USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 487 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 38 CYS SG : rot -134:sc= 0.00515 USER MOD Set 1.2: A 42 CYS SG : rot 70:sc= 0.607 USER MOD Set 1.3: A 69 CYS SG : rot 157:sc= -0.205 USER MOD Set 1.4: A 72 CYS SG : rot -150:sc= -0.799 USER MOD Single : A 11 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.03) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.639 X(o=-0.64,f=-0.53) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 160:sc= -0.617 USER MOD Single : A 41 SER OG : rot -41:sc= 0.33 USER MOD Single : A 46 HIS : no HD1:sc= -1.71 K(o=-1.7,f=-1.1) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 177:sc= 0.0876 USER MOD Single : A 57 ASN : amide:sc= -1.34 K(o=-1.3,f=-8.6!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.112) USER MOD Single : A 73 GLN : amide:sc= -0.675 K(o=-0.67,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 9 -4.511 8.900 13.706 1.00 0.00 N ATOM 132 CA ASP A 9 -3.782 8.890 12.430 1.00 0.00 C ATOM 133 C ASP A 9 -2.281 8.586 12.660 1.00 0.00 C ATOM 134 O ASP A 9 -1.613 8.052 11.775 1.00 0.00 O ATOM 135 CB ASP A 9 -3.964 10.225 11.677 1.00 0.00 C ATOM 136 CG ASP A 9 -4.954 11.210 12.308 1.00 0.00 C ATOM 137 OD1 ASP A 9 -6.167 11.065 12.036 1.00 0.00 O ATOM 138 OD2 ASP A 9 -4.486 12.100 13.056 1.00 0.00 O ATOM 0 HA ASP A 9 -4.199 8.097 11.809 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.993 10.713 11.599 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.293 10.007 10.661 1.00 0.00 H new ATOM 143 N ASP A 10 -1.778 8.914 13.866 1.00 0.00 N ATOM 144 CA ASP A 10 -0.508 8.430 14.426 1.00 0.00 C ATOM 145 C ASP A 10 -0.267 6.948 14.065 1.00 0.00 C ATOM 146 O ASP A 10 0.675 6.640 13.332 1.00 0.00 O ATOM 147 CB ASP A 10 -0.513 8.652 15.956 1.00 0.00 C ATOM 148 CG ASP A 10 -0.685 10.121 16.358 1.00 0.00 C ATOM 149 OD1 ASP A 10 -0.150 10.982 15.625 1.00 0.00 O ATOM 150 OD2 ASP A 10 -1.355 10.362 17.387 1.00 0.00 O ATOM 0 H ASP A 10 -2.266 9.548 14.498 1.00 0.00 H new ATOM 0 HA ASP A 10 0.317 8.995 13.991 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.318 8.065 16.398 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.421 8.276 16.373 1.00 0.00 H new ATOM 155 N GLN A 11 -1.104 6.034 14.592 1.00 0.00 N ATOM 156 CA GLN A 11 -0.892 4.577 14.596 1.00 0.00 C ATOM 157 C GLN A 11 -1.443 3.933 13.313 1.00 0.00 C ATOM 158 O GLN A 11 -0.986 2.861 12.908 1.00 0.00 O ATOM 159 CB GLN A 11 -1.542 3.981 15.864 1.00 0.00 C ATOM 160 CG GLN A 11 -3.040 3.660 15.706 1.00 0.00 C ATOM 161 CD GLN A 11 -3.433 2.229 16.103 1.00 0.00 C ATOM 162 OE1 GLN A 11 -4.460 2.034 16.752 1.00 0.00 O ATOM 163 NE2 GLN A 11 -2.632 1.223 15.737 1.00 0.00 N ATOM 0 H GLN A 11 -1.979 6.302 15.043 1.00 0.00 H new ATOM 0 HA GLN A 11 0.177 4.363 14.615 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.012 3.069 16.137 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.416 4.682 16.689 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.614 4.362 16.311 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.326 3.826 14.667 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.787 1.414 15.199 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.866 0.265 15.996 1.00 0.00 H new ATOM 172 N ARG A 12 -2.393 4.606 12.634 1.00 0.00 N ATOM 173 CA ARG A 12 -2.683 4.416 11.205 1.00 0.00 C ATOM 174 C ARG A 12 -1.354 4.295 10.416 1.00 0.00 C ATOM 175 O ARG A 12 -1.021 3.289 9.792 1.00 0.00 O ATOM 176 CB ARG A 12 -3.515 5.606 10.683 1.00 0.00 C ATOM 177 CG ARG A 12 -5.024 5.348 10.801 1.00 0.00 C ATOM 178 CD ARG A 12 -5.869 6.437 10.130 1.00 0.00 C ATOM 179 NE ARG A 12 -7.129 6.643 10.864 1.00 0.00 N ATOM 180 CZ ARG A 12 -8.149 7.431 10.481 1.00 0.00 C ATOM 181 NH1 ARG A 12 -8.044 8.242 9.416 1.00 0.00 N ATOM 182 NH2 ARG A 12 -9.296 7.407 11.176 1.00 0.00 N ATOM 0 H ARG A 12 -2.988 5.308 13.074 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.257 3.500 11.066 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.256 6.504 11.244 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.260 5.797 9.641 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.259 4.384 10.351 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.295 5.282 11.855 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.307 7.370 10.094 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.084 6.154 9.100 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.238 6.141 11.745 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.177 8.269 8.879 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.831 8.831 9.144 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.388 6.795 11.987 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.076 8.001 10.894 1.00 0.00 H new ATOM 196 N TRP A 13 -0.543 5.387 10.523 1.00 0.00 N ATOM 197 CA TRP A 13 0.799 5.475 9.942 1.00 0.00 C ATOM 198 C TRP A 13 1.891 4.829 10.818 1.00 0.00 C ATOM 199 O TRP A 13 2.936 4.444 10.252 1.00 0.00 O ATOM 200 CB TRP A 13 1.175 6.945 9.624 1.00 0.00 C ATOM 201 CG TRP A 13 2.246 7.055 8.569 1.00 0.00 C ATOM 202 CD1 TRP A 13 3.443 7.674 8.683 1.00 0.00 C ATOM 203 CD2 TRP A 13 2.246 6.434 7.242 1.00 0.00 C ATOM 204 NE1 TRP A 13 4.194 7.468 7.545 1.00 0.00 N ATOM 205 CE2 TRP A 13 3.510 6.701 6.623 1.00 0.00 C ATOM 206 CE3 TRP A 13 1.313 5.670 6.498 1.00 0.00 C ATOM 207 CZ2 TRP A 13 3.841 6.198 5.352 1.00 0.00 C ATOM 208 CZ3 TRP A 13 1.597 5.254 5.176 1.00 0.00 C ATOM 209 CH2 TRP A 13 2.863 5.503 4.609 1.00 0.00 C ATOM 0 H TRP A 13 -0.820 6.231 11.023 1.00 0.00 H new ATOM 0 HA TRP A 13 0.757 4.903 9.015 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.286 7.479 9.290 1.00 0.00 H new ATOM 0 HB3 TRP A 13 1.517 7.434 10.536 1.00 0.00 H new ATOM 0 HD1 TRP A 13 3.764 8.246 9.541 1.00 0.00 H new ATOM 0 HE1 TRP A 13 5.135 7.835 7.403 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.369 5.401 6.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 4.833 6.342 4.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.840 4.743 4.599 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.084 5.163 3.608 1.00 0.00 H new ATOM 220 N GLN A 14 1.729 4.710 12.149 1.00 0.00 N ATOM 221 CA GLN A 14 2.731 4.091 13.044 1.00 0.00 C ATOM 222 C GLN A 14 2.712 2.557 12.865 1.00 0.00 C ATOM 223 O GLN A 14 3.762 1.943 12.670 1.00 0.00 O ATOM 224 CB GLN A 14 2.480 4.518 14.505 1.00 0.00 C ATOM 225 CG GLN A 14 3.289 3.697 15.531 1.00 0.00 C ATOM 226 CD GLN A 14 4.190 4.522 16.462 1.00 0.00 C ATOM 227 OE1 GLN A 14 5.397 4.591 16.237 1.00 0.00 O ATOM 228 NE2 GLN A 14 3.638 5.143 17.510 1.00 0.00 N ATOM 0 H GLN A 14 0.897 5.041 12.638 1.00 0.00 H new ATOM 0 HA GLN A 14 3.729 4.440 12.779 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.731 5.573 14.616 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.418 4.418 14.727 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.594 3.121 16.141 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.909 2.981 14.992 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.634 5.070 17.675 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.221 5.689 18.144 1.00 0.00 H new ATOM 237 N SER A 15 1.506 1.946 12.885 1.00 0.00 N ATOM 238 CA SER A 15 1.246 0.609 12.326 1.00 0.00 C ATOM 239 C SER A 15 1.942 0.432 10.948 1.00 0.00 C ATOM 240 O SER A 15 2.795 -0.439 10.780 1.00 0.00 O ATOM 241 CB SER A 15 -0.266 0.330 12.222 1.00 0.00 C ATOM 242 OG SER A 15 -0.543 -1.056 12.189 1.00 0.00 O ATOM 0 H SER A 15 0.678 2.377 13.296 1.00 0.00 H new ATOM 0 HA SER A 15 1.672 -0.123 13.012 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.778 0.783 13.071 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.662 0.801 11.322 1.00 0.00 H new ATOM 0 HG SER A 15 -1.511 -1.195 12.125 1.00 0.00 H new ATOM 248 N VAL A 16 1.556 1.299 9.986 1.00 0.00 N ATOM 249 CA VAL A 16 2.000 1.276 8.586 1.00 0.00 C ATOM 250 C VAL A 16 3.507 1.604 8.468 1.00 0.00 C ATOM 251 O VAL A 16 4.155 1.159 7.512 1.00 0.00 O ATOM 252 CB VAL A 16 1.149 2.266 7.746 1.00 0.00 C ATOM 253 CG1 VAL A 16 1.842 2.654 6.426 1.00 0.00 C ATOM 254 CG2 VAL A 16 -0.239 1.698 7.396 1.00 0.00 C ATOM 0 H VAL A 16 0.903 2.059 10.176 1.00 0.00 H new ATOM 0 HA VAL A 16 1.856 0.269 8.195 1.00 0.00 H new ATOM 0 HB VAL A 16 1.036 3.146 8.379 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.209 3.348 5.873 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.798 3.130 6.643 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.010 1.759 5.827 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.794 2.429 6.808 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.122 0.781 6.818 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.785 1.481 8.314 1.00 0.00 H new ATOM 264 N LEU A 17 4.072 2.387 9.408 1.00 0.00 N ATOM 265 CA LEU A 17 5.500 2.737 9.472 1.00 0.00 C ATOM 266 C LEU A 17 6.318 1.553 10.040 1.00 0.00 C ATOM 267 O LEU A 17 7.443 1.299 9.612 1.00 0.00 O ATOM 268 CB LEU A 17 5.724 3.982 10.356 1.00 0.00 C ATOM 269 CG LEU A 17 5.706 5.334 9.612 1.00 0.00 C ATOM 270 CD1 LEU A 17 6.132 6.450 10.579 1.00 0.00 C ATOM 271 CD2 LEU A 17 6.644 5.339 8.393 1.00 0.00 C ATOM 0 H LEU A 17 3.530 2.804 10.164 1.00 0.00 H new ATOM 0 HA LEU A 17 5.835 2.959 8.459 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.955 4.001 11.128 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.683 3.879 10.863 1.00 0.00 H new ATOM 0 HG LEU A 17 4.691 5.500 9.252 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.121 7.407 10.058 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.440 6.487 11.420 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.138 6.249 10.946 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.597 6.311 7.902 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.666 5.146 8.719 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.334 4.563 7.693 1.00 0.00 H new ATOM 283 N ALA A 18 5.711 0.828 11.004 1.00 0.00 N ATOM 284 CA ALA A 18 6.174 -0.467 11.518 1.00 0.00 C ATOM 285 C ALA A 18 6.298 -1.490 10.364 1.00 0.00 C ATOM 286 O ALA A 18 6.993 -2.499 10.484 1.00 0.00 O ATOM 287 CB ALA A 18 5.212 -0.983 12.600 1.00 0.00 C ATOM 0 H ALA A 18 4.855 1.145 11.458 1.00 0.00 H new ATOM 0 HA ALA A 18 7.159 -0.336 11.966 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.566 -1.944 12.973 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.171 -0.268 13.421 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.216 -1.104 12.174 1.00 0.00 H new ATOM 293 N ARG A 19 5.601 -1.202 9.242 1.00 0.00 N ATOM 294 CA ARG A 19 5.572 -2.028 8.028 1.00 0.00 C ATOM 295 C ARG A 19 4.788 -3.336 8.269 1.00 0.00 C ATOM 296 O ARG A 19 5.191 -4.400 7.798 1.00 0.00 O ATOM 297 CB ARG A 19 7.010 -2.299 7.537 1.00 0.00 C ATOM 298 CG ARG A 19 7.071 -2.914 6.129 1.00 0.00 C ATOM 299 CD ARG A 19 8.281 -3.850 5.997 1.00 0.00 C ATOM 300 NE ARG A 19 9.515 -3.209 6.475 1.00 0.00 N ATOM 301 CZ ARG A 19 10.112 -3.442 7.660 1.00 0.00 C ATOM 302 NH1 ARG A 19 9.605 -4.323 8.538 1.00 0.00 N ATOM 303 NH2 ARG A 19 11.236 -2.781 7.972 1.00 0.00 N ATOM 0 H ARG A 19 5.028 -0.362 9.160 1.00 0.00 H new ATOM 0 HA ARG A 19 5.048 -1.484 7.242 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.569 -1.363 7.541 1.00 0.00 H new ATOM 0 HB3 ARG A 19 7.505 -2.969 8.240 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.154 -3.467 5.928 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.135 -2.122 5.383 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.100 -4.762 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.403 -4.143 4.954 1.00 0.00 H new ATOM 0 HE ARG A 19 9.957 -2.529 5.856 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.750 -4.832 8.314 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.075 -4.483 9.429 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.631 -2.109 7.315 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.696 -2.950 8.867 1.00 0.00 H new ATOM 317 N ASP A 20 3.685 -3.253 9.038 1.00 0.00 N ATOM 318 CA ASP A 20 3.037 -4.397 9.698 1.00 0.00 C ATOM 319 C ASP A 20 2.554 -5.427 8.646 1.00 0.00 C ATOM 320 O ASP A 20 1.598 -5.153 7.920 1.00 0.00 O ATOM 321 CB ASP A 20 1.867 -3.887 10.567 1.00 0.00 C ATOM 322 CG ASP A 20 1.262 -4.960 11.480 1.00 0.00 C ATOM 323 OD1 ASP A 20 1.829 -6.074 11.510 1.00 0.00 O ATOM 324 OD2 ASP A 20 0.244 -4.648 12.137 1.00 0.00 O ATOM 0 H ASP A 20 3.211 -2.368 9.220 1.00 0.00 H new ATOM 0 HA ASP A 20 3.755 -4.903 10.343 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.217 -3.056 11.180 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.086 -3.495 9.915 1.00 0.00 H new ATOM 329 N PRO A 21 3.177 -6.633 8.578 1.00 0.00 N ATOM 330 CA PRO A 21 2.812 -7.700 7.637 1.00 0.00 C ATOM 331 C PRO A 21 1.322 -8.124 7.769 1.00 0.00 C ATOM 332 O PRO A 21 0.508 -7.991 6.861 1.00 0.00 O ATOM 333 CB PRO A 21 3.710 -8.894 8.000 1.00 0.00 C ATOM 334 CG PRO A 21 4.212 -8.612 9.414 1.00 0.00 C ATOM 335 CD PRO A 21 4.245 -7.086 9.465 1.00 0.00 C ATOM 0 HA PRO A 21 2.946 -7.356 6.612 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.153 -9.830 7.961 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.540 -8.988 7.300 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.545 -9.027 10.170 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.198 -9.044 9.587 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.088 -6.726 10.482 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.212 -6.705 9.138 1.00 0.00 H new ATOM 343 N ASN A 22 1.017 -8.682 8.972 1.00 0.00 N ATOM 344 CA ASN A 22 -0.227 -9.365 9.343 1.00 0.00 C ATOM 345 C ASN A 22 -1.340 -8.346 9.676 1.00 0.00 C ATOM 346 O ASN A 22 -2.392 -8.710 10.202 1.00 0.00 O ATOM 347 CB ASN A 22 0.033 -10.282 10.560 1.00 0.00 C ATOM 348 CG ASN A 22 -1.193 -11.094 10.994 1.00 0.00 C ATOM 349 OD1 ASN A 22 -1.519 -11.151 12.179 1.00 0.00 O ATOM 350 ND2 ASN A 22 -1.874 -11.731 10.039 1.00 0.00 N ATOM 0 H ASN A 22 1.681 -8.659 9.746 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.561 -9.965 8.497 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.845 -10.968 10.320 1.00 0.00 H new ATOM 0 HB3 ASN A 22 0.369 -9.672 11.398 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.694 -12.287 10.282 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.575 -11.661 9.066 1.00 0.00 H new ATOM 357 N ALA A 23 -1.104 -7.060 9.341 1.00 0.00 N ATOM 358 CA ALA A 23 -2.123 -6.006 9.247 1.00 0.00 C ATOM 359 C ALA A 23 -2.791 -5.997 7.853 1.00 0.00 C ATOM 360 O ALA A 23 -3.586 -5.104 7.554 1.00 0.00 O ATOM 361 CB ALA A 23 -1.487 -4.641 9.557 1.00 0.00 C ATOM 0 H ALA A 23 -0.167 -6.721 9.122 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.902 -6.209 9.981 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.246 -3.862 9.486 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.072 -4.653 10.565 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.691 -4.439 8.840 1.00 0.00 H new ATOM 367 N ASP A 24 -2.481 -7.002 7.012 1.00 0.00 N ATOM 368 CA ASP A 24 -3.214 -7.355 5.787 1.00 0.00 C ATOM 369 C ASP A 24 -4.561 -8.033 6.118 1.00 0.00 C ATOM 370 O ASP A 24 -4.592 -9.139 6.661 1.00 0.00 O ATOM 371 CB ASP A 24 -2.318 -8.256 4.905 1.00 0.00 C ATOM 372 CG ASP A 24 -2.142 -9.677 5.453 1.00 0.00 C ATOM 373 OD1 ASP A 24 -1.959 -9.801 6.684 1.00 0.00 O ATOM 374 OD2 ASP A 24 -2.199 -10.621 4.633 1.00 0.00 O ATOM 0 H ASP A 24 -1.681 -7.613 7.176 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.452 -6.447 5.233 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.748 -8.313 3.905 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.337 -7.791 4.805 1.00 0.00 H new ATOM 379 N GLY A 25 -5.682 -7.353 5.803 1.00 0.00 N ATOM 380 CA GLY A 25 -7.037 -7.677 6.267 1.00 0.00 C ATOM 381 C GLY A 25 -7.591 -6.604 7.226 1.00 0.00 C ATOM 382 O GLY A 25 -8.789 -6.309 7.203 1.00 0.00 O ATOM 0 H GLY A 25 -5.663 -6.534 5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.701 -7.773 5.408 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.026 -8.643 6.771 1.00 0.00 H new ATOM 386 N GLU A 26 -6.723 -6.030 8.080 1.00 0.00 N ATOM 387 CA GLU A 26 -7.067 -5.039 9.111 1.00 0.00 C ATOM 388 C GLU A 26 -7.470 -3.698 8.460 1.00 0.00 C ATOM 389 O GLU A 26 -8.388 -3.024 8.928 1.00 0.00 O ATOM 390 CB GLU A 26 -5.881 -4.856 10.083 1.00 0.00 C ATOM 391 CG GLU A 26 -6.169 -3.808 11.175 1.00 0.00 C ATOM 392 CD GLU A 26 -5.173 -3.824 12.341 1.00 0.00 C ATOM 393 OE1 GLU A 26 -4.621 -4.919 12.587 1.00 0.00 O ATOM 394 OE2 GLU A 26 -4.976 -2.760 12.970 1.00 0.00 O ATOM 0 H GLU A 26 -5.728 -6.253 8.069 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.923 -5.401 9.681 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.650 -5.812 10.553 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.997 -4.556 9.520 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.164 -2.817 10.722 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.172 -3.975 11.567 1.00 0.00 H new ATOM 401 N PHE A 27 -6.762 -3.315 7.373 1.00 0.00 N ATOM 402 CA PHE A 27 -7.062 -2.144 6.539 1.00 0.00 C ATOM 403 C PHE A 27 -6.287 -2.179 5.200 1.00 0.00 C ATOM 404 O PHE A 27 -5.501 -3.092 4.946 1.00 0.00 O ATOM 405 CB PHE A 27 -6.721 -0.843 7.298 1.00 0.00 C ATOM 406 CG PHE A 27 -5.360 -0.793 7.985 1.00 0.00 C ATOM 407 CD1 PHE A 27 -4.179 -0.712 7.209 1.00 0.00 C ATOM 408 CD2 PHE A 27 -5.268 -0.789 9.395 1.00 0.00 C ATOM 409 CE1 PHE A 27 -2.924 -0.573 7.839 1.00 0.00 C ATOM 410 CE2 PHE A 27 -4.004 -0.727 10.023 1.00 0.00 C ATOM 411 CZ PHE A 27 -2.834 -0.596 9.247 1.00 0.00 C ATOM 0 H PHE A 27 -5.944 -3.831 7.048 1.00 0.00 H new ATOM 0 HA PHE A 27 -8.129 -2.170 6.315 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.779 -0.012 6.595 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.490 -0.676 8.052 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -4.239 -0.757 6.132 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.166 -0.833 9.994 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.032 -0.449 7.243 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.934 -0.780 11.099 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.871 -0.513 9.729 1.00 0.00 H new ATOM 421 N VAL A 28 -6.500 -1.145 4.360 1.00 0.00 N ATOM 422 CA VAL A 28 -5.621 -0.723 3.257 1.00 0.00 C ATOM 423 C VAL A 28 -5.271 0.770 3.433 1.00 0.00 C ATOM 424 O VAL A 28 -5.881 1.451 4.268 1.00 0.00 O ATOM 425 CB VAL A 28 -6.264 -0.987 1.866 1.00 0.00 C ATOM 426 CG1 VAL A 28 -6.877 -2.398 1.780 1.00 0.00 C ATOM 427 CG2 VAL A 28 -7.357 0.035 1.496 1.00 0.00 C ATOM 0 H VAL A 28 -7.329 -0.556 4.439 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.708 -1.318 3.293 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.442 -0.889 1.157 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.316 -2.544 0.793 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.099 -3.143 1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.650 -2.506 2.541 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -7.764 -0.207 0.514 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.155 -0.000 2.238 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.926 1.036 1.474 1.00 0.00 H new ATOM 437 N PHE A 29 -4.295 1.299 2.663 1.00 0.00 N ATOM 438 CA PHE A 29 -3.967 2.734 2.610 1.00 0.00 C ATOM 439 C PHE A 29 -3.674 3.188 1.161 1.00 0.00 C ATOM 440 O PHE A 29 -3.242 2.396 0.324 1.00 0.00 O ATOM 441 CB PHE A 29 -2.770 3.062 3.528 1.00 0.00 C ATOM 442 CG PHE A 29 -1.410 2.536 3.089 1.00 0.00 C ATOM 443 CD1 PHE A 29 -0.586 3.312 2.239 1.00 0.00 C ATOM 444 CD2 PHE A 29 -0.946 1.284 3.554 1.00 0.00 C ATOM 445 CE1 PHE A 29 0.716 2.873 1.918 1.00 0.00 C ATOM 446 CE2 PHE A 29 0.371 0.864 3.263 1.00 0.00 C ATOM 447 CZ PHE A 29 1.209 1.669 2.464 1.00 0.00 C ATOM 0 H PHE A 29 -3.707 0.730 2.054 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.837 3.283 2.969 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.701 4.146 3.624 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.984 2.667 4.521 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.955 4.243 1.835 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.599 0.648 4.133 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.335 3.459 1.254 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.736 -0.075 3.653 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.227 1.364 2.270 1.00 0.00 H new ATOM 457 N ALA A 30 -3.951 4.478 0.872 1.00 0.00 N ATOM 458 CA ALA A 30 -4.134 5.051 -0.468 1.00 0.00 C ATOM 459 C ALA A 30 -3.312 6.348 -0.641 1.00 0.00 C ATOM 460 O ALA A 30 -3.623 7.360 -0.005 1.00 0.00 O ATOM 461 CB ALA A 30 -5.628 5.327 -0.714 1.00 0.00 C ATOM 0 H ALA A 30 -4.057 5.177 1.607 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.774 4.330 -1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.760 5.752 -1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.187 4.394 -0.640 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.996 6.030 0.033 1.00 0.00 H new ATOM 467 N VAL A 31 -2.284 6.334 -1.510 1.00 0.00 N ATOM 468 CA VAL A 31 -1.466 7.502 -1.873 1.00 0.00 C ATOM 469 C VAL A 31 -2.054 8.193 -3.123 1.00 0.00 C ATOM 470 O VAL A 31 -1.807 7.759 -4.249 1.00 0.00 O ATOM 471 CB VAL A 31 0.007 7.073 -2.104 1.00 0.00 C ATOM 472 CG1 VAL A 31 0.852 8.209 -2.711 1.00 0.00 C ATOM 473 CG2 VAL A 31 0.697 6.617 -0.805 1.00 0.00 C ATOM 0 H VAL A 31 -1.993 5.484 -1.992 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.481 8.220 -1.053 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.048 6.237 -2.801 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.876 7.864 -2.855 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.429 8.503 -3.672 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.850 9.065 -2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.725 6.327 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.694 7.435 -0.085 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.160 5.765 -0.388 1.00 0.00 H new ATOM 483 N ARG A 32 -2.834 9.273 -2.914 1.00 0.00 N ATOM 484 CA ARG A 32 -3.659 9.947 -3.927 1.00 0.00 C ATOM 485 C ARG A 32 -2.796 10.499 -5.082 1.00 0.00 C ATOM 486 O ARG A 32 -3.328 10.821 -6.150 1.00 0.00 O ATOM 487 CB ARG A 32 -4.476 11.068 -3.252 1.00 0.00 C ATOM 488 CG ARG A 32 -5.613 10.521 -2.373 1.00 0.00 C ATOM 489 CD ARG A 32 -6.221 11.611 -1.479 1.00 0.00 C ATOM 490 NE ARG A 32 -5.223 12.636 -1.141 1.00 0.00 N ATOM 491 CZ ARG A 32 -5.483 13.921 -0.835 1.00 0.00 C ATOM 492 NH1 ARG A 32 -6.738 14.397 -0.822 1.00 0.00 N ATOM 493 NH2 ARG A 32 -4.468 14.745 -0.536 1.00 0.00 N ATOM 0 H ARG A 32 -2.907 9.714 -1.997 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.344 9.221 -4.366 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.812 11.680 -2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.895 11.720 -4.019 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.391 10.097 -3.008 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.233 9.711 -1.750 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.065 12.075 -1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.609 11.161 -0.565 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.245 12.347 -1.138 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.519 13.781 -1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.910 15.374 -0.587 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.509 14.396 -0.542 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.655 15.720 -0.303 1.00 0.00 H new ATOM 507 N THR A 33 -1.468 10.605 -4.881 1.00 0.00 N ATOM 508 CA THR A 33 -0.529 11.336 -5.746 1.00 0.00 C ATOM 509 C THR A 33 0.064 10.402 -6.823 1.00 0.00 C ATOM 510 O THR A 33 0.564 10.875 -7.846 1.00 0.00 O ATOM 511 CB THR A 33 0.584 11.980 -4.884 1.00 0.00 C ATOM 512 OG1 THR A 33 1.291 12.949 -5.637 1.00 0.00 O ATOM 513 CG2 THR A 33 1.604 10.958 -4.353 1.00 0.00 C ATOM 0 H THR A 33 -1.006 10.168 -4.083 1.00 0.00 H new ATOM 0 HA THR A 33 -1.067 12.130 -6.264 1.00 0.00 H new ATOM 0 HB THR A 33 0.076 12.434 -4.033 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.991 13.350 -5.080 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.358 11.472 -3.757 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.092 10.221 -3.734 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.086 10.455 -5.192 1.00 0.00 H new ATOM 521 N THR A 34 -0.008 9.075 -6.601 1.00 0.00 N ATOM 522 CA THR A 34 0.250 8.024 -7.596 1.00 0.00 C ATOM 523 C THR A 34 -1.076 7.460 -8.155 1.00 0.00 C ATOM 524 O THR A 34 -1.100 6.913 -9.258 1.00 0.00 O ATOM 525 CB THR A 34 1.113 6.902 -6.968 1.00 0.00 C ATOM 526 OG1 THR A 34 1.449 5.935 -7.947 1.00 0.00 O ATOM 527 CG2 THR A 34 0.407 6.176 -5.809 1.00 0.00 C ATOM 0 H THR A 34 -0.257 8.695 -5.688 1.00 0.00 H new ATOM 0 HA THR A 34 0.801 8.458 -8.430 1.00 0.00 H new ATOM 0 HB THR A 34 2.003 7.393 -6.575 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.229 5.423 -7.647 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.063 5.402 -5.411 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.171 6.892 -5.021 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.514 5.720 -6.172 1.00 0.00 H new ATOM 535 N GLY A 35 -2.168 7.574 -7.375 1.00 0.00 N ATOM 536 CA GLY A 35 -3.413 6.806 -7.537 1.00 0.00 C ATOM 537 C GLY A 35 -3.168 5.291 -7.372 1.00 0.00 C ATOM 538 O GLY A 35 -3.583 4.494 -8.214 1.00 0.00 O ATOM 0 H GLY A 35 -2.207 8.225 -6.590 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.146 7.139 -6.802 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.837 7.002 -8.522 1.00 0.00 H new ATOM 542 N ILE A 36 -2.468 4.907 -6.283 1.00 0.00 N ATOM 543 CA ILE A 36 -2.272 3.527 -5.819 1.00 0.00 C ATOM 544 C ILE A 36 -2.918 3.343 -4.428 1.00 0.00 C ATOM 545 O ILE A 36 -3.093 4.315 -3.691 1.00 0.00 O ATOM 546 CB ILE A 36 -0.757 3.181 -5.779 1.00 0.00 C ATOM 547 CG1 ILE A 36 -0.088 3.267 -7.172 1.00 0.00 C ATOM 548 CG2 ILE A 36 -0.533 1.777 -5.182 1.00 0.00 C ATOM 549 CD1 ILE A 36 1.370 2.783 -7.189 1.00 0.00 C ATOM 0 H ILE A 36 -2.005 5.586 -5.679 1.00 0.00 H new ATOM 0 HA ILE A 36 -2.756 2.844 -6.517 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.287 3.930 -5.141 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.667 2.674 -7.880 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -0.123 4.300 -7.518 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.534 1.555 -5.164 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.928 1.746 -4.166 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.047 1.035 -5.794 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.772 2.873 -8.198 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.963 3.392 -6.507 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.411 1.740 -6.874 1.00 0.00 H new ATOM 561 N PHE A 37 -3.240 2.086 -4.065 1.00 0.00 N ATOM 562 CA PHE A 37 -3.505 1.636 -2.691 1.00 0.00 C ATOM 563 C PHE A 37 -2.629 0.411 -2.338 1.00 0.00 C ATOM 564 O PHE A 37 -2.044 -0.219 -3.220 1.00 0.00 O ATOM 565 CB PHE A 37 -5.001 1.303 -2.516 1.00 0.00 C ATOM 566 CG PHE A 37 -5.539 0.185 -3.399 1.00 0.00 C ATOM 567 CD1 PHE A 37 -5.191 -1.158 -3.133 1.00 0.00 C ATOM 568 CD2 PHE A 37 -6.401 0.481 -4.481 1.00 0.00 C ATOM 569 CE1 PHE A 37 -5.750 -2.201 -3.903 1.00 0.00 C ATOM 570 CE2 PHE A 37 -6.928 -0.560 -5.274 1.00 0.00 C ATOM 571 CZ PHE A 37 -6.632 -1.904 -4.962 1.00 0.00 C ATOM 0 H PHE A 37 -3.325 1.332 -4.747 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.248 2.445 -2.007 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.174 1.033 -1.474 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.580 2.206 -2.712 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -4.496 -1.387 -2.339 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.656 1.507 -4.701 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -5.502 -3.228 -3.680 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -7.558 -0.328 -6.120 1.00 0.00 H new ATOM 0 HZ PHE A 37 -7.080 -2.703 -5.533 1.00 0.00 H new ATOM 581 N CYS A 38 -2.519 0.101 -1.032 1.00 0.00 N ATOM 582 CA CYS A 38 -1.494 -0.745 -0.408 1.00 0.00 C ATOM 583 C CYS A 38 -2.094 -1.551 0.768 1.00 0.00 C ATOM 584 O CYS A 38 -3.260 -1.367 1.120 1.00 0.00 O ATOM 585 CB CYS A 38 -0.319 0.135 0.071 1.00 0.00 C ATOM 586 SG CYS A 38 0.729 0.715 -1.296 1.00 0.00 S ATOM 0 H CYS A 38 -3.185 0.458 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.123 -1.458 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.713 0.996 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.290 -0.432 0.775 1.00 0.00 H new ATOM 0 HG CYS A 38 1.980 0.555 -0.982 1.00 0.00 H new ATOM 591 N ARG A 39 -1.269 -2.410 1.392 1.00 0.00 N ATOM 592 CA ARG A 39 -1.451 -2.961 2.743 1.00 0.00 C ATOM 593 C ARG A 39 -0.430 -2.308 3.710 1.00 0.00 C ATOM 594 O ARG A 39 0.642 -1.901 3.241 1.00 0.00 O ATOM 595 CB ARG A 39 -1.260 -4.496 2.693 1.00 0.00 C ATOM 596 CG ARG A 39 -2.350 -5.258 3.459 1.00 0.00 C ATOM 597 CD ARG A 39 -3.322 -6.025 2.561 1.00 0.00 C ATOM 598 NE ARG A 39 -2.594 -7.052 1.801 1.00 0.00 N ATOM 599 CZ ARG A 39 -3.139 -8.033 1.061 1.00 0.00 C ATOM 600 NH1 ARG A 39 -4.470 -8.168 0.951 1.00 0.00 N ATOM 601 NH2 ARG A 39 -2.330 -8.892 0.424 1.00 0.00 N ATOM 0 H ARG A 39 -0.418 -2.754 0.946 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.455 -2.744 3.106 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.257 -4.823 1.653 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.285 -4.750 3.110 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.875 -5.959 4.145 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.914 -4.551 4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.100 -6.491 3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.819 -5.337 1.877 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.575 -7.017 1.839 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.090 -7.518 1.435 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.861 -8.920 0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.318 -8.795 0.505 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.727 -9.642 -0.142 1.00 0.00 H new ATOM 615 N PRO A 40 -0.686 -2.211 5.035 1.00 0.00 N ATOM 616 CA PRO A 40 0.234 -1.618 6.021 1.00 0.00 C ATOM 617 C PRO A 40 1.719 -2.010 5.847 1.00 0.00 C ATOM 618 O PRO A 40 2.608 -1.287 6.298 1.00 0.00 O ATOM 619 CB PRO A 40 -0.304 -2.032 7.405 1.00 0.00 C ATOM 620 CG PRO A 40 -1.366 -3.092 7.124 1.00 0.00 C ATOM 621 CD PRO A 40 -1.863 -2.714 5.732 1.00 0.00 C ATOM 0 HA PRO A 40 0.249 -0.537 5.885 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.493 -2.430 8.034 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.730 -1.179 7.933 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.948 -4.098 7.144 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.169 -3.065 7.861 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.288 -3.576 5.217 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.645 -1.956 5.784 1.00 0.00 H new ATOM 629 N SER A 41 1.978 -3.162 5.199 1.00 0.00 N ATOM 630 CA SER A 41 3.271 -3.856 5.123 1.00 0.00 C ATOM 631 C SER A 41 4.184 -3.301 4.010 1.00 0.00 C ATOM 632 O SER A 41 5.168 -3.964 3.644 1.00 0.00 O ATOM 633 CB SER A 41 3.029 -5.369 4.922 1.00 0.00 C ATOM 634 OG SER A 41 4.228 -6.104 5.074 1.00 0.00 O ATOM 0 H SER A 41 1.248 -3.658 4.687 1.00 0.00 H new ATOM 0 HA SER A 41 3.794 -3.683 6.064 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.290 -5.721 5.642 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.615 -5.545 3.929 1.00 0.00 H new ATOM 0 HG SER A 41 4.963 -5.626 4.636 1.00 0.00 H new ATOM 640 N CYS A 42 3.882 -2.117 3.430 1.00 0.00 N ATOM 641 CA CYS A 42 4.457 -1.669 2.146 1.00 0.00 C ATOM 642 C CYS A 42 5.986 -1.484 2.275 1.00 0.00 C ATOM 643 O CYS A 42 6.449 -0.464 2.787 1.00 0.00 O ATOM 644 CB CYS A 42 3.758 -0.381 1.664 1.00 0.00 C ATOM 645 SG CYS A 42 4.114 -0.015 -0.090 1.00 0.00 S ATOM 0 H CYS A 42 3.232 -1.447 3.841 1.00 0.00 H new ATOM 0 HA CYS A 42 4.284 -2.436 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 42 2.681 -0.481 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.081 0.458 2.281 1.00 0.00 H new ATOM 0 HG CYS A 42 3.519 -0.890 -0.845 1.00 0.00 H new ATOM 650 N ARG A 43 6.761 -2.495 1.834 1.00 0.00 N ATOM 651 CA ARG A 43 8.174 -2.712 2.176 1.00 0.00 C ATOM 652 C ARG A 43 9.065 -1.577 1.627 1.00 0.00 C ATOM 653 O ARG A 43 9.875 -1.013 2.367 1.00 0.00 O ATOM 654 CB ARG A 43 8.622 -4.091 1.644 1.00 0.00 C ATOM 655 CG ARG A 43 9.494 -3.989 0.382 1.00 0.00 C ATOM 656 CD ARG A 43 10.866 -4.651 0.577 1.00 0.00 C ATOM 657 NE ARG A 43 10.718 -6.039 1.041 1.00 0.00 N ATOM 658 CZ ARG A 43 10.237 -7.068 0.318 1.00 0.00 C ATOM 659 NH1 ARG A 43 9.803 -6.895 -0.941 1.00 0.00 N ATOM 660 NH2 ARG A 43 10.191 -8.291 0.864 1.00 0.00 N ATOM 0 H ARG A 43 6.400 -3.211 1.203 1.00 0.00 H new ATOM 0 HA ARG A 43 8.283 -2.700 3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.178 -4.612 2.423 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.741 -4.694 1.423 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.979 -4.462 -0.454 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.631 -2.940 0.120 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.419 -4.634 -0.362 1.00 0.00 H new ATOM 0 HD3 ARG A 43 11.449 -4.082 1.301 1.00 0.00 H new ATOM 0 HE ARG A 43 11.006 -6.240 1.998 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.834 -5.969 -1.368 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.443 -7.689 -1.470 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.519 -8.436 1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.828 -9.077 0.325 1.00 0.00 H new ATOM 674 N ALA A 44 8.930 -1.253 0.326 1.00 0.00 N ATOM 675 CA ALA A 44 9.558 -0.099 -0.334 1.00 0.00 C ATOM 676 C ALA A 44 9.402 1.180 0.516 1.00 0.00 C ATOM 677 O ALA A 44 8.621 1.200 1.469 1.00 0.00 O ATOM 678 CB ALA A 44 8.946 0.100 -1.730 1.00 0.00 C ATOM 0 H ALA A 44 8.361 -1.808 -0.313 1.00 0.00 H new ATOM 0 HA ALA A 44 10.624 -0.298 -0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 44 9.415 0.956 -2.214 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.113 -0.794 -2.331 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.875 0.278 -1.636 1.00 0.00 H new ATOM 684 N ARG A 45 10.155 2.245 0.177 1.00 0.00 N ATOM 685 CA ARG A 45 9.962 3.617 0.668 1.00 0.00 C ATOM 686 C ARG A 45 8.618 4.195 0.175 1.00 0.00 C ATOM 687 O ARG A 45 8.390 4.290 -1.033 1.00 0.00 O ATOM 688 CB ARG A 45 11.154 4.491 0.226 1.00 0.00 C ATOM 689 CG ARG A 45 12.076 4.874 1.395 1.00 0.00 C ATOM 690 CD ARG A 45 12.885 6.144 1.096 1.00 0.00 C ATOM 691 NE ARG A 45 13.632 6.005 -0.164 1.00 0.00 N ATOM 692 CZ ARG A 45 14.912 5.609 -0.284 1.00 0.00 C ATOM 693 NH1 ARG A 45 15.647 5.285 0.792 1.00 0.00 N ATOM 694 NH2 ARG A 45 15.467 5.535 -1.502 1.00 0.00 N ATOM 0 H ARG A 45 10.941 2.167 -0.469 1.00 0.00 H new ATOM 0 HA ARG A 45 9.923 3.608 1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.732 3.955 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.778 5.398 -0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.478 5.028 2.293 1.00 0.00 H new ATOM 0 HG3 ARG A 45 12.758 4.050 1.604 1.00 0.00 H new ATOM 0 HD2 ARG A 45 12.214 7.001 1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.578 6.340 1.915 1.00 0.00 H new ATOM 0 HE ARG A 45 13.134 6.229 -1.025 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.237 5.337 1.724 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.616 4.987 0.677 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.919 5.778 -2.328 1.00 0.00 H new ATOM 0 HH22 ARG A 45 16.437 5.236 -1.603 1.00 0.00 H new ATOM 708 N HIS A 46 7.723 4.567 1.111 1.00 0.00 N ATOM 709 CA HIS A 46 6.325 4.940 0.852 1.00 0.00 C ATOM 710 C HIS A 46 6.195 6.450 0.549 1.00 0.00 C ATOM 711 O HIS A 46 7.149 7.205 0.742 1.00 0.00 O ATOM 712 CB HIS A 46 5.414 4.525 2.034 1.00 0.00 C ATOM 713 CG HIS A 46 6.098 3.681 3.082 1.00 0.00 C ATOM 714 ND1 HIS A 46 6.349 4.175 4.364 1.00 0.00 N ATOM 715 CD2 HIS A 46 6.550 2.389 3.009 1.00 0.00 C ATOM 716 CE1 HIS A 46 6.930 3.162 5.012 1.00 0.00 C ATOM 717 NE2 HIS A 46 7.073 2.069 4.244 1.00 0.00 N ATOM 0 H HIS A 46 7.965 4.617 2.101 1.00 0.00 H new ATOM 0 HA HIS A 46 5.993 4.398 -0.033 1.00 0.00 H new ATOM 0 HB2 HIS A 46 5.022 5.425 2.508 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.559 3.974 1.642 1.00 0.00 H new ATOM 0 HD2 HIS A 46 6.505 1.742 2.145 1.00 0.00 H new ATOM 0 HE1 HIS A 46 7.250 3.216 6.042 1.00 0.00 H new ATOM 0 HE2 HIS A 46 7.487 1.178 4.520 1.00 0.00 H new ATOM 725 N ALA A 47 5.000 6.883 0.102 1.00 0.00 N ATOM 726 CA ALA A 47 4.542 8.280 0.112 1.00 0.00 C ATOM 727 C ALA A 47 3.958 8.660 1.491 1.00 0.00 C ATOM 728 O ALA A 47 3.196 7.885 2.073 1.00 0.00 O ATOM 729 CB ALA A 47 3.500 8.496 -0.997 1.00 0.00 C ATOM 0 H ALA A 47 4.306 6.246 -0.289 1.00 0.00 H new ATOM 0 HA ALA A 47 5.398 8.928 -0.077 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.165 9.533 -0.984 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.947 8.271 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.648 7.837 -0.829 1.00 0.00 H new ATOM 735 N LEU A 48 4.335 9.840 2.017 1.00 0.00 N ATOM 736 CA LEU A 48 4.169 10.244 3.421 1.00 0.00 C ATOM 737 C LEU A 48 2.706 10.048 3.879 1.00 0.00 C ATOM 738 O LEU A 48 1.804 9.965 3.045 1.00 0.00 O ATOM 739 CB LEU A 48 4.579 11.722 3.597 1.00 0.00 C ATOM 740 CG LEU A 48 6.085 11.972 3.826 1.00 0.00 C ATOM 741 CD1 LEU A 48 6.413 13.434 3.483 1.00 0.00 C ATOM 742 CD2 LEU A 48 6.507 11.691 5.278 1.00 0.00 C ATOM 0 H LEU A 48 4.780 10.564 1.453 1.00 0.00 H new ATOM 0 HA LEU A 48 4.812 9.615 4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.267 12.275 2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 48 4.027 12.136 4.441 1.00 0.00 H new ATOM 0 HG LEU A 48 6.635 11.288 3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 48 7.476 13.616 3.643 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.165 13.627 2.439 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.831 14.097 4.123 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.574 11.881 5.390 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.950 12.342 5.951 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.296 10.650 5.523 1.00 0.00 H new ATOM 754 N ARG A 49 2.486 9.961 5.205 1.00 0.00 N ATOM 755 CA ARG A 49 1.178 9.966 5.874 1.00 0.00 C ATOM 756 C ARG A 49 0.254 11.065 5.302 1.00 0.00 C ATOM 757 O ARG A 49 -0.967 10.906 5.295 1.00 0.00 O ATOM 758 CB ARG A 49 1.384 10.151 7.393 1.00 0.00 C ATOM 759 CG ARG A 49 0.075 10.027 8.188 1.00 0.00 C ATOM 760 CD ARG A 49 -0.671 11.366 8.258 1.00 0.00 C ATOM 761 NE ARG A 49 -0.477 12.007 9.567 1.00 0.00 N ATOM 762 CZ ARG A 49 0.410 12.981 9.843 1.00 0.00 C ATOM 763 NH1 ARG A 49 1.290 13.407 8.924 1.00 0.00 N ATOM 764 NH2 ARG A 49 0.413 13.539 11.062 1.00 0.00 N ATOM 0 H ARG A 49 3.257 9.881 5.869 1.00 0.00 H new ATOM 0 HA ARG A 49 0.686 9.011 5.691 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.095 9.407 7.752 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.826 11.130 7.579 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -0.565 9.277 7.723 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.293 9.678 9.197 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.314 12.027 7.468 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.734 11.204 8.082 1.00 0.00 H new ATOM 0 HE ARG A 49 -1.067 11.685 10.334 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.296 12.991 7.993 1.00 0.00 H new ATOM 0 HH12 ARG A 49 1.953 14.147 9.157 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -0.252 13.225 11.768 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.080 14.278 11.283 1.00 0.00 H new ATOM 778 N GLU A 50 0.852 12.188 4.854 1.00 0.00 N ATOM 779 CA GLU A 50 0.187 13.457 4.553 1.00 0.00 C ATOM 780 C GLU A 50 -0.534 13.425 3.195 1.00 0.00 C ATOM 781 O GLU A 50 -1.395 14.261 2.916 1.00 0.00 O ATOM 782 CB GLU A 50 1.234 14.586 4.585 1.00 0.00 C ATOM 783 CG GLU A 50 0.584 15.970 4.472 1.00 0.00 C ATOM 784 CD GLU A 50 0.185 16.592 5.820 1.00 0.00 C ATOM 785 OE1 GLU A 50 1.081 17.112 6.521 1.00 0.00 O ATOM 786 OE2 GLU A 50 -1.027 16.529 6.125 1.00 0.00 O ATOM 0 H GLU A 50 1.857 12.229 4.687 1.00 0.00 H new ATOM 0 HA GLU A 50 -0.578 13.635 5.308 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.804 14.527 5.512 1.00 0.00 H new ATOM 0 HB3 GLU A 50 1.941 14.449 3.767 1.00 0.00 H new ATOM 0 HG2 GLU A 50 1.275 16.643 3.965 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.303 15.892 3.844 1.00 0.00 H new ATOM 793 N ASN A 51 -0.165 12.453 2.332 1.00 0.00 N ATOM 794 CA ASN A 51 -0.778 12.146 1.033 1.00 0.00 C ATOM 795 C ASN A 51 -1.486 10.772 1.059 1.00 0.00 C ATOM 796 O ASN A 51 -1.859 10.248 0.009 1.00 0.00 O ATOM 797 CB ASN A 51 0.303 12.158 -0.067 1.00 0.00 C ATOM 798 CG ASN A 51 1.058 13.494 -0.176 1.00 0.00 C ATOM 799 OD1 ASN A 51 0.461 14.566 -0.183 1.00 0.00 O ATOM 800 ND2 ASN A 51 2.393 13.412 -0.248 1.00 0.00 N ATOM 0 H ASN A 51 0.614 11.829 2.541 1.00 0.00 H new ATOM 0 HA ASN A 51 -1.527 12.908 0.820 1.00 0.00 H new ATOM 0 HB2 ASN A 51 1.019 11.361 0.131 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.164 11.935 -1.026 1.00 0.00 H new ATOM 0 HD21 ASN A 51 2.953 14.262 -0.312 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.849 12.500 -0.239 1.00 0.00 H new ATOM 807 N VAL A 52 -1.651 10.188 2.262 1.00 0.00 N ATOM 808 CA VAL A 52 -2.024 8.787 2.506 1.00 0.00 C ATOM 809 C VAL A 52 -3.290 8.724 3.387 1.00 0.00 C ATOM 810 O VAL A 52 -3.368 9.423 4.404 1.00 0.00 O ATOM 811 CB VAL A 52 -0.842 8.027 3.165 1.00 0.00 C ATOM 812 CG1 VAL A 52 -1.280 7.262 4.429 1.00 0.00 C ATOM 813 CG2 VAL A 52 -0.187 7.015 2.208 1.00 0.00 C ATOM 0 H VAL A 52 -1.521 10.708 3.130 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.248 8.303 1.555 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.120 8.800 3.428 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.421 6.745 4.857 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.681 7.965 5.159 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.048 6.534 4.166 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.634 6.511 2.718 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -0.927 6.278 1.895 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.197 7.538 1.332 1.00 0.00 H new ATOM 823 N SER A 53 -4.283 7.896 3.011 1.00 0.00 N ATOM 824 CA SER A 53 -5.521 7.656 3.768 1.00 0.00 C ATOM 825 C SER A 53 -5.932 6.166 3.750 1.00 0.00 C ATOM 826 O SER A 53 -5.539 5.429 2.847 1.00 0.00 O ATOM 827 CB SER A 53 -6.654 8.537 3.209 1.00 0.00 C ATOM 828 OG SER A 53 -7.308 7.908 2.123 1.00 0.00 O ATOM 0 H SER A 53 -4.242 7.360 2.144 1.00 0.00 H new ATOM 0 HA SER A 53 -5.334 7.924 4.808 1.00 0.00 H new ATOM 0 HB2 SER A 53 -7.376 8.748 3.998 1.00 0.00 H new ATOM 0 HB3 SER A 53 -6.247 9.495 2.885 1.00 0.00 H new ATOM 0 HG SER A 53 -8.023 8.490 1.790 1.00 0.00 H new ATOM 834 N PHE A 54 -6.706 5.741 4.772 1.00 0.00 N ATOM 835 CA PHE A 54 -6.890 4.343 5.185 1.00 0.00 C ATOM 836 C PHE A 54 -8.359 3.875 5.033 1.00 0.00 C ATOM 837 O PHE A 54 -9.302 4.602 5.345 1.00 0.00 O ATOM 838 CB PHE A 54 -6.438 4.163 6.649 1.00 0.00 C ATOM 839 CG PHE A 54 -5.060 4.721 6.975 1.00 0.00 C ATOM 840 CD1 PHE A 54 -4.774 6.089 6.748 1.00 0.00 C ATOM 841 CD2 PHE A 54 -4.047 3.871 7.474 1.00 0.00 C ATOM 842 CE1 PHE A 54 -3.458 6.573 6.902 1.00 0.00 C ATOM 843 CE2 PHE A 54 -2.738 4.365 7.666 1.00 0.00 C ATOM 844 CZ PHE A 54 -2.440 5.710 7.364 1.00 0.00 C ATOM 0 H PHE A 54 -7.238 6.391 5.351 1.00 0.00 H new ATOM 0 HA PHE A 54 -6.277 3.727 4.526 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -7.170 4.642 7.300 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -6.447 3.099 6.887 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -5.565 6.764 6.456 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -4.274 2.842 7.709 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -3.229 7.602 6.667 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.965 3.713 8.044 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.433 6.080 7.486 1.00 0.00 H new ATOM 854 N TYR A 55 -8.539 2.636 4.538 1.00 0.00 N ATOM 855 CA TYR A 55 -9.788 1.898 4.323 1.00 0.00 C ATOM 856 C TYR A 55 -9.855 0.612 5.183 1.00 0.00 C ATOM 857 O TYR A 55 -8.940 0.293 5.940 1.00 0.00 O ATOM 858 CB TYR A 55 -9.896 1.505 2.829 1.00 0.00 C ATOM 859 CG TYR A 55 -9.637 2.648 1.858 1.00 0.00 C ATOM 860 CD1 TYR A 55 -10.287 3.894 2.065 1.00 0.00 C ATOM 861 CD2 TYR A 55 -8.769 2.492 0.757 1.00 0.00 C ATOM 862 CE1 TYR A 55 -10.069 4.964 1.174 1.00 0.00 C ATOM 863 CE2 TYR A 55 -8.541 3.569 -0.126 1.00 0.00 C ATOM 864 CZ TYR A 55 -9.194 4.804 0.077 1.00 0.00 C ATOM 865 OH TYR A 55 -8.979 5.840 -0.787 1.00 0.00 O ATOM 0 H TYR A 55 -7.734 2.078 4.253 1.00 0.00 H new ATOM 0 HA TYR A 55 -10.613 2.547 4.617 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -9.187 0.703 2.625 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -10.892 1.105 2.642 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -10.950 4.022 2.908 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -8.277 1.545 0.589 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -10.572 5.907 1.330 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -7.865 3.448 -0.960 1.00 0.00 H new ATOM 0 HH TYR A 55 -8.313 5.576 -1.456 1.00 0.00 H new ATOM 875 N ALA A 56 -10.972 -0.137 5.015 1.00 0.00 N ATOM 876 CA ALA A 56 -11.157 -1.521 5.465 1.00 0.00 C ATOM 877 C ALA A 56 -10.439 -2.525 4.538 1.00 0.00 C ATOM 878 O ALA A 56 -9.769 -3.444 5.024 1.00 0.00 O ATOM 879 CB ALA A 56 -12.658 -1.844 5.544 1.00 0.00 C ATOM 0 H ALA A 56 -11.797 0.230 4.542 1.00 0.00 H new ATOM 0 HA ALA A 56 -10.711 -1.617 6.455 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -12.792 -2.873 5.879 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -13.139 -1.167 6.250 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -13.109 -1.721 4.559 1.00 0.00 H new ATOM 885 N ASN A 57 -10.583 -2.376 3.205 1.00 0.00 N ATOM 886 CA ASN A 57 -9.921 -3.212 2.190 1.00 0.00 C ATOM 887 C ASN A 57 -9.837 -2.489 0.826 1.00 0.00 C ATOM 888 O ASN A 57 -10.287 -1.351 0.686 1.00 0.00 O ATOM 889 CB ASN A 57 -10.674 -4.553 2.032 1.00 0.00 C ATOM 890 CG ASN A 57 -12.068 -4.433 1.405 1.00 0.00 C ATOM 891 OD1 ASN A 57 -12.421 -3.424 0.798 1.00 0.00 O ATOM 892 ND2 ASN A 57 -12.882 -5.490 1.542 1.00 0.00 N ATOM 0 H ASN A 57 -11.177 -1.654 2.798 1.00 0.00 H new ATOM 0 HA ASN A 57 -8.904 -3.406 2.530 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.071 -5.223 1.419 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.770 -5.018 3.013 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -13.818 -5.469 1.138 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -12.565 -6.315 2.050 1.00 0.00 H new ATOM 899 N ALA A 58 -9.239 -3.171 -0.175 1.00 0.00 N ATOM 900 CA ALA A 58 -8.864 -2.628 -1.486 1.00 0.00 C ATOM 901 C ALA A 58 -10.089 -2.496 -2.420 1.00 0.00 C ATOM 902 O ALA A 58 -9.968 -1.936 -3.513 1.00 0.00 O ATOM 903 CB ALA A 58 -7.793 -3.523 -2.131 1.00 0.00 C ATOM 0 H ALA A 58 -8.997 -4.157 -0.081 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.458 -1.627 -1.335 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -7.517 -3.117 -3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.913 -3.557 -1.489 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -8.189 -4.531 -2.258 1.00 0.00 H new ATOM 909 N SER A 59 -11.262 -2.990 -1.984 1.00 0.00 N ATOM 910 CA SER A 59 -12.579 -2.762 -2.601 1.00 0.00 C ATOM 911 C SER A 59 -13.101 -1.335 -2.326 1.00 0.00 C ATOM 912 O SER A 59 -13.667 -0.701 -3.218 1.00 0.00 O ATOM 913 CB SER A 59 -13.586 -3.824 -2.115 1.00 0.00 C ATOM 914 OG SER A 59 -13.087 -5.136 -2.289 1.00 0.00 O ATOM 0 H SER A 59 -11.319 -3.584 -1.157 1.00 0.00 H new ATOM 0 HA SER A 59 -12.465 -2.857 -3.681 1.00 0.00 H new ATOM 0 HB2 SER A 59 -13.811 -3.657 -1.062 1.00 0.00 H new ATOM 0 HB3 SER A 59 -14.522 -3.715 -2.662 1.00 0.00 H new ATOM 0 HG SER A 59 -13.750 -5.783 -1.969 1.00 0.00 H new ATOM 920 N GLU A 60 -12.891 -0.833 -1.096 1.00 0.00 N ATOM 921 CA GLU A 60 -13.053 0.574 -0.687 1.00 0.00 C ATOM 922 C GLU A 60 -12.062 1.466 -1.468 1.00 0.00 C ATOM 923 O GLU A 60 -12.400 2.556 -1.929 1.00 0.00 O ATOM 924 CB GLU A 60 -12.848 0.711 0.837 1.00 0.00 C ATOM 925 CG GLU A 60 -14.016 1.436 1.532 1.00 0.00 C ATOM 926 CD GLU A 60 -14.095 1.191 3.044 1.00 0.00 C ATOM 927 OE1 GLU A 60 -14.591 0.100 3.406 1.00 0.00 O ATOM 928 OE2 GLU A 60 -13.664 2.077 3.814 1.00 0.00 O ATOM 0 H GLU A 60 -12.589 -1.426 -0.323 1.00 0.00 H new ATOM 0 HA GLU A 60 -14.065 0.904 -0.921 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -12.730 -0.281 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -11.923 1.255 1.027 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -13.923 2.507 1.353 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -14.952 1.117 1.074 1.00 0.00 H new ATOM 935 N ALA A 61 -10.816 0.958 -1.630 1.00 0.00 N ATOM 936 CA ALA A 61 -9.732 1.578 -2.402 1.00 0.00 C ATOM 937 C ALA A 61 -10.036 1.535 -3.917 1.00 0.00 C ATOM 938 O ALA A 61 -9.696 2.467 -4.647 1.00 0.00 O ATOM 939 CB ALA A 61 -8.402 0.871 -2.097 1.00 0.00 C ATOM 0 H ALA A 61 -10.537 0.072 -1.208 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.652 2.625 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.602 1.336 -2.673 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -8.180 0.957 -1.033 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -8.479 -0.182 -2.368 1.00 0.00 H new ATOM 945 N LEU A 62 -10.698 0.455 -4.374 1.00 0.00 N ATOM 946 CA LEU A 62 -11.360 0.328 -5.684 1.00 0.00 C ATOM 947 C LEU A 62 -12.547 1.311 -5.787 1.00 0.00 C ATOM 948 O LEU A 62 -12.800 1.889 -6.844 1.00 0.00 O ATOM 949 CB LEU A 62 -11.855 -1.121 -5.882 1.00 0.00 C ATOM 950 CG LEU A 62 -11.096 -1.967 -6.929 1.00 0.00 C ATOM 951 CD1 LEU A 62 -11.689 -3.385 -6.956 1.00 0.00 C ATOM 952 CD2 LEU A 62 -11.175 -1.366 -8.341 1.00 0.00 C ATOM 0 H LEU A 62 -10.789 -0.392 -3.813 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.640 0.571 -6.465 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -11.801 -1.635 -4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -12.907 -1.087 -6.167 1.00 0.00 H new ATOM 0 HG LEU A 62 -10.046 -1.985 -6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -11.158 -3.988 -7.693 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -11.586 -3.841 -5.972 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -12.745 -3.333 -7.223 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -10.625 -1.999 -9.037 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.218 -1.304 -8.652 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -10.738 -0.367 -8.336 1.00 0.00 H new ATOM 964 N ALA A 63 -13.275 1.485 -4.661 1.00 0.00 N ATOM 965 CA ALA A 63 -14.359 2.458 -4.466 1.00 0.00 C ATOM 966 C ALA A 63 -13.850 3.908 -4.617 1.00 0.00 C ATOM 967 O ALA A 63 -14.635 4.813 -4.909 1.00 0.00 O ATOM 968 CB ALA A 63 -15.002 2.257 -3.084 1.00 0.00 C ATOM 0 H ALA A 63 -13.110 0.921 -3.827 1.00 0.00 H new ATOM 0 HA ALA A 63 -15.109 2.289 -5.239 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -15.804 2.982 -2.947 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -15.409 1.248 -3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -14.249 2.398 -2.308 1.00 0.00 H new ATOM 974 N ALA A 64 -12.538 4.129 -4.407 1.00 0.00 N ATOM 975 CA ALA A 64 -11.824 5.378 -4.715 1.00 0.00 C ATOM 976 C ALA A 64 -11.487 5.483 -6.219 1.00 0.00 C ATOM 977 O ALA A 64 -11.225 6.575 -6.726 1.00 0.00 O ATOM 978 CB ALA A 64 -10.543 5.466 -3.869 1.00 0.00 C ATOM 0 H ALA A 64 -11.928 3.418 -4.005 1.00 0.00 H new ATOM 0 HA ALA A 64 -12.478 6.214 -4.468 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -10.017 6.392 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -10.804 5.451 -2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -9.898 4.617 -4.095 1.00 0.00 H new ATOM 984 N GLY A 65 -11.515 4.337 -6.929 1.00 0.00 N ATOM 985 CA GLY A 65 -11.103 4.184 -8.329 1.00 0.00 C ATOM 986 C GLY A 65 -9.568 4.217 -8.491 1.00 0.00 C ATOM 987 O GLY A 65 -9.055 4.826 -9.432 1.00 0.00 O ATOM 0 H GLY A 65 -11.839 3.460 -6.521 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -11.488 3.241 -8.718 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -11.547 4.981 -8.926 1.00 0.00 H new ATOM 991 N PHE A 66 -8.837 3.562 -7.567 1.00 0.00 N ATOM 992 CA PHE A 66 -7.374 3.435 -7.553 1.00 0.00 C ATOM 993 C PHE A 66 -6.929 2.108 -8.208 1.00 0.00 C ATOM 994 O PHE A 66 -7.763 1.258 -8.525 1.00 0.00 O ATOM 995 CB PHE A 66 -6.846 3.519 -6.104 1.00 0.00 C ATOM 996 CG PHE A 66 -6.886 4.903 -5.466 1.00 0.00 C ATOM 997 CD1 PHE A 66 -6.946 6.063 -6.279 1.00 0.00 C ATOM 998 CD2 PHE A 66 -6.846 5.047 -4.060 1.00 0.00 C ATOM 999 CE1 PHE A 66 -6.967 7.345 -5.691 1.00 0.00 C ATOM 1000 CE2 PHE A 66 -6.870 6.331 -3.473 1.00 0.00 C ATOM 1001 CZ PHE A 66 -6.964 7.479 -4.286 1.00 0.00 C ATOM 0 H PHE A 66 -9.274 3.088 -6.777 1.00 0.00 H new ATOM 0 HA PHE A 66 -6.954 4.258 -8.132 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -7.428 2.836 -5.485 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -5.816 3.162 -6.091 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.976 5.965 -7.354 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -6.797 4.170 -3.432 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -6.985 8.225 -6.317 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -6.816 6.434 -2.399 1.00 0.00 H new ATOM 0 HZ PHE A 66 -7.033 8.458 -3.835 1.00 0.00 H new ATOM 1011 N ARG A 67 -5.607 1.933 -8.409 1.00 0.00 N ATOM 1012 CA ARG A 67 -4.970 0.723 -8.949 1.00 0.00 C ATOM 1013 C ARG A 67 -4.102 0.015 -7.878 1.00 0.00 C ATOM 1014 O ARG A 67 -3.654 0.678 -6.939 1.00 0.00 O ATOM 1015 CB ARG A 67 -4.110 1.107 -10.175 1.00 0.00 C ATOM 1016 CG ARG A 67 -4.053 -0.013 -11.218 1.00 0.00 C ATOM 1017 CD ARG A 67 -4.026 0.485 -12.668 1.00 0.00 C ATOM 1018 NE ARG A 67 -2.798 1.261 -12.896 1.00 0.00 N ATOM 1019 CZ ARG A 67 -2.705 2.444 -13.525 1.00 0.00 C ATOM 1020 NH1 ARG A 67 -3.789 3.055 -14.027 1.00 0.00 N ATOM 1021 NH2 ARG A 67 -1.500 3.018 -13.648 1.00 0.00 N ATOM 0 H ARG A 67 -4.930 2.663 -8.189 1.00 0.00 H new ATOM 0 HA ARG A 67 -5.749 0.023 -9.251 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.517 2.008 -10.634 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.099 1.346 -9.846 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.166 -0.620 -11.037 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.917 -0.664 -11.084 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.068 -0.360 -13.355 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.902 1.102 -12.868 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.930 0.861 -12.541 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.708 2.621 -13.935 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.695 3.953 -14.501 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -0.674 2.556 -13.267 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.409 3.916 -14.122 1.00 0.00 H new ATOM 1035 N PRO A 68 -3.879 -1.318 -7.965 1.00 0.00 N ATOM 1036 CA PRO A 68 -3.170 -2.130 -6.960 1.00 0.00 C ATOM 1037 C PRO A 68 -1.633 -1.983 -6.968 1.00 0.00 C ATOM 1038 O PRO A 68 -0.991 -2.263 -7.984 1.00 0.00 O ATOM 1039 CB PRO A 68 -3.594 -3.586 -7.218 1.00 0.00 C ATOM 1040 CG PRO A 68 -4.651 -3.524 -8.320 1.00 0.00 C ATOM 1041 CD PRO A 68 -4.343 -2.211 -9.026 1.00 0.00 C ATOM 0 HA PRO A 68 -3.448 -1.781 -5.966 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -2.742 -4.192 -7.527 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -3.998 -4.041 -6.314 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -4.575 -4.373 -8.999 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -5.661 -3.533 -7.910 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -3.580 -2.344 -9.793 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -5.228 -1.811 -9.521 1.00 0.00 H new ATOM 1049 N CYS A 69 -1.041 -1.563 -5.834 1.00 0.00 N ATOM 1050 CA CYS A 69 0.400 -1.327 -5.647 1.00 0.00 C ATOM 1051 C CYS A 69 1.226 -2.477 -6.260 1.00 0.00 C ATOM 1052 O CYS A 69 0.738 -3.608 -6.352 1.00 0.00 O ATOM 1053 CB CYS A 69 0.673 -1.131 -4.138 1.00 0.00 C ATOM 1054 SG CYS A 69 2.445 -1.010 -3.731 1.00 0.00 S ATOM 0 H CYS A 69 -1.578 -1.371 -4.988 1.00 0.00 H new ATOM 0 HA CYS A 69 0.710 -0.423 -6.171 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.168 -0.226 -3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.238 -1.964 -3.587 1.00 0.00 H new ATOM 0 HG CYS A 69 2.589 -0.385 -2.600 1.00 0.00 H new ATOM 1059 N LYS A 70 2.474 -2.198 -6.683 1.00 0.00 N ATOM 1060 CA LYS A 70 3.375 -3.144 -7.360 1.00 0.00 C ATOM 1061 C LYS A 70 4.111 -4.032 -6.330 1.00 0.00 C ATOM 1062 O LYS A 70 5.063 -4.729 -6.685 1.00 0.00 O ATOM 1063 CB LYS A 70 4.367 -2.366 -8.251 1.00 0.00 C ATOM 1064 CG LYS A 70 5.239 -3.291 -9.117 1.00 0.00 C ATOM 1065 CD LYS A 70 4.440 -4.450 -9.730 1.00 0.00 C ATOM 1066 CE LYS A 70 5.382 -5.374 -10.517 1.00 0.00 C ATOM 1067 NZ LYS A 70 5.936 -4.710 -11.710 1.00 0.00 N ATOM 0 H LYS A 70 2.894 -1.277 -6.558 1.00 0.00 H new ATOM 0 HA LYS A 70 2.789 -3.807 -7.996 1.00 0.00 H new ATOM 0 HB2 LYS A 70 3.812 -1.686 -8.898 1.00 0.00 H new ATOM 0 HB3 LYS A 70 5.010 -1.752 -7.621 1.00 0.00 H new ATOM 0 HG2 LYS A 70 5.698 -2.709 -9.916 1.00 0.00 H new ATOM 0 HG3 LYS A 70 6.049 -3.694 -8.510 1.00 0.00 H new ATOM 0 HD2 LYS A 70 3.937 -5.013 -8.944 1.00 0.00 H new ATOM 0 HD3 LYS A 70 3.664 -4.060 -10.389 1.00 0.00 H new ATOM 0 HE2 LYS A 70 6.198 -5.697 -9.870 1.00 0.00 H new ATOM 0 HE3 LYS A 70 4.841 -6.271 -10.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 6.412 -5.414 -12.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 5.166 -4.262 -12.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 6.622 -3.985 -11.417 1.00 0.00 H new ATOM 1081 N ARG A 71 3.683 -3.982 -5.056 1.00 0.00 N ATOM 1082 CA ARG A 71 4.430 -4.427 -3.868 1.00 0.00 C ATOM 1083 C ARG A 71 3.509 -5.170 -2.878 1.00 0.00 C ATOM 1084 O ARG A 71 3.838 -6.262 -2.413 1.00 0.00 O ATOM 1085 CB ARG A 71 5.073 -3.181 -3.215 1.00 0.00 C ATOM 1086 CG ARG A 71 6.508 -3.416 -2.730 1.00 0.00 C ATOM 1087 CD ARG A 71 7.518 -3.340 -3.885 1.00 0.00 C ATOM 1088 NE ARG A 71 7.958 -1.955 -4.107 1.00 0.00 N ATOM 1089 CZ ARG A 71 7.590 -1.147 -5.117 1.00 0.00 C ATOM 1090 NH1 ARG A 71 6.854 -1.596 -6.145 1.00 0.00 N ATOM 1091 NH2 ARG A 71 7.967 0.141 -5.096 1.00 0.00 N ATOM 0 H ARG A 71 2.763 -3.612 -4.816 1.00 0.00 H new ATOM 0 HA ARG A 71 5.207 -5.134 -4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 71 5.071 -2.362 -3.934 1.00 0.00 H new ATOM 0 HB3 ARG A 71 4.460 -2.866 -2.371 1.00 0.00 H new ATOM 0 HG2 ARG A 71 6.763 -2.673 -1.974 1.00 0.00 H new ATOM 0 HG3 ARG A 71 6.575 -4.393 -2.252 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.380 -3.968 -3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.065 -3.732 -4.796 1.00 0.00 H new ATOM 0 HE ARG A 71 8.609 -1.567 -3.425 1.00 0.00 H new ATOM 0 HH11 ARG A 71 6.560 -2.572 -6.173 1.00 0.00 H new ATOM 0 HH12 ARG A 71 6.589 -0.961 -6.898 1.00 0.00 H new ATOM 0 HH21 ARG A 71 8.526 0.496 -4.320 1.00 0.00 H new ATOM 0 HH22 ARG A 71 7.695 0.765 -5.856 1.00 0.00 H new ATOM 1105 N CYS A 72 2.349 -4.559 -2.548 1.00 0.00 N ATOM 1106 CA CYS A 72 1.372 -5.048 -1.565 1.00 0.00 C ATOM 1107 C CYS A 72 0.269 -5.885 -2.249 1.00 0.00 C ATOM 1108 O CYS A 72 0.218 -7.104 -2.079 1.00 0.00 O ATOM 1109 CB CYS A 72 0.782 -3.858 -0.777 1.00 0.00 C ATOM 1110 SG CYS A 72 2.093 -2.793 -0.107 1.00 0.00 S ATOM 0 H CYS A 72 2.062 -3.680 -2.978 1.00 0.00 H new ATOM 0 HA CYS A 72 1.878 -5.707 -0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 72 0.134 -3.273 -1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 72 0.162 -4.231 0.038 1.00 0.00 H new ATOM 0 HG CYS A 72 1.680 -2.237 0.993 1.00 0.00 H new ATOM 1115 N GLN A 73 -0.603 -5.226 -3.037 1.00 0.00 N ATOM 1116 CA GLN A 73 -1.740 -5.842 -3.736 1.00 0.00 C ATOM 1117 C GLN A 73 -1.230 -6.755 -4.883 1.00 0.00 C ATOM 1118 O GLN A 73 -0.473 -6.269 -5.726 1.00 0.00 O ATOM 1119 CB GLN A 73 -2.631 -4.707 -4.282 1.00 0.00 C ATOM 1120 CG GLN A 73 -4.094 -4.755 -3.803 1.00 0.00 C ATOM 1121 CD GLN A 73 -4.668 -6.161 -3.575 1.00 0.00 C ATOM 1122 OE1 GLN A 73 -4.517 -6.712 -2.488 1.00 0.00 O ATOM 1123 NE2 GLN A 73 -5.331 -6.752 -4.577 1.00 0.00 N ATOM 0 H GLN A 73 -0.531 -4.223 -3.207 1.00 0.00 H new ATOM 0 HA GLN A 73 -2.318 -6.467 -3.055 1.00 0.00 H new ATOM 0 HB2 GLN A 73 -2.198 -3.750 -3.990 1.00 0.00 H new ATOM 0 HB3 GLN A 73 -2.617 -4.744 -5.371 1.00 0.00 H new ATOM 0 HG2 GLN A 73 -4.172 -4.194 -2.872 1.00 0.00 H new ATOM 0 HG3 GLN A 73 -4.716 -4.242 -4.537 1.00 0.00 H new ATOM 0 HE21 GLN A 73 -5.441 -6.271 -5.469 1.00 0.00 H new ATOM 0 HE22 GLN A 73 -5.726 -7.684 -4.448 1.00 0.00 H new