USER MOD reduce.3.24.130724 H: found=0, std=0, add=725, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 727 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 75 HIS :FLIP no HE2:sc= -0.444 F(o=-1.3,f=-0.44) USER MOD Set 1.2: A 76 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 79 THR OG1 : rot -154:sc= 0 USER MOD Set 2.1: A 47 GLN : amide:sc= 0 X(o=0,f=0.064) USER MOD Set 2.2: A 73 TYR OH : rot 90:sc= 0 USER MOD Set 3.1: A 27 HIS : no HE2:sc= -0.651 K(o=-1.1,f=-2.2) USER MOD Set 3.2: A 91 ASN : amide:sc= -0.474 K(o=-1.1,f=-4!) USER MOD Single : A 11 MET CE :methyl -136:sc= -0.0918 (180deg=-3.57!) USER MOD Single : A 23 GLN : amide:sc=-0.00717 X(o=-0.0072,f=-0.069) USER MOD Single : A 25 CYS SG : rot 80:sc= 0.39 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.66 F(o=-2.4!,f=-0.66) USER MOD Single : A 39 THR OG1 : rot 85:sc= 1.01 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.0024) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.0436 K(o=-0.044,f=-1.8!) USER MOD Single : A 55 LYS NZ :NH3+ 161:sc= -0.0286 (180deg=-0.254) USER MOD Single : A 56 GLN : amide:sc= -0.439 X(o=-0.44,f=-0.068) USER MOD Single : A 60 SER OG : rot -65:sc= 0.0664 USER MOD Single : A 62 SER OG : rot 150:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.156 K(o=-0.16,f=-2) USER MOD Single : A 67 ASN : amide:sc= -0.602 K(o=-0.6,f=-5.6!) USER MOD Single : A 72 GLN : amide:sc= -0.928 X(o=-0.93,f=-0.43) USER MOD Single : A 74 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 LYS NZ :NH3+ -143:sc=-0.00871 (180deg=-0.605) USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 HIS : no HD1:sc= -0.316 X(o=-0.32,f=-0.32) USER MOD Single : A 93 MET CE :methyl -122:sc= -0.0409 (180deg=-0.53) USER MOD Single : A 97 LYS NZ :NH3+ 132:sc= -0.244 (180deg=-0.954) USER MOD Single : A 99 TYR OH : rot 30:sc= -0.871 USER MOD ----------------------------------------------------------------- ATOM 144 N MET A 11 8.635 7.728 -6.091 1.00 0.77 N ATOM 145 CA MET A 11 7.590 7.772 -7.108 1.00 0.68 C ATOM 146 C MET A 11 6.215 7.563 -6.483 1.00 0.61 C ATOM 147 O MET A 11 5.951 6.523 -5.880 1.00 0.63 O ATOM 148 CB MET A 11 7.840 6.712 -8.183 1.00 0.70 C ATOM 149 CG MET A 11 8.293 5.372 -7.625 1.00 0.72 C ATOM 150 SD MET A 11 6.959 4.160 -7.558 1.00 1.23 S ATOM 151 CE MET A 11 7.367 3.126 -8.964 1.00 0.74 C ATOM 0 HA MET A 11 7.615 8.758 -7.572 1.00 0.68 H new ATOM 0 HB2 MET A 11 6.925 6.566 -8.757 1.00 0.70 H new ATOM 0 HB3 MET A 11 8.596 7.081 -8.876 1.00 0.70 H new ATOM 0 HG2 MET A 11 9.103 4.981 -8.241 1.00 0.72 H new ATOM 0 HG3 MET A 11 8.697 5.518 -6.623 1.00 0.72 H new ATOM 0 HE1 MET A 11 6.462 2.909 -9.531 1.00 0.74 H new ATOM 0 HE2 MET A 11 8.079 3.647 -9.604 1.00 0.74 H new ATOM 0 HE3 MET A 11 7.809 2.193 -8.614 1.00 0.74 H new ATOM 161 N ALA A 12 5.348 8.561 -6.628 1.00 0.57 N ATOM 162 CA ALA A 12 3.996 8.489 -6.086 1.00 0.56 C ATOM 163 C ALA A 12 3.306 7.196 -6.499 1.00 0.48 C ATOM 164 O ALA A 12 3.646 6.592 -7.516 1.00 0.46 O ATOM 165 CB ALA A 12 3.182 9.693 -6.537 1.00 0.62 C ATOM 0 H ALA A 12 5.559 9.431 -7.117 1.00 0.57 H new ATOM 0 HA ALA A 12 4.067 8.499 -4.998 1.00 0.56 H new ATOM 0 HB1 ALA A 12 2.175 9.626 -6.125 1.00 0.62 H new ATOM 0 HB2 ALA A 12 3.659 10.607 -6.184 1.00 0.62 H new ATOM 0 HB3 ALA A 12 3.128 9.709 -7.626 1.00 0.62 H new ATOM 171 N ILE A 13 2.339 6.777 -5.694 1.00 0.46 N ATOM 172 CA ILE A 13 1.588 5.557 -5.957 1.00 0.44 C ATOM 173 C ILE A 13 0.964 5.590 -7.352 1.00 0.43 C ATOM 174 O ILE A 13 0.773 4.548 -7.981 1.00 0.45 O ATOM 175 CB ILE A 13 0.498 5.354 -4.879 1.00 0.48 C ATOM 176 CG1 ILE A 13 0.980 4.356 -3.825 1.00 0.65 C ATOM 177 CG2 ILE A 13 -0.819 4.888 -5.489 1.00 0.54 C ATOM 178 CD1 ILE A 13 0.289 4.506 -2.488 1.00 0.58 C ATOM 0 H ILE A 13 2.055 7.269 -4.847 1.00 0.46 H new ATOM 0 HA ILE A 13 2.279 4.715 -5.917 1.00 0.44 H new ATOM 0 HB ILE A 13 0.316 6.318 -4.403 1.00 0.48 H new ATOM 0 HG12 ILE A 13 0.820 3.343 -4.196 1.00 0.65 H new ATOM 0 HG13 ILE A 13 2.054 4.478 -3.685 1.00 0.65 H new ATOM 0 HG21 ILE A 13 -1.559 4.757 -4.700 1.00 0.54 H new ATOM 0 HG22 ILE A 13 -1.175 5.634 -6.200 1.00 0.54 H new ATOM 0 HG23 ILE A 13 -0.666 3.940 -6.004 1.00 0.54 H new ATOM 0 HD11 ILE A 13 0.681 3.766 -1.791 1.00 0.58 H new ATOM 0 HD12 ILE A 13 0.470 5.506 -2.095 1.00 0.58 H new ATOM 0 HD13 ILE A 13 -0.783 4.354 -2.613 1.00 0.58 H new ATOM 190 N ARG A 14 0.652 6.791 -7.831 1.00 0.47 N ATOM 191 CA ARG A 14 0.056 6.959 -9.152 1.00 0.53 C ATOM 192 C ARG A 14 0.927 6.315 -10.225 1.00 0.51 C ATOM 193 O ARG A 14 0.425 5.832 -11.241 1.00 0.66 O ATOM 194 CB ARG A 14 -0.144 8.445 -9.459 1.00 0.62 C ATOM 195 CG ARG A 14 1.157 9.220 -9.591 1.00 1.28 C ATOM 196 CD ARG A 14 0.972 10.686 -9.239 1.00 1.42 C ATOM 197 NE ARG A 14 0.156 11.388 -10.227 1.00 1.82 N ATOM 198 CZ ARG A 14 -0.284 12.633 -10.070 1.00 2.23 C ATOM 199 NH1 ARG A 14 0.006 13.310 -8.965 1.00 2.63 N ATOM 200 NH2 ARG A 14 -1.016 13.203 -11.017 1.00 2.82 N ATOM 0 H ARG A 14 0.802 7.663 -7.323 1.00 0.47 H new ATOM 0 HA ARG A 14 -0.915 6.463 -9.153 1.00 0.53 H new ATOM 0 HB2 ARG A 14 -0.711 8.543 -10.385 1.00 0.62 H new ATOM 0 HB3 ARG A 14 -0.745 8.893 -8.668 1.00 0.62 H new ATOM 0 HG2 ARG A 14 1.911 8.781 -8.938 1.00 1.28 H new ATOM 0 HG3 ARG A 14 1.530 9.134 -10.611 1.00 1.28 H new ATOM 0 HD2 ARG A 14 0.503 10.767 -8.258 1.00 1.42 H new ATOM 0 HD3 ARG A 14 1.947 11.167 -9.167 1.00 1.42 H new ATOM 0 HE ARG A 14 -0.090 10.895 -11.086 1.00 1.82 H new ATOM 0 HH11 ARG A 14 0.568 12.875 -8.233 1.00 2.63 H new ATOM 0 HH12 ARG A 14 -0.333 14.265 -8.848 1.00 2.63 H new ATOM 0 HH21 ARG A 14 -1.242 12.687 -11.867 1.00 2.82 H new ATOM 0 HH22 ARG A 14 -1.353 14.158 -10.896 1.00 2.82 H new ATOM 214 N LEU A 15 2.237 6.313 -9.991 1.00 0.43 N ATOM 215 CA LEU A 15 3.183 5.726 -10.932 1.00 0.46 C ATOM 216 C LEU A 15 3.137 4.204 -10.865 1.00 0.42 C ATOM 217 O LEU A 15 3.244 3.525 -11.886 1.00 0.44 O ATOM 218 CB LEU A 15 4.601 6.218 -10.636 1.00 0.54 C ATOM 219 CG LEU A 15 5.505 6.364 -11.864 1.00 0.64 C ATOM 220 CD1 LEU A 15 6.555 7.439 -11.629 1.00 1.44 C ATOM 221 CD2 LEU A 15 6.165 5.035 -12.198 1.00 1.51 C ATOM 0 H LEU A 15 2.666 6.712 -9.156 1.00 0.43 H new ATOM 0 HA LEU A 15 2.901 6.038 -11.937 1.00 0.46 H new ATOM 0 HB2 LEU A 15 4.537 7.183 -10.134 1.00 0.54 H new ATOM 0 HB3 LEU A 15 5.071 5.526 -9.938 1.00 0.54 H new ATOM 0 HG LEU A 15 4.890 6.666 -12.712 1.00 0.64 H new ATOM 0 HD11 LEU A 15 7.188 7.529 -12.512 1.00 1.44 H new ATOM 0 HD12 LEU A 15 6.063 8.392 -11.437 1.00 1.44 H new ATOM 0 HD13 LEU A 15 7.168 7.167 -10.769 1.00 1.44 H new ATOM 0 HD21 LEU A 15 6.804 5.156 -13.073 1.00 1.51 H new ATOM 0 HD22 LEU A 15 6.767 4.705 -11.352 1.00 1.51 H new ATOM 0 HD23 LEU A 15 5.397 4.291 -12.409 1.00 1.51 H new ATOM 233 N LEU A 16 2.984 3.676 -9.653 1.00 0.38 N ATOM 234 CA LEU A 16 2.919 2.234 -9.445 1.00 0.38 C ATOM 235 C LEU A 16 1.865 1.599 -10.354 1.00 0.36 C ATOM 236 O LEU A 16 0.671 1.848 -10.190 1.00 0.35 O ATOM 237 CB LEU A 16 2.595 1.923 -7.980 1.00 0.39 C ATOM 238 CG LEU A 16 3.422 0.798 -7.349 1.00 0.67 C ATOM 239 CD1 LEU A 16 3.188 -0.517 -8.078 1.00 0.92 C ATOM 240 CD2 LEU A 16 4.901 1.154 -7.352 1.00 0.93 C ATOM 0 H LEU A 16 2.903 4.228 -8.799 1.00 0.38 H new ATOM 0 HA LEU A 16 3.893 1.812 -9.694 1.00 0.38 H new ATOM 0 HB2 LEU A 16 2.739 2.830 -7.393 1.00 0.39 H new ATOM 0 HB3 LEU A 16 1.540 1.660 -7.907 1.00 0.39 H new ATOM 0 HG LEU A 16 3.099 0.677 -6.315 1.00 0.67 H new ATOM 0 HD11 LEU A 16 3.785 -1.302 -7.613 1.00 0.92 H new ATOM 0 HD12 LEU A 16 2.132 -0.782 -8.021 1.00 0.92 H new ATOM 0 HD13 LEU A 16 3.479 -0.410 -9.123 1.00 0.92 H new ATOM 0 HD21 LEU A 16 5.471 0.343 -6.900 1.00 0.93 H new ATOM 0 HD22 LEU A 16 5.237 1.306 -8.378 1.00 0.93 H new ATOM 0 HD23 LEU A 16 5.056 2.069 -6.780 1.00 0.93 H new ATOM 252 N PRO A 17 2.291 0.769 -11.329 1.00 0.38 N ATOM 253 CA PRO A 17 1.367 0.107 -12.256 1.00 0.40 C ATOM 254 C PRO A 17 0.280 -0.675 -11.526 1.00 0.35 C ATOM 255 O PRO A 17 0.573 -1.542 -10.703 1.00 0.35 O ATOM 256 CB PRO A 17 2.268 -0.845 -13.047 1.00 0.46 C ATOM 257 CG PRO A 17 3.629 -0.248 -12.953 1.00 0.48 C ATOM 258 CD PRO A 17 3.697 0.412 -11.605 1.00 0.43 C ATOM 0 HA PRO A 17 0.835 0.825 -12.880 1.00 0.40 H new ATOM 0 HB2 PRO A 17 2.247 -1.850 -12.626 1.00 0.46 H new ATOM 0 HB3 PRO A 17 1.943 -0.927 -14.084 1.00 0.46 H new ATOM 0 HG2 PRO A 17 4.399 -1.013 -13.053 1.00 0.48 H new ATOM 0 HG3 PRO A 17 3.794 0.476 -13.751 1.00 0.48 H new ATOM 0 HD2 PRO A 17 4.097 -0.262 -10.847 1.00 0.43 H new ATOM 0 HD3 PRO A 17 4.340 1.292 -11.620 1.00 0.43 H new ATOM 266 N LEU A 18 -0.975 -0.359 -11.833 1.00 0.40 N ATOM 267 CA LEU A 18 -2.112 -1.030 -11.209 1.00 0.41 C ATOM 268 C LEU A 18 -2.024 -2.554 -11.357 1.00 0.36 C ATOM 269 O LEU A 18 -2.177 -3.275 -10.371 1.00 0.37 O ATOM 270 CB LEU A 18 -3.429 -0.516 -11.799 1.00 0.51 C ATOM 271 CG LEU A 18 -4.462 -0.031 -10.773 1.00 0.76 C ATOM 272 CD1 LEU A 18 -4.837 -1.153 -9.816 1.00 1.36 C ATOM 273 CD2 LEU A 18 -3.931 1.171 -10.004 1.00 1.64 C ATOM 0 H LEU A 18 -1.231 0.359 -12.511 1.00 0.40 H new ATOM 0 HA LEU A 18 -2.084 -0.797 -10.144 1.00 0.41 H new ATOM 0 HB2 LEU A 18 -3.207 0.304 -12.482 1.00 0.51 H new ATOM 0 HB3 LEU A 18 -3.877 -1.312 -12.393 1.00 0.51 H new ATOM 0 HG LEU A 18 -5.359 0.274 -11.311 1.00 0.76 H new ATOM 0 HD11 LEU A 18 -5.570 -0.788 -9.097 1.00 1.36 H new ATOM 0 HD12 LEU A 18 -5.263 -1.984 -10.378 1.00 1.36 H new ATOM 0 HD13 LEU A 18 -3.947 -1.492 -9.286 1.00 1.36 H new ATOM 0 HD21 LEU A 18 -4.678 1.500 -9.282 1.00 1.64 H new ATOM 0 HD22 LEU A 18 -3.017 0.893 -9.479 1.00 1.64 H new ATOM 0 HD23 LEU A 18 -3.717 1.982 -10.700 1.00 1.64 H new ATOM 285 N PRO A 19 -1.783 -3.077 -12.583 1.00 0.36 N ATOM 286 CA PRO A 19 -1.685 -4.523 -12.814 1.00 0.41 C ATOM 287 C PRO A 19 -0.719 -5.206 -11.851 1.00 0.39 C ATOM 288 O PRO A 19 -0.870 -6.389 -11.544 1.00 0.44 O ATOM 289 CB PRO A 19 -1.173 -4.640 -14.259 1.00 0.49 C ATOM 290 CG PRO A 19 -0.753 -3.262 -14.651 1.00 0.59 C ATOM 291 CD PRO A 19 -1.590 -2.325 -13.833 1.00 0.40 C ATOM 0 HA PRO A 19 -2.644 -5.015 -12.653 1.00 0.41 H new ATOM 0 HB2 PRO A 19 -0.338 -5.337 -14.323 1.00 0.49 H new ATOM 0 HB3 PRO A 19 -1.953 -5.015 -14.922 1.00 0.49 H new ATOM 0 HG2 PRO A 19 0.308 -3.108 -14.456 1.00 0.59 H new ATOM 0 HG3 PRO A 19 -0.909 -3.095 -15.717 1.00 0.59 H new ATOM 0 HD2 PRO A 19 -1.084 -1.375 -13.661 1.00 0.40 H new ATOM 0 HD3 PRO A 19 -2.538 -2.098 -14.320 1.00 0.40 H new ATOM 299 N VAL A 20 0.274 -4.459 -11.377 1.00 0.38 N ATOM 300 CA VAL A 20 1.257 -5.001 -10.446 1.00 0.44 C ATOM 301 C VAL A 20 0.756 -4.907 -9.008 1.00 0.42 C ATOM 302 O VAL A 20 0.993 -5.804 -8.199 1.00 0.46 O ATOM 303 CB VAL A 20 2.610 -4.271 -10.560 1.00 0.51 C ATOM 304 CG1 VAL A 20 3.659 -4.953 -9.697 1.00 0.65 C ATOM 305 CG2 VAL A 20 3.062 -4.210 -12.011 1.00 0.56 C ATOM 0 H VAL A 20 0.419 -3.479 -11.622 1.00 0.38 H new ATOM 0 HA VAL A 20 1.401 -6.048 -10.712 1.00 0.44 H new ATOM 0 HB VAL A 20 2.483 -3.250 -10.199 1.00 0.51 H new ATOM 0 HG11 VAL A 20 4.607 -4.424 -9.790 1.00 0.65 H new ATOM 0 HG12 VAL A 20 3.338 -4.941 -8.656 1.00 0.65 H new ATOM 0 HG13 VAL A 20 3.786 -5.985 -10.025 1.00 0.65 H new ATOM 0 HG21 VAL A 20 4.019 -3.691 -12.073 1.00 0.56 H new ATOM 0 HG22 VAL A 20 3.172 -5.222 -12.401 1.00 0.56 H new ATOM 0 HG23 VAL A 20 2.319 -3.673 -12.601 1.00 0.56 H new ATOM 315 N ARG A 21 0.065 -3.815 -8.697 1.00 0.42 N ATOM 316 CA ARG A 21 -0.474 -3.605 -7.357 1.00 0.46 C ATOM 317 C ARG A 21 -1.468 -4.702 -6.991 1.00 0.39 C ATOM 318 O ARG A 21 -1.484 -5.188 -5.861 1.00 0.38 O ATOM 319 CB ARG A 21 -1.157 -2.238 -7.267 1.00 0.54 C ATOM 320 CG ARG A 21 -0.192 -1.068 -7.367 1.00 1.17 C ATOM 321 CD ARG A 21 0.253 -0.594 -5.993 1.00 0.77 C ATOM 322 NE ARG A 21 1.039 -1.606 -5.293 1.00 1.75 N ATOM 323 CZ ARG A 21 0.998 -1.794 -3.976 1.00 2.57 C ATOM 324 NH1 ARG A 21 0.213 -1.038 -3.219 1.00 2.82 N ATOM 325 NH2 ARG A 21 1.742 -2.738 -3.415 1.00 3.62 N ATOM 0 H ARG A 21 -0.135 -3.061 -9.355 1.00 0.42 H new ATOM 0 HA ARG A 21 0.356 -3.639 -6.651 1.00 0.46 H new ATOM 0 HB2 ARG A 21 -1.896 -2.157 -8.064 1.00 0.54 H new ATOM 0 HB3 ARG A 21 -1.698 -2.173 -6.323 1.00 0.54 H new ATOM 0 HG2 ARG A 21 0.680 -1.363 -7.951 1.00 1.17 H new ATOM 0 HG3 ARG A 21 -0.670 -0.246 -7.900 1.00 1.17 H new ATOM 0 HD2 ARG A 21 0.844 0.316 -6.097 1.00 0.77 H new ATOM 0 HD3 ARG A 21 -0.623 -0.339 -5.396 1.00 0.77 H new ATOM 0 HE ARG A 21 1.655 -2.203 -5.845 1.00 1.75 H new ATOM 0 HH11 ARG A 21 -0.361 -0.311 -3.646 1.00 2.82 H new ATOM 0 HH12 ARG A 21 0.183 -1.184 -2.210 1.00 2.82 H new ATOM 0 HH21 ARG A 21 2.347 -3.321 -3.993 1.00 3.62 H new ATOM 0 HH22 ARG A 21 1.709 -2.881 -2.406 1.00 3.62 H new ATOM 339 N ALA A 22 -2.298 -5.084 -7.959 1.00 0.40 N ATOM 340 CA ALA A 22 -3.304 -6.118 -7.749 1.00 0.40 C ATOM 341 C ALA A 22 -2.679 -7.429 -7.276 1.00 0.35 C ATOM 342 O ALA A 22 -3.359 -8.274 -6.694 1.00 0.37 O ATOM 343 CB ALA A 22 -4.098 -6.342 -9.028 1.00 0.48 C ATOM 0 H ALA A 22 -2.292 -4.690 -8.900 1.00 0.40 H new ATOM 0 HA ALA A 22 -3.976 -5.773 -6.963 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.847 -7.116 -8.861 1.00 0.48 H new ATOM 0 HB2 ALA A 22 -4.593 -5.415 -9.316 1.00 0.48 H new ATOM 0 HB3 ALA A 22 -3.424 -6.656 -9.825 1.00 0.48 H new ATOM 349 N GLN A 23 -1.383 -7.594 -7.528 1.00 0.36 N ATOM 350 CA GLN A 23 -0.679 -8.807 -7.124 1.00 0.39 C ATOM 351 C GLN A 23 -0.577 -8.896 -5.605 1.00 0.34 C ATOM 352 O GLN A 23 -1.004 -9.881 -5.003 1.00 0.42 O ATOM 353 CB GLN A 23 0.718 -8.846 -7.744 1.00 0.49 C ATOM 354 CG GLN A 23 1.060 -10.180 -8.389 1.00 0.96 C ATOM 355 CD GLN A 23 1.589 -10.028 -9.801 1.00 1.44 C ATOM 356 OE1 GLN A 23 2.408 -9.152 -10.079 1.00 2.14 O ATOM 357 NE2 GLN A 23 1.120 -10.882 -10.704 1.00 2.10 N ATOM 0 H GLN A 23 -0.802 -6.907 -8.008 1.00 0.36 H new ATOM 0 HA GLN A 23 -1.250 -9.663 -7.483 1.00 0.39 H new ATOM 0 HB2 GLN A 23 0.796 -8.059 -8.494 1.00 0.49 H new ATOM 0 HB3 GLN A 23 1.455 -8.625 -6.972 1.00 0.49 H new ATOM 0 HG2 GLN A 23 1.804 -10.693 -7.780 1.00 0.96 H new ATOM 0 HG3 GLN A 23 0.171 -10.810 -8.404 1.00 0.96 H new ATOM 0 HE21 GLN A 23 0.442 -11.593 -10.430 1.00 2.10 H new ATOM 0 HE22 GLN A 23 1.438 -10.827 -11.672 1.00 2.10 H new ATOM 366 N LEU A 24 -0.009 -7.862 -4.989 1.00 0.29 N ATOM 367 CA LEU A 24 0.141 -7.828 -3.539 1.00 0.30 C ATOM 368 C LEU A 24 -1.215 -7.657 -2.866 1.00 0.30 C ATOM 369 O LEU A 24 -1.455 -8.202 -1.790 1.00 0.31 O ATOM 370 CB LEU A 24 1.080 -6.692 -3.122 1.00 0.38 C ATOM 371 CG LEU A 24 1.352 -6.590 -1.619 1.00 0.43 C ATOM 372 CD1 LEU A 24 2.184 -7.769 -1.141 1.00 1.51 C ATOM 373 CD2 LEU A 24 2.050 -5.277 -1.295 1.00 1.40 C ATOM 0 H LEU A 24 0.354 -7.039 -5.471 1.00 0.29 H new ATOM 0 HA LEU A 24 0.574 -8.776 -3.219 1.00 0.30 H new ATOM 0 HB2 LEU A 24 2.031 -6.820 -3.639 1.00 0.38 H new ATOM 0 HB3 LEU A 24 0.656 -5.748 -3.463 1.00 0.38 H new ATOM 0 HG LEU A 24 0.397 -6.614 -1.095 1.00 0.43 H new ATOM 0 HD11 LEU A 24 2.365 -7.676 -0.070 1.00 1.51 H new ATOM 0 HD12 LEU A 24 1.648 -8.697 -1.339 1.00 1.51 H new ATOM 0 HD13 LEU A 24 3.137 -7.781 -1.671 1.00 1.51 H new ATOM 0 HD21 LEU A 24 2.237 -5.219 -0.223 1.00 1.40 H new ATOM 0 HD22 LEU A 24 2.997 -5.227 -1.832 1.00 1.40 H new ATOM 0 HD23 LEU A 24 1.416 -4.444 -1.598 1.00 1.40 H new ATOM 385 N CYS A 25 -2.101 -6.905 -3.511 1.00 0.34 N ATOM 386 CA CYS A 25 -3.436 -6.670 -2.975 1.00 0.39 C ATOM 387 C CYS A 25 -4.177 -7.990 -2.806 1.00 0.39 C ATOM 388 O CYS A 25 -4.910 -8.185 -1.836 1.00 0.42 O ATOM 389 CB CYS A 25 -4.224 -5.738 -3.896 1.00 0.47 C ATOM 390 SG CYS A 25 -3.632 -4.029 -3.900 1.00 0.55 S ATOM 0 H CYS A 25 -1.918 -6.449 -4.405 1.00 0.34 H new ATOM 0 HA CYS A 25 -3.338 -6.195 -1.999 1.00 0.39 H new ATOM 0 HB2 CYS A 25 -4.181 -6.128 -4.913 1.00 0.47 H new ATOM 0 HB3 CYS A 25 -5.271 -5.748 -3.595 1.00 0.47 H new ATOM 0 HG CYS A 25 -2.591 -3.932 -4.673 1.00 0.55 H new ATOM 396 N ALA A 26 -3.979 -8.893 -3.761 1.00 0.40 N ATOM 397 CA ALA A 26 -4.613 -10.203 -3.720 1.00 0.45 C ATOM 398 C ALA A 26 -4.188 -10.965 -2.473 1.00 0.42 C ATOM 399 O ALA A 26 -5.011 -11.574 -1.790 1.00 0.46 O ATOM 400 CB ALA A 26 -4.259 -10.996 -4.967 1.00 0.52 C ATOM 0 H ALA A 26 -3.383 -8.739 -4.574 1.00 0.40 H new ATOM 0 HA ALA A 26 -5.693 -10.063 -3.686 1.00 0.45 H new ATOM 0 HB1 ALA A 26 -4.739 -11.974 -4.925 1.00 0.52 H new ATOM 0 HB2 ALA A 26 -4.606 -10.459 -5.850 1.00 0.52 H new ATOM 0 HB3 ALA A 26 -3.178 -11.124 -5.022 1.00 0.52 H new ATOM 406 N HIS A 27 -2.889 -10.929 -2.188 1.00 0.37 N ATOM 407 CA HIS A 27 -2.339 -11.607 -1.022 1.00 0.37 C ATOM 408 C HIS A 27 -2.949 -11.053 0.261 1.00 0.38 C ATOM 409 O HIS A 27 -3.418 -11.806 1.115 1.00 0.44 O ATOM 410 CB HIS A 27 -0.819 -11.446 -0.994 1.00 0.37 C ATOM 411 CG HIS A 27 -0.182 -11.943 0.267 1.00 0.42 C ATOM 412 ND1 HIS A 27 -0.043 -13.283 0.562 1.00 0.62 N ATOM 413 CD2 HIS A 27 0.353 -11.272 1.316 1.00 0.55 C ATOM 414 CE1 HIS A 27 0.549 -13.414 1.736 1.00 0.72 C ATOM 415 NE2 HIS A 27 0.800 -12.209 2.213 1.00 0.68 N ATOM 0 H HIS A 27 -2.197 -10.435 -2.752 1.00 0.37 H new ATOM 0 HA HIS A 27 -2.585 -12.667 -1.089 1.00 0.37 H new ATOM 0 HB2 HIS A 27 -0.391 -11.981 -1.842 1.00 0.37 H new ATOM 0 HB3 HIS A 27 -0.572 -10.392 -1.124 1.00 0.37 H new ATOM 0 HD1 HIS A 27 -0.349 -14.053 -0.033 1.00 0.62 H new ATOM 0 HD2 HIS A 27 0.416 -10.199 1.425 1.00 0.55 H new ATOM 0 HE1 HIS A 27 0.787 -14.348 2.223 1.00 0.72 H new ATOM 424 N LEU A 28 -2.934 -9.732 0.384 1.00 0.37 N ATOM 425 CA LEU A 28 -3.478 -9.059 1.557 1.00 0.45 C ATOM 426 C LEU A 28 -4.962 -9.372 1.732 1.00 0.49 C ATOM 427 O LEU A 28 -5.505 -9.256 2.831 1.00 0.51 O ATOM 428 CB LEU A 28 -3.270 -7.547 1.437 1.00 0.51 C ATOM 429 CG LEU A 28 -1.893 -7.036 1.878 1.00 0.56 C ATOM 430 CD1 LEU A 28 -1.690 -7.257 3.368 1.00 1.09 C ATOM 431 CD2 LEU A 28 -0.783 -7.709 1.080 1.00 0.99 C ATOM 0 H LEU A 28 -2.548 -9.102 -0.319 1.00 0.37 H new ATOM 0 HA LEU A 28 -2.948 -9.426 2.436 1.00 0.45 H new ATOM 0 HB2 LEU A 28 -3.431 -7.256 0.399 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -4.033 -7.044 2.031 1.00 0.51 H new ATOM 0 HG LEU A 28 -1.851 -5.965 1.681 1.00 0.56 H new ATOM 0 HD11 LEU A 28 -0.707 -6.888 3.660 1.00 1.09 H new ATOM 0 HD12 LEU A 28 -2.459 -6.720 3.924 1.00 1.09 H new ATOM 0 HD13 LEU A 28 -1.758 -8.322 3.590 1.00 1.09 H new ATOM 0 HD21 LEU A 28 0.184 -7.330 1.411 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -0.824 -8.787 1.238 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -0.914 -7.492 0.020 1.00 0.99 H new ATOM 443 N ASP A 29 -5.613 -9.769 0.642 1.00 0.60 N ATOM 444 CA ASP A 29 -7.033 -10.098 0.676 1.00 0.69 C ATOM 445 C ASP A 29 -7.269 -11.424 1.392 1.00 0.57 C ATOM 446 O ASP A 29 -8.268 -11.594 2.091 1.00 0.55 O ATOM 447 CB ASP A 29 -7.598 -10.164 -0.745 1.00 0.94 C ATOM 448 CG ASP A 29 -9.092 -9.903 -0.788 1.00 0.97 C ATOM 449 OD1 ASP A 29 -9.608 -9.247 0.140 1.00 1.20 O ATOM 450 OD2 ASP A 29 -9.746 -10.357 -1.751 1.00 1.12 O ATOM 0 H ASP A 29 -5.179 -9.870 -0.275 1.00 0.60 H new ATOM 0 HA ASP A 29 -7.548 -9.312 1.228 1.00 0.69 H new ATOM 0 HB2 ASP A 29 -7.086 -9.433 -1.370 1.00 0.94 H new ATOM 0 HB3 ASP A 29 -7.392 -11.146 -1.170 1.00 0.94 H new ATOM 455 N ALA A 30 -6.343 -12.360 1.214 1.00 0.56 N ATOM 456 CA ALA A 30 -6.451 -13.672 1.843 1.00 0.58 C ATOM 457 C ALA A 30 -6.297 -13.568 3.356 1.00 0.46 C ATOM 458 O ALA A 30 -6.927 -14.314 4.107 1.00 0.54 O ATOM 459 CB ALA A 30 -5.410 -14.621 1.267 1.00 0.68 C ATOM 0 H ALA A 30 -5.509 -12.235 0.640 1.00 0.56 H new ATOM 0 HA ALA A 30 -7.444 -14.069 1.632 1.00 0.58 H new ATOM 0 HB1 ALA A 30 -5.502 -15.596 1.745 1.00 0.68 H new ATOM 0 HB2 ALA A 30 -5.569 -14.727 0.194 1.00 0.68 H new ATOM 0 HB3 ALA A 30 -4.413 -14.221 1.449 1.00 0.68 H new ATOM 465 N LEU A 31 -5.453 -12.641 3.797 1.00 0.37 N ATOM 466 CA LEU A 31 -5.213 -12.437 5.220 1.00 0.40 C ATOM 467 C LEU A 31 -6.416 -11.783 5.891 1.00 0.40 C ATOM 468 O LEU A 31 -6.493 -11.712 7.118 1.00 0.45 O ATOM 469 CB LEU A 31 -3.968 -11.576 5.429 1.00 0.45 C ATOM 470 CG LEU A 31 -2.657 -12.354 5.525 1.00 0.64 C ATOM 471 CD1 LEU A 31 -2.176 -12.760 4.141 1.00 1.10 C ATOM 472 CD2 LEU A 31 -1.601 -11.528 6.240 1.00 1.16 C ATOM 0 H LEU A 31 -4.923 -12.018 3.187 1.00 0.37 H new ATOM 0 HA LEU A 31 -5.054 -13.413 5.678 1.00 0.40 H new ATOM 0 HB2 LEU A 31 -3.893 -10.866 4.606 1.00 0.45 H new ATOM 0 HB3 LEU A 31 -4.096 -10.994 6.341 1.00 0.45 H new ATOM 0 HG LEU A 31 -2.834 -13.260 6.104 1.00 0.64 H new ATOM 0 HD11 LEU A 31 -1.241 -13.313 4.229 1.00 1.10 H new ATOM 0 HD12 LEU A 31 -2.927 -13.390 3.665 1.00 1.10 H new ATOM 0 HD13 LEU A 31 -2.014 -11.868 3.536 1.00 1.10 H new ATOM 0 HD21 LEU A 31 -0.673 -12.097 6.300 1.00 1.16 H new ATOM 0 HD22 LEU A 31 -1.426 -10.605 5.688 1.00 1.16 H new ATOM 0 HD23 LEU A 31 -1.946 -11.289 7.246 1.00 1.16 H new ATOM 484 N ASP A 32 -7.356 -11.308 5.076 1.00 0.40 N ATOM 485 CA ASP A 32 -8.559 -10.657 5.584 1.00 0.46 C ATOM 486 C ASP A 32 -8.199 -9.508 6.521 1.00 0.46 C ATOM 487 O ASP A 32 -8.901 -9.246 7.499 1.00 0.57 O ATOM 488 CB ASP A 32 -9.447 -11.669 6.311 1.00 0.52 C ATOM 489 CG ASP A 32 -9.465 -13.021 5.624 1.00 1.20 C ATOM 490 OD1 ASP A 32 -9.942 -13.095 4.472 1.00 1.57 O ATOM 491 OD2 ASP A 32 -9.003 -14.005 6.238 1.00 2.03 O ATOM 0 H ASP A 32 -7.306 -11.363 4.059 1.00 0.40 H new ATOM 0 HA ASP A 32 -9.109 -10.251 4.735 1.00 0.46 H new ATOM 0 HB2 ASP A 32 -9.093 -11.789 7.335 1.00 0.52 H new ATOM 0 HB3 ASP A 32 -10.464 -11.280 6.369 1.00 0.52 H new ATOM 496 N VAL A 33 -7.100 -8.824 6.214 1.00 0.42 N ATOM 497 CA VAL A 33 -6.641 -7.706 7.029 1.00 0.43 C ATOM 498 C VAL A 33 -6.863 -6.375 6.317 1.00 0.42 C ATOM 499 O VAL A 33 -6.148 -5.403 6.562 1.00 0.52 O ATOM 500 CB VAL A 33 -5.147 -7.847 7.379 1.00 0.48 C ATOM 501 CG1 VAL A 33 -4.925 -9.032 8.305 1.00 0.54 C ATOM 502 CG2 VAL A 33 -4.311 -7.986 6.115 1.00 0.50 C ATOM 0 H VAL A 33 -6.511 -9.026 5.406 1.00 0.42 H new ATOM 0 HA VAL A 33 -7.227 -7.722 7.948 1.00 0.43 H new ATOM 0 HB VAL A 33 -4.829 -6.943 7.899 1.00 0.48 H new ATOM 0 HG11 VAL A 33 -3.864 -9.116 8.541 1.00 0.54 H new ATOM 0 HG12 VAL A 33 -5.491 -8.886 9.225 1.00 0.54 H new ATOM 0 HG13 VAL A 33 -5.260 -9.945 7.814 1.00 0.54 H new ATOM 0 HG21 VAL A 33 -3.259 -8.084 6.383 1.00 0.50 H new ATOM 0 HG22 VAL A 33 -4.629 -8.871 5.564 1.00 0.50 H new ATOM 0 HG23 VAL A 33 -4.445 -7.102 5.491 1.00 0.50 H new ATOM 512 N TRP A 34 -7.858 -6.337 5.436 1.00 0.39 N ATOM 513 CA TRP A 34 -8.170 -5.122 4.691 1.00 0.38 C ATOM 514 C TRP A 34 -8.693 -4.031 5.621 1.00 0.33 C ATOM 515 O TRP A 34 -8.381 -2.852 5.448 1.00 0.34 O ATOM 516 CB TRP A 34 -9.195 -5.417 3.592 1.00 0.40 C ATOM 517 CG TRP A 34 -10.530 -5.850 4.118 1.00 0.39 C ATOM 518 CD1 TRP A 34 -10.855 -7.075 4.622 1.00 0.47 C ATOM 519 CD2 TRP A 34 -11.721 -5.057 4.190 1.00 0.37 C ATOM 520 NE1 TRP A 34 -12.175 -7.093 5.005 1.00 0.50 N ATOM 521 CE2 TRP A 34 -12.728 -5.866 4.750 1.00 0.44 C ATOM 522 CE3 TRP A 34 -12.033 -3.741 3.836 1.00 0.38 C ATOM 523 CZ2 TRP A 34 -14.023 -5.401 4.964 1.00 0.50 C ATOM 524 CZ3 TRP A 34 -13.319 -3.281 4.050 1.00 0.45 C ATOM 525 CH2 TRP A 34 -14.301 -4.109 4.609 1.00 0.50 C ATOM 0 H TRP A 34 -8.461 -7.131 5.221 1.00 0.39 H new ATOM 0 HA TRP A 34 -7.251 -4.764 4.227 1.00 0.38 H new ATOM 0 HB2 TRP A 34 -9.327 -4.524 2.980 1.00 0.40 H new ATOM 0 HB3 TRP A 34 -8.801 -6.196 2.939 1.00 0.40 H new ATOM 0 HD1 TRP A 34 -10.174 -7.909 4.708 1.00 0.47 H new ATOM 0 HE1 TRP A 34 -12.663 -7.890 5.413 1.00 0.50 H new ATOM 0 HE3 TRP A 34 -11.283 -3.095 3.403 1.00 0.38 H new ATOM 0 HZ2 TRP A 34 -14.781 -6.038 5.395 1.00 0.50 H new ATOM 0 HZ3 TRP A 34 -13.571 -2.266 3.782 1.00 0.45 H new ATOM 0 HH2 TRP A 34 -15.297 -3.720 4.763 1.00 0.50 H new ATOM 536 N GLN A 35 -9.490 -4.432 6.605 1.00 0.32 N ATOM 537 CA GLN A 35 -10.058 -3.493 7.567 1.00 0.33 C ATOM 538 C GLN A 35 -8.963 -2.827 8.394 1.00 0.32 C ATOM 539 O GLN A 35 -9.116 -1.694 8.848 1.00 0.35 O ATOM 540 CB GLN A 35 -11.045 -4.209 8.491 1.00 0.38 C ATOM 541 CG GLN A 35 -12.330 -3.432 8.730 1.00 1.12 C ATOM 542 CD GLN A 35 -12.228 -2.485 9.910 1.00 1.61 C ATOM 543 OE1 GLN A 35 -12.145 -2.915 11.060 1.00 2.15 O ATOM 544 NE2 GLN A 35 -12.233 -1.187 9.629 1.00 2.32 N ATOM 0 H GLN A 35 -9.758 -5.404 6.758 1.00 0.32 H new ATOM 0 HA GLN A 35 -10.587 -2.720 7.009 1.00 0.33 H new ATOM 0 HB2 GLN A 35 -11.292 -5.180 8.062 1.00 0.38 H new ATOM 0 HB3 GLN A 35 -10.561 -4.398 9.449 1.00 0.38 H new ATOM 0 HG2 GLN A 35 -12.579 -2.864 7.834 1.00 1.12 H new ATOM 0 HG3 GLN A 35 -13.147 -4.133 8.901 1.00 1.12 H new ATOM 0 HE21 GLN A 35 -12.304 -0.875 8.660 1.00 2.32 H new ATOM 0 HE22 GLN A 35 -12.166 -0.502 10.382 1.00 2.32 H new ATOM 553 N GLN A 36 -7.857 -3.541 8.586 1.00 0.33 N ATOM 554 CA GLN A 36 -6.737 -3.024 9.363 1.00 0.38 C ATOM 555 C GLN A 36 -6.006 -1.928 8.600 1.00 0.37 C ATOM 556 O GLN A 36 -5.558 -0.947 9.189 1.00 0.46 O ATOM 557 CB GLN A 36 -5.766 -4.153 9.714 1.00 0.45 C ATOM 558 CG GLN A 36 -6.132 -4.895 10.988 1.00 1.54 C ATOM 559 CD GLN A 36 -7.462 -5.615 10.882 1.00 2.38 C ATOM 560 OE1 GLN A 36 -7.628 -6.396 9.822 1.00 3.29 O flip ATOM 561 NE2 GLN A 36 -8.331 -5.471 11.743 1.00 2.41 N flip ATOM 0 H GLN A 36 -7.714 -4.480 8.213 1.00 0.33 H new ATOM 0 HA GLN A 36 -7.134 -2.597 10.284 1.00 0.38 H new ATOM 0 HB2 GLN A 36 -5.732 -4.862 8.887 1.00 0.45 H new ATOM 0 HB3 GLN A 36 -4.763 -3.739 9.820 1.00 0.45 H new ATOM 0 HG2 GLN A 36 -5.350 -5.617 11.221 1.00 1.54 H new ATOM 0 HG3 GLN A 36 -6.171 -4.189 11.817 1.00 1.54 H new ATOM 0 HE21 GLN A 36 -8.161 -4.860 12.542 1.00 2.41 H new ATOM 0 HE22 GLN A 36 -9.221 -5.962 11.657 1.00 2.41 H new ATOM 570 N LEU A 37 -5.886 -2.101 7.289 1.00 0.37 N ATOM 571 CA LEU A 37 -5.212 -1.117 6.452 1.00 0.40 C ATOM 572 C LEU A 37 -5.932 0.225 6.516 1.00 0.38 C ATOM 573 O LEU A 37 -5.334 1.246 6.858 1.00 0.42 O ATOM 574 CB LEU A 37 -5.143 -1.609 5.006 1.00 0.43 C ATOM 575 CG LEU A 37 -4.325 -2.885 4.796 1.00 0.46 C ATOM 576 CD1 LEU A 37 -4.859 -3.672 3.610 1.00 0.49 C ATOM 577 CD2 LEU A 37 -2.855 -2.547 4.596 1.00 0.65 C ATOM 0 H LEU A 37 -6.246 -2.911 6.784 1.00 0.37 H new ATOM 0 HA LEU A 37 -4.197 -0.984 6.828 1.00 0.40 H new ATOM 0 HB2 LEU A 37 -6.158 -1.783 4.648 1.00 0.43 H new ATOM 0 HB3 LEU A 37 -4.719 -0.817 4.388 1.00 0.43 H new ATOM 0 HG LEU A 37 -4.417 -3.505 5.688 1.00 0.46 H new ATOM 0 HD11 LEU A 37 -4.265 -4.576 3.476 1.00 0.49 H new ATOM 0 HD12 LEU A 37 -5.898 -3.945 3.793 1.00 0.49 H new ATOM 0 HD13 LEU A 37 -4.797 -3.060 2.710 1.00 0.49 H new ATOM 0 HD21 LEU A 37 -2.287 -3.466 4.448 1.00 0.65 H new ATOM 0 HD22 LEU A 37 -2.745 -1.907 3.720 1.00 0.65 H new ATOM 0 HD23 LEU A 37 -2.479 -2.026 5.476 1.00 0.65 H new ATOM 589 N ALA A 38 -7.218 0.213 6.177 1.00 0.36 N ATOM 590 CA ALA A 38 -8.034 1.424 6.197 1.00 0.37 C ATOM 591 C ALA A 38 -7.894 2.172 7.520 1.00 0.36 C ATOM 592 O ALA A 38 -7.501 3.338 7.546 1.00 0.41 O ATOM 593 CB ALA A 38 -9.493 1.078 5.940 1.00 0.39 C ATOM 0 H ALA A 38 -7.720 -0.625 5.884 1.00 0.36 H new ATOM 0 HA ALA A 38 -7.676 2.081 5.404 1.00 0.37 H new ATOM 0 HB1 ALA A 38 -10.091 1.989 5.957 1.00 0.39 H new ATOM 0 HB2 ALA A 38 -9.587 0.600 4.965 1.00 0.39 H new ATOM 0 HB3 ALA A 38 -9.847 0.397 6.714 1.00 0.39 H new ATOM 599 N THR A 39 -8.221 1.494 8.617 1.00 0.33 N ATOM 600 CA THR A 39 -8.139 2.095 9.945 1.00 0.36 C ATOM 601 C THR A 39 -6.715 2.535 10.275 1.00 0.37 C ATOM 602 O THR A 39 -6.512 3.556 10.933 1.00 0.40 O ATOM 603 CB THR A 39 -8.624 1.122 11.034 1.00 0.39 C ATOM 604 OG1 THR A 39 -9.786 0.416 10.580 1.00 0.36 O ATOM 605 CG2 THR A 39 -8.947 1.867 12.321 1.00 0.51 C ATOM 0 H THR A 39 -8.546 0.527 8.612 1.00 0.33 H new ATOM 0 HA THR A 39 -8.789 2.970 9.928 1.00 0.36 H new ATOM 0 HB THR A 39 -7.824 0.410 11.236 1.00 0.39 H new ATOM 0 HG1 THR A 39 -9.510 -0.366 10.057 1.00 0.36 H new ATOM 0 HG21 THR A 39 -9.288 1.158 13.076 1.00 0.51 H new ATOM 0 HG22 THR A 39 -8.053 2.378 12.680 1.00 0.51 H new ATOM 0 HG23 THR A 39 -9.732 2.599 12.130 1.00 0.51 H new ATOM 613 N ALA A 40 -5.733 1.759 9.822 1.00 0.38 N ATOM 614 CA ALA A 40 -4.330 2.079 10.075 1.00 0.43 C ATOM 615 C ALA A 40 -3.985 3.477 9.575 1.00 0.42 C ATOM 616 O ALA A 40 -3.175 4.181 10.178 1.00 0.47 O ATOM 617 CB ALA A 40 -3.422 1.050 9.420 1.00 0.47 C ATOM 0 H ALA A 40 -5.882 0.908 9.280 1.00 0.38 H new ATOM 0 HA ALA A 40 -4.172 2.054 11.153 1.00 0.43 H new ATOM 0 HB1 ALA A 40 -2.381 1.304 9.619 1.00 0.47 H new ATOM 0 HB2 ALA A 40 -3.638 0.062 9.827 1.00 0.47 H new ATOM 0 HB3 ALA A 40 -3.595 1.045 8.344 1.00 0.47 H new ATOM 623 N VAL A 41 -4.605 3.874 8.468 1.00 0.38 N ATOM 624 CA VAL A 41 -4.364 5.191 7.890 1.00 0.40 C ATOM 625 C VAL A 41 -5.532 6.130 8.172 1.00 0.41 C ATOM 626 O VAL A 41 -5.563 7.258 7.680 1.00 0.47 O ATOM 627 CB VAL A 41 -4.136 5.107 6.369 1.00 0.42 C ATOM 628 CG1 VAL A 41 -2.861 4.337 6.063 1.00 0.50 C ATOM 629 CG2 VAL A 41 -5.331 4.466 5.679 1.00 0.45 C ATOM 0 H VAL A 41 -5.277 3.304 7.954 1.00 0.38 H new ATOM 0 HA VAL A 41 -3.462 5.585 8.358 1.00 0.40 H new ATOM 0 HB VAL A 41 -4.026 6.120 5.983 1.00 0.42 H new ATOM 0 HG11 VAL A 41 -2.716 4.288 4.984 1.00 0.50 H new ATOM 0 HG12 VAL A 41 -2.011 4.844 6.521 1.00 0.50 H new ATOM 0 HG13 VAL A 41 -2.941 3.327 6.465 1.00 0.50 H new ATOM 0 HG21 VAL A 41 -5.148 4.417 4.606 1.00 0.45 H new ATOM 0 HG22 VAL A 41 -5.479 3.459 6.068 1.00 0.45 H new ATOM 0 HG23 VAL A 41 -6.223 5.063 5.868 1.00 0.45 H new ATOM 639 N LYS A 42 -6.486 5.653 8.968 1.00 0.38 N ATOM 640 CA LYS A 42 -7.662 6.442 9.326 1.00 0.41 C ATOM 641 C LYS A 42 -8.426 6.881 8.080 1.00 0.43 C ATOM 642 O LYS A 42 -8.088 7.887 7.455 1.00 0.53 O ATOM 643 CB LYS A 42 -7.249 7.664 10.154 1.00 0.51 C ATOM 644 CG LYS A 42 -8.396 8.612 10.467 1.00 0.77 C ATOM 645 CD LYS A 42 -9.406 7.980 11.413 1.00 1.05 C ATOM 646 CE LYS A 42 -10.765 8.652 11.304 1.00 1.32 C ATOM 647 NZ LYS A 42 -11.673 8.253 12.414 1.00 2.14 N ATOM 0 H LYS A 42 -6.467 4.720 9.379 1.00 0.38 H new ATOM 0 HA LYS A 42 -8.322 5.815 9.926 1.00 0.41 H new ATOM 0 HB2 LYS A 42 -6.806 7.324 11.090 1.00 0.51 H new ATOM 0 HB3 LYS A 42 -6.475 8.211 9.615 1.00 0.51 H new ATOM 0 HG2 LYS A 42 -8.002 9.525 10.913 1.00 0.77 H new ATOM 0 HG3 LYS A 42 -8.894 8.898 9.541 1.00 0.77 H new ATOM 0 HD2 LYS A 42 -9.504 6.918 11.186 1.00 1.05 H new ATOM 0 HD3 LYS A 42 -9.043 8.055 12.438 1.00 1.05 H new ATOM 0 HE2 LYS A 42 -10.636 9.734 11.312 1.00 1.32 H new ATOM 0 HE3 LYS A 42 -11.223 8.392 10.350 1.00 1.32 H new ATOM 0 HZ1 LYS A 42 -12.589 8.733 12.303 1.00 2.14 H new ATOM 0 HZ2 LYS A 42 -11.817 7.223 12.392 1.00 2.14 H new ATOM 0 HZ3 LYS A 42 -11.249 8.524 13.324 1.00 2.14 H new ATOM 661 N LEU A 43 -9.458 6.121 7.726 1.00 0.41 N ATOM 662 CA LEU A 43 -10.267 6.435 6.554 1.00 0.49 C ATOM 663 C LEU A 43 -11.720 6.676 6.946 1.00 0.49 C ATOM 664 O LEU A 43 -12.150 6.296 8.035 1.00 0.52 O ATOM 665 CB LEU A 43 -10.186 5.300 5.530 1.00 0.56 C ATOM 666 CG LEU A 43 -9.364 5.615 4.278 1.00 0.63 C ATOM 667 CD1 LEU A 43 -9.165 4.361 3.441 1.00 0.78 C ATOM 668 CD2 LEU A 43 -10.039 6.702 3.455 1.00 1.03 C ATOM 0 H LEU A 43 -9.753 5.286 8.232 1.00 0.41 H new ATOM 0 HA LEU A 43 -9.872 7.347 6.106 1.00 0.49 H new ATOM 0 HB2 LEU A 43 -9.759 4.423 6.016 1.00 0.56 H new ATOM 0 HB3 LEU A 43 -11.198 5.034 5.224 1.00 0.56 H new ATOM 0 HG LEU A 43 -8.386 5.979 4.593 1.00 0.63 H new ATOM 0 HD11 LEU A 43 -8.578 4.604 2.555 1.00 0.78 H new ATOM 0 HD12 LEU A 43 -8.638 3.610 4.030 1.00 0.78 H new ATOM 0 HD13 LEU A 43 -10.135 3.969 3.137 1.00 0.78 H new ATOM 0 HD21 LEU A 43 -9.440 6.912 2.569 1.00 1.03 H new ATOM 0 HD22 LEU A 43 -11.030 6.366 3.151 1.00 1.03 H new ATOM 0 HD23 LEU A 43 -10.131 7.608 4.054 1.00 1.03 H new ATOM 680 N TYR A 44 -12.473 7.308 6.051 1.00 0.50 N ATOM 681 CA TYR A 44 -13.878 7.596 6.306 1.00 0.53 C ATOM 682 C TYR A 44 -14.703 6.310 6.296 1.00 0.48 C ATOM 683 O TYR A 44 -14.531 5.467 5.415 1.00 0.48 O ATOM 684 CB TYR A 44 -14.420 8.572 5.259 1.00 0.60 C ATOM 685 CG TYR A 44 -13.913 9.987 5.428 1.00 0.74 C ATOM 686 CD1 TYR A 44 -14.598 10.900 6.221 1.00 0.94 C ATOM 687 CD2 TYR A 44 -12.752 10.410 4.793 1.00 0.91 C ATOM 688 CE1 TYR A 44 -14.138 12.193 6.379 1.00 1.14 C ATOM 689 CE2 TYR A 44 -12.286 11.702 4.947 1.00 1.10 C ATOM 690 CZ TYR A 44 -12.982 12.589 5.738 1.00 1.16 C ATOM 691 OH TYR A 44 -12.519 13.876 5.895 1.00 1.41 O ATOM 0 H TYR A 44 -12.133 7.630 5.145 1.00 0.50 H new ATOM 0 HA TYR A 44 -13.958 8.054 7.292 1.00 0.53 H new ATOM 0 HB2 TYR A 44 -14.148 8.214 4.266 1.00 0.60 H new ATOM 0 HB3 TYR A 44 -15.509 8.577 5.309 1.00 0.60 H new ATOM 0 HD1 TYR A 44 -15.505 10.594 6.722 1.00 0.94 H new ATOM 0 HD2 TYR A 44 -12.205 9.718 4.169 1.00 0.91 H new ATOM 0 HE1 TYR A 44 -14.680 12.890 7.001 1.00 1.14 H new ATOM 0 HE2 TYR A 44 -11.380 12.015 4.449 1.00 1.10 H new ATOM 0 HH TYR A 44 -11.694 13.992 5.378 1.00 1.41 H new ATOM 701 N PRO A 45 -15.610 6.138 7.276 1.00 0.62 N ATOM 702 CA PRO A 45 -16.457 4.940 7.367 1.00 0.65 C ATOM 703 C PRO A 45 -17.324 4.747 6.128 1.00 0.65 C ATOM 704 O PRO A 45 -17.787 3.641 5.849 1.00 0.70 O ATOM 705 CB PRO A 45 -17.331 5.209 8.598 1.00 0.86 C ATOM 706 CG PRO A 45 -16.571 6.219 9.387 1.00 1.32 C ATOM 707 CD PRO A 45 -15.885 7.084 8.372 1.00 0.87 C ATOM 0 HA PRO A 45 -15.864 4.029 7.443 1.00 0.65 H new ATOM 0 HB2 PRO A 45 -18.313 5.587 8.312 1.00 0.86 H new ATOM 0 HB3 PRO A 45 -17.495 4.298 9.174 1.00 0.86 H new ATOM 0 HG2 PRO A 45 -17.237 6.807 10.018 1.00 1.32 H new ATOM 0 HG3 PRO A 45 -15.848 5.739 10.047 1.00 1.32 H new ATOM 0 HD2 PRO A 45 -16.520 7.908 8.046 1.00 0.87 H new ATOM 0 HD3 PRO A 45 -14.969 7.524 8.767 1.00 0.87 H new ATOM 715 N ASP A 46 -17.536 5.829 5.384 1.00 0.67 N ATOM 716 CA ASP A 46 -18.342 5.774 4.170 1.00 0.74 C ATOM 717 C ASP A 46 -17.541 5.174 3.020 1.00 0.69 C ATOM 718 O ASP A 46 -18.108 4.605 2.086 1.00 0.76 O ATOM 719 CB ASP A 46 -18.832 7.174 3.791 1.00 0.89 C ATOM 720 CG ASP A 46 -19.905 7.686 4.732 1.00 1.26 C ATOM 721 OD1 ASP A 46 -21.095 7.392 4.491 1.00 1.77 O ATOM 722 OD2 ASP A 46 -19.557 8.380 5.709 1.00 2.01 O ATOM 0 H ASP A 46 -17.161 6.753 5.601 1.00 0.67 H new ATOM 0 HA ASP A 46 -19.206 5.138 4.363 1.00 0.74 H new ATOM 0 HB2 ASP A 46 -17.989 7.865 3.796 1.00 0.89 H new ATOM 0 HB3 ASP A 46 -19.223 7.156 2.774 1.00 0.89 H new ATOM 727 N GLN A 47 -16.220 5.306 3.096 1.00 0.63 N ATOM 728 CA GLN A 47 -15.338 4.771 2.066 1.00 0.68 C ATOM 729 C GLN A 47 -15.168 3.265 2.235 1.00 0.61 C ATOM 730 O GLN A 47 -14.976 2.538 1.260 1.00 0.65 O ATOM 731 CB GLN A 47 -13.972 5.458 2.122 1.00 0.75 C ATOM 732 CG GLN A 47 -14.039 6.962 1.919 1.00 0.78 C ATOM 733 CD GLN A 47 -13.603 7.382 0.528 1.00 1.21 C ATOM 734 OE1 GLN A 47 -14.403 7.397 -0.407 1.00 1.94 O ATOM 735 NE2 GLN A 47 -12.328 7.725 0.386 1.00 1.56 N ATOM 0 H GLN A 47 -15.738 5.779 3.860 1.00 0.63 H new ATOM 0 HA GLN A 47 -15.792 4.966 1.095 1.00 0.68 H new ATOM 0 HB2 GLN A 47 -13.509 5.250 3.087 1.00 0.75 H new ATOM 0 HB3 GLN A 47 -13.325 5.025 1.359 1.00 0.75 H new ATOM 0 HG2 GLN A 47 -15.059 7.304 2.095 1.00 0.78 H new ATOM 0 HG3 GLN A 47 -13.406 7.453 2.658 1.00 0.78 H new ATOM 0 HE21 GLN A 47 -11.700 7.698 1.189 1.00 1.56 H new ATOM 0 HE22 GLN A 47 -11.977 8.016 -0.526 1.00 1.56 H new ATOM 744 N VAL A 48 -15.241 2.805 3.481 1.00 0.57 N ATOM 745 CA VAL A 48 -15.104 1.385 3.780 1.00 0.57 C ATOM 746 C VAL A 48 -16.235 0.589 3.140 1.00 0.55 C ATOM 747 O VAL A 48 -16.017 -0.496 2.601 1.00 0.51 O ATOM 748 CB VAL A 48 -15.104 1.124 5.300 1.00 0.61 C ATOM 749 CG1 VAL A 48 -14.762 -0.328 5.595 1.00 0.88 C ATOM 750 CG2 VAL A 48 -14.133 2.061 6.005 1.00 0.75 C ATOM 0 H VAL A 48 -15.394 3.395 4.299 1.00 0.57 H new ATOM 0 HA VAL A 48 -14.148 1.062 3.368 1.00 0.57 H new ATOM 0 HB VAL A 48 -16.106 1.322 5.681 1.00 0.61 H new ATOM 0 HG11 VAL A 48 -14.767 -0.491 6.673 1.00 0.88 H new ATOM 0 HG12 VAL A 48 -15.500 -0.978 5.126 1.00 0.88 H new ATOM 0 HG13 VAL A 48 -13.773 -0.557 5.198 1.00 0.88 H new ATOM 0 HG21 VAL A 48 -14.148 1.861 7.076 1.00 0.75 H new ATOM 0 HG22 VAL A 48 -13.126 1.899 5.619 1.00 0.75 H new ATOM 0 HG23 VAL A 48 -14.429 3.094 5.825 1.00 0.75 H new ATOM 760 N GLU A 49 -17.443 1.140 3.203 1.00 0.60 N ATOM 761 CA GLU A 49 -18.615 0.491 2.626 1.00 0.63 C ATOM 762 C GLU A 49 -18.444 0.302 1.123 1.00 0.57 C ATOM 763 O GLU A 49 -18.807 -0.737 0.571 1.00 0.57 O ATOM 764 CB GLU A 49 -19.871 1.319 2.911 1.00 0.73 C ATOM 765 CG GLU A 49 -20.833 0.652 3.881 1.00 0.87 C ATOM 766 CD GLU A 49 -20.963 1.411 5.187 1.00 1.55 C ATOM 767 OE1 GLU A 49 -19.924 1.658 5.837 1.00 2.44 O ATOM 768 OE2 GLU A 49 -22.103 1.755 5.563 1.00 1.73 O ATOM 0 H GLU A 49 -17.636 2.037 3.649 1.00 0.60 H new ATOM 0 HA GLU A 49 -18.724 -0.491 3.087 1.00 0.63 H new ATOM 0 HB2 GLU A 49 -19.574 2.287 3.315 1.00 0.73 H new ATOM 0 HB3 GLU A 49 -20.390 1.511 1.972 1.00 0.73 H new ATOM 0 HG2 GLU A 49 -21.814 0.569 3.414 1.00 0.87 H new ATOM 0 HG3 GLU A 49 -20.491 -0.362 4.087 1.00 0.87 H new ATOM 775 N GLN A 50 -17.888 1.317 0.466 1.00 0.56 N ATOM 776 CA GLN A 50 -17.662 1.271 -0.975 1.00 0.55 C ATOM 777 C GLN A 50 -16.762 0.096 -1.349 1.00 0.48 C ATOM 778 O GLN A 50 -16.935 -0.522 -2.398 1.00 0.56 O ATOM 779 CB GLN A 50 -17.026 2.577 -1.451 1.00 0.59 C ATOM 780 CG GLN A 50 -18.037 3.644 -1.842 1.00 0.91 C ATOM 781 CD GLN A 50 -17.589 4.456 -3.042 1.00 1.33 C ATOM 782 OE1 GLN A 50 -18.388 4.781 -3.919 1.00 2.12 O ATOM 783 NE2 GLN A 50 -16.303 4.787 -3.086 1.00 1.46 N ATOM 0 H GLN A 50 -17.585 2.183 0.911 1.00 0.56 H new ATOM 0 HA GLN A 50 -18.627 1.139 -1.464 1.00 0.55 H new ATOM 0 HB2 GLN A 50 -16.386 2.968 -0.660 1.00 0.59 H new ATOM 0 HB3 GLN A 50 -16.384 2.367 -2.306 1.00 0.59 H new ATOM 0 HG2 GLN A 50 -18.993 3.170 -2.064 1.00 0.91 H new ATOM 0 HG3 GLN A 50 -18.201 4.312 -0.996 1.00 0.91 H new ATOM 0 HE21 GLN A 50 -15.676 4.496 -2.336 1.00 1.46 H new ATOM 0 HE22 GLN A 50 -15.943 5.332 -3.869 1.00 1.46 H new ATOM 792 N ILE A 51 -15.801 -0.201 -0.480 1.00 0.40 N ATOM 793 CA ILE A 51 -14.866 -1.297 -0.714 1.00 0.38 C ATOM 794 C ILE A 51 -15.533 -2.651 -0.498 1.00 0.41 C ATOM 795 O ILE A 51 -15.538 -3.500 -1.389 1.00 0.47 O ATOM 796 CB ILE A 51 -13.636 -1.187 0.207 1.00 0.35 C ATOM 797 CG1 ILE A 51 -13.011 0.205 0.100 1.00 0.39 C ATOM 798 CG2 ILE A 51 -12.615 -2.259 -0.141 1.00 0.38 C ATOM 799 CD1 ILE A 51 -12.147 0.574 1.285 1.00 0.42 C ATOM 0 H ILE A 51 -15.649 0.302 0.394 1.00 0.40 H new ATOM 0 HA ILE A 51 -14.543 -1.221 -1.752 1.00 0.38 H new ATOM 0 HB ILE A 51 -13.959 -1.341 1.237 1.00 0.35 H new ATOM 0 HG12 ILE A 51 -12.409 0.255 -0.807 1.00 0.39 H new ATOM 0 HG13 ILE A 51 -13.806 0.944 -0.004 1.00 0.39 H new ATOM 0 HG21 ILE A 51 -11.752 -2.168 0.519 1.00 0.38 H new ATOM 0 HG22 ILE A 51 -13.065 -3.244 -0.016 1.00 0.38 H new ATOM 0 HG23 ILE A 51 -12.295 -2.135 -1.176 1.00 0.38 H new ATOM 0 HD11 ILE A 51 -11.738 1.574 1.140 1.00 0.42 H new ATOM 0 HD12 ILE A 51 -12.749 0.557 2.194 1.00 0.42 H new ATOM 0 HD13 ILE A 51 -11.331 -0.142 1.377 1.00 0.42 H new ATOM 811 N SER A 52 -16.094 -2.846 0.693 1.00 0.43 N ATOM 812 CA SER A 52 -16.764 -4.097 1.035 1.00 0.50 C ATOM 813 C SER A 52 -17.817 -4.459 -0.009 1.00 0.52 C ATOM 814 O SER A 52 -18.070 -5.635 -0.268 1.00 0.59 O ATOM 815 CB SER A 52 -17.415 -3.990 2.414 1.00 0.57 C ATOM 816 OG SER A 52 -18.400 -4.994 2.593 1.00 1.42 O ATOM 0 H SER A 52 -16.097 -2.151 1.439 1.00 0.43 H new ATOM 0 HA SER A 52 -16.013 -4.886 1.054 1.00 0.50 H new ATOM 0 HB2 SER A 52 -16.653 -4.082 3.188 1.00 0.57 H new ATOM 0 HB3 SER A 52 -17.869 -3.006 2.530 1.00 0.57 H new ATOM 0 HG SER A 52 -18.800 -4.905 3.483 1.00 1.42 H new ATOM 822 N SER A 53 -18.433 -3.439 -0.599 1.00 0.54 N ATOM 823 CA SER A 53 -19.457 -3.647 -1.614 1.00 0.60 C ATOM 824 C SER A 53 -18.901 -4.419 -2.807 1.00 0.63 C ATOM 825 O SER A 53 -19.266 -5.572 -3.040 1.00 0.70 O ATOM 826 CB SER A 53 -20.018 -2.303 -2.082 1.00 0.68 C ATOM 827 OG SER A 53 -20.821 -2.459 -3.239 1.00 0.93 O ATOM 0 H SER A 53 -18.240 -2.459 -0.390 1.00 0.54 H new ATOM 0 HA SER A 53 -20.258 -4.236 -1.167 1.00 0.60 H new ATOM 0 HB2 SER A 53 -20.609 -1.855 -1.283 1.00 0.68 H new ATOM 0 HB3 SER A 53 -19.198 -1.618 -2.295 1.00 0.68 H new ATOM 0 HG SER A 53 -21.168 -1.586 -3.516 1.00 0.93 H new ATOM 833 N GLN A 54 -18.015 -3.773 -3.559 1.00 0.67 N ATOM 834 CA GLN A 54 -17.404 -4.388 -4.733 1.00 0.80 C ATOM 835 C GLN A 54 -16.574 -5.613 -4.354 1.00 0.81 C ATOM 836 O GLN A 54 -16.218 -6.420 -5.213 1.00 0.97 O ATOM 837 CB GLN A 54 -16.523 -3.374 -5.464 1.00 0.94 C ATOM 838 CG GLN A 54 -17.226 -2.667 -6.611 1.00 1.35 C ATOM 839 CD GLN A 54 -17.299 -3.518 -7.864 1.00 1.75 C ATOM 840 OE1 GLN A 54 -17.952 -4.561 -7.883 1.00 2.48 O ATOM 841 NE2 GLN A 54 -16.626 -3.076 -8.921 1.00 2.07 N ATOM 0 H GLN A 54 -17.703 -2.819 -3.375 1.00 0.67 H new ATOM 0 HA GLN A 54 -18.209 -4.712 -5.393 1.00 0.80 H new ATOM 0 HB2 GLN A 54 -16.173 -2.629 -4.750 1.00 0.94 H new ATOM 0 HB3 GLN A 54 -15.641 -3.885 -5.850 1.00 0.94 H new ATOM 0 HG2 GLN A 54 -18.235 -2.395 -6.301 1.00 1.35 H new ATOM 0 HG3 GLN A 54 -16.701 -1.739 -6.837 1.00 1.35 H new ATOM 0 HE21 GLN A 54 -16.097 -2.206 -8.862 1.00 2.07 H new ATOM 0 HE22 GLN A 54 -16.638 -3.607 -9.792 1.00 2.07 H new ATOM 850 N LYS A 55 -16.270 -5.748 -3.066 1.00 0.68 N ATOM 851 CA LYS A 55 -15.474 -6.872 -2.580 1.00 0.73 C ATOM 852 C LYS A 55 -16.141 -8.207 -2.905 1.00 0.86 C ATOM 853 O LYS A 55 -15.554 -9.054 -3.578 1.00 1.12 O ATOM 854 CB LYS A 55 -15.258 -6.755 -1.070 1.00 0.65 C ATOM 855 CG LYS A 55 -14.342 -7.827 -0.501 1.00 0.74 C ATOM 856 CD LYS A 55 -14.157 -7.665 0.999 1.00 0.76 C ATOM 857 CE LYS A 55 -15.349 -8.208 1.771 1.00 1.36 C ATOM 858 NZ LYS A 55 -15.434 -9.693 1.692 1.00 1.77 N ATOM 0 H LYS A 55 -16.562 -5.094 -2.340 1.00 0.68 H new ATOM 0 HA LYS A 55 -14.509 -6.840 -3.087 1.00 0.73 H new ATOM 0 HB2 LYS A 55 -14.838 -5.774 -0.846 1.00 0.65 H new ATOM 0 HB3 LYS A 55 -16.224 -6.810 -0.568 1.00 0.65 H new ATOM 0 HG2 LYS A 55 -14.758 -8.812 -0.713 1.00 0.74 H new ATOM 0 HG3 LYS A 55 -13.372 -7.778 -0.995 1.00 0.74 H new ATOM 0 HD2 LYS A 55 -13.252 -8.185 1.313 1.00 0.76 H new ATOM 0 HD3 LYS A 55 -14.018 -6.611 1.237 1.00 0.76 H new ATOM 0 HE2 LYS A 55 -15.274 -7.904 2.815 1.00 1.36 H new ATOM 0 HE3 LYS A 55 -16.266 -7.771 1.377 1.00 1.36 H new ATOM 0 HZ1 LYS A 55 -16.035 -10.048 2.463 1.00 1.77 H new ATOM 0 HZ2 LYS A 55 -15.845 -9.969 0.777 1.00 1.77 H new ATOM 0 HZ3 LYS A 55 -14.481 -10.100 1.781 1.00 1.77 H new ATOM 872 N GLN A 56 -17.366 -8.387 -2.423 1.00 0.79 N ATOM 873 CA GLN A 56 -18.108 -9.623 -2.657 1.00 0.97 C ATOM 874 C GLN A 56 -18.342 -9.859 -4.148 1.00 1.12 C ATOM 875 O GLN A 56 -18.757 -10.946 -4.553 1.00 1.37 O ATOM 876 CB GLN A 56 -19.448 -9.587 -1.920 1.00 0.96 C ATOM 877 CG GLN A 56 -20.372 -8.476 -2.392 1.00 1.58 C ATOM 878 CD GLN A 56 -21.124 -7.819 -1.250 1.00 2.14 C ATOM 879 OE1 GLN A 56 -22.343 -7.661 -1.303 1.00 2.41 O ATOM 880 NE2 GLN A 56 -20.396 -7.430 -0.210 1.00 3.02 N ATOM 0 H GLN A 56 -17.867 -7.693 -1.868 1.00 0.79 H new ATOM 0 HA GLN A 56 -17.508 -10.447 -2.272 1.00 0.97 H new ATOM 0 HB2 GLN A 56 -19.950 -10.546 -2.050 1.00 0.96 H new ATOM 0 HB3 GLN A 56 -19.263 -9.466 -0.853 1.00 0.96 H new ATOM 0 HG2 GLN A 56 -19.788 -7.722 -2.919 1.00 1.58 H new ATOM 0 HG3 GLN A 56 -21.087 -8.882 -3.107 1.00 1.58 H new ATOM 0 HE21 GLN A 56 -19.387 -7.581 -0.209 1.00 3.02 H new ATOM 0 HE22 GLN A 56 -20.845 -6.980 0.587 1.00 3.02 H new ATOM 944 N SER A 60 -11.126 -7.861 -4.928 1.00 0.87 N ATOM 945 CA SER A 60 -10.370 -7.778 -3.685 1.00 0.54 C ATOM 946 C SER A 60 -10.523 -6.402 -3.047 1.00 0.42 C ATOM 947 O SER A 60 -10.455 -5.379 -3.729 1.00 0.40 O ATOM 948 CB SER A 60 -8.892 -8.075 -3.942 1.00 0.77 C ATOM 949 OG SER A 60 -8.721 -9.363 -4.508 1.00 1.51 O ATOM 0 HA SER A 60 -10.767 -8.523 -2.996 1.00 0.54 H new ATOM 0 HB2 SER A 60 -8.478 -7.322 -4.612 1.00 0.77 H new ATOM 0 HB3 SER A 60 -8.337 -8.009 -3.006 1.00 0.77 H new ATOM 0 HG SER A 60 -9.005 -10.044 -3.863 1.00 1.51 H new ATOM 955 N ALA A 61 -10.732 -6.384 -1.734 1.00 0.38 N ATOM 956 CA ALA A 61 -10.898 -5.135 -0.999 1.00 0.33 C ATOM 957 C ALA A 61 -9.652 -4.260 -1.097 1.00 0.29 C ATOM 958 O ALA A 61 -9.747 -3.038 -1.202 1.00 0.27 O ATOM 959 CB ALA A 61 -11.226 -5.423 0.458 1.00 0.39 C ATOM 0 H ALA A 61 -10.790 -7.223 -1.156 1.00 0.38 H new ATOM 0 HA ALA A 61 -11.726 -4.588 -1.450 1.00 0.33 H new ATOM 0 HB1 ALA A 61 -11.348 -4.483 0.996 1.00 0.39 H new ATOM 0 HB2 ALA A 61 -12.151 -5.997 0.516 1.00 0.39 H new ATOM 0 HB3 ALA A 61 -10.415 -5.996 0.907 1.00 0.39 H new ATOM 965 N SER A 62 -8.484 -4.894 -1.063 1.00 0.33 N ATOM 966 CA SER A 62 -7.217 -4.177 -1.140 1.00 0.34 C ATOM 967 C SER A 62 -7.054 -3.481 -2.488 1.00 0.31 C ATOM 968 O SER A 62 -6.434 -2.422 -2.578 1.00 0.31 O ATOM 969 CB SER A 62 -6.050 -5.136 -0.905 1.00 0.42 C ATOM 970 OG SER A 62 -5.892 -5.419 0.474 1.00 0.66 O ATOM 0 H SER A 62 -8.389 -5.906 -0.982 1.00 0.33 H new ATOM 0 HA SER A 62 -7.218 -3.414 -0.361 1.00 0.34 H new ATOM 0 HB2 SER A 62 -6.221 -6.063 -1.452 1.00 0.42 H new ATOM 0 HB3 SER A 62 -5.132 -4.699 -1.297 1.00 0.42 H new ATOM 0 HG SER A 62 -5.524 -6.321 0.583 1.00 0.66 H new ATOM 976 N ASN A 63 -7.612 -4.083 -3.534 1.00 0.32 N ATOM 977 CA ASN A 63 -7.521 -3.519 -4.877 1.00 0.32 C ATOM 978 C ASN A 63 -8.169 -2.139 -4.941 1.00 0.31 C ATOM 979 O ASN A 63 -7.521 -1.156 -5.297 1.00 0.33 O ATOM 980 CB ASN A 63 -8.175 -4.452 -5.894 1.00 0.35 C ATOM 981 CG ASN A 63 -7.177 -5.003 -6.895 1.00 0.92 C ATOM 982 OD1 ASN A 63 -6.236 -4.316 -7.291 1.00 1.40 O ATOM 983 ND2 ASN A 63 -7.377 -6.250 -7.308 1.00 1.79 N ATOM 0 H ASN A 63 -8.131 -4.959 -3.478 1.00 0.32 H new ATOM 0 HA ASN A 63 -6.464 -3.412 -5.122 1.00 0.32 H new ATOM 0 HB2 ASN A 63 -8.654 -5.279 -5.370 1.00 0.35 H new ATOM 0 HB3 ASN A 63 -8.960 -3.914 -6.425 1.00 0.35 H new ATOM 0 HD21 ASN A 63 -6.737 -6.674 -7.980 1.00 1.79 H new ATOM 0 HD22 ASN A 63 -8.171 -6.784 -6.953 1.00 1.79 H new ATOM 990 N GLU A 64 -9.452 -2.073 -4.594 1.00 0.31 N ATOM 991 CA GLU A 64 -10.179 -0.809 -4.612 1.00 0.33 C ATOM 992 C GLU A 64 -9.601 0.161 -3.590 1.00 0.31 C ATOM 993 O GLU A 64 -9.531 1.366 -3.832 1.00 0.34 O ATOM 994 CB GLU A 64 -11.665 -1.042 -4.331 1.00 0.37 C ATOM 995 CG GLU A 64 -12.581 -0.104 -5.100 1.00 0.87 C ATOM 996 CD GLU A 64 -14.027 -0.209 -4.655 1.00 1.10 C ATOM 997 OE1 GLU A 64 -14.328 0.202 -3.516 1.00 1.72 O ATOM 998 OE2 GLU A 64 -14.857 -0.702 -5.447 1.00 1.66 O ATOM 0 H GLU A 64 -10.006 -2.877 -4.298 1.00 0.31 H new ATOM 0 HA GLU A 64 -10.072 -0.371 -5.605 1.00 0.33 H new ATOM 0 HB2 GLU A 64 -11.917 -2.072 -4.584 1.00 0.37 H new ATOM 0 HB3 GLU A 64 -11.848 -0.922 -3.263 1.00 0.37 H new ATOM 0 HG2 GLU A 64 -12.238 0.922 -4.969 1.00 0.87 H new ATOM 0 HG3 GLU A 64 -12.515 -0.329 -6.165 1.00 0.87 H new ATOM 1005 N PHE A 65 -9.189 -0.374 -2.445 1.00 0.29 N ATOM 1006 CA PHE A 65 -8.609 0.438 -1.381 1.00 0.29 C ATOM 1007 C PHE A 65 -7.384 1.196 -1.885 1.00 0.30 C ATOM 1008 O PHE A 65 -7.190 2.367 -1.561 1.00 0.33 O ATOM 1009 CB PHE A 65 -8.229 -0.448 -0.189 1.00 0.30 C ATOM 1010 CG PHE A 65 -7.295 0.211 0.786 1.00 0.31 C ATOM 1011 CD1 PHE A 65 -7.763 1.162 1.680 1.00 0.41 C ATOM 1012 CD2 PHE A 65 -5.950 -0.119 0.808 1.00 0.35 C ATOM 1013 CE1 PHE A 65 -6.906 1.770 2.578 1.00 0.50 C ATOM 1014 CE2 PHE A 65 -5.088 0.487 1.705 1.00 0.42 C ATOM 1015 CZ PHE A 65 -5.565 1.428 2.591 1.00 0.48 C ATOM 0 H PHE A 65 -9.246 -1.369 -2.230 1.00 0.29 H new ATOM 0 HA PHE A 65 -9.354 1.166 -1.059 1.00 0.29 H new ATOM 0 HB2 PHE A 65 -9.138 -0.743 0.336 1.00 0.30 H new ATOM 0 HB3 PHE A 65 -7.765 -1.361 -0.561 1.00 0.30 H new ATOM 0 HD1 PHE A 65 -8.809 1.431 1.675 1.00 0.41 H new ATOM 0 HD2 PHE A 65 -5.570 -0.857 0.118 1.00 0.35 H new ATOM 0 HE1 PHE A 65 -7.282 2.511 3.268 1.00 0.50 H new ATOM 0 HE2 PHE A 65 -4.041 0.222 1.711 1.00 0.42 H new ATOM 0 HZ PHE A 65 -4.894 1.898 3.294 1.00 0.48 H new ATOM 1025 N LEU A 66 -6.560 0.516 -2.676 1.00 0.32 N ATOM 1026 CA LEU A 66 -5.350 1.121 -3.224 1.00 0.35 C ATOM 1027 C LEU A 66 -5.685 2.261 -4.183 1.00 0.37 C ATOM 1028 O LEU A 66 -5.047 3.314 -4.157 1.00 0.42 O ATOM 1029 CB LEU A 66 -4.512 0.063 -3.947 1.00 0.39 C ATOM 1030 CG LEU A 66 -3.046 -0.022 -3.511 1.00 0.49 C ATOM 1031 CD1 LEU A 66 -2.319 1.281 -3.811 1.00 0.65 C ATOM 1032 CD2 LEU A 66 -2.947 -0.361 -2.029 1.00 0.61 C ATOM 0 H LEU A 66 -6.708 -0.455 -2.952 1.00 0.32 H new ATOM 0 HA LEU A 66 -4.776 1.532 -2.394 1.00 0.35 H new ATOM 0 HB2 LEU A 66 -4.976 -0.911 -3.794 1.00 0.39 H new ATOM 0 HB3 LEU A 66 -4.544 0.267 -5.017 1.00 0.39 H new ATOM 0 HG LEU A 66 -2.567 -0.819 -4.079 1.00 0.49 H new ATOM 0 HD11 LEU A 66 -1.279 1.199 -3.494 1.00 0.65 H new ATOM 0 HD12 LEU A 66 -2.357 1.480 -4.882 1.00 0.65 H new ATOM 0 HD13 LEU A 66 -2.799 2.098 -3.273 1.00 0.65 H new ATOM 0 HD21 LEU A 66 -1.898 -0.417 -1.738 1.00 0.61 H new ATOM 0 HD22 LEU A 66 -3.445 0.413 -1.445 1.00 0.61 H new ATOM 0 HD23 LEU A 66 -3.427 -1.322 -1.843 1.00 0.61 H new ATOM 1044 N ASN A 67 -6.687 2.045 -5.028 1.00 0.37 N ATOM 1045 CA ASN A 67 -7.103 3.049 -6.003 1.00 0.42 C ATOM 1046 C ASN A 67 -7.612 4.317 -5.320 1.00 0.41 C ATOM 1047 O ASN A 67 -7.294 5.429 -5.741 1.00 0.66 O ATOM 1048 CB ASN A 67 -8.190 2.480 -6.917 1.00 0.47 C ATOM 1049 CG ASN A 67 -7.755 1.204 -7.611 1.00 0.84 C ATOM 1050 OD1 ASN A 67 -6.574 1.013 -7.903 1.00 1.10 O ATOM 1051 ND2 ASN A 67 -8.711 0.322 -7.882 1.00 1.48 N ATOM 0 H ASN A 67 -7.228 1.181 -5.058 1.00 0.37 H new ATOM 0 HA ASN A 67 -6.229 3.313 -6.599 1.00 0.42 H new ATOM 0 HB2 ASN A 67 -9.087 2.283 -6.330 1.00 0.47 H new ATOM 0 HB3 ASN A 67 -8.457 3.225 -7.667 1.00 0.47 H new ATOM 0 HD21 ASN A 67 -8.479 -0.554 -8.350 1.00 1.48 H new ATOM 0 HD22 ASN A 67 -9.677 0.521 -7.622 1.00 1.48 H new ATOM 1058 N ILE A 68 -8.403 4.142 -4.265 1.00 0.33 N ATOM 1059 CA ILE A 68 -8.967 5.272 -3.532 1.00 0.35 C ATOM 1060 C ILE A 68 -7.907 5.993 -2.702 1.00 0.35 C ATOM 1061 O ILE A 68 -7.768 7.213 -2.784 1.00 0.41 O ATOM 1062 CB ILE A 68 -10.110 4.818 -2.604 1.00 0.40 C ATOM 1063 CG1 ILE A 68 -11.190 4.092 -3.410 1.00 0.43 C ATOM 1064 CG2 ILE A 68 -10.706 6.010 -1.867 1.00 0.46 C ATOM 1065 CD1 ILE A 68 -11.970 3.079 -2.601 1.00 0.52 C ATOM 0 H ILE A 68 -8.668 3.228 -3.898 1.00 0.33 H new ATOM 0 HA ILE A 68 -9.359 5.963 -4.278 1.00 0.35 H new ATOM 0 HB ILE A 68 -9.703 4.127 -1.865 1.00 0.40 H new ATOM 0 HG12 ILE A 68 -11.882 4.828 -3.820 1.00 0.43 H new ATOM 0 HG13 ILE A 68 -10.723 3.587 -4.256 1.00 0.43 H new ATOM 0 HG21 ILE A 68 -11.512 5.670 -1.216 1.00 0.46 H new ATOM 0 HG22 ILE A 68 -9.933 6.490 -1.267 1.00 0.46 H new ATOM 0 HG23 ILE A 68 -11.100 6.724 -2.590 1.00 0.46 H new ATOM 0 HD11 ILE A 68 -12.717 2.604 -3.236 1.00 0.52 H new ATOM 0 HD12 ILE A 68 -11.289 2.321 -2.213 1.00 0.52 H new ATOM 0 HD13 ILE A 68 -12.466 3.581 -1.770 1.00 0.52 H new ATOM 1077 N TRP A 69 -7.162 5.233 -1.906 1.00 0.35 N ATOM 1078 CA TRP A 69 -6.122 5.806 -1.055 1.00 0.38 C ATOM 1079 C TRP A 69 -4.940 6.291 -1.890 1.00 0.45 C ATOM 1080 O TRP A 69 -4.107 7.064 -1.414 1.00 0.62 O ATOM 1081 CB TRP A 69 -5.654 4.773 -0.027 1.00 0.42 C ATOM 1082 CG TRP A 69 -4.642 5.309 0.939 1.00 0.43 C ATOM 1083 CD1 TRP A 69 -4.804 6.352 1.805 1.00 0.45 C ATOM 1084 CD2 TRP A 69 -3.307 4.828 1.136 1.00 0.48 C ATOM 1085 NE1 TRP A 69 -3.652 6.550 2.528 1.00 0.48 N ATOM 1086 CE2 TRP A 69 -2.719 5.626 2.135 1.00 0.50 C ATOM 1087 CE3 TRP A 69 -2.554 3.799 0.564 1.00 0.55 C ATOM 1088 CZ2 TRP A 69 -1.412 5.426 2.574 1.00 0.57 C ATOM 1089 CZ3 TRP A 69 -1.257 3.602 1.000 1.00 0.62 C ATOM 1090 CH2 TRP A 69 -0.698 4.412 1.996 1.00 0.63 C ATOM 0 H TRP A 69 -7.258 4.220 -1.831 1.00 0.35 H new ATOM 0 HA TRP A 69 -6.544 6.664 -0.531 1.00 0.38 H new ATOM 0 HB2 TRP A 69 -6.518 4.408 0.529 1.00 0.42 H new ATOM 0 HB3 TRP A 69 -5.227 3.918 -0.551 1.00 0.42 H new ATOM 0 HD1 TRP A 69 -5.706 6.937 1.907 1.00 0.45 H new ATOM 0 HE1 TRP A 69 -3.514 7.267 3.240 1.00 0.48 H new ATOM 0 HE3 TRP A 69 -2.978 3.169 -0.204 1.00 0.55 H new ATOM 0 HZ2 TRP A 69 -0.978 6.049 3.342 1.00 0.57 H new ATOM 0 HZ3 TRP A 69 -0.665 2.810 0.565 1.00 0.62 H new ATOM 0 HH2 TRP A 69 0.318 4.233 2.315 1.00 0.63 H new ATOM 1101 N GLY A 70 -4.874 5.837 -3.137 1.00 0.59 N ATOM 1102 CA GLY A 70 -3.792 6.237 -4.018 1.00 0.74 C ATOM 1103 C GLY A 70 -4.288 6.679 -5.380 1.00 0.86 C ATOM 1104 O GLY A 70 -3.894 6.119 -6.404 1.00 1.08 O ATOM 0 H GLY A 70 -5.551 5.198 -3.554 1.00 0.59 H new ATOM 0 HA2 GLY A 70 -3.233 7.051 -3.556 1.00 0.74 H new ATOM 0 HA3 GLY A 70 -3.099 5.404 -4.139 1.00 0.74 H new ATOM 1108 N GLY A 71 -5.156 7.686 -5.393 1.00 0.96 N ATOM 1109 CA GLY A 71 -5.693 8.187 -6.646 1.00 1.16 C ATOM 1110 C GLY A 71 -6.334 9.554 -6.500 1.00 1.26 C ATOM 1111 O GLY A 71 -6.107 10.443 -7.321 1.00 1.54 O ATOM 0 H GLY A 71 -5.497 8.164 -4.559 1.00 0.96 H new ATOM 0 HA2 GLY A 71 -4.893 8.242 -7.384 1.00 1.16 H new ATOM 0 HA3 GLY A 71 -6.431 7.482 -7.028 1.00 1.16 H new ATOM 1115 N GLN A 72 -7.137 9.722 -5.453 1.00 1.15 N ATOM 1116 CA GLN A 72 -7.811 10.992 -5.205 1.00 1.31 C ATOM 1117 C GLN A 72 -7.107 11.776 -4.104 1.00 1.31 C ATOM 1118 O GLN A 72 -7.104 13.007 -4.110 1.00 1.64 O ATOM 1119 CB GLN A 72 -9.273 10.754 -4.827 1.00 1.35 C ATOM 1120 CG GLN A 72 -9.442 9.958 -3.548 1.00 1.21 C ATOM 1121 CD GLN A 72 -10.843 10.061 -2.977 1.00 1.42 C ATOM 1122 OE1 GLN A 72 -11.195 11.055 -2.341 1.00 1.84 O ATOM 1123 NE2 GLN A 72 -11.651 9.032 -3.202 1.00 1.99 N ATOM 0 H GLN A 72 -7.336 8.996 -4.764 1.00 1.15 H new ATOM 0 HA GLN A 72 -7.774 11.579 -6.123 1.00 1.31 H new ATOM 0 HB2 GLN A 72 -9.773 11.716 -4.716 1.00 1.35 H new ATOM 0 HB3 GLN A 72 -9.770 10.228 -5.642 1.00 1.35 H new ATOM 0 HG2 GLN A 72 -9.209 8.911 -3.743 1.00 1.21 H new ATOM 0 HG3 GLN A 72 -8.725 10.312 -2.807 1.00 1.21 H new ATOM 0 HE21 GLN A 72 -11.317 8.228 -3.734 1.00 1.99 H new ATOM 0 HE22 GLN A 72 -12.605 9.045 -2.843 1.00 1.99 H new ATOM 1132 N TYR A 73 -6.511 11.056 -3.160 1.00 1.08 N ATOM 1133 CA TYR A 73 -5.802 11.683 -2.051 1.00 1.16 C ATOM 1134 C TYR A 73 -4.311 11.795 -2.355 1.00 1.24 C ATOM 1135 O TYR A 73 -3.614 12.631 -1.780 1.00 1.49 O ATOM 1136 CB TYR A 73 -6.013 10.882 -0.764 1.00 1.13 C ATOM 1137 CG TYR A 73 -7.448 10.861 -0.287 1.00 1.13 C ATOM 1138 CD1 TYR A 73 -8.116 12.039 0.026 1.00 1.46 C ATOM 1139 CD2 TYR A 73 -8.136 9.662 -0.149 1.00 0.90 C ATOM 1140 CE1 TYR A 73 -9.427 12.022 0.462 1.00 1.53 C ATOM 1141 CE2 TYR A 73 -9.447 9.636 0.286 1.00 0.97 C ATOM 1142 CZ TYR A 73 -10.087 10.819 0.591 1.00 1.27 C ATOM 1143 OH TYR A 73 -11.393 10.798 1.024 1.00 1.38 O ATOM 0 H TYR A 73 -6.505 10.036 -3.141 1.00 1.08 H new ATOM 0 HA TYR A 73 -6.205 12.687 -1.915 1.00 1.16 H new ATOM 0 HB2 TYR A 73 -5.679 9.857 -0.926 1.00 1.13 H new ATOM 0 HB3 TYR A 73 -5.385 11.302 0.022 1.00 1.13 H new ATOM 0 HD1 TYR A 73 -7.602 12.983 -0.073 1.00 1.46 H new ATOM 0 HD2 TYR A 73 -7.637 8.734 -0.386 1.00 0.90 H new ATOM 0 HE1 TYR A 73 -9.932 12.946 0.700 1.00 1.53 H new ATOM 0 HE2 TYR A 73 -9.968 8.695 0.387 1.00 0.97 H new ATOM 0 HH TYR A 73 -11.994 10.864 0.253 1.00 1.38 H new ATOM 1153 N ASN A 74 -3.835 10.945 -3.264 1.00 1.23 N ATOM 1154 CA ASN A 74 -2.427 10.934 -3.657 1.00 1.34 C ATOM 1155 C ASN A 74 -1.533 10.515 -2.492 1.00 0.95 C ATOM 1156 O ASN A 74 -1.789 10.864 -1.340 1.00 1.38 O ATOM 1157 CB ASN A 74 -2.001 12.309 -4.180 1.00 1.91 C ATOM 1158 CG ASN A 74 -0.932 12.216 -5.251 1.00 2.53 C ATOM 1159 OD1 ASN A 74 -1.218 11.884 -6.402 1.00 3.01 O ATOM 1160 ND2 ASN A 74 0.308 12.508 -4.878 1.00 3.10 N ATOM 0 H ASN A 74 -4.408 10.251 -3.744 1.00 1.23 H new ATOM 0 HA ASN A 74 -2.312 10.203 -4.457 1.00 1.34 H new ATOM 0 HB2 ASN A 74 -2.871 12.826 -4.584 1.00 1.91 H new ATOM 0 HB3 ASN A 74 -1.629 12.910 -3.351 1.00 1.91 H new ATOM 0 HD21 ASN A 74 1.069 12.462 -5.556 1.00 3.10 H new ATOM 0 HD22 ASN A 74 0.500 12.779 -3.913 1.00 3.10 H new ATOM 1167 N HIS A 75 -0.482 9.763 -2.803 1.00 0.64 N ATOM 1168 CA HIS A 75 0.450 9.293 -1.785 1.00 0.65 C ATOM 1169 C HIS A 75 1.771 8.856 -2.417 1.00 0.56 C ATOM 1170 O HIS A 75 2.123 9.306 -3.508 1.00 1.01 O ATOM 1171 CB HIS A 75 -0.174 8.135 -1.002 1.00 1.06 C ATOM 1172 CG HIS A 75 -0.320 8.414 0.462 1.00 1.69 C ATOM 1173 ND1 HIS A 75 -1.396 8.807 1.185 1.00 2.23 N flip ATOM 1174 CD2 HIS A 75 0.723 8.301 1.359 1.00 2.43 C flip ATOM 1175 CE1 HIS A 75 -0.986 8.923 2.490 1.00 2.72 C flip ATOM 1176 NE2 HIS A 75 0.294 8.611 2.569 1.00 2.80 N flip ATOM 0 H HIS A 75 -0.255 9.466 -3.752 1.00 0.64 H new ATOM 0 HA HIS A 75 0.658 10.115 -1.100 1.00 0.65 H new ATOM 0 HB2 HIS A 75 -1.155 7.911 -1.421 1.00 1.06 H new ATOM 0 HB3 HIS A 75 0.440 7.244 -1.135 1.00 1.06 H new ATOM 0 HD1 HIS A 75 -2.335 8.984 0.827 1.00 2.23 H new ATOM 0 HD2 HIS A 75 1.732 8.005 1.110 1.00 2.43 H new ATOM 0 HE1 HIS A 75 -1.611 9.222 3.319 1.00 2.72 H new ATOM 1185 N THR A 76 2.500 7.979 -1.728 1.00 0.64 N ATOM 1186 CA THR A 76 3.780 7.489 -2.230 1.00 0.64 C ATOM 1187 C THR A 76 4.034 6.053 -1.784 1.00 0.51 C ATOM 1188 O THR A 76 3.456 5.584 -0.804 1.00 0.43 O ATOM 1189 CB THR A 76 4.947 8.377 -1.759 1.00 0.89 C ATOM 1190 OG1 THR A 76 4.611 9.012 -0.519 1.00 1.17 O ATOM 1191 CG2 THR A 76 5.278 9.434 -2.802 1.00 1.07 C ATOM 0 H THR A 76 2.226 7.595 -0.824 1.00 0.64 H new ATOM 0 HA THR A 76 3.725 7.523 -3.318 1.00 0.64 H new ATOM 0 HB THR A 76 5.822 7.743 -1.617 1.00 0.89 H new ATOM 0 HG1 THR A 76 5.359 9.573 -0.226 1.00 1.17 H new ATOM 0 HG21 THR A 76 6.105 10.049 -2.447 1.00 1.07 H new ATOM 0 HG22 THR A 76 5.562 8.948 -3.735 1.00 1.07 H new ATOM 0 HG23 THR A 76 4.405 10.064 -2.972 1.00 1.07 H new ATOM 1199 N VAL A 77 4.905 5.360 -2.514 1.00 0.53 N ATOM 1200 CA VAL A 77 5.236 3.973 -2.208 1.00 0.49 C ATOM 1201 C VAL A 77 5.939 3.838 -0.860 1.00 0.40 C ATOM 1202 O VAL A 77 5.790 2.826 -0.175 1.00 0.39 O ATOM 1203 CB VAL A 77 6.130 3.354 -3.299 1.00 0.61 C ATOM 1204 CG1 VAL A 77 5.356 3.207 -4.599 1.00 1.22 C ATOM 1205 CG2 VAL A 77 7.382 4.192 -3.508 1.00 1.25 C ATOM 0 H VAL A 77 5.395 5.739 -3.324 1.00 0.53 H new ATOM 0 HA VAL A 77 4.288 3.436 -2.167 1.00 0.49 H new ATOM 0 HB VAL A 77 6.439 2.362 -2.970 1.00 0.61 H new ATOM 0 HG11 VAL A 77 6.002 2.768 -5.359 1.00 1.22 H new ATOM 0 HG12 VAL A 77 4.494 2.560 -4.438 1.00 1.22 H new ATOM 0 HG13 VAL A 77 5.016 4.187 -4.933 1.00 1.22 H new ATOM 0 HG21 VAL A 77 7.999 3.737 -4.283 1.00 1.25 H new ATOM 0 HG22 VAL A 77 7.099 5.199 -3.815 1.00 1.25 H new ATOM 0 HG23 VAL A 77 7.946 4.241 -2.577 1.00 1.25 H new ATOM 1215 N GLN A 78 6.709 4.855 -0.487 1.00 0.42 N ATOM 1216 CA GLN A 78 7.436 4.836 0.779 1.00 0.42 C ATOM 1217 C GLN A 78 6.491 4.581 1.950 1.00 0.37 C ATOM 1218 O GLN A 78 6.752 3.723 2.795 1.00 0.35 O ATOM 1219 CB GLN A 78 8.179 6.157 0.989 1.00 0.54 C ATOM 1220 CG GLN A 78 7.357 7.379 0.626 1.00 1.05 C ATOM 1221 CD GLN A 78 8.088 8.678 0.899 1.00 1.49 C ATOM 1222 OE1 GLN A 78 8.449 9.406 -0.025 1.00 2.24 O ATOM 1223 NE2 GLN A 78 8.312 8.974 2.174 1.00 1.87 N ATOM 0 H GLN A 78 6.846 5.701 -1.041 1.00 0.42 H new ATOM 0 HA GLN A 78 8.160 4.023 0.736 1.00 0.42 H new ATOM 0 HB2 GLN A 78 8.484 6.231 2.033 1.00 0.54 H new ATOM 0 HB3 GLN A 78 9.090 6.151 0.391 1.00 0.54 H new ATOM 0 HG2 GLN A 78 7.090 7.332 -0.430 1.00 1.05 H new ATOM 0 HG3 GLN A 78 6.425 7.366 1.191 1.00 1.05 H new ATOM 0 HE21 GLN A 78 7.995 8.341 2.908 1.00 1.87 H new ATOM 0 HE22 GLN A 78 8.801 9.835 2.419 1.00 1.87 H new ATOM 1232 N THR A 79 5.397 5.334 1.994 1.00 0.42 N ATOM 1233 CA THR A 79 4.411 5.197 3.060 1.00 0.45 C ATOM 1234 C THR A 79 3.891 3.765 3.163 1.00 0.39 C ATOM 1235 O THR A 79 3.589 3.284 4.256 1.00 0.40 O ATOM 1236 CB THR A 79 3.219 6.148 2.845 1.00 0.56 C ATOM 1237 OG1 THR A 79 3.691 7.454 2.497 1.00 0.65 O ATOM 1238 CG2 THR A 79 2.362 6.231 4.100 1.00 0.71 C ATOM 0 H THR A 79 5.170 6.048 1.301 1.00 0.42 H new ATOM 0 HA THR A 79 4.918 5.459 3.989 1.00 0.45 H new ATOM 0 HB THR A 79 2.609 5.754 2.032 1.00 0.56 H new ATOM 0 HG1 THR A 79 3.024 8.123 2.758 1.00 0.65 H new ATOM 0 HG21 THR A 79 1.526 6.908 3.926 1.00 0.71 H new ATOM 0 HG22 THR A 79 1.981 5.240 4.347 1.00 0.71 H new ATOM 0 HG23 THR A 79 2.965 6.604 4.928 1.00 0.71 H new ATOM 1246 N LEU A 80 3.787 3.089 2.023 1.00 0.35 N ATOM 1247 CA LEU A 80 3.295 1.716 1.991 1.00 0.34 C ATOM 1248 C LEU A 80 4.193 0.790 2.808 1.00 0.32 C ATOM 1249 O LEU A 80 3.709 -0.109 3.495 1.00 0.34 O ATOM 1250 CB LEU A 80 3.203 1.214 0.547 1.00 0.37 C ATOM 1251 CG LEU A 80 2.754 -0.241 0.392 1.00 0.42 C ATOM 1252 CD1 LEU A 80 1.311 -0.404 0.843 1.00 0.47 C ATOM 1253 CD2 LEU A 80 2.919 -0.698 -1.050 1.00 0.50 C ATOM 0 H LEU A 80 4.037 3.469 1.110 1.00 0.35 H new ATOM 0 HA LEU A 80 2.300 1.708 2.435 1.00 0.34 H new ATOM 0 HB2 LEU A 80 2.509 1.852 0.001 1.00 0.37 H new ATOM 0 HB3 LEU A 80 4.179 1.329 0.076 1.00 0.37 H new ATOM 0 HG LEU A 80 3.384 -0.866 1.025 1.00 0.42 H new ATOM 0 HD11 LEU A 80 1.009 -1.445 0.726 1.00 0.47 H new ATOM 0 HD12 LEU A 80 1.222 -0.116 1.891 1.00 0.47 H new ATOM 0 HD13 LEU A 80 0.666 0.232 0.236 1.00 0.47 H new ATOM 0 HD21 LEU A 80 2.595 -1.735 -1.142 1.00 0.50 H new ATOM 0 HD22 LEU A 80 2.313 -0.069 -1.703 1.00 0.50 H new ATOM 0 HD23 LEU A 80 3.967 -0.618 -1.339 1.00 0.50 H new ATOM 1265 N PHE A 81 5.501 1.009 2.726 1.00 0.33 N ATOM 1266 CA PHE A 81 6.458 0.192 3.462 1.00 0.36 C ATOM 1267 C PHE A 81 6.231 0.308 4.967 1.00 0.37 C ATOM 1268 O PHE A 81 6.017 -0.692 5.651 1.00 0.38 O ATOM 1269 CB PHE A 81 7.891 0.605 3.118 1.00 0.41 C ATOM 1270 CG PHE A 81 8.924 -0.399 3.546 1.00 0.47 C ATOM 1271 CD1 PHE A 81 9.303 -1.428 2.700 1.00 0.59 C ATOM 1272 CD2 PHE A 81 9.516 -0.312 4.796 1.00 0.55 C ATOM 1273 CE1 PHE A 81 10.253 -2.353 3.092 1.00 0.71 C ATOM 1274 CE2 PHE A 81 10.465 -1.235 5.194 1.00 0.67 C ATOM 1275 CZ PHE A 81 10.834 -2.256 4.341 1.00 0.73 C ATOM 0 H PHE A 81 5.922 1.744 2.158 1.00 0.33 H new ATOM 0 HA PHE A 81 6.308 -0.847 3.168 1.00 0.36 H new ATOM 0 HB2 PHE A 81 7.968 0.757 2.041 1.00 0.41 H new ATOM 0 HB3 PHE A 81 8.108 1.562 3.592 1.00 0.41 H new ATOM 0 HD1 PHE A 81 8.851 -1.509 1.722 1.00 0.59 H new ATOM 0 HD2 PHE A 81 9.233 0.486 5.467 1.00 0.55 H new ATOM 0 HE1 PHE A 81 10.540 -3.150 2.422 1.00 0.71 H new ATOM 0 HE2 PHE A 81 10.917 -1.157 6.172 1.00 0.67 H new ATOM 0 HZ PHE A 81 11.576 -2.978 4.650 1.00 0.73 H new ATOM 1285 N ALA A 82 6.282 1.537 5.473 1.00 0.45 N ATOM 1286 CA ALA A 82 6.085 1.791 6.897 1.00 0.52 C ATOM 1287 C ALA A 82 4.693 1.367 7.355 1.00 0.45 C ATOM 1288 O ALA A 82 4.447 1.205 8.550 1.00 0.43 O ATOM 1289 CB ALA A 82 6.314 3.263 7.202 1.00 0.67 C ATOM 0 H ALA A 82 6.458 2.374 4.917 1.00 0.45 H new ATOM 0 HA ALA A 82 6.812 1.193 7.447 1.00 0.52 H new ATOM 0 HB1 ALA A 82 6.164 3.441 8.267 1.00 0.67 H new ATOM 0 HB2 ALA A 82 7.333 3.537 6.928 1.00 0.67 H new ATOM 0 HB3 ALA A 82 5.609 3.867 6.630 1.00 0.67 H new ATOM 1295 N LEU A 83 3.784 1.191 6.400 1.00 0.44 N ATOM 1296 CA LEU A 83 2.415 0.793 6.711 1.00 0.41 C ATOM 1297 C LEU A 83 2.357 -0.630 7.261 1.00 0.36 C ATOM 1298 O LEU A 83 1.819 -0.865 8.344 1.00 0.36 O ATOM 1299 CB LEU A 83 1.535 0.902 5.464 1.00 0.46 C ATOM 1300 CG LEU A 83 0.047 0.630 5.693 1.00 0.53 C ATOM 1301 CD1 LEU A 83 -0.569 1.719 6.558 1.00 1.08 C ATOM 1302 CD2 LEU A 83 -0.686 0.524 4.364 1.00 1.23 C ATOM 0 H LEU A 83 3.971 1.318 5.405 1.00 0.44 H new ATOM 0 HA LEU A 83 2.041 1.470 7.479 1.00 0.41 H new ATOM 0 HB2 LEU A 83 1.645 1.903 5.047 1.00 0.46 H new ATOM 0 HB3 LEU A 83 1.905 0.202 4.715 1.00 0.46 H new ATOM 0 HG LEU A 83 -0.052 -0.321 6.217 1.00 0.53 H new ATOM 0 HD11 LEU A 83 -1.628 1.508 6.710 1.00 1.08 H new ATOM 0 HD12 LEU A 83 -0.063 1.747 7.523 1.00 1.08 H new ATOM 0 HD13 LEU A 83 -0.459 2.683 6.062 1.00 1.08 H new ATOM 0 HD21 LEU A 83 -1.743 0.330 4.546 1.00 1.23 H new ATOM 0 HD22 LEU A 83 -0.578 1.458 3.813 1.00 1.23 H new ATOM 0 HD23 LEU A 83 -0.263 -0.293 3.779 1.00 1.23 H new ATOM 1314 N PHE A 84 2.911 -1.574 6.508 1.00 0.37 N ATOM 1315 CA PHE A 84 2.913 -2.979 6.908 1.00 0.39 C ATOM 1316 C PHE A 84 3.585 -3.183 8.265 1.00 0.39 C ATOM 1317 O PHE A 84 3.396 -4.216 8.906 1.00 0.41 O ATOM 1318 CB PHE A 84 3.613 -3.829 5.846 1.00 0.45 C ATOM 1319 CG PHE A 84 2.870 -3.886 4.541 1.00 0.41 C ATOM 1320 CD1 PHE A 84 1.576 -4.379 4.485 1.00 0.46 C ATOM 1321 CD2 PHE A 84 3.465 -3.444 3.370 1.00 0.40 C ATOM 1322 CE1 PHE A 84 0.891 -4.432 3.286 1.00 0.46 C ATOM 1323 CE2 PHE A 84 2.785 -3.494 2.169 1.00 0.41 C ATOM 1324 CZ PHE A 84 1.496 -3.988 2.127 1.00 0.42 C ATOM 0 H PHE A 84 3.366 -1.392 5.614 1.00 0.37 H new ATOM 0 HA PHE A 84 1.874 -3.295 7.001 1.00 0.39 H new ATOM 0 HB2 PHE A 84 4.611 -3.428 5.670 1.00 0.45 H new ATOM 0 HB3 PHE A 84 3.740 -4.842 6.228 1.00 0.45 H new ATOM 0 HD1 PHE A 84 1.097 -4.726 5.389 1.00 0.46 H new ATOM 0 HD2 PHE A 84 4.472 -3.056 3.397 1.00 0.40 H new ATOM 0 HE1 PHE A 84 -0.116 -4.820 3.256 1.00 0.46 H new ATOM 0 HE2 PHE A 84 3.261 -3.147 1.264 1.00 0.41 H new ATOM 0 HZ PHE A 84 0.962 -4.027 1.189 1.00 0.42 H new ATOM 1334 N LYS A 85 4.371 -2.199 8.696 1.00 0.43 N ATOM 1335 CA LYS A 85 5.065 -2.282 9.979 1.00 0.47 C ATOM 1336 C LYS A 85 4.087 -2.587 11.111 1.00 0.48 C ATOM 1337 O LYS A 85 4.381 -3.388 11.999 1.00 0.51 O ATOM 1338 CB LYS A 85 5.806 -0.977 10.272 1.00 0.56 C ATOM 1339 CG LYS A 85 6.962 -0.706 9.323 1.00 0.83 C ATOM 1340 CD LYS A 85 8.305 -0.937 9.996 1.00 0.64 C ATOM 1341 CE LYS A 85 9.206 0.281 9.874 1.00 1.03 C ATOM 1342 NZ LYS A 85 9.508 0.610 8.453 1.00 1.59 N ATOM 0 H LYS A 85 4.543 -1.338 8.178 1.00 0.43 H new ATOM 0 HA LYS A 85 5.788 -3.096 9.916 1.00 0.47 H new ATOM 0 HB2 LYS A 85 5.100 -0.148 10.217 1.00 0.56 H new ATOM 0 HB3 LYS A 85 6.185 -1.006 11.294 1.00 0.56 H new ATOM 0 HG2 LYS A 85 6.876 -1.353 8.450 1.00 0.83 H new ATOM 0 HG3 LYS A 85 6.906 0.322 8.965 1.00 0.83 H new ATOM 0 HD2 LYS A 85 8.150 -1.172 11.049 1.00 0.64 H new ATOM 0 HD3 LYS A 85 8.795 -1.800 9.546 1.00 0.64 H new ATOM 0 HE2 LYS A 85 8.726 1.136 10.350 1.00 1.03 H new ATOM 0 HE3 LYS A 85 10.137 0.098 10.410 1.00 1.03 H new ATOM 0 HZ1 LYS A 85 10.490 0.944 8.375 1.00 1.59 H new ATOM 0 HZ2 LYS A 85 9.384 -0.239 7.866 1.00 1.59 H new ATOM 0 HZ3 LYS A 85 8.862 1.356 8.124 1.00 1.59 H new ATOM 1356 N LYS A 86 2.925 -1.941 11.073 1.00 0.52 N ATOM 1357 CA LYS A 86 1.902 -2.136 12.094 1.00 0.59 C ATOM 1358 C LYS A 86 1.457 -3.596 12.160 1.00 0.61 C ATOM 1359 O LYS A 86 1.172 -4.119 13.236 1.00 0.69 O ATOM 1360 CB LYS A 86 0.696 -1.237 11.818 1.00 0.71 C ATOM 1361 CG LYS A 86 -0.056 -0.824 13.074 1.00 1.05 C ATOM 1362 CD LYS A 86 -1.554 -0.755 12.831 1.00 1.31 C ATOM 1363 CE LYS A 86 -2.205 -2.122 12.981 1.00 1.84 C ATOM 1364 NZ LYS A 86 -3.420 -2.253 12.130 1.00 2.31 N ATOM 0 H LYS A 86 2.669 -1.276 10.343 1.00 0.52 H new ATOM 0 HA LYS A 86 2.337 -1.867 13.057 1.00 0.59 H new ATOM 0 HB2 LYS A 86 1.033 -0.342 11.295 1.00 0.71 H new ATOM 0 HB3 LYS A 86 0.011 -1.758 11.149 1.00 0.71 H new ATOM 0 HG2 LYS A 86 0.151 -1.535 13.873 1.00 1.05 H new ATOM 0 HG3 LYS A 86 0.304 0.148 13.411 1.00 1.05 H new ATOM 0 HD2 LYS A 86 -2.006 -0.056 13.534 1.00 1.31 H new ATOM 0 HD3 LYS A 86 -1.744 -0.368 11.830 1.00 1.31 H new ATOM 0 HE2 LYS A 86 -1.488 -2.897 12.712 1.00 1.84 H new ATOM 0 HE3 LYS A 86 -2.473 -2.284 14.025 1.00 1.84 H new ATOM 0 HZ1 LYS A 86 -3.835 -3.198 12.260 1.00 2.31 H new ATOM 0 HZ2 LYS A 86 -4.115 -1.529 12.403 1.00 2.31 H new ATOM 0 HZ3 LYS A 86 -3.160 -2.124 11.131 1.00 2.31 H new ATOM 1378 N LEU A 87 1.402 -4.247 11.001 1.00 0.61 N ATOM 1379 CA LEU A 87 0.987 -5.644 10.930 1.00 0.70 C ATOM 1380 C LEU A 87 2.190 -6.578 11.011 1.00 0.63 C ATOM 1381 O LEU A 87 2.037 -7.796 11.104 1.00 0.74 O ATOM 1382 CB LEU A 87 0.212 -5.901 9.636 1.00 0.80 C ATOM 1383 CG LEU A 87 -1.248 -5.444 9.657 1.00 1.04 C ATOM 1384 CD1 LEU A 87 -1.635 -4.827 8.322 1.00 1.57 C ATOM 1385 CD2 LEU A 87 -2.165 -6.610 9.996 1.00 1.46 C ATOM 0 H LEU A 87 1.639 -3.830 10.101 1.00 0.61 H new ATOM 0 HA LEU A 87 0.338 -5.847 11.782 1.00 0.70 H new ATOM 0 HB2 LEU A 87 0.724 -5.396 8.817 1.00 0.80 H new ATOM 0 HB3 LEU A 87 0.240 -6.969 9.419 1.00 0.80 H new ATOM 0 HG LEU A 87 -1.360 -4.683 10.429 1.00 1.04 H new ATOM 0 HD11 LEU A 87 -2.677 -4.508 8.357 1.00 1.57 H new ATOM 0 HD12 LEU A 87 -0.998 -3.965 8.121 1.00 1.57 H new ATOM 0 HD13 LEU A 87 -1.508 -5.565 7.530 1.00 1.57 H new ATOM 0 HD21 LEU A 87 -3.200 -6.268 10.007 1.00 1.46 H new ATOM 0 HD22 LEU A 87 -2.050 -7.393 9.247 1.00 1.46 H new ATOM 0 HD23 LEU A 87 -1.903 -7.005 10.978 1.00 1.46 H new ATOM 1397 N LYS A 88 3.387 -5.997 10.977 1.00 0.52 N ATOM 1398 CA LYS A 88 4.623 -6.771 11.051 1.00 0.53 C ATOM 1399 C LYS A 88 4.686 -7.819 9.942 1.00 0.51 C ATOM 1400 O LYS A 88 5.261 -8.893 10.123 1.00 0.56 O ATOM 1401 CB LYS A 88 4.746 -7.450 12.417 1.00 0.69 C ATOM 1402 CG LYS A 88 4.560 -6.500 13.589 1.00 1.16 C ATOM 1403 CD LYS A 88 5.855 -6.309 14.362 1.00 1.45 C ATOM 1404 CE LYS A 88 6.588 -5.053 13.918 1.00 2.05 C ATOM 1405 NZ LYS A 88 8.066 -5.218 13.990 1.00 2.87 N ATOM 0 H LYS A 88 3.527 -4.990 10.898 1.00 0.52 H new ATOM 0 HA LYS A 88 5.456 -6.081 10.918 1.00 0.53 H new ATOM 0 HB2 LYS A 88 4.005 -8.247 12.485 1.00 0.69 H new ATOM 0 HB3 LYS A 88 5.727 -7.919 12.493 1.00 0.69 H new ATOM 0 HG2 LYS A 88 4.207 -5.535 13.224 1.00 1.16 H new ATOM 0 HG3 LYS A 88 3.791 -6.889 14.256 1.00 1.16 H new ATOM 0 HD2 LYS A 88 5.638 -6.247 15.428 1.00 1.45 H new ATOM 0 HD3 LYS A 88 6.498 -7.177 14.217 1.00 1.45 H new ATOM 0 HE2 LYS A 88 6.300 -4.806 12.896 1.00 2.05 H new ATOM 0 HE3 LYS A 88 6.285 -4.215 14.546 1.00 2.05 H new ATOM 0 HZ1 LYS A 88 8.529 -4.340 13.679 1.00 2.87 H new ATOM 0 HZ2 LYS A 88 8.345 -5.428 14.970 1.00 2.87 H new ATOM 0 HZ3 LYS A 88 8.358 -6.001 13.371 1.00 2.87 H new ATOM 1419 N LEU A 89 4.092 -7.502 8.795 1.00 0.47 N ATOM 1420 CA LEU A 89 4.087 -8.420 7.661 1.00 0.46 C ATOM 1421 C LEU A 89 5.311 -8.193 6.777 1.00 0.45 C ATOM 1422 O LEU A 89 5.198 -7.687 5.660 1.00 0.43 O ATOM 1423 CB LEU A 89 2.806 -8.249 6.840 1.00 0.48 C ATOM 1424 CG LEU A 89 1.538 -8.806 7.492 1.00 0.78 C ATOM 1425 CD1 LEU A 89 0.306 -8.387 6.704 1.00 1.25 C ATOM 1426 CD2 LEU A 89 1.614 -10.322 7.597 1.00 1.31 C ATOM 0 H LEU A 89 3.609 -6.619 8.627 1.00 0.47 H new ATOM 0 HA LEU A 89 4.123 -9.438 8.048 1.00 0.46 H new ATOM 0 HB2 LEU A 89 2.658 -7.187 6.643 1.00 0.48 H new ATOM 0 HB3 LEU A 89 2.944 -8.736 5.875 1.00 0.48 H new ATOM 0 HG LEU A 89 1.459 -8.395 8.499 1.00 0.78 H new ATOM 0 HD11 LEU A 89 -0.586 -8.792 7.182 1.00 1.25 H new ATOM 0 HD12 LEU A 89 0.243 -7.299 6.679 1.00 1.25 H new ATOM 0 HD13 LEU A 89 0.378 -8.770 5.686 1.00 1.25 H new ATOM 0 HD21 LEU A 89 0.704 -10.701 8.063 1.00 1.31 H new ATOM 0 HD22 LEU A 89 1.717 -10.751 6.600 1.00 1.31 H new ATOM 0 HD23 LEU A 89 2.476 -10.602 8.203 1.00 1.31 H new ATOM 1438 N HIS A 90 6.479 -8.568 7.291 1.00 0.55 N ATOM 1439 CA HIS A 90 7.732 -8.407 6.558 1.00 0.64 C ATOM 1440 C HIS A 90 7.658 -9.065 5.182 1.00 0.60 C ATOM 1441 O HIS A 90 8.236 -8.567 4.216 1.00 0.69 O ATOM 1442 CB HIS A 90 8.894 -9.001 7.356 1.00 0.81 C ATOM 1443 CG HIS A 90 8.819 -8.723 8.826 1.00 0.97 C ATOM 1444 ND1 HIS A 90 8.609 -9.708 9.769 1.00 1.62 N ATOM 1445 CD2 HIS A 90 8.925 -7.562 9.515 1.00 0.98 C ATOM 1446 CE1 HIS A 90 8.591 -9.165 10.973 1.00 1.84 C ATOM 1447 NE2 HIS A 90 8.781 -7.866 10.847 1.00 1.38 N ATOM 0 H HIS A 90 6.584 -8.987 8.215 1.00 0.55 H new ATOM 0 HA HIS A 90 7.901 -7.339 6.417 1.00 0.64 H new ATOM 0 HB2 HIS A 90 8.917 -10.080 7.200 1.00 0.81 H new ATOM 0 HB3 HIS A 90 9.831 -8.603 6.967 1.00 0.81 H new ATOM 0 HD2 HIS A 90 9.092 -6.581 9.096 1.00 0.98 H new ATOM 0 HE1 HIS A 90 8.445 -9.695 11.903 1.00 1.84 H new ATOM 0 HE2 HIS A 90 8.815 -7.195 11.615 1.00 1.38 H new ATOM 1456 N ASN A 91 6.947 -10.186 5.103 1.00 0.54 N ATOM 1457 CA ASN A 91 6.803 -10.913 3.846 1.00 0.55 C ATOM 1458 C ASN A 91 6.171 -10.035 2.769 1.00 0.46 C ATOM 1459 O ASN A 91 6.654 -9.979 1.638 1.00 0.45 O ATOM 1460 CB ASN A 91 5.960 -12.174 4.054 1.00 0.63 C ATOM 1461 CG ASN A 91 4.586 -11.868 4.619 1.00 1.13 C ATOM 1462 OD1 ASN A 91 4.459 -11.361 5.733 1.00 1.98 O ATOM 1463 ND2 ASN A 91 3.548 -12.175 3.850 1.00 1.60 N ATOM 0 H ASN A 91 6.462 -10.610 5.894 1.00 0.54 H new ATOM 0 HA ASN A 91 7.799 -11.200 3.510 1.00 0.55 H new ATOM 0 HB2 ASN A 91 5.850 -12.695 3.103 1.00 0.63 H new ATOM 0 HB3 ASN A 91 6.484 -12.850 4.729 1.00 0.63 H new ATOM 0 HD21 ASN A 91 2.599 -11.991 4.177 1.00 1.60 H new ATOM 0 HD22 ASN A 91 3.699 -12.594 2.933 1.00 1.60 H new ATOM 1470 N ALA A 92 5.086 -9.353 3.128 1.00 0.42 N ATOM 1471 CA ALA A 92 4.386 -8.476 2.197 1.00 0.39 C ATOM 1472 C ALA A 92 5.331 -7.445 1.588 1.00 0.36 C ATOM 1473 O ALA A 92 5.285 -7.179 0.386 1.00 0.38 O ATOM 1474 CB ALA A 92 3.227 -7.783 2.898 1.00 0.41 C ATOM 0 H ALA A 92 4.673 -9.392 4.060 1.00 0.42 H new ATOM 0 HA ALA A 92 3.995 -9.090 1.386 1.00 0.39 H new ATOM 0 HB1 ALA A 92 2.712 -7.131 2.192 1.00 0.41 H new ATOM 0 HB2 ALA A 92 2.530 -8.531 3.275 1.00 0.41 H new ATOM 0 HB3 ALA A 92 3.607 -7.189 3.729 1.00 0.41 H new ATOM 1480 N MET A 93 6.184 -6.863 2.426 1.00 0.39 N ATOM 1481 CA MET A 93 7.142 -5.856 1.975 1.00 0.43 C ATOM 1482 C MET A 93 8.075 -6.416 0.905 1.00 0.40 C ATOM 1483 O MET A 93 8.497 -5.698 -0.001 1.00 0.39 O ATOM 1484 CB MET A 93 7.964 -5.340 3.159 1.00 0.55 C ATOM 1485 CG MET A 93 7.136 -5.063 4.403 1.00 0.71 C ATOM 1486 SD MET A 93 7.933 -3.896 5.522 1.00 1.06 S ATOM 1487 CE MET A 93 7.171 -4.344 7.080 1.00 1.29 C ATOM 0 H MET A 93 6.232 -7.071 3.423 1.00 0.39 H new ATOM 0 HA MET A 93 6.577 -5.032 1.539 1.00 0.43 H new ATOM 0 HB2 MET A 93 8.734 -6.072 3.402 1.00 0.55 H new ATOM 0 HB3 MET A 93 8.476 -4.425 2.863 1.00 0.55 H new ATOM 0 HG2 MET A 93 6.163 -4.670 4.107 1.00 0.71 H new ATOM 0 HG3 MET A 93 6.955 -6.000 4.930 1.00 0.71 H new ATOM 0 HE1 MET A 93 6.669 -3.474 7.503 1.00 1.29 H new ATOM 0 HE2 MET A 93 6.443 -5.138 6.914 1.00 1.29 H new ATOM 0 HE3 MET A 93 7.937 -4.693 7.773 1.00 1.29 H new ATOM 1497 N ARG A 94 8.397 -7.701 1.020 1.00 0.44 N ATOM 1498 CA ARG A 94 9.286 -8.360 0.066 1.00 0.45 C ATOM 1499 C ARG A 94 8.740 -8.280 -1.357 1.00 0.44 C ATOM 1500 O ARG A 94 9.486 -8.426 -2.325 1.00 0.49 O ATOM 1501 CB ARG A 94 9.492 -9.823 0.460 1.00 0.55 C ATOM 1502 CG ARG A 94 9.931 -10.009 1.903 1.00 1.28 C ATOM 1503 CD ARG A 94 11.282 -10.697 1.989 1.00 1.44 C ATOM 1504 NE ARG A 94 11.181 -12.133 1.746 1.00 1.97 N ATOM 1505 CZ ARG A 94 11.918 -12.785 0.852 1.00 2.47 C ATOM 1506 NH1 ARG A 94 12.806 -12.131 0.115 1.00 2.58 N ATOM 1507 NH2 ARG A 94 11.766 -14.092 0.693 1.00 3.39 N ATOM 0 H ARG A 94 8.056 -8.308 1.765 1.00 0.44 H new ATOM 0 HA ARG A 94 10.243 -7.838 0.091 1.00 0.45 H new ATOM 0 HB2 ARG A 94 8.562 -10.368 0.299 1.00 0.55 H new ATOM 0 HB3 ARG A 94 10.239 -10.266 -0.198 1.00 0.55 H new ATOM 0 HG2 ARG A 94 9.984 -9.039 2.396 1.00 1.28 H new ATOM 0 HG3 ARG A 94 9.186 -10.599 2.438 1.00 1.28 H new ATOM 0 HD2 ARG A 94 11.962 -10.253 1.262 1.00 1.44 H new ATOM 0 HD3 ARG A 94 11.714 -10.526 2.975 1.00 1.44 H new ATOM 0 HE ARG A 94 10.506 -12.667 2.294 1.00 1.97 H new ATOM 0 HH11 ARG A 94 12.925 -11.125 0.233 1.00 2.58 H new ATOM 0 HH12 ARG A 94 13.370 -12.634 -0.570 1.00 2.58 H new ATOM 0 HH21 ARG A 94 11.083 -14.598 1.257 1.00 3.39 H new ATOM 0 HH22 ARG A 94 12.332 -14.591 0.007 1.00 3.39 H new ATOM 1521 N LEU A 95 7.436 -8.047 -1.480 1.00 0.44 N ATOM 1522 CA LEU A 95 6.797 -7.958 -2.789 1.00 0.47 C ATOM 1523 C LEU A 95 6.913 -6.550 -3.368 1.00 0.46 C ATOM 1524 O LEU A 95 6.806 -6.359 -4.580 1.00 0.52 O ATOM 1525 CB LEU A 95 5.326 -8.361 -2.688 1.00 0.53 C ATOM 1526 CG LEU A 95 5.070 -9.868 -2.616 1.00 0.55 C ATOM 1527 CD1 LEU A 95 5.155 -10.354 -1.177 1.00 0.79 C ATOM 1528 CD2 LEU A 95 3.714 -10.207 -3.213 1.00 0.67 C ATOM 0 H LEU A 95 6.803 -7.917 -0.691 1.00 0.44 H new ATOM 0 HA LEU A 95 7.313 -8.645 -3.460 1.00 0.47 H new ATOM 0 HB2 LEU A 95 4.897 -7.892 -1.802 1.00 0.53 H new ATOM 0 HB3 LEU A 95 4.795 -7.959 -3.551 1.00 0.53 H new ATOM 0 HG LEU A 95 5.839 -10.376 -3.198 1.00 0.55 H new ATOM 0 HD11 LEU A 95 4.970 -11.428 -1.144 1.00 0.79 H new ATOM 0 HD12 LEU A 95 6.148 -10.144 -0.780 1.00 0.79 H new ATOM 0 HD13 LEU A 95 4.407 -9.839 -0.574 1.00 0.79 H new ATOM 0 HD21 LEU A 95 3.549 -11.283 -3.153 1.00 0.67 H new ATOM 0 HD22 LEU A 95 2.932 -9.689 -2.658 1.00 0.67 H new ATOM 0 HD23 LEU A 95 3.687 -9.893 -4.256 1.00 0.67 H new ATOM 1540 N ILE A 96 7.130 -5.568 -2.498 1.00 0.43 N ATOM 1541 CA ILE A 96 7.258 -4.180 -2.930 1.00 0.50 C ATOM 1542 C ILE A 96 8.591 -3.583 -2.485 1.00 0.61 C ATOM 1543 O ILE A 96 8.629 -2.646 -1.685 1.00 1.29 O ATOM 1544 CB ILE A 96 6.107 -3.311 -2.384 1.00 0.58 C ATOM 1545 CG1 ILE A 96 5.871 -3.606 -0.901 1.00 0.52 C ATOM 1546 CG2 ILE A 96 4.836 -3.550 -3.186 1.00 0.76 C ATOM 1547 CD1 ILE A 96 6.052 -2.397 -0.009 1.00 0.48 C ATOM 0 H ILE A 96 7.221 -5.707 -1.492 1.00 0.43 H new ATOM 0 HA ILE A 96 7.213 -4.184 -4.019 1.00 0.50 H new ATOM 0 HB ILE A 96 6.386 -2.262 -2.485 1.00 0.58 H new ATOM 0 HG12 ILE A 96 4.861 -3.995 -0.772 1.00 0.52 H new ATOM 0 HG13 ILE A 96 6.557 -4.390 -0.581 1.00 0.52 H new ATOM 0 HG21 ILE A 96 4.033 -2.930 -2.788 1.00 0.76 H new ATOM 0 HG22 ILE A 96 5.011 -3.292 -4.230 1.00 0.76 H new ATOM 0 HG23 ILE A 96 4.553 -4.600 -3.114 1.00 0.76 H new ATOM 0 HD11 ILE A 96 5.869 -2.679 1.028 1.00 0.48 H new ATOM 0 HD12 ILE A 96 7.070 -2.021 -0.109 1.00 0.48 H new ATOM 0 HD13 ILE A 96 5.347 -1.619 -0.303 1.00 0.48 H new ATOM 1559 N LYS A 97 9.683 -4.128 -3.009 1.00 0.66 N ATOM 1560 CA LYS A 97 11.017 -3.648 -2.665 1.00 0.66 C ATOM 1561 C LYS A 97 11.608 -2.816 -3.799 1.00 0.82 C ATOM 1562 O LYS A 97 12.055 -1.689 -3.590 1.00 1.43 O ATOM 1563 CB LYS A 97 11.940 -4.825 -2.348 1.00 0.74 C ATOM 1564 CG LYS A 97 11.538 -5.592 -1.098 1.00 1.33 C ATOM 1565 CD LYS A 97 12.728 -5.825 -0.181 1.00 1.77 C ATOM 1566 CE LYS A 97 12.783 -7.264 0.306 1.00 2.29 C ATOM 1567 NZ LYS A 97 12.814 -8.234 -0.823 1.00 2.85 N ATOM 0 H LYS A 97 9.671 -4.902 -3.673 1.00 0.66 H new ATOM 0 HA LYS A 97 10.929 -3.015 -1.782 1.00 0.66 H new ATOM 0 HB2 LYS A 97 11.949 -5.509 -3.197 1.00 0.74 H new ATOM 0 HB3 LYS A 97 12.958 -4.455 -2.226 1.00 0.74 H new ATOM 0 HG2 LYS A 97 10.767 -5.038 -0.562 1.00 1.33 H new ATOM 0 HG3 LYS A 97 11.103 -6.550 -1.382 1.00 1.33 H new ATOM 0 HD2 LYS A 97 13.650 -5.584 -0.711 1.00 1.77 H new ATOM 0 HD3 LYS A 97 12.667 -5.152 0.675 1.00 1.77 H new ATOM 0 HE2 LYS A 97 13.668 -7.403 0.928 1.00 2.29 H new ATOM 0 HE3 LYS A 97 11.916 -7.467 0.935 1.00 2.29 H new ATOM 0 HZ1 LYS A 97 13.569 -8.930 -0.662 1.00 2.85 H new ATOM 0 HZ2 LYS A 97 11.899 -8.724 -0.885 1.00 2.85 H new ATOM 0 HZ3 LYS A 97 12.996 -7.726 -1.712 1.00 2.85 H new ATOM 1581 N ASP A 98 11.609 -3.382 -5.002 1.00 0.74 N ATOM 1582 CA ASP A 98 12.144 -2.695 -6.175 1.00 0.85 C ATOM 1583 C ASP A 98 11.281 -1.495 -6.565 1.00 0.73 C ATOM 1584 O ASP A 98 11.516 -0.864 -7.596 1.00 0.84 O ATOM 1585 CB ASP A 98 12.248 -3.667 -7.351 1.00 1.04 C ATOM 1586 CG ASP A 98 13.683 -3.923 -7.764 1.00 1.30 C ATOM 1587 OD1 ASP A 98 14.216 -3.139 -8.578 1.00 1.64 O ATOM 1588 OD2 ASP A 98 14.276 -4.908 -7.274 1.00 1.63 O ATOM 0 H ASP A 98 11.245 -4.316 -5.191 1.00 0.74 H new ATOM 0 HA ASP A 98 13.137 -2.326 -5.920 1.00 0.85 H new ATOM 0 HB2 ASP A 98 11.777 -4.612 -7.081 1.00 1.04 H new ATOM 0 HB3 ASP A 98 11.694 -3.266 -8.200 1.00 1.04 H new ATOM 1593 N TYR A 99 10.282 -1.183 -5.741 1.00 0.60 N ATOM 1594 CA TYR A 99 9.387 -0.062 -6.015 1.00 0.64 C ATOM 1595 C TYR A 99 9.636 1.097 -5.052 1.00 0.78 C ATOM 1596 O TYR A 99 9.244 2.232 -5.325 1.00 1.08 O ATOM 1597 CB TYR A 99 7.928 -0.511 -5.916 1.00 0.63 C ATOM 1598 CG TYR A 99 7.597 -1.711 -6.776 1.00 0.65 C ATOM 1599 CD1 TYR A 99 7.912 -2.998 -6.356 1.00 0.75 C ATOM 1600 CD2 TYR A 99 6.969 -1.558 -8.006 1.00 0.74 C ATOM 1601 CE1 TYR A 99 7.609 -4.096 -7.138 1.00 0.92 C ATOM 1602 CE2 TYR A 99 6.664 -2.652 -8.793 1.00 0.84 C ATOM 1603 CZ TYR A 99 6.986 -3.919 -8.354 1.00 0.93 C ATOM 1604 OH TYR A 99 6.686 -5.011 -9.135 1.00 1.13 O ATOM 0 H TYR A 99 10.073 -1.690 -4.881 1.00 0.60 H new ATOM 0 HA TYR A 99 9.591 0.285 -7.028 1.00 0.64 H new ATOM 0 HB2 TYR A 99 7.700 -0.747 -4.877 1.00 0.63 H new ATOM 0 HB3 TYR A 99 7.282 0.319 -6.203 1.00 0.63 H new ATOM 0 HD1 TYR A 99 8.401 -3.142 -5.404 1.00 0.75 H new ATOM 0 HD2 TYR A 99 6.715 -0.567 -8.353 1.00 0.74 H new ATOM 0 HE1 TYR A 99 7.860 -5.090 -6.797 1.00 0.92 H new ATOM 0 HE2 TYR A 99 6.176 -2.516 -9.747 1.00 0.84 H new ATOM 0 HH TYR A 99 6.521 -5.788 -8.561 1.00 1.13 H new ATOM 1614 N VAL A 100 10.286 0.810 -3.927 1.00 0.68 N ATOM 1615 CA VAL A 100 10.573 1.840 -2.932 1.00 0.84 C ATOM 1616 C VAL A 100 11.995 2.372 -3.077 1.00 1.12 C ATOM 1617 O VAL A 100 12.704 2.029 -4.024 1.00 1.37 O ATOM 1618 CB VAL A 100 10.373 1.316 -1.496 1.00 0.72 C ATOM 1619 CG1 VAL A 100 8.897 1.314 -1.128 1.00 0.99 C ATOM 1620 CG2 VAL A 100 10.969 -0.075 -1.341 1.00 0.84 C ATOM 0 H VAL A 100 10.622 -0.121 -3.682 1.00 0.68 H new ATOM 0 HA VAL A 100 9.867 2.651 -3.113 1.00 0.84 H new ATOM 0 HB VAL A 100 10.895 1.986 -0.813 1.00 0.72 H new ATOM 0 HG11 VAL A 100 8.776 0.941 -0.111 1.00 0.99 H new ATOM 0 HG12 VAL A 100 8.505 2.329 -1.191 1.00 0.99 H new ATOM 0 HG13 VAL A 100 8.351 0.671 -1.818 1.00 0.99 H new ATOM 0 HG21 VAL A 100 10.816 -0.425 -0.320 1.00 0.84 H new ATOM 0 HG22 VAL A 100 10.482 -0.759 -2.036 1.00 0.84 H new ATOM 0 HG23 VAL A 100 12.037 -0.039 -1.556 1.00 0.84 H new