USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 388 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 26 ASN : amide:sc= -0.535 K(o=-1.5,f=-6!) USER MOD Set 1.2: A 28 HIS : no HD1:sc= -0.347 K(o=-1.5,f=-2.1) USER MOD Set 1.3: A 33 GLN : amide:sc= -0.596 K(o=-1.5,f=-0.29) USER MOD Single : A 5 THR OG1 : rot -31:sc= 0.0543 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.06 USER MOD Single : A 17 ASN : amide:sc= -0.444 K(o=-0.44,f=-5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -1.23 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 31 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.046) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.655 K(o=-0.65,f=-10!) USER MOD Single : A 37 TYR OH : rot 116:sc= -0.374 USER MOD Single : A 43 ASN : amide:sc= -0.146 K(o=-0.15,f=-1) USER MOD Single : A 45 ASN : amide:sc= -4.58 K(o=-4.6,f=-8.5!) USER MOD Single : A 46 ASN : amide:sc= -3.36 K(o=-3.4,f=-11!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.191 K(o=-0.19,f=-1) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N THR A 5 7.219 -7.201 -9.601 1.00 0.00 N ATOM 78 CA THR A 5 7.616 -6.952 -8.179 1.00 0.00 C ATOM 79 C THR A 5 7.420 -5.464 -7.835 1.00 0.00 C ATOM 80 O THR A 5 7.877 -5.001 -6.804 1.00 0.00 O ATOM 81 CB THR A 5 9.086 -7.336 -7.987 1.00 0.00 C ATOM 82 OG1 THR A 5 9.903 -6.476 -8.770 1.00 0.00 O ATOM 83 CG2 THR A 5 9.295 -8.784 -8.429 1.00 0.00 C ATOM 0 HA THR A 5 6.993 -7.555 -7.519 1.00 0.00 H new ATOM 0 HB THR A 5 9.356 -7.236 -6.936 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.415 -6.206 -9.576 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.341 -9.059 -8.293 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.666 -9.442 -7.829 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.027 -8.886 -9.481 1.00 0.00 H new ATOM 91 N PHE A 6 6.743 -4.724 -8.701 1.00 0.00 N ATOM 92 CA PHE A 6 6.476 -3.262 -8.492 1.00 0.00 C ATOM 93 C PHE A 6 6.181 -2.925 -7.013 1.00 0.00 C ATOM 94 O PHE A 6 6.471 -1.832 -6.564 1.00 0.00 O ATOM 95 CB PHE A 6 5.282 -2.856 -9.378 1.00 0.00 C ATOM 96 CG PHE A 6 3.992 -3.467 -8.856 1.00 0.00 C ATOM 97 CD1 PHE A 6 3.842 -4.860 -8.761 1.00 0.00 C ATOM 98 CD2 PHE A 6 2.948 -2.628 -8.456 1.00 0.00 C ATOM 99 CE1 PHE A 6 2.657 -5.406 -8.269 1.00 0.00 C ATOM 100 CE2 PHE A 6 1.759 -3.176 -7.962 1.00 0.00 C ATOM 101 CZ PHE A 6 1.613 -4.566 -7.867 1.00 0.00 C ATOM 0 H PHE A 6 6.356 -5.093 -9.569 1.00 0.00 H new ATOM 0 HA PHE A 6 7.370 -2.703 -8.768 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.192 -1.770 -9.401 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.456 -3.183 -10.403 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.647 -5.510 -9.070 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.059 -1.556 -8.528 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.545 -6.478 -8.198 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.953 -2.527 -7.654 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.696 -4.989 -7.484 1.00 0.00 H new ATOM 111 N CYS A 7 5.606 -3.856 -6.264 1.00 0.00 N ATOM 112 CA CYS A 7 5.285 -3.609 -4.807 1.00 0.00 C ATOM 113 C CYS A 7 6.495 -2.973 -4.102 1.00 0.00 C ATOM 114 O CYS A 7 6.341 -2.200 -3.171 1.00 0.00 O ATOM 115 CB CYS A 7 4.933 -4.938 -4.132 1.00 0.00 C ATOM 116 SG CYS A 7 3.386 -5.579 -4.826 1.00 0.00 S ATOM 0 H CYS A 7 5.345 -4.781 -6.604 1.00 0.00 H new ATOM 0 HA CYS A 7 4.437 -2.928 -4.736 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.737 -5.658 -4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.830 -4.795 -3.056 1.00 0.00 H new ATOM 121 N ASN A 8 7.686 -3.275 -4.574 1.00 0.00 N ATOM 122 CA ASN A 8 8.927 -2.677 -3.987 1.00 0.00 C ATOM 123 C ASN A 8 9.232 -1.384 -4.753 1.00 0.00 C ATOM 124 O ASN A 8 9.701 -0.409 -4.192 1.00 0.00 O ATOM 125 CB ASN A 8 10.093 -3.658 -4.136 1.00 0.00 C ATOM 126 CG ASN A 8 10.024 -4.705 -3.023 1.00 0.00 C ATOM 127 OD1 ASN A 8 10.789 -4.660 -2.080 1.00 0.00 O ATOM 128 ND2 ASN A 8 9.132 -5.656 -3.093 1.00 0.00 N ATOM 0 H ASN A 8 7.849 -3.917 -5.349 1.00 0.00 H new ATOM 0 HA ASN A 8 8.786 -2.466 -2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.051 -4.144 -5.111 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.041 -3.123 -4.088 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.078 -6.360 -2.357 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.489 -5.695 -3.884 1.00 0.00 H new ATOM 135 N LEU A 9 8.936 -1.388 -6.036 1.00 0.00 N ATOM 136 CA LEU A 9 9.152 -0.192 -6.908 1.00 0.00 C ATOM 137 C LEU A 9 8.318 0.978 -6.377 1.00 0.00 C ATOM 138 O LEU A 9 7.221 0.786 -5.877 1.00 0.00 O ATOM 139 CB LEU A 9 8.686 -0.559 -8.325 1.00 0.00 C ATOM 140 CG LEU A 9 8.835 0.625 -9.287 1.00 0.00 C ATOM 141 CD1 LEU A 9 10.196 0.550 -9.980 1.00 0.00 C ATOM 142 CD2 LEU A 9 7.720 0.552 -10.336 1.00 0.00 C ATOM 0 H LEU A 9 8.544 -2.194 -6.523 1.00 0.00 H new ATOM 0 HA LEU A 9 10.202 0.099 -6.916 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.267 -1.404 -8.693 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.644 -0.877 -8.296 1.00 0.00 H new ATOM 0 HG LEU A 9 8.764 1.563 -8.736 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.303 1.392 -10.664 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.988 0.588 -9.232 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.269 -0.383 -10.539 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.815 1.390 -11.027 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.800 -0.385 -10.888 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.750 0.599 -9.840 1.00 0.00 H new ATOM 154 N LEU A 10 8.831 2.185 -6.502 1.00 0.00 N ATOM 155 CA LEU A 10 8.086 3.394 -6.032 1.00 0.00 C ATOM 156 C LEU A 10 7.444 4.083 -7.254 1.00 0.00 C ATOM 157 O LEU A 10 8.099 4.209 -8.274 1.00 0.00 O ATOM 158 CB LEU A 10 9.057 4.358 -5.349 1.00 0.00 C ATOM 159 CG LEU A 10 9.258 3.930 -3.895 1.00 0.00 C ATOM 160 CD1 LEU A 10 10.457 2.984 -3.802 1.00 0.00 C ATOM 161 CD2 LEU A 10 9.512 5.166 -3.031 1.00 0.00 C ATOM 0 H LEU A 10 9.743 2.381 -6.914 1.00 0.00 H new ATOM 0 HA LEU A 10 7.313 3.104 -5.320 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.012 4.362 -5.874 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.666 5.375 -5.390 1.00 0.00 H new ATOM 0 HG LEU A 10 8.364 3.417 -3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.600 2.679 -2.765 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.274 2.103 -4.418 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.352 3.495 -4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.655 4.862 -1.994 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.405 5.680 -3.385 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.656 5.838 -3.097 1.00 0.00 H new ATOM 173 N PRO A 11 6.185 4.503 -7.140 1.00 0.00 N ATOM 174 CA PRO A 11 5.472 5.164 -8.254 1.00 0.00 C ATOM 175 C PRO A 11 5.877 6.636 -8.368 1.00 0.00 C ATOM 176 O PRO A 11 6.782 7.093 -7.690 1.00 0.00 O ATOM 177 CB PRO A 11 3.997 5.047 -7.867 1.00 0.00 C ATOM 178 CG PRO A 11 3.960 4.859 -6.334 1.00 0.00 C ATOM 179 CD PRO A 11 5.357 4.362 -5.914 1.00 0.00 C ATOM 0 HA PRO A 11 5.697 4.710 -9.219 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.446 5.940 -8.162 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.529 4.203 -8.373 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.717 5.797 -5.835 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.192 4.139 -6.051 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.759 4.955 -5.093 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.325 3.327 -5.574 1.00 0.00 H new ATOM 187 N GLU A 12 5.195 7.369 -9.224 1.00 0.00 N ATOM 188 CA GLU A 12 5.493 8.823 -9.417 1.00 0.00 C ATOM 189 C GLU A 12 4.218 9.627 -9.155 1.00 0.00 C ATOM 190 O GLU A 12 3.143 9.242 -9.586 1.00 0.00 O ATOM 191 CB GLU A 12 5.967 9.060 -10.854 1.00 0.00 C ATOM 192 CG GLU A 12 7.479 8.823 -10.947 1.00 0.00 C ATOM 193 CD GLU A 12 8.113 9.880 -11.855 1.00 0.00 C ATOM 194 OE1 GLU A 12 8.084 11.042 -11.487 1.00 0.00 O ATOM 195 OE2 GLU A 12 8.614 9.508 -12.903 1.00 0.00 O ATOM 0 H GLU A 12 4.435 7.012 -9.803 1.00 0.00 H new ATOM 0 HA GLU A 12 6.275 9.138 -8.727 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.442 8.390 -11.535 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.729 10.078 -11.162 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.926 8.868 -9.954 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.677 7.826 -11.340 1.00 0.00 H new ATOM 202 N THR A 13 4.333 10.731 -8.445 1.00 0.00 N ATOM 203 CA THR A 13 3.134 11.574 -8.129 1.00 0.00 C ATOM 204 C THR A 13 2.923 12.621 -9.224 1.00 0.00 C ATOM 205 O THR A 13 1.870 12.671 -9.838 1.00 0.00 O ATOM 206 CB THR A 13 3.330 12.280 -6.780 1.00 0.00 C ATOM 207 OG1 THR A 13 4.704 12.594 -6.589 1.00 0.00 O ATOM 208 CG2 THR A 13 2.851 11.366 -5.652 1.00 0.00 C ATOM 0 H THR A 13 5.213 11.084 -8.070 1.00 0.00 H new ATOM 0 HA THR A 13 2.258 10.928 -8.076 1.00 0.00 H new ATOM 0 HB THR A 13 2.751 13.203 -6.773 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.820 13.046 -5.727 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.990 11.867 -4.694 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.794 11.138 -5.792 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.427 10.440 -5.664 1.00 0.00 H new ATOM 216 N GLY A 14 3.912 13.457 -9.462 1.00 0.00 N ATOM 217 CA GLY A 14 3.785 14.518 -10.512 1.00 0.00 C ATOM 218 C GLY A 14 3.477 15.857 -9.838 1.00 0.00 C ATOM 219 O GLY A 14 3.989 16.891 -10.233 1.00 0.00 O ATOM 0 H GLY A 14 4.805 13.447 -8.970 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.708 14.590 -11.087 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.992 14.259 -11.214 1.00 0.00 H new ATOM 223 N ARG A 15 2.646 15.828 -8.818 1.00 0.00 N ATOM 224 CA ARG A 15 2.276 17.077 -8.071 1.00 0.00 C ATOM 225 C ARG A 15 1.486 18.027 -8.990 1.00 0.00 C ATOM 226 O ARG A 15 1.545 19.239 -8.844 1.00 0.00 O ATOM 227 CB ARG A 15 3.555 17.768 -7.560 1.00 0.00 C ATOM 228 CG ARG A 15 3.467 17.979 -6.043 1.00 0.00 C ATOM 229 CD ARG A 15 4.047 19.347 -5.677 1.00 0.00 C ATOM 230 NE ARG A 15 3.145 20.418 -6.187 1.00 0.00 N ATOM 231 CZ ARG A 15 2.267 20.965 -5.391 1.00 0.00 C ATOM 232 NH1 ARG A 15 1.207 20.295 -5.024 1.00 0.00 N ATOM 233 NH2 ARG A 15 2.449 22.182 -4.958 1.00 0.00 N ATOM 0 H ARG A 15 2.203 14.979 -8.467 1.00 0.00 H new ATOM 0 HA ARG A 15 1.647 16.816 -7.220 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.427 17.161 -7.801 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.686 18.727 -8.062 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.429 17.915 -5.717 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.013 17.191 -5.524 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.155 19.431 -4.596 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.043 19.459 -6.106 1.00 0.00 H new ATOM 0 HE ARG A 15 3.214 20.723 -7.158 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.064 19.342 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.522 20.725 -4.402 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.277 22.706 -5.242 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.763 22.610 -4.336 1.00 0.00 H new ATOM 247 N CYS A 16 0.738 17.475 -9.924 1.00 0.00 N ATOM 248 CA CYS A 16 -0.079 18.318 -10.857 1.00 0.00 C ATOM 249 C CYS A 16 -1.441 18.597 -10.213 1.00 0.00 C ATOM 250 O CYS A 16 -2.018 19.658 -10.396 1.00 0.00 O ATOM 251 CB CYS A 16 -0.264 17.578 -12.184 1.00 0.00 C ATOM 252 SG CYS A 16 1.361 17.147 -12.856 1.00 0.00 S ATOM 0 H CYS A 16 0.660 16.470 -10.078 1.00 0.00 H new ATOM 0 HA CYS A 16 0.430 19.263 -11.049 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.859 16.677 -12.032 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.809 18.204 -12.891 1.00 0.00 H new ATOM 257 N ASN A 17 -1.936 17.652 -9.445 1.00 0.00 N ATOM 258 CA ASN A 17 -3.249 17.815 -8.742 1.00 0.00 C ATOM 259 C ASN A 17 -3.085 17.282 -7.308 1.00 0.00 C ATOM 260 O ASN A 17 -1.991 17.336 -6.768 1.00 0.00 O ATOM 261 CB ASN A 17 -4.346 17.036 -9.486 1.00 0.00 C ATOM 262 CG ASN A 17 -4.260 17.313 -10.991 1.00 0.00 C ATOM 263 OD1 ASN A 17 -3.649 16.562 -11.726 1.00 0.00 O ATOM 264 ND2 ASN A 17 -4.849 18.368 -11.482 1.00 0.00 N ATOM 0 H ASN A 17 -1.475 16.758 -9.274 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.543 18.864 -8.719 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.236 15.968 -9.298 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.327 17.326 -9.110 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.797 18.562 -12.482 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.362 18.999 -10.866 1.00 0.00 H new ATOM 271 N ALA A 18 -4.140 16.773 -6.684 1.00 0.00 N ATOM 272 CA ALA A 18 -4.002 16.249 -5.282 1.00 0.00 C ATOM 273 C ALA A 18 -5.236 15.438 -4.862 1.00 0.00 C ATOM 274 O ALA A 18 -6.238 15.400 -5.554 1.00 0.00 O ATOM 275 CB ALA A 18 -3.828 17.427 -4.324 1.00 0.00 C ATOM 0 H ALA A 18 -5.075 16.701 -7.085 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.133 15.592 -5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.727 17.055 -3.304 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.934 17.988 -4.596 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.699 18.079 -4.388 1.00 0.00 H new ATOM 281 N LEU A 19 -5.145 14.801 -3.710 1.00 0.00 N ATOM 282 CA LEU A 19 -6.273 13.979 -3.164 1.00 0.00 C ATOM 283 C LEU A 19 -6.686 12.904 -4.174 1.00 0.00 C ATOM 284 O LEU A 19 -7.444 13.168 -5.093 1.00 0.00 O ATOM 285 CB LEU A 19 -7.469 14.896 -2.853 1.00 0.00 C ATOM 286 CG LEU A 19 -7.572 15.151 -1.341 1.00 0.00 C ATOM 287 CD1 LEU A 19 -7.773 13.826 -0.599 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.289 15.826 -0.842 1.00 0.00 C ATOM 0 H LEU A 19 -4.316 14.820 -3.116 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.945 13.486 -2.249 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.356 15.843 -3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.390 14.438 -3.214 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.424 15.803 -1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.845 14.016 0.472 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.690 13.350 -0.946 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.927 13.167 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.366 16.005 0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.436 15.178 -1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.152 16.775 -1.360 1.00 0.00 H new ATOM 300 N ILE A 20 -6.205 11.687 -3.990 1.00 0.00 N ATOM 301 CA ILE A 20 -6.557 10.561 -4.899 1.00 0.00 C ATOM 302 C ILE A 20 -6.299 9.275 -4.097 1.00 0.00 C ATOM 303 O ILE A 20 -5.191 9.094 -3.621 1.00 0.00 O ATOM 304 CB ILE A 20 -5.660 10.571 -6.158 1.00 0.00 C ATOM 305 CG1 ILE A 20 -5.866 11.861 -6.985 1.00 0.00 C ATOM 306 CG2 ILE A 20 -5.979 9.352 -7.033 1.00 0.00 C ATOM 307 CD1 ILE A 20 -7.300 11.947 -7.531 1.00 0.00 C ATOM 0 H ILE A 20 -5.573 11.434 -3.231 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.592 10.639 -5.233 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.621 10.534 -5.830 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.658 12.732 -6.363 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.157 11.883 -7.812 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.344 9.364 -7.919 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.794 8.439 -6.467 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.025 9.386 -7.336 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.415 12.864 -8.108 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.497 11.088 -8.172 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.006 11.950 -6.701 1.00 0.00 H new ATOM 319 N PRO A 21 -7.303 8.421 -3.946 1.00 0.00 N ATOM 320 CA PRO A 21 -7.138 7.178 -3.176 1.00 0.00 C ATOM 321 C PRO A 21 -6.256 6.202 -3.960 1.00 0.00 C ATOM 322 O PRO A 21 -6.708 5.158 -4.414 1.00 0.00 O ATOM 323 CB PRO A 21 -8.572 6.662 -2.991 1.00 0.00 C ATOM 324 CG PRO A 21 -9.413 7.313 -4.109 1.00 0.00 C ATOM 325 CD PRO A 21 -8.662 8.590 -4.525 1.00 0.00 C ATOM 0 HA PRO A 21 -6.643 7.313 -2.214 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.606 5.575 -3.061 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.958 6.930 -2.008 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.526 6.635 -4.955 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.416 7.550 -3.754 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.623 8.693 -5.609 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.151 9.484 -4.137 1.00 0.00 H new ATOM 333 N ALA A 22 -4.986 6.541 -4.112 1.00 0.00 N ATOM 334 CA ALA A 22 -4.053 5.645 -4.851 1.00 0.00 C ATOM 335 C ALA A 22 -3.314 4.792 -3.845 1.00 0.00 C ATOM 336 O ALA A 22 -2.493 5.270 -3.088 1.00 0.00 O ATOM 337 CB ALA A 22 -3.062 6.450 -5.666 1.00 0.00 C ATOM 0 H ALA A 22 -4.568 7.399 -3.753 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.622 5.019 -5.538 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.392 5.773 -6.196 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.599 7.067 -6.386 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.481 7.090 -5.003 1.00 0.00 H new ATOM 343 N PHE A 23 -3.660 3.539 -3.817 1.00 0.00 N ATOM 344 CA PHE A 23 -3.070 2.592 -2.836 1.00 0.00 C ATOM 345 C PHE A 23 -2.173 1.573 -3.531 1.00 0.00 C ATOM 346 O PHE A 23 -2.473 1.123 -4.615 1.00 0.00 O ATOM 347 CB PHE A 23 -4.210 1.811 -2.187 1.00 0.00 C ATOM 348 CG PHE A 23 -5.002 2.643 -1.196 1.00 0.00 C ATOM 349 CD1 PHE A 23 -5.499 3.926 -1.528 1.00 0.00 C ATOM 350 CD2 PHE A 23 -5.283 2.092 0.063 1.00 0.00 C ATOM 351 CE1 PHE A 23 -6.269 4.637 -0.606 1.00 0.00 C ATOM 352 CE2 PHE A 23 -6.051 2.814 0.988 1.00 0.00 C ATOM 353 CZ PHE A 23 -6.547 4.084 0.652 1.00 0.00 C ATOM 0 H PHE A 23 -4.344 3.122 -4.448 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.487 3.161 -2.111 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.881 1.443 -2.963 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.802 0.938 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.282 4.355 -2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.908 1.112 0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.651 5.614 -0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.261 2.393 1.960 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.143 4.636 1.364 1.00 0.00 H new ATOM 363 N TYR A 24 -1.112 1.162 -2.873 1.00 0.00 N ATOM 364 CA TYR A 24 -0.220 0.103 -3.444 1.00 0.00 C ATOM 365 C TYR A 24 0.392 -0.708 -2.302 1.00 0.00 C ATOM 366 O TYR A 24 0.102 -0.462 -1.141 1.00 0.00 O ATOM 367 CB TYR A 24 0.856 0.695 -4.356 1.00 0.00 C ATOM 368 CG TYR A 24 1.754 1.621 -3.595 1.00 0.00 C ATOM 369 CD1 TYR A 24 2.716 1.104 -2.723 1.00 0.00 C ATOM 370 CD2 TYR A 24 1.634 2.995 -3.783 1.00 0.00 C ATOM 371 CE1 TYR A 24 3.566 1.965 -2.031 1.00 0.00 C ATOM 372 CE2 TYR A 24 2.487 3.867 -3.092 1.00 0.00 C ATOM 373 CZ TYR A 24 3.456 3.351 -2.214 1.00 0.00 C ATOM 374 OH TYR A 24 4.301 4.206 -1.531 1.00 0.00 O ATOM 0 H TYR A 24 -0.826 1.517 -1.961 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.818 -0.560 -4.070 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.446 -0.108 -4.797 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.385 1.234 -5.178 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.801 0.036 -2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.888 3.387 -4.458 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.308 1.566 -1.355 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.400 4.934 -3.234 1.00 0.00 H new ATOM 0 HH TYR A 24 4.093 5.133 -1.772 1.00 0.00 H new ATOM 384 N TYR A 25 1.197 -1.697 -2.619 1.00 0.00 N ATOM 385 CA TYR A 25 1.782 -2.565 -1.550 1.00 0.00 C ATOM 386 C TYR A 25 3.117 -2.023 -1.061 1.00 0.00 C ATOM 387 O TYR A 25 3.995 -1.679 -1.835 1.00 0.00 O ATOM 388 CB TYR A 25 1.993 -3.975 -2.080 1.00 0.00 C ATOM 389 CG TYR A 25 2.278 -4.898 -0.918 1.00 0.00 C ATOM 390 CD1 TYR A 25 3.569 -4.968 -0.382 1.00 0.00 C ATOM 391 CD2 TYR A 25 1.251 -5.674 -0.374 1.00 0.00 C ATOM 392 CE1 TYR A 25 3.830 -5.819 0.699 1.00 0.00 C ATOM 393 CE2 TYR A 25 1.511 -6.523 0.705 1.00 0.00 C ATOM 394 CZ TYR A 25 2.801 -6.596 1.243 1.00 0.00 C ATOM 395 OH TYR A 25 3.057 -7.435 2.309 1.00 0.00 O ATOM 0 H TYR A 25 1.472 -1.939 -3.571 1.00 0.00 H new ATOM 0 HA TYR A 25 1.080 -2.576 -0.717 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.108 -4.311 -2.620 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.823 -3.992 -2.787 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.362 -4.367 -0.801 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.255 -5.617 -0.788 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.826 -5.876 1.113 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.717 -7.123 1.124 1.00 0.00 H new ATOM 0 HH TYR A 25 2.233 -7.901 2.564 1.00 0.00 H new ATOM 405 N ASN A 26 3.250 -1.972 0.239 1.00 0.00 N ATOM 406 CA ASN A 26 4.498 -1.478 0.884 1.00 0.00 C ATOM 407 C ASN A 26 5.163 -2.636 1.632 1.00 0.00 C ATOM 408 O ASN A 26 4.502 -3.381 2.347 1.00 0.00 O ATOM 409 CB ASN A 26 4.147 -0.371 1.879 1.00 0.00 C ATOM 410 CG ASN A 26 5.358 0.543 2.081 1.00 0.00 C ATOM 411 OD1 ASN A 26 6.444 0.076 2.361 1.00 0.00 O ATOM 412 ND2 ASN A 26 5.216 1.833 1.949 1.00 0.00 N ATOM 0 H ASN A 26 2.525 -2.261 0.895 1.00 0.00 H new ATOM 0 HA ASN A 26 5.177 -1.087 0.126 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.300 0.208 1.510 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.845 -0.807 2.831 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.017 2.450 2.081 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.304 2.224 1.714 1.00 0.00 H new ATOM 419 N SER A 27 6.462 -2.783 1.468 1.00 0.00 N ATOM 420 CA SER A 27 7.211 -3.882 2.156 1.00 0.00 C ATOM 421 C SER A 27 7.732 -3.396 3.518 1.00 0.00 C ATOM 422 O SER A 27 8.610 -4.017 4.097 1.00 0.00 O ATOM 423 CB SER A 27 8.389 -4.318 1.275 1.00 0.00 C ATOM 424 OG SER A 27 8.272 -5.704 0.988 1.00 0.00 O ATOM 0 H SER A 27 7.037 -2.180 0.880 1.00 0.00 H new ATOM 0 HA SER A 27 6.542 -4.727 2.319 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.398 -3.743 0.349 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.332 -4.118 1.784 1.00 0.00 H new ATOM 0 HG SER A 27 9.022 -5.986 0.424 1.00 0.00 H new ATOM 430 N HIS A 28 7.197 -2.301 4.033 1.00 0.00 N ATOM 431 CA HIS A 28 7.649 -1.774 5.356 1.00 0.00 C ATOM 432 C HIS A 28 6.730 -2.326 6.445 1.00 0.00 C ATOM 433 O HIS A 28 7.167 -2.606 7.549 1.00 0.00 O ATOM 434 CB HIS A 28 7.587 -0.242 5.346 1.00 0.00 C ATOM 435 CG HIS A 28 8.749 0.301 4.558 1.00 0.00 C ATOM 436 ND1 HIS A 28 9.109 -0.212 3.321 1.00 0.00 N ATOM 437 CD2 HIS A 28 9.641 1.314 4.816 1.00 0.00 C ATOM 438 CE1 HIS A 28 10.174 0.486 2.886 1.00 0.00 C ATOM 439 NE2 HIS A 28 10.539 1.428 3.760 1.00 0.00 N ATOM 0 H HIS A 28 6.463 -1.754 3.584 1.00 0.00 H new ATOM 0 HA HIS A 28 8.676 -2.084 5.551 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.647 0.092 4.906 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.615 0.141 6.366 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.644 1.928 5.704 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.673 0.307 1.945 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.311 2.089 3.672 1.00 0.00 H new ATOM 447 N LEU A 29 5.464 -2.496 6.125 1.00 0.00 N ATOM 448 CA LEU A 29 4.482 -3.045 7.113 1.00 0.00 C ATOM 449 C LEU A 29 3.865 -4.351 6.587 1.00 0.00 C ATOM 450 O LEU A 29 2.957 -4.892 7.197 1.00 0.00 O ATOM 451 CB LEU A 29 3.370 -2.018 7.355 1.00 0.00 C ATOM 452 CG LEU A 29 2.725 -1.630 6.017 1.00 0.00 C ATOM 453 CD1 LEU A 29 1.211 -1.478 6.197 1.00 0.00 C ATOM 454 CD2 LEU A 29 3.310 -0.300 5.529 1.00 0.00 C ATOM 0 H LEU A 29 5.069 -2.274 5.211 1.00 0.00 H new ATOM 0 HA LEU A 29 5.003 -3.252 8.048 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.618 -2.433 8.026 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.779 -1.133 7.843 1.00 0.00 H new ATOM 0 HG LEU A 29 2.929 -2.411 5.284 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.757 -1.203 5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.789 -2.422 6.540 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.008 -0.701 6.934 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.850 -0.027 4.579 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.110 0.478 6.266 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.387 -0.404 5.395 1.00 0.00 H new ATOM 466 N HIS A 30 4.357 -4.864 5.470 1.00 0.00 N ATOM 467 CA HIS A 30 3.820 -6.142 4.901 1.00 0.00 C ATOM 468 C HIS A 30 2.306 -5.980 4.659 1.00 0.00 C ATOM 469 O HIS A 30 1.509 -6.848 4.993 1.00 0.00 O ATOM 470 CB HIS A 30 4.093 -7.274 5.908 1.00 0.00 C ATOM 471 CG HIS A 30 5.144 -8.198 5.358 1.00 0.00 C ATOM 472 ND1 HIS A 30 4.911 -9.542 5.118 1.00 0.00 N ATOM 473 CD2 HIS A 30 6.448 -7.972 5.005 1.00 0.00 C ATOM 474 CE1 HIS A 30 6.054 -10.071 4.640 1.00 0.00 C ATOM 475 NE2 HIS A 30 7.023 -9.156 4.551 1.00 0.00 N ATOM 0 H HIS A 30 5.113 -4.443 4.930 1.00 0.00 H new ATOM 0 HA HIS A 30 4.302 -6.383 3.954 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.424 -6.856 6.859 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.175 -7.828 6.105 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.954 -7.020 5.069 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.172 -11.108 4.363 1.00 0.00 H new ATOM 0 HE2 HIS A 30 7.978 -9.295 4.221 1.00 0.00 H new ATOM 483 N LYS A 31 1.914 -4.857 4.089 1.00 0.00 N ATOM 484 CA LYS A 31 0.462 -4.590 3.831 1.00 0.00 C ATOM 485 C LYS A 31 0.329 -3.519 2.750 1.00 0.00 C ATOM 486 O LYS A 31 1.285 -3.204 2.059 1.00 0.00 O ATOM 487 CB LYS A 31 -0.191 -4.110 5.139 1.00 0.00 C ATOM 488 CG LYS A 31 -1.082 -5.219 5.728 1.00 0.00 C ATOM 489 CD LYS A 31 -0.690 -5.484 7.187 1.00 0.00 C ATOM 490 CE LYS A 31 -1.344 -4.435 8.087 1.00 0.00 C ATOM 491 NZ LYS A 31 -2.765 -4.809 8.332 1.00 0.00 N ATOM 0 H LYS A 31 2.545 -4.113 3.791 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.035 -5.498 3.489 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.580 -3.833 5.858 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.787 -3.217 4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.130 -4.924 5.672 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.976 -6.132 5.142 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.007 -6.483 7.485 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.394 -5.448 7.296 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.807 -4.365 9.033 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.291 -3.453 7.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.343 -3.948 8.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.112 -5.391 7.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.834 -5.350 9.218 1.00 0.00 H new ATOM 505 N CYS A 32 -0.853 -2.970 2.603 1.00 0.00 N ATOM 506 CA CYS A 32 -1.091 -1.916 1.567 1.00 0.00 C ATOM 507 C CYS A 32 -0.909 -0.536 2.186 1.00 0.00 C ATOM 508 O CYS A 32 -1.053 -0.357 3.384 1.00 0.00 O ATOM 509 CB CYS A 32 -2.522 -2.014 1.043 1.00 0.00 C ATOM 510 SG CYS A 32 -2.650 -1.109 -0.515 1.00 0.00 S ATOM 0 H CYS A 32 -1.671 -3.210 3.163 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.381 -2.064 0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.796 -3.058 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.218 -1.603 1.774 1.00 0.00 H new ATOM 515 N GLN A 33 -0.616 0.439 1.358 1.00 0.00 N ATOM 516 CA GLN A 33 -0.440 1.837 1.836 1.00 0.00 C ATOM 517 C GLN A 33 -1.110 2.763 0.832 1.00 0.00 C ATOM 518 O GLN A 33 -1.108 2.496 -0.360 1.00 0.00 O ATOM 519 CB GLN A 33 1.051 2.184 1.947 1.00 0.00 C ATOM 520 CG GLN A 33 1.206 3.632 2.436 1.00 0.00 C ATOM 521 CD GLN A 33 2.383 3.730 3.410 1.00 0.00 C ATOM 522 OE1 GLN A 33 2.226 3.513 4.594 1.00 0.00 O ATOM 523 NE2 GLN A 33 3.566 4.051 2.958 1.00 0.00 N ATOM 0 H GLN A 33 -0.490 0.317 0.353 1.00 0.00 H new ATOM 0 HA GLN A 33 -0.888 1.951 2.823 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.544 1.501 2.639 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.537 2.062 0.979 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.369 4.296 1.587 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.289 3.960 2.926 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.700 4.234 1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.356 4.119 3.600 1.00 0.00 H new ATOM 532 N LYS A 34 -1.681 3.838 1.309 1.00 0.00 N ATOM 533 CA LYS A 34 -2.364 4.799 0.405 1.00 0.00 C ATOM 534 C LYS A 34 -1.431 5.974 0.135 1.00 0.00 C ATOM 535 O LYS A 34 -0.709 6.405 1.022 1.00 0.00 O ATOM 536 CB LYS A 34 -3.654 5.288 1.080 1.00 0.00 C ATOM 537 CG LYS A 34 -3.336 6.075 2.360 1.00 0.00 C ATOM 538 CD LYS A 34 -4.615 6.733 2.888 1.00 0.00 C ATOM 539 CE LYS A 34 -4.852 8.062 2.161 1.00 0.00 C ATOM 540 NZ LYS A 34 -5.303 9.097 3.138 1.00 0.00 N ATOM 0 H LYS A 34 -1.701 4.090 2.297 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.616 4.319 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.214 5.919 0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.290 4.436 1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.919 5.408 3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.582 6.835 2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.466 6.069 2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.531 6.905 3.961 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.935 8.387 1.669 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.603 7.932 1.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.463 9.997 2.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.188 8.788 3.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.572 9.228 3.866 1.00 0.00 H new ATOM 554 N PHE A 35 -1.452 6.498 -1.068 1.00 0.00 N ATOM 555 CA PHE A 35 -0.580 7.656 -1.396 1.00 0.00 C ATOM 556 C PHE A 35 -1.413 8.719 -2.125 1.00 0.00 C ATOM 557 O PHE A 35 -2.472 8.424 -2.674 1.00 0.00 O ATOM 558 CB PHE A 35 0.644 7.181 -2.210 1.00 0.00 C ATOM 559 CG PHE A 35 0.324 6.962 -3.672 1.00 0.00 C ATOM 560 CD1 PHE A 35 0.365 8.040 -4.561 1.00 0.00 C ATOM 561 CD2 PHE A 35 0.023 5.678 -4.139 1.00 0.00 C ATOM 562 CE1 PHE A 35 0.103 7.836 -5.919 1.00 0.00 C ATOM 563 CE2 PHE A 35 -0.234 5.473 -5.498 1.00 0.00 C ATOM 564 CZ PHE A 35 -0.195 6.553 -6.389 1.00 0.00 C ATOM 0 H PHE A 35 -2.039 6.168 -1.834 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.188 8.114 -0.488 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.441 7.919 -2.124 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.022 6.252 -1.782 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.599 9.030 -4.199 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.011 4.846 -3.451 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.131 8.669 -6.605 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.463 4.482 -5.861 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.395 6.395 -7.439 1.00 0.00 H new ATOM 574 N ASN A 36 -0.951 9.949 -2.091 1.00 0.00 N ATOM 575 CA ASN A 36 -1.697 11.078 -2.724 1.00 0.00 C ATOM 576 C ASN A 36 -1.191 11.315 -4.144 1.00 0.00 C ATOM 577 O ASN A 36 -0.110 11.844 -4.347 1.00 0.00 O ATOM 578 CB ASN A 36 -1.477 12.335 -1.888 1.00 0.00 C ATOM 579 CG ASN A 36 -2.356 13.470 -2.411 1.00 0.00 C ATOM 580 OD1 ASN A 36 -3.547 13.485 -2.176 1.00 0.00 O ATOM 581 ND2 ASN A 36 -1.814 14.427 -3.113 1.00 0.00 N ATOM 0 H ASN A 36 -0.075 10.218 -1.644 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.759 10.835 -2.769 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.713 12.133 -0.843 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.428 12.629 -1.927 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.391 15.190 -3.466 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.813 14.412 -3.309 1.00 0.00 H new ATOM 588 N TYR A 37 -1.982 10.929 -5.123 1.00 0.00 N ATOM 589 CA TYR A 37 -1.593 11.120 -6.554 1.00 0.00 C ATOM 590 C TYR A 37 -2.185 12.439 -7.061 1.00 0.00 C ATOM 591 O TYR A 37 -3.171 12.925 -6.532 1.00 0.00 O ATOM 592 CB TYR A 37 -2.139 9.960 -7.399 1.00 0.00 C ATOM 593 CG TYR A 37 -1.658 10.105 -8.826 1.00 0.00 C ATOM 594 CD1 TYR A 37 -0.290 10.242 -9.098 1.00 0.00 C ATOM 595 CD2 TYR A 37 -2.583 10.119 -9.875 1.00 0.00 C ATOM 596 CE1 TYR A 37 0.151 10.393 -10.419 1.00 0.00 C ATOM 597 CE2 TYR A 37 -2.143 10.272 -11.195 1.00 0.00 C ATOM 598 CZ TYR A 37 -0.776 10.410 -11.468 1.00 0.00 C ATOM 599 OH TYR A 37 -0.344 10.563 -12.769 1.00 0.00 O ATOM 0 H TYR A 37 -2.890 10.485 -4.985 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.506 11.144 -6.636 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.806 9.008 -6.987 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.229 9.956 -7.370 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.425 10.231 -8.288 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.637 10.012 -9.666 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.206 10.496 -10.628 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.858 10.284 -12.004 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.553 9.754 -13.280 1.00 0.00 H new ATOM 609 N GLY A 38 -1.585 13.005 -8.085 1.00 0.00 N ATOM 610 CA GLY A 38 -2.085 14.288 -8.663 1.00 0.00 C ATOM 611 C GLY A 38 -2.879 13.992 -9.937 1.00 0.00 C ATOM 612 O GLY A 38 -4.081 13.786 -9.890 1.00 0.00 O ATOM 0 H GLY A 38 -0.760 12.624 -8.548 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.715 14.805 -7.940 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.248 14.950 -8.887 1.00 0.00 H new ATOM 616 N GLY A 39 -2.207 13.970 -11.068 1.00 0.00 N ATOM 617 CA GLY A 39 -2.891 13.689 -12.370 1.00 0.00 C ATOM 618 C GLY A 39 -1.965 14.077 -13.524 1.00 0.00 C ATOM 619 O GLY A 39 -2.227 15.028 -14.243 1.00 0.00 O ATOM 0 H GLY A 39 -1.203 14.137 -11.142 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.150 12.632 -12.437 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.823 14.251 -12.432 1.00 0.00 H new ATOM 623 N CYS A 40 -0.888 13.340 -13.697 1.00 0.00 N ATOM 624 CA CYS A 40 0.084 13.632 -14.796 1.00 0.00 C ATOM 625 C CYS A 40 0.614 12.314 -15.368 1.00 0.00 C ATOM 626 O CYS A 40 0.207 11.889 -16.437 1.00 0.00 O ATOM 627 CB CYS A 40 1.245 14.465 -14.246 1.00 0.00 C ATOM 628 SG CYS A 40 0.951 16.215 -14.600 1.00 0.00 S ATOM 0 H CYS A 40 -0.642 12.540 -13.114 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.415 14.193 -15.586 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.340 14.311 -13.171 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.183 14.144 -14.698 1.00 0.00 H new ATOM 633 N GLY A 41 1.514 11.670 -14.654 1.00 0.00 N ATOM 634 CA GLY A 41 2.091 10.369 -15.125 1.00 0.00 C ATOM 635 C GLY A 41 1.460 9.222 -14.334 1.00 0.00 C ATOM 636 O GLY A 41 0.339 8.824 -14.607 1.00 0.00 O ATOM 0 H GLY A 41 1.875 11.996 -13.757 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.902 10.239 -16.191 1.00 0.00 H new ATOM 0 HA3 GLY A 41 3.173 10.367 -14.990 1.00 0.00 H new ATOM 640 N GLY A 42 2.173 8.701 -13.358 1.00 0.00 N ATOM 641 CA GLY A 42 1.635 7.581 -12.522 1.00 0.00 C ATOM 642 C GLY A 42 2.153 6.241 -13.047 1.00 0.00 C ATOM 643 O GLY A 42 1.793 5.812 -14.131 1.00 0.00 O ATOM 0 H GLY A 42 3.112 9.009 -13.105 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.936 7.715 -11.483 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.545 7.592 -12.542 1.00 0.00 H new ATOM 647 N ASN A 43 2.991 5.583 -12.273 1.00 0.00 N ATOM 648 CA ASN A 43 3.553 4.258 -12.687 1.00 0.00 C ATOM 649 C ASN A 43 2.532 3.154 -12.389 1.00 0.00 C ATOM 650 O ASN A 43 1.409 3.429 -12.000 1.00 0.00 O ATOM 651 CB ASN A 43 4.842 3.989 -11.905 1.00 0.00 C ATOM 652 CG ASN A 43 6.037 4.576 -12.661 1.00 0.00 C ATOM 653 OD1 ASN A 43 6.120 4.476 -13.869 1.00 0.00 O ATOM 654 ND2 ASN A 43 6.975 5.188 -11.992 1.00 0.00 N ATOM 0 H ASN A 43 3.311 5.914 -11.363 1.00 0.00 H new ATOM 0 HA ASN A 43 3.770 4.270 -13.755 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.775 4.432 -10.911 1.00 0.00 H new ATOM 0 HB3 ASN A 43 4.978 2.916 -11.767 1.00 0.00 H new ATOM 0 HD21 ASN A 43 7.777 5.582 -12.483 1.00 0.00 H new ATOM 0 HD22 ASN A 43 6.906 5.272 -10.978 1.00 0.00 H new ATOM 661 N ALA A 44 2.924 1.911 -12.574 1.00 0.00 N ATOM 662 CA ALA A 44 2.002 0.760 -12.315 1.00 0.00 C ATOM 663 C ALA A 44 1.678 0.672 -10.819 1.00 0.00 C ATOM 664 O ALA A 44 0.639 0.154 -10.439 1.00 0.00 O ATOM 665 CB ALA A 44 2.675 -0.538 -12.764 1.00 0.00 C ATOM 0 H ALA A 44 3.854 1.646 -12.897 1.00 0.00 H new ATOM 0 HA ALA A 44 1.077 0.910 -12.872 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.006 -1.378 -12.577 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.898 -0.482 -13.829 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.601 -0.680 -12.206 1.00 0.00 H new ATOM 671 N ASN A 45 2.563 1.167 -9.978 1.00 0.00 N ATOM 672 CA ASN A 45 2.332 1.120 -8.500 1.00 0.00 C ATOM 673 C ASN A 45 1.222 2.113 -8.119 1.00 0.00 C ATOM 674 O ASN A 45 1.492 3.253 -7.764 1.00 0.00 O ATOM 675 CB ASN A 45 3.635 1.485 -7.773 1.00 0.00 C ATOM 676 CG ASN A 45 4.389 0.210 -7.400 1.00 0.00 C ATOM 677 OD1 ASN A 45 5.441 -0.064 -7.944 1.00 0.00 O ATOM 678 ND2 ASN A 45 3.894 -0.587 -6.490 1.00 0.00 N ATOM 0 H ASN A 45 3.441 1.604 -10.259 1.00 0.00 H new ATOM 0 HA ASN A 45 2.024 0.116 -8.208 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.256 2.113 -8.412 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.413 2.064 -6.876 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.391 -1.441 -6.235 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.011 -0.355 -6.035 1.00 0.00 H new ATOM 685 N ASN A 46 -0.028 1.684 -8.190 1.00 0.00 N ATOM 686 CA ASN A 46 -1.171 2.589 -7.833 1.00 0.00 C ATOM 687 C ASN A 46 -2.511 1.882 -8.037 1.00 0.00 C ATOM 688 O ASN A 46 -2.882 1.537 -9.147 1.00 0.00 O ATOM 689 CB ASN A 46 -1.133 3.851 -8.702 1.00 0.00 C ATOM 690 CG ASN A 46 -1.126 3.462 -10.184 1.00 0.00 C ATOM 691 OD1 ASN A 46 -0.441 2.541 -10.584 1.00 0.00 O ATOM 692 ND2 ASN A 46 -1.863 4.135 -11.024 1.00 0.00 N ATOM 0 H ASN A 46 -0.300 0.745 -8.481 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.070 2.860 -6.782 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.998 4.479 -8.486 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.246 4.439 -8.467 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -1.863 3.888 -12.014 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.439 4.908 -10.691 1.00 0.00 H new ATOM 699 N PHE A 47 -3.236 1.691 -6.958 1.00 0.00 N ATOM 700 CA PHE A 47 -4.581 1.028 -7.025 1.00 0.00 C ATOM 701 C PHE A 47 -5.658 2.044 -6.629 1.00 0.00 C ATOM 702 O PHE A 47 -5.411 3.239 -6.620 1.00 0.00 O ATOM 703 CB PHE A 47 -4.623 -0.155 -6.055 1.00 0.00 C ATOM 704 CG PHE A 47 -3.497 -1.104 -6.356 1.00 0.00 C ATOM 705 CD1 PHE A 47 -3.333 -1.612 -7.648 1.00 0.00 C ATOM 706 CD2 PHE A 47 -2.625 -1.486 -5.337 1.00 0.00 C ATOM 707 CE1 PHE A 47 -2.295 -2.505 -7.921 1.00 0.00 C ATOM 708 CE2 PHE A 47 -1.582 -2.377 -5.607 1.00 0.00 C ATOM 709 CZ PHE A 47 -1.418 -2.888 -6.901 1.00 0.00 C ATOM 0 H PHE A 47 -2.949 1.971 -6.020 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.760 0.669 -8.039 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.544 0.202 -5.028 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.579 -0.672 -6.140 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.009 -1.314 -8.435 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.755 -1.094 -4.339 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.169 -2.900 -8.918 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.904 -2.671 -4.819 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.614 -3.578 -7.111 1.00 0.00 H new ATOM 719 N LYS A 48 -6.843 1.573 -6.293 1.00 0.00 N ATOM 720 CA LYS A 48 -7.949 2.489 -5.885 1.00 0.00 C ATOM 721 C LYS A 48 -8.207 2.336 -4.383 1.00 0.00 C ATOM 722 O LYS A 48 -8.629 3.275 -3.727 1.00 0.00 O ATOM 723 CB LYS A 48 -9.219 2.139 -6.662 1.00 0.00 C ATOM 724 CG LYS A 48 -10.278 3.228 -6.442 1.00 0.00 C ATOM 725 CD LYS A 48 -11.605 2.584 -6.032 1.00 0.00 C ATOM 726 CE LYS A 48 -12.294 2.008 -7.270 1.00 0.00 C ATOM 727 NZ LYS A 48 -13.371 1.068 -6.847 1.00 0.00 N ATOM 0 H LYS A 48 -7.086 0.582 -6.286 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.667 3.519 -6.103 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.993 2.048 -7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.603 1.173 -6.334 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.945 3.921 -5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.411 3.808 -7.355 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.428 1.795 -5.301 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.249 3.323 -5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.715 2.813 -7.873 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.568 1.488 -7.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -13.840 0.676 -7.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -12.957 0.294 -6.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -14.069 1.577 -6.268 1.00 0.00 H new ATOM 741 N THR A 49 -7.953 1.159 -3.841 1.00 0.00 N ATOM 742 CA THR A 49 -8.171 0.917 -2.386 1.00 0.00 C ATOM 743 C THR A 49 -7.341 -0.284 -1.934 1.00 0.00 C ATOM 744 O THR A 49 -6.582 -0.859 -2.697 1.00 0.00 O ATOM 745 CB THR A 49 -9.652 0.638 -2.116 1.00 0.00 C ATOM 746 OG1 THR A 49 -10.217 -0.088 -3.203 1.00 0.00 O ATOM 747 CG2 THR A 49 -10.398 1.961 -1.939 1.00 0.00 C ATOM 0 H THR A 49 -7.601 0.354 -4.358 1.00 0.00 H new ATOM 0 HA THR A 49 -7.865 1.804 -1.831 1.00 0.00 H new ATOM 0 HB THR A 49 -9.743 0.044 -1.206 1.00 0.00 H new ATOM 0 HG1 THR A 49 -11.164 -0.264 -3.022 1.00 0.00 H new ATOM 0 HG21 THR A 49 -11.452 1.761 -1.747 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.973 2.509 -1.098 1.00 0.00 H new ATOM 0 HG23 THR A 49 -10.301 2.557 -2.846 1.00 0.00 H new ATOM 755 N ILE A 50 -7.489 -0.643 -0.685 1.00 0.00 N ATOM 756 CA ILE A 50 -6.733 -1.791 -0.095 1.00 0.00 C ATOM 757 C ILE A 50 -7.284 -3.132 -0.602 1.00 0.00 C ATOM 758 O ILE A 50 -6.605 -4.143 -0.523 1.00 0.00 O ATOM 759 CB ILE A 50 -6.855 -1.731 1.427 1.00 0.00 C ATOM 760 CG1 ILE A 50 -8.333 -1.711 1.825 1.00 0.00 C ATOM 761 CG2 ILE A 50 -6.178 -0.462 1.943 1.00 0.00 C ATOM 762 CD1 ILE A 50 -8.471 -2.121 3.293 1.00 0.00 C ATOM 0 H ILE A 50 -8.119 -0.177 -0.032 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.688 -1.717 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.373 -2.607 1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -8.748 -0.714 1.674 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -8.901 -2.392 1.191 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.265 -0.419 3.029 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.125 -0.472 1.663 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.661 0.412 1.505 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -9.523 -2.107 3.577 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -8.072 -3.126 3.429 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -7.917 -1.422 3.920 1.00 0.00 H new ATOM 774 N ASP A 51 -8.501 -3.150 -1.113 1.00 0.00 N ATOM 775 CA ASP A 51 -9.105 -4.427 -1.620 1.00 0.00 C ATOM 776 C ASP A 51 -8.317 -4.927 -2.829 1.00 0.00 C ATOM 777 O ASP A 51 -7.600 -5.913 -2.743 1.00 0.00 O ATOM 778 CB ASP A 51 -10.558 -4.181 -2.027 1.00 0.00 C ATOM 779 CG ASP A 51 -11.480 -4.452 -0.836 1.00 0.00 C ATOM 780 OD1 ASP A 51 -11.247 -3.871 0.212 1.00 0.00 O ATOM 781 OD2 ASP A 51 -12.401 -5.235 -0.992 1.00 0.00 O ATOM 0 H ASP A 51 -9.101 -2.330 -1.199 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.070 -5.178 -0.830 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -10.681 -3.153 -2.368 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.827 -4.828 -2.862 1.00 0.00 H new ATOM 786 N GLU A 52 -8.442 -4.247 -3.952 1.00 0.00 N ATOM 787 CA GLU A 52 -7.702 -4.656 -5.192 1.00 0.00 C ATOM 788 C GLU A 52 -6.201 -4.687 -4.891 1.00 0.00 C ATOM 789 O GLU A 52 -5.465 -5.493 -5.434 1.00 0.00 O ATOM 790 CB GLU A 52 -7.979 -3.647 -6.307 1.00 0.00 C ATOM 791 CG GLU A 52 -9.461 -3.695 -6.685 1.00 0.00 C ATOM 792 CD GLU A 52 -9.880 -2.350 -7.276 1.00 0.00 C ATOM 793 OE1 GLU A 52 -9.724 -1.350 -6.595 1.00 0.00 O ATOM 794 OE2 GLU A 52 -10.353 -2.342 -8.401 1.00 0.00 O ATOM 0 H GLU A 52 -9.030 -3.421 -4.060 1.00 0.00 H new ATOM 0 HA GLU A 52 -8.034 -5.644 -5.510 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.709 -2.643 -5.978 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.364 -3.874 -7.178 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -9.637 -4.492 -7.407 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -10.064 -3.922 -5.806 1.00 0.00 H new ATOM 801 N CYS A 53 -5.765 -3.809 -4.019 1.00 0.00 N ATOM 802 CA CYS A 53 -4.326 -3.738 -3.627 1.00 0.00 C ATOM 803 C CYS A 53 -3.923 -5.037 -2.916 1.00 0.00 C ATOM 804 O CYS A 53 -2.829 -5.544 -3.115 1.00 0.00 O ATOM 805 CB CYS A 53 -4.156 -2.546 -2.683 1.00 0.00 C ATOM 806 SG CYS A 53 -2.502 -2.526 -1.947 1.00 0.00 S ATOM 0 H CYS A 53 -6.362 -3.125 -3.554 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.692 -3.615 -4.505 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.325 -1.618 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.907 -2.593 -1.895 1.00 0.00 H new ATOM 811 N GLN A 54 -4.799 -5.566 -2.087 1.00 0.00 N ATOM 812 CA GLN A 54 -4.493 -6.826 -1.336 1.00 0.00 C ATOM 813 C GLN A 54 -4.385 -8.007 -2.303 1.00 0.00 C ATOM 814 O GLN A 54 -3.492 -8.825 -2.181 1.00 0.00 O ATOM 815 CB GLN A 54 -5.614 -7.103 -0.328 1.00 0.00 C ATOM 816 CG GLN A 54 -5.106 -8.049 0.767 1.00 0.00 C ATOM 817 CD GLN A 54 -5.612 -9.472 0.507 1.00 0.00 C ATOM 818 OE1 GLN A 54 -6.746 -9.667 0.112 1.00 0.00 O ATOM 819 NE2 GLN A 54 -4.813 -10.484 0.714 1.00 0.00 N ATOM 0 H GLN A 54 -5.721 -5.172 -1.899 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.544 -6.704 -0.814 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -5.955 -6.168 0.116 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -6.471 -7.546 -0.836 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.016 -8.040 0.790 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.448 -7.705 1.743 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.862 -10.323 1.045 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -5.140 -11.435 0.544 1.00 0.00 H new ATOM 828 N ARG A 55 -5.297 -8.102 -3.244 1.00 0.00 N ATOM 829 CA ARG A 55 -5.287 -9.237 -4.224 1.00 0.00 C ATOM 830 C ARG A 55 -4.004 -9.229 -5.066 1.00 0.00 C ATOM 831 O ARG A 55 -3.265 -10.200 -5.080 1.00 0.00 O ATOM 832 CB ARG A 55 -6.496 -9.108 -5.155 1.00 0.00 C ATOM 833 CG ARG A 55 -6.921 -10.497 -5.657 1.00 0.00 C ATOM 834 CD ARG A 55 -7.017 -10.494 -7.186 1.00 0.00 C ATOM 835 NE ARG A 55 -8.105 -9.572 -7.615 1.00 0.00 N ATOM 836 CZ ARG A 55 -9.267 -10.055 -7.965 1.00 0.00 C ATOM 837 NH1 ARG A 55 -9.330 -11.085 -8.764 1.00 0.00 N ATOM 838 NH2 ARG A 55 -10.364 -9.506 -7.518 1.00 0.00 N ATOM 0 H ARG A 55 -6.056 -7.434 -3.376 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.331 -10.173 -3.667 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.323 -8.634 -4.627 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.248 -8.466 -6.001 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.200 -11.247 -5.331 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.883 -10.771 -5.224 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -6.068 -10.180 -7.620 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.216 -11.502 -7.550 1.00 0.00 H new ATOM 0 HE ARG A 55 -7.943 -8.565 -7.635 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.472 -11.512 -9.114 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.237 -11.463 -9.038 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.314 -8.700 -6.895 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.271 -9.883 -7.792 1.00 0.00 H new ATOM 852 N THR A 56 -3.764 -8.157 -5.790 1.00 0.00 N ATOM 853 CA THR A 56 -2.558 -8.070 -6.680 1.00 0.00 C ATOM 854 C THR A 56 -1.263 -8.408 -5.917 1.00 0.00 C ATOM 855 O THR A 56 -0.522 -9.283 -6.337 1.00 0.00 O ATOM 856 CB THR A 56 -2.471 -6.662 -7.303 1.00 0.00 C ATOM 857 OG1 THR A 56 -1.236 -6.519 -7.997 1.00 0.00 O ATOM 858 CG2 THR A 56 -2.574 -5.584 -6.220 1.00 0.00 C ATOM 0 H THR A 56 -4.360 -7.329 -5.802 1.00 0.00 H new ATOM 0 HA THR A 56 -2.667 -8.808 -7.474 1.00 0.00 H new ATOM 0 HB THR A 56 -3.301 -6.541 -7.999 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.185 -5.624 -8.393 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.510 -4.598 -6.681 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.527 -5.681 -5.700 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.758 -5.705 -5.508 1.00 0.00 H new ATOM 866 N CYS A 57 -0.976 -7.723 -4.825 1.00 0.00 N ATOM 867 CA CYS A 57 0.286 -8.003 -4.059 1.00 0.00 C ATOM 868 C CYS A 57 0.000 -8.939 -2.883 1.00 0.00 C ATOM 869 O CYS A 57 0.561 -10.020 -2.800 1.00 0.00 O ATOM 870 CB CYS A 57 0.870 -6.687 -3.543 1.00 0.00 C ATOM 871 SG CYS A 57 2.672 -6.831 -3.407 1.00 0.00 S ATOM 0 H CYS A 57 -1.562 -6.985 -4.435 1.00 0.00 H new ATOM 0 HA CYS A 57 1.003 -8.487 -4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 57 0.610 -5.873 -4.219 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.440 -6.443 -2.571 1.00 0.00 H new ATOM 876 N ALA A 58 -0.859 -8.524 -1.973 1.00 0.00 N ATOM 877 CA ALA A 58 -1.190 -9.374 -0.780 1.00 0.00 C ATOM 878 C ALA A 58 0.082 -9.640 0.028 1.00 0.00 C ATOM 879 O ALA A 58 1.122 -9.058 -0.232 1.00 0.00 O ATOM 880 CB ALA A 58 -1.785 -10.708 -1.244 1.00 0.00 C ATOM 0 H ALA A 58 -1.346 -7.628 -2.008 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.916 -8.851 -0.157 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.024 -11.322 -0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.693 -10.522 -1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.062 -11.231 -1.870 1.00 0.00 H new