USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 501 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 86 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 87 HIS : no HD1:sc= -0.0143 X(o=-0.014,f=0) USER MOD Set 2.1: A 83 ASN : amide:sc= -0.425 X(o=-0.61,f=-0.31) USER MOD Set 2.2: A 84 ASN : amide:sc= -0.189 X(o=-0.61,f=-0.31) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 74 THR OG1 : rot 82:sc= 1.25 USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 THR OG1 : rot -81:sc= 1.42 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 96 SER OG : rot -53:sc= 1.13 USER MOD Single : A 99 ASN : amide:sc= 0.0336 X(o=0.034,f=0) USER MOD Single : A 103 LYS NZ :NH3+ 152:sc= -0.0983 (180deg=-0.556) USER MOD Single : A 104 GLN : amide:sc= -0.0773 X(o=-0.077,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 117 N ILE A 46 -3.052 -12.242 -5.471 1.00 0.00 N ATOM 118 CA ILE A 46 -2.041 -11.187 -5.547 1.00 0.00 C ATOM 119 C ILE A 46 -0.679 -11.644 -5.008 1.00 0.00 C ATOM 120 O ILE A 46 0.324 -10.953 -5.191 1.00 0.00 O ATOM 121 CB ILE A 46 -2.483 -9.917 -4.787 1.00 0.00 C ATOM 122 CG1 ILE A 46 -2.753 -10.231 -3.310 1.00 0.00 C ATOM 123 CG2 ILE A 46 -3.715 -9.303 -5.440 1.00 0.00 C ATOM 124 CD1 ILE A 46 -2.492 -9.059 -2.391 1.00 0.00 C ATOM 0 HA ILE A 46 -1.935 -10.954 -6.607 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.671 -9.192 -4.836 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.790 -10.548 -3.197 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.128 -11.070 -3.004 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.011 -8.410 -4.890 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.485 -9.035 -6.471 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.532 -10.025 -5.426 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.703 -9.350 -1.362 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.449 -8.755 -2.476 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.136 -8.226 -2.672 1.00 0.00 H new ATOM 136 N ALA A 47 -0.643 -12.805 -4.346 1.00 0.00 N ATOM 137 CA ALA A 47 0.605 -13.335 -3.790 1.00 0.00 C ATOM 138 C ALA A 47 1.683 -13.484 -4.865 1.00 0.00 C ATOM 139 O ALA A 47 2.874 -13.380 -4.574 1.00 0.00 O ATOM 140 CB ALA A 47 0.357 -14.674 -3.110 1.00 0.00 C ATOM 0 H ALA A 47 -1.460 -13.393 -4.183 1.00 0.00 H new ATOM 0 HA ALA A 47 0.965 -12.619 -3.051 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.294 -15.054 -2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.364 -14.544 -2.303 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.037 -15.384 -3.837 1.00 0.00 H new ATOM 146 N ASN A 48 1.258 -13.723 -6.108 1.00 0.00 N ATOM 147 CA ASN A 48 2.190 -13.880 -7.224 1.00 0.00 C ATOM 148 C ASN A 48 2.719 -12.524 -7.694 1.00 0.00 C ATOM 149 O ASN A 48 3.810 -12.437 -8.259 1.00 0.00 O ATOM 150 CB ASN A 48 1.513 -14.609 -8.388 1.00 0.00 C ATOM 151 CG ASN A 48 0.896 -15.931 -7.967 1.00 0.00 C ATOM 152 OD1 ASN A 48 1.605 -16.880 -7.634 1.00 0.00 O ATOM 153 ND2 ASN A 48 -0.432 -16.001 -7.979 1.00 0.00 N ATOM 0 H ASN A 48 0.275 -13.812 -6.366 1.00 0.00 H new ATOM 0 HA ASN A 48 3.033 -14.475 -6.874 1.00 0.00 H new ATOM 0 HB2 ASN A 48 0.739 -13.969 -8.812 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.245 -14.788 -9.175 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -0.900 -16.865 -7.705 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -0.983 -15.191 -8.262 1.00 0.00 H new ATOM 160 N PHE A 49 1.940 -11.469 -7.456 1.00 0.00 N ATOM 161 CA PHE A 49 2.326 -10.119 -7.851 1.00 0.00 C ATOM 162 C PHE A 49 2.952 -9.349 -6.678 1.00 0.00 C ATOM 163 O PHE A 49 2.876 -8.119 -6.623 1.00 0.00 O ATOM 164 CB PHE A 49 1.100 -9.370 -8.383 1.00 0.00 C ATOM 165 CG PHE A 49 1.233 -8.928 -9.813 1.00 0.00 C ATOM 166 CD1 PHE A 49 1.748 -9.783 -10.776 1.00 0.00 C ATOM 167 CD2 PHE A 49 0.845 -7.654 -10.194 1.00 0.00 C ATOM 168 CE1 PHE A 49 1.872 -9.375 -12.090 1.00 0.00 C ATOM 169 CE2 PHE A 49 0.966 -7.242 -11.506 1.00 0.00 C ATOM 170 CZ PHE A 49 1.481 -8.102 -12.455 1.00 0.00 C ATOM 0 H PHE A 49 1.035 -11.526 -6.990 1.00 0.00 H new ATOM 0 HA PHE A 49 3.078 -10.193 -8.637 1.00 0.00 H new ATOM 0 HB2 PHE A 49 0.225 -10.013 -8.291 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.920 -8.496 -7.757 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.056 -10.779 -10.495 1.00 0.00 H new ATOM 0 HD2 PHE A 49 0.443 -6.975 -9.456 1.00 0.00 H new ATOM 0 HE1 PHE A 49 2.274 -10.051 -12.831 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.658 -6.247 -11.790 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.578 -7.780 -13.481 1.00 0.00 H new ATOM 180 N LEU A 50 3.577 -10.074 -5.745 1.00 0.00 N ATOM 181 CA LEU A 50 4.215 -9.452 -4.587 1.00 0.00 C ATOM 182 C LEU A 50 5.672 -9.895 -4.475 1.00 0.00 C ATOM 183 O LEU A 50 5.963 -11.092 -4.471 1.00 0.00 O ATOM 184 CB LEU A 50 3.456 -9.809 -3.304 1.00 0.00 C ATOM 185 CG LEU A 50 2.478 -8.739 -2.808 1.00 0.00 C ATOM 186 CD1 LEU A 50 1.130 -9.360 -2.477 1.00 0.00 C ATOM 187 CD2 LEU A 50 3.046 -8.018 -1.594 1.00 0.00 C ATOM 0 H LEU A 50 3.653 -11.091 -5.771 1.00 0.00 H new ATOM 0 HA LEU A 50 4.190 -8.371 -4.721 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.904 -10.734 -3.472 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.181 -10.010 -2.515 1.00 0.00 H new ATOM 0 HG LEU A 50 2.334 -8.010 -3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.449 -8.585 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.717 -9.830 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.257 -10.111 -1.697 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.338 -7.262 -1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.220 -8.736 -0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.987 -7.539 -1.863 1.00 0.00 H new ATOM 199 N GLU A 51 6.582 -8.924 -4.393 1.00 0.00 N ATOM 200 CA GLU A 51 8.012 -9.217 -4.290 1.00 0.00 C ATOM 201 C GLU A 51 8.357 -9.835 -2.936 1.00 0.00 C ATOM 202 O GLU A 51 7.705 -9.546 -1.931 1.00 0.00 O ATOM 203 CB GLU A 51 8.831 -7.939 -4.513 1.00 0.00 C ATOM 204 CG GLU A 51 9.649 -7.950 -5.800 1.00 0.00 C ATOM 205 CD GLU A 51 8.794 -7.982 -7.058 1.00 0.00 C ATOM 206 OE1 GLU A 51 7.719 -8.615 -7.037 1.00 0.00 O ATOM 207 OE2 GLU A 51 9.205 -7.378 -8.069 1.00 0.00 O ATOM 0 H GLU A 51 6.355 -7.930 -4.396 1.00 0.00 H new ATOM 0 HA GLU A 51 8.263 -9.943 -5.064 1.00 0.00 H new ATOM 0 HB2 GLU A 51 8.155 -7.084 -4.530 1.00 0.00 H new ATOM 0 HB3 GLU A 51 9.504 -7.797 -3.667 1.00 0.00 H new ATOM 0 HG2 GLU A 51 10.286 -7.066 -5.825 1.00 0.00 H new ATOM 0 HG3 GLU A 51 10.308 -8.818 -5.795 1.00 0.00 H new ATOM 214 N PRO A 52 9.400 -10.693 -2.891 1.00 0.00 N ATOM 215 CA PRO A 52 9.836 -11.347 -1.650 1.00 0.00 C ATOM 216 C PRO A 52 10.244 -10.336 -0.580 1.00 0.00 C ATOM 217 O PRO A 52 9.867 -10.467 0.584 1.00 0.00 O ATOM 218 CB PRO A 52 11.041 -12.197 -2.080 1.00 0.00 C ATOM 219 CG PRO A 52 11.478 -11.626 -3.386 1.00 0.00 C ATOM 220 CD PRO A 52 10.238 -11.086 -4.038 1.00 0.00 C ATOM 0 HA PRO A 52 9.036 -11.934 -1.200 1.00 0.00 H new ATOM 0 HB2 PRO A 52 11.841 -12.147 -1.341 1.00 0.00 H new ATOM 0 HB3 PRO A 52 10.766 -13.247 -2.182 1.00 0.00 H new ATOM 0 HG2 PRO A 52 12.217 -10.838 -3.240 1.00 0.00 H new ATOM 0 HG3 PRO A 52 11.945 -12.389 -4.008 1.00 0.00 H new ATOM 0 HD2 PRO A 52 10.460 -10.237 -4.685 1.00 0.00 H new ATOM 0 HD3 PRO A 52 9.748 -11.838 -4.656 1.00 0.00 H new ATOM 228 N GLN A 53 11.008 -9.321 -0.986 1.00 0.00 N ATOM 229 CA GLN A 53 11.456 -8.282 -0.062 1.00 0.00 C ATOM 230 C GLN A 53 10.282 -7.409 0.380 1.00 0.00 C ATOM 231 O GLN A 53 10.155 -7.077 1.560 1.00 0.00 O ATOM 232 CB GLN A 53 12.539 -7.415 -0.709 1.00 0.00 C ATOM 233 CG GLN A 53 13.952 -7.815 -0.315 1.00 0.00 C ATOM 234 CD GLN A 53 14.568 -6.862 0.693 1.00 0.00 C ATOM 235 OE1 GLN A 53 14.473 -7.073 1.901 1.00 0.00 O ATOM 236 NE2 GLN A 53 15.203 -5.803 0.199 1.00 0.00 N ATOM 0 H GLN A 53 11.328 -9.198 -1.947 1.00 0.00 H new ATOM 0 HA GLN A 53 11.877 -8.771 0.816 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.442 -7.475 -1.793 1.00 0.00 H new ATOM 0 HB3 GLN A 53 12.374 -6.374 -0.431 1.00 0.00 H new ATOM 0 HG2 GLN A 53 13.938 -8.821 0.104 1.00 0.00 H new ATOM 0 HG3 GLN A 53 14.578 -7.850 -1.207 1.00 0.00 H new ATOM 0 HE21 GLN A 53 15.258 -5.666 -0.810 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.635 -5.127 0.829 1.00 0.00 H new ATOM 245 N ALA A 54 9.422 -7.049 -0.574 1.00 0.00 N ATOM 246 CA ALA A 54 8.251 -6.222 -0.285 1.00 0.00 C ATOM 247 C ALA A 54 7.297 -6.931 0.678 1.00 0.00 C ATOM 248 O ALA A 54 6.660 -6.292 1.515 1.00 0.00 O ATOM 249 CB ALA A 54 7.531 -5.863 -1.574 1.00 0.00 C ATOM 0 H ALA A 54 9.515 -7.318 -1.554 1.00 0.00 H new ATOM 0 HA ALA A 54 8.594 -5.306 0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 54 6.661 -5.247 -1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 54 8.206 -5.309 -2.226 1.00 0.00 H new ATOM 0 HB3 ALA A 54 7.208 -6.775 -2.077 1.00 0.00 H new ATOM 255 N LEU A 55 7.206 -8.256 0.556 1.00 0.00 N ATOM 256 CA LEU A 55 6.336 -9.049 1.422 1.00 0.00 C ATOM 257 C LEU A 55 6.871 -9.072 2.854 1.00 0.00 C ATOM 258 O LEU A 55 6.099 -9.034 3.813 1.00 0.00 O ATOM 259 CB LEU A 55 6.206 -10.480 0.888 1.00 0.00 C ATOM 260 CG LEU A 55 4.921 -10.768 0.108 1.00 0.00 C ATOM 261 CD1 LEU A 55 5.117 -11.951 -0.832 1.00 0.00 C ATOM 262 CD2 LEU A 55 3.764 -11.028 1.065 1.00 0.00 C ATOM 0 H LEU A 55 7.724 -8.801 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 55 5.350 -8.584 1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 55 7.059 -10.689 0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.265 -11.172 1.728 1.00 0.00 H new ATOM 0 HG LEU A 55 4.680 -9.892 -0.493 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.192 -12.140 -1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.915 -11.726 -1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.384 -12.835 -0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.858 -11.231 0.494 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.997 -11.888 1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.608 -10.151 1.694 1.00 0.00 H new ATOM 274 N GLU A 56 8.196 -9.132 2.991 1.00 0.00 N ATOM 275 CA GLU A 56 8.836 -9.159 4.305 1.00 0.00 C ATOM 276 C GLU A 56 8.585 -7.860 5.074 1.00 0.00 C ATOM 277 O GLU A 56 8.213 -7.890 6.248 1.00 0.00 O ATOM 278 CB GLU A 56 10.342 -9.392 4.157 1.00 0.00 C ATOM 279 CG GLU A 56 10.930 -10.276 5.246 1.00 0.00 C ATOM 280 CD GLU A 56 12.344 -10.729 4.932 1.00 0.00 C ATOM 281 OE1 GLU A 56 13.267 -9.890 5.003 1.00 0.00 O ATOM 282 OE2 GLU A 56 12.528 -11.924 4.619 1.00 0.00 O ATOM 0 H GLU A 56 8.847 -9.163 2.206 1.00 0.00 H new ATOM 0 HA GLU A 56 8.397 -9.981 4.871 1.00 0.00 H new ATOM 0 HB2 GLU A 56 10.537 -9.847 3.186 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.853 -8.429 4.166 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.928 -9.732 6.190 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.294 -11.151 5.381 1.00 0.00 H new ATOM 289 N ARG A 57 8.789 -6.722 4.406 1.00 0.00 N ATOM 290 CA ARG A 57 8.585 -5.417 5.037 1.00 0.00 C ATOM 291 C ARG A 57 7.102 -5.154 5.299 1.00 0.00 C ATOM 292 O ARG A 57 6.745 -4.524 6.297 1.00 0.00 O ATOM 293 CB ARG A 57 9.184 -4.295 4.178 1.00 0.00 C ATOM 294 CG ARG A 57 8.450 -4.047 2.866 1.00 0.00 C ATOM 295 CD ARG A 57 7.373 -2.979 3.013 1.00 0.00 C ATOM 296 NE ARG A 57 7.942 -1.655 3.272 1.00 0.00 N ATOM 297 CZ ARG A 57 8.009 -1.083 4.480 1.00 0.00 C ATOM 298 NH1 ARG A 57 7.533 -1.704 5.560 1.00 0.00 N ATOM 299 NH2 ARG A 57 8.556 0.121 4.610 1.00 0.00 N ATOM 0 H ARG A 57 9.094 -6.678 3.434 1.00 0.00 H new ATOM 0 HA ARG A 57 9.101 -5.431 5.997 1.00 0.00 H new ATOM 0 HB2 ARG A 57 9.188 -3.372 4.758 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.224 -4.538 3.958 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.164 -3.740 2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 57 7.996 -4.976 2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 57 6.772 -2.943 2.104 1.00 0.00 H new ATOM 0 HD3 ARG A 57 6.702 -3.251 3.828 1.00 0.00 H new ATOM 0 HE ARG A 57 8.312 -1.133 2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 57 7.110 -2.628 5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 57 7.592 -1.255 6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 57 8.923 0.606 3.791 1.00 0.00 H new ATOM 0 HH22 ARG A 57 8.609 0.561 5.529 1.00 0.00 H new ATOM 313 N LEU A 58 6.241 -5.639 4.402 1.00 0.00 N ATOM 314 CA LEU A 58 4.796 -5.459 4.547 1.00 0.00 C ATOM 315 C LEU A 58 4.299 -6.108 5.840 1.00 0.00 C ATOM 316 O LEU A 58 3.444 -5.555 6.531 1.00 0.00 O ATOM 317 CB LEU A 58 4.055 -6.047 3.341 1.00 0.00 C ATOM 318 CG LEU A 58 2.549 -5.762 3.293 1.00 0.00 C ATOM 319 CD1 LEU A 58 2.283 -4.274 3.107 1.00 0.00 C ATOM 320 CD2 LEU A 58 1.894 -6.566 2.178 1.00 0.00 C ATOM 0 H LEU A 58 6.519 -6.158 3.569 1.00 0.00 H new ATOM 0 HA LEU A 58 4.590 -4.390 4.594 1.00 0.00 H new ATOM 0 HB2 LEU A 58 4.511 -5.658 2.431 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.204 -7.127 3.335 1.00 0.00 H new ATOM 0 HG LEU A 58 2.113 -6.066 4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.208 -4.098 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.718 -3.720 3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 58 2.733 -3.938 2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.825 -6.354 2.156 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.339 -6.291 1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.049 -7.630 2.357 1.00 0.00 H new ATOM 332 N SER A 59 4.853 -7.277 6.168 1.00 0.00 N ATOM 333 CA SER A 59 4.475 -7.988 7.389 1.00 0.00 C ATOM 334 C SER A 59 4.887 -7.187 8.626 1.00 0.00 C ATOM 335 O SER A 59 4.160 -7.149 9.620 1.00 0.00 O ATOM 336 CB SER A 59 5.120 -9.379 7.423 1.00 0.00 C ATOM 337 OG SER A 59 4.221 -10.371 6.953 1.00 0.00 O ATOM 0 H SER A 59 5.562 -7.749 5.607 1.00 0.00 H new ATOM 0 HA SER A 59 3.391 -8.105 7.394 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.021 -9.380 6.810 1.00 0.00 H new ATOM 0 HB3 SER A 59 5.427 -9.616 8.442 1.00 0.00 H new ATOM 0 HG SER A 59 4.657 -11.248 6.983 1.00 0.00 H new ATOM 343 N ARG A 60 6.055 -6.543 8.554 1.00 0.00 N ATOM 344 CA ARG A 60 6.562 -5.739 9.665 1.00 0.00 C ATOM 345 C ARG A 60 5.680 -4.511 9.903 1.00 0.00 C ATOM 346 O ARG A 60 5.334 -4.205 11.044 1.00 0.00 O ATOM 347 CB ARG A 60 8.007 -5.302 9.397 1.00 0.00 C ATOM 348 CG ARG A 60 8.633 -4.517 10.543 1.00 0.00 C ATOM 349 CD ARG A 60 9.712 -5.321 11.255 1.00 0.00 C ATOM 350 NE ARG A 60 9.285 -5.747 12.587 1.00 0.00 N ATOM 351 CZ ARG A 60 8.601 -6.870 12.833 1.00 0.00 C ATOM 352 NH1 ARG A 60 8.277 -7.695 11.840 1.00 0.00 N ATOM 353 NH2 ARG A 60 8.241 -7.166 14.076 1.00 0.00 N ATOM 0 H ARG A 60 6.666 -6.564 7.737 1.00 0.00 H new ATOM 0 HA ARG A 60 6.540 -6.358 10.562 1.00 0.00 H new ATOM 0 HB2 ARG A 60 8.614 -6.186 9.200 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.031 -4.691 8.494 1.00 0.00 H new ATOM 0 HG2 ARG A 60 9.063 -3.592 10.158 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.859 -4.236 11.257 1.00 0.00 H new ATOM 0 HD2 ARG A 60 9.966 -6.197 10.658 1.00 0.00 H new ATOM 0 HD3 ARG A 60 10.617 -4.719 11.339 1.00 0.00 H new ATOM 0 HE ARG A 60 9.524 -5.150 13.379 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.550 -7.473 10.883 1.00 0.00 H new ATOM 0 HH12 ARG A 60 7.755 -8.549 12.036 1.00 0.00 H new ATOM 0 HH21 ARG A 60 8.486 -6.538 14.841 1.00 0.00 H new ATOM 0 HH22 ARG A 60 7.719 -8.022 14.266 1.00 0.00 H new ATOM 367 N VAL A 61 5.319 -3.813 8.823 1.00 0.00 N ATOM 368 CA VAL A 61 4.476 -2.622 8.931 1.00 0.00 C ATOM 369 C VAL A 61 3.061 -2.985 9.392 1.00 0.00 C ATOM 370 O VAL A 61 2.474 -2.277 10.211 1.00 0.00 O ATOM 371 CB VAL A 61 4.413 -1.824 7.603 1.00 0.00 C ATOM 372 CG1 VAL A 61 3.818 -2.654 6.475 1.00 0.00 C ATOM 373 CG2 VAL A 61 3.629 -0.530 7.793 1.00 0.00 C ATOM 0 H VAL A 61 5.596 -4.051 7.870 1.00 0.00 H new ATOM 0 HA VAL A 61 4.939 -1.982 9.682 1.00 0.00 H new ATOM 0 HB VAL A 61 5.435 -1.574 7.320 1.00 0.00 H new ATOM 0 HG11 VAL A 61 3.791 -2.060 5.561 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.431 -3.541 6.313 1.00 0.00 H new ATOM 0 HG13 VAL A 61 2.805 -2.957 6.741 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.595 0.017 6.851 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.614 -0.763 8.114 1.00 0.00 H new ATOM 0 HG23 VAL A 61 4.117 0.083 8.551 1.00 0.00 H new ATOM 383 N ALA A 62 2.523 -4.091 8.870 1.00 0.00 N ATOM 384 CA ALA A 62 1.180 -4.547 9.240 1.00 0.00 C ATOM 385 C ALA A 62 1.068 -4.798 10.746 1.00 0.00 C ATOM 386 O ALA A 62 0.003 -4.607 11.334 1.00 0.00 O ATOM 387 CB ALA A 62 0.815 -5.811 8.475 1.00 0.00 C ATOM 0 H ALA A 62 2.996 -4.687 8.191 1.00 0.00 H new ATOM 0 HA ALA A 62 0.480 -3.754 8.975 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.185 -6.134 8.763 1.00 0.00 H new ATOM 0 HB2 ALA A 62 0.836 -5.607 7.404 1.00 0.00 H new ATOM 0 HB3 ALA A 62 1.532 -6.598 8.709 1.00 0.00 H new ATOM 393 N LEU A 63 2.172 -5.225 11.363 1.00 0.00 N ATOM 394 CA LEU A 63 2.193 -5.500 12.801 1.00 0.00 C ATOM 395 C LEU A 63 1.990 -4.220 13.611 1.00 0.00 C ATOM 396 O LEU A 63 1.400 -4.249 14.691 1.00 0.00 O ATOM 397 CB LEU A 63 3.518 -6.156 13.204 1.00 0.00 C ATOM 398 CG LEU A 63 3.681 -7.617 12.776 1.00 0.00 C ATOM 399 CD1 LEU A 63 5.143 -7.932 12.494 1.00 0.00 C ATOM 400 CD2 LEU A 63 3.128 -8.551 13.843 1.00 0.00 C ATOM 0 H LEU A 63 3.061 -5.387 10.890 1.00 0.00 H new ATOM 0 HA LEU A 63 1.372 -6.183 13.017 1.00 0.00 H new ATOM 0 HB2 LEU A 63 4.336 -5.576 12.777 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.618 -6.099 14.288 1.00 0.00 H new ATOM 0 HG LEU A 63 3.114 -7.771 11.858 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.239 -8.975 12.191 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.506 -7.287 11.694 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.732 -7.760 13.395 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.252 -9.585 13.521 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.666 -8.394 14.778 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.069 -8.343 13.995 1.00 0.00 H new ATOM 412 N VAL A 64 2.487 -3.102 13.085 1.00 0.00 N ATOM 413 CA VAL A 64 2.363 -1.816 13.763 1.00 0.00 C ATOM 414 C VAL A 64 1.120 -1.060 13.294 1.00 0.00 C ATOM 415 O VAL A 64 0.285 -0.660 14.107 1.00 0.00 O ATOM 416 CB VAL A 64 3.606 -0.921 13.546 1.00 0.00 C ATOM 417 CG1 VAL A 64 3.946 -0.171 14.824 1.00 0.00 C ATOM 418 CG2 VAL A 64 4.805 -1.735 13.071 1.00 0.00 C ATOM 0 H VAL A 64 2.979 -3.062 12.192 1.00 0.00 H new ATOM 0 HA VAL A 64 2.275 -2.040 14.826 1.00 0.00 H new ATOM 0 HB VAL A 64 3.365 -0.199 12.765 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.823 0.455 14.656 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.103 0.456 15.113 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.157 -0.885 15.620 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.660 -1.074 12.929 1.00 0.00 H new ATOM 0 HG22 VAL A 64 5.050 -2.491 13.817 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.563 -2.223 12.127 1.00 0.00 H new ATOM 428 N ARG A 65 1.004 -0.866 11.981 1.00 0.00 N ATOM 429 CA ARG A 65 -0.135 -0.159 11.405 1.00 0.00 C ATOM 430 C ARG A 65 -0.757 -0.974 10.272 1.00 0.00 C ATOM 431 O ARG A 65 -0.342 -0.868 9.116 1.00 0.00 O ATOM 432 CB ARG A 65 0.298 1.219 10.892 1.00 0.00 C ATOM 433 CG ARG A 65 0.795 2.151 11.988 1.00 0.00 C ATOM 434 CD ARG A 65 -0.350 2.679 12.840 1.00 0.00 C ATOM 435 NE ARG A 65 -0.623 4.092 12.582 1.00 0.00 N ATOM 436 CZ ARG A 65 0.144 5.096 13.019 1.00 0.00 C ATOM 437 NH1 ARG A 65 1.241 4.848 13.730 1.00 0.00 N ATOM 438 NH2 ARG A 65 -0.188 6.353 12.741 1.00 0.00 N ATOM 0 H ARG A 65 1.687 -1.190 11.296 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.885 -0.023 12.184 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.087 1.090 10.152 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -0.544 1.688 10.382 1.00 0.00 H new ATOM 0 HG2 ARG A 65 1.506 1.621 12.622 1.00 0.00 H new ATOM 0 HG3 ARG A 65 1.330 2.988 11.539 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -1.248 2.095 12.641 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -0.109 2.544 13.894 1.00 0.00 H new ATOM 0 HE ARG A 65 -1.451 4.327 12.034 1.00 0.00 H new ATOM 0 HH11 ARG A 65 1.502 3.886 13.946 1.00 0.00 H new ATOM 0 HH12 ARG A 65 1.821 5.620 14.059 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -1.027 6.550 12.195 1.00 0.00 H new ATOM 0 HH22 ARG A 65 0.396 7.120 13.074 1.00 0.00 H new ATOM 452 N ARG A 66 -1.756 -1.789 10.615 1.00 0.00 N ATOM 453 CA ARG A 66 -2.441 -2.629 9.632 1.00 0.00 C ATOM 454 C ARG A 66 -3.098 -1.788 8.537 1.00 0.00 C ATOM 455 O ARG A 66 -3.201 -2.227 7.393 1.00 0.00 O ATOM 456 CB ARG A 66 -3.493 -3.513 10.312 1.00 0.00 C ATOM 457 CG ARG A 66 -2.959 -4.871 10.744 1.00 0.00 C ATOM 458 CD ARG A 66 -3.884 -6.004 10.322 1.00 0.00 C ATOM 459 NE ARG A 66 -4.211 -6.894 11.438 1.00 0.00 N ATOM 460 CZ ARG A 66 -4.705 -8.127 11.293 1.00 0.00 C ATOM 461 NH1 ARG A 66 -4.935 -8.626 10.081 1.00 0.00 N ATOM 462 NH2 ARG A 66 -4.970 -8.866 12.366 1.00 0.00 N ATOM 0 H ARG A 66 -2.109 -1.885 11.567 1.00 0.00 H new ATOM 0 HA ARG A 66 -1.688 -3.266 9.168 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -3.885 -2.991 11.185 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.328 -3.661 9.628 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.971 -5.028 10.310 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -2.837 -4.886 11.827 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -4.803 -5.587 9.911 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -3.411 -6.580 9.526 1.00 0.00 H new ATOM 0 HE ARG A 66 -4.052 -6.551 12.385 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -4.734 -8.066 9.252 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -5.312 -9.568 9.981 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -4.796 -8.492 13.299 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -5.347 -9.807 12.256 1.00 0.00 H new ATOM 476 N ASP A 67 -3.549 -0.582 8.894 1.00 0.00 N ATOM 477 CA ASP A 67 -4.204 0.313 7.938 1.00 0.00 C ATOM 478 C ASP A 67 -3.325 0.566 6.714 1.00 0.00 C ATOM 479 O ASP A 67 -3.807 0.537 5.580 1.00 0.00 O ATOM 480 CB ASP A 67 -4.547 1.648 8.608 1.00 0.00 C ATOM 481 CG ASP A 67 -5.921 1.649 9.254 1.00 0.00 C ATOM 482 OD1 ASP A 67 -6.849 1.030 8.690 1.00 0.00 O ATOM 483 OD2 ASP A 67 -6.069 2.276 10.323 1.00 0.00 O ATOM 0 H ASP A 67 -3.472 -0.204 9.838 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.120 -0.175 7.606 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -3.795 1.873 9.365 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -4.500 2.444 7.865 1.00 0.00 H new ATOM 488 N ARG A 68 -2.038 0.816 6.949 1.00 0.00 N ATOM 489 CA ARG A 68 -1.100 1.077 5.864 1.00 0.00 C ATOM 490 C ARG A 68 -0.926 -0.162 4.984 1.00 0.00 C ATOM 491 O ARG A 68 -1.022 -0.078 3.761 1.00 0.00 O ATOM 492 CB ARG A 68 0.265 1.525 6.411 1.00 0.00 C ATOM 493 CG ARG A 68 0.202 2.350 7.695 1.00 0.00 C ATOM 494 CD ARG A 68 -0.867 3.434 7.631 1.00 0.00 C ATOM 495 NE ARG A 68 -0.440 4.670 8.292 1.00 0.00 N ATOM 496 CZ ARG A 68 -1.275 5.642 8.673 1.00 0.00 C ATOM 497 NH1 ARG A 68 -2.586 5.526 8.476 1.00 0.00 N ATOM 498 NH2 ARG A 68 -0.795 6.736 9.255 1.00 0.00 N ATOM 0 H ARG A 68 -1.623 0.843 7.881 1.00 0.00 H new ATOM 0 HA ARG A 68 -1.514 1.883 5.258 1.00 0.00 H new ATOM 0 HB2 ARG A 68 0.875 0.641 6.594 1.00 0.00 H new ATOM 0 HB3 ARG A 68 0.773 2.110 5.645 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.002 1.691 8.539 1.00 0.00 H new ATOM 0 HG3 ARG A 68 1.173 2.810 7.877 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -1.106 3.645 6.589 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -1.781 3.069 8.101 1.00 0.00 H new ATOM 0 HE ARG A 68 0.556 4.797 8.473 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -2.963 4.689 8.030 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -3.214 6.274 8.771 1.00 0.00 H new ATOM 0 HH21 ARG A 68 0.208 6.833 9.410 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -1.430 7.479 9.547 1.00 0.00 H new ATOM 512 N ALA A 69 -0.681 -1.311 5.619 1.00 0.00 N ATOM 513 CA ALA A 69 -0.499 -2.570 4.893 1.00 0.00 C ATOM 514 C ALA A 69 -1.786 -3.011 4.191 1.00 0.00 C ATOM 515 O ALA A 69 -1.738 -3.585 3.104 1.00 0.00 O ATOM 516 CB ALA A 69 -0.015 -3.666 5.833 1.00 0.00 C ATOM 0 H ALA A 69 -0.604 -1.395 6.633 1.00 0.00 H new ATOM 0 HA ALA A 69 0.258 -2.397 4.128 1.00 0.00 H new ATOM 0 HB1 ALA A 69 0.114 -4.593 5.275 1.00 0.00 H new ATOM 0 HB2 ALA A 69 0.937 -3.372 6.274 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -0.750 -3.818 6.624 1.00 0.00 H new ATOM 522 N GLN A 70 -2.931 -2.738 4.820 1.00 0.00 N ATOM 523 CA GLN A 70 -4.231 -3.105 4.258 1.00 0.00 C ATOM 524 C GLN A 70 -4.457 -2.419 2.915 1.00 0.00 C ATOM 525 O GLN A 70 -4.968 -3.028 1.975 1.00 0.00 O ATOM 526 CB GLN A 70 -5.357 -2.730 5.224 1.00 0.00 C ATOM 527 CG GLN A 70 -5.800 -3.877 6.118 1.00 0.00 C ATOM 528 CD GLN A 70 -6.783 -3.439 7.188 1.00 0.00 C ATOM 529 OE1 GLN A 70 -6.386 -2.460 7.994 1.00 0.00 O flip ATOM 530 NE2 GLN A 70 -7.885 -3.976 7.290 1.00 0.00 N flip ATOM 0 H GLN A 70 -2.983 -2.263 5.721 1.00 0.00 H new ATOM 0 HA GLN A 70 -4.236 -4.184 4.104 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -5.027 -1.900 5.849 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.214 -2.376 4.650 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.258 -4.654 5.506 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -4.925 -4.320 6.594 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -8.149 -4.725 6.649 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -8.535 -3.673 8.015 1.00 0.00 H new ATOM 539 N ALA A 71 -4.069 -1.150 2.832 1.00 0.00 N ATOM 540 CA ALA A 71 -4.224 -0.384 1.602 1.00 0.00 C ATOM 541 C ALA A 71 -3.226 -0.840 0.536 1.00 0.00 C ATOM 542 O ALA A 71 -3.513 -0.761 -0.658 1.00 0.00 O ATOM 543 CB ALA A 71 -4.068 1.103 1.881 1.00 0.00 C ATOM 0 H ALA A 71 -3.645 -0.632 3.602 1.00 0.00 H new ATOM 0 HA ALA A 71 -5.228 -0.563 1.217 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -4.186 1.662 0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -4.828 1.421 2.595 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -3.078 1.294 2.295 1.00 0.00 H new ATOM 549 N VAL A 72 -2.055 -1.321 0.967 1.00 0.00 N ATOM 550 CA VAL A 72 -1.034 -1.789 0.030 1.00 0.00 C ATOM 551 C VAL A 72 -1.485 -3.071 -0.670 1.00 0.00 C ATOM 552 O VAL A 72 -1.403 -3.179 -1.895 1.00 0.00 O ATOM 553 CB VAL A 72 0.324 -2.050 0.721 1.00 0.00 C ATOM 554 CG1 VAL A 72 1.383 -2.413 -0.311 1.00 0.00 C ATOM 555 CG2 VAL A 72 0.766 -0.844 1.540 1.00 0.00 C ATOM 0 H VAL A 72 -1.794 -1.395 1.950 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.901 -0.991 -0.701 1.00 0.00 H new ATOM 0 HB VAL A 72 0.199 -2.890 1.404 1.00 0.00 H new ATOM 0 HG11 VAL A 72 2.333 -2.594 0.191 1.00 0.00 H new ATOM 0 HG12 VAL A 72 1.078 -3.313 -0.845 1.00 0.00 H new ATOM 0 HG13 VAL A 72 1.497 -1.592 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.724 -1.057 2.014 1.00 0.00 H new ATOM 0 HG22 VAL A 72 0.870 0.022 0.886 1.00 0.00 H new ATOM 0 HG23 VAL A 72 0.021 -0.632 2.307 1.00 0.00 H new ATOM 565 N GLU A 73 -1.965 -4.038 0.115 1.00 0.00 N ATOM 566 CA GLU A 73 -2.436 -5.312 -0.433 1.00 0.00 C ATOM 567 C GLU A 73 -3.716 -5.116 -1.247 1.00 0.00 C ATOM 568 O GLU A 73 -3.914 -5.770 -2.273 1.00 0.00 O ATOM 569 CB GLU A 73 -2.671 -6.340 0.685 1.00 0.00 C ATOM 570 CG GLU A 73 -3.441 -5.798 1.882 1.00 0.00 C ATOM 571 CD GLU A 73 -4.670 -6.623 2.209 1.00 0.00 C ATOM 572 OE1 GLU A 73 -5.752 -6.319 1.665 1.00 0.00 O ATOM 573 OE2 GLU A 73 -4.551 -7.575 3.009 1.00 0.00 O ATOM 0 H GLU A 73 -2.038 -3.964 1.130 1.00 0.00 H new ATOM 0 HA GLU A 73 -1.659 -5.695 -1.095 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -3.214 -7.190 0.273 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -1.706 -6.714 1.027 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -2.783 -5.773 2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -3.742 -4.770 1.680 1.00 0.00 H new ATOM 580 N THR A 74 -4.575 -4.203 -0.788 1.00 0.00 N ATOM 581 CA THR A 74 -5.830 -3.913 -1.480 1.00 0.00 C ATOM 582 C THR A 74 -5.570 -3.124 -2.769 1.00 0.00 C ATOM 583 O THR A 74 -6.289 -3.279 -3.755 1.00 0.00 O ATOM 584 CB THR A 74 -6.792 -3.143 -0.564 1.00 0.00 C ATOM 585 OG1 THR A 74 -7.107 -3.908 0.587 1.00 0.00 O ATOM 586 CG2 THR A 74 -8.101 -2.777 -1.235 1.00 0.00 C ATOM 0 H THR A 74 -4.424 -3.654 0.058 1.00 0.00 H new ATOM 0 HA THR A 74 -6.296 -4.862 -1.746 1.00 0.00 H new ATOM 0 HB THR A 74 -6.265 -2.225 -0.303 1.00 0.00 H new ATOM 0 HG1 THR A 74 -6.390 -3.814 1.249 1.00 0.00 H new ATOM 0 HG21 THR A 74 -8.732 -2.235 -0.530 1.00 0.00 H new ATOM 0 HG22 THR A 74 -7.902 -2.147 -2.102 1.00 0.00 H new ATOM 0 HG23 THR A 74 -8.612 -3.685 -1.556 1.00 0.00 H new ATOM 594 N TYR A 75 -4.531 -2.287 -2.756 1.00 0.00 N ATOM 595 CA TYR A 75 -4.167 -1.488 -3.920 1.00 0.00 C ATOM 596 C TYR A 75 -3.703 -2.391 -5.065 1.00 0.00 C ATOM 597 O TYR A 75 -4.068 -2.181 -6.223 1.00 0.00 O ATOM 598 CB TYR A 75 -3.066 -0.494 -3.532 1.00 0.00 C ATOM 599 CG TYR A 75 -2.265 0.044 -4.695 1.00 0.00 C ATOM 600 CD1 TYR A 75 -1.205 -0.679 -5.223 1.00 0.00 C ATOM 601 CD2 TYR A 75 -2.566 1.275 -5.259 1.00 0.00 C ATOM 602 CE1 TYR A 75 -0.468 -0.193 -6.281 1.00 0.00 C ATOM 603 CE2 TYR A 75 -1.832 1.770 -6.318 1.00 0.00 C ATOM 604 CZ TYR A 75 -0.784 1.034 -6.825 1.00 0.00 C ATOM 605 OH TYR A 75 -0.051 1.524 -7.881 1.00 0.00 O ATOM 0 H TYR A 75 -3.926 -2.147 -1.947 1.00 0.00 H new ATOM 0 HA TYR A 75 -5.040 -0.934 -4.263 1.00 0.00 H new ATOM 0 HB2 TYR A 75 -3.521 0.343 -3.003 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -2.385 -0.981 -2.833 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -0.953 -1.639 -4.797 1.00 0.00 H new ATOM 0 HD2 TYR A 75 -3.387 1.855 -4.864 1.00 0.00 H new ATOM 0 HE1 TYR A 75 0.352 -0.770 -6.682 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -2.078 2.730 -6.747 1.00 0.00 H new ATOM 0 HH TYR A 75 -0.404 2.399 -8.146 1.00 0.00 H new ATOM 615 N LEU A 76 -2.896 -3.398 -4.726 1.00 0.00 N ATOM 616 CA LEU A 76 -2.377 -4.341 -5.714 1.00 0.00 C ATOM 617 C LEU A 76 -3.514 -5.066 -6.435 1.00 0.00 C ATOM 618 O LEU A 76 -3.504 -5.179 -7.662 1.00 0.00 O ATOM 619 CB LEU A 76 -1.454 -5.360 -5.035 1.00 0.00 C ATOM 620 CG LEU A 76 -0.780 -6.370 -5.972 1.00 0.00 C ATOM 621 CD1 LEU A 76 -0.011 -5.657 -7.076 1.00 0.00 C ATOM 622 CD2 LEU A 76 0.143 -7.288 -5.182 1.00 0.00 C ATOM 0 H LEU A 76 -2.588 -3.580 -3.771 1.00 0.00 H new ATOM 0 HA LEU A 76 -1.809 -3.777 -6.454 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -0.678 -4.817 -4.496 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -2.033 -5.910 -4.293 1.00 0.00 H new ATOM 0 HG LEU A 76 -1.556 -6.976 -6.440 1.00 0.00 H new ATOM 0 HD11 LEU A 76 0.458 -6.394 -7.727 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -0.697 -5.042 -7.659 1.00 0.00 H new ATOM 0 HD13 LEU A 76 0.757 -5.023 -6.633 1.00 0.00 H new ATOM 0 HD21 LEU A 76 0.615 -8.000 -5.859 1.00 0.00 H new ATOM 0 HD22 LEU A 76 0.911 -6.694 -4.688 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -0.436 -7.829 -4.433 1.00 0.00 H new ATOM 634 N LYS A 77 -4.496 -5.548 -5.670 1.00 0.00 N ATOM 635 CA LYS A 77 -5.638 -6.255 -6.250 1.00 0.00 C ATOM 636 C LYS A 77 -6.501 -5.311 -7.089 1.00 0.00 C ATOM 637 O LYS A 77 -7.069 -5.720 -8.101 1.00 0.00 O ATOM 638 CB LYS A 77 -6.480 -6.929 -5.159 1.00 0.00 C ATOM 639 CG LYS A 77 -7.125 -5.962 -4.176 1.00 0.00 C ATOM 640 CD LYS A 77 -8.460 -6.486 -3.672 1.00 0.00 C ATOM 641 CE LYS A 77 -9.591 -6.141 -4.630 1.00 0.00 C ATOM 642 NZ LYS A 77 -10.771 -5.573 -3.920 1.00 0.00 N ATOM 0 H LYS A 77 -4.523 -5.462 -4.654 1.00 0.00 H new ATOM 0 HA LYS A 77 -5.247 -7.032 -6.907 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -7.262 -7.521 -5.634 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -5.847 -7.623 -4.605 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -6.455 -5.799 -3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -7.271 -4.995 -4.658 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -8.404 -7.567 -3.547 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -8.671 -6.062 -2.690 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -9.234 -5.424 -5.370 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -9.892 -7.037 -5.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -11.518 -5.352 -4.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -11.129 -6.266 -3.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -10.491 -4.704 -3.422 1.00 0.00 H new ATOM 656 N LYS A 78 -6.589 -4.046 -6.669 1.00 0.00 N ATOM 657 CA LYS A 78 -7.376 -3.048 -7.393 1.00 0.00 C ATOM 658 C LYS A 78 -6.800 -2.808 -8.789 1.00 0.00 C ATOM 659 O LYS A 78 -7.543 -2.726 -9.768 1.00 0.00 O ATOM 660 CB LYS A 78 -7.421 -1.730 -6.611 1.00 0.00 C ATOM 661 CG LYS A 78 -8.452 -1.719 -5.492 1.00 0.00 C ATOM 662 CD LYS A 78 -9.177 -0.384 -5.410 1.00 0.00 C ATOM 663 CE LYS A 78 -10.261 -0.269 -6.472 1.00 0.00 C ATOM 664 NZ LYS A 78 -11.621 -0.506 -5.912 1.00 0.00 N ATOM 0 H LYS A 78 -6.125 -3.691 -5.833 1.00 0.00 H new ATOM 0 HA LYS A 78 -8.391 -3.431 -7.499 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -6.436 -1.535 -6.188 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -7.638 -0.915 -7.301 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -9.176 -2.517 -5.656 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -7.960 -1.925 -4.541 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -9.622 -0.271 -4.421 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -8.460 0.428 -5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -10.223 0.723 -6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -10.066 -0.988 -7.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -12.328 -0.418 -6.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -11.667 -1.462 -5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -11.818 0.196 -5.171 1.00 0.00 H new ATOM 678 N LEU A 79 -5.473 -2.705 -8.875 1.00 0.00 N ATOM 679 CA LEU A 79 -4.800 -2.484 -10.155 1.00 0.00 C ATOM 680 C LEU A 79 -4.955 -3.698 -11.067 1.00 0.00 C ATOM 681 O LEU A 79 -5.301 -3.556 -12.239 1.00 0.00 O ATOM 682 CB LEU A 79 -3.314 -2.184 -9.929 1.00 0.00 C ATOM 683 CG LEU A 79 -2.925 -0.707 -10.033 1.00 0.00 C ATOM 684 CD1 LEU A 79 -3.556 0.095 -8.903 1.00 0.00 C ATOM 685 CD2 LEU A 79 -1.410 -0.551 -10.022 1.00 0.00 C ATOM 0 H LEU A 79 -4.844 -2.771 -8.075 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.266 -1.626 -10.640 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.032 -2.549 -8.941 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.731 -2.749 -10.656 1.00 0.00 H new ATOM 0 HG LEU A 79 -3.303 -0.319 -10.979 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.267 1.142 -8.995 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -4.641 0.011 -8.959 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.212 -0.294 -7.945 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -1.152 0.506 -10.097 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -1.009 -0.957 -9.093 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -0.983 -1.089 -10.868 1.00 0.00 H new ATOM 697 N ILE A 80 -4.710 -4.890 -10.525 1.00 0.00 N ATOM 698 CA ILE A 80 -4.836 -6.120 -11.306 1.00 0.00 C ATOM 699 C ILE A 80 -6.290 -6.358 -11.719 1.00 0.00 C ATOM 700 O ILE A 80 -6.558 -6.853 -12.815 1.00 0.00 O ATOM 701 CB ILE A 80 -4.312 -7.352 -10.530 1.00 0.00 C ATOM 702 CG1 ILE A 80 -2.886 -7.102 -10.025 1.00 0.00 C ATOM 703 CG2 ILE A 80 -4.351 -8.596 -11.412 1.00 0.00 C ATOM 704 CD1 ILE A 80 -2.521 -7.921 -8.805 1.00 0.00 C ATOM 0 H ILE A 80 -4.425 -5.030 -9.556 1.00 0.00 H new ATOM 0 HA ILE A 80 -4.224 -5.991 -12.198 1.00 0.00 H new ATOM 0 HB ILE A 80 -4.961 -7.517 -9.670 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -2.182 -7.326 -10.826 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -2.774 -6.044 -9.788 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -3.979 -9.452 -10.850 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -5.377 -8.787 -11.727 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -3.725 -8.439 -12.290 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.499 -7.691 -8.505 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -3.201 -7.680 -7.988 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.600 -8.982 -9.042 1.00 0.00 H new ATOM 716 N ALA A 81 -7.223 -5.996 -10.837 1.00 0.00 N ATOM 717 CA ALA A 81 -8.650 -6.165 -11.109 1.00 0.00 C ATOM 718 C ALA A 81 -9.140 -5.193 -12.183 1.00 0.00 C ATOM 719 O ALA A 81 -10.091 -5.493 -12.907 1.00 0.00 O ATOM 720 CB ALA A 81 -9.458 -5.991 -9.830 1.00 0.00 C ATOM 0 H ALA A 81 -7.015 -5.584 -9.928 1.00 0.00 H new ATOM 0 HA ALA A 81 -8.796 -7.177 -11.487 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -10.518 -6.120 -10.049 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -9.146 -6.736 -9.098 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -9.290 -4.993 -9.426 1.00 0.00 H new ATOM 726 N THR A 82 -8.494 -4.029 -12.288 1.00 0.00 N ATOM 727 CA THR A 82 -8.884 -3.032 -13.283 1.00 0.00 C ATOM 728 C THR A 82 -8.184 -3.288 -14.618 1.00 0.00 C ATOM 729 O THR A 82 -8.788 -3.821 -15.548 1.00 0.00 O ATOM 730 CB THR A 82 -8.584 -1.610 -12.792 1.00 0.00 C ATOM 731 OG1 THR A 82 -7.281 -1.523 -12.233 1.00 0.00 O ATOM 732 CG2 THR A 82 -9.572 -1.111 -11.756 1.00 0.00 C ATOM 0 H THR A 82 -7.706 -3.757 -11.701 1.00 0.00 H new ATOM 0 HA THR A 82 -9.960 -3.122 -13.432 1.00 0.00 H new ATOM 0 HB THR A 82 -8.666 -0.981 -13.679 1.00 0.00 H new ATOM 0 HG1 THR A 82 -7.297 -1.858 -11.312 1.00 0.00 H new ATOM 0 HG21 THR A 82 -9.301 -0.100 -11.452 1.00 0.00 H new ATOM 0 HG22 THR A 82 -10.575 -1.105 -12.183 1.00 0.00 H new ATOM 0 HG23 THR A 82 -9.551 -1.769 -10.887 1.00 0.00 H new ATOM 740 N ASN A 83 -6.911 -2.896 -14.709 1.00 0.00 N ATOM 741 CA ASN A 83 -6.137 -3.075 -15.940 1.00 0.00 C ATOM 742 C ASN A 83 -4.648 -2.781 -15.717 1.00 0.00 C ATOM 743 O ASN A 83 -3.976 -2.239 -16.597 1.00 0.00 O ATOM 744 CB ASN A 83 -6.690 -2.161 -17.047 1.00 0.00 C ATOM 745 CG ASN A 83 -7.260 -0.861 -16.501 1.00 0.00 C ATOM 746 OD1 ASN A 83 -8.432 -0.548 -16.708 1.00 0.00 O ATOM 747 ND2 ASN A 83 -6.429 -0.094 -15.798 1.00 0.00 N ATOM 0 H ASN A 83 -6.396 -2.454 -13.948 1.00 0.00 H new ATOM 0 HA ASN A 83 -6.232 -4.117 -16.245 1.00 0.00 H new ATOM 0 HB2 ASN A 83 -5.895 -1.935 -17.757 1.00 0.00 H new ATOM 0 HB3 ASN A 83 -7.467 -2.692 -17.597 1.00 0.00 H new ATOM 0 HD21 ASN A 83 -6.757 0.790 -15.408 1.00 0.00 H new ATOM 0 HD22 ASN A 83 -5.464 -0.390 -15.649 1.00 0.00 H new ATOM 754 N ASN A 84 -4.136 -3.138 -14.539 1.00 0.00 N ATOM 755 CA ASN A 84 -2.731 -2.906 -14.213 1.00 0.00 C ATOM 756 C ASN A 84 -2.046 -4.205 -13.821 1.00 0.00 C ATOM 757 O ASN A 84 -2.118 -4.642 -12.670 1.00 0.00 O ATOM 758 CB ASN A 84 -2.601 -1.888 -13.084 1.00 0.00 C ATOM 759 CG ASN A 84 -2.533 -0.467 -13.601 1.00 0.00 C ATOM 760 OD1 ASN A 84 -1.454 0.115 -13.712 1.00 0.00 O ATOM 761 ND2 ASN A 84 -3.689 0.101 -13.921 1.00 0.00 N ATOM 0 H ASN A 84 -4.672 -3.588 -13.797 1.00 0.00 H new ATOM 0 HA ASN A 84 -2.242 -2.509 -15.102 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -3.451 -1.987 -12.408 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.705 -2.105 -12.503 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.707 1.057 -14.275 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -4.560 -0.419 -13.813 1.00 0.00 H new ATOM 768 N VAL A 85 -1.385 -4.813 -14.795 1.00 0.00 N ATOM 769 CA VAL A 85 -0.676 -6.070 -14.583 1.00 0.00 C ATOM 770 C VAL A 85 0.580 -6.145 -15.455 1.00 0.00 C ATOM 771 O VAL A 85 0.746 -7.067 -16.256 1.00 0.00 O ATOM 772 CB VAL A 85 -1.587 -7.285 -14.877 1.00 0.00 C ATOM 773 CG1 VAL A 85 -0.942 -8.573 -14.388 1.00 0.00 C ATOM 774 CG2 VAL A 85 -2.961 -7.102 -14.241 1.00 0.00 C ATOM 0 H VAL A 85 -1.324 -4.454 -15.748 1.00 0.00 H new ATOM 0 HA VAL A 85 -0.381 -6.102 -13.534 1.00 0.00 H new ATOM 0 HB VAL A 85 -1.717 -7.353 -15.957 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -1.600 -9.415 -14.605 1.00 0.00 H new ATOM 0 HG12 VAL A 85 0.012 -8.718 -14.895 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -0.775 -8.511 -13.313 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -3.583 -7.970 -14.462 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -2.851 -7.000 -13.161 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -3.432 -6.206 -14.644 1.00 0.00 H new ATOM 784 N THR A 86 1.463 -5.164 -15.289 1.00 0.00 N ATOM 785 CA THR A 86 2.710 -5.109 -16.052 1.00 0.00 C ATOM 786 C THR A 86 3.914 -4.852 -15.137 1.00 0.00 C ATOM 787 O THR A 86 4.974 -4.429 -15.602 1.00 0.00 O ATOM 788 CB THR A 86 2.624 -4.020 -17.128 1.00 0.00 C ATOM 789 OG1 THR A 86 2.096 -2.816 -16.590 1.00 0.00 O ATOM 790 CG2 THR A 86 1.768 -4.414 -18.314 1.00 0.00 C ATOM 0 H THR A 86 1.339 -4.394 -14.632 1.00 0.00 H new ATOM 0 HA THR A 86 2.852 -6.077 -16.532 1.00 0.00 H new ATOM 0 HB THR A 86 3.648 -3.877 -17.474 1.00 0.00 H new ATOM 0 HG1 THR A 86 2.052 -2.135 -17.293 1.00 0.00 H new ATOM 0 HG21 THR A 86 1.750 -3.598 -19.037 1.00 0.00 H new ATOM 0 HG22 THR A 86 2.184 -5.306 -18.783 1.00 0.00 H new ATOM 0 HG23 THR A 86 0.753 -4.622 -17.977 1.00 0.00 H new ATOM 798 N HIS A 87 3.744 -5.113 -13.837 1.00 0.00 N ATOM 799 CA HIS A 87 4.814 -4.911 -12.859 1.00 0.00 C ATOM 800 C HIS A 87 4.369 -5.360 -11.466 1.00 0.00 C ATOM 801 O HIS A 87 3.172 -5.467 -11.195 1.00 0.00 O ATOM 802 CB HIS A 87 5.232 -3.435 -12.817 1.00 0.00 C ATOM 803 CG HIS A 87 4.137 -2.513 -12.374 1.00 0.00 C ATOM 804 ND1 HIS A 87 3.257 -1.911 -13.249 1.00 0.00 N ATOM 805 CD2 HIS A 87 3.776 -2.098 -11.136 1.00 0.00 C ATOM 806 CE1 HIS A 87 2.402 -1.168 -12.569 1.00 0.00 C ATOM 807 NE2 HIS A 87 2.696 -1.264 -11.285 1.00 0.00 N ATOM 0 H HIS A 87 2.874 -5.465 -13.439 1.00 0.00 H new ATOM 0 HA HIS A 87 5.668 -5.515 -13.166 1.00 0.00 H new ATOM 0 HB2 HIS A 87 6.082 -3.326 -12.143 1.00 0.00 H new ATOM 0 HB3 HIS A 87 5.570 -3.134 -13.808 1.00 0.00 H new ATOM 0 HD2 HIS A 87 4.250 -2.372 -10.205 1.00 0.00 H new ATOM 0 HE1 HIS A 87 1.599 -0.582 -12.991 1.00 0.00 H new ATOM 0 HE2 HIS A 87 2.201 -0.794 -10.527 1.00 0.00 H new ATOM 816 N LYS A 88 5.335 -5.612 -10.583 1.00 0.00 N ATOM 817 CA LYS A 88 5.029 -6.039 -9.217 1.00 0.00 C ATOM 818 C LYS A 88 5.419 -4.959 -8.211 1.00 0.00 C ATOM 819 O LYS A 88 6.189 -4.052 -8.529 1.00 0.00 O ATOM 820 CB LYS A 88 5.756 -7.342 -8.880 1.00 0.00 C ATOM 821 CG LYS A 88 5.575 -8.438 -9.918 1.00 0.00 C ATOM 822 CD LYS A 88 6.856 -9.235 -10.104 1.00 0.00 C ATOM 823 CE LYS A 88 6.595 -10.569 -10.785 1.00 0.00 C ATOM 824 NZ LYS A 88 7.707 -10.951 -11.702 1.00 0.00 N ATOM 0 H LYS A 88 6.331 -5.529 -10.787 1.00 0.00 H new ATOM 0 HA LYS A 88 3.954 -6.208 -9.155 1.00 0.00 H new ATOM 0 HB2 LYS A 88 6.820 -7.134 -8.768 1.00 0.00 H new ATOM 0 HB3 LYS A 88 5.400 -7.706 -7.916 1.00 0.00 H new ATOM 0 HG2 LYS A 88 4.770 -9.105 -9.610 1.00 0.00 H new ATOM 0 HG3 LYS A 88 5.277 -7.996 -10.869 1.00 0.00 H new ATOM 0 HD2 LYS A 88 7.562 -8.655 -10.698 1.00 0.00 H new ATOM 0 HD3 LYS A 88 7.322 -9.407 -9.134 1.00 0.00 H new ATOM 0 HE2 LYS A 88 6.465 -11.343 -10.029 1.00 0.00 H new ATOM 0 HE3 LYS A 88 5.663 -10.513 -11.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 7.491 -11.866 -12.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 7.815 -10.225 -12.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 8.592 -11.029 -11.161 1.00 0.00 H new ATOM 838 N ILE A 89 4.885 -5.063 -6.996 1.00 0.00 N ATOM 839 CA ILE A 89 5.184 -4.091 -5.949 1.00 0.00 C ATOM 840 C ILE A 89 6.469 -4.458 -5.208 1.00 0.00 C ATOM 841 O ILE A 89 6.450 -5.260 -4.273 1.00 0.00 O ATOM 842 CB ILE A 89 4.029 -3.968 -4.927 1.00 0.00 C ATOM 843 CG1 ILE A 89 2.695 -3.744 -5.646 1.00 0.00 C ATOM 844 CG2 ILE A 89 4.305 -2.830 -3.951 1.00 0.00 C ATOM 845 CD1 ILE A 89 1.499 -3.740 -4.716 1.00 0.00 C ATOM 0 H ILE A 89 4.246 -5.807 -6.714 1.00 0.00 H new ATOM 0 HA ILE A 89 5.312 -3.130 -6.447 1.00 0.00 H new ATOM 0 HB ILE A 89 3.964 -4.900 -4.366 1.00 0.00 H new ATOM 0 HG12 ILE A 89 2.734 -2.794 -6.179 1.00 0.00 H new ATOM 0 HG13 ILE A 89 2.560 -4.524 -6.395 1.00 0.00 H new ATOM 0 HG21 ILE A 89 3.484 -2.755 -3.238 1.00 0.00 H new ATOM 0 HG22 ILE A 89 5.234 -3.027 -3.416 1.00 0.00 H new ATOM 0 HG23 ILE A 89 4.395 -1.893 -4.501 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.589 -3.576 -5.294 1.00 0.00 H new ATOM 0 HD12 ILE A 89 1.435 -4.699 -4.202 1.00 0.00 H new ATOM 0 HD13 ILE A 89 1.611 -2.942 -3.982 1.00 0.00 H new ATOM 857 N THR A 90 7.583 -3.859 -5.628 1.00 0.00 N ATOM 858 CA THR A 90 8.878 -4.113 -4.995 1.00 0.00 C ATOM 859 C THR A 90 8.993 -3.322 -3.692 1.00 0.00 C ATOM 860 O THR A 90 8.083 -2.573 -3.336 1.00 0.00 O ATOM 861 CB THR A 90 10.021 -3.735 -5.946 1.00 0.00 C ATOM 862 OG1 THR A 90 10.127 -2.327 -6.074 1.00 0.00 O ATOM 863 CG2 THR A 90 9.859 -4.310 -7.336 1.00 0.00 C ATOM 0 H THR A 90 7.616 -3.196 -6.402 1.00 0.00 H new ATOM 0 HA THR A 90 8.951 -5.177 -4.768 1.00 0.00 H new ATOM 0 HB THR A 90 10.919 -4.159 -5.496 1.00 0.00 H new ATOM 0 HG1 THR A 90 10.863 -2.108 -6.683 1.00 0.00 H new ATOM 0 HG21 THR A 90 10.701 -4.004 -7.957 1.00 0.00 H new ATOM 0 HG22 THR A 90 9.827 -5.398 -7.278 1.00 0.00 H new ATOM 0 HG23 THR A 90 8.932 -3.943 -7.776 1.00 0.00 H new ATOM 871 N GLU A 91 10.115 -3.479 -2.988 1.00 0.00 N ATOM 872 CA GLU A 91 10.331 -2.758 -1.731 1.00 0.00 C ATOM 873 C GLU A 91 10.201 -1.250 -1.945 1.00 0.00 C ATOM 874 O GLU A 91 9.631 -0.545 -1.112 1.00 0.00 O ATOM 875 CB GLU A 91 11.706 -3.095 -1.136 1.00 0.00 C ATOM 876 CG GLU A 91 12.867 -2.898 -2.103 1.00 0.00 C ATOM 877 CD GLU A 91 13.765 -1.730 -1.733 1.00 0.00 C ATOM 878 OE1 GLU A 91 13.235 -0.651 -1.393 1.00 0.00 O ATOM 879 OE2 GLU A 91 15.000 -1.895 -1.788 1.00 0.00 O ATOM 0 H GLU A 91 10.882 -4.093 -3.263 1.00 0.00 H new ATOM 0 HA GLU A 91 9.564 -3.076 -1.025 1.00 0.00 H new ATOM 0 HB2 GLU A 91 11.871 -2.474 -0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 91 11.700 -4.131 -0.799 1.00 0.00 H new ATOM 0 HG2 GLU A 91 13.463 -3.810 -2.135 1.00 0.00 H new ATOM 0 HG3 GLU A 91 12.472 -2.740 -3.107 1.00 0.00 H new ATOM 886 N ALA A 92 10.717 -0.764 -3.073 1.00 0.00 N ATOM 887 CA ALA A 92 10.643 0.657 -3.401 1.00 0.00 C ATOM 888 C ALA A 92 9.208 1.075 -3.732 1.00 0.00 C ATOM 889 O ALA A 92 8.749 2.136 -3.307 1.00 0.00 O ATOM 890 CB ALA A 92 11.569 0.987 -4.564 1.00 0.00 C ATOM 0 H ALA A 92 11.190 -1.334 -3.774 1.00 0.00 H new ATOM 0 HA ALA A 92 10.966 1.218 -2.524 1.00 0.00 H new ATOM 0 HB1 ALA A 92 11.500 2.050 -4.794 1.00 0.00 H new ATOM 0 HB2 ALA A 92 12.596 0.740 -4.293 1.00 0.00 H new ATOM 0 HB3 ALA A 92 11.275 0.407 -5.439 1.00 0.00 H new ATOM 896 N GLU A 93 8.508 0.236 -4.498 1.00 0.00 N ATOM 897 CA GLU A 93 7.129 0.521 -4.894 1.00 0.00 C ATOM 898 C GLU A 93 6.172 0.446 -3.705 1.00 0.00 C ATOM 899 O GLU A 93 5.274 1.279 -3.574 1.00 0.00 O ATOM 900 CB GLU A 93 6.674 -0.451 -5.987 1.00 0.00 C ATOM 901 CG GLU A 93 6.967 0.038 -7.397 1.00 0.00 C ATOM 902 CD GLU A 93 6.301 -0.807 -8.469 1.00 0.00 C ATOM 903 OE1 GLU A 93 5.095 -1.107 -8.328 1.00 0.00 O ATOM 904 OE2 GLU A 93 6.984 -1.165 -9.450 1.00 0.00 O ATOM 0 H GLU A 93 8.874 -0.646 -4.856 1.00 0.00 H new ATOM 0 HA GLU A 93 7.106 1.539 -5.283 1.00 0.00 H new ATOM 0 HB2 GLU A 93 7.166 -1.412 -5.835 1.00 0.00 H new ATOM 0 HB3 GLU A 93 5.602 -0.622 -5.886 1.00 0.00 H new ATOM 0 HG2 GLU A 93 6.631 1.070 -7.495 1.00 0.00 H new ATOM 0 HG3 GLU A 93 8.045 0.037 -7.559 1.00 0.00 H new ATOM 911 N ILE A 94 6.361 -0.554 -2.843 1.00 0.00 N ATOM 912 CA ILE A 94 5.498 -0.726 -1.675 1.00 0.00 C ATOM 913 C ILE A 94 5.604 0.465 -0.719 1.00 0.00 C ATOM 914 O ILE A 94 4.600 0.895 -0.151 1.00 0.00 O ATOM 915 CB ILE A 94 5.807 -2.043 -0.918 1.00 0.00 C ATOM 916 CG1 ILE A 94 4.797 -2.264 0.210 1.00 0.00 C ATOM 917 CG2 ILE A 94 7.226 -2.044 -0.369 1.00 0.00 C ATOM 918 CD1 ILE A 94 4.688 -3.708 0.650 1.00 0.00 C ATOM 0 H ILE A 94 7.099 -1.253 -2.931 1.00 0.00 H new ATOM 0 HA ILE A 94 4.476 -0.781 -2.049 1.00 0.00 H new ATOM 0 HB ILE A 94 5.722 -2.865 -1.629 1.00 0.00 H new ATOM 0 HG12 ILE A 94 5.081 -1.652 1.066 1.00 0.00 H new ATOM 0 HG13 ILE A 94 3.817 -1.918 -0.118 1.00 0.00 H new ATOM 0 HG21 ILE A 94 7.412 -2.981 0.156 1.00 0.00 H new ATOM 0 HG22 ILE A 94 7.934 -1.942 -1.191 1.00 0.00 H new ATOM 0 HG23 ILE A 94 7.350 -1.210 0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 94 3.954 -3.790 1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 94 4.374 -4.323 -0.194 1.00 0.00 H new ATOM 0 HD13 ILE A 94 5.658 -4.053 1.009 1.00 0.00 H new ATOM 930 N VAL A 95 6.813 1.004 -0.553 1.00 0.00 N ATOM 931 CA VAL A 95 7.020 2.155 0.327 1.00 0.00 C ATOM 932 C VAL A 95 6.340 3.404 -0.238 1.00 0.00 C ATOM 933 O VAL A 95 5.723 4.168 0.504 1.00 0.00 O ATOM 934 CB VAL A 95 8.520 2.455 0.549 1.00 0.00 C ATOM 935 CG1 VAL A 95 8.701 3.625 1.506 1.00 0.00 C ATOM 936 CG2 VAL A 95 9.250 1.224 1.067 1.00 0.00 C ATOM 0 H VAL A 95 7.658 0.665 -1.013 1.00 0.00 H new ATOM 0 HA VAL A 95 6.574 1.895 1.287 1.00 0.00 H new ATOM 0 HB VAL A 95 8.954 2.728 -0.413 1.00 0.00 H new ATOM 0 HG11 VAL A 95 9.764 3.818 1.647 1.00 0.00 H new ATOM 0 HG12 VAL A 95 8.223 4.512 1.091 1.00 0.00 H new ATOM 0 HG13 VAL A 95 8.245 3.383 2.466 1.00 0.00 H new ATOM 0 HG21 VAL A 95 10.304 1.461 1.215 1.00 0.00 H new ATOM 0 HG22 VAL A 95 8.811 0.913 2.015 1.00 0.00 H new ATOM 0 HG23 VAL A 95 9.159 0.415 0.342 1.00 0.00 H new ATOM 946 N SER A 96 6.452 3.605 -1.554 1.00 0.00 N ATOM 947 CA SER A 96 5.838 4.763 -2.205 1.00 0.00 C ATOM 948 C SER A 96 4.321 4.745 -2.015 1.00 0.00 C ATOM 949 O SER A 96 3.719 5.768 -1.682 1.00 0.00 O ATOM 950 CB SER A 96 6.192 4.798 -3.697 1.00 0.00 C ATOM 951 OG SER A 96 5.410 3.880 -4.443 1.00 0.00 O ATOM 0 H SER A 96 6.959 2.985 -2.185 1.00 0.00 H new ATOM 0 HA SER A 96 6.233 5.665 -1.738 1.00 0.00 H new ATOM 0 HB2 SER A 96 6.038 5.805 -4.084 1.00 0.00 H new ATOM 0 HB3 SER A 96 7.249 4.565 -3.826 1.00 0.00 H new ATOM 0 HG SER A 96 5.479 2.989 -4.041 1.00 0.00 H new ATOM 957 N ILE A 97 3.712 3.574 -2.209 1.00 0.00 N ATOM 958 CA ILE A 97 2.271 3.426 -2.036 1.00 0.00 C ATOM 959 C ILE A 97 1.905 3.574 -0.559 1.00 0.00 C ATOM 960 O ILE A 97 0.919 4.227 -0.217 1.00 0.00 O ATOM 961 CB ILE A 97 1.761 2.065 -2.570 1.00 0.00 C ATOM 962 CG1 ILE A 97 2.220 1.851 -4.018 1.00 0.00 C ATOM 963 CG2 ILE A 97 0.241 1.996 -2.483 1.00 0.00 C ATOM 964 CD1 ILE A 97 2.304 0.394 -4.422 1.00 0.00 C ATOM 0 H ILE A 97 4.194 2.719 -2.485 1.00 0.00 H new ATOM 0 HA ILE A 97 1.787 4.212 -2.616 1.00 0.00 H new ATOM 0 HB ILE A 97 2.182 1.273 -1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 97 1.531 2.365 -4.688 1.00 0.00 H new ATOM 0 HG13 ILE A 97 3.198 2.313 -4.151 1.00 0.00 H new ATOM 0 HG21 ILE A 97 -0.102 1.033 -2.862 1.00 0.00 H new ATOM 0 HG22 ILE A 97 -0.069 2.108 -1.444 1.00 0.00 H new ATOM 0 HG23 ILE A 97 -0.194 2.797 -3.080 1.00 0.00 H new ATOM 0 HD11 ILE A 97 2.635 0.322 -5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 97 3.015 -0.122 -3.777 1.00 0.00 H new ATOM 0 HD13 ILE A 97 1.322 -0.069 -4.322 1.00 0.00 H new ATOM 976 N LEU A 98 2.727 2.982 0.312 1.00 0.00 N ATOM 977 CA LEU A 98 2.517 3.062 1.758 1.00 0.00 C ATOM 978 C LEU A 98 2.569 4.517 2.224 1.00 0.00 C ATOM 979 O LEU A 98 1.699 4.974 2.969 1.00 0.00 O ATOM 980 CB LEU A 98 3.590 2.251 2.492 1.00 0.00 C ATOM 981 CG LEU A 98 3.197 1.738 3.879 1.00 0.00 C ATOM 982 CD1 LEU A 98 4.268 0.804 4.421 1.00 0.00 C ATOM 983 CD2 LEU A 98 2.966 2.900 4.836 1.00 0.00 C ATOM 0 H LEU A 98 3.547 2.440 0.038 1.00 0.00 H new ATOM 0 HA LEU A 98 1.534 2.650 1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 98 3.862 1.397 1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 98 4.482 2.869 2.592 1.00 0.00 H new ATOM 0 HG LEU A 98 2.265 1.180 3.789 1.00 0.00 H new ATOM 0 HD11 LEU A 98 3.974 0.447 5.408 1.00 0.00 H new ATOM 0 HD12 LEU A 98 4.384 -0.046 3.748 1.00 0.00 H new ATOM 0 HD13 LEU A 98 5.214 1.340 4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 98 2.688 2.514 5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 98 3.880 3.487 4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 98 2.164 3.532 4.454 1.00 0.00 H new ATOM 995 N ASN A 99 3.599 5.234 1.773 1.00 0.00 N ATOM 996 CA ASN A 99 3.786 6.640 2.126 1.00 0.00 C ATOM 997 C ASN A 99 2.579 7.475 1.706 1.00 0.00 C ATOM 998 O ASN A 99 2.181 8.402 2.413 1.00 0.00 O ATOM 999 CB ASN A 99 5.053 7.191 1.463 1.00 0.00 C ATOM 1000 CG ASN A 99 6.208 7.318 2.437 1.00 0.00 C ATOM 1001 OD1 ASN A 99 6.491 8.404 2.943 1.00 0.00 O ATOM 1002 ND2 ASN A 99 6.884 6.206 2.705 1.00 0.00 N ATOM 0 H ASN A 99 4.321 4.860 1.158 1.00 0.00 H new ATOM 0 HA ASN A 99 3.891 6.703 3.209 1.00 0.00 H new ATOM 0 HB2 ASN A 99 5.344 6.536 0.642 1.00 0.00 H new ATOM 0 HB3 ASN A 99 4.838 8.168 1.030 1.00 0.00 H new ATOM 0 HD21 ASN A 99 7.672 6.232 3.353 1.00 0.00 H new ATOM 0 HD22 ASN A 99 6.615 5.327 2.263 1.00 0.00 H new ATOM 1009 N GLY A 100 1.989 7.125 0.563 1.00 0.00 N ATOM 1010 CA GLY A 100 0.822 7.836 0.078 1.00 0.00 C ATOM 1011 C GLY A 100 -0.414 7.482 0.877 1.00 0.00 C ATOM 1012 O GLY A 100 -1.252 8.339 1.153 1.00 0.00 O ATOM 0 H GLY A 100 2.302 6.360 -0.035 1.00 0.00 H new ATOM 0 HA2 GLY A 100 0.999 8.910 0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 100 0.659 7.596 -0.973 1.00 0.00 H new ATOM 1016 N ILE A 101 -0.506 6.211 1.264 1.00 0.00 N ATOM 1017 CA ILE A 101 -1.623 5.715 2.056 1.00 0.00 C ATOM 1018 C ILE A 101 -1.762 6.507 3.360 1.00 0.00 C ATOM 1019 O ILE A 101 -2.857 6.941 3.720 1.00 0.00 O ATOM 1020 CB ILE A 101 -1.438 4.213 2.374 1.00 0.00 C ATOM 1021 CG1 ILE A 101 -1.767 3.365 1.144 1.00 0.00 C ATOM 1022 CG2 ILE A 101 -2.292 3.795 3.559 1.00 0.00 C ATOM 1023 CD1 ILE A 101 -1.178 1.971 1.195 1.00 0.00 C ATOM 0 H ILE A 101 0.190 5.501 1.037 1.00 0.00 H new ATOM 0 HA ILE A 101 -2.533 5.845 1.470 1.00 0.00 H new ATOM 0 HB ILE A 101 -0.394 4.048 2.641 1.00 0.00 H new ATOM 0 HG12 ILE A 101 -2.850 3.290 1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 101 -1.399 3.874 0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 101 -2.142 2.734 3.760 1.00 0.00 H new ATOM 0 HG22 ILE A 101 -2.005 4.375 4.437 1.00 0.00 H new ATOM 0 HG23 ILE A 101 -3.343 3.976 3.332 1.00 0.00 H new ATOM 0 HD11 ILE A 101 -1.452 1.427 0.291 1.00 0.00 H new ATOM 0 HD12 ILE A 101 -0.092 2.037 1.264 1.00 0.00 H new ATOM 0 HD13 ILE A 101 -1.565 1.444 2.067 1.00 0.00 H new ATOM 1035 N ALA A 102 -0.640 6.696 4.056 1.00 0.00 N ATOM 1036 CA ALA A 102 -0.630 7.441 5.313 1.00 0.00 C ATOM 1037 C ALA A 102 -0.750 8.946 5.067 1.00 0.00 C ATOM 1038 O ALA A 102 -1.324 9.669 5.884 1.00 0.00 O ATOM 1039 CB ALA A 102 0.634 7.134 6.105 1.00 0.00 C ATOM 0 H ALA A 102 0.273 6.343 3.769 1.00 0.00 H new ATOM 0 HA ALA A 102 -1.495 7.124 5.895 1.00 0.00 H new ATOM 0 HB1 ALA A 102 0.625 7.697 7.038 1.00 0.00 H new ATOM 0 HB2 ALA A 102 0.675 6.067 6.326 1.00 0.00 H new ATOM 0 HB3 ALA A 102 1.508 7.417 5.519 1.00 0.00 H new ATOM 1045 N LYS A 103 -0.204 9.413 3.941 1.00 0.00 N ATOM 1046 CA LYS A 103 -0.252 10.833 3.595 1.00 0.00 C ATOM 1047 C LYS A 103 -1.670 11.267 3.228 1.00 0.00 C ATOM 1048 O LYS A 103 -2.144 12.306 3.688 1.00 0.00 O ATOM 1049 CB LYS A 103 0.704 11.142 2.443 1.00 0.00 C ATOM 1050 CG LYS A 103 2.057 11.660 2.904 1.00 0.00 C ATOM 1051 CD LYS A 103 1.920 12.904 3.770 1.00 0.00 C ATOM 1052 CE LYS A 103 2.283 12.622 5.221 1.00 0.00 C ATOM 1053 NZ LYS A 103 3.687 12.140 5.366 1.00 0.00 N ATOM 0 H LYS A 103 0.275 8.829 3.256 1.00 0.00 H new ATOM 0 HA LYS A 103 0.061 11.396 4.474 1.00 0.00 H new ATOM 0 HB2 LYS A 103 0.852 10.239 1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 103 0.244 11.882 1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 103 2.572 10.881 3.466 1.00 0.00 H new ATOM 0 HG3 LYS A 103 2.674 11.888 2.035 1.00 0.00 H new ATOM 0 HD2 LYS A 103 2.565 13.692 3.380 1.00 0.00 H new ATOM 0 HD3 LYS A 103 0.896 13.274 3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 103 2.149 13.529 5.810 1.00 0.00 H new ATOM 0 HE3 LYS A 103 1.600 11.875 5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 4.049 12.403 6.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 3.711 11.105 5.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 4.281 12.575 4.632 1.00 0.00 H new ATOM 1067 N GLN A 104 -2.345 10.465 2.399 1.00 0.00 N ATOM 1068 CA GLN A 104 -3.713 10.771 1.975 1.00 0.00 C ATOM 1069 C GLN A 104 -4.658 10.874 3.176 1.00 0.00 C ATOM 1070 O GLN A 104 -5.622 11.642 3.151 1.00 0.00 O ATOM 1071 CB GLN A 104 -4.225 9.711 0.987 1.00 0.00 C ATOM 1072 CG GLN A 104 -4.333 8.308 1.572 1.00 0.00 C ATOM 1073 CD GLN A 104 -5.532 7.543 1.041 1.00 0.00 C ATOM 1074 OE1 GLN A 104 -6.665 8.020 1.108 1.00 0.00 O ATOM 1075 NE2 GLN A 104 -5.292 6.349 0.506 1.00 0.00 N ATOM 0 H GLN A 104 -1.967 9.601 2.010 1.00 0.00 H new ATOM 0 HA GLN A 104 -3.694 11.739 1.474 1.00 0.00 H new ATOM 0 HB2 GLN A 104 -5.205 10.016 0.621 1.00 0.00 H new ATOM 0 HB3 GLN A 104 -3.558 9.682 0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 104 -3.423 7.753 1.344 1.00 0.00 H new ATOM 0 HG3 GLN A 104 -4.402 8.376 2.658 1.00 0.00 H new ATOM 0 HE21 GLN A 104 -4.338 5.989 0.469 1.00 0.00 H new ATOM 0 HE22 GLN A 104 -6.062 5.794 0.132 1.00 0.00 H new