USER MOD reduce.3.24.130724 H: found=0, std=0, add=725, rem=0, adj=15 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 : no HD1:sc= -0.0148 X(o=-0.023,f=0.17) USER MOD Set 1.2: A 79 THR OG1 : rot -130:sc=-0.00775 USER MOD Set 2.1: A 47 GLN : amide:sc= 0 X(o=-0.43,f=-0.49) USER MOD Set 2.2: A 72 GLN : amide:sc= -0.425 K(o=-0.43,f=-1.5) USER MOD Single : A 11 MET CE :methyl -158:sc= 0 (180deg=-0.531) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 25 CYS SG : rot 71:sc= -0.362 USER MOD Single : A 27 HIS :FLIP no HD1:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.087 X(o=-0.087,f=-0.4) USER MOD Single : A 36 GLN :FLIP amide:sc= -1.96 F(o=-3.9!,f=-2) USER MOD Single : A 39 THR OG1 : rot 87:sc= 0.335 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 X(o=0,f=-0.029) USER MOD Single : A 52 SER OG : rot -25:sc= 0.35 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) 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 29:sc= 0.0375 USER MOD Single : A 62 SER OG : rot 180:sc= -0.129 USER MOD Single : A 63 ASN : amide:sc= -0.183 X(o=-0.18,f=-0.18) USER MOD Single : A 67 ASN : 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= -0.164 K(o=-0.16,f=-1.4!) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 GLN : amide:sc= 0 K(o=0,f=-0.9) 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 X(o=0,f=0) USER MOD Single : A 91 ASN : amide:sc= -0.167 K(o=-0.17,f=-2.2!) USER MOD Single : A 93 MET CE :methyl 167:sc= -0.0128 (180deg=-0.249) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 TYR OH : rot 130:sc= -2.54! USER MOD ----------------------------------------------------------------- ATOM 144 N MET A 11 8.652 7.826 -5.765 1.00 0.77 N ATOM 145 CA MET A 11 7.724 7.836 -6.891 1.00 0.68 C ATOM 146 C MET A 11 6.282 7.718 -6.410 1.00 0.61 C ATOM 147 O MET A 11 5.937 6.798 -5.668 1.00 0.63 O ATOM 148 CB MET A 11 8.044 6.696 -7.858 1.00 0.70 C ATOM 149 CG MET A 11 8.201 5.345 -7.179 1.00 0.72 C ATOM 150 SD MET A 11 6.761 4.284 -7.405 1.00 1.23 S ATOM 151 CE MET A 11 7.384 3.118 -8.612 1.00 0.74 C ATOM 0 HA MET A 11 7.839 8.787 -7.412 1.00 0.68 H new ATOM 0 HB2 MET A 11 7.250 6.629 -8.602 1.00 0.70 H new ATOM 0 HB3 MET A 11 8.963 6.933 -8.393 1.00 0.70 H new ATOM 0 HG2 MET A 11 9.083 4.843 -7.576 1.00 0.72 H new ATOM 0 HG3 MET A 11 8.373 5.496 -6.113 1.00 0.72 H new ATOM 0 HE1 MET A 11 6.548 2.658 -9.139 1.00 0.74 H new ATOM 0 HE2 MET A 11 8.021 3.639 -9.327 1.00 0.74 H new ATOM 0 HE3 MET A 11 7.963 2.345 -8.106 1.00 0.74 H new ATOM 161 N ALA A 12 5.447 8.663 -6.832 1.00 0.57 N ATOM 162 CA ALA A 12 4.038 8.668 -6.454 1.00 0.56 C ATOM 163 C ALA A 12 3.386 7.325 -6.746 1.00 0.48 C ATOM 164 O ALA A 12 3.724 6.655 -7.723 1.00 0.46 O ATOM 165 CB ALA A 12 3.303 9.784 -7.181 1.00 0.62 C ATOM 0 H ALA A 12 5.723 9.436 -7.437 1.00 0.57 H new ATOM 0 HA ALA A 12 3.975 8.844 -5.380 1.00 0.56 H new ATOM 0 HB1 ALA A 12 2.252 9.777 -6.891 1.00 0.62 H new ATOM 0 HB2 ALA A 12 3.746 10.744 -6.917 1.00 0.62 H new ATOM 0 HB3 ALA A 12 3.383 9.631 -8.257 1.00 0.62 H new ATOM 171 N ILE A 13 2.452 6.941 -5.886 1.00 0.46 N ATOM 172 CA ILE A 13 1.734 5.686 -6.035 1.00 0.44 C ATOM 173 C ILE A 13 1.109 5.581 -7.427 1.00 0.43 C ATOM 174 O ILE A 13 0.923 4.484 -7.955 1.00 0.45 O ATOM 175 CB ILE A 13 0.644 5.557 -4.948 1.00 0.48 C ATOM 176 CG1 ILE A 13 1.232 4.929 -3.684 1.00 0.65 C ATOM 177 CG2 ILE A 13 -0.544 4.743 -5.442 1.00 0.54 C ATOM 178 CD1 ILE A 13 0.771 5.596 -2.408 1.00 0.58 C ATOM 0 H ILE A 13 2.173 7.488 -5.071 1.00 0.46 H new ATOM 0 HA ILE A 13 2.446 4.869 -5.916 1.00 0.44 H new ATOM 0 HB ILE A 13 0.284 6.559 -4.714 1.00 0.48 H new ATOM 0 HG12 ILE A 13 0.960 3.874 -3.652 1.00 0.65 H new ATOM 0 HG13 ILE A 13 2.320 4.976 -3.737 1.00 0.65 H new ATOM 0 HG21 ILE A 13 -1.291 4.673 -4.651 1.00 0.54 H new ATOM 0 HG22 ILE A 13 -0.982 5.230 -6.313 1.00 0.54 H new ATOM 0 HG23 ILE A 13 -0.211 3.742 -5.716 1.00 0.54 H new ATOM 0 HD11 ILE A 13 1.227 5.099 -1.552 1.00 0.58 H new ATOM 0 HD12 ILE A 13 1.067 6.645 -2.418 1.00 0.58 H new ATOM 0 HD13 ILE A 13 -0.314 5.526 -2.332 1.00 0.58 H new ATOM 190 N ARG A 14 0.795 6.733 -8.015 1.00 0.47 N ATOM 191 CA ARG A 14 0.197 6.776 -9.346 1.00 0.53 C ATOM 192 C ARG A 14 1.058 6.011 -10.347 1.00 0.51 C ATOM 193 O ARG A 14 0.542 5.287 -11.199 1.00 0.66 O ATOM 194 CB ARG A 14 0.024 8.228 -9.801 1.00 0.62 C ATOM 195 CG ARG A 14 -0.334 8.375 -11.274 1.00 1.28 C ATOM 196 CD ARG A 14 0.840 8.906 -12.081 1.00 1.42 C ATOM 197 NE ARG A 14 0.535 8.980 -13.509 1.00 1.82 N ATOM 198 CZ ARG A 14 0.123 10.087 -14.120 1.00 2.23 C ATOM 199 NH1 ARG A 14 -0.040 11.209 -13.431 1.00 2.63 N ATOM 200 NH2 ARG A 14 -0.127 10.075 -15.422 1.00 2.82 N ATOM 0 H ARG A 14 0.945 7.648 -7.591 1.00 0.47 H new ATOM 0 HA ARG A 14 -0.783 6.301 -9.299 1.00 0.53 H new ATOM 0 HB2 ARG A 14 -0.755 8.697 -9.199 1.00 0.62 H new ATOM 0 HB3 ARG A 14 0.948 8.772 -9.606 1.00 0.62 H new ATOM 0 HG2 ARG A 14 -0.644 7.409 -11.673 1.00 1.28 H new ATOM 0 HG3 ARG A 14 -1.184 9.050 -11.378 1.00 1.28 H new ATOM 0 HD2 ARG A 14 1.112 9.897 -11.717 1.00 1.42 H new ATOM 0 HD3 ARG A 14 1.706 8.262 -11.928 1.00 1.42 H new ATOM 0 HE ARG A 14 0.644 8.134 -14.069 1.00 1.82 H new ATOM 0 HH11 ARG A 14 0.151 11.225 -12.429 1.00 2.63 H new ATOM 0 HH12 ARG A 14 -0.356 12.056 -13.903 1.00 2.63 H new ATOM 0 HH21 ARG A 14 -0.003 9.215 -15.957 1.00 2.82 H new ATOM 0 HH22 ARG A 14 -0.443 10.925 -15.889 1.00 2.82 H new ATOM 214 N LEU A 15 2.373 6.175 -10.234 1.00 0.43 N ATOM 215 CA LEU A 15 3.307 5.499 -11.126 1.00 0.46 C ATOM 216 C LEU A 15 3.240 3.988 -10.931 1.00 0.42 C ATOM 217 O LEU A 15 3.329 3.226 -11.893 1.00 0.44 O ATOM 218 CB LEU A 15 4.733 5.995 -10.882 1.00 0.54 C ATOM 219 CG LEU A 15 5.572 6.199 -12.145 1.00 0.64 C ATOM 220 CD1 LEU A 15 6.496 7.396 -11.987 1.00 1.44 C ATOM 221 CD2 LEU A 15 6.371 4.944 -12.462 1.00 1.51 C ATOM 0 H LEU A 15 2.815 6.770 -9.533 1.00 0.43 H new ATOM 0 HA LEU A 15 3.024 5.731 -12.153 1.00 0.46 H new ATOM 0 HB2 LEU A 15 4.685 6.939 -10.339 1.00 0.54 H new ATOM 0 HB3 LEU A 15 5.244 5.281 -10.236 1.00 0.54 H new ATOM 0 HG LEU A 15 4.897 6.397 -12.978 1.00 0.64 H new ATOM 0 HD11 LEU A 15 7.084 7.524 -12.896 1.00 1.44 H new ATOM 0 HD12 LEU A 15 5.903 8.293 -11.809 1.00 1.44 H new ATOM 0 HD13 LEU A 15 7.165 7.230 -11.142 1.00 1.44 H new ATOM 0 HD21 LEU A 15 6.962 5.107 -13.363 1.00 1.51 H new ATOM 0 HD22 LEU A 15 7.036 4.716 -11.629 1.00 1.51 H new ATOM 0 HD23 LEU A 15 5.689 4.109 -12.621 1.00 1.51 H new ATOM 233 N LEU A 16 3.085 3.564 -9.677 1.00 0.38 N ATOM 234 CA LEU A 16 2.999 2.144 -9.352 1.00 0.38 C ATOM 235 C LEU A 16 1.947 1.451 -10.218 1.00 0.36 C ATOM 236 O LEU A 16 0.750 1.696 -10.059 1.00 0.35 O ATOM 237 CB LEU A 16 2.656 1.958 -7.869 1.00 0.39 C ATOM 238 CG LEU A 16 3.347 0.779 -7.176 1.00 0.67 C ATOM 239 CD1 LEU A 16 2.929 -0.539 -7.809 1.00 0.92 C ATOM 240 CD2 LEU A 16 4.859 0.939 -7.229 1.00 0.93 C ATOM 0 H LEU A 16 3.017 4.185 -8.871 1.00 0.38 H new ATOM 0 HA LEU A 16 3.969 1.691 -9.554 1.00 0.38 H new ATOM 0 HB2 LEU A 16 2.915 2.873 -7.336 1.00 0.39 H new ATOM 0 HB3 LEU A 16 1.577 1.830 -7.777 1.00 0.39 H new ATOM 0 HG LEU A 16 3.037 0.770 -6.131 1.00 0.67 H new ATOM 0 HD11 LEU A 16 3.432 -1.362 -7.301 1.00 0.92 H new ATOM 0 HD12 LEU A 16 1.850 -0.661 -7.717 1.00 0.92 H new ATOM 0 HD13 LEU A 16 3.206 -0.540 -8.863 1.00 0.92 H new ATOM 0 HD21 LEU A 16 5.332 0.092 -6.732 1.00 0.93 H new ATOM 0 HD22 LEU A 16 5.185 0.978 -8.269 1.00 0.93 H new ATOM 0 HD23 LEU A 16 5.145 1.862 -6.725 1.00 0.93 H new ATOM 252 N PRO A 17 2.373 0.577 -11.151 1.00 0.38 N ATOM 253 CA PRO A 17 1.451 -0.141 -12.039 1.00 0.40 C ATOM 254 C PRO A 17 0.387 -0.916 -11.270 1.00 0.35 C ATOM 255 O PRO A 17 0.703 -1.749 -10.420 1.00 0.35 O ATOM 256 CB PRO A 17 2.363 -1.104 -12.804 1.00 0.46 C ATOM 257 CG PRO A 17 3.711 -0.475 -12.747 1.00 0.48 C ATOM 258 CD PRO A 17 3.781 0.219 -11.418 1.00 0.43 C ATOM 0 HA PRO A 17 0.896 0.542 -12.682 1.00 0.40 H new ATOM 0 HB2 PRO A 17 2.368 -2.093 -12.346 1.00 0.46 H new ATOM 0 HB3 PRO A 17 2.029 -1.232 -13.834 1.00 0.46 H new ATOM 0 HG2 PRO A 17 4.497 -1.225 -12.839 1.00 0.48 H new ATOM 0 HG3 PRO A 17 3.848 0.232 -13.565 1.00 0.48 H new ATOM 0 HD2 PRO A 17 4.185 -0.433 -10.644 1.00 0.43 H new ATOM 0 HD3 PRO A 17 4.420 1.101 -11.457 1.00 0.43 H new ATOM 266 N LEU A 18 -0.877 -0.633 -11.575 1.00 0.40 N ATOM 267 CA LEU A 18 -1.994 -1.305 -10.918 1.00 0.41 C ATOM 268 C LEU A 18 -1.942 -2.822 -11.131 1.00 0.36 C ATOM 269 O LEU A 18 -2.110 -3.583 -10.178 1.00 0.37 O ATOM 270 CB LEU A 18 -3.329 -0.749 -11.427 1.00 0.51 C ATOM 271 CG LEU A 18 -4.152 0.034 -10.397 1.00 0.76 C ATOM 272 CD1 LEU A 18 -4.468 -0.832 -9.186 1.00 1.36 C ATOM 273 CD2 LEU A 18 -3.421 1.299 -9.973 1.00 1.64 C ATOM 0 H LEU A 18 -1.153 0.057 -12.273 1.00 0.40 H new ATOM 0 HA LEU A 18 -1.911 -1.111 -9.849 1.00 0.41 H new ATOM 0 HB2 LEU A 18 -3.131 -0.098 -12.279 1.00 0.51 H new ATOM 0 HB3 LEU A 18 -3.933 -1.579 -11.794 1.00 0.51 H new ATOM 0 HG LEU A 18 -5.093 0.322 -10.865 1.00 0.76 H new ATOM 0 HD11 LEU A 18 -5.052 -0.255 -8.469 1.00 1.36 H new ATOM 0 HD12 LEU A 18 -5.040 -1.705 -9.502 1.00 1.36 H new ATOM 0 HD13 LEU A 18 -3.538 -1.157 -8.719 1.00 1.36 H new ATOM 0 HD21 LEU A 18 -4.023 1.839 -9.242 1.00 1.64 H new ATOM 0 HD22 LEU A 18 -2.462 1.033 -9.528 1.00 1.64 H new ATOM 0 HD23 LEU A 18 -3.254 1.932 -10.844 1.00 1.64 H new ATOM 285 N PRO A 19 -1.719 -3.293 -12.382 1.00 0.36 N ATOM 286 CA PRO A 19 -1.651 -4.730 -12.678 1.00 0.41 C ATOM 287 C PRO A 19 -0.741 -5.482 -11.712 1.00 0.39 C ATOM 288 O PRO A 19 -0.980 -6.650 -11.404 1.00 0.44 O ATOM 289 CB PRO A 19 -1.079 -4.773 -14.094 1.00 0.49 C ATOM 290 CG PRO A 19 -1.509 -3.489 -14.710 1.00 0.59 C ATOM 291 CD PRO A 19 -1.521 -2.475 -13.598 1.00 0.40 C ATOM 0 HA PRO A 19 -2.624 -5.211 -12.581 1.00 0.41 H new ATOM 0 HB2 PRO A 19 0.007 -4.862 -14.080 1.00 0.49 H new ATOM 0 HB3 PRO A 19 -1.462 -5.628 -14.651 1.00 0.49 H new ATOM 0 HG2 PRO A 19 -0.824 -3.189 -15.503 1.00 0.59 H new ATOM 0 HG3 PRO A 19 -2.497 -3.585 -15.161 1.00 0.59 H new ATOM 0 HD2 PRO A 19 -0.587 -1.915 -13.556 1.00 0.40 H new ATOM 0 HD3 PRO A 19 -2.323 -1.748 -13.727 1.00 0.40 H new ATOM 299 N VAL A 20 0.302 -4.808 -11.238 1.00 0.38 N ATOM 300 CA VAL A 20 1.241 -5.415 -10.302 1.00 0.44 C ATOM 301 C VAL A 20 0.730 -5.289 -8.871 1.00 0.42 C ATOM 302 O VAL A 20 0.966 -6.162 -8.037 1.00 0.46 O ATOM 303 CB VAL A 20 2.636 -4.768 -10.399 1.00 0.51 C ATOM 304 CG1 VAL A 20 3.619 -5.474 -9.478 1.00 0.65 C ATOM 305 CG2 VAL A 20 3.134 -4.789 -11.837 1.00 0.56 C ATOM 0 H VAL A 20 0.518 -3.843 -11.486 1.00 0.38 H new ATOM 0 HA VAL A 20 1.326 -6.468 -10.570 1.00 0.44 H new ATOM 0 HB VAL A 20 2.557 -3.729 -10.079 1.00 0.51 H new ATOM 0 HG11 VAL A 20 4.598 -5.002 -9.561 1.00 0.65 H new ATOM 0 HG12 VAL A 20 3.268 -5.403 -8.448 1.00 0.65 H new ATOM 0 HG13 VAL A 20 3.696 -6.523 -9.764 1.00 0.65 H new ATOM 0 HG21 VAL A 20 4.120 -4.328 -11.887 1.00 0.56 H new ATOM 0 HG22 VAL A 20 3.197 -5.820 -12.185 1.00 0.56 H new ATOM 0 HG23 VAL A 20 2.442 -4.234 -12.470 1.00 0.56 H new ATOM 315 N ARG A 21 0.028 -4.192 -8.597 1.00 0.42 N ATOM 316 CA ARG A 21 -0.530 -3.949 -7.273 1.00 0.46 C ATOM 317 C ARG A 21 -1.466 -5.081 -6.864 1.00 0.39 C ATOM 318 O ARG A 21 -1.515 -5.469 -5.697 1.00 0.38 O ATOM 319 CB ARG A 21 -1.295 -2.625 -7.258 1.00 0.54 C ATOM 320 CG ARG A 21 -0.405 -1.405 -7.420 1.00 1.17 C ATOM 321 CD ARG A 21 -0.216 -0.674 -6.101 1.00 0.77 C ATOM 322 NE ARG A 21 0.028 -1.596 -4.993 1.00 1.75 N ATOM 323 CZ ARG A 21 1.118 -1.563 -4.233 1.00 2.57 C ATOM 324 NH1 ARG A 21 2.061 -0.656 -4.456 1.00 2.82 N ATOM 325 NH2 ARG A 21 1.267 -2.438 -3.248 1.00 3.62 N ATOM 0 H ARG A 21 -0.167 -3.457 -9.277 1.00 0.42 H new ATOM 0 HA ARG A 21 0.295 -3.900 -6.562 1.00 0.46 H new ATOM 0 HB2 ARG A 21 -2.034 -2.633 -8.059 1.00 0.54 H new ATOM 0 HB3 ARG A 21 -1.843 -2.542 -6.319 1.00 0.54 H new ATOM 0 HG2 ARG A 21 0.566 -1.711 -7.810 1.00 1.17 H new ATOM 0 HG3 ARG A 21 -0.844 -0.728 -8.153 1.00 1.17 H new ATOM 0 HD2 ARG A 21 0.621 0.019 -6.187 1.00 0.77 H new ATOM 0 HD3 ARG A 21 -1.103 -0.077 -5.887 1.00 0.77 H new ATOM 0 HE ARG A 21 -0.678 -2.304 -4.792 1.00 1.75 H new ATOM 0 HH11 ARG A 21 1.951 0.019 -5.213 1.00 2.82 H new ATOM 0 HH12 ARG A 21 2.896 -0.634 -3.871 1.00 2.82 H new ATOM 0 HH21 ARG A 21 0.545 -3.137 -3.073 1.00 3.62 H new ATOM 0 HH22 ARG A 21 2.104 -2.412 -2.665 1.00 3.62 H new ATOM 339 N ALA A 22 -2.207 -5.603 -7.837 1.00 0.40 N ATOM 340 CA ALA A 22 -3.151 -6.687 -7.592 1.00 0.40 C ATOM 341 C ALA A 22 -2.465 -7.899 -6.968 1.00 0.35 C ATOM 342 O ALA A 22 -3.108 -8.709 -6.299 1.00 0.37 O ATOM 343 CB ALA A 22 -3.838 -7.079 -8.890 1.00 0.48 C ATOM 0 H ALA A 22 -2.171 -5.290 -8.807 1.00 0.40 H new ATOM 0 HA ALA A 22 -3.897 -6.330 -6.882 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.542 -7.889 -8.699 1.00 0.48 H new ATOM 0 HB2 ALA A 22 -4.375 -6.219 -9.292 1.00 0.48 H new ATOM 0 HB3 ALA A 22 -3.091 -7.410 -9.612 1.00 0.48 H new ATOM 349 N GLN A 23 -1.160 -8.019 -7.189 1.00 0.36 N ATOM 350 CA GLN A 23 -0.394 -9.136 -6.647 1.00 0.39 C ATOM 351 C GLN A 23 -0.306 -9.050 -5.127 1.00 0.34 C ATOM 352 O GLN A 23 -0.494 -10.047 -4.430 1.00 0.42 O ATOM 353 CB GLN A 23 1.012 -9.158 -7.248 1.00 0.49 C ATOM 354 CG GLN A 23 1.030 -9.418 -8.745 1.00 0.96 C ATOM 355 CD GLN A 23 1.013 -10.898 -9.079 1.00 1.44 C ATOM 356 OE1 GLN A 23 -0.022 -11.556 -8.977 1.00 2.14 O ATOM 357 NE2 GLN A 23 2.162 -11.426 -9.480 1.00 2.10 N ATOM 0 H GLN A 23 -0.611 -7.358 -7.739 1.00 0.36 H new ATOM 0 HA GLN A 23 -0.910 -10.059 -6.912 1.00 0.39 H new ATOM 0 HB2 GLN A 23 1.499 -8.203 -7.048 1.00 0.49 H new ATOM 0 HB3 GLN A 23 1.600 -9.927 -6.747 1.00 0.49 H new ATOM 0 HG2 GLN A 23 0.167 -8.935 -9.205 1.00 0.96 H new ATOM 0 HG3 GLN A 23 1.919 -8.961 -9.179 1.00 0.96 H new ATOM 0 HE21 GLN A 23 2.995 -10.842 -9.550 1.00 2.10 H new ATOM 0 HE22 GLN A 23 2.212 -12.416 -9.719 1.00 2.10 H new ATOM 366 N LEU A 24 -0.020 -7.854 -4.619 1.00 0.29 N ATOM 367 CA LEU A 24 0.089 -7.643 -3.181 1.00 0.30 C ATOM 368 C LEU A 24 -1.291 -7.486 -2.551 1.00 0.30 C ATOM 369 O LEU A 24 -1.513 -7.896 -1.412 1.00 0.31 O ATOM 370 CB LEU A 24 0.947 -6.404 -2.885 1.00 0.38 C ATOM 371 CG LEU A 24 1.284 -6.157 -1.411 1.00 0.43 C ATOM 372 CD1 LEU A 24 0.182 -5.346 -0.748 1.00 1.51 C ATOM 373 CD2 LEU A 24 1.523 -7.471 -0.681 1.00 1.40 C ATOM 0 H LEU A 24 0.140 -7.019 -5.182 1.00 0.29 H new ATOM 0 HA LEU A 24 0.571 -8.518 -2.745 1.00 0.30 H new ATOM 0 HB2 LEU A 24 1.881 -6.492 -3.441 1.00 0.38 H new ATOM 0 HB3 LEU A 24 0.428 -5.527 -3.270 1.00 0.38 H new ATOM 0 HG LEU A 24 2.208 -5.581 -1.357 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.434 -5.178 0.299 1.00 1.51 H new ATOM 0 HD12 LEU A 24 0.080 -4.387 -1.256 1.00 1.51 H new ATOM 0 HD13 LEU A 24 -0.760 -5.891 -0.811 1.00 1.51 H new ATOM 0 HD21 LEU A 24 1.760 -7.269 0.363 1.00 1.40 H new ATOM 0 HD22 LEU A 24 0.625 -8.087 -0.737 1.00 1.40 H new ATOM 0 HD23 LEU A 24 2.355 -8.000 -1.146 1.00 1.40 H new ATOM 385 N CYS A 25 -2.216 -6.893 -3.300 1.00 0.34 N ATOM 386 CA CYS A 25 -3.574 -6.683 -2.811 1.00 0.39 C ATOM 387 C CYS A 25 -4.220 -8.015 -2.455 1.00 0.39 C ATOM 388 O CYS A 25 -4.886 -8.141 -1.427 1.00 0.42 O ATOM 389 CB CYS A 25 -4.412 -5.958 -3.865 1.00 0.47 C ATOM 390 SG CYS A 25 -3.901 -4.249 -4.165 1.00 0.55 S ATOM 0 H CYS A 25 -2.050 -6.550 -4.246 1.00 0.34 H new ATOM 0 HA CYS A 25 -3.527 -6.065 -1.914 1.00 0.39 H new ATOM 0 HB2 CYS A 25 -4.357 -6.512 -4.802 1.00 0.47 H new ATOM 0 HB3 CYS A 25 -5.456 -5.964 -3.551 1.00 0.47 H new ATOM 0 HG CYS A 25 -2.759 -4.240 -4.786 1.00 0.55 H new ATOM 396 N ALA A 26 -4.020 -9.004 -3.316 1.00 0.40 N ATOM 397 CA ALA A 26 -4.567 -10.336 -3.095 1.00 0.45 C ATOM 398 C ALA A 26 -4.002 -10.946 -1.819 1.00 0.42 C ATOM 399 O ALA A 26 -4.729 -11.540 -1.023 1.00 0.46 O ATOM 400 CB ALA A 26 -4.254 -11.228 -4.284 1.00 0.52 C ATOM 0 H ALA A 26 -3.481 -8.908 -4.177 1.00 0.40 H new ATOM 0 HA ALA A 26 -5.648 -10.253 -2.985 1.00 0.45 H new ATOM 0 HB1 ALA A 26 -4.666 -12.222 -4.111 1.00 0.52 H new ATOM 0 HB2 ALA A 26 -4.697 -10.803 -5.184 1.00 0.52 H new ATOM 0 HB3 ALA A 26 -3.174 -11.300 -4.410 1.00 0.52 H new ATOM 406 N HIS A 27 -2.694 -10.795 -1.638 1.00 0.37 N ATOM 407 CA HIS A 27 -2.005 -11.329 -0.470 1.00 0.37 C ATOM 408 C HIS A 27 -2.554 -10.731 0.825 1.00 0.38 C ATOM 409 O HIS A 27 -2.926 -11.459 1.745 1.00 0.44 O ATOM 410 CB HIS A 27 -0.506 -11.044 -0.586 1.00 0.37 C ATOM 411 CG HIS A 27 0.281 -11.436 0.627 1.00 0.42 C ATOM 412 ND1 HIS A 27 0.725 -10.702 1.675 1.00 0.62 N flip ATOM 413 CD2 HIS A 27 0.705 -12.728 0.862 1.00 0.55 C flip ATOM 414 CE1 HIS A 27 1.401 -11.554 2.514 1.00 0.72 C flip ATOM 415 NE2 HIS A 27 1.373 -12.770 2.001 1.00 0.68 N flip ATOM 0 H HIS A 27 -2.086 -10.302 -2.292 1.00 0.37 H new ATOM 0 HA HIS A 27 -2.173 -12.405 -0.436 1.00 0.37 H new ATOM 0 HB2 HIS A 27 -0.111 -11.576 -1.451 1.00 0.37 H new ATOM 0 HB3 HIS A 27 -0.362 -9.980 -0.773 1.00 0.37 H new ATOM 0 HD2 HIS A 27 0.520 -13.573 0.216 1.00 0.55 H new ATOM 0 HE1 HIS A 27 1.878 -11.275 3.442 1.00 0.72 H new ATOM 0 HE2 HIS A 27 1.796 -13.601 2.414 1.00 0.68 H new ATOM 424 N LEU A 28 -2.598 -9.405 0.889 1.00 0.37 N ATOM 425 CA LEU A 28 -3.094 -8.709 2.072 1.00 0.45 C ATOM 426 C LEU A 28 -4.535 -9.101 2.385 1.00 0.49 C ATOM 427 O LEU A 28 -4.852 -9.500 3.505 1.00 0.51 O ATOM 428 CB LEU A 28 -2.999 -7.192 1.875 1.00 0.51 C ATOM 429 CG LEU A 28 -1.693 -6.546 2.354 1.00 0.56 C ATOM 430 CD1 LEU A 28 -1.593 -6.597 3.871 1.00 1.09 C ATOM 431 CD2 LEU A 28 -0.491 -7.225 1.715 1.00 0.99 C ATOM 0 H LEU A 28 -2.296 -8.789 0.134 1.00 0.37 H new ATOM 0 HA LEU A 28 -2.470 -9.003 2.916 1.00 0.45 H new ATOM 0 HB2 LEU A 28 -3.126 -6.972 0.815 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -3.831 -6.722 2.400 1.00 0.51 H new ATOM 0 HG LEU A 28 -1.698 -5.500 2.047 1.00 0.56 H new ATOM 0 HD11 LEU A 28 -0.659 -6.134 4.190 1.00 1.09 H new ATOM 0 HD12 LEU A 28 -2.433 -6.059 4.309 1.00 1.09 H new ATOM 0 HD13 LEU A 28 -1.614 -7.635 4.202 1.00 1.09 H new ATOM 0 HD21 LEU A 28 0.425 -6.751 2.068 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -0.482 -8.280 1.987 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -0.553 -7.130 0.631 1.00 0.99 H new ATOM 443 N ASP A 29 -5.406 -8.987 1.386 1.00 0.60 N ATOM 444 CA ASP A 29 -6.816 -9.325 1.556 1.00 0.69 C ATOM 445 C ASP A 29 -6.998 -10.812 1.845 1.00 0.57 C ATOM 446 O ASP A 29 -8.027 -11.226 2.380 1.00 0.55 O ATOM 447 CB ASP A 29 -7.612 -8.936 0.310 1.00 0.94 C ATOM 448 CG ASP A 29 -9.080 -9.298 0.425 1.00 0.97 C ATOM 449 OD1 ASP A 29 -9.817 -8.577 1.129 1.00 1.20 O ATOM 450 OD2 ASP A 29 -9.492 -10.304 -0.191 1.00 1.12 O ATOM 0 H ASP A 29 -5.160 -8.663 0.450 1.00 0.60 H new ATOM 0 HA ASP A 29 -7.191 -8.762 2.411 1.00 0.69 H new ATOM 0 HB2 ASP A 29 -7.517 -7.863 0.142 1.00 0.94 H new ATOM 0 HB3 ASP A 29 -7.185 -9.434 -0.561 1.00 0.94 H new ATOM 455 N ALA A 30 -5.999 -11.613 1.489 1.00 0.56 N ATOM 456 CA ALA A 30 -6.062 -13.052 1.716 1.00 0.58 C ATOM 457 C ALA A 30 -6.029 -13.366 3.206 1.00 0.46 C ATOM 458 O ALA A 30 -6.679 -14.304 3.668 1.00 0.54 O ATOM 459 CB ALA A 30 -4.920 -13.757 0.999 1.00 0.68 C ATOM 0 H ALA A 30 -5.139 -11.292 1.044 1.00 0.56 H new ATOM 0 HA ALA A 30 -7.005 -13.419 1.310 1.00 0.58 H new ATOM 0 HB1 ALA A 30 -4.984 -14.830 1.180 1.00 0.68 H new ATOM 0 HB2 ALA A 30 -4.989 -13.565 -0.072 1.00 0.68 H new ATOM 0 HB3 ALA A 30 -3.968 -13.382 1.374 1.00 0.68 H new ATOM 465 N LEU A 31 -5.267 -12.573 3.952 1.00 0.37 N ATOM 466 CA LEU A 31 -5.152 -12.755 5.394 1.00 0.40 C ATOM 467 C LEU A 31 -6.431 -12.318 6.100 1.00 0.40 C ATOM 468 O LEU A 31 -6.535 -12.402 7.323 1.00 0.45 O ATOM 469 CB LEU A 31 -3.963 -11.960 5.935 1.00 0.45 C ATOM 470 CG LEU A 31 -2.896 -12.797 6.642 1.00 0.64 C ATOM 471 CD1 LEU A 31 -1.529 -12.151 6.493 1.00 1.10 C ATOM 472 CD2 LEU A 31 -3.249 -12.976 8.111 1.00 1.16 C ATOM 0 H LEU A 31 -4.719 -11.797 3.581 1.00 0.37 H new ATOM 0 HA LEU A 31 -4.992 -13.815 5.590 1.00 0.40 H new ATOM 0 HB2 LEU A 31 -3.496 -11.426 5.108 1.00 0.45 H new ATOM 0 HB3 LEU A 31 -4.334 -11.208 6.631 1.00 0.45 H new ATOM 0 HG LEU A 31 -2.862 -13.781 6.175 1.00 0.64 H new ATOM 0 HD11 LEU A 31 -0.782 -12.760 7.002 1.00 1.10 H new ATOM 0 HD12 LEU A 31 -1.276 -12.075 5.436 1.00 1.10 H new ATOM 0 HD13 LEU A 31 -1.547 -11.155 6.934 1.00 1.10 H new ATOM 0 HD21 LEU A 31 -2.480 -13.574 8.600 1.00 1.16 H new ATOM 0 HD22 LEU A 31 -3.310 -12.000 8.592 1.00 1.16 H new ATOM 0 HD23 LEU A 31 -4.210 -13.483 8.195 1.00 1.16 H new ATOM 484 N ASP A 32 -7.401 -11.847 5.316 1.00 0.40 N ATOM 485 CA ASP A 32 -8.676 -11.391 5.859 1.00 0.46 C ATOM 486 C ASP A 32 -8.461 -10.271 6.871 1.00 0.46 C ATOM 487 O ASP A 32 -8.992 -10.311 7.982 1.00 0.57 O ATOM 488 CB ASP A 32 -9.427 -12.554 6.513 1.00 0.52 C ATOM 489 CG ASP A 32 -9.370 -13.820 5.679 1.00 1.20 C ATOM 490 OD1 ASP A 32 -8.421 -14.610 5.863 1.00 2.03 O ATOM 491 OD2 ASP A 32 -10.275 -14.020 4.841 1.00 1.57 O ATOM 0 H ASP A 32 -7.326 -11.772 4.302 1.00 0.40 H new ATOM 0 HA ASP A 32 -9.277 -11.004 5.036 1.00 0.46 H new ATOM 0 HB2 ASP A 32 -9.001 -12.751 7.497 1.00 0.52 H new ATOM 0 HB3 ASP A 32 -10.468 -12.270 6.667 1.00 0.52 H new ATOM 496 N VAL A 33 -7.679 -9.270 6.478 1.00 0.42 N ATOM 497 CA VAL A 33 -7.389 -8.139 7.349 1.00 0.43 C ATOM 498 C VAL A 33 -7.511 -6.815 6.599 1.00 0.42 C ATOM 499 O VAL A 33 -6.878 -5.826 6.965 1.00 0.52 O ATOM 500 CB VAL A 33 -5.976 -8.245 7.955 1.00 0.48 C ATOM 501 CG1 VAL A 33 -5.869 -9.467 8.856 1.00 0.54 C ATOM 502 CG2 VAL A 33 -4.922 -8.292 6.857 1.00 0.50 C ATOM 0 H VAL A 33 -7.235 -9.220 5.561 1.00 0.42 H new ATOM 0 HA VAL A 33 -8.125 -8.165 8.152 1.00 0.43 H new ATOM 0 HB VAL A 33 -5.797 -7.357 8.561 1.00 0.48 H new ATOM 0 HG11 VAL A 33 -4.864 -9.524 9.274 1.00 0.54 H new ATOM 0 HG12 VAL A 33 -6.595 -9.387 9.665 1.00 0.54 H new ATOM 0 HG13 VAL A 33 -6.072 -10.367 8.275 1.00 0.54 H new ATOM 0 HG21 VAL A 33 -3.932 -8.367 7.306 1.00 0.50 H new ATOM 0 HG22 VAL A 33 -5.098 -9.159 6.220 1.00 0.50 H new ATOM 0 HG23 VAL A 33 -4.981 -7.384 6.257 1.00 0.50 H new ATOM 512 N TRP A 34 -8.328 -6.802 5.549 1.00 0.39 N ATOM 513 CA TRP A 34 -8.528 -5.593 4.759 1.00 0.38 C ATOM 514 C TRP A 34 -9.049 -4.459 5.636 1.00 0.33 C ATOM 515 O TRP A 34 -8.800 -3.284 5.365 1.00 0.34 O ATOM 516 CB TRP A 34 -9.502 -5.860 3.609 1.00 0.40 C ATOM 517 CG TRP A 34 -10.895 -6.178 4.063 1.00 0.39 C ATOM 518 CD1 TRP A 34 -11.377 -7.399 4.438 1.00 0.47 C ATOM 519 CD2 TRP A 34 -11.986 -5.259 4.188 1.00 0.37 C ATOM 520 NE1 TRP A 34 -12.701 -7.296 4.788 1.00 0.50 N ATOM 521 CE2 TRP A 34 -13.098 -5.992 4.644 1.00 0.44 C ATOM 522 CE3 TRP A 34 -12.131 -3.887 3.960 1.00 0.38 C ATOM 523 CZ2 TRP A 34 -14.337 -5.399 4.875 1.00 0.50 C ATOM 524 CZ3 TRP A 34 -13.361 -3.300 4.190 1.00 0.45 C ATOM 525 CH2 TRP A 34 -14.450 -4.056 4.644 1.00 0.50 C ATOM 0 H TRP A 34 -8.859 -7.611 5.228 1.00 0.39 H new ATOM 0 HA TRP A 34 -7.566 -5.295 4.341 1.00 0.38 H new ATOM 0 HB2 TRP A 34 -9.532 -4.986 2.959 1.00 0.40 H new ATOM 0 HB3 TRP A 34 -9.126 -6.690 3.011 1.00 0.40 H new ATOM 0 HD1 TRP A 34 -10.801 -8.313 4.457 1.00 0.47 H new ATOM 0 HE1 TRP A 34 -13.293 -8.065 5.104 1.00 0.50 H new ATOM 0 HE3 TRP A 34 -11.297 -3.297 3.610 1.00 0.38 H new ATOM 0 HZ2 TRP A 34 -15.178 -5.979 5.224 1.00 0.50 H new ATOM 0 HZ3 TRP A 34 -13.485 -2.241 4.017 1.00 0.45 H new ATOM 0 HH2 TRP A 34 -15.398 -3.568 4.815 1.00 0.50 H new ATOM 536 N GLN A 35 -9.774 -4.824 6.689 1.00 0.32 N ATOM 537 CA GLN A 35 -10.328 -3.846 7.619 1.00 0.33 C ATOM 538 C GLN A 35 -9.215 -3.072 8.315 1.00 0.32 C ATOM 539 O GLN A 35 -9.382 -1.906 8.674 1.00 0.35 O ATOM 540 CB GLN A 35 -11.205 -4.546 8.660 1.00 0.38 C ATOM 541 CG GLN A 35 -10.556 -5.776 9.274 1.00 1.12 C ATOM 542 CD GLN A 35 -10.631 -5.784 10.788 1.00 1.61 C ATOM 543 OE1 GLN A 35 -10.419 -4.758 11.436 1.00 2.15 O ATOM 544 NE2 GLN A 35 -10.933 -6.943 11.360 1.00 2.32 N ATOM 0 H GLN A 35 -9.992 -5.793 6.920 1.00 0.32 H new ATOM 0 HA GLN A 35 -10.938 -3.142 7.052 1.00 0.33 H new ATOM 0 HB2 GLN A 35 -11.447 -3.839 9.453 1.00 0.38 H new ATOM 0 HB3 GLN A 35 -12.146 -4.837 8.194 1.00 0.38 H new ATOM 0 HG2 GLN A 35 -11.043 -6.671 8.886 1.00 1.12 H new ATOM 0 HG3 GLN A 35 -9.511 -5.822 8.966 1.00 1.12 H new ATOM 0 HE21 GLN A 35 -11.101 -7.768 10.784 1.00 2.32 H new ATOM 0 HE22 GLN A 35 -10.997 -7.009 12.376 1.00 2.32 H new ATOM 553 N GLN A 36 -8.076 -3.732 8.499 1.00 0.33 N ATOM 554 CA GLN A 36 -6.926 -3.117 9.153 1.00 0.38 C ATOM 555 C GLN A 36 -6.289 -2.064 8.257 1.00 0.37 C ATOM 556 O GLN A 36 -5.884 -1.008 8.733 1.00 0.46 O ATOM 557 CB GLN A 36 -5.900 -4.195 9.536 1.00 0.45 C ATOM 558 CG GLN A 36 -4.446 -3.765 9.381 1.00 1.54 C ATOM 559 CD GLN A 36 -3.917 -3.983 7.974 1.00 2.38 C ATOM 560 OE1 GLN A 36 -4.300 -5.098 7.364 1.00 3.29 O flip ATOM 561 NE2 GLN A 36 -3.174 -3.159 7.444 1.00 2.41 N flip ATOM 0 H GLN A 36 -7.924 -4.696 8.203 1.00 0.33 H new ATOM 0 HA GLN A 36 -7.269 -2.620 10.060 1.00 0.38 H new ATOM 0 HB2 GLN A 36 -6.070 -4.490 10.571 1.00 0.45 H new ATOM 0 HB3 GLN A 36 -6.072 -5.078 8.921 1.00 0.45 H new ATOM 0 HG2 GLN A 36 -4.354 -2.710 9.640 1.00 1.54 H new ATOM 0 HG3 GLN A 36 -3.830 -4.322 10.087 1.00 1.54 H new ATOM 0 HE21 GLN A 36 -2.905 -2.315 7.950 1.00 2.41 H new ATOM 0 HE22 GLN A 36 -2.827 -3.319 6.498 1.00 2.41 H new ATOM 570 N LEU A 37 -6.197 -2.355 6.963 1.00 0.37 N ATOM 571 CA LEU A 37 -5.604 -1.421 6.014 1.00 0.40 C ATOM 572 C LEU A 37 -6.326 -0.078 6.053 1.00 0.38 C ATOM 573 O LEU A 37 -5.704 0.968 6.239 1.00 0.42 O ATOM 574 CB LEU A 37 -5.648 -1.999 4.599 1.00 0.43 C ATOM 575 CG LEU A 37 -4.682 -3.158 4.344 1.00 0.46 C ATOM 576 CD1 LEU A 37 -5.242 -4.098 3.290 1.00 0.49 C ATOM 577 CD2 LEU A 37 -3.318 -2.630 3.922 1.00 0.65 C ATOM 0 H LEU A 37 -6.525 -3.228 6.549 1.00 0.37 H new ATOM 0 HA LEU A 37 -4.564 -1.263 6.299 1.00 0.40 H new ATOM 0 HB2 LEU A 37 -6.663 -2.339 4.393 1.00 0.43 H new ATOM 0 HB3 LEU A 37 -5.430 -1.201 3.890 1.00 0.43 H new ATOM 0 HG LEU A 37 -4.562 -3.718 5.272 1.00 0.46 H new ATOM 0 HD11 LEU A 37 -4.541 -4.916 3.122 1.00 0.49 H new ATOM 0 HD12 LEU A 37 -6.195 -4.501 3.632 1.00 0.49 H new ATOM 0 HD13 LEU A 37 -5.392 -3.552 2.359 1.00 0.49 H new ATOM 0 HD21 LEU A 37 -2.643 -3.467 3.745 1.00 0.65 H new ATOM 0 HD22 LEU A 37 -3.421 -2.047 3.007 1.00 0.65 H new ATOM 0 HD23 LEU A 37 -2.912 -1.998 4.712 1.00 0.65 H new ATOM 589 N ALA A 38 -7.640 -0.116 5.864 1.00 0.36 N ATOM 590 CA ALA A 38 -8.455 1.093 5.883 1.00 0.37 C ATOM 591 C ALA A 38 -8.213 1.914 7.149 1.00 0.36 C ATOM 592 O ALA A 38 -7.709 3.034 7.087 1.00 0.41 O ATOM 593 CB ALA A 38 -9.929 0.736 5.759 1.00 0.39 C ATOM 0 H ALA A 38 -8.165 -0.974 5.695 1.00 0.36 H new ATOM 0 HA ALA A 38 -8.163 1.705 5.030 1.00 0.37 H new ATOM 0 HB1 ALA A 38 -10.527 1.647 5.775 1.00 0.39 H new ATOM 0 HB2 ALA A 38 -10.098 0.207 4.821 1.00 0.39 H new ATOM 0 HB3 ALA A 38 -10.220 0.097 6.593 1.00 0.39 H new ATOM 599 N THR A 39 -8.572 1.345 8.295 1.00 0.33 N ATOM 600 CA THR A 39 -8.410 2.026 9.575 1.00 0.36 C ATOM 601 C THR A 39 -6.950 2.374 9.860 1.00 0.37 C ATOM 602 O THR A 39 -6.667 3.309 10.609 1.00 0.40 O ATOM 603 CB THR A 39 -8.958 1.177 10.734 1.00 0.39 C ATOM 604 OG1 THR A 39 -10.173 0.530 10.338 1.00 0.36 O ATOM 605 CG2 THR A 39 -9.210 2.036 11.964 1.00 0.51 C ATOM 0 H THR A 39 -8.978 0.412 8.364 1.00 0.33 H new ATOM 0 HA THR A 39 -8.981 2.951 9.501 1.00 0.36 H new ATOM 0 HB THR A 39 -8.212 0.423 10.985 1.00 0.39 H new ATOM 0 HG1 THR A 39 -9.962 -0.318 9.894 1.00 0.36 H new ATOM 0 HG21 THR A 39 -9.597 1.413 12.770 1.00 0.51 H new ATOM 0 HG22 THR A 39 -8.276 2.500 12.281 1.00 0.51 H new ATOM 0 HG23 THR A 39 -9.937 2.811 11.723 1.00 0.51 H new ATOM 613 N ALA A 40 -6.023 1.618 9.271 1.00 0.38 N ATOM 614 CA ALA A 40 -4.597 1.872 9.473 1.00 0.43 C ATOM 615 C ALA A 40 -4.255 3.320 9.142 1.00 0.42 C ATOM 616 O ALA A 40 -3.411 3.935 9.793 1.00 0.47 O ATOM 617 CB ALA A 40 -3.752 0.927 8.631 1.00 0.47 C ATOM 0 H ALA A 40 -6.231 0.832 8.656 1.00 0.38 H new ATOM 0 HA ALA A 40 -4.371 1.692 10.524 1.00 0.43 H new ATOM 0 HB1 ALA A 40 -2.696 1.136 8.799 1.00 0.47 H new ATOM 0 HB2 ALA A 40 -3.967 -0.103 8.914 1.00 0.47 H new ATOM 0 HB3 ALA A 40 -3.987 1.071 7.576 1.00 0.47 H new ATOM 623 N VAL A 41 -4.919 3.857 8.124 1.00 0.38 N ATOM 624 CA VAL A 41 -4.704 5.239 7.715 1.00 0.40 C ATOM 625 C VAL A 41 -5.843 6.116 8.220 1.00 0.41 C ATOM 626 O VAL A 41 -5.828 7.336 8.053 1.00 0.47 O ATOM 627 CB VAL A 41 -4.593 5.378 6.183 1.00 0.42 C ATOM 628 CG1 VAL A 41 -3.172 5.096 5.722 1.00 0.50 C ATOM 629 CG2 VAL A 41 -5.578 4.453 5.484 1.00 0.45 C ATOM 0 H VAL A 41 -5.611 3.355 7.567 1.00 0.38 H new ATOM 0 HA VAL A 41 -3.760 5.563 8.152 1.00 0.40 H new ATOM 0 HB VAL A 41 -4.843 6.405 5.915 1.00 0.42 H new ATOM 0 HG11 VAL A 41 -3.114 5.199 4.638 1.00 0.50 H new ATOM 0 HG12 VAL A 41 -2.490 5.805 6.191 1.00 0.50 H new ATOM 0 HG13 VAL A 41 -2.892 4.081 6.006 1.00 0.50 H new ATOM 0 HG21 VAL A 41 -5.482 4.568 4.404 1.00 0.45 H new ATOM 0 HG22 VAL A 41 -5.365 3.420 5.759 1.00 0.45 H new ATOM 0 HG23 VAL A 41 -6.594 4.707 5.787 1.00 0.45 H new ATOM 639 N LYS A 42 -6.830 5.469 8.838 1.00 0.38 N ATOM 640 CA LYS A 42 -7.991 6.160 9.391 1.00 0.41 C ATOM 641 C LYS A 42 -8.737 6.948 8.319 1.00 0.43 C ATOM 642 O LYS A 42 -8.359 8.070 7.983 1.00 0.53 O ATOM 643 CB LYS A 42 -7.562 7.096 10.525 1.00 0.51 C ATOM 644 CG LYS A 42 -8.727 7.758 11.243 1.00 0.77 C ATOM 645 CD LYS A 42 -9.418 6.795 12.195 1.00 1.05 C ATOM 646 CE LYS A 42 -10.858 6.539 11.781 1.00 1.32 C ATOM 647 NZ LYS A 42 -11.537 5.580 12.693 1.00 2.14 N ATOM 0 H LYS A 42 -6.847 4.458 8.968 1.00 0.38 H new ATOM 0 HA LYS A 42 -8.669 5.403 9.786 1.00 0.41 H new ATOM 0 HB2 LYS A 42 -6.974 6.531 11.248 1.00 0.51 H new ATOM 0 HB3 LYS A 42 -6.910 7.869 10.119 1.00 0.51 H new ATOM 0 HG2 LYS A 42 -8.368 8.624 11.798 1.00 0.77 H new ATOM 0 HG3 LYS A 42 -9.446 8.125 10.510 1.00 0.77 H new ATOM 0 HD2 LYS A 42 -8.872 5.852 12.220 1.00 1.05 H new ATOM 0 HD3 LYS A 42 -9.396 7.202 13.206 1.00 1.05 H new ATOM 0 HE2 LYS A 42 -11.406 7.481 11.772 1.00 1.32 H new ATOM 0 HE3 LYS A 42 -10.879 6.149 10.763 1.00 1.32 H new ATOM 0 HZ1 LYS A 42 -12.516 5.433 12.376 1.00 2.14 H new ATOM 0 HZ2 LYS A 42 -11.030 4.672 12.682 1.00 2.14 H new ATOM 0 HZ3 LYS A 42 -11.540 5.963 13.660 1.00 2.14 H new ATOM 661 N LEU A 43 -9.802 6.354 7.787 1.00 0.41 N ATOM 662 CA LEU A 43 -10.607 7.012 6.762 1.00 0.49 C ATOM 663 C LEU A 43 -12.081 6.987 7.139 1.00 0.49 C ATOM 664 O LEU A 43 -12.499 6.212 8.000 1.00 0.52 O ATOM 665 CB LEU A 43 -10.414 6.349 5.395 1.00 0.56 C ATOM 666 CG LEU A 43 -9.020 5.803 5.120 1.00 0.63 C ATOM 667 CD1 LEU A 43 -9.084 4.323 4.779 1.00 0.78 C ATOM 668 CD2 LEU A 43 -8.358 6.583 3.993 1.00 1.03 C ATOM 0 H LEU A 43 -10.126 5.423 8.047 1.00 0.41 H new ATOM 0 HA LEU A 43 -10.272 8.047 6.696 1.00 0.49 H new ATOM 0 HB2 LEU A 43 -11.129 5.532 5.303 1.00 0.56 H new ATOM 0 HB3 LEU A 43 -10.659 7.076 4.621 1.00 0.56 H new ATOM 0 HG LEU A 43 -8.419 5.921 6.021 1.00 0.63 H new ATOM 0 HD11 LEU A 43 -8.078 3.950 4.586 1.00 0.78 H new ATOM 0 HD12 LEU A 43 -9.519 3.775 5.615 1.00 0.78 H new ATOM 0 HD13 LEU A 43 -9.701 4.180 3.892 1.00 0.78 H new ATOM 0 HD21 LEU A 43 -7.362 6.181 3.808 1.00 1.03 H new ATOM 0 HD22 LEU A 43 -8.959 6.495 3.088 1.00 1.03 H new ATOM 0 HD23 LEU A 43 -8.279 7.633 4.275 1.00 1.03 H new ATOM 680 N TYR A 44 -12.867 7.836 6.487 1.00 0.50 N ATOM 681 CA TYR A 44 -14.297 7.905 6.754 1.00 0.53 C ATOM 682 C TYR A 44 -14.990 6.637 6.258 1.00 0.48 C ATOM 683 O TYR A 44 -14.684 6.144 5.172 1.00 0.48 O ATOM 684 CB TYR A 44 -14.905 9.136 6.078 1.00 0.60 C ATOM 685 CG TYR A 44 -14.331 10.446 6.571 1.00 0.74 C ATOM 686 CD1 TYR A 44 -13.105 10.906 6.108 1.00 0.91 C ATOM 687 CD2 TYR A 44 -15.014 11.221 7.500 1.00 0.94 C ATOM 688 CE1 TYR A 44 -12.576 12.102 6.556 1.00 1.10 C ATOM 689 CE2 TYR A 44 -14.492 12.418 7.953 1.00 1.14 C ATOM 690 CZ TYR A 44 -13.275 12.855 7.477 1.00 1.16 C ATOM 691 OH TYR A 44 -12.751 14.046 7.926 1.00 1.41 O ATOM 0 H TYR A 44 -12.538 8.484 5.771 1.00 0.50 H new ATOM 0 HA TYR A 44 -14.446 7.988 7.831 1.00 0.53 H new ATOM 0 HB2 TYR A 44 -14.749 9.063 5.002 1.00 0.60 H new ATOM 0 HB3 TYR A 44 -15.982 9.136 6.244 1.00 0.60 H new ATOM 0 HD1 TYR A 44 -12.556 10.320 5.386 1.00 0.91 H new ATOM 0 HD2 TYR A 44 -15.969 10.883 7.874 1.00 0.94 H new ATOM 0 HE1 TYR A 44 -11.621 12.445 6.187 1.00 1.10 H new ATOM 0 HE2 TYR A 44 -15.035 13.008 8.676 1.00 1.14 H new ATOM 0 HH TYR A 44 -13.368 14.453 8.570 1.00 1.41 H new ATOM 701 N PRO A 45 -15.932 6.086 7.048 1.00 0.62 N ATOM 702 CA PRO A 45 -16.661 4.865 6.676 1.00 0.65 C ATOM 703 C PRO A 45 -17.361 4.991 5.326 1.00 0.65 C ATOM 704 O PRO A 45 -17.803 3.995 4.751 1.00 0.70 O ATOM 705 CB PRO A 45 -17.684 4.704 7.804 1.00 0.86 C ATOM 706 CG PRO A 45 -17.080 5.422 8.958 1.00 1.32 C ATOM 707 CD PRO A 45 -16.361 6.598 8.363 1.00 0.87 C ATOM 0 HA PRO A 45 -15.994 4.010 6.565 1.00 0.65 H new ATOM 0 HB2 PRO A 45 -18.648 5.133 7.530 1.00 0.86 H new ATOM 0 HB3 PRO A 45 -17.857 3.653 8.036 1.00 0.86 H new ATOM 0 HG2 PRO A 45 -17.845 5.745 9.664 1.00 1.32 H new ATOM 0 HG3 PRO A 45 -16.393 4.777 9.506 1.00 1.32 H new ATOM 0 HD2 PRO A 45 -17.014 7.465 8.266 1.00 0.87 H new ATOM 0 HD3 PRO A 45 -15.512 6.905 8.974 1.00 0.87 H new ATOM 715 N ASP A 46 -17.462 6.219 4.825 1.00 0.67 N ATOM 716 CA ASP A 46 -18.100 6.469 3.538 1.00 0.74 C ATOM 717 C ASP A 46 -17.283 5.853 2.406 1.00 0.69 C ATOM 718 O ASP A 46 -17.839 5.343 1.433 1.00 0.76 O ATOM 719 CB ASP A 46 -18.263 7.973 3.306 1.00 0.89 C ATOM 720 CG ASP A 46 -19.507 8.528 3.971 1.00 1.26 C ATOM 721 OD1 ASP A 46 -20.562 7.862 3.909 1.00 1.77 O ATOM 722 OD2 ASP A 46 -19.427 9.630 4.556 1.00 2.01 O ATOM 0 H ASP A 46 -17.110 7.055 5.291 1.00 0.67 H new ATOM 0 HA ASP A 46 -19.086 6.005 3.550 1.00 0.74 H new ATOM 0 HB2 ASP A 46 -17.386 8.494 3.689 1.00 0.89 H new ATOM 0 HB3 ASP A 46 -18.308 8.170 2.235 1.00 0.89 H new ATOM 727 N GLN A 47 -15.961 5.906 2.542 1.00 0.63 N ATOM 728 CA GLN A 47 -15.064 5.349 1.535 1.00 0.68 C ATOM 729 C GLN A 47 -14.985 3.833 1.671 1.00 0.61 C ATOM 730 O GLN A 47 -14.916 3.112 0.674 1.00 0.65 O ATOM 731 CB GLN A 47 -13.663 5.955 1.668 1.00 0.75 C ATOM 732 CG GLN A 47 -13.656 7.385 2.182 1.00 0.78 C ATOM 733 CD GLN A 47 -12.802 8.307 1.331 1.00 1.21 C ATOM 734 OE1 GLN A 47 -12.981 8.392 0.115 1.00 1.94 O ATOM 735 NE2 GLN A 47 -11.866 9.002 1.967 1.00 1.56 N ATOM 0 H GLN A 47 -15.487 6.329 3.340 1.00 0.63 H new ATOM 0 HA GLN A 47 -15.463 5.596 0.551 1.00 0.68 H new ATOM 0 HB2 GLN A 47 -13.072 5.334 2.342 1.00 0.75 H new ATOM 0 HB3 GLN A 47 -13.172 5.927 0.695 1.00 0.75 H new ATOM 0 HG2 GLN A 47 -14.678 7.763 2.207 1.00 0.78 H new ATOM 0 HG3 GLN A 47 -13.286 7.397 3.207 1.00 0.78 H new ATOM 0 HE21 GLN A 47 -11.753 8.901 2.976 1.00 1.56 H new ATOM 0 HE22 GLN A 47 -11.261 9.637 1.447 1.00 1.56 H new ATOM 744 N VAL A 48 -14.996 3.357 2.913 1.00 0.57 N ATOM 745 CA VAL A 48 -14.928 1.927 3.187 1.00 0.57 C ATOM 746 C VAL A 48 -16.156 1.207 2.643 1.00 0.55 C ATOM 747 O VAL A 48 -16.074 0.056 2.219 1.00 0.51 O ATOM 748 CB VAL A 48 -14.811 1.646 4.698 1.00 0.61 C ATOM 749 CG1 VAL A 48 -14.387 0.206 4.942 1.00 0.88 C ATOM 750 CG2 VAL A 48 -13.833 2.614 5.348 1.00 0.75 C ATOM 0 H VAL A 48 -15.051 3.943 3.746 1.00 0.57 H new ATOM 0 HA VAL A 48 -14.035 1.552 2.687 1.00 0.57 H new ATOM 0 HB VAL A 48 -15.790 1.795 5.153 1.00 0.61 H new ATOM 0 HG11 VAL A 48 -14.310 0.026 6.014 1.00 0.88 H new ATOM 0 HG12 VAL A 48 -15.128 -0.469 4.513 1.00 0.88 H new ATOM 0 HG13 VAL A 48 -13.419 0.027 4.473 1.00 0.88 H new ATOM 0 HG21 VAL A 48 -13.764 2.400 6.415 1.00 0.75 H new ATOM 0 HG22 VAL A 48 -12.850 2.500 4.891 1.00 0.75 H new ATOM 0 HG23 VAL A 48 -14.184 3.636 5.205 1.00 0.75 H new ATOM 760 N GLU A 49 -17.295 1.893 2.662 1.00 0.60 N ATOM 761 CA GLU A 49 -18.542 1.320 2.169 1.00 0.63 C ATOM 762 C GLU A 49 -18.429 0.957 0.692 1.00 0.57 C ATOM 763 O GLU A 49 -18.851 -0.122 0.275 1.00 0.57 O ATOM 764 CB GLU A 49 -19.696 2.301 2.381 1.00 0.73 C ATOM 765 CG GLU A 49 -20.460 2.068 3.674 1.00 0.87 C ATOM 766 CD GLU A 49 -21.932 2.412 3.552 1.00 1.55 C ATOM 767 OE1 GLU A 49 -22.284 3.592 3.759 1.00 1.73 O ATOM 768 OE2 GLU A 49 -22.731 1.501 3.250 1.00 2.44 O ATOM 0 H GLU A 49 -17.380 2.847 3.014 1.00 0.60 H new ATOM 0 HA GLU A 49 -18.742 0.408 2.732 1.00 0.63 H new ATOM 0 HB2 GLU A 49 -19.303 3.318 2.379 1.00 0.73 H new ATOM 0 HB3 GLU A 49 -20.387 2.224 1.541 1.00 0.73 H new ATOM 0 HG2 GLU A 49 -20.358 1.024 3.969 1.00 0.87 H new ATOM 0 HG3 GLU A 49 -20.015 2.668 4.468 1.00 0.87 H new ATOM 775 N GLN A 50 -17.859 1.865 -0.093 1.00 0.56 N ATOM 776 CA GLN A 50 -17.687 1.642 -1.525 1.00 0.55 C ATOM 777 C GLN A 50 -16.827 0.408 -1.782 1.00 0.48 C ATOM 778 O GLN A 50 -17.000 -0.283 -2.787 1.00 0.56 O ATOM 779 CB GLN A 50 -17.048 2.868 -2.180 1.00 0.59 C ATOM 780 CG GLN A 50 -17.001 2.794 -3.698 1.00 0.91 C ATOM 781 CD GLN A 50 -16.505 4.080 -4.329 1.00 1.33 C ATOM 782 OE1 GLN A 50 -17.049 5.156 -4.081 1.00 2.12 O ATOM 783 NE2 GLN A 50 -15.466 3.976 -5.150 1.00 1.46 N ATOM 0 H GLN A 50 -17.508 2.763 0.238 1.00 0.56 H new ATOM 0 HA GLN A 50 -18.671 1.476 -1.963 1.00 0.55 H new ATOM 0 HB2 GLN A 50 -17.604 3.758 -1.885 1.00 0.59 H new ATOM 0 HB3 GLN A 50 -16.034 2.985 -1.799 1.00 0.59 H new ATOM 0 HG2 GLN A 50 -16.351 1.972 -3.998 1.00 0.91 H new ATOM 0 HG3 GLN A 50 -17.997 2.568 -4.078 1.00 0.91 H new ATOM 0 HE21 GLN A 50 -15.045 3.064 -5.327 1.00 1.46 H new ATOM 0 HE22 GLN A 50 -15.089 4.808 -5.603 1.00 1.46 H new ATOM 792 N ILE A 51 -15.900 0.139 -0.868 1.00 0.40 N ATOM 793 CA ILE A 51 -15.009 -1.009 -0.994 1.00 0.38 C ATOM 794 C ILE A 51 -15.728 -2.310 -0.643 1.00 0.41 C ATOM 795 O ILE A 51 -15.749 -3.248 -1.438 1.00 0.47 O ATOM 796 CB ILE A 51 -13.771 -0.858 -0.088 1.00 0.35 C ATOM 797 CG1 ILE A 51 -13.036 0.447 -0.407 1.00 0.39 C ATOM 798 CG2 ILE A 51 -12.839 -2.050 -0.253 1.00 0.38 C ATOM 799 CD1 ILE A 51 -12.259 1.005 0.766 1.00 0.42 C ATOM 0 H ILE A 51 -15.746 0.701 -0.031 1.00 0.40 H new ATOM 0 HA ILE A 51 -14.688 -1.047 -2.035 1.00 0.38 H new ATOM 0 HB ILE A 51 -14.103 -0.825 0.950 1.00 0.35 H new ATOM 0 HG12 ILE A 51 -12.351 0.275 -1.237 1.00 0.39 H new ATOM 0 HG13 ILE A 51 -13.760 1.191 -0.740 1.00 0.39 H new ATOM 0 HG21 ILE A 51 -11.971 -1.925 0.394 1.00 0.38 H new ATOM 0 HG22 ILE A 51 -13.366 -2.964 0.019 1.00 0.38 H new ATOM 0 HG23 ILE A 51 -12.511 -2.115 -1.291 1.00 0.38 H new ATOM 0 HD11 ILE A 51 -11.764 1.929 0.468 1.00 0.42 H new ATOM 0 HD12 ILE A 51 -12.942 1.209 1.591 1.00 0.42 H new ATOM 0 HD13 ILE A 51 -11.511 0.279 1.085 1.00 0.42 H new ATOM 811 N SER A 52 -16.309 -2.357 0.552 1.00 0.43 N ATOM 812 CA SER A 52 -17.026 -3.542 1.015 1.00 0.50 C ATOM 813 C SER A 52 -18.093 -3.974 0.013 1.00 0.52 C ATOM 814 O SER A 52 -18.281 -5.167 -0.231 1.00 0.59 O ATOM 815 CB SER A 52 -17.672 -3.271 2.376 1.00 0.57 C ATOM 816 OG SER A 52 -18.613 -2.214 2.291 1.00 1.42 O ATOM 0 H SER A 52 -16.297 -1.586 1.220 1.00 0.43 H new ATOM 0 HA SER A 52 -16.303 -4.352 1.112 1.00 0.50 H new ATOM 0 HB2 SER A 52 -18.166 -4.174 2.734 1.00 0.57 H new ATOM 0 HB3 SER A 52 -16.901 -3.019 3.104 1.00 0.57 H new ATOM 0 HG SER A 52 -18.381 -1.629 1.540 1.00 1.42 H new ATOM 822 N SER A 53 -18.789 -2.999 -0.563 1.00 0.54 N ATOM 823 CA SER A 53 -19.842 -3.278 -1.535 1.00 0.60 C ATOM 824 C SER A 53 -19.302 -4.062 -2.728 1.00 0.63 C ATOM 825 O SER A 53 -19.695 -5.205 -2.960 1.00 0.70 O ATOM 826 CB SER A 53 -20.477 -1.972 -2.016 1.00 0.68 C ATOM 827 OG SER A 53 -21.828 -1.878 -1.598 1.00 0.93 O ATOM 0 H SER A 53 -18.643 -2.007 -0.374 1.00 0.54 H new ATOM 0 HA SER A 53 -20.599 -3.887 -1.041 1.00 0.60 H new ATOM 0 HB2 SER A 53 -19.913 -1.125 -1.627 1.00 0.68 H new ATOM 0 HB3 SER A 53 -20.425 -1.917 -3.103 1.00 0.68 H new ATOM 0 HG SER A 53 -22.211 -1.034 -1.916 1.00 0.93 H new ATOM 833 N GLN A 54 -18.400 -3.439 -3.480 1.00 0.67 N ATOM 834 CA GLN A 54 -17.809 -4.076 -4.654 1.00 0.80 C ATOM 835 C GLN A 54 -17.057 -5.347 -4.272 1.00 0.81 C ATOM 836 O GLN A 54 -16.919 -6.264 -5.082 1.00 0.97 O ATOM 837 CB GLN A 54 -16.863 -3.104 -5.363 1.00 0.94 C ATOM 838 CG GLN A 54 -17.481 -1.743 -5.636 1.00 1.35 C ATOM 839 CD GLN A 54 -17.696 -1.486 -7.114 1.00 1.75 C ATOM 840 OE1 GLN A 54 -17.038 -0.633 -7.710 1.00 2.48 O ATOM 841 NE2 GLN A 54 -18.622 -2.225 -7.714 1.00 2.07 N ATOM 0 H GLN A 54 -18.062 -2.494 -3.298 1.00 0.67 H new ATOM 0 HA GLN A 54 -18.618 -4.349 -5.331 1.00 0.80 H new ATOM 0 HB2 GLN A 54 -15.968 -2.972 -4.754 1.00 0.94 H new ATOM 0 HB3 GLN A 54 -16.544 -3.545 -6.307 1.00 0.94 H new ATOM 0 HG2 GLN A 54 -18.436 -1.671 -5.116 1.00 1.35 H new ATOM 0 HG3 GLN A 54 -16.835 -0.966 -5.226 1.00 1.35 H new ATOM 0 HE21 GLN A 54 -19.144 -2.921 -7.181 1.00 2.07 H new ATOM 0 HE22 GLN A 54 -18.812 -2.097 -8.708 1.00 2.07 H new ATOM 850 N LYS A 55 -16.576 -5.395 -3.035 1.00 0.68 N ATOM 851 CA LYS A 55 -15.836 -6.552 -2.543 1.00 0.73 C ATOM 852 C LYS A 55 -16.698 -7.811 -2.589 1.00 0.86 C ATOM 853 O LYS A 55 -16.201 -8.905 -2.856 1.00 1.12 O ATOM 854 CB LYS A 55 -15.356 -6.299 -1.111 1.00 0.65 C ATOM 855 CG LYS A 55 -14.596 -7.467 -0.503 1.00 0.74 C ATOM 856 CD LYS A 55 -14.692 -7.463 1.015 1.00 0.76 C ATOM 857 CE LYS A 55 -16.049 -7.959 1.492 1.00 1.36 C ATOM 858 NZ LYS A 55 -16.140 -9.444 1.460 1.00 1.77 N ATOM 0 H LYS A 55 -16.685 -4.645 -2.353 1.00 0.68 H new ATOM 0 HA LYS A 55 -14.972 -6.704 -3.190 1.00 0.73 H new ATOM 0 HB2 LYS A 55 -14.715 -5.417 -1.103 1.00 0.65 H new ATOM 0 HB3 LYS A 55 -16.218 -6.072 -0.484 1.00 0.65 H new ATOM 0 HG2 LYS A 55 -14.995 -8.404 -0.892 1.00 0.74 H new ATOM 0 HG3 LYS A 55 -13.549 -7.417 -0.803 1.00 0.74 H new ATOM 0 HD2 LYS A 55 -13.907 -8.094 1.431 1.00 0.76 H new ATOM 0 HD3 LYS A 55 -14.521 -6.453 1.388 1.00 0.76 H new ATOM 0 HE2 LYS A 55 -16.228 -7.606 2.508 1.00 1.36 H new ATOM 0 HE3 LYS A 55 -16.832 -7.534 0.864 1.00 1.36 H new ATOM 0 HZ1 LYS A 55 -17.080 -9.741 1.792 1.00 1.77 H new ATOM 0 HZ2 LYS A 55 -15.995 -9.780 0.486 1.00 1.77 H new ATOM 0 HZ3 LYS A 55 -15.409 -9.850 2.079 1.00 1.77 H new ATOM 872 N GLN A 56 -17.990 -7.645 -2.325 1.00 0.79 N ATOM 873 CA GLN A 56 -18.924 -8.765 -2.331 1.00 0.97 C ATOM 874 C GLN A 56 -18.974 -9.436 -3.700 1.00 1.12 C ATOM 875 O GLN A 56 -19.216 -10.639 -3.801 1.00 1.37 O ATOM 876 CB GLN A 56 -20.323 -8.289 -1.934 1.00 0.96 C ATOM 877 CG GLN A 56 -21.220 -9.401 -1.418 1.00 1.58 C ATOM 878 CD GLN A 56 -21.546 -9.250 0.054 1.00 2.14 C ATOM 879 OE1 GLN A 56 -22.602 -8.732 0.418 1.00 2.41 O ATOM 880 NE2 GLN A 56 -20.638 -9.701 0.911 1.00 3.02 N ATOM 0 H GLN A 56 -18.414 -6.744 -2.104 1.00 0.79 H new ATOM 0 HA GLN A 56 -18.573 -9.498 -1.604 1.00 0.97 H new ATOM 0 HB2 GLN A 56 -20.232 -7.521 -1.166 1.00 0.96 H new ATOM 0 HB3 GLN A 56 -20.797 -7.822 -2.797 1.00 0.96 H new ATOM 0 HG2 GLN A 56 -22.146 -9.412 -1.992 1.00 1.58 H new ATOM 0 HG3 GLN A 56 -20.732 -10.362 -1.582 1.00 1.58 H new ATOM 0 HE21 GLN A 56 -19.776 -10.124 0.566 1.00 3.02 H new ATOM 0 HE22 GLN A 56 -20.802 -9.625 1.915 1.00 3.02 H new ATOM 944 N SER A 60 -11.144 -7.614 -4.553 1.00 0.87 N ATOM 945 CA SER A 60 -10.215 -7.454 -3.441 1.00 0.54 C ATOM 946 C SER A 60 -10.366 -6.077 -2.802 1.00 0.42 C ATOM 947 O SER A 60 -10.263 -5.054 -3.479 1.00 0.40 O ATOM 948 CB SER A 60 -8.775 -7.653 -3.920 1.00 0.77 C ATOM 949 OG SER A 60 -8.580 -8.965 -4.418 1.00 1.51 O ATOM 0 HA SER A 60 -10.448 -8.210 -2.692 1.00 0.54 H new ATOM 0 HB2 SER A 60 -8.544 -6.927 -4.699 1.00 0.77 H new ATOM 0 HB3 SER A 60 -8.086 -7.467 -3.097 1.00 0.77 H new ATOM 0 HG SER A 60 -9.426 -9.309 -4.774 1.00 1.51 H new ATOM 955 N ALA A 61 -10.612 -6.062 -1.496 1.00 0.38 N ATOM 956 CA ALA A 61 -10.782 -4.813 -0.762 1.00 0.33 C ATOM 957 C ALA A 61 -9.521 -3.957 -0.830 1.00 0.29 C ATOM 958 O ALA A 61 -9.596 -2.731 -0.906 1.00 0.27 O ATOM 959 CB ALA A 61 -11.152 -5.100 0.685 1.00 0.39 C ATOM 0 H ALA A 61 -10.698 -6.902 -0.924 1.00 0.38 H new ATOM 0 HA ALA A 61 -11.592 -4.253 -1.229 1.00 0.33 H new ATOM 0 HB1 ALA A 61 -11.276 -4.160 1.222 1.00 0.39 H new ATOM 0 HB2 ALA A 61 -12.085 -5.662 0.717 1.00 0.39 H new ATOM 0 HB3 ALA A 61 -10.360 -5.684 1.154 1.00 0.39 H new ATOM 965 N SER A 62 -8.365 -4.612 -0.798 1.00 0.33 N ATOM 966 CA SER A 62 -7.086 -3.914 -0.856 1.00 0.34 C ATOM 967 C SER A 62 -6.907 -3.217 -2.201 1.00 0.31 C ATOM 968 O SER A 62 -6.350 -2.122 -2.273 1.00 0.31 O ATOM 969 CB SER A 62 -5.935 -4.893 -0.619 1.00 0.42 C ATOM 970 OG SER A 62 -6.239 -5.793 0.432 1.00 0.66 O ATOM 0 H SER A 62 -8.288 -5.627 -0.732 1.00 0.33 H new ATOM 0 HA SER A 62 -7.078 -3.158 -0.071 1.00 0.34 H new ATOM 0 HB2 SER A 62 -5.734 -5.451 -1.533 1.00 0.42 H new ATOM 0 HB3 SER A 62 -5.027 -4.340 -0.377 1.00 0.42 H new ATOM 0 HG SER A 62 -5.488 -6.409 0.562 1.00 0.66 H new ATOM 976 N ASN A 63 -7.383 -3.863 -3.262 1.00 0.32 N ATOM 977 CA ASN A 63 -7.278 -3.307 -4.607 1.00 0.32 C ATOM 978 C ASN A 63 -8.010 -1.972 -4.701 1.00 0.31 C ATOM 979 O ASN A 63 -7.441 -0.972 -5.139 1.00 0.33 O ATOM 980 CB ASN A 63 -7.847 -4.289 -5.631 1.00 0.35 C ATOM 981 CG ASN A 63 -6.794 -4.780 -6.605 1.00 0.92 C ATOM 982 OD1 ASN A 63 -5.999 -3.998 -7.126 1.00 1.40 O ATOM 983 ND2 ASN A 63 -6.785 -6.084 -6.857 1.00 1.79 N ATOM 0 H ASN A 63 -7.845 -4.771 -3.216 1.00 0.32 H new ATOM 0 HA ASN A 63 -6.223 -3.138 -4.824 1.00 0.32 H new ATOM 0 HB2 ASN A 63 -8.283 -5.142 -5.110 1.00 0.35 H new ATOM 0 HB3 ASN A 63 -8.653 -3.807 -6.184 1.00 0.35 H new ATOM 0 HD21 ASN A 63 -6.100 -6.473 -7.505 1.00 1.79 H new ATOM 0 HD22 ASN A 63 -7.463 -6.696 -6.403 1.00 1.79 H new ATOM 990 N GLU A 64 -9.273 -1.967 -4.288 1.00 0.31 N ATOM 991 CA GLU A 64 -10.082 -0.755 -4.318 1.00 0.33 C ATOM 992 C GLU A 64 -9.514 0.290 -3.366 1.00 0.31 C ATOM 993 O GLU A 64 -9.515 1.485 -3.664 1.00 0.34 O ATOM 994 CB GLU A 64 -11.529 -1.074 -3.939 1.00 0.37 C ATOM 995 CG GLU A 64 -12.371 -1.559 -5.106 1.00 0.87 C ATOM 996 CD GLU A 64 -12.857 -0.423 -5.986 1.00 1.10 C ATOM 997 OE1 GLU A 64 -12.938 0.721 -5.489 1.00 1.72 O ATOM 998 OE2 GLU A 64 -13.156 -0.677 -7.172 1.00 1.66 O ATOM 0 H GLU A 64 -9.758 -2.789 -3.929 1.00 0.31 H new ATOM 0 HA GLU A 64 -10.061 -0.353 -5.331 1.00 0.33 H new ATOM 0 HB2 GLU A 64 -11.532 -1.835 -3.159 1.00 0.37 H new ATOM 0 HB3 GLU A 64 -11.990 -0.182 -3.516 1.00 0.37 H new ATOM 0 HG2 GLU A 64 -11.786 -2.255 -5.707 1.00 0.87 H new ATOM 0 HG3 GLU A 64 -13.230 -2.112 -4.725 1.00 0.87 H new ATOM 1005 N PHE A 65 -9.035 -0.174 -2.217 1.00 0.29 N ATOM 1006 CA PHE A 65 -8.457 0.709 -1.211 1.00 0.29 C ATOM 1007 C PHE A 65 -7.294 1.505 -1.795 1.00 0.30 C ATOM 1008 O PHE A 65 -7.197 2.716 -1.599 1.00 0.33 O ATOM 1009 CB PHE A 65 -7.983 -0.104 -0.004 1.00 0.30 C ATOM 1010 CG PHE A 65 -7.120 0.672 0.951 1.00 0.31 C ATOM 1011 CD1 PHE A 65 -7.640 1.744 1.659 1.00 0.41 C ATOM 1012 CD2 PHE A 65 -5.792 0.329 1.140 1.00 0.35 C ATOM 1013 CE1 PHE A 65 -6.850 2.459 2.538 1.00 0.50 C ATOM 1014 CE2 PHE A 65 -4.997 1.040 2.018 1.00 0.42 C ATOM 1015 CZ PHE A 65 -5.522 2.108 2.712 1.00 0.48 C ATOM 0 H PHE A 65 -9.036 -1.161 -1.959 1.00 0.29 H new ATOM 0 HA PHE A 65 -9.227 1.410 -0.887 1.00 0.29 H new ATOM 0 HB2 PHE A 65 -8.854 -0.481 0.533 1.00 0.30 H new ATOM 0 HB3 PHE A 65 -7.427 -0.972 -0.358 1.00 0.30 H new ATOM 0 HD1 PHE A 65 -8.674 2.023 1.522 1.00 0.41 H new ATOM 0 HD2 PHE A 65 -5.373 -0.504 0.595 1.00 0.35 H new ATOM 0 HE1 PHE A 65 -7.267 3.290 3.088 1.00 0.50 H new ATOM 0 HE2 PHE A 65 -3.964 0.759 2.160 1.00 0.42 H new ATOM 0 HZ PHE A 65 -4.898 2.671 3.391 1.00 0.48 H new ATOM 1025 N LEU A 66 -6.411 0.813 -2.508 1.00 0.32 N ATOM 1026 CA LEU A 66 -5.251 1.452 -3.121 1.00 0.35 C ATOM 1027 C LEU A 66 -5.671 2.450 -4.197 1.00 0.37 C ATOM 1028 O LEU A 66 -5.024 3.480 -4.390 1.00 0.42 O ATOM 1029 CB LEU A 66 -4.326 0.393 -3.729 1.00 0.39 C ATOM 1030 CG LEU A 66 -3.053 0.095 -2.929 1.00 0.49 C ATOM 1031 CD1 LEU A 66 -2.184 1.339 -2.816 1.00 0.65 C ATOM 1032 CD2 LEU A 66 -3.405 -0.440 -1.548 1.00 0.61 C ATOM 0 H LEU A 66 -6.476 -0.191 -2.676 1.00 0.32 H new ATOM 0 HA LEU A 66 -4.718 1.996 -2.341 1.00 0.35 H new ATOM 0 HB2 LEU A 66 -4.888 -0.534 -3.843 1.00 0.39 H new ATOM 0 HB3 LEU A 66 -4.039 0.717 -4.729 1.00 0.39 H new ATOM 0 HG LEU A 66 -2.485 -0.669 -3.460 1.00 0.49 H new ATOM 0 HD11 LEU A 66 -1.286 1.105 -2.244 1.00 0.65 H new ATOM 0 HD12 LEU A 66 -1.902 1.677 -3.813 1.00 0.65 H new ATOM 0 HD13 LEU A 66 -2.741 2.127 -2.310 1.00 0.65 H new ATOM 0 HD21 LEU A 66 -2.490 -0.646 -0.994 1.00 0.61 H new ATOM 0 HD22 LEU A 66 -3.996 0.302 -1.010 1.00 0.61 H new ATOM 0 HD23 LEU A 66 -3.982 -1.359 -1.650 1.00 0.61 H new ATOM 1044 N ASN A 67 -6.759 2.137 -4.894 1.00 0.37 N ATOM 1045 CA ASN A 67 -7.266 2.996 -5.959 1.00 0.42 C ATOM 1046 C ASN A 67 -7.707 4.360 -5.425 1.00 0.41 C ATOM 1047 O ASN A 67 -7.593 5.371 -6.118 1.00 0.66 O ATOM 1048 CB ASN A 67 -8.439 2.316 -6.669 1.00 0.47 C ATOM 1049 CG ASN A 67 -9.054 3.193 -7.743 1.00 0.84 C ATOM 1050 OD1 ASN A 67 -8.492 3.354 -8.826 1.00 1.10 O ATOM 1051 ND2 ASN A 67 -10.215 3.765 -7.445 1.00 1.48 N ATOM 0 H ASN A 67 -7.308 1.292 -4.740 1.00 0.37 H new ATOM 0 HA ASN A 67 -6.453 3.159 -6.666 1.00 0.42 H new ATOM 0 HB2 ASN A 67 -8.097 1.383 -7.118 1.00 0.47 H new ATOM 0 HB3 ASN A 67 -9.202 2.056 -5.936 1.00 0.47 H new ATOM 0 HD21 ASN A 67 -10.677 4.366 -8.127 1.00 1.48 H new ATOM 0 HD22 ASN A 67 -10.644 3.603 -6.534 1.00 1.48 H new ATOM 1058 N ILE A 68 -8.209 4.381 -4.194 1.00 0.33 N ATOM 1059 CA ILE A 68 -8.677 5.622 -3.581 1.00 0.35 C ATOM 1060 C ILE A 68 -7.570 6.314 -2.787 1.00 0.35 C ATOM 1061 O ILE A 68 -7.437 7.538 -2.829 1.00 0.41 O ATOM 1062 CB ILE A 68 -9.877 5.367 -2.647 1.00 0.40 C ATOM 1063 CG1 ILE A 68 -10.957 4.564 -3.377 1.00 0.43 C ATOM 1064 CG2 ILE A 68 -10.445 6.683 -2.137 1.00 0.46 C ATOM 1065 CD1 ILE A 68 -11.704 3.600 -2.482 1.00 0.52 C ATOM 0 H ILE A 68 -8.303 3.556 -3.602 1.00 0.33 H new ATOM 0 HA ILE A 68 -8.986 6.273 -4.399 1.00 0.35 H new ATOM 0 HB ILE A 68 -9.533 4.787 -1.791 1.00 0.40 H new ATOM 0 HG12 ILE A 68 -11.670 5.255 -3.827 1.00 0.43 H new ATOM 0 HG13 ILE A 68 -10.495 4.007 -4.192 1.00 0.43 H new ATOM 0 HG21 ILE A 68 -11.291 6.484 -1.479 1.00 0.46 H new ATOM 0 HG22 ILE A 68 -9.675 7.222 -1.585 1.00 0.46 H new ATOM 0 HG23 ILE A 68 -10.776 7.288 -2.981 1.00 0.46 H new ATOM 0 HD11 ILE A 68 -12.453 3.066 -3.067 1.00 0.52 H new ATOM 0 HD12 ILE A 68 -11.003 2.885 -2.052 1.00 0.52 H new ATOM 0 HD13 ILE A 68 -12.195 4.153 -1.682 1.00 0.52 H new ATOM 1077 N TRP A 69 -6.779 5.525 -2.068 1.00 0.35 N ATOM 1078 CA TRP A 69 -5.690 6.066 -1.261 1.00 0.38 C ATOM 1079 C TRP A 69 -4.551 6.569 -2.142 1.00 0.45 C ATOM 1080 O TRP A 69 -3.743 7.396 -1.718 1.00 0.62 O ATOM 1081 CB TRP A 69 -5.170 5.001 -0.292 1.00 0.42 C ATOM 1082 CG TRP A 69 -4.148 5.518 0.674 1.00 0.43 C ATOM 1083 CD1 TRP A 69 -4.322 6.502 1.605 1.00 0.45 C ATOM 1084 CD2 TRP A 69 -2.790 5.078 0.804 1.00 0.48 C ATOM 1085 NE1 TRP A 69 -3.158 6.701 2.305 1.00 0.48 N ATOM 1086 CE2 TRP A 69 -2.202 5.838 1.832 1.00 0.50 C ATOM 1087 CE3 TRP A 69 -2.016 4.114 0.150 1.00 0.55 C ATOM 1088 CZ2 TRP A 69 -0.876 5.665 2.222 1.00 0.57 C ATOM 1089 CZ3 TRP A 69 -0.701 3.943 0.539 1.00 0.62 C ATOM 1090 CH2 TRP A 69 -0.143 4.715 1.566 1.00 0.63 C ATOM 0 H TRP A 69 -6.871 4.510 -2.027 1.00 0.35 H new ATOM 0 HA TRP A 69 -6.080 6.910 -0.691 1.00 0.38 H new ATOM 0 HB2 TRP A 69 -6.010 4.589 0.267 1.00 0.42 H new ATOM 0 HB3 TRP A 69 -4.735 4.182 -0.865 1.00 0.42 H new ATOM 0 HD1 TRP A 69 -5.242 7.045 1.767 1.00 0.45 H new ATOM 0 HE1 TRP A 69 -3.025 7.380 3.055 1.00 0.48 H new ATOM 0 HE3 TRP A 69 -2.438 3.515 -0.644 1.00 0.55 H new ATOM 0 HZ2 TRP A 69 -0.443 6.259 3.013 1.00 0.57 H new ATOM 0 HZ3 TRP A 69 -0.093 3.201 0.043 1.00 0.62 H new ATOM 0 HH2 TRP A 69 0.888 4.557 1.846 1.00 0.63 H new ATOM 1101 N GLY A 70 -4.494 6.066 -3.371 1.00 0.59 N ATOM 1102 CA GLY A 70 -3.450 6.475 -4.291 1.00 0.74 C ATOM 1103 C GLY A 70 -3.985 7.303 -5.444 1.00 0.86 C ATOM 1104 O GLY A 70 -4.056 6.826 -6.577 1.00 1.08 O ATOM 0 H GLY A 70 -5.152 5.383 -3.746 1.00 0.59 H new ATOM 0 HA2 GLY A 70 -2.699 7.052 -3.751 1.00 0.74 H new ATOM 0 HA3 GLY A 70 -2.950 5.590 -4.684 1.00 0.74 H new ATOM 1108 N GLY A 71 -4.361 8.545 -5.154 1.00 0.96 N ATOM 1109 CA GLY A 71 -4.886 9.418 -6.189 1.00 1.16 C ATOM 1110 C GLY A 71 -5.290 10.779 -5.654 1.00 1.26 C ATOM 1111 O GLY A 71 -4.666 11.790 -5.978 1.00 1.54 O ATOM 0 H GLY A 71 -4.312 8.962 -4.224 1.00 0.96 H new ATOM 0 HA2 GLY A 71 -4.134 9.546 -6.967 1.00 1.16 H new ATOM 0 HA3 GLY A 71 -5.750 8.944 -6.656 1.00 1.16 H new ATOM 1115 N GLN A 72 -6.337 10.805 -4.834 1.00 1.15 N ATOM 1116 CA GLN A 72 -6.828 12.052 -4.259 1.00 1.31 C ATOM 1117 C GLN A 72 -5.862 12.592 -3.208 1.00 1.31 C ATOM 1118 O GLN A 72 -5.974 13.743 -2.784 1.00 1.64 O ATOM 1119 CB GLN A 72 -8.210 11.842 -3.640 1.00 1.35 C ATOM 1120 CG GLN A 72 -8.264 10.678 -2.670 1.00 1.21 C ATOM 1121 CD GLN A 72 -9.402 10.798 -1.675 1.00 1.42 C ATOM 1122 OE1 GLN A 72 -10.190 9.868 -1.501 1.00 1.84 O ATOM 1123 NE2 GLN A 72 -9.494 11.947 -1.017 1.00 1.99 N ATOM 0 H GLN A 72 -6.861 9.976 -4.553 1.00 1.15 H new ATOM 0 HA GLN A 72 -6.903 12.785 -5.062 1.00 1.31 H new ATOM 0 HB2 GLN A 72 -8.510 12.752 -3.121 1.00 1.35 H new ATOM 0 HB3 GLN A 72 -8.935 11.676 -4.436 1.00 1.35 H new ATOM 0 HG2 GLN A 72 -8.372 9.749 -3.229 1.00 1.21 H new ATOM 0 HG3 GLN A 72 -7.319 10.616 -2.130 1.00 1.21 H new ATOM 0 HE21 GLN A 72 -8.819 12.691 -1.193 1.00 1.99 H new ATOM 0 HE22 GLN A 72 -10.240 12.086 -0.335 1.00 1.99 H new ATOM 1132 N TYR A 73 -4.915 11.756 -2.791 1.00 1.08 N ATOM 1133 CA TYR A 73 -3.933 12.156 -1.789 1.00 1.16 C ATOM 1134 C TYR A 73 -2.542 12.270 -2.405 1.00 1.24 C ATOM 1135 O TYR A 73 -1.693 13.010 -1.907 1.00 1.49 O ATOM 1136 CB TYR A 73 -3.911 11.153 -0.634 1.00 1.13 C ATOM 1137 CG TYR A 73 -5.145 11.207 0.239 1.00 1.13 C ATOM 1138 CD1 TYR A 73 -5.464 12.355 0.954 1.00 1.46 C ATOM 1139 CD2 TYR A 73 -5.991 10.111 0.346 1.00 0.90 C ATOM 1140 CE1 TYR A 73 -6.591 12.409 1.752 1.00 1.53 C ATOM 1141 CE2 TYR A 73 -7.120 10.157 1.141 1.00 0.97 C ATOM 1142 CZ TYR A 73 -7.416 11.306 1.842 1.00 1.27 C ATOM 1143 OH TYR A 73 -8.540 11.356 2.634 1.00 1.38 O ATOM 0 H TYR A 73 -4.807 10.800 -3.131 1.00 1.08 H new ATOM 0 HA TYR A 73 -4.222 13.134 -1.405 1.00 1.16 H new ATOM 0 HB2 TYR A 73 -3.807 10.147 -1.040 1.00 1.13 H new ATOM 0 HB3 TYR A 73 -3.032 11.341 -0.018 1.00 1.13 H new ATOM 0 HD1 TYR A 73 -4.820 13.220 0.885 1.00 1.46 H new ATOM 0 HD2 TYR A 73 -5.763 9.208 -0.201 1.00 0.90 H new ATOM 0 HE1 TYR A 73 -6.825 13.309 2.302 1.00 1.53 H new ATOM 0 HE2 TYR A 73 -7.768 9.296 1.213 1.00 0.97 H new ATOM 0 HH TYR A 73 -9.012 10.499 2.586 1.00 1.38 H new ATOM 1153 N ASN A 74 -2.318 11.533 -3.489 1.00 1.23 N ATOM 1154 CA ASN A 74 -1.033 11.547 -4.181 1.00 1.34 C ATOM 1155 C ASN A 74 0.108 11.199 -3.227 1.00 0.95 C ATOM 1156 O ASN A 74 1.089 11.935 -3.120 1.00 1.38 O ATOM 1157 CB ASN A 74 -0.787 12.916 -4.819 1.00 1.91 C ATOM 1158 CG ASN A 74 0.027 12.820 -6.096 1.00 2.53 C ATOM 1159 OD1 ASN A 74 -0.070 11.842 -6.836 1.00 3.01 O ATOM 1160 ND2 ASN A 74 0.837 13.840 -6.359 1.00 3.10 N ATOM 0 H ASN A 74 -3.013 10.916 -3.909 1.00 1.23 H new ATOM 0 HA ASN A 74 -1.064 10.791 -4.965 1.00 1.34 H new ATOM 0 HB2 ASN A 74 -1.744 13.390 -5.036 1.00 1.91 H new ATOM 0 HB3 ASN A 74 -0.267 13.558 -4.107 1.00 1.91 H new ATOM 0 HD21 ASN A 74 1.410 13.832 -7.203 1.00 3.10 H new ATOM 0 HD22 ASN A 74 0.886 14.631 -5.717 1.00 3.10 H new ATOM 1167 N HIS A 75 -0.031 10.072 -2.538 1.00 0.64 N ATOM 1168 CA HIS A 75 0.985 9.618 -1.594 1.00 0.65 C ATOM 1169 C HIS A 75 2.169 8.997 -2.332 1.00 0.56 C ATOM 1170 O HIS A 75 2.341 9.209 -3.533 1.00 1.01 O ATOM 1171 CB HIS A 75 0.376 8.608 -0.618 1.00 1.06 C ATOM 1172 CG HIS A 75 0.443 9.044 0.813 1.00 1.69 C ATOM 1173 ND1 HIS A 75 1.630 9.239 1.486 1.00 2.23 N ATOM 1174 CD2 HIS A 75 -0.541 9.330 1.698 1.00 2.43 C ATOM 1175 CE1 HIS A 75 1.373 9.624 2.724 1.00 2.72 C ATOM 1176 NE2 HIS A 75 0.064 9.687 2.877 1.00 2.80 N ATOM 0 H HIS A 75 -0.839 9.454 -2.615 1.00 0.64 H new ATOM 0 HA HIS A 75 1.348 10.479 -1.033 1.00 0.65 H new ATOM 0 HB2 HIS A 75 -0.666 8.436 -0.889 1.00 1.06 H new ATOM 0 HB3 HIS A 75 0.894 7.655 -0.724 1.00 1.06 H new ATOM 0 HD2 HIS A 75 -1.604 9.285 1.511 1.00 2.43 H new ATOM 0 HE1 HIS A 75 2.109 9.849 3.482 1.00 2.72 H new ATOM 0 HE2 HIS A 75 -0.420 9.957 3.733 1.00 2.80 H new ATOM 1185 N THR A 76 2.986 8.232 -1.611 1.00 0.64 N ATOM 1186 CA THR A 76 4.150 7.583 -2.207 1.00 0.64 C ATOM 1187 C THR A 76 4.368 6.197 -1.611 1.00 0.51 C ATOM 1188 O THR A 76 3.777 5.850 -0.588 1.00 0.43 O ATOM 1189 CB THR A 76 5.430 8.418 -2.007 1.00 0.89 C ATOM 1190 OG1 THR A 76 5.733 8.525 -0.611 1.00 1.17 O ATOM 1191 CG2 THR A 76 5.273 9.810 -2.603 1.00 1.07 C ATOM 0 H THR A 76 2.863 8.047 -0.615 1.00 0.64 H new ATOM 0 HA THR A 76 3.948 7.494 -3.274 1.00 0.64 H new ATOM 0 HB THR A 76 6.247 7.912 -2.520 1.00 0.89 H new ATOM 0 HG1 THR A 76 6.548 9.056 -0.493 1.00 1.17 H new ATOM 0 HG21 THR A 76 6.190 10.378 -2.448 1.00 1.07 H new ATOM 0 HG22 THR A 76 5.073 9.728 -3.671 1.00 1.07 H new ATOM 0 HG23 THR A 76 4.443 10.322 -2.117 1.00 1.07 H new ATOM 1199 N VAL A 77 5.222 5.407 -2.259 1.00 0.53 N ATOM 1200 CA VAL A 77 5.516 4.055 -1.799 1.00 0.49 C ATOM 1201 C VAL A 77 6.192 4.065 -0.431 1.00 0.40 C ATOM 1202 O VAL A 77 6.290 3.029 0.228 1.00 0.39 O ATOM 1203 CB VAL A 77 6.416 3.303 -2.798 1.00 0.61 C ATOM 1204 CG1 VAL A 77 5.603 2.812 -3.985 1.00 1.22 C ATOM 1205 CG2 VAL A 77 7.564 4.190 -3.258 1.00 1.25 C ATOM 0 H VAL A 77 5.722 5.682 -3.105 1.00 0.53 H new ATOM 0 HA VAL A 77 4.559 3.539 -1.721 1.00 0.49 H new ATOM 0 HB VAL A 77 6.839 2.435 -2.293 1.00 0.61 H new ATOM 0 HG11 VAL A 77 6.256 2.283 -4.680 1.00 1.22 H new ATOM 0 HG12 VAL A 77 4.821 2.137 -3.636 1.00 1.22 H new ATOM 0 HG13 VAL A 77 5.148 3.663 -4.491 1.00 1.22 H new ATOM 0 HG21 VAL A 77 8.188 3.641 -3.963 1.00 1.25 H new ATOM 0 HG22 VAL A 77 7.164 5.080 -3.744 1.00 1.25 H new ATOM 0 HG23 VAL A 77 8.163 4.485 -2.397 1.00 1.25 H new ATOM 1215 N GLN A 78 6.657 5.237 -0.011 1.00 0.42 N ATOM 1216 CA GLN A 78 7.320 5.377 1.281 1.00 0.42 C ATOM 1217 C GLN A 78 6.383 4.980 2.417 1.00 0.37 C ATOM 1218 O GLN A 78 6.599 3.970 3.088 1.00 0.35 O ATOM 1219 CB GLN A 78 7.800 6.816 1.479 1.00 0.54 C ATOM 1220 CG GLN A 78 9.135 6.920 2.199 1.00 1.05 C ATOM 1221 CD GLN A 78 9.547 8.356 2.460 1.00 1.49 C ATOM 1222 OE1 GLN A 78 8.788 9.290 2.202 1.00 2.24 O ATOM 1223 NE2 GLN A 78 10.758 8.539 2.977 1.00 1.87 N ATOM 0 H GLN A 78 6.587 6.103 -0.546 1.00 0.42 H new ATOM 0 HA GLN A 78 8.182 4.710 1.294 1.00 0.42 H new ATOM 0 HB2 GLN A 78 7.883 7.299 0.506 1.00 0.54 H new ATOM 0 HB3 GLN A 78 7.048 7.366 2.045 1.00 0.54 H new ATOM 0 HG2 GLN A 78 9.075 6.385 3.147 1.00 1.05 H new ATOM 0 HG3 GLN A 78 9.904 6.428 1.604 1.00 1.05 H new ATOM 0 HE21 GLN A 78 11.355 7.736 3.175 1.00 1.87 H new ATOM 0 HE22 GLN A 78 11.091 9.483 3.175 1.00 1.87 H new ATOM 1232 N THR A 79 5.343 5.782 2.625 1.00 0.42 N ATOM 1233 CA THR A 79 4.366 5.515 3.676 1.00 0.45 C ATOM 1234 C THR A 79 3.776 4.116 3.531 1.00 0.39 C ATOM 1235 O THR A 79 3.460 3.459 4.524 1.00 0.40 O ATOM 1236 CB THR A 79 3.224 6.549 3.656 1.00 0.56 C ATOM 1237 OG1 THR A 79 3.760 7.870 3.512 1.00 0.65 O ATOM 1238 CG2 THR A 79 2.399 6.468 4.930 1.00 0.71 C ATOM 0 H THR A 79 5.155 6.623 2.079 1.00 0.42 H new ATOM 0 HA THR A 79 4.893 5.588 4.627 1.00 0.45 H new ATOM 0 HB THR A 79 2.577 6.326 2.808 1.00 0.56 H new ATOM 0 HG1 THR A 79 3.373 8.456 4.195 1.00 0.65 H new ATOM 0 HG21 THR A 79 1.599 7.207 4.893 1.00 0.71 H new ATOM 0 HG22 THR A 79 1.968 5.471 5.022 1.00 0.71 H new ATOM 0 HG23 THR A 79 3.038 6.668 5.790 1.00 0.71 H new ATOM 1246 N LEU A 80 3.630 3.669 2.287 1.00 0.35 N ATOM 1247 CA LEU A 80 3.081 2.348 2.006 1.00 0.34 C ATOM 1248 C LEU A 80 3.953 1.258 2.621 1.00 0.32 C ATOM 1249 O LEU A 80 3.449 0.269 3.151 1.00 0.34 O ATOM 1250 CB LEU A 80 2.965 2.136 0.493 1.00 0.37 C ATOM 1251 CG LEU A 80 2.600 0.715 0.054 1.00 0.42 C ATOM 1252 CD1 LEU A 80 1.225 0.329 0.578 1.00 0.47 C ATOM 1253 CD2 LEU A 80 2.645 0.600 -1.462 1.00 0.50 C ATOM 0 H LEU A 80 3.885 4.204 1.457 1.00 0.35 H new ATOM 0 HA LEU A 80 2.088 2.288 2.452 1.00 0.34 H new ATOM 0 HB2 LEU A 80 2.213 2.823 0.104 1.00 0.37 H new ATOM 0 HB3 LEU A 80 3.914 2.408 0.031 1.00 0.37 H new ATOM 0 HG LEU A 80 3.332 0.026 0.475 1.00 0.42 H new ATOM 0 HD11 LEU A 80 0.984 -0.684 0.255 1.00 0.47 H new ATOM 0 HD12 LEU A 80 1.225 0.373 1.667 1.00 0.47 H new ATOM 0 HD13 LEU A 80 0.479 1.021 0.187 1.00 0.47 H new ATOM 0 HD21 LEU A 80 2.383 -0.416 -1.758 1.00 0.50 H new ATOM 0 HD22 LEU A 80 1.935 1.300 -1.901 1.00 0.50 H new ATOM 0 HD23 LEU A 80 3.650 0.833 -1.815 1.00 0.50 H new ATOM 1265 N PHE A 81 5.266 1.445 2.537 1.00 0.33 N ATOM 1266 CA PHE A 81 6.214 0.484 3.089 1.00 0.36 C ATOM 1267 C PHE A 81 6.063 0.371 4.605 1.00 0.37 C ATOM 1268 O PHE A 81 5.915 -0.727 5.144 1.00 0.38 O ATOM 1269 CB PHE A 81 7.645 0.893 2.733 1.00 0.41 C ATOM 1270 CG PHE A 81 8.603 -0.261 2.678 1.00 0.47 C ATOM 1271 CD1 PHE A 81 8.705 -1.040 1.536 1.00 0.59 C ATOM 1272 CD2 PHE A 81 9.405 -0.567 3.766 1.00 0.55 C ATOM 1273 CE1 PHE A 81 9.585 -2.102 1.480 1.00 0.71 C ATOM 1274 CE2 PHE A 81 10.288 -1.628 3.717 1.00 0.67 C ATOM 1275 CZ PHE A 81 10.379 -2.397 2.573 1.00 0.73 C ATOM 0 H PHE A 81 5.698 2.254 2.091 1.00 0.33 H new ATOM 0 HA PHE A 81 6.001 -0.492 2.653 1.00 0.36 H new ATOM 0 HB2 PHE A 81 7.640 1.397 1.767 1.00 0.41 H new ATOM 0 HB3 PHE A 81 8.001 1.615 3.467 1.00 0.41 H new ATOM 0 HD1 PHE A 81 8.088 -0.813 0.679 1.00 0.59 H new ATOM 0 HD2 PHE A 81 9.339 0.031 4.663 1.00 0.55 H new ATOM 0 HE1 PHE A 81 9.653 -2.701 0.584 1.00 0.71 H new ATOM 0 HE2 PHE A 81 10.907 -1.856 4.572 1.00 0.67 H new ATOM 0 HZ PHE A 81 11.069 -3.227 2.532 1.00 0.73 H new ATOM 1285 N ALA A 82 6.102 1.515 5.283 1.00 0.45 N ATOM 1286 CA ALA A 82 5.980 1.556 6.738 1.00 0.52 C ATOM 1287 C ALA A 82 4.631 1.019 7.212 1.00 0.45 C ATOM 1288 O ALA A 82 4.468 0.684 8.386 1.00 0.43 O ATOM 1289 CB ALA A 82 6.185 2.976 7.241 1.00 0.67 C ATOM 0 H ALA A 82 6.218 2.429 4.846 1.00 0.45 H new ATOM 0 HA ALA A 82 6.755 0.910 7.152 1.00 0.52 H new ATOM 0 HB1 ALA A 82 6.092 2.994 8.327 1.00 0.67 H new ATOM 0 HB2 ALA A 82 7.178 3.323 6.956 1.00 0.67 H new ATOM 0 HB3 ALA A 82 5.432 3.630 6.801 1.00 0.67 H new ATOM 1295 N LEU A 83 3.668 0.940 6.300 1.00 0.44 N ATOM 1296 CA LEU A 83 2.335 0.447 6.638 1.00 0.41 C ATOM 1297 C LEU A 83 2.381 -1.025 7.037 1.00 0.36 C ATOM 1298 O LEU A 83 1.958 -1.392 8.135 1.00 0.36 O ATOM 1299 CB LEU A 83 1.381 0.646 5.457 1.00 0.46 C ATOM 1300 CG LEU A 83 0.030 -0.062 5.579 1.00 0.53 C ATOM 1301 CD1 LEU A 83 -0.836 0.611 6.632 1.00 1.08 C ATOM 1302 CD2 LEU A 83 -0.681 -0.078 4.234 1.00 1.23 C ATOM 0 H LEU A 83 3.784 1.210 5.323 1.00 0.44 H new ATOM 0 HA LEU A 83 1.968 1.019 7.490 1.00 0.41 H new ATOM 0 HB2 LEU A 83 1.203 1.714 5.332 1.00 0.46 H new ATOM 0 HB3 LEU A 83 1.875 0.297 4.550 1.00 0.46 H new ATOM 0 HG LEU A 83 0.207 -1.091 5.891 1.00 0.53 H new ATOM 0 HD11 LEU A 83 -1.792 0.092 6.703 1.00 1.08 H new ATOM 0 HD12 LEU A 83 -0.330 0.574 7.597 1.00 1.08 H new ATOM 0 HD13 LEU A 83 -1.007 1.650 6.352 1.00 1.08 H new ATOM 0 HD21 LEU A 83 -1.641 -0.585 4.336 1.00 1.23 H new ATOM 0 HD22 LEU A 83 -0.845 0.946 3.897 1.00 1.23 H new ATOM 0 HD23 LEU A 83 -0.067 -0.606 3.504 1.00 1.23 H new ATOM 1314 N PHE A 84 2.893 -1.864 6.143 1.00 0.37 N ATOM 1315 CA PHE A 84 2.988 -3.297 6.404 1.00 0.39 C ATOM 1316 C PHE A 84 3.818 -3.573 7.655 1.00 0.39 C ATOM 1317 O PHE A 84 3.618 -4.581 8.333 1.00 0.41 O ATOM 1318 CB PHE A 84 3.602 -4.015 5.200 1.00 0.45 C ATOM 1319 CG PHE A 84 2.942 -3.672 3.895 1.00 0.41 C ATOM 1320 CD1 PHE A 84 1.591 -3.909 3.705 1.00 0.46 C ATOM 1321 CD2 PHE A 84 3.672 -3.111 2.858 1.00 0.40 C ATOM 1322 CE1 PHE A 84 0.979 -3.594 2.506 1.00 0.46 C ATOM 1323 CE2 PHE A 84 3.066 -2.794 1.658 1.00 0.41 C ATOM 1324 CZ PHE A 84 1.724 -3.038 1.477 1.00 0.42 C ATOM 0 H PHE A 84 3.249 -1.577 5.231 1.00 0.37 H new ATOM 0 HA PHE A 84 1.980 -3.677 6.571 1.00 0.39 H new ATOM 0 HB2 PHE A 84 4.661 -3.764 5.139 1.00 0.45 H new ATOM 0 HB3 PHE A 84 3.538 -5.092 5.358 1.00 0.45 H new ATOM 0 HD1 PHE A 84 1.008 -4.345 4.503 1.00 0.46 H new ATOM 0 HD2 PHE A 84 4.727 -2.920 2.990 1.00 0.40 H new ATOM 0 HE1 PHE A 84 -0.076 -3.780 2.371 1.00 0.46 H new ATOM 0 HE2 PHE A 84 3.646 -2.354 0.861 1.00 0.41 H new ATOM 0 HZ PHE A 84 1.252 -2.797 0.536 1.00 0.42 H new ATOM 1334 N LYS A 85 4.752 -2.672 7.952 1.00 0.43 N ATOM 1335 CA LYS A 85 5.615 -2.814 9.122 1.00 0.47 C ATOM 1336 C LYS A 85 4.794 -3.002 10.396 1.00 0.48 C ATOM 1337 O LYS A 85 5.212 -3.704 11.318 1.00 0.51 O ATOM 1338 CB LYS A 85 6.520 -1.589 9.264 1.00 0.56 C ATOM 1339 CG LYS A 85 7.970 -1.932 9.563 1.00 0.83 C ATOM 1340 CD LYS A 85 8.924 -1.063 8.760 1.00 0.64 C ATOM 1341 CE LYS A 85 10.316 -1.050 9.370 1.00 1.03 C ATOM 1342 NZ LYS A 85 11.226 -2.024 8.705 1.00 1.59 N ATOM 0 H LYS A 85 4.930 -1.835 7.397 1.00 0.43 H new ATOM 0 HA LYS A 85 6.230 -3.702 8.978 1.00 0.47 H new ATOM 0 HB2 LYS A 85 6.476 -1.007 8.343 1.00 0.56 H new ATOM 0 HB3 LYS A 85 6.134 -0.954 10.061 1.00 0.56 H new ATOM 0 HG2 LYS A 85 8.164 -1.800 10.627 1.00 0.83 H new ATOM 0 HG3 LYS A 85 8.152 -2.982 9.333 1.00 0.83 H new ATOM 0 HD2 LYS A 85 8.978 -1.432 7.736 1.00 0.64 H new ATOM 0 HD3 LYS A 85 8.537 -0.045 8.712 1.00 0.64 H new ATOM 0 HE2 LYS A 85 10.737 -0.048 9.291 1.00 1.03 H new ATOM 0 HE3 LYS A 85 10.248 -1.284 10.432 1.00 1.03 H new ATOM 0 HZ1 LYS A 85 12.164 -1.983 9.151 1.00 1.59 H new ATOM 0 HZ2 LYS A 85 10.838 -2.984 8.802 1.00 1.59 H new ATOM 0 HZ3 LYS A 85 11.312 -1.786 7.696 1.00 1.59 H new ATOM 1356 N LYS A 86 3.625 -2.368 10.440 1.00 0.52 N ATOM 1357 CA LYS A 86 2.744 -2.460 11.600 1.00 0.59 C ATOM 1358 C LYS A 86 2.364 -3.909 11.889 1.00 0.61 C ATOM 1359 O LYS A 86 2.336 -4.334 13.044 1.00 0.69 O ATOM 1360 CB LYS A 86 1.483 -1.627 11.372 1.00 0.71 C ATOM 1361 CG LYS A 86 0.575 -1.550 12.589 1.00 1.05 C ATOM 1362 CD LYS A 86 -0.795 -1.002 12.227 1.00 1.31 C ATOM 1363 CE LYS A 86 -1.860 -2.086 12.274 1.00 1.84 C ATOM 1364 NZ LYS A 86 -3.219 -1.545 11.994 1.00 2.31 N ATOM 0 H LYS A 86 3.266 -1.784 9.684 1.00 0.52 H new ATOM 0 HA LYS A 86 3.282 -2.069 12.463 1.00 0.59 H new ATOM 0 HB2 LYS A 86 1.773 -0.617 11.081 1.00 0.71 H new ATOM 0 HB3 LYS A 86 0.924 -2.051 10.538 1.00 0.71 H new ATOM 0 HG2 LYS A 86 0.467 -2.542 13.027 1.00 1.05 H new ATOM 0 HG3 LYS A 86 1.034 -0.915 13.347 1.00 1.05 H new ATOM 0 HD2 LYS A 86 -1.060 -0.200 12.916 1.00 1.31 H new ATOM 0 HD3 LYS A 86 -0.761 -0.567 11.228 1.00 1.31 H new ATOM 0 HE2 LYS A 86 -1.621 -2.861 11.546 1.00 1.84 H new ATOM 0 HE3 LYS A 86 -1.853 -2.559 13.256 1.00 1.84 H new ATOM 0 HZ1 LYS A 86 -3.915 -2.316 12.036 1.00 2.31 H new ATOM 0 HZ2 LYS A 86 -3.459 -0.824 12.704 1.00 2.31 H new ATOM 0 HZ3 LYS A 86 -3.234 -1.117 11.046 1.00 2.31 H new ATOM 1378 N LEU A 87 2.073 -4.662 10.834 1.00 0.61 N ATOM 1379 CA LEU A 87 1.692 -6.063 10.976 1.00 0.70 C ATOM 1380 C LEU A 87 2.910 -6.975 10.871 1.00 0.63 C ATOM 1381 O LEU A 87 2.792 -8.196 10.970 1.00 0.74 O ATOM 1382 CB LEU A 87 0.662 -6.444 9.912 1.00 0.80 C ATOM 1383 CG LEU A 87 -0.775 -6.578 10.418 1.00 1.04 C ATOM 1384 CD1 LEU A 87 -1.752 -5.991 9.413 1.00 1.57 C ATOM 1385 CD2 LEU A 87 -1.108 -8.035 10.699 1.00 1.46 C ATOM 0 H LEU A 87 2.094 -4.326 9.871 1.00 0.61 H new ATOM 0 HA LEU A 87 1.250 -6.193 11.964 1.00 0.70 H new ATOM 0 HB2 LEU A 87 0.684 -5.693 9.122 1.00 0.80 H new ATOM 0 HB3 LEU A 87 0.962 -7.390 9.461 1.00 0.80 H new ATOM 0 HG LEU A 87 -0.865 -6.019 11.350 1.00 1.04 H new ATOM 0 HD11 LEU A 87 -2.769 -6.096 9.791 1.00 1.57 H new ATOM 0 HD12 LEU A 87 -1.528 -4.935 9.262 1.00 1.57 H new ATOM 0 HD13 LEU A 87 -1.661 -6.521 8.465 1.00 1.57 H new ATOM 0 HD21 LEU A 87 -2.134 -8.111 11.058 1.00 1.46 H new ATOM 0 HD22 LEU A 87 -1.000 -8.616 9.783 1.00 1.46 H new ATOM 0 HD23 LEU A 87 -0.429 -8.424 11.457 1.00 1.46 H new ATOM 1397 N LYS A 88 4.079 -6.372 10.669 1.00 0.52 N ATOM 1398 CA LYS A 88 5.324 -7.126 10.552 1.00 0.53 C ATOM 1399 C LYS A 88 5.223 -8.173 9.443 1.00 0.51 C ATOM 1400 O LYS A 88 5.610 -9.327 9.629 1.00 0.56 O ATOM 1401 CB LYS A 88 5.665 -7.804 11.882 1.00 0.69 C ATOM 1402 CG LYS A 88 5.878 -6.827 13.026 1.00 1.16 C ATOM 1403 CD LYS A 88 5.166 -7.286 14.289 1.00 1.45 C ATOM 1404 CE LYS A 88 4.750 -6.109 15.155 1.00 2.05 C ATOM 1405 NZ LYS A 88 3.506 -6.394 15.920 1.00 2.87 N ATOM 0 H LYS A 88 4.190 -5.362 10.583 1.00 0.52 H new ATOM 0 HA LYS A 88 6.120 -6.427 10.297 1.00 0.53 H new ATOM 0 HB2 LYS A 88 4.861 -8.491 12.147 1.00 0.69 H new ATOM 0 HB3 LYS A 88 6.567 -8.403 11.754 1.00 0.69 H new ATOM 0 HG2 LYS A 88 6.945 -6.725 13.225 1.00 1.16 H new ATOM 0 HG3 LYS A 88 5.512 -5.842 12.738 1.00 1.16 H new ATOM 0 HD2 LYS A 88 4.286 -7.869 14.020 1.00 1.45 H new ATOM 0 HD3 LYS A 88 5.822 -7.944 14.859 1.00 1.45 H new ATOM 0 HE2 LYS A 88 5.555 -5.867 15.849 1.00 2.05 H new ATOM 0 HE3 LYS A 88 4.596 -5.232 14.526 1.00 2.05 H new ATOM 0 HZ1 LYS A 88 3.256 -5.566 16.498 1.00 2.87 H new ATOM 0 HZ2 LYS A 88 2.731 -6.600 15.258 1.00 2.87 H new ATOM 0 HZ3 LYS A 88 3.660 -7.215 16.540 1.00 2.87 H new ATOM 1419 N LEU A 89 4.705 -7.759 8.292 1.00 0.47 N ATOM 1420 CA LEU A 89 4.552 -8.659 7.154 1.00 0.46 C ATOM 1421 C LEU A 89 5.805 -8.653 6.285 1.00 0.45 C ATOM 1422 O LEU A 89 5.871 -7.947 5.277 1.00 0.43 O ATOM 1423 CB LEU A 89 3.332 -8.259 6.321 1.00 0.48 C ATOM 1424 CG LEU A 89 1.998 -8.288 7.069 1.00 0.78 C ATOM 1425 CD1 LEU A 89 0.977 -7.402 6.373 1.00 1.25 C ATOM 1426 CD2 LEU A 89 1.482 -9.714 7.181 1.00 1.31 C ATOM 0 H LEU A 89 4.384 -6.806 8.122 1.00 0.47 H new ATOM 0 HA LEU A 89 4.404 -9.669 7.537 1.00 0.46 H new ATOM 0 HB2 LEU A 89 3.491 -7.253 5.932 1.00 0.48 H new ATOM 0 HB3 LEU A 89 3.264 -8.926 5.462 1.00 0.48 H new ATOM 0 HG LEU A 89 2.158 -7.901 8.075 1.00 0.78 H new ATOM 0 HD11 LEU A 89 0.034 -7.435 6.919 1.00 1.25 H new ATOM 0 HD12 LEU A 89 1.344 -6.376 6.345 1.00 1.25 H new ATOM 0 HD13 LEU A 89 0.819 -7.759 5.355 1.00 1.25 H new ATOM 0 HD21 LEU A 89 0.532 -9.716 7.716 1.00 1.31 H new ATOM 0 HD22 LEU A 89 1.338 -10.128 6.183 1.00 1.31 H new ATOM 0 HD23 LEU A 89 2.206 -10.321 7.724 1.00 1.31 H new ATOM 1438 N HIS A 90 6.797 -9.445 6.685 1.00 0.55 N ATOM 1439 CA HIS A 90 8.056 -9.540 5.951 1.00 0.64 C ATOM 1440 C HIS A 90 7.824 -9.918 4.489 1.00 0.60 C ATOM 1441 O HIS A 90 8.721 -9.784 3.656 1.00 0.69 O ATOM 1442 CB HIS A 90 8.979 -10.564 6.615 1.00 0.81 C ATOM 1443 CG HIS A 90 10.056 -9.945 7.453 1.00 0.97 C ATOM 1444 ND1 HIS A 90 11.382 -10.317 7.370 1.00 1.62 N ATOM 1445 CD2 HIS A 90 9.999 -8.971 8.393 1.00 0.98 C ATOM 1446 CE1 HIS A 90 12.093 -9.601 8.223 1.00 1.84 C ATOM 1447 NE2 HIS A 90 11.278 -8.777 8.856 1.00 1.38 N ATOM 0 H HIS A 90 6.752 -10.033 7.517 1.00 0.55 H new ATOM 0 HA HIS A 90 8.529 -8.558 5.975 1.00 0.64 H new ATOM 0 HB2 HIS A 90 8.381 -11.229 7.239 1.00 0.81 H new ATOM 0 HB3 HIS A 90 9.440 -11.180 5.843 1.00 0.81 H new ATOM 0 HD2 HIS A 90 9.113 -8.445 8.718 1.00 0.98 H new ATOM 0 HE1 HIS A 90 13.159 -9.677 8.376 1.00 1.84 H new ATOM 0 HE2 HIS A 90 11.553 -8.105 9.573 1.00 1.38 H new ATOM 1456 N ASN A 91 6.621 -10.395 4.182 1.00 0.54 N ATOM 1457 CA ASN A 91 6.280 -10.789 2.820 1.00 0.55 C ATOM 1458 C ASN A 91 5.811 -9.588 2.003 1.00 0.46 C ATOM 1459 O ASN A 91 6.270 -9.370 0.882 1.00 0.45 O ATOM 1460 CB ASN A 91 5.192 -11.865 2.834 1.00 0.63 C ATOM 1461 CG ASN A 91 5.679 -13.175 3.421 1.00 1.13 C ATOM 1462 OD1 ASN A 91 6.436 -13.192 4.391 1.00 1.98 O ATOM 1463 ND2 ASN A 91 5.245 -14.285 2.831 1.00 1.60 N ATOM 0 H ASN A 91 5.867 -10.518 4.858 1.00 0.54 H new ATOM 0 HA ASN A 91 7.178 -11.194 2.353 1.00 0.55 H new ATOM 0 HB2 ASN A 91 4.339 -11.507 3.410 1.00 0.63 H new ATOM 0 HB3 ASN A 91 4.840 -12.035 1.816 1.00 0.63 H new ATOM 0 HD21 ASN A 91 5.539 -15.197 3.181 1.00 1.60 H new ATOM 0 HD22 ASN A 91 4.618 -14.224 2.029 1.00 1.60 H new ATOM 1470 N ALA A 92 4.891 -8.817 2.573 1.00 0.42 N ATOM 1471 CA ALA A 92 4.351 -7.639 1.904 1.00 0.39 C ATOM 1472 C ALA A 92 5.459 -6.689 1.455 1.00 0.36 C ATOM 1473 O ALA A 92 5.430 -6.175 0.337 1.00 0.38 O ATOM 1474 CB ALA A 92 3.376 -6.917 2.821 1.00 0.41 C ATOM 0 H ALA A 92 4.502 -8.988 3.500 1.00 0.42 H new ATOM 0 HA ALA A 92 3.823 -7.975 1.012 1.00 0.39 H new ATOM 0 HB1 ALA A 92 2.979 -6.039 2.311 1.00 0.41 H new ATOM 0 HB2 ALA A 92 2.557 -7.587 3.081 1.00 0.41 H new ATOM 0 HB3 ALA A 92 3.893 -6.606 3.729 1.00 0.41 H new ATOM 1480 N MET A 93 6.430 -6.452 2.333 1.00 0.39 N ATOM 1481 CA MET A 93 7.542 -5.559 2.017 1.00 0.43 C ATOM 1482 C MET A 93 8.323 -6.054 0.801 1.00 0.40 C ATOM 1483 O MET A 93 8.443 -5.347 -0.198 1.00 0.39 O ATOM 1484 CB MET A 93 8.477 -5.413 3.221 1.00 0.55 C ATOM 1485 CG MET A 93 8.740 -6.714 3.960 1.00 0.71 C ATOM 1486 SD MET A 93 9.973 -6.533 5.264 1.00 1.06 S ATOM 1487 CE MET A 93 9.091 -5.486 6.418 1.00 1.29 C ATOM 0 H MET A 93 6.470 -6.864 3.265 1.00 0.39 H new ATOM 0 HA MET A 93 7.123 -4.582 1.777 1.00 0.43 H new ATOM 0 HB2 MET A 93 9.428 -5.001 2.882 1.00 0.55 H new ATOM 0 HB3 MET A 93 8.047 -4.692 3.917 1.00 0.55 H new ATOM 0 HG2 MET A 93 7.808 -7.076 4.394 1.00 0.71 H new ATOM 0 HG3 MET A 93 9.076 -7.470 3.250 1.00 0.71 H new ATOM 0 HE1 MET A 93 9.619 -5.470 7.372 1.00 1.29 H new ATOM 0 HE2 MET A 93 9.033 -4.473 6.019 1.00 1.29 H new ATOM 0 HE3 MET A 93 8.084 -5.876 6.567 1.00 1.29 H new ATOM 1497 N ARG A 94 8.854 -7.272 0.894 1.00 0.44 N ATOM 1498 CA ARG A 94 9.625 -7.858 -0.201 1.00 0.45 C ATOM 1499 C ARG A 94 8.789 -7.958 -1.475 1.00 0.44 C ATOM 1500 O ARG A 94 9.325 -8.150 -2.566 1.00 0.49 O ATOM 1501 CB ARG A 94 10.153 -9.240 0.196 1.00 0.55 C ATOM 1502 CG ARG A 94 9.087 -10.326 0.215 1.00 1.28 C ATOM 1503 CD ARG A 94 9.706 -11.711 0.324 1.00 1.44 C ATOM 1504 NE ARG A 94 10.349 -11.923 1.619 1.00 1.97 N ATOM 1505 CZ ARG A 94 10.168 -13.009 2.366 1.00 2.47 C ATOM 1506 NH1 ARG A 94 9.369 -13.981 1.946 1.00 2.58 N ATOM 1507 NH2 ARG A 94 10.788 -13.124 3.532 1.00 3.39 N ATOM 0 H ARG A 94 8.765 -7.871 1.715 1.00 0.44 H new ATOM 0 HA ARG A 94 10.471 -7.201 -0.403 1.00 0.45 H new ATOM 0 HB2 ARG A 94 10.941 -9.530 -0.499 1.00 0.55 H new ATOM 0 HB3 ARG A 94 10.608 -9.174 1.184 1.00 0.55 H new ATOM 0 HG2 ARG A 94 8.412 -10.161 1.055 1.00 1.28 H new ATOM 0 HG3 ARG A 94 8.487 -10.265 -0.693 1.00 1.28 H new ATOM 0 HD2 ARG A 94 8.934 -12.466 0.175 1.00 1.44 H new ATOM 0 HD3 ARG A 94 10.440 -11.844 -0.471 1.00 1.44 H new ATOM 0 HE ARG A 94 10.973 -11.196 1.971 1.00 1.97 H new ATOM 0 HH11 ARG A 94 8.892 -13.897 1.048 1.00 2.58 H new ATOM 0 HH12 ARG A 94 9.232 -14.813 2.521 1.00 2.58 H new ATOM 0 HH21 ARG A 94 11.405 -12.379 3.857 1.00 3.39 H new ATOM 0 HH22 ARG A 94 10.648 -13.957 4.104 1.00 3.39 H new ATOM 1521 N LEU A 95 7.474 -7.828 -1.329 1.00 0.44 N ATOM 1522 CA LEU A 95 6.566 -7.903 -2.468 1.00 0.47 C ATOM 1523 C LEU A 95 6.666 -6.651 -3.332 1.00 0.46 C ATOM 1524 O LEU A 95 6.654 -6.730 -4.561 1.00 0.52 O ATOM 1525 CB LEU A 95 5.125 -8.090 -1.986 1.00 0.53 C ATOM 1526 CG LEU A 95 4.471 -9.411 -2.390 1.00 0.55 C ATOM 1527 CD1 LEU A 95 3.879 -10.106 -1.174 1.00 0.79 C ATOM 1528 CD2 LEU A 95 3.399 -9.173 -3.442 1.00 0.67 C ATOM 0 H LEU A 95 7.013 -7.670 -0.433 1.00 0.44 H new ATOM 0 HA LEU A 95 6.856 -8.762 -3.073 1.00 0.47 H new ATOM 0 HB2 LEU A 95 5.109 -8.013 -0.899 1.00 0.53 H new ATOM 0 HB3 LEU A 95 4.520 -7.270 -2.373 1.00 0.53 H new ATOM 0 HG LEU A 95 5.236 -10.059 -2.818 1.00 0.55 H new ATOM 0 HD11 LEU A 95 3.418 -11.045 -1.480 1.00 0.79 H new ATOM 0 HD12 LEU A 95 4.669 -10.309 -0.451 1.00 0.79 H new ATOM 0 HD13 LEU A 95 3.126 -9.463 -0.718 1.00 0.79 H new ATOM 0 HD21 LEU A 95 2.943 -10.124 -3.719 1.00 0.67 H new ATOM 0 HD22 LEU A 95 2.635 -8.508 -3.039 1.00 0.67 H new ATOM 0 HD23 LEU A 95 3.849 -8.716 -4.323 1.00 0.67 H new ATOM 1540 N ILE A 96 6.768 -5.492 -2.684 1.00 0.43 N ATOM 1541 CA ILE A 96 6.866 -4.224 -3.397 1.00 0.50 C ATOM 1542 C ILE A 96 8.129 -3.460 -3.001 1.00 0.61 C ATOM 1543 O ILE A 96 8.092 -2.247 -2.789 1.00 1.29 O ATOM 1544 CB ILE A 96 5.634 -3.334 -3.136 1.00 0.58 C ATOM 1545 CG1 ILE A 96 5.421 -3.138 -1.633 1.00 0.52 C ATOM 1546 CG2 ILE A 96 4.395 -3.944 -3.775 1.00 0.76 C ATOM 1547 CD1 ILE A 96 5.370 -1.683 -1.215 1.00 0.48 C ATOM 0 H ILE A 96 6.785 -5.407 -1.668 1.00 0.43 H new ATOM 0 HA ILE A 96 6.912 -4.464 -4.459 1.00 0.50 H new ATOM 0 HB ILE A 96 5.811 -2.358 -3.587 1.00 0.58 H new ATOM 0 HG12 ILE A 96 4.491 -3.625 -1.339 1.00 0.52 H new ATOM 0 HG13 ILE A 96 6.226 -3.635 -1.092 1.00 0.52 H new ATOM 0 HG21 ILE A 96 3.534 -3.304 -3.582 1.00 0.76 H new ATOM 0 HG22 ILE A 96 4.547 -4.033 -4.851 1.00 0.76 H new ATOM 0 HG23 ILE A 96 4.216 -4.932 -3.351 1.00 0.76 H new ATOM 0 HD11 ILE A 96 5.217 -1.619 -0.138 1.00 0.48 H new ATOM 0 HD12 ILE A 96 6.309 -1.196 -1.478 1.00 0.48 H new ATOM 0 HD13 ILE A 96 4.547 -1.186 -1.729 1.00 0.48 H new ATOM 1559 N LYS A 97 9.245 -4.176 -2.908 1.00 0.66 N ATOM 1560 CA LYS A 97 10.516 -3.561 -2.538 1.00 0.66 C ATOM 1561 C LYS A 97 11.249 -3.045 -3.773 1.00 0.82 C ATOM 1562 O LYS A 97 11.961 -2.043 -3.713 1.00 1.43 O ATOM 1563 CB LYS A 97 11.395 -4.565 -1.789 1.00 0.74 C ATOM 1564 CG LYS A 97 11.641 -5.854 -2.555 1.00 1.33 C ATOM 1565 CD LYS A 97 13.044 -6.386 -2.314 1.00 1.77 C ATOM 1566 CE LYS A 97 13.093 -7.299 -1.099 1.00 2.29 C ATOM 1567 NZ LYS A 97 14.422 -7.264 -0.431 1.00 2.85 N ATOM 0 H LYS A 97 9.296 -5.180 -3.083 1.00 0.66 H new ATOM 0 HA LYS A 97 10.306 -2.716 -1.883 1.00 0.66 H new ATOM 0 HB2 LYS A 97 12.354 -4.098 -1.564 1.00 0.74 H new ATOM 0 HB3 LYS A 97 10.926 -4.804 -0.835 1.00 0.74 H new ATOM 0 HG2 LYS A 97 10.910 -6.603 -2.252 1.00 1.33 H new ATOM 0 HG3 LYS A 97 11.495 -5.679 -3.621 1.00 1.33 H new ATOM 0 HD2 LYS A 97 13.383 -6.932 -3.194 1.00 1.77 H new ATOM 0 HD3 LYS A 97 13.731 -5.552 -2.172 1.00 1.77 H new ATOM 0 HE2 LYS A 97 12.322 -7.000 -0.389 1.00 2.29 H new ATOM 0 HE3 LYS A 97 12.867 -8.321 -1.404 1.00 2.29 H new ATOM 0 HZ1 LYS A 97 14.414 -7.900 0.392 1.00 2.85 H new ATOM 0 HZ2 LYS A 97 15.155 -7.574 -1.100 1.00 2.85 H new ATOM 0 HZ3 LYS A 97 14.627 -6.294 -0.117 1.00 2.85 H new ATOM 1581 N ASP A 98 11.078 -3.743 -4.890 1.00 0.74 N ATOM 1582 CA ASP A 98 11.717 -3.357 -6.143 1.00 0.85 C ATOM 1583 C ASP A 98 11.124 -2.063 -6.699 1.00 0.73 C ATOM 1584 O ASP A 98 11.516 -1.606 -7.773 1.00 0.84 O ATOM 1585 CB ASP A 98 11.573 -4.477 -7.176 1.00 1.04 C ATOM 1586 CG ASP A 98 12.878 -5.210 -7.420 1.00 1.30 C ATOM 1587 OD1 ASP A 98 13.853 -4.559 -7.851 1.00 1.64 O ATOM 1588 OD2 ASP A 98 12.923 -6.435 -7.181 1.00 1.63 O ATOM 0 H ASP A 98 10.501 -4.581 -4.954 1.00 0.74 H new ATOM 0 HA ASP A 98 12.773 -3.185 -5.937 1.00 0.85 H new ATOM 0 HB2 ASP A 98 10.819 -5.187 -6.836 1.00 1.04 H new ATOM 0 HB3 ASP A 98 11.214 -4.057 -8.116 1.00 1.04 H new ATOM 1593 N TYR A 99 10.181 -1.475 -5.966 1.00 0.60 N ATOM 1594 CA TYR A 99 9.534 -0.242 -6.408 1.00 0.64 C ATOM 1595 C TYR A 99 9.918 0.949 -5.533 1.00 0.78 C ATOM 1596 O TYR A 99 9.587 2.090 -5.854 1.00 1.08 O ATOM 1597 CB TYR A 99 8.015 -0.419 -6.413 1.00 0.63 C ATOM 1598 CG TYR A 99 7.525 -1.392 -7.461 1.00 0.65 C ATOM 1599 CD1 TYR A 99 7.374 -0.998 -8.785 1.00 0.74 C ATOM 1600 CD2 TYR A 99 7.217 -2.705 -7.129 1.00 0.75 C ATOM 1601 CE1 TYR A 99 6.930 -1.883 -9.746 1.00 0.84 C ATOM 1602 CE2 TYR A 99 6.774 -3.597 -8.087 1.00 0.92 C ATOM 1603 CZ TYR A 99 6.631 -3.181 -9.393 1.00 0.93 C ATOM 1604 OH TYR A 99 6.189 -4.066 -10.349 1.00 1.13 O ATOM 0 H TYR A 99 9.850 -1.830 -5.069 1.00 0.60 H new ATOM 0 HA TYR A 99 9.881 -0.033 -7.420 1.00 0.64 H new ATOM 0 HB2 TYR A 99 7.694 -0.764 -5.430 1.00 0.63 H new ATOM 0 HB3 TYR A 99 7.545 0.550 -6.580 1.00 0.63 H new ATOM 0 HD1 TYR A 99 7.608 0.018 -9.067 1.00 0.74 H new ATOM 0 HD2 TYR A 99 7.325 -3.034 -6.106 1.00 0.75 H new ATOM 0 HE1 TYR A 99 6.817 -1.560 -10.770 1.00 0.84 H new ATOM 0 HE2 TYR A 99 6.541 -4.615 -7.813 1.00 0.92 H new ATOM 0 HH TYR A 99 6.714 -4.892 -10.298 1.00 1.13 H new ATOM 1614 N VAL A 100 10.615 0.687 -4.432 1.00 0.68 N ATOM 1615 CA VAL A 100 11.036 1.758 -3.532 1.00 0.84 C ATOM 1616 C VAL A 100 12.485 2.155 -3.793 1.00 1.12 C ATOM 1617 O VAL A 100 13.057 1.802 -4.825 1.00 1.37 O ATOM 1618 CB VAL A 100 10.873 1.374 -2.043 1.00 0.72 C ATOM 1619 CG1 VAL A 100 9.708 2.129 -1.425 1.00 0.99 C ATOM 1620 CG2 VAL A 100 10.688 -0.126 -1.876 1.00 0.84 C ATOM 0 H VAL A 100 10.899 -0.249 -4.142 1.00 0.68 H new ATOM 0 HA VAL A 100 10.382 2.605 -3.738 1.00 0.84 H new ATOM 0 HB VAL A 100 11.788 1.656 -1.521 1.00 0.72 H new ATOM 0 HG11 VAL A 100 9.607 1.847 -0.377 1.00 0.99 H new ATOM 0 HG12 VAL A 100 9.890 3.201 -1.497 1.00 0.99 H new ATOM 0 HG13 VAL A 100 8.790 1.881 -1.958 1.00 0.99 H new ATOM 0 HG21 VAL A 100 10.576 -0.363 -0.818 1.00 0.84 H new ATOM 0 HG22 VAL A 100 9.796 -0.445 -2.416 1.00 0.84 H new ATOM 0 HG23 VAL A 100 11.559 -0.647 -2.275 1.00 0.84 H new