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 HD1:sc= 0 F(o=-0.54,f=0.24) USER MOD Set 1.2: A 76 THR OG1 : rot 180:sc= 0.135 USER MOD Set 1.3: A 79 THR OG1 : rot 83:sc= 0.106 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 25 CYS SG : rot 63:sc= -0.22 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.0159 F(o=-0.64,f=-0.016) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN :FLIP amide:sc= -1.55! C(o=-2.7!,f=-1.6!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0458 USER MOD Single : A 42 LYS NZ :NH3+ -118:sc= -0.239 (180deg=-1.71!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.331 X(o=-0.33,f=-0.087) USER MOD Single : A 50 GLN : amide:sc= -0.283 X(o=-0.28,f=0) 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 :FLIP amide:sc= -0.0207 F(o=-0.56,f=-0.021) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 SER OG : rot -35:sc= 0.217 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.4!) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 GLN : amide:sc=-0.00729 K(o=-0.0073,f=-1.3) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.182 X(o=-0.18,f=0) USER MOD Single : A 91 ASN : amide:sc= -0.108 K(o=-0.11,f=-2.3!) USER MOD Single : A 93 MET CE :methyl -157:sc= -0.0669 (180deg=-0.547) USER MOD Single : A 97 LYS NZ :NH3+ -119:sc= -0.0173 (180deg=-0.736) USER MOD Single : A 99 TYR OH : rot 15:sc= -0.0798 USER MOD ----------------------------------------------------------------- ATOM 144 N MET A 11 8.292 8.643 -5.479 1.00 0.77 N ATOM 145 CA MET A 11 7.415 9.081 -6.559 1.00 0.68 C ATOM 146 C MET A 11 5.953 8.844 -6.198 1.00 0.61 C ATOM 147 O MET A 11 5.639 7.983 -5.377 1.00 0.63 O ATOM 148 CB MET A 11 7.758 8.342 -7.855 1.00 0.70 C ATOM 149 CG MET A 11 7.940 6.843 -7.674 1.00 0.72 C ATOM 150 SD MET A 11 6.404 5.924 -7.884 1.00 1.23 S ATOM 151 CE MET A 11 7.025 4.362 -8.504 1.00 0.74 C ATOM 0 HA MET A 11 7.567 10.150 -6.708 1.00 0.68 H new ATOM 0 HB2 MET A 11 6.966 8.518 -8.583 1.00 0.70 H new ATOM 0 HB3 MET A 11 8.673 8.763 -8.271 1.00 0.70 H new ATOM 0 HG2 MET A 11 8.676 6.481 -8.392 1.00 0.72 H new ATOM 0 HG3 MET A 11 8.342 6.648 -6.680 1.00 0.72 H new ATOM 0 HE1 MET A 11 6.191 3.684 -8.683 1.00 0.74 H new ATOM 0 HE2 MET A 11 7.564 4.529 -9.437 1.00 0.74 H new ATOM 0 HE3 MET A 11 7.699 3.921 -7.770 1.00 0.74 H new ATOM 161 N ALA A 12 5.065 9.620 -6.812 1.00 0.57 N ATOM 162 CA ALA A 12 3.633 9.498 -6.561 1.00 0.56 C ATOM 163 C ALA A 12 3.169 8.055 -6.704 1.00 0.48 C ATOM 164 O ALA A 12 3.565 7.351 -7.632 1.00 0.46 O ATOM 165 CB ALA A 12 2.852 10.401 -7.504 1.00 0.62 C ATOM 0 H ALA A 12 5.313 10.342 -7.489 1.00 0.57 H new ATOM 0 HA ALA A 12 3.444 9.812 -5.534 1.00 0.56 H new ATOM 0 HB1 ALA A 12 1.785 10.299 -7.305 1.00 0.62 H new ATOM 0 HB2 ALA A 12 3.153 11.437 -7.348 1.00 0.62 H new ATOM 0 HB3 ALA A 12 3.058 10.115 -8.535 1.00 0.62 H new ATOM 171 N ILE A 13 2.329 7.626 -5.771 1.00 0.46 N ATOM 172 CA ILE A 13 1.796 6.273 -5.779 1.00 0.44 C ATOM 173 C ILE A 13 1.091 5.978 -7.103 1.00 0.43 C ATOM 174 O ILE A 13 1.006 4.827 -7.532 1.00 0.45 O ATOM 175 CB ILE A 13 0.825 6.067 -4.594 1.00 0.48 C ATOM 176 CG1 ILE A 13 1.611 5.713 -3.330 1.00 0.65 C ATOM 177 CG2 ILE A 13 -0.207 4.987 -4.897 1.00 0.54 C ATOM 178 CD1 ILE A 13 0.804 5.845 -2.057 1.00 0.58 C ATOM 0 H ILE A 13 2.001 8.201 -4.995 1.00 0.46 H new ATOM 0 HA ILE A 13 2.628 5.577 -5.671 1.00 0.44 H new ATOM 0 HB ILE A 13 0.287 7.001 -4.433 1.00 0.48 H new ATOM 0 HG12 ILE A 13 1.976 4.689 -3.414 1.00 0.65 H new ATOM 0 HG13 ILE A 13 2.486 6.359 -3.264 1.00 0.65 H new ATOM 0 HG21 ILE A 13 -0.873 4.869 -4.042 1.00 0.54 H new ATOM 0 HG22 ILE A 13 -0.789 5.275 -5.773 1.00 0.54 H new ATOM 0 HG23 ILE A 13 0.301 4.043 -5.094 1.00 0.54 H new ATOM 0 HD11 ILE A 13 1.426 5.578 -1.203 1.00 0.58 H new ATOM 0 HD12 ILE A 13 0.461 6.874 -1.949 1.00 0.58 H new ATOM 0 HD13 ILE A 13 -0.057 5.178 -2.101 1.00 0.58 H new ATOM 190 N ARG A 14 0.596 7.030 -7.748 1.00 0.47 N ATOM 191 CA ARG A 14 -0.093 6.890 -9.028 1.00 0.53 C ATOM 192 C ARG A 14 0.795 6.171 -10.040 1.00 0.51 C ATOM 193 O ARG A 14 0.318 5.357 -10.832 1.00 0.66 O ATOM 194 CB ARG A 14 -0.493 8.268 -9.564 1.00 0.62 C ATOM 195 CG ARG A 14 -0.962 8.254 -11.011 1.00 1.28 C ATOM 196 CD ARG A 14 0.149 8.678 -11.961 1.00 1.42 C ATOM 197 NE ARG A 14 -0.256 9.790 -12.818 1.00 1.82 N ATOM 198 CZ ARG A 14 0.224 9.989 -14.043 1.00 2.23 C ATOM 199 NH1 ARG A 14 1.122 9.154 -14.550 1.00 2.63 N ATOM 200 NH2 ARG A 14 -0.192 11.023 -14.760 1.00 2.82 N ATOM 0 H ARG A 14 0.659 7.989 -7.406 1.00 0.47 H new ATOM 0 HA ARG A 14 -0.993 6.295 -8.873 1.00 0.53 H new ATOM 0 HB2 ARG A 14 -1.288 8.673 -8.938 1.00 0.62 H new ATOM 0 HB3 ARG A 14 0.358 8.943 -9.475 1.00 0.62 H new ATOM 0 HG2 ARG A 14 -1.305 7.253 -11.274 1.00 1.28 H new ATOM 0 HG3 ARG A 14 -1.815 8.923 -11.125 1.00 1.28 H new ATOM 0 HD2 ARG A 14 1.028 8.966 -11.385 1.00 1.42 H new ATOM 0 HD3 ARG A 14 0.439 7.830 -12.581 1.00 1.42 H new ATOM 0 HE ARG A 14 -0.945 10.450 -12.457 1.00 1.82 H new ATOM 0 HH11 ARG A 14 1.446 8.358 -14.001 1.00 2.63 H new ATOM 0 HH12 ARG A 14 1.489 9.308 -15.489 1.00 2.63 H new ATOM 0 HH21 ARG A 14 -0.881 11.668 -14.373 1.00 2.82 H new ATOM 0 HH22 ARG A 14 0.177 11.174 -15.699 1.00 2.82 H new ATOM 214 N LEU A 15 2.088 6.477 -10.004 1.00 0.43 N ATOM 215 CA LEU A 15 3.048 5.868 -10.918 1.00 0.46 C ATOM 216 C LEU A 15 3.112 4.356 -10.721 1.00 0.42 C ATOM 217 O LEU A 15 3.326 3.608 -11.676 1.00 0.44 O ATOM 218 CB LEU A 15 4.437 6.479 -10.712 1.00 0.54 C ATOM 219 CG LEU A 15 5.024 7.200 -11.930 1.00 0.64 C ATOM 220 CD1 LEU A 15 5.159 6.247 -13.108 1.00 1.44 C ATOM 221 CD2 LEU A 15 4.165 8.399 -12.306 1.00 1.51 C ATOM 0 H LEU A 15 2.496 7.145 -9.350 1.00 0.43 H new ATOM 0 HA LEU A 15 2.715 6.067 -11.937 1.00 0.46 H new ATOM 0 HB2 LEU A 15 4.386 7.185 -9.883 1.00 0.54 H new ATOM 0 HB3 LEU A 15 5.124 5.687 -10.414 1.00 0.54 H new ATOM 0 HG LEU A 15 6.019 7.559 -11.667 1.00 0.64 H new ATOM 0 HD11 LEU A 15 5.578 6.780 -13.961 1.00 1.44 H new ATOM 0 HD12 LEU A 15 5.819 5.423 -12.836 1.00 1.44 H new ATOM 0 HD13 LEU A 15 4.177 5.854 -13.372 1.00 1.44 H new ATOM 0 HD21 LEU A 15 4.597 8.899 -13.173 1.00 1.51 H new ATOM 0 HD22 LEU A 15 3.156 8.063 -12.546 1.00 1.51 H new ATOM 0 HD23 LEU A 15 4.125 9.095 -11.468 1.00 1.51 H new ATOM 233 N LEU A 16 2.930 3.914 -9.478 1.00 0.38 N ATOM 234 CA LEU A 16 2.970 2.491 -9.156 1.00 0.38 C ATOM 235 C LEU A 16 2.035 1.698 -10.071 1.00 0.36 C ATOM 236 O LEU A 16 0.815 1.844 -9.991 1.00 0.35 O ATOM 237 CB LEU A 16 2.575 2.267 -7.692 1.00 0.39 C ATOM 238 CG LEU A 16 3.369 1.181 -6.956 1.00 0.67 C ATOM 239 CD1 LEU A 16 3.252 -0.156 -7.674 1.00 0.92 C ATOM 240 CD2 LEU A 16 4.829 1.587 -6.818 1.00 0.93 C ATOM 0 H LEU A 16 2.753 4.522 -8.678 1.00 0.38 H new ATOM 0 HA LEU A 16 3.989 2.138 -9.311 1.00 0.38 H new ATOM 0 HB2 LEU A 16 2.693 3.207 -7.154 1.00 0.39 H new ATOM 0 HB3 LEU A 16 1.517 2.008 -7.654 1.00 0.39 H new ATOM 0 HG LEU A 16 2.946 1.069 -5.958 1.00 0.67 H new ATOM 0 HD11 LEU A 16 3.823 -0.911 -7.133 1.00 0.92 H new ATOM 0 HD12 LEU A 16 2.205 -0.456 -7.717 1.00 0.92 H new ATOM 0 HD13 LEU A 16 3.644 -0.061 -8.687 1.00 0.92 H new ATOM 0 HD21 LEU A 16 5.376 0.804 -6.293 1.00 0.93 H new ATOM 0 HD22 LEU A 16 5.262 1.731 -7.808 1.00 0.93 H new ATOM 0 HD23 LEU A 16 4.896 2.517 -6.254 1.00 0.93 H new ATOM 252 N PRO A 17 2.592 0.847 -10.957 1.00 0.38 N ATOM 253 CA PRO A 17 1.791 0.035 -11.878 1.00 0.40 C ATOM 254 C PRO A 17 0.723 -0.777 -11.154 1.00 0.35 C ATOM 255 O PRO A 17 1.029 -1.562 -10.256 1.00 0.35 O ATOM 256 CB PRO A 17 2.820 -0.895 -12.526 1.00 0.46 C ATOM 257 CG PRO A 17 4.112 -0.163 -12.418 1.00 0.48 C ATOM 258 CD PRO A 17 4.040 0.614 -11.134 1.00 0.43 C ATOM 0 HA PRO A 17 1.246 0.652 -12.593 1.00 0.40 H new ATOM 0 HB2 PRO A 17 2.865 -1.855 -12.012 1.00 0.46 H new ATOM 0 HB3 PRO A 17 2.568 -1.101 -13.566 1.00 0.46 H new ATOM 0 HG2 PRO A 17 4.954 -0.856 -12.409 1.00 0.48 H new ATOM 0 HG3 PRO A 17 4.256 0.502 -13.269 1.00 0.48 H new ATOM 0 HD2 PRO A 17 4.462 0.053 -10.300 1.00 0.43 H new ATOM 0 HD3 PRO A 17 4.593 1.551 -11.200 1.00 0.43 H new ATOM 266 N LEU A 18 -0.531 -0.580 -11.548 1.00 0.40 N ATOM 267 CA LEU A 18 -1.649 -1.294 -10.939 1.00 0.41 C ATOM 268 C LEU A 18 -1.490 -2.813 -11.079 1.00 0.36 C ATOM 269 O LEU A 18 -1.663 -3.540 -10.103 1.00 0.37 O ATOM 270 CB LEU A 18 -2.976 -0.841 -11.557 1.00 0.51 C ATOM 271 CG LEU A 18 -4.029 -0.345 -10.559 1.00 0.76 C ATOM 272 CD1 LEU A 18 -4.422 -1.455 -9.594 1.00 1.36 C ATOM 273 CD2 LEU A 18 -3.515 0.869 -9.798 1.00 1.64 C ATOM 0 H LEU A 18 -0.799 0.069 -12.288 1.00 0.40 H new ATOM 0 HA LEU A 18 -1.653 -1.054 -9.876 1.00 0.41 H new ATOM 0 HB2 LEU A 18 -2.772 -0.043 -12.271 1.00 0.51 H new ATOM 0 HB3 LEU A 18 -3.398 -1.673 -12.121 1.00 0.51 H new ATOM 0 HG LEU A 18 -4.917 -0.050 -11.118 1.00 0.76 H new ATOM 0 HD11 LEU A 18 -5.170 -1.081 -8.895 1.00 1.36 H new ATOM 0 HD12 LEU A 18 -4.835 -2.294 -10.154 1.00 1.36 H new ATOM 0 HD13 LEU A 18 -3.542 -1.785 -9.042 1.00 1.36 H new ATOM 0 HD21 LEU A 18 -4.276 1.207 -9.095 1.00 1.64 H new ATOM 0 HD22 LEU A 18 -2.610 0.600 -9.252 1.00 1.64 H new ATOM 0 HD23 LEU A 18 -3.290 1.671 -10.501 1.00 1.64 H new ATOM 285 N PRO A 19 -1.164 -3.318 -12.292 1.00 0.36 N ATOM 286 CA PRO A 19 -0.991 -4.759 -12.523 1.00 0.41 C ATOM 287 C PRO A 19 -0.105 -5.422 -11.469 1.00 0.39 C ATOM 288 O PRO A 19 -0.267 -6.604 -11.165 1.00 0.44 O ATOM 289 CB PRO A 19 -0.319 -4.818 -13.894 1.00 0.49 C ATOM 290 CG PRO A 19 -0.787 -3.591 -14.594 1.00 0.59 C ATOM 291 CD PRO A 19 -0.947 -2.538 -13.530 1.00 0.40 C ATOM 0 HA PRO A 19 -1.940 -5.293 -12.470 1.00 0.41 H new ATOM 0 HB2 PRO A 19 0.767 -4.833 -13.803 1.00 0.49 H new ATOM 0 HB3 PRO A 19 -0.605 -5.718 -14.438 1.00 0.49 H new ATOM 0 HG2 PRO A 19 -0.068 -3.275 -15.350 1.00 0.59 H new ATOM 0 HG3 PRO A 19 -1.731 -3.772 -15.108 1.00 0.59 H new ATOM 0 HD2 PRO A 19 -0.061 -1.907 -13.455 1.00 0.40 H new ATOM 0 HD3 PRO A 19 -1.790 -1.880 -13.742 1.00 0.40 H new ATOM 299 N VAL A 20 0.827 -4.654 -10.916 1.00 0.38 N ATOM 300 CA VAL A 20 1.736 -5.168 -9.897 1.00 0.44 C ATOM 301 C VAL A 20 1.105 -5.089 -8.509 1.00 0.42 C ATOM 302 O VAL A 20 1.235 -6.013 -7.706 1.00 0.46 O ATOM 303 CB VAL A 20 3.071 -4.396 -9.893 1.00 0.51 C ATOM 304 CG1 VAL A 20 4.005 -4.941 -8.822 1.00 0.65 C ATOM 305 CG2 VAL A 20 3.727 -4.459 -11.264 1.00 0.56 C ATOM 0 H VAL A 20 0.973 -3.673 -11.156 1.00 0.38 H new ATOM 0 HA VAL A 20 1.933 -6.211 -10.143 1.00 0.44 H new ATOM 0 HB VAL A 20 2.863 -3.352 -9.661 1.00 0.51 H new ATOM 0 HG11 VAL A 20 4.941 -4.382 -8.837 1.00 0.65 H new ATOM 0 HG12 VAL A 20 3.536 -4.838 -7.843 1.00 0.65 H new ATOM 0 HG13 VAL A 20 4.208 -5.994 -9.018 1.00 0.65 H new ATOM 0 HG21 VAL A 20 4.668 -3.909 -11.243 1.00 0.56 H new ATOM 0 HG22 VAL A 20 3.920 -5.499 -11.527 1.00 0.56 H new ATOM 0 HG23 VAL A 20 3.063 -4.014 -12.006 1.00 0.56 H new ATOM 315 N ARG A 21 0.426 -3.980 -8.232 1.00 0.42 N ATOM 316 CA ARG A 21 -0.229 -3.784 -6.942 1.00 0.46 C ATOM 317 C ARG A 21 -1.263 -4.876 -6.686 1.00 0.39 C ATOM 318 O ARG A 21 -1.392 -5.375 -5.567 1.00 0.38 O ATOM 319 CB ARG A 21 -0.903 -2.411 -6.894 1.00 0.54 C ATOM 320 CG ARG A 21 0.078 -1.251 -6.856 1.00 1.17 C ATOM 321 CD ARG A 21 0.648 -1.033 -5.462 1.00 0.77 C ATOM 322 NE ARG A 21 -0.037 -1.832 -4.448 1.00 1.75 N ATOM 323 CZ ARG A 21 0.593 -2.547 -3.521 1.00 2.57 C ATOM 324 NH1 ARG A 21 1.918 -2.566 -3.478 1.00 2.82 N ATOM 325 NH2 ARG A 21 -0.105 -3.243 -2.634 1.00 3.62 N ATOM 0 H ARG A 21 0.315 -3.203 -8.883 1.00 0.42 H new ATOM 0 HA ARG A 21 0.532 -3.838 -6.164 1.00 0.46 H new ATOM 0 HB2 ARG A 21 -1.548 -2.302 -7.766 1.00 0.54 H new ATOM 0 HB3 ARG A 21 -1.545 -2.362 -6.015 1.00 0.54 H new ATOM 0 HG2 ARG A 21 0.892 -1.442 -7.555 1.00 1.17 H new ATOM 0 HG3 ARG A 21 -0.422 -0.342 -7.190 1.00 1.17 H new ATOM 0 HD2 ARG A 21 1.709 -1.284 -5.463 1.00 0.77 H new ATOM 0 HD3 ARG A 21 0.571 0.023 -5.202 1.00 0.77 H new ATOM 0 HE ARG A 21 -1.057 -1.842 -4.452 1.00 1.75 H new ATOM 0 HH11 ARG A 21 2.458 -2.031 -4.158 1.00 2.82 H new ATOM 0 HH12 ARG A 21 2.397 -3.116 -2.765 1.00 2.82 H new ATOM 0 HH21 ARG A 21 -1.124 -3.230 -2.663 1.00 3.62 H new ATOM 0 HH22 ARG A 21 0.378 -3.792 -1.922 1.00 3.62 H new ATOM 339 N ALA A 22 -1.996 -5.239 -7.733 1.00 0.40 N ATOM 340 CA ALA A 22 -3.028 -6.265 -7.637 1.00 0.40 C ATOM 341 C ALA A 22 -2.466 -7.584 -7.115 1.00 0.35 C ATOM 342 O ALA A 22 -3.195 -8.393 -6.539 1.00 0.37 O ATOM 343 CB ALA A 22 -3.684 -6.472 -8.993 1.00 0.48 C ATOM 0 H ALA A 22 -1.893 -4.835 -8.664 1.00 0.40 H new ATOM 0 HA ALA A 22 -3.776 -5.920 -6.923 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.453 -7.240 -8.912 1.00 0.48 H new ATOM 0 HB2 ALA A 22 -4.137 -5.538 -9.324 1.00 0.48 H new ATOM 0 HB3 ALA A 22 -2.932 -6.787 -9.717 1.00 0.48 H new ATOM 349 N GLN A 23 -1.170 -7.797 -7.318 1.00 0.36 N ATOM 350 CA GLN A 23 -0.521 -9.022 -6.864 1.00 0.39 C ATOM 351 C GLN A 23 -0.503 -9.092 -5.341 1.00 0.34 C ATOM 352 O GLN A 23 -0.840 -10.121 -4.755 1.00 0.42 O ATOM 353 CB GLN A 23 0.905 -9.109 -7.410 1.00 0.49 C ATOM 354 CG GLN A 23 1.152 -10.332 -8.278 1.00 0.96 C ATOM 355 CD GLN A 23 1.360 -11.595 -7.464 1.00 1.44 C ATOM 356 OE1 GLN A 23 0.285 -12.104 -6.876 1.00 2.14 O flip ATOM 357 NE2 GLN A 23 2.475 -12.106 -7.365 1.00 2.10 N flip ATOM 0 H GLN A 23 -0.550 -7.140 -7.792 1.00 0.36 H new ATOM 0 HA GLN A 23 -1.094 -9.868 -7.244 1.00 0.39 H new ATOM 0 HB2 GLN A 23 1.117 -8.212 -7.992 1.00 0.49 H new ATOM 0 HB3 GLN A 23 1.605 -9.120 -6.574 1.00 0.49 H new ATOM 0 HG2 GLN A 23 0.305 -10.473 -8.950 1.00 0.96 H new ATOM 0 HG3 GLN A 23 2.029 -10.158 -8.902 1.00 0.96 H new ATOM 0 HE21 GLN A 23 3.274 -11.681 -7.834 1.00 2.10 H new ATOM 0 HE22 GLN A 23 2.600 -12.955 -6.814 1.00 2.10 H new ATOM 366 N LEU A 24 -0.106 -7.993 -4.705 1.00 0.29 N ATOM 367 CA LEU A 24 -0.057 -7.938 -3.249 1.00 0.30 C ATOM 368 C LEU A 24 -1.467 -7.856 -2.675 1.00 0.30 C ATOM 369 O LEU A 24 -1.723 -8.322 -1.566 1.00 0.31 O ATOM 370 CB LEU A 24 0.782 -6.739 -2.779 1.00 0.38 C ATOM 371 CG LEU A 24 1.016 -6.637 -1.267 1.00 0.43 C ATOM 372 CD1 LEU A 24 -0.131 -5.889 -0.606 1.00 1.51 C ATOM 373 CD2 LEU A 24 1.203 -8.017 -0.651 1.00 1.40 C ATOM 0 H LEU A 24 0.185 -7.134 -5.172 1.00 0.29 H new ATOM 0 HA LEU A 24 0.416 -8.851 -2.886 1.00 0.30 H new ATOM 0 HB2 LEU A 24 1.752 -6.782 -3.275 1.00 0.38 H new ATOM 0 HB3 LEU A 24 0.293 -5.824 -3.114 1.00 0.38 H new ATOM 0 HG LEU A 24 1.934 -6.074 -1.095 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.048 -5.824 0.467 1.00 1.51 H new ATOM 0 HD12 LEU A 24 -0.199 -4.885 -1.024 1.00 1.51 H new ATOM 0 HD13 LEU A 24 -1.065 -6.422 -0.787 1.00 1.51 H new ATOM 0 HD21 LEU A 24 1.367 -7.917 0.422 1.00 1.40 H new ATOM 0 HD22 LEU A 24 0.311 -8.618 -0.827 1.00 1.40 H new ATOM 0 HD23 LEU A 24 2.065 -8.505 -1.106 1.00 1.40 H new ATOM 385 N CYS A 25 -2.381 -7.268 -3.441 1.00 0.34 N ATOM 386 CA CYS A 25 -3.766 -7.133 -3.004 1.00 0.39 C ATOM 387 C CYS A 25 -4.369 -8.506 -2.736 1.00 0.39 C ATOM 388 O CYS A 25 -5.047 -8.714 -1.730 1.00 0.42 O ATOM 389 CB CYS A 25 -4.591 -6.394 -4.060 1.00 0.47 C ATOM 390 SG CYS A 25 -4.096 -4.673 -4.311 1.00 0.55 S ATOM 0 H CYS A 25 -2.188 -6.879 -4.364 1.00 0.34 H new ATOM 0 HA CYS A 25 -3.783 -6.553 -2.081 1.00 0.39 H new ATOM 0 HB2 CYS A 25 -4.509 -6.926 -5.008 1.00 0.47 H new ATOM 0 HB3 CYS A 25 -5.641 -6.420 -3.769 1.00 0.47 H new ATOM 0 HG CYS A 25 -2.877 -4.633 -4.761 1.00 0.55 H new ATOM 396 N ALA A 26 -4.115 -9.438 -3.648 1.00 0.40 N ATOM 397 CA ALA A 26 -4.611 -10.802 -3.516 1.00 0.45 C ATOM 398 C ALA A 26 -4.057 -11.458 -2.257 1.00 0.42 C ATOM 399 O ALA A 26 -4.777 -12.131 -1.520 1.00 0.46 O ATOM 400 CB ALA A 26 -4.222 -11.614 -4.740 1.00 0.52 C ATOM 0 H ALA A 26 -3.565 -9.272 -4.491 1.00 0.40 H new ATOM 0 HA ALA A 26 -5.698 -10.769 -3.437 1.00 0.45 H new ATOM 0 HB1 ALA A 26 -4.596 -12.632 -4.635 1.00 0.52 H new ATOM 0 HB2 ALA A 26 -4.655 -11.159 -5.631 1.00 0.52 H new ATOM 0 HB3 ALA A 26 -3.136 -11.634 -4.833 1.00 0.52 H new ATOM 406 N HIS A 27 -2.765 -11.250 -2.027 1.00 0.37 N ATOM 407 CA HIS A 27 -2.080 -11.811 -0.869 1.00 0.37 C ATOM 408 C HIS A 27 -2.710 -11.327 0.436 1.00 0.38 C ATOM 409 O HIS A 27 -3.134 -12.131 1.265 1.00 0.44 O ATOM 410 CB HIS A 27 -0.599 -11.433 -0.923 1.00 0.37 C ATOM 411 CG HIS A 27 0.181 -11.837 0.290 1.00 0.42 C ATOM 412 ND1 HIS A 27 0.777 -11.092 1.250 1.00 0.62 N flip ATOM 413 CD2 HIS A 27 0.432 -13.153 0.619 1.00 0.55 C flip ATOM 414 CE1 HIS A 27 1.371 -11.961 2.131 1.00 0.72 C flip ATOM 415 NE2 HIS A 27 1.147 -13.198 1.729 1.00 0.68 N flip ATOM 0 H HIS A 27 -2.166 -10.691 -2.635 1.00 0.37 H new ATOM 0 HA HIS A 27 -2.178 -12.896 -0.897 1.00 0.37 H new ATOM 0 HB2 HIS A 27 -0.149 -11.896 -1.801 1.00 0.37 H new ATOM 0 HB3 HIS A 27 -0.515 -10.354 -1.053 1.00 0.37 H new ATOM 0 HD2 HIS A 27 0.096 -14.012 0.057 1.00 0.55 H new ATOM 0 HE1 HIS A 27 1.931 -11.678 3.010 1.00 0.72 H new ATOM 0 HE2 HIS A 27 1.471 -14.045 2.196 1.00 0.68 H new ATOM 424 N LEU A 28 -2.765 -10.010 0.609 1.00 0.37 N ATOM 425 CA LEU A 28 -3.339 -9.418 1.814 1.00 0.45 C ATOM 426 C LEU A 28 -4.802 -9.818 1.985 1.00 0.49 C ATOM 427 O LEU A 28 -5.279 -9.993 3.106 1.00 0.51 O ATOM 428 CB LEU A 28 -3.219 -7.892 1.763 1.00 0.51 C ATOM 429 CG LEU A 28 -1.971 -7.312 2.435 1.00 0.56 C ATOM 430 CD1 LEU A 28 -2.034 -7.510 3.942 1.00 1.09 C ATOM 431 CD2 LEU A 28 -0.709 -7.946 1.867 1.00 0.99 C ATOM 0 H LEU A 28 -2.419 -9.332 -0.070 1.00 0.37 H new ATOM 0 HA LEU A 28 -2.780 -9.795 2.670 1.00 0.45 H new ATOM 0 HB2 LEU A 28 -3.229 -7.578 0.719 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -4.101 -7.458 2.235 1.00 0.51 H new ATOM 0 HG LEU A 28 -1.939 -6.242 2.228 1.00 0.56 H new ATOM 0 HD11 LEU A 28 -1.139 -7.091 4.402 1.00 1.09 H new ATOM 0 HD12 LEU A 28 -2.915 -7.006 4.339 1.00 1.09 H new ATOM 0 HD13 LEU A 28 -2.093 -8.575 4.167 1.00 1.09 H new ATOM 0 HD21 LEU A 28 0.165 -7.519 2.358 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -0.733 -9.022 2.039 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -0.654 -7.751 0.796 1.00 0.99 H new ATOM 443 N ASP A 29 -5.509 -9.960 0.868 1.00 0.60 N ATOM 444 CA ASP A 29 -6.919 -10.337 0.896 1.00 0.69 C ATOM 445 C ASP A 29 -7.114 -11.682 1.587 1.00 0.57 C ATOM 446 O ASP A 29 -8.120 -11.907 2.258 1.00 0.55 O ATOM 447 CB ASP A 29 -7.484 -10.394 -0.524 1.00 0.94 C ATOM 448 CG ASP A 29 -8.998 -10.467 -0.540 1.00 0.97 C ATOM 449 OD1 ASP A 29 -9.640 -9.642 0.144 1.00 1.20 O ATOM 450 OD2 ASP A 29 -9.542 -11.350 -1.236 1.00 1.12 O ATOM 0 H ASP A 29 -5.129 -9.820 -0.068 1.00 0.60 H new ATOM 0 HA ASP A 29 -7.457 -9.578 1.464 1.00 0.69 H new ATOM 0 HB2 ASP A 29 -7.159 -9.513 -1.077 1.00 0.94 H new ATOM 0 HB3 ASP A 29 -7.075 -11.263 -1.040 1.00 0.94 H new ATOM 455 N ALA A 30 -6.143 -12.574 1.417 1.00 0.56 N ATOM 456 CA ALA A 30 -6.208 -13.898 2.022 1.00 0.58 C ATOM 457 C ALA A 30 -6.076 -13.816 3.539 1.00 0.46 C ATOM 458 O ALA A 30 -6.706 -14.580 4.270 1.00 0.54 O ATOM 459 CB ALA A 30 -5.126 -14.796 1.444 1.00 0.68 C ATOM 0 H ALA A 30 -5.302 -12.403 0.865 1.00 0.56 H new ATOM 0 HA ALA A 30 -7.183 -14.328 1.791 1.00 0.58 H new ATOM 0 HB1 ALA A 30 -5.187 -15.782 1.905 1.00 0.68 H new ATOM 0 HB2 ALA A 30 -5.268 -14.890 0.367 1.00 0.68 H new ATOM 0 HB3 ALA A 30 -4.147 -14.361 1.645 1.00 0.68 H new ATOM 465 N LEU A 31 -5.250 -12.884 4.006 1.00 0.37 N ATOM 466 CA LEU A 31 -5.030 -12.701 5.436 1.00 0.40 C ATOM 467 C LEU A 31 -6.249 -12.074 6.105 1.00 0.40 C ATOM 468 O LEU A 31 -6.317 -11.987 7.332 1.00 0.45 O ATOM 469 CB LEU A 31 -3.799 -11.826 5.673 1.00 0.45 C ATOM 470 CG LEU A 31 -2.505 -12.597 5.932 1.00 0.64 C ATOM 471 CD1 LEU A 31 -1.904 -13.086 4.624 1.00 1.10 C ATOM 472 CD2 LEU A 31 -1.512 -11.726 6.687 1.00 1.16 C ATOM 0 H LEU A 31 -4.722 -12.243 3.414 1.00 0.37 H new ATOM 0 HA LEU A 31 -4.864 -13.683 5.879 1.00 0.40 H new ATOM 0 HB2 LEU A 31 -3.655 -11.183 4.805 1.00 0.45 H new ATOM 0 HB3 LEU A 31 -3.993 -11.173 6.524 1.00 0.45 H new ATOM 0 HG LEU A 31 -2.737 -13.467 6.547 1.00 0.64 H new ATOM 0 HD11 LEU A 31 -0.983 -13.633 4.828 1.00 1.10 H new ATOM 0 HD12 LEU A 31 -2.613 -13.744 4.121 1.00 1.10 H new ATOM 0 HD13 LEU A 31 -1.684 -12.232 3.983 1.00 1.10 H new ATOM 0 HD21 LEU A 31 -0.596 -12.289 6.864 1.00 1.16 H new ATOM 0 HD22 LEU A 31 -1.284 -10.838 6.097 1.00 1.16 H new ATOM 0 HD23 LEU A 31 -1.944 -11.426 7.642 1.00 1.16 H new ATOM 484 N ASP A 32 -7.209 -11.641 5.291 1.00 0.40 N ATOM 485 CA ASP A 32 -8.429 -11.020 5.802 1.00 0.46 C ATOM 486 C ASP A 32 -8.103 -9.859 6.740 1.00 0.46 C ATOM 487 O ASP A 32 -8.442 -9.888 7.923 1.00 0.57 O ATOM 488 CB ASP A 32 -9.288 -12.057 6.531 1.00 0.52 C ATOM 489 CG ASP A 32 -10.772 -11.775 6.395 1.00 1.20 C ATOM 490 OD1 ASP A 32 -11.301 -10.980 7.200 1.00 2.03 O ATOM 491 OD2 ASP A 32 -11.404 -12.351 5.484 1.00 1.57 O ATOM 0 H ASP A 32 -7.166 -11.709 4.274 1.00 0.40 H new ATOM 0 HA ASP A 32 -8.988 -10.627 4.953 1.00 0.46 H new ATOM 0 HB2 ASP A 32 -9.071 -13.049 6.134 1.00 0.52 H new ATOM 0 HB3 ASP A 32 -9.019 -12.071 7.587 1.00 0.52 H new ATOM 496 N VAL A 33 -7.440 -8.838 6.201 1.00 0.42 N ATOM 497 CA VAL A 33 -7.068 -7.668 6.988 1.00 0.43 C ATOM 498 C VAL A 33 -7.349 -6.377 6.226 1.00 0.42 C ATOM 499 O VAL A 33 -6.697 -5.357 6.455 1.00 0.52 O ATOM 500 CB VAL A 33 -5.579 -7.702 7.382 1.00 0.48 C ATOM 501 CG1 VAL A 33 -5.299 -8.852 8.337 1.00 0.54 C ATOM 502 CG2 VAL A 33 -4.703 -7.803 6.143 1.00 0.50 C ATOM 0 H VAL A 33 -7.150 -8.799 5.224 1.00 0.42 H new ATOM 0 HA VAL A 33 -7.676 -7.693 7.892 1.00 0.43 H new ATOM 0 HB VAL A 33 -5.339 -6.771 7.896 1.00 0.48 H new ATOM 0 HG11 VAL A 33 -4.242 -8.856 8.601 1.00 0.54 H new ATOM 0 HG12 VAL A 33 -5.898 -8.730 9.239 1.00 0.54 H new ATOM 0 HG13 VAL A 33 -5.556 -9.796 7.856 1.00 0.54 H new ATOM 0 HG21 VAL A 33 -3.654 -7.826 6.440 1.00 0.50 H new ATOM 0 HG22 VAL A 33 -4.946 -8.716 5.599 1.00 0.50 H new ATOM 0 HG23 VAL A 33 -4.880 -6.940 5.501 1.00 0.50 H new ATOM 512 N TRP A 34 -8.319 -6.427 5.320 1.00 0.39 N ATOM 513 CA TRP A 34 -8.679 -5.256 4.527 1.00 0.38 C ATOM 514 C TRP A 34 -9.226 -4.148 5.422 1.00 0.33 C ATOM 515 O TRP A 34 -8.937 -2.969 5.214 1.00 0.34 O ATOM 516 CB TRP A 34 -9.702 -5.631 3.450 1.00 0.40 C ATOM 517 CG TRP A 34 -11.075 -5.901 3.989 1.00 0.39 C ATOM 518 CD1 TRP A 34 -11.529 -7.068 4.533 1.00 0.47 C ATOM 519 CD2 TRP A 34 -12.173 -4.983 4.034 1.00 0.37 C ATOM 520 NE1 TRP A 34 -12.841 -6.932 4.914 1.00 0.50 N ATOM 521 CE2 TRP A 34 -13.260 -5.660 4.618 1.00 0.44 C ATOM 522 CE3 TRP A 34 -12.342 -3.653 3.638 1.00 0.38 C ATOM 523 CZ2 TRP A 34 -14.497 -5.052 4.815 1.00 0.50 C ATOM 524 CZ3 TRP A 34 -13.570 -3.050 3.834 1.00 0.45 C ATOM 525 CH2 TRP A 34 -14.634 -3.750 4.418 1.00 0.50 C ATOM 0 H TRP A 34 -8.869 -7.262 5.116 1.00 0.39 H new ATOM 0 HA TRP A 34 -7.780 -4.886 4.035 1.00 0.38 H new ATOM 0 HB2 TRP A 34 -9.760 -4.823 2.720 1.00 0.40 H new ATOM 0 HB3 TRP A 34 -9.350 -6.515 2.919 1.00 0.40 H new ATOM 0 HD1 TRP A 34 -10.942 -7.967 4.647 1.00 0.47 H new ATOM 0 HE1 TRP A 34 -13.411 -7.659 5.347 1.00 0.50 H new ATOM 0 HE3 TRP A 34 -11.527 -3.106 3.187 1.00 0.38 H new ATOM 0 HZ2 TRP A 34 -15.319 -5.589 5.265 1.00 0.50 H new ATOM 0 HZ3 TRP A 34 -13.712 -2.023 3.532 1.00 0.45 H new ATOM 0 HH2 TRP A 34 -15.582 -3.251 4.558 1.00 0.50 H new ATOM 536 N GLN A 35 -10.019 -4.536 6.416 1.00 0.32 N ATOM 537 CA GLN A 35 -10.604 -3.579 7.348 1.00 0.33 C ATOM 538 C GLN A 35 -9.517 -2.887 8.162 1.00 0.32 C ATOM 539 O GLN A 35 -9.573 -1.679 8.392 1.00 0.35 O ATOM 540 CB GLN A 35 -11.591 -4.278 8.283 1.00 0.38 C ATOM 541 CG GLN A 35 -12.647 -3.347 8.858 1.00 1.12 C ATOM 542 CD GLN A 35 -13.870 -4.089 9.357 1.00 1.61 C ATOM 543 OE1 GLN A 35 -14.757 -4.441 8.580 1.00 2.15 O ATOM 544 NE2 GLN A 35 -13.922 -4.331 10.662 1.00 2.32 N ATOM 0 H GLN A 35 -10.271 -5.508 6.597 1.00 0.32 H new ATOM 0 HA GLN A 35 -11.139 -2.826 6.770 1.00 0.33 H new ATOM 0 HB2 GLN A 35 -12.085 -5.083 7.740 1.00 0.38 H new ATOM 0 HB3 GLN A 35 -11.039 -4.738 9.103 1.00 0.38 H new ATOM 0 HG2 GLN A 35 -12.214 -2.775 9.679 1.00 1.12 H new ATOM 0 HG3 GLN A 35 -12.948 -2.630 8.094 1.00 1.12 H new ATOM 0 HE21 GLN A 35 -13.163 -4.020 11.269 1.00 2.32 H new ATOM 0 HE22 GLN A 35 -14.721 -4.827 11.057 1.00 2.32 H new ATOM 553 N GLN A 36 -8.529 -3.663 8.595 1.00 0.33 N ATOM 554 CA GLN A 36 -7.422 -3.130 9.381 1.00 0.38 C ATOM 555 C GLN A 36 -6.512 -2.278 8.511 1.00 0.37 C ATOM 556 O GLN A 36 -5.876 -1.346 8.997 1.00 0.46 O ATOM 557 CB GLN A 36 -6.625 -4.269 10.022 1.00 0.45 C ATOM 558 CG GLN A 36 -7.497 -5.308 10.709 1.00 1.54 C ATOM 559 CD GLN A 36 -6.690 -6.447 11.300 1.00 2.38 C ATOM 560 OE1 GLN A 36 -6.913 -7.655 10.792 1.00 3.29 O flip ATOM 561 NE2 GLN A 36 -5.876 -6.246 12.202 1.00 2.41 N flip ATOM 0 H GLN A 36 -8.472 -4.665 8.414 1.00 0.33 H new ATOM 0 HA GLN A 36 -7.833 -2.503 10.172 1.00 0.38 H new ATOM 0 HB2 GLN A 36 -6.026 -4.759 9.255 1.00 0.45 H new ATOM 0 HB3 GLN A 36 -5.930 -3.851 10.750 1.00 0.45 H new ATOM 0 HG2 GLN A 36 -8.074 -4.828 11.499 1.00 1.54 H new ATOM 0 HG3 GLN A 36 -8.212 -5.709 9.991 1.00 1.54 H new ATOM 0 HE21 GLN A 36 -5.737 -5.302 12.562 1.00 2.41 H new ATOM 0 HE22 GLN A 36 -5.341 -7.024 12.589 1.00 2.41 H new ATOM 570 N LEU A 37 -6.454 -2.603 7.225 1.00 0.37 N ATOM 571 CA LEU A 37 -5.633 -1.849 6.288 1.00 0.40 C ATOM 572 C LEU A 37 -6.161 -0.427 6.170 1.00 0.38 C ATOM 573 O LEU A 37 -5.407 0.542 6.260 1.00 0.42 O ATOM 574 CB LEU A 37 -5.631 -2.523 4.914 1.00 0.43 C ATOM 575 CG LEU A 37 -4.475 -3.495 4.670 1.00 0.46 C ATOM 576 CD1 LEU A 37 -4.836 -4.491 3.580 1.00 0.49 C ATOM 577 CD2 LEU A 37 -3.210 -2.736 4.300 1.00 0.65 C ATOM 0 H LEU A 37 -6.965 -3.382 6.809 1.00 0.37 H new ATOM 0 HA LEU A 37 -4.609 -1.822 6.662 1.00 0.40 H new ATOM 0 HB2 LEU A 37 -6.570 -3.061 4.789 1.00 0.43 H new ATOM 0 HB3 LEU A 37 -5.603 -1.749 4.147 1.00 0.43 H new ATOM 0 HG LEU A 37 -4.289 -4.046 5.592 1.00 0.46 H new ATOM 0 HD11 LEU A 37 -4.002 -5.174 3.420 1.00 0.49 H new ATOM 0 HD12 LEU A 37 -5.716 -5.058 3.882 1.00 0.49 H new ATOM 0 HD13 LEU A 37 -5.049 -3.956 2.654 1.00 0.49 H new ATOM 0 HD21 LEU A 37 -2.398 -3.443 4.130 1.00 0.65 H new ATOM 0 HD22 LEU A 37 -3.384 -2.159 3.392 1.00 0.65 H new ATOM 0 HD23 LEU A 37 -2.940 -2.062 5.112 1.00 0.65 H new ATOM 589 N ALA A 38 -7.468 -0.316 5.955 1.00 0.36 N ATOM 590 CA ALA A 38 -8.125 0.978 5.840 1.00 0.37 C ATOM 591 C ALA A 38 -7.807 1.864 7.042 1.00 0.36 C ATOM 592 O ALA A 38 -7.171 2.909 6.907 1.00 0.41 O ATOM 593 CB ALA A 38 -9.628 0.792 5.703 1.00 0.39 C ATOM 0 H ALA A 38 -8.096 -1.114 5.857 1.00 0.36 H new ATOM 0 HA ALA A 38 -7.746 1.474 4.946 1.00 0.37 H new ATOM 0 HB1 ALA A 38 -10.109 1.766 5.618 1.00 0.39 H new ATOM 0 HB2 ALA A 38 -9.842 0.203 4.811 1.00 0.39 H new ATOM 0 HB3 ALA A 38 -10.012 0.273 6.582 1.00 0.39 H new ATOM 599 N THR A 39 -8.256 1.433 8.217 1.00 0.33 N ATOM 600 CA THR A 39 -8.031 2.182 9.448 1.00 0.36 C ATOM 601 C THR A 39 -6.543 2.344 9.746 1.00 0.37 C ATOM 602 O THR A 39 -6.145 3.279 10.442 1.00 0.40 O ATOM 603 CB THR A 39 -8.714 1.510 10.650 1.00 0.39 C ATOM 604 OG1 THR A 39 -9.876 0.792 10.218 1.00 0.36 O ATOM 605 CG2 THR A 39 -9.108 2.543 11.695 1.00 0.51 C ATOM 0 H THR A 39 -8.779 0.566 8.342 1.00 0.33 H new ATOM 0 HA THR A 39 -8.470 3.167 9.293 1.00 0.36 H new ATOM 0 HB THR A 39 -8.006 0.814 11.099 1.00 0.39 H new ATOM 0 HG1 THR A 39 -10.303 0.366 10.990 1.00 0.36 H new ATOM 0 HG21 THR A 39 -9.590 2.044 12.536 1.00 0.51 H new ATOM 0 HG22 THR A 39 -8.217 3.065 12.044 1.00 0.51 H new ATOM 0 HG23 THR A 39 -9.800 3.261 11.254 1.00 0.51 H new ATOM 613 N ALA A 40 -5.726 1.426 9.231 1.00 0.38 N ATOM 614 CA ALA A 40 -4.280 1.495 9.445 1.00 0.43 C ATOM 615 C ALA A 40 -3.741 2.867 9.053 1.00 0.42 C ATOM 616 O ALA A 40 -2.782 3.361 9.646 1.00 0.47 O ATOM 617 CB ALA A 40 -3.567 0.405 8.658 1.00 0.47 C ATOM 0 H ALA A 40 -6.036 0.634 8.668 1.00 0.38 H new ATOM 0 HA ALA A 40 -4.088 1.338 10.506 1.00 0.43 H new ATOM 0 HB1 ALA A 40 -2.493 0.474 8.831 1.00 0.47 H new ATOM 0 HB2 ALA A 40 -3.925 -0.572 8.983 1.00 0.47 H new ATOM 0 HB3 ALA A 40 -3.772 0.531 7.595 1.00 0.47 H new ATOM 623 N VAL A 41 -4.367 3.478 8.051 1.00 0.38 N ATOM 624 CA VAL A 41 -3.966 4.802 7.589 1.00 0.40 C ATOM 625 C VAL A 41 -4.965 5.851 8.063 1.00 0.41 C ATOM 626 O VAL A 41 -4.753 7.052 7.893 1.00 0.47 O ATOM 627 CB VAL A 41 -3.853 4.871 6.051 1.00 0.42 C ATOM 628 CG1 VAL A 41 -2.401 4.749 5.618 1.00 0.50 C ATOM 629 CG2 VAL A 41 -4.703 3.795 5.393 1.00 0.45 C ATOM 0 H VAL A 41 -5.155 3.076 7.543 1.00 0.38 H new ATOM 0 HA VAL A 41 -2.982 5.003 8.012 1.00 0.40 H new ATOM 0 HB VAL A 41 -4.230 5.841 5.726 1.00 0.42 H new ATOM 0 HG11 VAL A 41 -2.340 4.800 4.531 1.00 0.50 H new ATOM 0 HG12 VAL A 41 -1.822 5.564 6.052 1.00 0.50 H new ATOM 0 HG13 VAL A 41 -1.998 3.796 5.960 1.00 0.50 H new ATOM 0 HG21 VAL A 41 -4.605 3.866 4.310 1.00 0.45 H new ATOM 0 HG22 VAL A 41 -4.367 2.812 5.724 1.00 0.45 H new ATOM 0 HG23 VAL A 41 -5.747 3.934 5.673 1.00 0.45 H new ATOM 639 N LYS A 42 -6.058 5.376 8.660 1.00 0.38 N ATOM 640 CA LYS A 42 -7.108 6.249 9.179 1.00 0.41 C ATOM 641 C LYS A 42 -7.725 7.101 8.075 1.00 0.43 C ATOM 642 O LYS A 42 -7.181 8.140 7.699 1.00 0.53 O ATOM 643 CB LYS A 42 -6.555 7.149 10.288 1.00 0.51 C ATOM 644 CG LYS A 42 -7.608 8.036 10.935 1.00 0.77 C ATOM 645 CD LYS A 42 -8.563 7.230 11.801 1.00 1.05 C ATOM 646 CE LYS A 42 -9.904 7.028 11.113 1.00 1.32 C ATOM 647 NZ LYS A 42 -10.513 5.714 11.460 1.00 2.14 N ATOM 0 H LYS A 42 -6.239 4.381 8.796 1.00 0.38 H new ATOM 0 HA LYS A 42 -7.891 5.613 9.591 1.00 0.41 H new ATOM 0 HB2 LYS A 42 -6.096 6.525 11.055 1.00 0.51 H new ATOM 0 HB3 LYS A 42 -5.767 7.778 9.875 1.00 0.51 H new ATOM 0 HG2 LYS A 42 -7.120 8.798 11.543 1.00 0.77 H new ATOM 0 HG3 LYS A 42 -8.170 8.558 10.161 1.00 0.77 H new ATOM 0 HD2 LYS A 42 -8.120 6.260 12.028 1.00 1.05 H new ATOM 0 HD3 LYS A 42 -8.714 7.742 12.751 1.00 1.05 H new ATOM 0 HE2 LYS A 42 -10.584 7.830 11.400 1.00 1.32 H new ATOM 0 HE3 LYS A 42 -9.772 7.093 10.033 1.00 1.32 H new ATOM 0 HZ1 LYS A 42 -10.616 5.141 10.598 1.00 2.14 H new ATOM 0 HZ2 LYS A 42 -9.901 5.216 12.137 1.00 2.14 H new ATOM 0 HZ3 LYS A 42 -11.449 5.867 11.887 1.00 2.14 H new ATOM 661 N LEU A 43 -8.868 6.653 7.559 1.00 0.41 N ATOM 662 CA LEU A 43 -9.569 7.387 6.509 1.00 0.49 C ATOM 663 C LEU A 43 -11.016 7.647 6.909 1.00 0.49 C ATOM 664 O LEU A 43 -11.407 7.401 8.051 1.00 0.52 O ATOM 665 CB LEU A 43 -9.527 6.627 5.178 1.00 0.56 C ATOM 666 CG LEU A 43 -8.516 5.486 5.099 1.00 0.63 C ATOM 667 CD1 LEU A 43 -9.232 4.146 5.048 1.00 0.78 C ATOM 668 CD2 LEU A 43 -7.616 5.657 3.886 1.00 1.03 C ATOM 0 H LEU A 43 -9.326 5.789 7.850 1.00 0.41 H new ATOM 0 HA LEU A 43 -9.059 8.341 6.378 1.00 0.49 H new ATOM 0 HB2 LEU A 43 -10.520 6.223 4.980 1.00 0.56 H new ATOM 0 HB3 LEU A 43 -9.308 7.338 4.381 1.00 0.56 H new ATOM 0 HG LEU A 43 -7.895 5.511 5.994 1.00 0.63 H new ATOM 0 HD11 LEU A 43 -8.497 3.343 4.992 1.00 0.78 H new ATOM 0 HD12 LEU A 43 -9.837 4.022 5.946 1.00 0.78 H new ATOM 0 HD13 LEU A 43 -9.876 4.111 4.169 1.00 0.78 H new ATOM 0 HD21 LEU A 43 -6.901 4.835 3.845 1.00 1.03 H new ATOM 0 HD22 LEU A 43 -8.222 5.657 2.980 1.00 1.03 H new ATOM 0 HD23 LEU A 43 -7.078 6.602 3.962 1.00 1.03 H new ATOM 680 N TYR A 44 -11.807 8.146 5.966 1.00 0.50 N ATOM 681 CA TYR A 44 -13.212 8.441 6.226 1.00 0.53 C ATOM 682 C TYR A 44 -14.018 7.153 6.398 1.00 0.48 C ATOM 683 O TYR A 44 -13.958 6.262 5.550 1.00 0.48 O ATOM 684 CB TYR A 44 -13.800 9.273 5.083 1.00 0.60 C ATOM 685 CG TYR A 44 -13.496 10.750 5.193 1.00 0.74 C ATOM 686 CD1 TYR A 44 -12.238 11.246 4.876 1.00 0.91 C ATOM 687 CD2 TYR A 44 -14.470 11.648 5.611 1.00 0.94 C ATOM 688 CE1 TYR A 44 -11.959 12.596 4.974 1.00 1.10 C ATOM 689 CE2 TYR A 44 -14.198 12.999 5.711 1.00 1.14 C ATOM 690 CZ TYR A 44 -12.935 13.466 5.395 1.00 1.16 C ATOM 691 OH TYR A 44 -12.667 14.812 5.490 1.00 1.41 O ATOM 0 H TYR A 44 -11.500 8.355 5.016 1.00 0.50 H new ATOM 0 HA TYR A 44 -13.271 9.013 7.152 1.00 0.53 H new ATOM 0 HB2 TYR A 44 -13.411 8.900 4.135 1.00 0.60 H new ATOM 0 HB3 TYR A 44 -14.881 9.133 5.061 1.00 0.60 H new ATOM 0 HD1 TYR A 44 -11.466 10.566 4.548 1.00 0.91 H new ATOM 0 HD2 TYR A 44 -15.456 11.284 5.862 1.00 0.94 H new ATOM 0 HE1 TYR A 44 -10.977 12.966 4.720 1.00 1.10 H new ATOM 0 HE2 TYR A 44 -14.966 13.686 6.034 1.00 1.14 H new ATOM 0 HH TYR A 44 -13.467 15.284 5.802 1.00 1.41 H new ATOM 701 N PRO A 45 -14.784 7.032 7.501 1.00 0.62 N ATOM 702 CA PRO A 45 -15.600 5.841 7.764 1.00 0.65 C ATOM 703 C PRO A 45 -16.639 5.604 6.673 1.00 0.65 C ATOM 704 O PRO A 45 -17.134 4.489 6.505 1.00 0.70 O ATOM 705 CB PRO A 45 -16.290 6.156 9.098 1.00 0.86 C ATOM 706 CG PRO A 45 -15.468 7.233 9.717 1.00 1.32 C ATOM 707 CD PRO A 45 -14.915 8.033 8.574 1.00 0.87 C ATOM 0 HA PRO A 45 -14.995 4.935 7.791 1.00 0.65 H new ATOM 0 HB2 PRO A 45 -17.317 6.485 8.942 1.00 0.86 H new ATOM 0 HB3 PRO A 45 -16.331 5.275 9.738 1.00 0.86 H new ATOM 0 HG2 PRO A 45 -16.073 7.857 10.375 1.00 1.32 H new ATOM 0 HG3 PRO A 45 -14.666 6.813 10.324 1.00 1.32 H new ATOM 0 HD2 PRO A 45 -15.584 8.845 8.289 1.00 0.87 H new ATOM 0 HD3 PRO A 45 -13.955 8.484 8.824 1.00 0.87 H new ATOM 715 N ASP A 46 -16.963 6.661 5.934 1.00 0.67 N ATOM 716 CA ASP A 46 -17.945 6.573 4.858 1.00 0.74 C ATOM 717 C ASP A 46 -17.309 6.039 3.579 1.00 0.69 C ATOM 718 O ASP A 46 -17.987 5.446 2.740 1.00 0.76 O ATOM 719 CB ASP A 46 -18.571 7.943 4.596 1.00 0.89 C ATOM 720 CG ASP A 46 -19.992 7.840 4.078 1.00 1.26 C ATOM 721 OD1 ASP A 46 -20.226 7.051 3.138 1.00 2.01 O ATOM 722 OD2 ASP A 46 -20.872 8.549 4.612 1.00 1.77 O ATOM 0 H ASP A 46 -16.559 7.589 6.061 1.00 0.67 H new ATOM 0 HA ASP A 46 -18.725 5.878 5.171 1.00 0.74 H new ATOM 0 HB2 ASP A 46 -18.565 8.525 5.518 1.00 0.89 H new ATOM 0 HB3 ASP A 46 -17.962 8.485 3.873 1.00 0.89 H new ATOM 727 N GLN A 47 -16.005 6.254 3.433 1.00 0.63 N ATOM 728 CA GLN A 47 -15.286 5.788 2.254 1.00 0.68 C ATOM 729 C GLN A 47 -15.020 4.288 2.349 1.00 0.61 C ATOM 730 O GLN A 47 -14.922 3.598 1.333 1.00 0.65 O ATOM 731 CB GLN A 47 -13.977 6.569 2.080 1.00 0.75 C ATOM 732 CG GLN A 47 -12.752 5.864 2.635 1.00 0.78 C ATOM 733 CD GLN A 47 -11.454 6.449 2.116 1.00 1.21 C ATOM 734 OE1 GLN A 47 -11.318 7.664 1.978 1.00 1.94 O ATOM 735 NE2 GLN A 47 -10.490 5.583 1.824 1.00 1.56 N ATOM 0 H GLN A 47 -15.427 6.746 4.114 1.00 0.63 H new ATOM 0 HA GLN A 47 -15.906 5.967 1.375 1.00 0.68 H new ATOM 0 HB2 GLN A 47 -13.821 6.763 1.019 1.00 0.75 H new ATOM 0 HB3 GLN A 47 -14.077 7.538 2.569 1.00 0.75 H new ATOM 0 HG2 GLN A 47 -12.764 5.926 3.723 1.00 0.78 H new ATOM 0 HG3 GLN A 47 -12.798 4.806 2.376 1.00 0.78 H new ATOM 0 HE21 GLN A 47 -10.646 4.583 1.954 1.00 1.56 H new ATOM 0 HE22 GLN A 47 -9.594 5.918 1.470 1.00 1.56 H new ATOM 744 N VAL A 48 -14.903 3.791 3.577 1.00 0.57 N ATOM 745 CA VAL A 48 -14.657 2.373 3.809 1.00 0.57 C ATOM 746 C VAL A 48 -15.840 1.535 3.336 1.00 0.55 C ATOM 747 O VAL A 48 -15.672 0.405 2.876 1.00 0.51 O ATOM 748 CB VAL A 48 -14.399 2.080 5.299 1.00 0.61 C ATOM 749 CG1 VAL A 48 -13.816 0.688 5.478 1.00 0.88 C ATOM 750 CG2 VAL A 48 -13.480 3.132 5.902 1.00 0.75 C ATOM 0 H VAL A 48 -14.975 4.351 4.427 1.00 0.57 H new ATOM 0 HA VAL A 48 -13.767 2.106 3.239 1.00 0.57 H new ATOM 0 HB VAL A 48 -15.352 2.120 5.826 1.00 0.61 H new ATOM 0 HG11 VAL A 48 -13.641 0.500 6.537 1.00 0.88 H new ATOM 0 HG12 VAL A 48 -14.515 -0.052 5.089 1.00 0.88 H new ATOM 0 HG13 VAL A 48 -12.873 0.616 4.936 1.00 0.88 H new ATOM 0 HG21 VAL A 48 -13.310 2.907 6.955 1.00 0.75 H new ATOM 0 HG22 VAL A 48 -12.527 3.130 5.372 1.00 0.75 H new ATOM 0 HG23 VAL A 48 -13.943 4.115 5.811 1.00 0.75 H new ATOM 760 N GLU A 49 -17.037 2.102 3.454 1.00 0.60 N ATOM 761 CA GLU A 49 -18.258 1.417 3.044 1.00 0.63 C ATOM 762 C GLU A 49 -18.226 1.081 1.557 1.00 0.57 C ATOM 763 O GLU A 49 -18.828 0.101 1.120 1.00 0.57 O ATOM 764 CB GLU A 49 -19.479 2.284 3.358 1.00 0.73 C ATOM 765 CG GLU A 49 -20.615 1.518 4.014 1.00 0.87 C ATOM 766 CD GLU A 49 -21.804 2.401 4.338 1.00 1.55 C ATOM 767 OE1 GLU A 49 -22.282 3.110 3.427 1.00 1.73 O ATOM 768 OE2 GLU A 49 -22.258 2.383 5.501 1.00 2.44 O ATOM 0 H GLU A 49 -17.187 3.038 3.832 1.00 0.60 H new ATOM 0 HA GLU A 49 -18.327 0.484 3.603 1.00 0.63 H new ATOM 0 HB2 GLU A 49 -19.176 3.100 4.014 1.00 0.73 H new ATOM 0 HB3 GLU A 49 -19.842 2.735 2.434 1.00 0.73 H new ATOM 0 HG2 GLU A 49 -20.935 0.713 3.352 1.00 0.87 H new ATOM 0 HG3 GLU A 49 -20.253 1.052 4.931 1.00 0.87 H new ATOM 775 N GLN A 50 -17.522 1.903 0.784 1.00 0.56 N ATOM 776 CA GLN A 50 -17.412 1.695 -0.656 1.00 0.55 C ATOM 777 C GLN A 50 -16.794 0.336 -0.966 1.00 0.48 C ATOM 778 O GLN A 50 -17.163 -0.318 -1.941 1.00 0.56 O ATOM 779 CB GLN A 50 -16.569 2.805 -1.288 1.00 0.59 C ATOM 780 CG GLN A 50 -16.774 2.948 -2.787 1.00 0.91 C ATOM 781 CD GLN A 50 -15.728 3.834 -3.434 1.00 1.33 C ATOM 782 OE1 GLN A 50 -15.235 3.540 -4.524 1.00 2.12 O ATOM 783 NE2 GLN A 50 -15.381 4.927 -2.764 1.00 1.46 N ATOM 0 H GLN A 50 -17.019 2.720 1.131 1.00 0.56 H new ATOM 0 HA GLN A 50 -18.416 1.722 -1.079 1.00 0.55 H new ATOM 0 HB2 GLN A 50 -16.810 3.752 -0.805 1.00 0.59 H new ATOM 0 HB3 GLN A 50 -15.516 2.606 -1.091 1.00 0.59 H new ATOM 0 HG2 GLN A 50 -16.747 1.962 -3.250 1.00 0.91 H new ATOM 0 HG3 GLN A 50 -17.764 3.362 -2.977 1.00 0.91 H new ATOM 0 HE21 GLN A 50 -15.815 5.133 -1.864 1.00 1.46 H new ATOM 0 HE22 GLN A 50 -14.681 5.561 -3.150 1.00 1.46 H new ATOM 792 N ILE A 51 -15.850 -0.082 -0.128 1.00 0.40 N ATOM 793 CA ILE A 51 -15.176 -1.362 -0.310 1.00 0.38 C ATOM 794 C ILE A 51 -16.080 -2.521 0.102 1.00 0.41 C ATOM 795 O ILE A 51 -16.063 -3.584 -0.519 1.00 0.47 O ATOM 796 CB ILE A 51 -13.867 -1.429 0.502 1.00 0.35 C ATOM 797 CG1 ILE A 51 -13.020 -0.179 0.250 1.00 0.39 C ATOM 798 CG2 ILE A 51 -13.085 -2.685 0.148 1.00 0.38 C ATOM 799 CD1 ILE A 51 -12.099 0.169 1.399 1.00 0.42 C ATOM 0 H ILE A 51 -15.535 0.448 0.684 1.00 0.40 H new ATOM 0 HA ILE A 51 -14.939 -1.449 -1.371 1.00 0.38 H new ATOM 0 HB ILE A 51 -14.118 -1.468 1.562 1.00 0.35 H new ATOM 0 HG12 ILE A 51 -12.424 -0.329 -0.650 1.00 0.39 H new ATOM 0 HG13 ILE A 51 -13.682 0.665 0.057 1.00 0.39 H new ATOM 0 HG21 ILE A 51 -12.164 -2.716 0.730 1.00 0.38 H new ATOM 0 HG22 ILE A 51 -13.688 -3.565 0.374 1.00 0.38 H new ATOM 0 HG23 ILE A 51 -12.842 -2.675 -0.915 1.00 0.38 H new ATOM 0 HD11 ILE A 51 -11.530 1.065 1.151 1.00 0.42 H new ATOM 0 HD12 ILE A 51 -12.690 0.352 2.297 1.00 0.42 H new ATOM 0 HD13 ILE A 51 -11.413 -0.659 1.579 1.00 0.42 H new ATOM 811 N SER A 52 -16.862 -2.307 1.156 1.00 0.43 N ATOM 812 CA SER A 52 -17.777 -3.330 1.655 1.00 0.50 C ATOM 813 C SER A 52 -18.712 -3.820 0.551 1.00 0.52 C ATOM 814 O SER A 52 -18.802 -5.018 0.287 1.00 0.59 O ATOM 815 CB SER A 52 -18.596 -2.784 2.825 1.00 0.57 C ATOM 816 OG SER A 52 -19.196 -3.835 3.563 1.00 1.42 O ATOM 0 H SER A 52 -16.881 -1.433 1.682 1.00 0.43 H new ATOM 0 HA SER A 52 -17.179 -4.175 1.998 1.00 0.50 H new ATOM 0 HB2 SER A 52 -17.953 -2.197 3.480 1.00 0.57 H new ATOM 0 HB3 SER A 52 -19.368 -2.112 2.450 1.00 0.57 H new ATOM 0 HG SER A 52 -19.712 -3.459 4.306 1.00 1.42 H new ATOM 822 N SER A 53 -19.407 -2.882 -0.086 1.00 0.54 N ATOM 823 CA SER A 53 -20.340 -3.212 -1.160 1.00 0.60 C ATOM 824 C SER A 53 -19.637 -3.947 -2.298 1.00 0.63 C ATOM 825 O SER A 53 -20.122 -4.973 -2.780 1.00 0.70 O ATOM 826 CB SER A 53 -21.004 -1.941 -1.693 1.00 0.68 C ATOM 827 OG SER A 53 -21.776 -2.215 -2.850 1.00 0.93 O ATOM 0 H SER A 53 -19.342 -1.886 0.123 1.00 0.54 H new ATOM 0 HA SER A 53 -21.104 -3.872 -0.748 1.00 0.60 H new ATOM 0 HB2 SER A 53 -21.641 -1.509 -0.921 1.00 0.68 H new ATOM 0 HB3 SER A 53 -20.241 -1.200 -1.929 1.00 0.68 H new ATOM 0 HG SER A 53 -22.191 -1.387 -3.170 1.00 0.93 H new ATOM 833 N GLN A 54 -18.497 -3.415 -2.727 1.00 0.67 N ATOM 834 CA GLN A 54 -17.728 -4.018 -3.810 1.00 0.80 C ATOM 835 C GLN A 54 -17.281 -5.431 -3.448 1.00 0.81 C ATOM 836 O GLN A 54 -17.136 -6.290 -4.318 1.00 0.97 O ATOM 837 CB GLN A 54 -16.508 -3.157 -4.138 1.00 0.94 C ATOM 838 CG GLN A 54 -16.845 -1.881 -4.893 1.00 1.35 C ATOM 839 CD GLN A 54 -17.207 -2.141 -6.342 1.00 1.75 C ATOM 840 OE1 GLN A 54 -16.401 -2.951 -7.018 1.00 2.48 O flip ATOM 841 NE2 GLN A 54 -18.200 -1.618 -6.848 1.00 2.07 N flip ATOM 0 H GLN A 54 -18.085 -2.566 -2.340 1.00 0.67 H new ATOM 0 HA GLN A 54 -18.374 -4.076 -4.686 1.00 0.80 H new ATOM 0 HB2 GLN A 54 -15.999 -2.896 -3.210 1.00 0.94 H new ATOM 0 HB3 GLN A 54 -15.808 -3.745 -4.731 1.00 0.94 H new ATOM 0 HG2 GLN A 54 -17.677 -1.379 -4.399 1.00 1.35 H new ATOM 0 HG3 GLN A 54 -15.993 -1.202 -4.851 1.00 1.35 H new ATOM 0 HE21 GLN A 54 -18.792 -1.002 -6.291 1.00 2.07 H new ATOM 0 HE22 GLN A 54 -18.431 -1.801 -7.824 1.00 2.07 H new ATOM 850 N LYS A 55 -17.063 -5.662 -2.158 1.00 0.68 N ATOM 851 CA LYS A 55 -16.626 -6.967 -1.673 1.00 0.73 C ATOM 852 C LYS A 55 -17.648 -8.048 -2.008 1.00 0.86 C ATOM 853 O LYS A 55 -17.286 -9.187 -2.301 1.00 1.12 O ATOM 854 CB LYS A 55 -16.396 -6.918 -0.163 1.00 0.65 C ATOM 855 CG LYS A 55 -15.655 -8.129 0.380 1.00 0.74 C ATOM 856 CD LYS A 55 -14.961 -7.812 1.695 1.00 0.76 C ATOM 857 CE LYS A 55 -13.585 -8.455 1.767 1.00 1.36 C ATOM 858 NZ LYS A 55 -13.569 -9.633 2.679 1.00 1.77 N ATOM 0 H LYS A 55 -17.182 -4.961 -1.427 1.00 0.68 H new ATOM 0 HA LYS A 55 -15.689 -7.216 -2.172 1.00 0.73 H new ATOM 0 HB2 LYS A 55 -15.832 -6.018 0.081 1.00 0.65 H new ATOM 0 HB3 LYS A 55 -17.359 -6.836 0.340 1.00 0.65 H new ATOM 0 HG2 LYS A 55 -16.356 -8.951 0.526 1.00 0.74 H new ATOM 0 HG3 LYS A 55 -14.918 -8.464 -0.350 1.00 0.74 H new ATOM 0 HD2 LYS A 55 -14.865 -6.732 1.806 1.00 0.76 H new ATOM 0 HD3 LYS A 55 -15.573 -8.165 2.525 1.00 0.76 H new ATOM 0 HE2 LYS A 55 -13.276 -8.765 0.769 1.00 1.36 H new ATOM 0 HE3 LYS A 55 -12.858 -7.719 2.111 1.00 1.36 H new ATOM 0 HZ1 LYS A 55 -12.613 -10.043 2.700 1.00 1.77 H new ATOM 0 HZ2 LYS A 55 -13.839 -9.333 3.638 1.00 1.77 H new ATOM 0 HZ3 LYS A 55 -14.244 -10.346 2.337 1.00 1.77 H new ATOM 872 N GLN A 56 -18.926 -7.682 -1.964 1.00 0.79 N ATOM 873 CA GLN A 56 -20.002 -8.621 -2.258 1.00 0.97 C ATOM 874 C GLN A 56 -19.885 -9.164 -3.680 1.00 1.12 C ATOM 875 O GLN A 56 -20.460 -10.203 -4.007 1.00 1.37 O ATOM 876 CB GLN A 56 -21.362 -7.946 -2.066 1.00 0.96 C ATOM 877 CG GLN A 56 -21.560 -7.366 -0.675 1.00 1.58 C ATOM 878 CD GLN A 56 -23.006 -7.007 -0.392 1.00 2.14 C ATOM 879 OE1 GLN A 56 -23.705 -7.720 0.328 1.00 2.41 O ATOM 880 NE2 GLN A 56 -23.461 -5.897 -0.958 1.00 3.02 N ATOM 0 H GLN A 56 -19.241 -6.741 -1.727 1.00 0.79 H new ATOM 0 HA GLN A 56 -19.917 -9.458 -1.565 1.00 0.97 H new ATOM 0 HB2 GLN A 56 -21.470 -7.149 -2.802 1.00 0.96 H new ATOM 0 HB3 GLN A 56 -22.150 -8.672 -2.264 1.00 0.96 H new ATOM 0 HG2 GLN A 56 -21.217 -8.087 0.067 1.00 1.58 H new ATOM 0 HG3 GLN A 56 -20.941 -6.476 -0.565 1.00 1.58 H new ATOM 0 HE21 GLN A 56 -22.846 -5.336 -1.548 1.00 3.02 H new ATOM 0 HE22 GLN A 56 -24.426 -5.604 -0.803 1.00 3.02 H new ATOM 944 N SER A 60 -12.103 -8.198 -4.142 1.00 0.87 N ATOM 945 CA SER A 60 -10.871 -7.434 -4.306 1.00 0.54 C ATOM 946 C SER A 60 -10.873 -6.197 -3.410 1.00 0.42 C ATOM 947 O SER A 60 -10.733 -5.071 -3.887 1.00 0.40 O ATOM 948 CB SER A 60 -10.696 -7.022 -5.769 1.00 0.77 C ATOM 949 OG SER A 60 -11.881 -6.432 -6.278 1.00 1.51 O ATOM 0 HA SER A 60 -10.035 -8.069 -4.012 1.00 0.54 H new ATOM 0 HB2 SER A 60 -9.869 -6.317 -5.855 1.00 0.77 H new ATOM 0 HB3 SER A 60 -10.435 -7.895 -6.367 1.00 0.77 H new ATOM 0 HG SER A 60 -12.662 -6.871 -5.881 1.00 1.51 H new ATOM 955 N ALA A 61 -11.034 -6.419 -2.110 1.00 0.38 N ATOM 956 CA ALA A 61 -11.059 -5.326 -1.143 1.00 0.33 C ATOM 957 C ALA A 61 -9.739 -4.561 -1.131 1.00 0.29 C ATOM 958 O ALA A 61 -9.726 -3.330 -1.083 1.00 0.27 O ATOM 959 CB ALA A 61 -11.371 -5.861 0.245 1.00 0.39 C ATOM 0 H ALA A 61 -11.149 -7.346 -1.701 1.00 0.38 H new ATOM 0 HA ALA A 61 -11.844 -4.631 -1.443 1.00 0.33 H new ATOM 0 HB1 ALA A 61 -11.387 -5.036 0.958 1.00 0.39 H new ATOM 0 HB2 ALA A 61 -12.344 -6.351 0.236 1.00 0.39 H new ATOM 0 HB3 ALA A 61 -10.606 -6.579 0.539 1.00 0.39 H new ATOM 965 N SER A 62 -8.632 -5.295 -1.173 1.00 0.33 N ATOM 966 CA SER A 62 -7.307 -4.687 -1.162 1.00 0.34 C ATOM 967 C SER A 62 -7.082 -3.849 -2.416 1.00 0.31 C ATOM 968 O SER A 62 -6.503 -2.765 -2.352 1.00 0.31 O ATOM 969 CB SER A 62 -6.229 -5.765 -1.051 1.00 0.42 C ATOM 970 OG SER A 62 -6.160 -6.282 0.267 1.00 0.66 O ATOM 0 H SER A 62 -8.627 -6.314 -1.215 1.00 0.33 H new ATOM 0 HA SER A 62 -7.243 -4.031 -0.294 1.00 0.34 H new ATOM 0 HB2 SER A 62 -6.444 -6.572 -1.751 1.00 0.42 H new ATOM 0 HB3 SER A 62 -5.262 -5.348 -1.333 1.00 0.42 H new ATOM 0 HG SER A 62 -5.465 -6.971 0.312 1.00 0.66 H new ATOM 976 N ASN A 63 -7.538 -4.361 -3.555 1.00 0.32 N ATOM 977 CA ASN A 63 -7.390 -3.655 -4.822 1.00 0.32 C ATOM 978 C ASN A 63 -8.103 -2.308 -4.778 1.00 0.31 C ATOM 979 O ASN A 63 -7.565 -1.294 -5.223 1.00 0.33 O ATOM 980 CB ASN A 63 -7.932 -4.499 -5.972 1.00 0.35 C ATOM 981 CG ASN A 63 -6.985 -4.541 -7.156 1.00 0.92 C ATOM 982 OD1 ASN A 63 -6.110 -3.687 -7.297 1.00 1.40 O ATOM 983 ND2 ASN A 63 -7.157 -5.538 -8.016 1.00 1.79 N ATOM 0 H ASN A 63 -8.012 -5.261 -3.626 1.00 0.32 H new ATOM 0 HA ASN A 63 -6.327 -3.478 -4.988 1.00 0.32 H new ATOM 0 HB2 ASN A 63 -8.114 -5.514 -5.620 1.00 0.35 H new ATOM 0 HB3 ASN A 63 -8.893 -4.096 -6.293 1.00 0.35 H new ATOM 0 HD21 ASN A 63 -6.551 -5.618 -8.832 1.00 1.79 H new ATOM 0 HD22 ASN A 63 -7.895 -6.224 -7.860 1.00 1.79 H new ATOM 990 N GLU A 64 -9.320 -2.308 -4.241 1.00 0.31 N ATOM 991 CA GLU A 64 -10.104 -1.083 -4.131 1.00 0.33 C ATOM 992 C GLU A 64 -9.435 -0.106 -3.171 1.00 0.31 C ATOM 993 O GLU A 64 -9.356 1.092 -3.445 1.00 0.34 O ATOM 994 CB GLU A 64 -11.522 -1.398 -3.652 1.00 0.37 C ATOM 995 CG GLU A 64 -12.610 -0.811 -4.537 1.00 0.87 C ATOM 996 CD GLU A 64 -12.557 -1.341 -5.957 1.00 1.10 C ATOM 997 OE1 GLU A 64 -12.147 -2.506 -6.141 1.00 1.72 O ATOM 998 OE2 GLU A 64 -12.928 -0.592 -6.885 1.00 1.66 O ATOM 0 H GLU A 64 -9.783 -3.140 -3.876 1.00 0.31 H new ATOM 0 HA GLU A 64 -10.160 -0.623 -5.117 1.00 0.33 H new ATOM 0 HB2 GLU A 64 -11.648 -2.480 -3.605 1.00 0.37 H new ATOM 0 HB3 GLU A 64 -11.646 -1.018 -2.638 1.00 0.37 H new ATOM 0 HG2 GLU A 64 -13.585 -1.036 -4.105 1.00 0.87 H new ATOM 0 HG3 GLU A 64 -12.512 0.274 -4.555 1.00 0.87 H new ATOM 1005 N PHE A 65 -8.958 -0.628 -2.045 1.00 0.29 N ATOM 1006 CA PHE A 65 -8.290 0.192 -1.041 1.00 0.29 C ATOM 1007 C PHE A 65 -7.090 0.915 -1.645 1.00 0.30 C ATOM 1008 O PHE A 65 -6.913 2.117 -1.448 1.00 0.33 O ATOM 1009 CB PHE A 65 -7.843 -0.676 0.141 1.00 0.30 C ATOM 1010 CG PHE A 65 -6.837 -0.010 1.040 1.00 0.31 C ATOM 1011 CD1 PHE A 65 -7.228 0.993 1.914 1.00 0.41 C ATOM 1012 CD2 PHE A 65 -5.504 -0.386 1.011 1.00 0.35 C ATOM 1013 CE1 PHE A 65 -6.307 1.607 2.741 1.00 0.50 C ATOM 1014 CE2 PHE A 65 -4.579 0.226 1.836 1.00 0.42 C ATOM 1015 CZ PHE A 65 -4.977 1.221 2.700 1.00 0.48 C ATOM 0 H PHE A 65 -9.022 -1.617 -1.805 1.00 0.29 H new ATOM 0 HA PHE A 65 -8.998 0.939 -0.683 1.00 0.29 H new ATOM 0 HB2 PHE A 65 -8.718 -0.948 0.731 1.00 0.30 H new ATOM 0 HB3 PHE A 65 -7.416 -1.603 -0.242 1.00 0.30 H new ATOM 0 HD1 PHE A 65 -8.264 1.298 1.949 1.00 0.41 H new ATOM 0 HD2 PHE A 65 -5.184 -1.166 0.336 1.00 0.35 H new ATOM 0 HE1 PHE A 65 -6.623 2.387 3.418 1.00 0.50 H new ATOM 0 HE2 PHE A 65 -3.543 -0.077 1.803 1.00 0.42 H new ATOM 0 HZ PHE A 65 -4.254 1.700 3.344 1.00 0.48 H new ATOM 1025 N LEU A 66 -6.269 0.171 -2.380 1.00 0.32 N ATOM 1026 CA LEU A 66 -5.084 0.741 -3.013 1.00 0.35 C ATOM 1027 C LEU A 66 -5.471 1.791 -4.050 1.00 0.37 C ATOM 1028 O LEU A 66 -4.771 2.785 -4.232 1.00 0.42 O ATOM 1029 CB LEU A 66 -4.250 -0.362 -3.670 1.00 0.39 C ATOM 1030 CG LEU A 66 -2.869 -0.595 -3.050 1.00 0.49 C ATOM 1031 CD1 LEU A 66 -2.001 0.646 -3.191 1.00 0.65 C ATOM 1032 CD2 LEU A 66 -3.000 -0.993 -1.587 1.00 0.61 C ATOM 0 H LEU A 66 -6.402 -0.826 -2.552 1.00 0.32 H new ATOM 0 HA LEU A 66 -4.487 1.225 -2.240 1.00 0.35 H new ATOM 0 HB2 LEU A 66 -4.812 -1.295 -3.626 1.00 0.39 H new ATOM 0 HB3 LEU A 66 -4.120 -0.118 -4.724 1.00 0.39 H new ATOM 0 HG LEU A 66 -2.387 -1.412 -3.586 1.00 0.49 H new ATOM 0 HD11 LEU A 66 -1.024 0.460 -2.744 1.00 0.65 H new ATOM 0 HD12 LEU A 66 -1.877 0.885 -4.247 1.00 0.65 H new ATOM 0 HD13 LEU A 66 -2.479 1.484 -2.683 1.00 0.65 H new ATOM 0 HD21 LEU A 66 -2.009 -1.154 -1.164 1.00 0.61 H new ATOM 0 HD22 LEU A 66 -3.504 -0.198 -1.037 1.00 0.61 H new ATOM 0 HD23 LEU A 66 -3.581 -1.912 -1.511 1.00 0.61 H new ATOM 1044 N ASN A 67 -6.587 1.555 -4.730 1.00 0.37 N ATOM 1045 CA ASN A 67 -7.074 2.474 -5.754 1.00 0.42 C ATOM 1046 C ASN A 67 -7.454 3.828 -5.155 1.00 0.41 C ATOM 1047 O ASN A 67 -6.921 4.864 -5.551 1.00 0.66 O ATOM 1048 CB ASN A 67 -8.281 1.869 -6.472 1.00 0.47 C ATOM 1049 CG ASN A 67 -8.234 2.085 -7.972 1.00 0.84 C ATOM 1050 OD1 ASN A 67 -8.509 3.181 -8.460 1.00 1.10 O ATOM 1051 ND2 ASN A 67 -7.883 1.039 -8.710 1.00 1.48 N ATOM 0 H ASN A 67 -7.174 0.732 -4.591 1.00 0.37 H new ATOM 0 HA ASN A 67 -6.267 2.634 -6.469 1.00 0.42 H new ATOM 0 HB2 ASN A 67 -8.325 0.800 -6.264 1.00 0.47 H new ATOM 0 HB3 ASN A 67 -9.195 2.309 -6.073 1.00 0.47 H new ATOM 0 HD21 ASN A 67 -7.833 1.125 -9.725 1.00 1.48 H new ATOM 0 HD22 ASN A 67 -7.664 0.149 -8.262 1.00 1.48 H new ATOM 1058 N ILE A 68 -8.380 3.807 -4.201 1.00 0.33 N ATOM 1059 CA ILE A 68 -8.848 5.027 -3.552 1.00 0.35 C ATOM 1060 C ILE A 68 -7.716 5.766 -2.842 1.00 0.35 C ATOM 1061 O ILE A 68 -7.546 6.972 -3.020 1.00 0.41 O ATOM 1062 CB ILE A 68 -9.963 4.725 -2.531 1.00 0.40 C ATOM 1063 CG1 ILE A 68 -11.111 3.970 -3.205 1.00 0.43 C ATOM 1064 CG2 ILE A 68 -10.469 6.012 -1.896 1.00 0.46 C ATOM 1065 CD1 ILE A 68 -11.702 2.875 -2.344 1.00 0.52 C ATOM 0 H ILE A 68 -8.823 2.954 -3.859 1.00 0.33 H new ATOM 0 HA ILE A 68 -9.242 5.664 -4.344 1.00 0.35 H new ATOM 0 HB ILE A 68 -9.550 4.095 -1.743 1.00 0.40 H new ATOM 0 HG12 ILE A 68 -11.897 4.679 -3.467 1.00 0.43 H new ATOM 0 HG13 ILE A 68 -10.751 3.534 -4.137 1.00 0.43 H new ATOM 0 HG21 ILE A 68 -11.256 5.779 -1.178 1.00 0.46 H new ATOM 0 HG22 ILE A 68 -9.647 6.513 -1.384 1.00 0.46 H new ATOM 0 HG23 ILE A 68 -10.867 6.668 -2.670 1.00 0.46 H new ATOM 0 HD11 ILE A 68 -12.510 2.383 -2.885 1.00 0.52 H new ATOM 0 HD12 ILE A 68 -10.929 2.145 -2.103 1.00 0.52 H new ATOM 0 HD13 ILE A 68 -12.093 3.307 -1.423 1.00 0.52 H new ATOM 1077 N TRP A 69 -6.946 5.040 -2.039 1.00 0.35 N ATOM 1078 CA TRP A 69 -5.840 5.636 -1.298 1.00 0.38 C ATOM 1079 C TRP A 69 -4.699 6.026 -2.234 1.00 0.45 C ATOM 1080 O TRP A 69 -3.898 6.907 -1.916 1.00 0.62 O ATOM 1081 CB TRP A 69 -5.334 4.665 -0.228 1.00 0.42 C ATOM 1082 CG TRP A 69 -4.202 5.214 0.589 1.00 0.43 C ATOM 1083 CD1 TRP A 69 -4.242 6.291 1.429 1.00 0.45 C ATOM 1084 CD2 TRP A 69 -2.861 4.715 0.640 1.00 0.48 C ATOM 1085 NE1 TRP A 69 -3.008 6.491 1.998 1.00 0.48 N ATOM 1086 CE2 TRP A 69 -2.143 5.537 1.530 1.00 0.50 C ATOM 1087 CE3 TRP A 69 -2.198 3.654 0.019 1.00 0.55 C ATOM 1088 CZ2 TRP A 69 -0.796 5.327 1.814 1.00 0.57 C ATOM 1089 CZ3 TRP A 69 -0.860 3.448 0.302 1.00 0.62 C ATOM 1090 CH2 TRP A 69 -0.172 4.281 1.192 1.00 0.63 C ATOM 0 H TRP A 69 -7.067 4.039 -1.885 1.00 0.35 H new ATOM 0 HA TRP A 69 -6.207 6.540 -0.813 1.00 0.38 H new ATOM 0 HB2 TRP A 69 -6.159 4.406 0.436 1.00 0.42 H new ATOM 0 HB3 TRP A 69 -5.010 3.742 -0.709 1.00 0.42 H new ATOM 0 HD1 TRP A 69 -5.116 6.896 1.618 1.00 0.45 H new ATOM 0 HE1 TRP A 69 -2.774 7.230 2.661 1.00 0.48 H new ATOM 0 HE3 TRP A 69 -2.721 3.006 -0.669 1.00 0.55 H new ATOM 0 HZ2 TRP A 69 -0.263 5.967 2.501 1.00 0.57 H new ATOM 0 HZ3 TRP A 69 -0.337 2.630 -0.172 1.00 0.62 H new ATOM 0 HH2 TRP A 69 0.873 4.094 1.392 1.00 0.63 H new ATOM 1101 N GLY A 70 -4.632 5.370 -3.386 1.00 0.59 N ATOM 1102 CA GLY A 70 -3.586 5.666 -4.347 1.00 0.74 C ATOM 1103 C GLY A 70 -4.138 6.031 -5.710 1.00 0.86 C ATOM 1104 O GLY A 70 -3.861 5.354 -6.701 1.00 1.08 O ATOM 0 H GLY A 70 -5.283 4.639 -3.672 1.00 0.59 H new ATOM 0 HA2 GLY A 70 -2.976 6.488 -3.973 1.00 0.74 H new ATOM 0 HA3 GLY A 70 -2.930 4.801 -4.444 1.00 0.74 H new ATOM 1108 N GLY A 71 -4.919 7.105 -5.761 1.00 0.96 N ATOM 1109 CA GLY A 71 -5.499 7.543 -7.017 1.00 1.16 C ATOM 1110 C GLY A 71 -5.913 9.001 -6.989 1.00 1.26 C ATOM 1111 O GLY A 71 -5.773 9.711 -7.985 1.00 1.54 O ATOM 0 H GLY A 71 -5.161 7.680 -4.954 1.00 0.96 H new ATOM 0 HA2 GLY A 71 -4.778 7.389 -7.820 1.00 1.16 H new ATOM 0 HA3 GLY A 71 -6.368 6.926 -7.247 1.00 1.16 H new ATOM 1115 N GLN A 72 -6.426 9.446 -5.846 1.00 1.15 N ATOM 1116 CA GLN A 72 -6.862 10.829 -5.692 1.00 1.31 C ATOM 1117 C GLN A 72 -6.084 11.524 -4.579 1.00 1.31 C ATOM 1118 O GLN A 72 -6.032 12.752 -4.519 1.00 1.64 O ATOM 1119 CB GLN A 72 -8.361 10.885 -5.400 1.00 1.35 C ATOM 1120 CG GLN A 72 -8.737 10.288 -4.056 1.00 1.21 C ATOM 1121 CD GLN A 72 -10.167 10.596 -3.660 1.00 1.42 C ATOM 1122 OE1 GLN A 72 -11.106 10.297 -4.398 1.00 1.84 O ATOM 1123 NE2 GLN A 72 -10.341 11.198 -2.489 1.00 1.99 N ATOM 0 H GLN A 72 -6.550 8.869 -5.014 1.00 1.15 H new ATOM 0 HA GLN A 72 -6.665 11.353 -6.627 1.00 1.31 H new ATOM 0 HB2 GLN A 72 -8.691 11.923 -5.433 1.00 1.35 H new ATOM 0 HB3 GLN A 72 -8.897 10.355 -6.187 1.00 1.35 H new ATOM 0 HG2 GLN A 72 -8.599 9.207 -4.091 1.00 1.21 H new ATOM 0 HG3 GLN A 72 -8.062 10.671 -3.291 1.00 1.21 H new ATOM 0 HE21 GLN A 72 -9.534 11.428 -1.909 1.00 1.99 H new ATOM 0 HE22 GLN A 72 -11.281 11.431 -2.170 1.00 1.99 H new ATOM 1132 N TYR A 73 -5.482 10.728 -3.701 1.00 1.08 N ATOM 1133 CA TYR A 73 -4.703 11.267 -2.592 1.00 1.16 C ATOM 1134 C TYR A 73 -3.275 11.573 -3.036 1.00 1.24 C ATOM 1135 O TYR A 73 -2.627 12.469 -2.494 1.00 1.49 O ATOM 1136 CB TYR A 73 -4.686 10.281 -1.422 1.00 1.13 C ATOM 1137 CG TYR A 73 -5.842 10.453 -0.462 1.00 1.13 C ATOM 1138 CD1 TYR A 73 -6.018 11.639 0.242 1.00 1.46 C ATOM 1139 CD2 TYR A 73 -6.759 9.428 -0.257 1.00 0.90 C ATOM 1140 CE1 TYR A 73 -7.073 11.799 1.120 1.00 1.53 C ATOM 1141 CE2 TYR A 73 -7.817 9.581 0.619 1.00 0.97 C ATOM 1142 CZ TYR A 73 -7.969 10.767 1.306 1.00 1.27 C ATOM 1143 OH TYR A 73 -9.020 10.922 2.179 1.00 1.38 O ATOM 0 H TYR A 73 -5.519 9.709 -3.736 1.00 1.08 H new ATOM 0 HA TYR A 73 -5.173 12.194 -2.265 1.00 1.16 H new ATOM 0 HB2 TYR A 73 -4.701 9.265 -1.815 1.00 1.13 H new ATOM 0 HB3 TYR A 73 -3.751 10.397 -0.874 1.00 1.13 H new ATOM 0 HD1 TYR A 73 -5.318 12.449 0.100 1.00 1.46 H new ATOM 0 HD2 TYR A 73 -6.643 8.497 -0.791 1.00 0.90 H new ATOM 0 HE1 TYR A 73 -7.195 12.727 1.658 1.00 1.53 H new ATOM 0 HE2 TYR A 73 -8.521 8.775 0.765 1.00 0.97 H new ATOM 0 HH TYR A 73 -9.557 10.103 2.193 1.00 1.38 H new ATOM 1153 N ASN A 74 -2.796 10.823 -4.026 1.00 1.23 N ATOM 1154 CA ASN A 74 -1.445 11.009 -4.550 1.00 1.34 C ATOM 1155 C ASN A 74 -0.412 10.958 -3.426 1.00 0.95 C ATOM 1156 O ASN A 74 0.426 11.852 -3.296 1.00 1.38 O ATOM 1157 CB ASN A 74 -1.343 12.340 -5.301 1.00 1.91 C ATOM 1158 CG ASN A 74 -1.425 12.164 -6.804 1.00 2.53 C ATOM 1159 OD1 ASN A 74 -2.388 11.600 -7.324 1.00 3.01 O ATOM 1160 ND2 ASN A 74 -0.410 12.647 -7.511 1.00 3.10 N ATOM 0 H ASN A 74 -3.325 10.079 -4.482 1.00 1.23 H new ATOM 0 HA ASN A 74 -1.236 10.195 -5.244 1.00 1.34 H new ATOM 0 HB2 ASN A 74 -2.144 13.002 -4.971 1.00 1.91 H new ATOM 0 HB3 ASN A 74 -0.402 12.827 -5.046 1.00 1.91 H new ATOM 0 HD21 ASN A 74 -0.408 12.558 -8.527 1.00 3.10 H new ATOM 0 HD22 ASN A 74 0.368 13.107 -7.038 1.00 3.10 H new ATOM 1167 N HIS A 75 -0.476 9.905 -2.619 1.00 0.64 N ATOM 1168 CA HIS A 75 0.447 9.736 -1.507 1.00 0.65 C ATOM 1169 C HIS A 75 1.806 9.245 -1.991 1.00 0.56 C ATOM 1170 O HIS A 75 2.016 9.035 -3.185 1.00 1.01 O ATOM 1171 CB HIS A 75 -0.125 8.750 -0.493 1.00 1.06 C ATOM 1172 CG HIS A 75 -0.628 9.399 0.759 1.00 1.69 C ATOM 1173 ND1 HIS A 75 -1.875 9.786 1.119 1.00 2.23 N flip ATOM 1174 CD2 HIS A 75 0.192 9.720 1.821 1.00 2.43 C flip ATOM 1175 CE1 HIS A 75 -1.784 10.327 2.377 1.00 2.72 C flip ATOM 1176 NE2 HIS A 75 -0.528 10.276 2.778 1.00 2.80 N flip ATOM 0 H HIS A 75 -1.160 9.155 -2.716 1.00 0.64 H new ATOM 0 HA HIS A 75 0.581 10.708 -1.031 1.00 0.65 H new ATOM 0 HB2 HIS A 75 -0.941 8.196 -0.958 1.00 1.06 H new ATOM 0 HB3 HIS A 75 0.645 8.024 -0.231 1.00 1.06 H new ATOM 0 HD2 HIS A 75 1.257 9.544 1.863 1.00 2.43 H new ATOM 0 HE1 HIS A 75 -2.608 10.730 2.947 1.00 2.72 H new ATOM 0 HE2 HIS A 75 -0.174 10.609 3.675 1.00 2.80 H new ATOM 1185 N THR A 76 2.723 9.065 -1.048 1.00 0.64 N ATOM 1186 CA THR A 76 4.070 8.598 -1.363 1.00 0.64 C ATOM 1187 C THR A 76 4.182 7.087 -1.191 1.00 0.51 C ATOM 1188 O THR A 76 3.532 6.503 -0.325 1.00 0.43 O ATOM 1189 CB THR A 76 5.125 9.283 -0.475 1.00 0.89 C ATOM 1190 OG1 THR A 76 4.862 9.006 0.906 1.00 1.17 O ATOM 1191 CG2 THR A 76 5.131 10.787 -0.702 1.00 1.07 C ATOM 0 H THR A 76 2.559 9.236 -0.056 1.00 0.64 H new ATOM 0 HA THR A 76 4.259 8.858 -2.405 1.00 0.64 H new ATOM 0 HB THR A 76 6.104 8.886 -0.744 1.00 0.89 H new ATOM 0 HG1 THR A 76 5.539 9.445 1.462 1.00 1.17 H new ATOM 0 HG21 THR A 76 5.884 11.248 -0.064 1.00 1.07 H new ATOM 0 HG22 THR A 76 5.363 10.996 -1.746 1.00 1.07 H new ATOM 0 HG23 THR A 76 4.150 11.196 -0.459 1.00 1.07 H new ATOM 1199 N VAL A 77 5.010 6.459 -2.020 1.00 0.53 N ATOM 1200 CA VAL A 77 5.209 5.016 -1.950 1.00 0.49 C ATOM 1201 C VAL A 77 5.843 4.619 -0.621 1.00 0.40 C ATOM 1202 O VAL A 77 5.686 3.488 -0.159 1.00 0.39 O ATOM 1203 CB VAL A 77 6.099 4.509 -3.102 1.00 0.61 C ATOM 1204 CG1 VAL A 77 6.088 2.989 -3.156 1.00 1.22 C ATOM 1205 CG2 VAL A 77 5.644 5.097 -4.428 1.00 1.25 C ATOM 0 H VAL A 77 5.553 6.926 -2.747 1.00 0.53 H new ATOM 0 HA VAL A 77 4.225 4.556 -2.037 1.00 0.49 H new ATOM 0 HB VAL A 77 7.122 4.837 -2.916 1.00 0.61 H new ATOM 0 HG11 VAL A 77 6.722 2.649 -3.975 1.00 1.22 H new ATOM 0 HG12 VAL A 77 6.466 2.589 -2.215 1.00 1.22 H new ATOM 0 HG13 VAL A 77 5.069 2.638 -3.316 1.00 1.22 H new ATOM 0 HG21 VAL A 77 6.284 4.727 -5.229 1.00 1.25 H new ATOM 0 HG22 VAL A 77 4.613 4.802 -4.622 1.00 1.25 H new ATOM 0 HG23 VAL A 77 5.708 6.184 -4.385 1.00 1.25 H new ATOM 1215 N GLN A 78 6.560 5.558 -0.010 1.00 0.42 N ATOM 1216 CA GLN A 78 7.219 5.310 1.267 1.00 0.42 C ATOM 1217 C GLN A 78 6.204 4.920 2.337 1.00 0.37 C ATOM 1218 O GLN A 78 6.450 4.020 3.140 1.00 0.35 O ATOM 1219 CB GLN A 78 7.996 6.550 1.712 1.00 0.54 C ATOM 1220 CG GLN A 78 9.382 6.238 2.251 1.00 1.05 C ATOM 1221 CD GLN A 78 10.446 6.255 1.171 1.00 1.49 C ATOM 1222 OE1 GLN A 78 10.538 5.331 0.362 1.00 2.24 O ATOM 1223 NE2 GLN A 78 11.256 7.307 1.151 1.00 1.87 N ATOM 0 H GLN A 78 6.699 6.498 -0.380 1.00 0.42 H new ATOM 0 HA GLN A 78 7.915 4.482 1.134 1.00 0.42 H new ATOM 0 HB2 GLN A 78 8.089 7.233 0.867 1.00 0.54 H new ATOM 0 HB3 GLN A 78 7.425 7.070 2.481 1.00 0.54 H new ATOM 0 HG2 GLN A 78 9.640 6.965 3.021 1.00 1.05 H new ATOM 0 HG3 GLN A 78 9.370 5.258 2.728 1.00 1.05 H new ATOM 0 HE21 GLN A 78 11.144 8.050 1.841 1.00 1.87 H new ATOM 0 HE22 GLN A 78 11.990 7.372 0.446 1.00 1.87 H new ATOM 1232 N THR A 79 5.064 5.607 2.343 1.00 0.42 N ATOM 1233 CA THR A 79 4.008 5.331 3.310 1.00 0.45 C ATOM 1234 C THR A 79 3.593 3.863 3.265 1.00 0.39 C ATOM 1235 O THR A 79 3.309 3.256 4.297 1.00 0.40 O ATOM 1236 CB THR A 79 2.769 6.211 3.056 1.00 0.56 C ATOM 1237 OG1 THR A 79 3.171 7.558 2.782 1.00 0.65 O ATOM 1238 CG2 THR A 79 1.835 6.190 4.257 1.00 0.71 C ATOM 0 H THR A 79 4.849 6.359 1.688 1.00 0.42 H new ATOM 0 HA THR A 79 4.412 5.563 4.295 1.00 0.45 H new ATOM 0 HB THR A 79 2.237 5.809 2.194 1.00 0.56 H new ATOM 0 HG1 THR A 79 3.420 7.639 1.838 1.00 0.65 H new ATOM 0 HG21 THR A 79 0.968 6.818 4.054 1.00 0.71 H new ATOM 0 HG22 THR A 79 1.507 5.168 4.445 1.00 0.71 H new ATOM 0 HG23 THR A 79 2.361 6.569 5.133 1.00 0.71 H new ATOM 1246 N LEU A 80 3.563 3.301 2.060 1.00 0.35 N ATOM 1247 CA LEU A 80 3.184 1.905 1.871 1.00 0.34 C ATOM 1248 C LEU A 80 4.139 0.974 2.612 1.00 0.32 C ATOM 1249 O LEU A 80 3.720 -0.024 3.197 1.00 0.34 O ATOM 1250 CB LEU A 80 3.167 1.560 0.378 1.00 0.37 C ATOM 1251 CG LEU A 80 2.932 0.084 0.047 1.00 0.42 C ATOM 1252 CD1 LEU A 80 1.585 -0.377 0.582 1.00 0.47 C ATOM 1253 CD2 LEU A 80 3.013 -0.141 -1.455 1.00 0.50 C ATOM 0 H LEU A 80 3.797 3.793 1.198 1.00 0.35 H new ATOM 0 HA LEU A 80 2.184 1.766 2.282 1.00 0.34 H new ATOM 0 HB2 LEU A 80 2.389 2.151 -0.105 1.00 0.37 H new ATOM 0 HB3 LEU A 80 4.118 1.866 -0.059 1.00 0.37 H new ATOM 0 HG LEU A 80 3.712 -0.506 0.529 1.00 0.42 H new ATOM 0 HD11 LEU A 80 1.437 -1.429 0.337 1.00 0.47 H new ATOM 0 HD12 LEU A 80 1.561 -0.250 1.664 1.00 0.47 H new ATOM 0 HD13 LEU A 80 0.791 0.217 0.129 1.00 0.47 H new ATOM 0 HD21 LEU A 80 2.844 -1.195 -1.675 1.00 0.50 H new ATOM 0 HD22 LEU A 80 2.253 0.460 -1.954 1.00 0.50 H new ATOM 0 HD23 LEU A 80 4.000 0.151 -1.814 1.00 0.50 H new ATOM 1265 N PHE A 81 5.426 1.306 2.576 1.00 0.33 N ATOM 1266 CA PHE A 81 6.445 0.502 3.243 1.00 0.36 C ATOM 1267 C PHE A 81 6.204 0.444 4.749 1.00 0.37 C ATOM 1268 O PHE A 81 5.972 -0.626 5.310 1.00 0.38 O ATOM 1269 CB PHE A 81 7.836 1.069 2.957 1.00 0.41 C ATOM 1270 CG PHE A 81 8.943 0.073 3.156 1.00 0.47 C ATOM 1271 CD1 PHE A 81 9.274 -0.824 2.153 1.00 0.59 C ATOM 1272 CD2 PHE A 81 9.652 0.035 4.346 1.00 0.55 C ATOM 1273 CE1 PHE A 81 10.291 -1.741 2.334 1.00 0.71 C ATOM 1274 CE2 PHE A 81 10.670 -0.880 4.533 1.00 0.67 C ATOM 1275 CZ PHE A 81 10.991 -1.769 3.521 1.00 0.73 C ATOM 0 H PHE A 81 5.788 2.127 2.091 1.00 0.33 H new ATOM 0 HA PHE A 81 6.384 -0.513 2.850 1.00 0.36 H new ATOM 0 HB2 PHE A 81 7.867 1.434 1.930 1.00 0.41 H new ATOM 0 HB3 PHE A 81 8.010 1.928 3.606 1.00 0.41 H new ATOM 0 HD1 PHE A 81 8.731 -0.806 1.220 1.00 0.59 H new ATOM 0 HD2 PHE A 81 9.406 0.729 5.136 1.00 0.55 H new ATOM 0 HE1 PHE A 81 10.538 -2.436 1.545 1.00 0.71 H new ATOM 0 HE2 PHE A 81 11.214 -0.902 5.466 1.00 0.67 H new ATOM 0 HZ PHE A 81 11.789 -2.483 3.662 1.00 0.73 H new ATOM 1285 N ALA A 82 6.264 1.605 5.396 1.00 0.45 N ATOM 1286 CA ALA A 82 6.058 1.692 6.840 1.00 0.52 C ATOM 1287 C ALA A 82 4.665 1.215 7.239 1.00 0.45 C ATOM 1288 O ALA A 82 4.410 0.931 8.409 1.00 0.43 O ATOM 1289 CB ALA A 82 6.283 3.120 7.315 1.00 0.67 C ATOM 0 H ALA A 82 6.454 2.499 4.943 1.00 0.45 H new ATOM 0 HA ALA A 82 6.782 1.035 7.321 1.00 0.52 H new ATOM 0 HB1 ALA A 82 6.127 3.174 8.392 1.00 0.67 H new ATOM 0 HB2 ALA A 82 7.303 3.425 7.080 1.00 0.67 H new ATOM 0 HB3 ALA A 82 5.581 3.785 6.813 1.00 0.67 H new ATOM 1295 N LEU A 83 3.768 1.129 6.262 1.00 0.44 N ATOM 1296 CA LEU A 83 2.400 0.688 6.518 1.00 0.41 C ATOM 1297 C LEU A 83 2.367 -0.771 6.962 1.00 0.36 C ATOM 1298 O LEU A 83 1.815 -1.097 8.014 1.00 0.36 O ATOM 1299 CB LEU A 83 1.538 0.871 5.267 1.00 0.46 C ATOM 1300 CG LEU A 83 0.049 0.578 5.458 1.00 0.53 C ATOM 1301 CD1 LEU A 83 -0.611 1.675 6.280 1.00 1.08 C ATOM 1302 CD2 LEU A 83 -0.640 0.432 4.110 1.00 1.23 C ATOM 0 H LEU A 83 3.962 1.358 5.287 1.00 0.44 H new ATOM 0 HA LEU A 83 1.996 1.302 7.323 1.00 0.41 H new ATOM 0 HB2 LEU A 83 1.649 1.897 4.915 1.00 0.46 H new ATOM 0 HB3 LEU A 83 1.923 0.221 4.481 1.00 0.46 H new ATOM 0 HG LEU A 83 -0.051 -0.362 6.000 1.00 0.53 H new ATOM 0 HD11 LEU A 83 -1.670 1.449 6.405 1.00 1.08 H new ATOM 0 HD12 LEU A 83 -0.134 1.733 7.259 1.00 1.08 H new ATOM 0 HD13 LEU A 83 -0.502 2.630 5.766 1.00 1.08 H new ATOM 0 HD21 LEU A 83 -1.699 0.224 4.263 1.00 1.23 H new ATOM 0 HD22 LEU A 83 -0.530 1.357 3.543 1.00 1.23 H new ATOM 0 HD23 LEU A 83 -0.185 -0.389 3.556 1.00 1.23 H new ATOM 1314 N PHE A 84 2.958 -1.646 6.154 1.00 0.37 N ATOM 1315 CA PHE A 84 2.995 -3.071 6.461 1.00 0.39 C ATOM 1316 C PHE A 84 3.669 -3.329 7.805 1.00 0.39 C ATOM 1317 O PHE A 84 3.282 -4.239 8.537 1.00 0.41 O ATOM 1318 CB PHE A 84 3.723 -3.835 5.354 1.00 0.45 C ATOM 1319 CG PHE A 84 3.010 -3.800 4.031 1.00 0.41 C ATOM 1320 CD1 PHE A 84 1.673 -4.153 3.939 1.00 0.46 C ATOM 1321 CD2 PHE A 84 3.679 -3.414 2.881 1.00 0.40 C ATOM 1322 CE1 PHE A 84 1.017 -4.121 2.724 1.00 0.46 C ATOM 1323 CE2 PHE A 84 3.028 -3.380 1.662 1.00 0.41 C ATOM 1324 CZ PHE A 84 1.694 -3.734 1.585 1.00 0.42 C ATOM 0 H PHE A 84 3.419 -1.392 5.280 1.00 0.37 H new ATOM 0 HA PHE A 84 1.966 -3.427 6.522 1.00 0.39 H new ATOM 0 HB2 PHE A 84 4.722 -3.416 5.231 1.00 0.45 H new ATOM 0 HB3 PHE A 84 3.849 -4.873 5.662 1.00 0.45 H new ATOM 0 HD1 PHE A 84 1.138 -4.456 4.827 1.00 0.46 H new ATOM 0 HD2 PHE A 84 4.721 -3.136 2.937 1.00 0.40 H new ATOM 0 HE1 PHE A 84 -0.025 -4.399 2.665 1.00 0.46 H new ATOM 0 HE2 PHE A 84 3.560 -3.078 0.772 1.00 0.41 H new ATOM 0 HZ PHE A 84 1.182 -3.708 0.635 1.00 0.42 H new ATOM 1334 N LYS A 85 4.682 -2.525 8.120 1.00 0.43 N ATOM 1335 CA LYS A 85 5.410 -2.665 9.378 1.00 0.47 C ATOM 1336 C LYS A 85 4.450 -2.677 10.563 1.00 0.48 C ATOM 1337 O LYS A 85 4.644 -3.421 11.524 1.00 0.51 O ATOM 1338 CB LYS A 85 6.417 -1.526 9.539 1.00 0.56 C ATOM 1339 CG LYS A 85 7.735 -1.962 10.158 1.00 0.83 C ATOM 1340 CD LYS A 85 8.893 -1.124 9.645 1.00 0.64 C ATOM 1341 CE LYS A 85 9.982 -1.992 9.038 1.00 1.03 C ATOM 1342 NZ LYS A 85 11.344 -1.484 9.363 1.00 1.59 N ATOM 0 H LYS A 85 5.017 -1.770 7.521 1.00 0.43 H new ATOM 0 HA LYS A 85 5.945 -3.614 9.354 1.00 0.47 H new ATOM 0 HB2 LYS A 85 6.613 -1.084 8.562 1.00 0.56 H new ATOM 0 HB3 LYS A 85 5.975 -0.746 10.159 1.00 0.56 H new ATOM 0 HG2 LYS A 85 7.675 -1.877 11.243 1.00 0.83 H new ATOM 0 HG3 LYS A 85 7.916 -3.013 9.930 1.00 0.83 H new ATOM 0 HD2 LYS A 85 8.530 -0.418 8.898 1.00 0.64 H new ATOM 0 HD3 LYS A 85 9.309 -0.536 10.463 1.00 0.64 H new ATOM 0 HE2 LYS A 85 9.879 -3.013 9.405 1.00 1.03 H new ATOM 0 HE3 LYS A 85 9.857 -2.028 7.956 1.00 1.03 H new ATOM 0 HZ1 LYS A 85 12.058 -2.104 8.930 1.00 1.59 H new ATOM 0 HZ2 LYS A 85 11.452 -0.519 8.991 1.00 1.59 H new ATOM 0 HZ3 LYS A 85 11.474 -1.474 10.395 1.00 1.59 H new ATOM 1356 N LYS A 86 3.417 -1.844 10.485 1.00 0.52 N ATOM 1357 CA LYS A 86 2.423 -1.755 11.549 1.00 0.59 C ATOM 1358 C LYS A 86 1.756 -3.106 11.787 1.00 0.61 C ATOM 1359 O LYS A 86 1.516 -3.496 12.930 1.00 0.69 O ATOM 1360 CB LYS A 86 1.367 -0.705 11.200 1.00 0.71 C ATOM 1361 CG LYS A 86 0.965 0.161 12.382 1.00 1.05 C ATOM 1362 CD LYS A 86 -0.315 0.933 12.101 1.00 1.31 C ATOM 1363 CE LYS A 86 -0.944 1.448 13.385 1.00 1.84 C ATOM 1364 NZ LYS A 86 -2.328 1.950 13.164 1.00 2.31 N ATOM 0 H LYS A 86 3.246 -1.221 9.696 1.00 0.52 H new ATOM 0 HA LYS A 86 2.933 -1.458 12.465 1.00 0.59 H new ATOM 0 HB2 LYS A 86 1.750 -0.066 10.404 1.00 0.71 H new ATOM 0 HB3 LYS A 86 0.482 -1.206 10.809 1.00 0.71 H new ATOM 0 HG2 LYS A 86 0.826 -0.466 13.263 1.00 1.05 H new ATOM 0 HG3 LYS A 86 1.769 0.860 12.612 1.00 1.05 H new ATOM 0 HD2 LYS A 86 -0.098 1.771 11.438 1.00 1.31 H new ATOM 0 HD3 LYS A 86 -1.023 0.289 11.580 1.00 1.31 H new ATOM 0 HE2 LYS A 86 -0.962 0.649 14.126 1.00 1.84 H new ATOM 0 HE3 LYS A 86 -0.329 2.249 13.795 1.00 1.84 H new ATOM 0 HZ1 LYS A 86 -2.721 2.292 14.064 1.00 2.31 H new ATOM 0 HZ2 LYS A 86 -2.309 2.730 12.476 1.00 2.31 H new ATOM 0 HZ3 LYS A 86 -2.922 1.179 12.797 1.00 2.31 H new ATOM 1378 N LEU A 87 1.461 -3.813 10.701 1.00 0.61 N ATOM 1379 CA LEU A 87 0.824 -5.121 10.791 1.00 0.70 C ATOM 1380 C LEU A 87 1.866 -6.236 10.791 1.00 0.63 C ATOM 1381 O LEU A 87 1.522 -7.419 10.803 1.00 0.74 O ATOM 1382 CB LEU A 87 -0.153 -5.314 9.630 1.00 0.80 C ATOM 1383 CG LEU A 87 -1.584 -4.843 9.902 1.00 1.04 C ATOM 1384 CD1 LEU A 87 -2.157 -4.142 8.680 1.00 1.57 C ATOM 1385 CD2 LEU A 87 -2.461 -6.017 10.308 1.00 1.46 C ATOM 0 H LEU A 87 1.653 -3.502 9.749 1.00 0.61 H new ATOM 0 HA LEU A 87 0.273 -5.167 11.731 1.00 0.70 H new ATOM 0 HB2 LEU A 87 0.230 -4.780 8.760 1.00 0.80 H new ATOM 0 HB3 LEU A 87 -0.178 -6.372 9.369 1.00 0.80 H new ATOM 0 HG LEU A 87 -1.562 -4.129 10.726 1.00 1.04 H new ATOM 0 HD11 LEU A 87 -3.175 -3.814 8.892 1.00 1.57 H new ATOM 0 HD12 LEU A 87 -1.541 -3.277 8.435 1.00 1.57 H new ATOM 0 HD13 LEU A 87 -2.167 -4.832 7.836 1.00 1.57 H new ATOM 0 HD21 LEU A 87 -3.475 -5.665 10.498 1.00 1.46 H new ATOM 0 HD22 LEU A 87 -2.477 -6.754 9.505 1.00 1.46 H new ATOM 0 HD23 LEU A 87 -2.060 -6.475 11.213 1.00 1.46 H new ATOM 1397 N LYS A 88 3.139 -5.847 10.775 1.00 0.52 N ATOM 1398 CA LYS A 88 4.243 -6.804 10.781 1.00 0.53 C ATOM 1399 C LYS A 88 4.185 -7.727 9.565 1.00 0.51 C ATOM 1400 O LYS A 88 4.537 -8.904 9.650 1.00 0.56 O ATOM 1401 CB LYS A 88 4.223 -7.633 12.067 1.00 0.69 C ATOM 1402 CG LYS A 88 4.110 -6.795 13.331 1.00 1.16 C ATOM 1403 CD LYS A 88 3.364 -7.540 14.426 1.00 1.45 C ATOM 1404 CE LYS A 88 1.860 -7.473 14.218 1.00 2.05 C ATOM 1405 NZ LYS A 88 1.224 -6.441 15.083 1.00 2.87 N ATOM 0 H LYS A 88 3.432 -4.870 10.758 1.00 0.52 H new ATOM 0 HA LYS A 88 5.173 -6.238 10.734 1.00 0.53 H new ATOM 0 HB2 LYS A 88 3.386 -8.330 12.027 1.00 0.69 H new ATOM 0 HB3 LYS A 88 5.133 -8.231 12.118 1.00 0.69 H new ATOM 0 HG2 LYS A 88 5.107 -6.530 13.684 1.00 1.16 H new ATOM 0 HG3 LYS A 88 3.593 -5.862 13.106 1.00 1.16 H new ATOM 0 HD2 LYS A 88 3.684 -8.582 14.442 1.00 1.45 H new ATOM 0 HD3 LYS A 88 3.618 -7.113 15.396 1.00 1.45 H new ATOM 0 HE2 LYS A 88 1.648 -7.251 13.172 1.00 2.05 H new ATOM 0 HE3 LYS A 88 1.420 -8.447 14.432 1.00 2.05 H new ATOM 0 HZ1 LYS A 88 0.198 -6.428 14.911 1.00 2.87 H new ATOM 0 HZ2 LYS A 88 1.404 -6.666 16.082 1.00 2.87 H new ATOM 0 HZ3 LYS A 88 1.625 -5.507 14.861 1.00 2.87 H new ATOM 1419 N LEU A 89 3.740 -7.185 8.436 1.00 0.47 N ATOM 1420 CA LEU A 89 3.643 -7.959 7.203 1.00 0.46 C ATOM 1421 C LEU A 89 4.934 -7.852 6.393 1.00 0.45 C ATOM 1422 O LEU A 89 4.961 -7.239 5.325 1.00 0.43 O ATOM 1423 CB LEU A 89 2.457 -7.480 6.364 1.00 0.48 C ATOM 1424 CG LEU A 89 1.134 -7.362 7.122 1.00 0.78 C ATOM 1425 CD1 LEU A 89 0.167 -6.463 6.368 1.00 1.25 C ATOM 1426 CD2 LEU A 89 0.522 -8.737 7.345 1.00 1.31 C ATOM 0 H LEU A 89 3.441 -6.214 8.349 1.00 0.47 H new ATOM 0 HA LEU A 89 3.487 -9.004 7.470 1.00 0.46 H new ATOM 0 HB2 LEU A 89 2.702 -6.507 5.938 1.00 0.48 H new ATOM 0 HB3 LEU A 89 2.320 -8.168 5.530 1.00 0.48 H new ATOM 0 HG LEU A 89 1.333 -6.913 8.095 1.00 0.78 H new ATOM 0 HD11 LEU A 89 -0.769 -6.390 6.922 1.00 1.25 H new ATOM 0 HD12 LEU A 89 0.603 -5.470 6.260 1.00 1.25 H new ATOM 0 HD13 LEU A 89 -0.027 -6.884 5.381 1.00 1.25 H new ATOM 0 HD21 LEU A 89 -0.419 -8.633 7.886 1.00 1.31 H new ATOM 0 HD22 LEU A 89 0.336 -9.213 6.382 1.00 1.31 H new ATOM 0 HD23 LEU A 89 1.209 -9.351 7.927 1.00 1.31 H new ATOM 1438 N HIS A 90 6.003 -8.446 6.916 1.00 0.55 N ATOM 1439 CA HIS A 90 7.302 -8.419 6.251 1.00 0.64 C ATOM 1440 C HIS A 90 7.205 -8.943 4.821 1.00 0.60 C ATOM 1441 O HIS A 90 7.833 -8.404 3.909 1.00 0.69 O ATOM 1442 CB HIS A 90 8.317 -9.253 7.037 1.00 0.81 C ATOM 1443 CG HIS A 90 8.706 -8.649 8.352 1.00 0.97 C ATOM 1444 ND1 HIS A 90 9.961 -8.798 8.904 1.00 1.62 N ATOM 1445 CD2 HIS A 90 7.999 -7.895 9.228 1.00 0.98 C ATOM 1446 CE1 HIS A 90 10.008 -8.164 10.062 1.00 1.84 C ATOM 1447 NE2 HIS A 90 8.832 -7.608 10.281 1.00 1.38 N ATOM 0 H HIS A 90 5.995 -8.953 7.801 1.00 0.55 H new ATOM 0 HA HIS A 90 7.634 -7.382 6.214 1.00 0.64 H new ATOM 0 HB2 HIS A 90 7.900 -10.245 7.212 1.00 0.81 H new ATOM 0 HB3 HIS A 90 9.212 -9.386 6.430 1.00 0.81 H new ATOM 0 HD2 HIS A 90 6.972 -7.579 9.118 1.00 0.98 H new ATOM 0 HE1 HIS A 90 10.864 -8.110 10.718 1.00 1.84 H new ATOM 0 HE2 HIS A 90 8.582 -7.054 11.100 1.00 1.38 H new ATOM 1456 N ASN A 91 6.416 -9.996 4.637 1.00 0.54 N ATOM 1457 CA ASN A 91 6.240 -10.603 3.321 1.00 0.55 C ATOM 1458 C ASN A 91 5.717 -9.589 2.308 1.00 0.46 C ATOM 1459 O ASN A 91 6.237 -9.484 1.197 1.00 0.45 O ATOM 1460 CB ASN A 91 5.278 -11.789 3.411 1.00 0.63 C ATOM 1461 CG ASN A 91 5.579 -12.860 2.381 1.00 1.13 C ATOM 1462 OD1 ASN A 91 6.648 -12.871 1.772 1.00 1.98 O ATOM 1463 ND2 ASN A 91 4.631 -13.768 2.179 1.00 1.60 N ATOM 0 H ASN A 91 5.887 -10.448 5.383 1.00 0.54 H new ATOM 0 HA ASN A 91 7.215 -10.953 2.982 1.00 0.55 H new ATOM 0 HB2 ASN A 91 5.334 -12.223 4.409 1.00 0.63 H new ATOM 0 HB3 ASN A 91 4.256 -11.435 3.274 1.00 0.63 H new ATOM 0 HD21 ASN A 91 4.775 -14.512 1.497 1.00 1.60 H new ATOM 0 HD22 ASN A 91 3.759 -13.721 2.706 1.00 1.60 H new ATOM 1470 N ALA A 92 4.687 -8.846 2.700 1.00 0.42 N ATOM 1471 CA ALA A 92 4.086 -7.840 1.828 1.00 0.39 C ATOM 1472 C ALA A 92 5.132 -6.864 1.297 1.00 0.36 C ATOM 1473 O ALA A 92 5.110 -6.496 0.123 1.00 0.38 O ATOM 1474 CB ALA A 92 2.994 -7.089 2.573 1.00 0.41 C ATOM 0 H ALA A 92 4.249 -8.921 3.618 1.00 0.42 H new ATOM 0 HA ALA A 92 3.648 -8.355 0.973 1.00 0.39 H new ATOM 0 HB1 ALA A 92 2.552 -6.341 1.914 1.00 0.41 H new ATOM 0 HB2 ALA A 92 2.224 -7.790 2.894 1.00 0.41 H new ATOM 0 HB3 ALA A 92 3.422 -6.596 3.446 1.00 0.41 H new ATOM 1480 N MET A 93 6.043 -6.444 2.169 1.00 0.39 N ATOM 1481 CA MET A 93 7.095 -5.504 1.790 1.00 0.43 C ATOM 1482 C MET A 93 7.978 -6.067 0.677 1.00 0.40 C ATOM 1483 O MET A 93 8.344 -5.353 -0.257 1.00 0.39 O ATOM 1484 CB MET A 93 7.956 -5.159 3.007 1.00 0.55 C ATOM 1485 CG MET A 93 7.260 -4.252 4.007 1.00 0.71 C ATOM 1486 SD MET A 93 8.401 -3.535 5.206 1.00 1.06 S ATOM 1487 CE MET A 93 7.803 -4.272 6.725 1.00 1.29 C ATOM 0 H MET A 93 6.075 -6.740 3.145 1.00 0.39 H new ATOM 0 HA MET A 93 6.613 -4.601 1.415 1.00 0.43 H new ATOM 0 HB2 MET A 93 8.248 -6.082 3.508 1.00 0.55 H new ATOM 0 HB3 MET A 93 8.873 -4.676 2.668 1.00 0.55 H new ATOM 0 HG2 MET A 93 6.751 -3.451 3.472 1.00 0.71 H new ATOM 0 HG3 MET A 93 6.494 -4.820 4.535 1.00 0.71 H new ATOM 0 HE1 MET A 93 8.102 -3.654 7.572 1.00 1.29 H new ATOM 0 HE2 MET A 93 6.716 -4.341 6.692 1.00 1.29 H new ATOM 0 HE3 MET A 93 8.227 -5.270 6.837 1.00 1.29 H new ATOM 1497 N ARG A 94 8.323 -7.345 0.785 1.00 0.44 N ATOM 1498 CA ARG A 94 9.173 -8.001 -0.206 1.00 0.45 C ATOM 1499 C ARG A 94 8.556 -7.966 -1.605 1.00 0.44 C ATOM 1500 O ARG A 94 9.249 -8.181 -2.599 1.00 0.49 O ATOM 1501 CB ARG A 94 9.445 -9.448 0.207 1.00 0.55 C ATOM 1502 CG ARG A 94 10.884 -9.701 0.625 1.00 1.28 C ATOM 1503 CD ARG A 94 10.994 -10.901 1.551 1.00 1.44 C ATOM 1504 NE ARG A 94 11.141 -10.503 2.948 1.00 1.97 N ATOM 1505 CZ ARG A 94 10.647 -11.197 3.969 1.00 2.47 C ATOM 1506 NH1 ARG A 94 9.970 -12.316 3.751 1.00 2.58 N ATOM 1507 NH2 ARG A 94 10.827 -10.769 5.211 1.00 3.39 N ATOM 0 H ARG A 94 8.027 -7.950 1.551 1.00 0.44 H new ATOM 0 HA ARG A 94 10.112 -7.449 -0.245 1.00 0.45 H new ATOM 0 HB2 ARG A 94 8.784 -9.712 1.032 1.00 0.55 H new ATOM 0 HB3 ARG A 94 9.196 -10.107 -0.624 1.00 0.55 H new ATOM 0 HG2 ARG A 94 11.497 -9.867 -0.261 1.00 1.28 H new ATOM 0 HG3 ARG A 94 11.279 -8.817 1.125 1.00 1.28 H new ATOM 0 HD2 ARG A 94 10.106 -11.524 1.443 1.00 1.44 H new ATOM 0 HD3 ARG A 94 11.849 -11.510 1.256 1.00 1.44 H new ATOM 0 HE ARG A 94 11.652 -9.644 3.152 1.00 1.97 H new ATOM 0 HH11 ARG A 94 9.826 -12.648 2.797 1.00 2.58 H new ATOM 0 HH12 ARG A 94 9.593 -12.845 4.537 1.00 2.58 H new ATOM 0 HH21 ARG A 94 11.345 -9.907 5.383 1.00 3.39 H new ATOM 0 HH22 ARG A 94 10.448 -11.302 5.994 1.00 3.39 H new ATOM 1521 N LEU A 95 7.255 -7.694 -1.682 1.00 0.44 N ATOM 1522 CA LEU A 95 6.564 -7.646 -2.968 1.00 0.47 C ATOM 1523 C LEU A 95 6.924 -6.383 -3.748 1.00 0.46 C ATOM 1524 O LEU A 95 6.821 -6.352 -4.974 1.00 0.52 O ATOM 1525 CB LEU A 95 5.050 -7.725 -2.769 1.00 0.53 C ATOM 1526 CG LEU A 95 4.480 -9.144 -2.725 1.00 0.55 C ATOM 1527 CD1 LEU A 95 4.186 -9.557 -1.294 1.00 0.79 C ATOM 1528 CD2 LEU A 95 3.223 -9.239 -3.574 1.00 0.67 C ATOM 0 H LEU A 95 6.661 -7.505 -0.874 1.00 0.44 H new ATOM 0 HA LEU A 95 6.891 -8.508 -3.549 1.00 0.47 H new ATOM 0 HB2 LEU A 95 4.793 -7.217 -1.840 1.00 0.53 H new ATOM 0 HB3 LEU A 95 4.563 -7.178 -3.576 1.00 0.53 H new ATOM 0 HG LEU A 95 5.226 -9.826 -3.134 1.00 0.55 H new ATOM 0 HD11 LEU A 95 3.781 -10.569 -1.283 1.00 0.79 H new ATOM 0 HD12 LEU A 95 5.106 -9.528 -0.711 1.00 0.79 H new ATOM 0 HD13 LEU A 95 3.459 -8.871 -0.859 1.00 0.79 H new ATOM 0 HD21 LEU A 95 2.831 -10.255 -3.531 1.00 0.67 H new ATOM 0 HD22 LEU A 95 2.474 -8.545 -3.194 1.00 0.67 H new ATOM 0 HD23 LEU A 95 3.462 -8.985 -4.607 1.00 0.67 H new ATOM 1540 N ILE A 96 7.347 -5.343 -3.034 1.00 0.43 N ATOM 1541 CA ILE A 96 7.725 -4.087 -3.673 1.00 0.50 C ATOM 1542 C ILE A 96 9.234 -3.868 -3.586 1.00 0.61 C ATOM 1543 O ILE A 96 9.981 -4.352 -4.436 1.00 1.29 O ATOM 1544 CB ILE A 96 6.989 -2.876 -3.054 1.00 0.58 C ATOM 1545 CG1 ILE A 96 6.429 -3.227 -1.672 1.00 0.52 C ATOM 1546 CG2 ILE A 96 5.873 -2.408 -3.976 1.00 0.76 C ATOM 1547 CD1 ILE A 96 6.081 -2.016 -0.833 1.00 0.48 C ATOM 0 H ILE A 96 7.436 -5.345 -2.018 1.00 0.43 H new ATOM 0 HA ILE A 96 7.429 -4.164 -4.719 1.00 0.50 H new ATOM 0 HB ILE A 96 7.707 -2.064 -2.934 1.00 0.58 H new ATOM 0 HG12 ILE A 96 5.537 -3.841 -1.796 1.00 0.52 H new ATOM 0 HG13 ILE A 96 7.160 -3.832 -1.136 1.00 0.52 H new ATOM 0 HG21 ILE A 96 5.364 -1.555 -3.527 1.00 0.76 H new ATOM 0 HG22 ILE A 96 6.294 -2.114 -4.937 1.00 0.76 H new ATOM 0 HG23 ILE A 96 5.160 -3.219 -4.125 1.00 0.76 H new ATOM 0 HD11 ILE A 96 5.691 -2.341 0.131 1.00 0.48 H new ATOM 0 HD12 ILE A 96 6.975 -1.412 -0.678 1.00 0.48 H new ATOM 0 HD13 ILE A 96 5.326 -1.421 -1.348 1.00 0.48 H new ATOM 1559 N LYS A 97 9.675 -3.144 -2.556 1.00 0.66 N ATOM 1560 CA LYS A 97 11.097 -2.865 -2.347 1.00 0.66 C ATOM 1561 C LYS A 97 11.669 -1.985 -3.459 1.00 0.82 C ATOM 1562 O LYS A 97 11.926 -0.799 -3.254 1.00 1.43 O ATOM 1563 CB LYS A 97 11.894 -4.170 -2.255 1.00 0.74 C ATOM 1564 CG LYS A 97 11.367 -5.135 -1.206 1.00 1.33 C ATOM 1565 CD LYS A 97 12.444 -5.509 -0.201 1.00 1.77 C ATOM 1566 CE LYS A 97 11.907 -5.500 1.221 1.00 2.29 C ATOM 1567 NZ LYS A 97 12.579 -6.515 2.077 1.00 2.85 N ATOM 0 H LYS A 97 9.063 -2.738 -1.849 1.00 0.66 H new ATOM 0 HA LYS A 97 11.186 -2.322 -1.406 1.00 0.66 H new ATOM 0 HB2 LYS A 97 11.882 -4.662 -3.227 1.00 0.74 H new ATOM 0 HB3 LYS A 97 12.934 -3.935 -2.030 1.00 0.74 H new ATOM 0 HG2 LYS A 97 10.523 -4.682 -0.685 1.00 1.33 H new ATOM 0 HG3 LYS A 97 10.994 -6.036 -1.694 1.00 1.33 H new ATOM 0 HD2 LYS A 97 12.835 -6.499 -0.437 1.00 1.77 H new ATOM 0 HD3 LYS A 97 13.276 -4.810 -0.281 1.00 1.77 H new ATOM 0 HE2 LYS A 97 12.047 -4.510 1.655 1.00 2.29 H new ATOM 0 HE3 LYS A 97 10.834 -5.692 1.205 1.00 2.29 H new ATOM 0 HZ1 LYS A 97 11.875 -7.196 2.425 1.00 2.85 H new ATOM 0 HZ2 LYS A 97 13.300 -7.016 1.520 1.00 2.85 H new ATOM 0 HZ3 LYS A 97 13.033 -6.042 2.885 1.00 2.85 H new ATOM 1581 N ASP A 98 11.868 -2.575 -4.634 1.00 0.74 N ATOM 1582 CA ASP A 98 12.420 -1.855 -5.781 1.00 0.85 C ATOM 1583 C ASP A 98 11.476 -0.760 -6.283 1.00 0.73 C ATOM 1584 O ASP A 98 11.712 -0.169 -7.337 1.00 0.84 O ATOM 1585 CB ASP A 98 12.730 -2.832 -6.916 1.00 1.04 C ATOM 1586 CG ASP A 98 11.772 -4.006 -6.950 1.00 1.30 C ATOM 1587 OD1 ASP A 98 12.012 -4.990 -6.220 1.00 1.63 O ATOM 1588 OD2 ASP A 98 10.781 -3.942 -7.707 1.00 1.64 O ATOM 0 H ASP A 98 11.654 -3.555 -4.819 1.00 0.74 H new ATOM 0 HA ASP A 98 13.339 -1.372 -5.449 1.00 0.85 H new ATOM 0 HB2 ASP A 98 12.686 -2.303 -7.868 1.00 1.04 H new ATOM 0 HB3 ASP A 98 13.749 -3.202 -6.804 1.00 1.04 H new ATOM 1593 N TYR A 99 10.410 -0.490 -5.533 1.00 0.60 N ATOM 1594 CA TYR A 99 9.447 0.538 -5.918 1.00 0.64 C ATOM 1595 C TYR A 99 9.541 1.746 -4.991 1.00 0.78 C ATOM 1596 O TYR A 99 9.049 2.828 -5.312 1.00 1.08 O ATOM 1597 CB TYR A 99 8.025 -0.025 -5.893 1.00 0.63 C ATOM 1598 CG TYR A 99 7.743 -1.008 -7.007 1.00 0.65 C ATOM 1599 CD1 TYR A 99 7.992 -2.364 -6.842 1.00 0.75 C ATOM 1600 CD2 TYR A 99 7.228 -0.577 -8.222 1.00 0.74 C ATOM 1601 CE1 TYR A 99 7.737 -3.265 -7.858 1.00 0.92 C ATOM 1602 CE2 TYR A 99 6.969 -1.472 -9.244 1.00 0.84 C ATOM 1603 CZ TYR A 99 7.225 -2.814 -9.056 1.00 0.93 C ATOM 1604 OH TYR A 99 6.969 -3.707 -10.072 1.00 1.13 O ATOM 0 H TYR A 99 10.192 -0.967 -4.658 1.00 0.60 H new ATOM 0 HA TYR A 99 9.685 0.858 -6.932 1.00 0.64 H new ATOM 0 HB2 TYR A 99 7.854 -0.516 -4.935 1.00 0.63 H new ATOM 0 HB3 TYR A 99 7.315 0.800 -5.959 1.00 0.63 H new ATOM 0 HD1 TYR A 99 8.392 -2.720 -5.904 1.00 0.75 H new ATOM 0 HD2 TYR A 99 7.026 0.473 -8.371 1.00 0.74 H new ATOM 0 HE1 TYR A 99 7.938 -4.316 -7.715 1.00 0.92 H new ATOM 0 HE2 TYR A 99 6.569 -1.122 -10.184 1.00 0.84 H new ATOM 0 HH TYR A 99 6.974 -4.619 -9.715 1.00 1.13 H new ATOM 1614 N VAL A 100 10.180 1.551 -3.843 1.00 0.68 N ATOM 1615 CA VAL A 100 10.343 2.622 -2.864 1.00 0.84 C ATOM 1616 C VAL A 100 11.740 3.239 -2.959 1.00 1.12 C ATOM 1617 O VAL A 100 12.345 3.245 -4.032 1.00 1.37 O ATOM 1618 CB VAL A 100 10.079 2.117 -1.424 1.00 0.72 C ATOM 1619 CG1 VAL A 100 8.803 2.730 -0.873 1.00 0.99 C ATOM 1620 CG2 VAL A 100 10.000 0.597 -1.381 1.00 0.84 C ATOM 0 H VAL A 100 10.594 0.661 -3.566 1.00 0.68 H new ATOM 0 HA VAL A 100 9.605 3.390 -3.095 1.00 0.84 H new ATOM 0 HB VAL A 100 10.916 2.429 -0.799 1.00 0.72 H new ATOM 0 HG11 VAL A 100 8.632 2.365 0.140 1.00 0.99 H new ATOM 0 HG12 VAL A 100 8.899 3.816 -0.856 1.00 0.99 H new ATOM 0 HG13 VAL A 100 7.962 2.450 -1.507 1.00 0.99 H new ATOM 0 HG21 VAL A 100 9.814 0.271 -0.358 1.00 0.84 H new ATOM 0 HG22 VAL A 100 9.188 0.257 -2.024 1.00 0.84 H new ATOM 0 HG23 VAL A 100 10.941 0.174 -1.731 1.00 0.84 H new