USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 439 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 16 CYS SG : rot -71:sc= -0.342 USER MOD Set 1.2: A 19 CYS SG : rot -170:sc= 0.388 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0818 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -1.55 K(o=-1.5,f=-0.7) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -78:sc= 0.826 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc=-0.00877 X(o=-0.0088,f=-0.17) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.0744 K(o=-0.074,f=-0.87) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.0526 X(o=-0.053,f=0) USER MOD ----------------------------------------------------------------- ATOM 89 N LEU A 7 3.897 7.493 -0.072 1.00 0.00 N ATOM 90 CA LEU A 7 3.381 6.390 -0.876 1.00 0.00 C ATOM 91 C LEU A 7 4.284 5.166 -0.767 1.00 0.00 C ATOM 92 O LEU A 7 3.871 4.122 -0.262 1.00 0.00 O ATOM 93 CB LEU A 7 3.253 6.817 -2.340 1.00 0.00 C ATOM 94 CG LEU A 7 2.939 5.688 -3.328 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.203 4.916 -3.674 1.00 0.00 C ATOM 96 CD2 LEU A 7 1.878 4.757 -2.762 1.00 0.00 C ATOM 0 HA LEU A 7 2.395 6.124 -0.494 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.469 7.570 -2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.184 7.295 -2.644 1.00 0.00 H new ATOM 0 HG LEU A 7 2.547 6.132 -4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.961 4.118 -4.376 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.929 5.591 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.626 4.485 -2.767 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.670 3.963 -3.479 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.237 4.319 -1.831 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.965 5.320 -2.570 1.00 0.00 H new ATOM 108 N VAL A 8 5.515 5.299 -1.247 1.00 0.00 N ATOM 109 CA VAL A 8 6.473 4.201 -1.211 1.00 0.00 C ATOM 110 C VAL A 8 6.755 3.761 0.222 1.00 0.00 C ATOM 111 O VAL A 8 6.801 2.567 0.516 1.00 0.00 O ATOM 112 CB VAL A 8 7.801 4.591 -1.887 1.00 0.00 C ATOM 113 CG1 VAL A 8 8.762 3.412 -1.902 1.00 0.00 C ATOM 114 CG2 VAL A 8 7.550 5.101 -3.298 1.00 0.00 C ATOM 0 H VAL A 8 5.873 6.157 -1.666 1.00 0.00 H new ATOM 0 HA VAL A 8 6.024 3.373 -1.760 1.00 0.00 H new ATOM 0 HB VAL A 8 8.259 5.394 -1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.694 3.708 -2.384 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.967 3.096 -0.879 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.315 2.585 -2.454 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.499 5.372 -3.761 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.069 4.320 -3.887 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.902 5.977 -3.258 1.00 0.00 H new ATOM 124 N SER A 9 6.941 4.732 1.110 1.00 0.00 N ATOM 125 CA SER A 9 7.224 4.442 2.510 1.00 0.00 C ATOM 126 C SER A 9 6.091 3.641 3.147 1.00 0.00 C ATOM 127 O SER A 9 6.297 2.943 4.140 1.00 0.00 O ATOM 128 CB SER A 9 7.444 5.742 3.286 1.00 0.00 C ATOM 129 OG SER A 9 7.811 6.799 2.416 1.00 0.00 O ATOM 0 H SER A 9 6.901 5.726 0.885 1.00 0.00 H new ATOM 0 HA SER A 9 8.133 3.841 2.551 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.533 6.008 3.822 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.223 5.595 4.034 1.00 0.00 H new ATOM 0 HG SER A 9 7.944 7.619 2.936 1.00 0.00 H new ATOM 135 N PHE A 10 4.897 3.748 2.572 1.00 0.00 N ATOM 136 CA PHE A 10 3.734 3.038 3.093 1.00 0.00 C ATOM 137 C PHE A 10 3.553 1.692 2.396 1.00 0.00 C ATOM 138 O PHE A 10 3.369 0.665 3.050 1.00 0.00 O ATOM 139 CB PHE A 10 2.472 3.886 2.918 1.00 0.00 C ATOM 140 CG PHE A 10 1.825 4.279 4.217 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.216 3.326 5.018 1.00 0.00 C ATOM 142 CD2 PHE A 10 1.824 5.600 4.634 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.619 3.685 6.212 1.00 0.00 C ATOM 144 CE2 PHE A 10 1.228 5.965 5.827 1.00 0.00 C ATOM 145 CZ PHE A 10 0.626 5.005 6.617 1.00 0.00 C ATOM 0 H PHE A 10 4.710 4.318 1.747 1.00 0.00 H new ATOM 0 HA PHE A 10 3.901 2.856 4.155 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.725 4.788 2.360 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.752 3.331 2.317 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.208 2.292 4.706 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.294 6.354 4.020 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.147 2.933 6.828 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.233 6.998 6.141 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.161 5.287 7.550 1.00 0.00 H new ATOM 155 N LEU A 11 3.603 1.704 1.068 1.00 0.00 N ATOM 156 CA LEU A 11 3.448 0.484 0.284 1.00 0.00 C ATOM 157 C LEU A 11 4.340 -0.626 0.821 1.00 0.00 C ATOM 158 O LEU A 11 3.880 -1.736 1.089 1.00 0.00 O ATOM 159 CB LEU A 11 3.790 0.758 -1.180 1.00 0.00 C ATOM 160 CG LEU A 11 3.386 -0.345 -2.157 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.343 -1.523 -2.055 1.00 0.00 C ATOM 162 CD2 LEU A 11 1.956 -0.792 -1.896 1.00 0.00 C ATOM 0 H LEU A 11 3.750 2.546 0.512 1.00 0.00 H new ATOM 0 HA LEU A 11 2.410 0.160 0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.305 1.686 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.865 0.919 -1.262 1.00 0.00 H new ATOM 0 HG LEU A 11 3.440 0.054 -3.170 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.040 -2.299 -2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.354 -1.192 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.321 -1.923 -1.041 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.686 -1.578 -2.601 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.874 -1.174 -0.878 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.281 0.055 -2.021 1.00 0.00 H new ATOM 174 N THR A 12 5.620 -0.315 0.972 1.00 0.00 N ATOM 175 CA THR A 12 6.588 -1.277 1.480 1.00 0.00 C ATOM 176 C THR A 12 6.402 -1.489 2.979 1.00 0.00 C ATOM 177 O THR A 12 6.341 -2.624 3.453 1.00 0.00 O ATOM 178 CB THR A 12 8.011 -0.795 1.193 1.00 0.00 C ATOM 179 OG1 THR A 12 8.254 -0.758 -0.202 1.00 0.00 O ATOM 180 CG2 THR A 12 9.080 -1.661 1.823 1.00 0.00 C ATOM 0 H THR A 12 6.013 0.599 0.749 1.00 0.00 H new ATOM 0 HA THR A 12 6.425 -2.228 0.973 1.00 0.00 H new ATOM 0 HB THR A 12 8.071 0.200 1.633 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.168 -0.446 -0.367 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.064 -1.260 1.578 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.951 -1.669 2.905 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.997 -2.678 1.440 1.00 0.00 H new ATOM 188 N GLY A 13 6.310 -0.386 3.718 1.00 0.00 N ATOM 189 CA GLY A 13 6.133 -0.467 5.156 1.00 0.00 C ATOM 190 C GLY A 13 4.976 -1.365 5.545 1.00 0.00 C ATOM 191 O GLY A 13 4.994 -1.991 6.604 1.00 0.00 O ATOM 0 H GLY A 13 6.355 0.562 3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.050 -0.842 5.612 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.964 0.533 5.556 1.00 0.00 H new ATOM 195 N LEU A 14 3.970 -1.427 4.681 1.00 0.00 N ATOM 196 CA LEU A 14 2.804 -2.261 4.920 1.00 0.00 C ATOM 197 C LEU A 14 3.194 -3.731 5.049 1.00 0.00 C ATOM 198 O LEU A 14 2.419 -4.546 5.549 1.00 0.00 O ATOM 199 CB LEU A 14 1.817 -2.088 3.768 1.00 0.00 C ATOM 200 CG LEU A 14 0.360 -1.886 4.179 1.00 0.00 C ATOM 201 CD1 LEU A 14 0.256 -0.838 5.276 1.00 0.00 C ATOM 202 CD2 LEU A 14 -0.474 -1.485 2.973 1.00 0.00 C ATOM 0 H LEU A 14 3.941 -0.906 3.805 1.00 0.00 H new ATOM 0 HA LEU A 14 2.342 -1.951 5.857 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.130 -1.233 3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.877 -2.966 3.125 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.026 -2.827 4.570 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.789 -0.707 5.556 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.827 -1.164 6.146 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.656 0.109 4.914 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.511 -1.344 3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.088 -0.554 2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.422 -2.269 2.218 1.00 0.00 H new ATOM 214 N GLY A 15 4.392 -4.069 4.579 1.00 0.00 N ATOM 215 CA GLY A 15 4.853 -5.441 4.636 1.00 0.00 C ATOM 216 C GLY A 15 5.176 -6.004 3.264 1.00 0.00 C ATOM 217 O GLY A 15 5.362 -7.212 3.114 1.00 0.00 O ATOM 0 H GLY A 15 5.051 -3.414 4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.741 -5.497 5.266 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.088 -6.058 5.108 1.00 0.00 H new ATOM 221 N CYS A 16 5.251 -5.131 2.259 1.00 0.00 N ATOM 222 CA CYS A 16 5.554 -5.560 0.899 1.00 0.00 C ATOM 223 C CYS A 16 6.857 -4.937 0.404 1.00 0.00 C ATOM 224 O CYS A 16 6.856 -4.136 -0.532 1.00 0.00 O ATOM 225 CB CYS A 16 4.406 -5.185 -0.042 1.00 0.00 C ATOM 226 SG CYS A 16 3.149 -6.470 -0.226 1.00 0.00 S ATOM 0 H CYS A 16 5.106 -4.127 2.363 1.00 0.00 H new ATOM 0 HA CYS A 16 5.673 -6.643 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.930 -4.277 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.818 -4.952 -1.024 1.00 0.00 H new ATOM 0 HG CYS A 16 3.640 -7.463 -0.907 1.00 0.00 H new ATOM 232 N PRO A 17 7.992 -5.302 1.024 1.00 0.00 N ATOM 233 CA PRO A 17 9.306 -4.772 0.646 1.00 0.00 C ATOM 234 C PRO A 17 9.867 -5.415 -0.621 1.00 0.00 C ATOM 235 O PRO A 17 10.920 -5.008 -1.114 1.00 0.00 O ATOM 236 CB PRO A 17 10.177 -5.125 1.850 1.00 0.00 C ATOM 237 CG PRO A 17 9.566 -6.368 2.398 1.00 0.00 C ATOM 238 CD PRO A 17 8.085 -6.250 2.152 1.00 0.00 C ATOM 0 HA PRO A 17 9.262 -3.707 0.418 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.214 -5.288 1.556 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.177 -4.323 2.589 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.973 -7.252 1.907 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.777 -6.469 3.463 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.643 -7.214 1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.561 -5.877 3.032 1.00 0.00 H new ATOM 246 N ASN A 18 9.167 -6.418 -1.146 1.00 0.00 N ATOM 247 CA ASN A 18 9.614 -7.104 -2.353 1.00 0.00 C ATOM 248 C ASN A 18 8.457 -7.344 -3.320 1.00 0.00 C ATOM 249 O ASN A 18 8.553 -8.181 -4.217 1.00 0.00 O ATOM 250 CB ASN A 18 10.273 -8.436 -1.986 1.00 0.00 C ATOM 251 CG ASN A 18 11.351 -8.277 -0.932 1.00 0.00 C ATOM 252 OD1 ASN A 18 12.477 -7.878 -1.233 1.00 0.00 O ATOM 253 ND2 ASN A 18 11.011 -8.585 0.314 1.00 0.00 N ATOM 0 H ASN A 18 8.293 -6.771 -0.756 1.00 0.00 H new ATOM 0 HA ASN A 18 10.342 -6.464 -2.852 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.512 -9.126 -1.622 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.707 -8.882 -2.881 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.694 -8.495 1.066 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.067 -8.912 0.519 1.00 0.00 H new ATOM 260 N CYS A 19 7.369 -6.599 -3.142 1.00 0.00 N ATOM 261 CA CYS A 19 6.202 -6.737 -4.006 1.00 0.00 C ATOM 262 C CYS A 19 5.935 -5.453 -4.786 1.00 0.00 C ATOM 263 O CYS A 19 5.287 -5.477 -5.833 1.00 0.00 O ATOM 264 CB CYS A 19 4.970 -7.111 -3.180 1.00 0.00 C ATOM 265 SG CYS A 19 5.044 -8.764 -2.452 1.00 0.00 S ATOM 0 H CYS A 19 7.272 -5.896 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 19 6.410 -7.533 -4.721 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.845 -6.379 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.086 -7.044 -3.815 1.00 0.00 H new ATOM 0 HG CYS A 19 3.884 -9.071 -1.953 1.00 0.00 H new ATOM 271 N ILE A 20 6.437 -4.333 -4.275 1.00 0.00 N ATOM 272 CA ILE A 20 6.248 -3.045 -4.927 1.00 0.00 C ATOM 273 C ILE A 20 6.651 -3.107 -6.395 1.00 0.00 C ATOM 274 O ILE A 20 6.045 -2.453 -7.243 1.00 0.00 O ATOM 275 CB ILE A 20 7.062 -1.940 -4.230 1.00 0.00 C ATOM 276 CG1 ILE A 20 6.803 -0.588 -4.897 1.00 0.00 C ATOM 277 CG2 ILE A 20 8.543 -2.279 -4.264 1.00 0.00 C ATOM 278 CD1 ILE A 20 6.915 0.587 -3.950 1.00 0.00 C ATOM 0 H ILE A 20 6.978 -4.293 -3.411 1.00 0.00 H new ATOM 0 HA ILE A 20 5.187 -2.807 -4.855 1.00 0.00 H new ATOM 0 HB ILE A 20 6.746 -1.875 -3.189 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.512 -0.454 -5.714 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.806 -0.595 -5.338 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.108 -1.490 -3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.712 -3.225 -3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.873 -2.366 -5.299 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.719 1.512 -4.493 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.187 0.477 -3.146 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.920 0.620 -3.528 1.00 0.00 H new ATOM 290 N GLU A 21 7.679 -3.894 -6.690 1.00 0.00 N ATOM 291 CA GLU A 21 8.154 -4.045 -8.059 1.00 0.00 C ATOM 292 C GLU A 21 7.018 -4.480 -8.976 1.00 0.00 C ATOM 293 O GLU A 21 6.840 -3.934 -10.064 1.00 0.00 O ATOM 294 CB GLU A 21 9.286 -5.071 -8.118 1.00 0.00 C ATOM 295 CG GLU A 21 10.463 -4.734 -7.216 1.00 0.00 C ATOM 296 CD GLU A 21 11.789 -4.769 -7.950 1.00 0.00 C ATOM 297 OE1 GLU A 21 11.791 -4.569 -9.183 1.00 0.00 O ATOM 298 OE2 GLU A 21 12.827 -4.993 -7.291 1.00 0.00 O ATOM 0 H GLU A 21 8.199 -4.437 -6.000 1.00 0.00 H new ATOM 0 HA GLU A 21 8.529 -3.079 -8.398 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.893 -6.049 -7.838 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.639 -5.151 -9.146 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.315 -3.743 -6.787 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.493 -5.439 -6.385 1.00 0.00 H new ATOM 305 N TYR A 22 6.252 -5.468 -8.525 1.00 0.00 N ATOM 306 CA TYR A 22 5.127 -5.976 -9.298 1.00 0.00 C ATOM 307 C TYR A 22 3.947 -5.015 -9.227 1.00 0.00 C ATOM 308 O TYR A 22 3.173 -4.894 -10.178 1.00 0.00 O ATOM 309 CB TYR A 22 4.716 -7.356 -8.786 1.00 0.00 C ATOM 310 CG TYR A 22 5.887 -8.213 -8.365 1.00 0.00 C ATOM 311 CD1 TYR A 22 6.773 -8.723 -9.306 1.00 0.00 C ATOM 312 CD2 TYR A 22 6.116 -8.498 -7.026 1.00 0.00 C ATOM 313 CE1 TYR A 22 7.849 -9.501 -8.923 1.00 0.00 C ATOM 314 CE2 TYR A 22 7.189 -9.275 -6.635 1.00 0.00 C ATOM 315 CZ TYR A 22 8.053 -9.774 -7.587 1.00 0.00 C ATOM 316 OH TYR A 22 9.122 -10.549 -7.202 1.00 0.00 O ATOM 0 H TYR A 22 6.391 -5.932 -7.627 1.00 0.00 H new ATOM 0 HA TYR A 22 5.436 -6.063 -10.339 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.041 -7.235 -7.939 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.158 -7.874 -9.566 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.618 -8.508 -10.353 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.444 -8.106 -6.277 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.527 -9.893 -9.667 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.350 -9.491 -5.589 1.00 0.00 H new ATOM 0 HH TYR A 22 9.122 -10.645 -6.227 1.00 0.00 H new ATOM 326 N PHE A 23 3.820 -4.325 -8.098 1.00 0.00 N ATOM 327 CA PHE A 23 2.749 -3.355 -7.916 1.00 0.00 C ATOM 328 C PHE A 23 2.989 -2.133 -8.796 1.00 0.00 C ATOM 329 O PHE A 23 2.073 -1.637 -9.452 1.00 0.00 O ATOM 330 CB PHE A 23 2.654 -2.932 -6.449 1.00 0.00 C ATOM 331 CG PHE A 23 1.767 -3.820 -5.624 1.00 0.00 C ATOM 332 CD1 PHE A 23 0.395 -3.623 -5.602 1.00 0.00 C ATOM 333 CD2 PHE A 23 2.305 -4.849 -4.869 1.00 0.00 C ATOM 334 CE1 PHE A 23 -0.424 -4.438 -4.842 1.00 0.00 C ATOM 335 CE2 PHE A 23 1.492 -5.667 -4.107 1.00 0.00 C ATOM 336 CZ PHE A 23 0.126 -5.461 -4.094 1.00 0.00 C ATOM 0 H PHE A 23 4.445 -4.420 -7.297 1.00 0.00 H new ATOM 0 HA PHE A 23 1.808 -3.822 -8.207 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.654 -2.927 -6.015 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.280 -1.910 -6.398 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.039 -2.824 -6.185 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.372 -5.014 -4.876 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.492 -4.275 -4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.924 -6.466 -3.523 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.511 -6.099 -3.500 1.00 0.00 H new ATOM 346 N THR A 24 4.234 -1.665 -8.818 1.00 0.00 N ATOM 347 CA THR A 24 4.601 -0.512 -9.632 1.00 0.00 C ATOM 348 C THR A 24 4.392 -0.807 -11.113 1.00 0.00 C ATOM 349 O THR A 24 4.125 0.095 -11.905 1.00 0.00 O ATOM 350 CB THR A 24 6.059 -0.128 -9.379 1.00 0.00 C ATOM 351 OG1 THR A 24 6.912 -1.241 -9.578 1.00 0.00 O ATOM 352 CG2 THR A 24 6.303 0.396 -7.982 1.00 0.00 C ATOM 0 H THR A 24 5.004 -2.066 -8.282 1.00 0.00 H new ATOM 0 HA THR A 24 3.958 0.322 -9.350 1.00 0.00 H new ATOM 0 HB THR A 24 6.278 0.668 -10.091 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.872 -1.828 -8.794 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.357 0.650 -7.868 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.695 1.285 -7.816 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.033 -0.369 -7.254 1.00 0.00 H new ATOM 360 N SER A 25 4.515 -2.080 -11.479 1.00 0.00 N ATOM 361 CA SER A 25 4.339 -2.496 -12.865 1.00 0.00 C ATOM 362 C SER A 25 3.028 -1.965 -13.433 1.00 0.00 C ATOM 363 O SER A 25 2.887 -1.798 -14.644 1.00 0.00 O ATOM 364 CB SER A 25 4.371 -4.023 -12.967 1.00 0.00 C ATOM 365 OG SER A 25 4.642 -4.440 -14.293 1.00 0.00 O ATOM 0 H SER A 25 4.736 -2.840 -10.835 1.00 0.00 H new ATOM 0 HA SER A 25 5.160 -2.080 -13.449 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.132 -4.420 -12.295 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.414 -4.432 -12.642 1.00 0.00 H new ATOM 0 HG SER A 25 4.659 -5.419 -14.331 1.00 0.00 H new ATOM 371 N GLN A 26 2.069 -1.703 -12.550 1.00 0.00 N ATOM 372 CA GLN A 26 0.767 -1.189 -12.964 1.00 0.00 C ATOM 373 C GLN A 26 0.688 0.318 -12.748 1.00 0.00 C ATOM 374 O GLN A 26 0.347 1.070 -13.660 1.00 0.00 O ATOM 375 CB GLN A 26 -0.361 -1.881 -12.190 1.00 0.00 C ATOM 376 CG GLN A 26 -0.031 -3.298 -11.747 1.00 0.00 C ATOM 377 CD GLN A 26 0.040 -4.273 -12.906 1.00 0.00 C ATOM 378 OE1 GLN A 26 -0.433 -3.985 -14.004 1.00 0.00 O ATOM 379 NE2 GLN A 26 0.634 -5.436 -12.664 1.00 0.00 N ATOM 0 H GLN A 26 2.169 -1.838 -11.544 1.00 0.00 H new ATOM 0 HA GLN A 26 0.648 -1.400 -14.027 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.603 -1.284 -11.311 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.254 -1.906 -12.815 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.923 -3.296 -11.220 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.786 -3.638 -11.038 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.012 -5.632 -11.737 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.712 -6.133 -13.405 1.00 0.00 H new ATOM 388 N GLY A 27 1.007 0.750 -11.534 1.00 0.00 N ATOM 389 CA GLY A 27 0.965 2.164 -11.212 1.00 0.00 C ATOM 390 C GLY A 27 0.802 2.411 -9.726 1.00 0.00 C ATOM 391 O GLY A 27 0.017 3.265 -9.315 1.00 0.00 O ATOM 0 H GLY A 27 1.295 0.145 -10.765 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.882 2.641 -11.559 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.140 2.632 -11.749 1.00 0.00 H new ATOM 395 N LEU A 28 1.552 1.667 -8.919 1.00 0.00 N ATOM 396 CA LEU A 28 1.481 1.805 -7.470 1.00 0.00 C ATOM 397 C LEU A 28 2.628 2.659 -6.944 1.00 0.00 C ATOM 398 O LEU A 28 3.167 2.398 -5.868 1.00 0.00 O ATOM 399 CB LEU A 28 1.502 0.428 -6.803 1.00 0.00 C ATOM 400 CG LEU A 28 0.272 0.108 -5.953 1.00 0.00 C ATOM 401 CD1 LEU A 28 0.269 0.947 -4.682 1.00 0.00 C ATOM 402 CD2 LEU A 28 -1.001 0.341 -6.750 1.00 0.00 C ATOM 0 H LEU A 28 2.215 0.963 -9.244 1.00 0.00 H new ATOM 0 HA LEU A 28 0.544 2.304 -7.225 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.599 -0.333 -7.577 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.389 0.358 -6.174 1.00 0.00 H new ATOM 0 HG LEU A 28 0.312 -0.944 -5.670 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.613 0.706 -4.089 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.166 0.731 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.252 2.005 -4.944 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.866 0.108 -6.130 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.049 1.384 -7.063 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.002 -0.302 -7.630 1.00 0.00 H new ATOM 414 N GLN A 29 2.986 3.688 -7.702 1.00 0.00 N ATOM 415 CA GLN A 29 4.043 4.610 -7.294 1.00 0.00 C ATOM 416 C GLN A 29 3.427 5.874 -6.704 1.00 0.00 C ATOM 417 O GLN A 29 4.010 6.515 -5.829 1.00 0.00 O ATOM 418 CB GLN A 29 4.965 4.968 -8.471 1.00 0.00 C ATOM 419 CG GLN A 29 4.413 4.607 -9.843 1.00 0.00 C ATOM 420 CD GLN A 29 5.483 4.601 -10.919 1.00 0.00 C ATOM 421 OE1 GLN A 29 5.890 3.544 -11.399 1.00 0.00 O ATOM 422 NE2 GLN A 29 5.944 5.786 -11.301 1.00 0.00 N ATOM 0 H GLN A 29 2.561 3.907 -8.603 1.00 0.00 H new ATOM 0 HA GLN A 29 4.651 4.114 -6.537 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.166 6.039 -8.445 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.920 4.461 -8.334 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.945 3.624 -9.795 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.633 5.318 -10.115 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.577 6.637 -10.875 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.665 5.845 -12.020 1.00 0.00 H new ATOM 431 N SER A 30 2.229 6.205 -7.174 1.00 0.00 N ATOM 432 CA SER A 30 1.492 7.355 -6.669 1.00 0.00 C ATOM 433 C SER A 30 0.291 6.885 -5.862 1.00 0.00 C ATOM 434 O SER A 30 -0.662 6.345 -6.417 1.00 0.00 O ATOM 435 CB SER A 30 1.032 8.246 -7.825 1.00 0.00 C ATOM 436 OG SER A 30 1.634 7.850 -9.046 1.00 0.00 O ATOM 0 H SER A 30 1.746 5.688 -7.909 1.00 0.00 H new ATOM 0 HA SER A 30 2.150 7.937 -6.024 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.053 8.195 -7.918 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.285 9.284 -7.611 1.00 0.00 H new ATOM 0 HG SER A 30 1.322 8.434 -9.769 1.00 0.00 H new ATOM 442 N ILE A 31 0.354 7.066 -4.544 1.00 0.00 N ATOM 443 CA ILE A 31 -0.719 6.618 -3.661 1.00 0.00 C ATOM 444 C ILE A 31 -2.097 6.967 -4.229 1.00 0.00 C ATOM 445 O ILE A 31 -3.079 6.266 -3.984 1.00 0.00 O ATOM 446 CB ILE A 31 -0.575 7.204 -2.238 1.00 0.00 C ATOM 447 CG1 ILE A 31 -1.425 6.399 -1.254 1.00 0.00 C ATOM 448 CG2 ILE A 31 -0.967 8.674 -2.208 1.00 0.00 C ATOM 449 CD1 ILE A 31 -0.617 5.738 -0.159 1.00 0.00 C ATOM 0 H ILE A 31 1.134 7.518 -4.066 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.633 5.533 -3.596 1.00 0.00 H new ATOM 0 HB ILE A 31 0.471 7.134 -1.941 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.165 7.059 -0.801 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.974 5.633 -1.802 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.856 9.060 -1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.322 9.236 -2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.004 8.780 -2.525 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.284 5.185 0.502 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.105 5.053 -0.603 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.089 6.500 0.414 1.00 0.00 H new ATOM 461 N TYR A 32 -2.158 8.052 -4.991 1.00 0.00 N ATOM 462 CA TYR A 32 -3.407 8.475 -5.608 1.00 0.00 C ATOM 463 C TYR A 32 -3.988 7.354 -6.466 1.00 0.00 C ATOM 464 O TYR A 32 -5.191 7.321 -6.727 1.00 0.00 O ATOM 465 CB TYR A 32 -3.182 9.725 -6.460 1.00 0.00 C ATOM 466 CG TYR A 32 -3.200 11.011 -5.664 1.00 0.00 C ATOM 467 CD1 TYR A 32 -2.303 11.217 -4.624 1.00 0.00 C ATOM 468 CD2 TYR A 32 -4.113 12.017 -5.952 1.00 0.00 C ATOM 469 CE1 TYR A 32 -2.316 12.391 -3.893 1.00 0.00 C ATOM 470 CE2 TYR A 32 -4.132 13.193 -5.227 1.00 0.00 C ATOM 471 CZ TYR A 32 -3.232 13.375 -4.198 1.00 0.00 C ATOM 472 OH TYR A 32 -3.248 14.544 -3.473 1.00 0.00 O ATOM 0 H TYR A 32 -1.359 8.653 -5.196 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.118 8.711 -4.816 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.224 9.638 -6.972 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.952 9.773 -7.230 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.584 10.448 -4.382 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.820 11.878 -6.756 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.612 12.536 -3.087 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.848 13.966 -5.465 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.953 15.132 -3.816 1.00 0.00 H new ATOM 482 N HIS A 33 -3.128 6.431 -6.892 1.00 0.00 N ATOM 483 CA HIS A 33 -3.559 5.306 -7.713 1.00 0.00 C ATOM 484 C HIS A 33 -4.100 4.168 -6.850 1.00 0.00 C ATOM 485 O HIS A 33 -4.835 3.306 -7.335 1.00 0.00 O ATOM 486 CB HIS A 33 -2.396 4.799 -8.568 1.00 0.00 C ATOM 487 CG HIS A 33 -2.366 5.383 -9.947 1.00 0.00 C ATOM 488 ND1 HIS A 33 -1.950 4.674 -11.055 1.00 0.00 N ATOM 489 CD2 HIS A 33 -2.705 6.614 -10.396 1.00 0.00 C ATOM 490 CE1 HIS A 33 -2.033 5.445 -12.125 1.00 0.00 C ATOM 491 NE2 HIS A 33 -2.489 6.625 -11.752 1.00 0.00 N ATOM 0 H HIS A 33 -2.130 6.442 -6.681 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.361 5.654 -8.364 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.458 5.031 -8.064 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.458 3.713 -8.644 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.076 7.434 -9.799 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.772 5.158 -13.133 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.655 7.418 -12.371 1.00 0.00 H new ATOM 500 N LEU A 34 -3.727 4.161 -5.573 1.00 0.00 N ATOM 501 CA LEU A 34 -4.180 3.125 -4.652 1.00 0.00 C ATOM 502 C LEU A 34 -5.138 3.687 -3.606 1.00 0.00 C ATOM 503 O LEU A 34 -5.414 3.042 -2.595 1.00 0.00 O ATOM 504 CB LEU A 34 -2.984 2.478 -3.958 1.00 0.00 C ATOM 505 CG LEU A 34 -1.798 3.409 -3.700 1.00 0.00 C ATOM 506 CD1 LEU A 34 -0.939 2.874 -2.566 1.00 0.00 C ATOM 507 CD2 LEU A 34 -0.968 3.576 -4.964 1.00 0.00 C ATOM 0 H LEU A 34 -3.114 4.860 -5.154 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.714 2.375 -5.235 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.316 2.067 -3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.642 1.640 -4.565 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.183 4.386 -3.409 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.100 3.548 -2.396 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.538 2.804 -1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.562 1.886 -2.830 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.128 4.241 -4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.592 2.604 -5.284 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.588 4.002 -5.753 1.00 0.00 H new ATOM 519 N GLN A 35 -5.644 4.887 -3.854 1.00 0.00 N ATOM 520 CA GLN A 35 -6.573 5.528 -2.933 1.00 0.00 C ATOM 521 C GLN A 35 -7.902 4.780 -2.880 1.00 0.00 C ATOM 522 O GLN A 35 -8.664 4.919 -1.922 1.00 0.00 O ATOM 523 CB GLN A 35 -6.810 6.980 -3.348 1.00 0.00 C ATOM 524 CG GLN A 35 -7.557 7.793 -2.304 1.00 0.00 C ATOM 525 CD GLN A 35 -6.756 8.980 -1.806 1.00 0.00 C ATOM 526 OE1 GLN A 35 -6.626 9.990 -2.498 1.00 0.00 O ATOM 527 NE2 GLN A 35 -6.214 8.863 -0.600 1.00 0.00 N ATOM 0 H GLN A 35 -5.427 5.437 -4.685 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.128 5.505 -1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -5.849 7.454 -3.548 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.373 6.996 -4.281 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.497 8.146 -2.728 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.809 7.150 -1.461 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.348 8.007 -0.062 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -5.664 9.629 -0.212 1.00 0.00 H new ATOM 536 N ASN A 36 -8.179 3.988 -3.911 1.00 0.00 N ATOM 537 CA ASN A 36 -9.422 3.230 -3.979 1.00 0.00 C ATOM 538 C ASN A 36 -9.161 1.782 -4.382 1.00 0.00 C ATOM 539 O ASN A 36 -10.039 1.112 -4.927 1.00 0.00 O ATOM 540 CB ASN A 36 -10.381 3.880 -4.975 1.00 0.00 C ATOM 541 CG ASN A 36 -11.251 4.938 -4.332 1.00 0.00 C ATOM 542 OD1 ASN A 36 -12.215 4.627 -3.632 1.00 0.00 O ATOM 543 ND2 ASN A 36 -10.911 6.199 -4.565 1.00 0.00 N ATOM 0 H ASN A 36 -7.559 3.855 -4.710 1.00 0.00 H new ATOM 0 HA ASN A 36 -9.874 3.234 -2.987 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.808 4.329 -5.787 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.015 3.112 -5.419 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.457 6.958 -4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.104 6.409 -5.152 1.00 0.00 H new ATOM 550 N LEU A 37 -7.948 1.307 -4.121 1.00 0.00 N ATOM 551 CA LEU A 37 -7.578 -0.060 -4.453 1.00 0.00 C ATOM 552 C LEU A 37 -7.989 -1.018 -3.341 1.00 0.00 C ATOM 553 O LEU A 37 -7.552 -0.883 -2.200 1.00 0.00 O ATOM 554 CB LEU A 37 -6.072 -0.156 -4.699 1.00 0.00 C ATOM 555 CG LEU A 37 -5.670 -0.515 -6.128 1.00 0.00 C ATOM 556 CD1 LEU A 37 -4.314 0.086 -6.466 1.00 0.00 C ATOM 557 CD2 LEU A 37 -5.650 -2.024 -6.311 1.00 0.00 C ATOM 0 H LEU A 37 -7.206 1.850 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.105 -0.344 -5.364 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.616 0.799 -4.439 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.656 -0.903 -4.023 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.409 -0.097 -6.812 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.043 -0.180 -7.488 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.364 1.171 -6.374 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.562 -0.302 -5.779 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.362 -2.263 -7.335 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.932 -2.465 -5.620 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.642 -2.428 -6.110 1.00 0.00 H new ATOM 569 N THR A 38 -8.817 -1.991 -3.691 1.00 0.00 N ATOM 570 CA THR A 38 -9.305 -2.979 -2.732 1.00 0.00 C ATOM 571 C THR A 38 -8.520 -4.274 -2.834 1.00 0.00 C ATOM 572 O THR A 38 -7.688 -4.446 -3.725 1.00 0.00 O ATOM 573 CB THR A 38 -10.781 -3.285 -3.001 1.00 0.00 C ATOM 574 OG1 THR A 38 -11.350 -2.302 -3.850 1.00 0.00 O ATOM 575 CG2 THR A 38 -11.626 -3.360 -1.752 1.00 0.00 C ATOM 0 H THR A 38 -9.169 -2.120 -4.640 1.00 0.00 H new ATOM 0 HA THR A 38 -9.180 -2.561 -1.733 1.00 0.00 H new ATOM 0 HB THR A 38 -10.785 -4.268 -3.472 1.00 0.00 H new ATOM 0 HG1 THR A 38 -12.293 -2.515 -4.012 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.658 -3.580 -2.024 1.00 0.00 H new ATOM 0 HG22 THR A 38 -11.246 -4.148 -1.102 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.585 -2.406 -1.227 1.00 0.00 H new ATOM 583 N ILE A 39 -8.834 -5.201 -1.940 1.00 0.00 N ATOM 584 CA ILE A 39 -8.217 -6.512 -1.952 1.00 0.00 C ATOM 585 C ILE A 39 -8.609 -7.249 -3.223 1.00 0.00 C ATOM 586 O ILE A 39 -7.831 -8.020 -3.783 1.00 0.00 O ATOM 587 CB ILE A 39 -8.633 -7.334 -0.718 1.00 0.00 C ATOM 588 CG1 ILE A 39 -7.763 -8.583 -0.595 1.00 0.00 C ATOM 589 CG2 ILE A 39 -10.107 -7.703 -0.780 1.00 0.00 C ATOM 590 CD1 ILE A 39 -6.417 -8.309 0.034 1.00 0.00 C ATOM 0 H ILE A 39 -9.517 -5.064 -1.195 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.135 -6.383 -1.922 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.482 -6.720 0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.290 -9.328 0.000 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -7.614 -9.013 -1.585 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -10.374 -8.283 0.103 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.708 -6.795 -0.813 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.296 -8.296 -1.675 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.847 -9.236 0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.872 -7.586 -0.573 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.559 -7.906 1.037 1.00 0.00 H new ATOM 602 N GLU A 40 -9.818 -6.962 -3.689 1.00 0.00 N ATOM 603 CA GLU A 40 -10.325 -7.549 -4.919 1.00 0.00 C ATOM 604 C GLU A 40 -9.386 -7.238 -6.078 1.00 0.00 C ATOM 605 O GLU A 40 -9.049 -8.115 -6.874 1.00 0.00 O ATOM 606 CB GLU A 40 -11.726 -7.017 -5.225 1.00 0.00 C ATOM 607 CG GLU A 40 -12.733 -7.280 -4.117 1.00 0.00 C ATOM 608 CD GLU A 40 -13.334 -8.670 -4.191 1.00 0.00 C ATOM 609 OE1 GLU A 40 -14.348 -8.841 -4.899 1.00 0.00 O ATOM 610 OE2 GLU A 40 -12.791 -9.587 -3.539 1.00 0.00 O ATOM 0 H GLU A 40 -10.467 -6.323 -3.230 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.380 -8.630 -4.789 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.667 -5.943 -5.403 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.086 -7.474 -6.147 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.246 -7.150 -3.151 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.531 -6.540 -4.174 1.00 0.00 H new ATOM 617 N ASP A 41 -8.955 -5.982 -6.154 1.00 0.00 N ATOM 618 CA ASP A 41 -8.040 -5.545 -7.200 1.00 0.00 C ATOM 619 C ASP A 41 -6.596 -5.865 -6.825 1.00 0.00 C ATOM 620 O ASP A 41 -5.765 -6.138 -7.691 1.00 0.00 O ATOM 621 CB ASP A 41 -8.193 -4.042 -7.443 1.00 0.00 C ATOM 622 CG ASP A 41 -8.939 -3.735 -8.727 1.00 0.00 C ATOM 623 OD1 ASP A 41 -9.687 -4.614 -9.204 1.00 0.00 O ATOM 624 OD2 ASP A 41 -8.774 -2.616 -9.257 1.00 0.00 O ATOM 0 H ASP A 41 -9.227 -5.248 -5.500 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.288 -6.082 -8.115 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.723 -3.593 -6.603 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.206 -3.581 -7.481 1.00 0.00 H new ATOM 629 N LEU A 42 -6.303 -5.826 -5.528 1.00 0.00 N ATOM 630 CA LEU A 42 -4.963 -6.122 -5.038 1.00 0.00 C ATOM 631 C LEU A 42 -4.488 -7.468 -5.573 1.00 0.00 C ATOM 632 O LEU A 42 -3.528 -7.540 -6.339 1.00 0.00 O ATOM 633 CB LEU A 42 -4.939 -6.138 -3.501 1.00 0.00 C ATOM 634 CG LEU A 42 -5.144 -4.787 -2.779 1.00 0.00 C ATOM 635 CD1 LEU A 42 -4.084 -4.605 -1.709 1.00 0.00 C ATOM 636 CD2 LEU A 42 -5.132 -3.601 -3.740 1.00 0.00 C ATOM 0 H LEU A 42 -6.977 -5.592 -4.799 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.292 -5.340 -5.392 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.712 -6.825 -3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.982 -6.550 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.132 -4.814 -2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.236 -3.650 -1.205 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.157 -5.414 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.096 -4.619 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.280 -2.678 -3.180 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.174 -3.562 -4.258 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.934 -3.716 -4.469 1.00 0.00 H new ATOM 648 N GLY A 43 -5.176 -8.530 -5.170 1.00 0.00 N ATOM 649 CA GLY A 43 -4.825 -9.858 -5.634 1.00 0.00 C ATOM 650 C GLY A 43 -4.879 -9.964 -7.145 1.00 0.00 C ATOM 651 O GLY A 43 -4.228 -10.825 -7.737 1.00 0.00 O ATOM 0 H GLY A 43 -5.970 -8.495 -4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.822 -10.110 -5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.506 -10.587 -5.195 1.00 0.00 H new ATOM 655 N ALA A 44 -5.654 -9.082 -7.769 1.00 0.00 N ATOM 656 CA ALA A 44 -5.781 -9.067 -9.222 1.00 0.00 C ATOM 657 C ALA A 44 -4.409 -8.968 -9.877 1.00 0.00 C ATOM 658 O ALA A 44 -4.149 -9.598 -10.901 1.00 0.00 O ATOM 659 CB ALA A 44 -6.669 -7.914 -9.668 1.00 0.00 C ATOM 0 H ALA A 44 -6.204 -8.368 -7.291 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.246 -10.001 -9.536 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.752 -7.918 -10.755 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.660 -8.026 -9.228 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.232 -6.971 -9.341 1.00 0.00 H new ATOM 665 N LEU A 45 -3.526 -8.194 -9.255 1.00 0.00 N ATOM 666 CA LEU A 45 -2.171 -8.011 -9.753 1.00 0.00 C ATOM 667 C LEU A 45 -1.414 -9.336 -9.837 1.00 0.00 C ATOM 668 O LEU A 45 -0.386 -9.427 -10.506 1.00 0.00 O ATOM 669 CB LEU A 45 -1.430 -7.046 -8.833 1.00 0.00 C ATOM 670 CG LEU A 45 -1.792 -5.578 -9.026 1.00 0.00 C ATOM 671 CD1 LEU A 45 -3.291 -5.374 -8.877 1.00 0.00 C ATOM 672 CD2 LEU A 45 -1.035 -4.715 -8.032 1.00 0.00 C ATOM 0 H LEU A 45 -3.729 -7.680 -8.398 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.228 -7.603 -10.762 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.633 -7.323 -7.799 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.358 -7.166 -8.991 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.505 -5.279 -10.034 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.531 -4.320 -9.018 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.815 -5.969 -9.625 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.604 -5.687 -7.881 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.303 -3.669 -8.181 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.295 -5.016 -7.017 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.037 -4.840 -8.184 1.00 0.00 H new ATOM 684 N LYS A 46 -1.937 -10.366 -9.172 1.00 0.00 N ATOM 685 CA LYS A 46 -1.300 -11.686 -9.158 1.00 0.00 C ATOM 686 C LYS A 46 -0.132 -11.718 -8.182 1.00 0.00 C ATOM 687 O LYS A 46 0.722 -12.603 -8.243 1.00 0.00 O ATOM 688 CB LYS A 46 -0.823 -12.079 -10.557 1.00 0.00 C ATOM 689 CG LYS A 46 -1.732 -11.580 -11.663 1.00 0.00 C ATOM 690 CD LYS A 46 -2.218 -12.719 -12.546 1.00 0.00 C ATOM 691 CE LYS A 46 -1.059 -13.547 -13.077 1.00 0.00 C ATOM 692 NZ LYS A 46 -1.476 -14.429 -14.202 1.00 0.00 N ATOM 0 H LYS A 46 -2.802 -10.313 -8.634 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.047 -12.408 -8.830 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.181 -11.684 -10.715 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.752 -13.165 -10.617 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.589 -11.066 -11.227 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.198 -10.850 -12.271 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.893 -13.359 -11.977 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.790 -12.315 -13.381 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.262 -12.883 -13.412 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.649 -14.156 -12.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.657 -14.977 -14.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.218 -15.080 -13.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.844 -13.847 -14.981 1.00 0.00 H new ATOM 706 N ILE A 47 -0.108 -10.751 -7.275 1.00 0.00 N ATOM 707 CA ILE A 47 0.935 -10.673 -6.260 1.00 0.00 C ATOM 708 C ILE A 47 0.630 -11.631 -5.115 1.00 0.00 C ATOM 709 O ILE A 47 -0.523 -11.762 -4.703 1.00 0.00 O ATOM 710 CB ILE A 47 1.069 -9.240 -5.699 1.00 0.00 C ATOM 711 CG1 ILE A 47 0.878 -8.209 -6.811 1.00 0.00 C ATOM 712 CG2 ILE A 47 2.421 -9.049 -5.032 1.00 0.00 C ATOM 713 CD1 ILE A 47 1.824 -8.395 -7.977 1.00 0.00 C ATOM 0 H ILE A 47 -0.802 -10.006 -7.221 1.00 0.00 H new ATOM 0 HA ILE A 47 1.876 -10.952 -6.735 1.00 0.00 H new ATOM 0 HB ILE A 47 0.290 -9.094 -4.950 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.148 -8.264 -7.174 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.017 -7.210 -6.397 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.495 -8.033 -4.644 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.526 -9.759 -4.212 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.213 -9.217 -5.761 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.631 -7.629 -8.728 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.853 -8.310 -7.628 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.670 -9.380 -8.417 1.00 0.00 H new ATOM 725 N PRO A 48 1.654 -12.333 -4.595 1.00 0.00 N ATOM 726 CA PRO A 48 1.497 -13.283 -3.496 1.00 0.00 C ATOM 727 C PRO A 48 0.463 -12.826 -2.472 1.00 0.00 C ATOM 728 O PRO A 48 0.375 -11.640 -2.150 1.00 0.00 O ATOM 729 CB PRO A 48 2.899 -13.342 -2.864 1.00 0.00 C ATOM 730 CG PRO A 48 3.787 -12.487 -3.723 1.00 0.00 C ATOM 731 CD PRO A 48 3.052 -12.250 -5.014 1.00 0.00 C ATOM 0 HA PRO A 48 1.136 -14.250 -3.846 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.879 -12.973 -1.838 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.265 -14.368 -2.827 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.010 -11.542 -3.227 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.740 -12.983 -3.907 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.290 -11.278 -5.445 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.297 -13.001 -5.765 1.00 0.00 H new ATOM 739 N GLU A 49 -0.330 -13.770 -1.975 1.00 0.00 N ATOM 740 CA GLU A 49 -1.380 -13.460 -1.013 1.00 0.00 C ATOM 741 C GLU A 49 -0.878 -13.575 0.422 1.00 0.00 C ATOM 742 O GLU A 49 -1.664 -13.774 1.348 1.00 0.00 O ATOM 743 CB GLU A 49 -2.574 -14.392 -1.221 1.00 0.00 C ATOM 744 CG GLU A 49 -2.279 -15.841 -0.873 1.00 0.00 C ATOM 745 CD GLU A 49 -1.878 -16.661 -2.083 1.00 0.00 C ATOM 746 OE1 GLU A 49 -2.764 -16.979 -2.905 1.00 0.00 O ATOM 747 OE2 GLU A 49 -0.678 -16.987 -2.209 1.00 0.00 O ATOM 0 H GLU A 49 -0.265 -14.757 -2.223 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.689 -12.428 -1.180 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -3.408 -14.043 -0.612 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.893 -14.334 -2.262 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.480 -15.878 -0.133 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.161 -16.287 -0.412 1.00 0.00 H new ATOM 754 N GLN A 50 0.432 -13.446 0.605 1.00 0.00 N ATOM 755 CA GLN A 50 1.025 -13.521 1.932 1.00 0.00 C ATOM 756 C GLN A 50 0.611 -12.321 2.774 1.00 0.00 C ATOM 757 O GLN A 50 0.479 -12.421 3.994 1.00 0.00 O ATOM 758 CB GLN A 50 2.551 -13.583 1.829 1.00 0.00 C ATOM 759 CG GLN A 50 3.058 -14.738 0.982 1.00 0.00 C ATOM 760 CD GLN A 50 4.462 -14.511 0.469 1.00 0.00 C ATOM 761 OE1 GLN A 50 4.835 -13.393 0.111 1.00 0.00 O ATOM 762 NE2 GLN A 50 5.252 -15.575 0.433 1.00 0.00 N ATOM 0 H GLN A 50 1.101 -13.289 -0.149 1.00 0.00 H new ATOM 0 HA GLN A 50 0.664 -14.428 2.416 1.00 0.00 H new ATOM 0 HB2 GLN A 50 2.916 -12.647 1.407 1.00 0.00 H new ATOM 0 HB3 GLN A 50 2.971 -13.667 2.831 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.035 -15.654 1.572 1.00 0.00 H new ATOM 0 HG3 GLN A 50 2.386 -14.886 0.137 1.00 0.00 H new ATOM 0 HE21 GLN A 50 4.900 -16.482 0.740 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.212 -15.487 0.099 1.00 0.00 H new ATOM 771 N TYR A 51 0.407 -11.185 2.114 1.00 0.00 N ATOM 772 CA TYR A 51 0.011 -9.961 2.804 1.00 0.00 C ATOM 773 C TYR A 51 -1.027 -9.191 1.994 1.00 0.00 C ATOM 774 O TYR A 51 -1.171 -7.978 2.149 1.00 0.00 O ATOM 775 CB TYR A 51 1.228 -9.058 3.071 1.00 0.00 C ATOM 776 CG TYR A 51 2.568 -9.760 2.974 1.00 0.00 C ATOM 777 CD1 TYR A 51 3.121 -10.399 4.076 1.00 0.00 C ATOM 778 CD2 TYR A 51 3.276 -9.782 1.779 1.00 0.00 C ATOM 779 CE1 TYR A 51 4.343 -11.040 3.990 1.00 0.00 C ATOM 780 CE2 TYR A 51 4.498 -10.419 1.684 1.00 0.00 C ATOM 781 CZ TYR A 51 5.027 -11.047 2.793 1.00 0.00 C ATOM 782 OH TYR A 51 6.245 -11.683 2.704 1.00 0.00 O ATOM 0 H TYR A 51 0.509 -11.086 1.104 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.428 -10.252 3.758 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.213 -8.231 2.361 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.131 -8.625 4.066 1.00 0.00 H new ATOM 0 HD1 TYR A 51 2.588 -10.395 5.015 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.864 -9.293 0.909 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.760 -11.533 4.856 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.036 -10.425 0.748 1.00 0.00 H new ATOM 0 HH TYR A 51 6.594 -11.596 1.792 1.00 0.00 H new ATOM 792 N ARG A 52 -1.748 -9.898 1.128 1.00 0.00 N ATOM 793 CA ARG A 52 -2.772 -9.269 0.300 1.00 0.00 C ATOM 794 C ARG A 52 -3.717 -8.429 1.153 1.00 0.00 C ATOM 795 O ARG A 52 -3.855 -7.221 0.946 1.00 0.00 O ATOM 796 CB ARG A 52 -3.560 -10.335 -0.463 1.00 0.00 C ATOM 797 CG ARG A 52 -3.784 -9.997 -1.929 1.00 0.00 C ATOM 798 CD ARG A 52 -3.946 -11.252 -2.771 1.00 0.00 C ATOM 799 NE ARG A 52 -5.342 -11.504 -3.115 1.00 0.00 N ATOM 800 CZ ARG A 52 -5.774 -12.636 -3.660 1.00 0.00 C ATOM 801 NH1 ARG A 52 -4.922 -13.618 -3.922 1.00 0.00 N ATOM 802 NH2 ARG A 52 -7.060 -12.789 -3.944 1.00 0.00 N ATOM 0 H ARG A 52 -1.643 -10.902 0.982 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.278 -8.611 -0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.029 -11.285 -0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.527 -10.475 0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.673 -9.374 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.942 -9.413 -2.302 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.360 -11.154 -3.685 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.547 -12.108 -2.227 1.00 0.00 H new ATOM 0 HE ARG A 52 -6.024 -10.770 -2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -3.932 -13.505 -3.705 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.257 -14.486 -4.340 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -7.719 -12.037 -3.744 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -7.390 -13.659 -4.362 1.00 0.00 H new ATOM 816 N MET A 53 -4.359 -9.074 2.123 1.00 0.00 N ATOM 817 CA MET A 53 -5.278 -8.383 3.017 1.00 0.00 C ATOM 818 C MET A 53 -4.595 -7.186 3.667 1.00 0.00 C ATOM 819 O MET A 53 -5.098 -6.064 3.609 1.00 0.00 O ATOM 820 CB MET A 53 -5.793 -9.341 4.093 1.00 0.00 C ATOM 821 CG MET A 53 -6.335 -10.647 3.534 1.00 0.00 C ATOM 822 SD MET A 53 -7.886 -11.142 4.309 1.00 0.00 S ATOM 823 CE MET A 53 -7.501 -12.826 4.786 1.00 0.00 C ATOM 0 H MET A 53 -4.259 -10.072 2.308 1.00 0.00 H new ATOM 0 HA MET A 53 -6.123 -8.024 2.430 1.00 0.00 H new ATOM 0 HB2 MET A 53 -4.984 -9.561 4.789 1.00 0.00 H new ATOM 0 HB3 MET A 53 -6.579 -8.845 4.663 1.00 0.00 H new ATOM 0 HG2 MET A 53 -6.487 -10.543 2.460 1.00 0.00 H new ATOM 0 HG3 MET A 53 -5.594 -11.434 3.676 1.00 0.00 H new ATOM 0 HE1 MET A 53 -8.365 -13.271 5.280 1.00 0.00 H new ATOM 0 HE2 MET A 53 -7.251 -13.408 3.899 1.00 0.00 H new ATOM 0 HE3 MET A 53 -6.652 -12.825 5.470 1.00 0.00 H new ATOM 833 N THR A 54 -3.431 -7.430 4.266 1.00 0.00 N ATOM 834 CA THR A 54 -2.667 -6.372 4.920 1.00 0.00 C ATOM 835 C THR A 54 -2.541 -5.151 4.015 1.00 0.00 C ATOM 836 O THR A 54 -2.712 -4.014 4.461 1.00 0.00 O ATOM 837 CB THR A 54 -1.275 -6.886 5.300 1.00 0.00 C ATOM 838 OG1 THR A 54 -1.369 -7.887 6.298 1.00 0.00 O ATOM 839 CG2 THR A 54 -0.350 -5.804 5.818 1.00 0.00 C ATOM 0 H THR A 54 -2.997 -8.352 4.311 1.00 0.00 H new ATOM 0 HA THR A 54 -3.200 -6.076 5.824 1.00 0.00 H new ATOM 0 HB THR A 54 -0.853 -7.283 4.377 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.471 -8.205 6.528 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.617 -6.241 6.067 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.217 -5.041 5.051 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.784 -5.350 6.709 1.00 0.00 H new ATOM 847 N ILE A 55 -2.247 -5.390 2.743 1.00 0.00 N ATOM 848 CA ILE A 55 -2.099 -4.306 1.782 1.00 0.00 C ATOM 849 C ILE A 55 -3.379 -3.479 1.693 1.00 0.00 C ATOM 850 O ILE A 55 -3.368 -2.277 1.961 1.00 0.00 O ATOM 851 CB ILE A 55 -1.729 -4.828 0.383 1.00 0.00 C ATOM 852 CG1 ILE A 55 -0.451 -5.665 0.450 1.00 0.00 C ATOM 853 CG2 ILE A 55 -1.553 -3.667 -0.583 1.00 0.00 C ATOM 854 CD1 ILE A 55 -0.429 -6.814 -0.535 1.00 0.00 C ATOM 0 H ILE A 55 -2.107 -6.323 2.354 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.285 -3.676 2.140 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.539 -5.461 0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.407 -5.019 0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.337 -6.060 1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.291 -4.051 -1.569 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.484 -3.104 -0.648 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.757 -3.013 -0.225 1.00 0.00 H new ATOM 0 HD11 ILE A 55 0.506 -7.364 -0.432 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -1.267 -7.482 -0.334 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -0.511 -6.425 -1.550 1.00 0.00 H new ATOM 866 N TRP A 56 -4.485 -4.128 1.334 1.00 0.00 N ATOM 867 CA TRP A 56 -5.763 -3.434 1.233 1.00 0.00 C ATOM 868 C TRP A 56 -6.066 -2.685 2.529 1.00 0.00 C ATOM 869 O TRP A 56 -6.267 -1.477 2.524 1.00 0.00 O ATOM 870 CB TRP A 56 -6.894 -4.414 0.917 1.00 0.00 C ATOM 871 CG TRP A 56 -8.256 -3.781 0.884 1.00 0.00 C ATOM 872 CD1 TRP A 56 -9.448 -4.423 1.055 1.00 0.00 C ATOM 873 CD2 TRP A 56 -8.584 -2.393 0.661 1.00 0.00 C ATOM 874 NE1 TRP A 56 -10.485 -3.532 0.954 1.00 0.00 N ATOM 875 CE2 TRP A 56 -9.985 -2.289 0.714 1.00 0.00 C ATOM 876 CE3 TRP A 56 -7.841 -1.232 0.422 1.00 0.00 C ATOM 877 CZ2 TRP A 56 -10.655 -1.083 0.548 1.00 0.00 C ATOM 878 CZ3 TRP A 56 -8.510 -0.032 0.257 1.00 0.00 C ATOM 879 CH2 TRP A 56 -9.905 0.033 0.316 1.00 0.00 C ATOM 0 H TRP A 56 -4.521 -5.123 1.111 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.693 -2.715 0.417 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -6.698 -4.881 -0.048 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -6.892 -5.209 1.663 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -9.559 -5.481 1.243 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -11.474 -3.764 1.044 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.763 -1.272 0.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -11.732 -1.031 0.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -7.944 0.871 0.079 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -10.398 0.984 0.175 1.00 0.00 H new ATOM 890 N ARG A 57 -6.058 -3.404 3.649 1.00 0.00 N ATOM 891 CA ARG A 57 -6.342 -2.800 4.952 1.00 0.00 C ATOM 892 C ARG A 57 -5.605 -1.474 5.129 1.00 0.00 C ATOM 893 O ARG A 57 -6.151 -0.517 5.678 1.00 0.00 O ATOM 894 CB ARG A 57 -5.957 -3.758 6.081 1.00 0.00 C ATOM 895 CG ARG A 57 -6.403 -5.191 5.846 1.00 0.00 C ATOM 896 CD ARG A 57 -7.234 -5.714 7.006 1.00 0.00 C ATOM 897 NE ARG A 57 -7.133 -7.164 7.140 1.00 0.00 N ATOM 898 CZ ARG A 57 -7.466 -7.827 8.243 1.00 0.00 C ATOM 899 NH1 ARG A 57 -7.921 -7.171 9.302 1.00 0.00 N ATOM 900 NH2 ARG A 57 -7.345 -9.146 8.288 1.00 0.00 N ATOM 0 H ARG A 57 -5.859 -4.404 3.682 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.413 -2.603 4.994 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -4.874 -3.740 6.207 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.393 -3.400 7.014 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.986 -5.245 4.926 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.529 -5.827 5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.904 -5.240 7.931 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.277 -5.435 6.859 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.788 -7.698 6.343 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.016 -6.156 9.271 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.176 -7.682 10.147 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.996 -9.654 7.475 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.601 -9.653 9.135 1.00 0.00 H new ATOM 914 N GLY A 58 -4.361 -1.428 4.670 1.00 0.00 N ATOM 915 CA GLY A 58 -3.578 -0.212 4.780 1.00 0.00 C ATOM 916 C GLY A 58 -3.992 0.828 3.760 1.00 0.00 C ATOM 917 O GLY A 58 -3.811 2.028 3.971 1.00 0.00 O ATOM 0 H GLY A 58 -3.881 -2.210 4.224 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.689 0.200 5.783 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.522 -0.448 4.648 1.00 0.00 H new ATOM 921 N LEU A 59 -4.563 0.362 2.656 1.00 0.00 N ATOM 922 CA LEU A 59 -5.019 1.243 1.590 1.00 0.00 C ATOM 923 C LEU A 59 -6.396 1.820 1.906 1.00 0.00 C ATOM 924 O LEU A 59 -6.697 2.960 1.553 1.00 0.00 O ATOM 925 CB LEU A 59 -5.066 0.479 0.266 1.00 0.00 C ATOM 926 CG LEU A 59 -4.046 0.924 -0.779 1.00 0.00 C ATOM 927 CD1 LEU A 59 -2.644 0.929 -0.193 1.00 0.00 C ATOM 928 CD2 LEU A 59 -4.116 0.017 -1.997 1.00 0.00 C ATOM 0 H LEU A 59 -4.722 -0.629 2.476 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.314 2.070 1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.913 -0.581 0.471 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.065 0.581 -0.158 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.286 1.941 -1.088 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.933 1.249 -0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.605 1.617 0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.387 -0.075 0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.384 0.343 -2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.899 -1.009 -1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.115 0.065 -2.430 1.00 0.00 H new ATOM 940 N GLN A 60 -7.237 1.019 2.556 1.00 0.00 N ATOM 941 CA GLN A 60 -8.576 1.463 2.922 1.00 0.00 C ATOM 942 C GLN A 60 -8.503 2.487 4.047 1.00 0.00 C ATOM 943 O GLN A 60 -9.366 3.357 4.170 1.00 0.00 O ATOM 944 CB GLN A 60 -9.442 0.271 3.345 1.00 0.00 C ATOM 945 CG GLN A 60 -9.092 -0.289 4.713 1.00 0.00 C ATOM 946 CD GLN A 60 -10.026 -1.403 5.142 1.00 0.00 C ATOM 947 OE1 GLN A 60 -10.620 -1.351 6.219 1.00 0.00 O ATOM 948 NE2 GLN A 60 -10.161 -2.420 4.298 1.00 0.00 N ATOM 0 H GLN A 60 -7.015 0.064 2.838 1.00 0.00 H new ATOM 0 HA GLN A 60 -9.034 1.931 2.051 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -10.488 0.576 3.345 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.341 -0.521 2.602 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.068 -0.664 4.697 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -9.127 0.513 5.450 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -9.649 -2.422 3.416 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -10.776 -3.199 4.532 1.00 0.00 H new ATOM 957 N ASP A 61 -7.452 2.387 4.854 1.00 0.00 N ATOM 958 CA ASP A 61 -7.240 3.319 5.952 1.00 0.00 C ATOM 959 C ASP A 61 -6.997 4.724 5.413 1.00 0.00 C ATOM 960 O ASP A 61 -7.304 5.716 6.075 1.00 0.00 O ATOM 961 CB ASP A 61 -6.054 2.867 6.805 1.00 0.00 C ATOM 962 CG ASP A 61 -6.429 2.673 8.260 1.00 0.00 C ATOM 963 OD1 ASP A 61 -7.343 1.867 8.535 1.00 0.00 O ATOM 964 OD2 ASP A 61 -5.812 3.328 9.126 1.00 0.00 O ATOM 0 H ASP A 61 -6.734 1.668 4.767 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.134 3.335 6.575 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.659 1.932 6.407 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.256 3.606 6.734 1.00 0.00 H new