USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 479 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 58 ASN : amide:sc= 0.819 K(o=0.74,f=-0.062) USER MOD Set 1.2: A 60 TYR OH : rot 30:sc= -0.0762 USER MOD Set 2.1: A 30 CYS SG : rot -166:sc= 2.27 USER MOD Set 2.2: A 33 CYS SG : rot 135:sc= 1.98 USER MOD Set 2.3: A 35 GLN : amide:sc= -2.29! C(o=1.2!,f=-7.3!) USER MOD Set 2.4: A 63 CYS SG : rot 3:sc= -3.18! USER MOD Set 2.5: A 65 LYS NZ :NH3+ 150:sc= 2.41 (180deg=0) USER MOD Set 3.1: A 24 HIS : no HD1:sc= -2.14 K(o=-1.8,f=-6.4!) USER MOD Set 3.2: A 43 TYR OH : rot -5:sc= 0.309 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 16 CYS SG : rot 62:sc= 1.22 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 21 THR OG1 : rot 154:sc= -0.102 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -167:sc= -0.022 (180deg=-0.215) USER MOD Single : A 36 GLN : amide:sc= -0.231 X(o=-0.23,f=0) USER MOD Single : A 51 CYS SG : rot 180:sc= 0.0529 USER MOD Single : A 54 TYR OH : rot 46:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.600 2.973 -6.828 1.00 0.00 N ATOM 157 CA PRO A 9 64.884 3.575 -7.256 1.00 0.00 C ATOM 158 C PRO A 9 66.053 2.661 -6.943 1.00 0.00 C ATOM 159 O PRO A 9 65.876 1.476 -6.720 1.00 0.00 O ATOM 160 CB PRO A 9 65.011 4.797 -6.353 1.00 0.00 C ATOM 161 CG PRO A 9 64.246 4.459 -5.142 1.00 0.00 C ATOM 162 CD PRO A 9 63.147 3.521 -5.534 1.00 0.00 C ATOM 0 HA PRO A 9 64.896 3.779 -8.327 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.054 5.005 -6.115 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.611 5.688 -6.837 1.00 0.00 H new ATOM 0 HG2 PRO A 9 64.895 3.996 -4.399 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.834 5.360 -4.688 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.008 2.734 -4.792 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.193 4.040 -5.631 1.00 0.00 H new ATOM 170 N ARG A 10 67.249 3.199 -6.965 1.00 0.00 N ATOM 171 CA ARG A 10 68.390 2.501 -6.478 1.00 0.00 C ATOM 172 C ARG A 10 69.077 3.349 -5.446 1.00 0.00 C ATOM 173 O ARG A 10 70.122 2.982 -4.927 1.00 0.00 O ATOM 174 CB ARG A 10 69.351 2.152 -7.589 1.00 0.00 C ATOM 175 CG ARG A 10 68.835 1.134 -8.587 1.00 0.00 C ATOM 176 CD ARG A 10 68.325 -0.125 -7.911 1.00 0.00 C ATOM 177 NE ARG A 10 67.877 -1.141 -8.875 1.00 0.00 N ATOM 178 CZ ARG A 10 66.593 -1.433 -9.151 1.00 0.00 C ATOM 179 NH1 ARG A 10 65.605 -0.700 -8.619 1.00 0.00 N ATOM 180 NH2 ARG A 10 66.302 -2.441 -9.977 1.00 0.00 N ATOM 0 H ARG A 10 67.447 4.133 -7.323 1.00 0.00 H new ATOM 0 HA ARG A 10 68.057 1.563 -6.033 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.610 3.065 -8.125 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.271 1.770 -7.146 1.00 0.00 H new ATOM 0 HG2 ARG A 10 68.032 1.579 -9.175 1.00 0.00 H new ATOM 0 HG3 ARG A 10 69.633 0.873 -9.282 1.00 0.00 H new ATOM 0 HD2 ARG A 10 69.115 -0.544 -7.288 1.00 0.00 H new ATOM 0 HD3 ARG A 10 67.498 0.132 -7.248 1.00 0.00 H new ATOM 0 HE ARG A 10 68.596 -1.665 -9.373 1.00 0.00 H new ATOM 0 HH11 ARG A 10 65.825 0.082 -8.003 1.00 0.00 H new ATOM 0 HH12 ARG A 10 64.633 -0.924 -8.831 1.00 0.00 H new ATOM 0 HH21 ARG A 10 67.053 -2.988 -10.398 1.00 0.00 H new ATOM 0 HH22 ARG A 10 65.329 -2.664 -10.187 1.00 0.00 H new ATOM 194 N LYS A 11 68.476 4.487 -5.139 1.00 0.00 N ATOM 195 CA LYS A 11 69.033 5.375 -4.176 1.00 0.00 C ATOM 196 C LYS A 11 68.157 5.378 -2.963 1.00 0.00 C ATOM 197 O LYS A 11 66.924 5.421 -3.079 1.00 0.00 O ATOM 198 CB LYS A 11 69.091 6.779 -4.728 1.00 0.00 C ATOM 199 CG LYS A 11 69.807 6.904 -6.060 1.00 0.00 C ATOM 200 CD LYS A 11 71.306 6.803 -5.888 1.00 0.00 C ATOM 201 CE LYS A 11 72.028 6.971 -7.209 1.00 0.00 C ATOM 202 NZ LYS A 11 73.491 6.978 -7.033 1.00 0.00 N ATOM 0 H LYS A 11 67.600 4.804 -5.554 1.00 0.00 H new ATOM 0 HA LYS A 11 70.041 5.044 -3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.074 7.154 -4.841 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.588 7.421 -4.001 1.00 0.00 H new ATOM 0 HG2 LYS A 11 69.463 6.121 -6.736 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.555 7.858 -6.523 1.00 0.00 H new ATOM 0 HD2 LYS A 11 71.645 7.566 -5.187 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.559 5.836 -5.454 1.00 0.00 H new ATOM 0 HE2 LYS A 11 71.746 6.162 -7.883 1.00 0.00 H new ATOM 0 HE3 LYS A 11 71.714 7.902 -7.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 73.951 7.095 -7.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 73.762 7.765 -6.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 73.794 6.079 -6.607 1.00 0.00 H new ATOM 216 N LEU A 12 68.780 5.359 -1.835 1.00 0.00 N ATOM 217 CA LEU A 12 68.125 5.376 -0.554 1.00 0.00 C ATOM 218 C LEU A 12 67.214 6.606 -0.319 1.00 0.00 C ATOM 219 O LEU A 12 66.032 6.431 -0.018 1.00 0.00 O ATOM 220 CB LEU A 12 69.153 5.244 0.561 1.00 0.00 C ATOM 221 CG LEU A 12 68.636 5.507 1.958 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.574 4.518 2.335 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.744 5.443 2.934 1.00 0.00 C ATOM 0 H LEU A 12 69.797 5.330 -1.767 1.00 0.00 H new ATOM 0 HA LEU A 12 67.455 4.516 -0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.569 4.237 0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 12 69.972 5.934 0.360 1.00 0.00 H new ATOM 0 HG LEU A 12 68.200 6.506 1.971 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.220 4.731 3.344 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.742 4.594 1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.987 3.510 2.300 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.358 5.634 3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.199 4.453 2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.493 6.195 2.684 1.00 0.00 H new ATOM 235 N PRO A 13 67.707 7.861 -0.479 1.00 0.00 N ATOM 236 CA PRO A 13 66.906 9.043 -0.147 1.00 0.00 C ATOM 237 C PRO A 13 65.721 9.189 -1.112 1.00 0.00 C ATOM 238 O PRO A 13 64.622 9.612 -0.736 1.00 0.00 O ATOM 239 CB PRO A 13 67.925 10.184 -0.267 1.00 0.00 C ATOM 240 CG PRO A 13 68.890 9.712 -1.283 1.00 0.00 C ATOM 241 CD PRO A 13 69.033 8.245 -1.037 1.00 0.00 C ATOM 0 HA PRO A 13 66.443 9.009 0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.446 11.113 -0.576 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.416 10.380 0.686 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.527 9.908 -2.292 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.848 10.223 -1.184 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.255 7.703 -1.956 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.841 8.031 -0.337 1.00 0.00 H new ATOM 249 N GLN A 14 65.960 8.792 -2.342 1.00 0.00 N ATOM 250 CA GLN A 14 64.964 8.777 -3.375 1.00 0.00 C ATOM 251 C GLN A 14 63.878 7.732 -3.054 1.00 0.00 C ATOM 252 O GLN A 14 62.706 7.950 -3.300 1.00 0.00 O ATOM 253 CB GLN A 14 65.636 8.472 -4.707 1.00 0.00 C ATOM 254 CG GLN A 14 64.716 8.599 -5.886 1.00 0.00 C ATOM 255 CD GLN A 14 65.409 8.419 -7.225 1.00 0.00 C ATOM 256 OE1 GLN A 14 66.484 7.674 -7.255 1.00 0.00 O flip ATOM 257 NE2 GLN A 14 64.988 8.974 -8.228 1.00 0.00 N flip ATOM 0 H GLN A 14 66.875 8.464 -2.653 1.00 0.00 H new ATOM 0 HA GLN A 14 64.480 9.752 -3.435 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.481 9.147 -4.841 1.00 0.00 H new ATOM 0 HB3 GLN A 14 66.039 7.460 -4.678 1.00 0.00 H new ATOM 0 HG2 GLN A 14 63.921 7.859 -5.796 1.00 0.00 H new ATOM 0 HG3 GLN A 14 64.242 9.580 -5.861 1.00 0.00 H new ATOM 0 HE21 GLN A 14 64.147 9.550 -8.178 1.00 0.00 H new ATOM 0 HE22 GLN A 14 65.477 8.862 -9.116 1.00 0.00 H new ATOM 266 N LEU A 15 64.283 6.603 -2.496 1.00 0.00 N ATOM 267 CA LEU A 15 63.360 5.569 -2.096 1.00 0.00 C ATOM 268 C LEU A 15 62.489 6.034 -0.965 1.00 0.00 C ATOM 269 O LEU A 15 61.309 5.731 -0.918 1.00 0.00 O ATOM 270 CB LEU A 15 64.128 4.368 -1.649 1.00 0.00 C ATOM 271 CG LEU A 15 63.318 3.233 -1.098 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.353 2.688 -2.131 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.245 2.185 -0.648 1.00 0.00 C ATOM 0 H LEU A 15 65.262 6.383 -2.310 1.00 0.00 H new ATOM 0 HA LEU A 15 62.728 5.324 -2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.707 3.997 -2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.842 4.681 -0.887 1.00 0.00 H new ATOM 0 HG LEU A 15 62.717 3.589 -0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.782 1.867 -1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.671 3.478 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 15 62.911 2.326 -2.995 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.678 1.347 -0.242 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.845 1.843 -1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.901 2.587 0.124 1.00 0.00 H new ATOM 285 N CYS A 16 63.073 6.762 -0.065 1.00 0.00 N ATOM 286 CA CYS A 16 62.350 7.301 1.077 1.00 0.00 C ATOM 287 C CYS A 16 61.167 8.161 0.595 1.00 0.00 C ATOM 288 O CYS A 16 60.093 8.131 1.180 1.00 0.00 O ATOM 289 CB CYS A 16 63.301 8.107 1.949 1.00 0.00 C ATOM 290 SG CYS A 16 64.703 7.157 2.580 1.00 0.00 S ATOM 0 H CYS A 16 64.063 7.007 -0.088 1.00 0.00 H new ATOM 0 HA CYS A 16 61.947 6.483 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.678 8.952 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.745 8.518 2.792 1.00 0.00 H new ATOM 0 HG CYS A 16 65.414 6.719 1.584 1.00 0.00 H new ATOM 296 N THR A 17 61.384 8.852 -0.512 1.00 0.00 N ATOM 297 CA THR A 17 60.376 9.649 -1.201 1.00 0.00 C ATOM 298 C THR A 17 59.161 8.781 -1.594 1.00 0.00 C ATOM 299 O THR A 17 57.994 9.179 -1.463 1.00 0.00 O ATOM 300 CB THR A 17 61.028 10.263 -2.461 1.00 0.00 C ATOM 301 OG1 THR A 17 61.938 11.320 -2.106 1.00 0.00 O ATOM 302 CG2 THR A 17 60.030 10.701 -3.523 1.00 0.00 C ATOM 0 H THR A 17 62.294 8.876 -0.972 1.00 0.00 H new ATOM 0 HA THR A 17 60.015 10.437 -0.540 1.00 0.00 H new ATOM 0 HB THR A 17 61.599 9.461 -2.928 1.00 0.00 H new ATOM 0 HG1 THR A 17 62.340 11.692 -2.919 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.566 11.121 -4.374 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.446 9.841 -3.850 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.363 11.455 -3.106 1.00 0.00 H new ATOM 310 N GLU A 18 59.461 7.593 -2.016 1.00 0.00 N ATOM 311 CA GLU A 18 58.493 6.635 -2.447 1.00 0.00 C ATOM 312 C GLU A 18 57.655 6.139 -1.286 1.00 0.00 C ATOM 313 O GLU A 18 56.430 6.073 -1.365 1.00 0.00 O ATOM 314 CB GLU A 18 59.230 5.540 -3.093 1.00 0.00 C ATOM 315 CG GLU A 18 59.909 6.002 -4.360 1.00 0.00 C ATOM 316 CD GLU A 18 58.960 6.610 -5.369 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.349 5.865 -6.153 1.00 0.00 O ATOM 318 OE2 GLU A 18 58.827 7.855 -5.414 1.00 0.00 O ATOM 0 H GLU A 18 60.421 7.252 -2.072 1.00 0.00 H new ATOM 0 HA GLU A 18 57.792 7.085 -3.150 1.00 0.00 H new ATOM 0 HB2 GLU A 18 59.975 5.145 -2.403 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.544 4.724 -3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.674 6.735 -4.105 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.419 5.155 -4.818 1.00 0.00 H new ATOM 325 N LEU A 19 58.330 5.799 -0.214 1.00 0.00 N ATOM 326 CA LEU A 19 57.702 5.472 1.044 1.00 0.00 C ATOM 327 C LEU A 19 57.081 6.690 1.730 1.00 0.00 C ATOM 328 O LEU A 19 56.491 6.543 2.814 1.00 0.00 O ATOM 329 CB LEU A 19 58.710 4.836 1.986 1.00 0.00 C ATOM 330 CG LEU A 19 59.151 3.412 1.706 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.308 3.370 0.748 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.505 2.738 2.981 1.00 0.00 C ATOM 0 H LEU A 19 59.348 5.741 -0.191 1.00 0.00 H new ATOM 0 HA LEU A 19 56.899 4.771 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.600 5.465 1.995 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.290 4.863 2.991 1.00 0.00 H new ATOM 0 HG LEU A 19 58.321 2.883 1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.597 2.334 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 19 60.016 3.831 -0.195 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.152 3.914 1.172 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.821 1.715 2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.318 3.279 3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.636 2.724 3.639 1.00 0.00 H new ATOM 344 N GLN A 20 57.226 7.878 1.119 1.00 0.00 N ATOM 345 CA GLN A 20 56.660 9.135 1.632 1.00 0.00 C ATOM 346 C GLN A 20 57.255 9.505 2.983 1.00 0.00 C ATOM 347 O GLN A 20 56.643 10.225 3.766 1.00 0.00 O ATOM 348 CB GLN A 20 55.141 9.018 1.749 1.00 0.00 C ATOM 349 CG GLN A 20 54.409 8.933 0.431 1.00 0.00 C ATOM 350 CD GLN A 20 52.905 8.954 0.606 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.366 8.495 1.625 1.00 0.00 O ATOM 352 NE2 GLN A 20 52.220 9.496 -0.357 1.00 0.00 N ATOM 0 H GLN A 20 57.744 7.993 0.248 1.00 0.00 H new ATOM 0 HA GLN A 20 56.911 9.926 0.925 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.903 8.132 2.338 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.766 9.879 2.302 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.710 9.766 -0.204 1.00 0.00 H new ATOM 0 HG3 GLN A 20 54.700 8.018 -0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 20 52.699 9.863 -1.180 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.204 9.555 -0.290 1.00 0.00 H new ATOM 361 N THR A 21 58.457 9.084 3.218 1.00 0.00 N ATOM 362 CA THR A 21 59.070 9.271 4.490 1.00 0.00 C ATOM 363 C THR A 21 60.562 9.622 4.296 1.00 0.00 C ATOM 364 O THR A 21 60.968 10.006 3.204 1.00 0.00 O ATOM 365 CB THR A 21 58.890 7.981 5.342 1.00 0.00 C ATOM 366 OG1 THR A 21 59.225 8.230 6.707 1.00 0.00 O ATOM 367 CG2 THR A 21 59.749 6.833 4.805 1.00 0.00 C ATOM 0 H THR A 21 59.039 8.602 2.533 1.00 0.00 H new ATOM 0 HA THR A 21 58.597 10.097 5.021 1.00 0.00 H new ATOM 0 HB THR A 21 57.842 7.689 5.275 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.738 7.604 7.283 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.600 5.947 5.423 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.460 6.612 3.778 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.800 7.121 4.832 1.00 0.00 H new ATOM 375 N THR A 22 61.353 9.536 5.342 1.00 0.00 N ATOM 376 CA THR A 22 62.755 9.821 5.239 1.00 0.00 C ATOM 377 C THR A 22 63.567 8.607 5.731 1.00 0.00 C ATOM 378 O THR A 22 62.990 7.639 6.259 1.00 0.00 O ATOM 379 CB THR A 22 63.107 11.043 6.100 1.00 0.00 C ATOM 380 OG1 THR A 22 61.963 11.907 6.164 1.00 0.00 O ATOM 381 CG2 THR A 22 64.221 11.817 5.433 1.00 0.00 C ATOM 0 H THR A 22 61.041 9.269 6.276 1.00 0.00 H new ATOM 0 HA THR A 22 62.997 10.030 4.197 1.00 0.00 H new ATOM 0 HB THR A 22 63.408 10.712 7.094 1.00 0.00 H new ATOM 0 HG1 THR A 22 62.175 12.691 6.713 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.475 12.686 6.040 1.00 0.00 H new ATOM 0 HG22 THR A 22 65.098 11.177 5.330 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.895 12.147 4.447 1.00 0.00 H new ATOM 389 N ILE A 23 64.904 8.684 5.594 1.00 0.00 N ATOM 390 CA ILE A 23 65.860 7.654 6.027 1.00 0.00 C ATOM 391 C ILE A 23 65.663 7.270 7.495 1.00 0.00 C ATOM 392 O ILE A 23 65.959 6.167 7.937 1.00 0.00 O ATOM 393 CB ILE A 23 67.288 8.195 5.936 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.527 8.801 4.579 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.288 7.075 6.201 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.968 9.082 4.267 1.00 0.00 C ATOM 0 H ILE A 23 65.360 9.490 5.166 1.00 0.00 H new ATOM 0 HA ILE A 23 65.694 6.794 5.378 1.00 0.00 H new ATOM 0 HB ILE A 23 67.422 8.970 6.691 1.00 0.00 H new ATOM 0 HG12 ILE A 23 67.129 8.128 3.820 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.965 9.732 4.507 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.302 7.469 6.134 1.00 0.00 H new ATOM 0 HG22 ILE A 23 68.122 6.668 7.198 1.00 0.00 H new ATOM 0 HG23 ILE A 23 68.156 6.286 5.460 1.00 0.00 H new ATOM 0 HD11 ILE A 23 69.046 9.517 3.271 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.370 9.781 5.001 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.536 8.152 4.303 1.00 0.00 H new ATOM 408 N HIS A 24 65.132 8.203 8.198 1.00 0.00 N ATOM 409 CA HIS A 24 65.012 8.217 9.628 1.00 0.00 C ATOM 410 C HIS A 24 63.840 7.373 10.067 1.00 0.00 C ATOM 411 O HIS A 24 63.651 7.125 11.254 1.00 0.00 O ATOM 412 CB HIS A 24 64.779 9.685 10.047 1.00 0.00 C ATOM 413 CG HIS A 24 65.615 10.679 9.275 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.773 10.338 8.632 1.00 0.00 N ATOM 415 CD2 HIS A 24 65.329 11.905 8.884 1.00 0.00 C ATOM 416 CE1 HIS A 24 67.140 11.330 7.843 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.293 12.338 7.965 1.00 0.00 N ATOM 0 H HIS A 24 64.739 9.040 7.768 1.00 0.00 H new ATOM 0 HA HIS A 24 65.911 7.810 10.091 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.725 9.929 9.913 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.997 9.789 11.110 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.483 12.485 9.220 1.00 0.00 H new ATOM 0 HE1 HIS A 24 68.003 11.320 7.194 1.00 0.00 H new ATOM 0 HE2 HIS A 24 66.333 13.240 7.490 1.00 0.00 H new ATOM 425 N ASP A 25 63.069 6.936 9.106 1.00 0.00 N ATOM 426 CA ASP A 25 61.859 6.183 9.368 1.00 0.00 C ATOM 427 C ASP A 25 61.764 4.940 8.489 1.00 0.00 C ATOM 428 O ASP A 25 61.294 3.893 8.940 1.00 0.00 O ATOM 429 CB ASP A 25 60.659 7.075 9.113 1.00 0.00 C ATOM 430 CG ASP A 25 59.334 6.340 9.269 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.934 6.007 10.404 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.662 6.088 8.245 1.00 0.00 O ATOM 0 H ASP A 25 63.258 7.090 8.116 1.00 0.00 H new ATOM 0 HA ASP A 25 61.880 5.854 10.407 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.685 7.918 9.804 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.725 7.486 8.106 1.00 0.00 H new ATOM 437 N ILE A 26 62.224 5.072 7.243 1.00 0.00 N ATOM 438 CA ILE A 26 62.176 4.007 6.226 1.00 0.00 C ATOM 439 C ILE A 26 62.609 2.638 6.731 1.00 0.00 C ATOM 440 O ILE A 26 63.646 2.486 7.408 1.00 0.00 O ATOM 441 CB ILE A 26 63.022 4.377 4.972 1.00 0.00 C ATOM 442 CG1 ILE A 26 63.020 3.230 3.957 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.457 4.686 5.376 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.651 3.562 2.642 1.00 0.00 C ATOM 0 H ILE A 26 62.648 5.935 6.902 1.00 0.00 H new ATOM 0 HA ILE A 26 61.122 3.932 5.960 1.00 0.00 H new ATOM 0 HB ILE A 26 62.574 5.258 4.513 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.542 2.377 4.391 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.990 2.918 3.783 1.00 0.00 H new ATOM 0 HG21 ILE A 26 65.037 4.943 4.490 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.466 5.525 6.072 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.896 3.812 5.856 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.605 2.692 1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 26 63.116 4.393 2.181 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.692 3.843 2.799 1.00 0.00 H new ATOM 456 N ILE A 27 61.807 1.662 6.441 1.00 0.00 N ATOM 457 CA ILE A 27 62.149 0.345 6.741 1.00 0.00 C ATOM 458 C ILE A 27 62.784 -0.283 5.566 1.00 0.00 C ATOM 459 O ILE A 27 62.164 -0.499 4.524 1.00 0.00 O ATOM 460 CB ILE A 27 60.982 -0.466 7.305 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.505 0.155 8.630 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.366 -1.926 7.483 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.547 0.171 9.742 1.00 0.00 C ATOM 0 H ILE A 27 60.900 1.777 5.989 1.00 0.00 H new ATOM 0 HA ILE A 27 62.878 0.359 7.551 1.00 0.00 H new ATOM 0 HB ILE A 27 60.157 -0.435 6.593 1.00 0.00 H new ATOM 0 HG12 ILE A 27 60.182 1.179 8.439 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.631 -0.395 8.979 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.517 -2.479 7.885 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.650 -2.348 6.519 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.207 -2.000 8.173 1.00 0.00 H new ATOM 0 HD11 ILE A 27 61.119 0.627 10.635 1.00 0.00 H new ATOM 0 HD12 ILE A 27 61.854 -0.850 9.967 1.00 0.00 H new ATOM 0 HD13 ILE A 27 62.414 0.748 9.420 1.00 0.00 H new ATOM 475 N LEU A 28 64.033 -0.521 5.735 1.00 0.00 N ATOM 476 CA LEU A 28 64.837 -1.084 4.760 1.00 0.00 C ATOM 477 C LEU A 28 65.490 -2.241 5.354 1.00 0.00 C ATOM 478 O LEU A 28 66.043 -2.113 6.478 1.00 0.00 O ATOM 479 CB LEU A 28 65.885 -0.094 4.375 1.00 0.00 C ATOM 480 CG LEU A 28 66.019 0.045 2.909 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.642 0.319 2.361 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.953 1.161 2.584 1.00 0.00 C ATOM 0 H LEU A 28 64.527 -0.313 6.602 1.00 0.00 H new ATOM 0 HA LEU A 28 64.253 -1.366 3.884 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.641 0.876 4.808 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.842 -0.400 4.797 1.00 0.00 H new ATOM 0 HG LEU A 28 66.429 -0.862 2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.697 0.429 1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.980 -0.511 2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.252 1.238 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 28 67.045 1.255 1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.565 2.092 2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.932 0.953 3.015 1.00 0.00 H new ATOM 494 N GLU A 29 65.464 -3.371 4.727 1.00 0.00 N ATOM 495 CA GLU A 29 66.188 -4.430 5.416 1.00 0.00 C ATOM 496 C GLU A 29 67.394 -4.885 4.730 1.00 0.00 C ATOM 497 O GLU A 29 67.811 -4.233 3.842 1.00 0.00 O ATOM 498 CB GLU A 29 65.406 -5.542 6.011 1.00 0.00 C ATOM 499 CG GLU A 29 64.501 -6.297 5.200 1.00 0.00 C ATOM 500 CD GLU A 29 63.105 -5.695 5.155 1.00 0.00 C ATOM 501 OE1 GLU A 29 62.876 -4.692 4.475 1.00 0.00 O ATOM 502 OE2 GLU A 29 62.188 -6.250 5.817 1.00 0.00 O ATOM 0 H GLU A 29 65.011 -3.591 3.840 1.00 0.00 H new ATOM 0 HA GLU A 29 66.512 -3.884 6.302 1.00 0.00 H new ATOM 0 HB2 GLU A 29 66.119 -6.245 6.441 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.830 -5.126 6.838 1.00 0.00 H new ATOM 0 HG2 GLU A 29 64.896 -6.361 4.186 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.440 -7.315 5.584 1.00 0.00 H new ATOM 509 N CYS A 30 68.096 -5.881 5.247 1.00 0.00 N ATOM 510 CA CYS A 30 69.097 -6.440 4.458 1.00 0.00 C ATOM 511 C CYS A 30 68.453 -7.260 3.401 1.00 0.00 C ATOM 512 O CYS A 30 67.566 -8.072 3.659 1.00 0.00 O ATOM 513 CB CYS A 30 70.087 -7.317 5.203 1.00 0.00 C ATOM 514 SG CYS A 30 71.550 -7.713 4.156 1.00 0.00 S ATOM 0 H CYS A 30 67.974 -6.283 6.176 1.00 0.00 H new ATOM 0 HA CYS A 30 69.672 -5.604 4.061 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.413 -6.810 6.111 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.597 -8.241 5.512 1.00 0.00 H new ATOM 0 HG CYS A 30 72.218 -8.690 4.695 1.00 0.00 H new ATOM 519 N VAL A 31 68.885 -7.028 2.248 1.00 0.00 N ATOM 520 CA VAL A 31 68.520 -7.789 1.108 1.00 0.00 C ATOM 521 C VAL A 31 69.043 -9.222 1.293 1.00 0.00 C ATOM 522 O VAL A 31 68.372 -10.167 1.038 1.00 0.00 O ATOM 523 CB VAL A 31 69.132 -7.095 -0.153 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.527 -6.757 0.091 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.062 -7.919 -1.393 1.00 0.00 C ATOM 0 H VAL A 31 69.535 -6.270 2.041 1.00 0.00 H new ATOM 0 HA VAL A 31 67.439 -7.841 0.979 1.00 0.00 H new ATOM 0 HB VAL A 31 68.526 -6.204 -0.318 1.00 0.00 H new ATOM 0 HG11 VAL A 31 70.944 -6.274 -0.793 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.594 -6.078 0.941 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.089 -7.665 0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.507 -7.368 -2.222 1.00 0.00 H new ATOM 0 HG22 VAL A 31 69.608 -8.850 -1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.020 -8.142 -1.623 1.00 0.00 H new ATOM 535 N TYR A 32 70.184 -9.340 1.867 1.00 0.00 N ATOM 536 CA TYR A 32 70.853 -10.603 1.963 1.00 0.00 C ATOM 537 C TYR A 32 70.532 -11.334 3.256 1.00 0.00 C ATOM 538 O TYR A 32 70.363 -12.554 3.248 1.00 0.00 O ATOM 539 CB TYR A 32 72.359 -10.409 1.797 1.00 0.00 C ATOM 540 CG TYR A 32 72.680 -9.618 0.558 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.073 -9.943 -0.653 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.529 -8.507 0.604 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.298 -9.220 -1.772 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.774 -7.746 -0.529 1.00 0.00 C ATOM 545 CZ TYR A 32 73.154 -8.112 -1.731 1.00 0.00 C ATOM 546 OH TYR A 32 73.378 -7.377 -2.877 1.00 0.00 O ATOM 0 H TYR A 32 70.691 -8.562 2.289 1.00 0.00 H new ATOM 0 HA TYR A 32 70.485 -11.235 1.155 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.759 -9.896 2.671 1.00 0.00 H new ATOM 0 HB3 TYR A 32 72.849 -11.381 1.746 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.407 -10.792 -0.698 1.00 0.00 H new ATOM 0 HD2 TYR A 32 74.001 -8.238 1.537 1.00 0.00 H new ATOM 0 HE1 TYR A 32 71.817 -9.497 -2.699 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.429 -6.889 -0.486 1.00 0.00 H new ATOM 0 HH TYR A 32 73.995 -6.642 -2.679 1.00 0.00 H new ATOM 556 N CYS A 33 70.413 -10.602 4.353 1.00 0.00 N ATOM 557 CA CYS A 33 70.188 -11.227 5.648 1.00 0.00 C ATOM 558 C CYS A 33 68.718 -11.127 6.104 1.00 0.00 C ATOM 559 O CYS A 33 68.300 -11.827 7.028 1.00 0.00 O ATOM 560 CB CYS A 33 71.085 -10.595 6.687 1.00 0.00 C ATOM 561 SG CYS A 33 72.840 -10.529 6.246 1.00 0.00 S ATOM 0 H CYS A 33 70.468 -9.584 4.374 1.00 0.00 H new ATOM 0 HA CYS A 33 70.426 -12.285 5.540 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.736 -9.580 6.878 1.00 0.00 H new ATOM 0 HB3 CYS A 33 70.981 -11.149 7.620 1.00 0.00 H new ATOM 0 HG CYS A 33 73.312 -9.349 6.519 1.00 0.00 H new ATOM 566 N LYS A 34 67.965 -10.266 5.452 1.00 0.00 N ATOM 567 CA LYS A 34 66.564 -10.014 5.723 1.00 0.00 C ATOM 568 C LYS A 34 66.208 -9.290 7.028 1.00 0.00 C ATOM 569 O LYS A 34 65.032 -8.998 7.240 1.00 0.00 O ATOM 570 CB LYS A 34 65.686 -11.226 5.477 1.00 0.00 C ATOM 571 CG LYS A 34 65.400 -11.513 4.009 1.00 0.00 C ATOM 572 CD LYS A 34 66.616 -11.882 3.188 1.00 0.00 C ATOM 573 CE LYS A 34 66.236 -12.133 1.733 1.00 0.00 C ATOM 574 NZ LYS A 34 65.262 -13.228 1.571 1.00 0.00 N ATOM 0 H LYS A 34 68.327 -9.698 4.686 1.00 0.00 H new ATOM 0 HA LYS A 34 66.330 -9.261 4.970 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.164 -12.100 5.918 1.00 0.00 H new ATOM 0 HB3 LYS A 34 64.739 -11.084 5.997 1.00 0.00 H new ATOM 0 HG2 LYS A 34 64.676 -12.325 3.946 1.00 0.00 H new ATOM 0 HG3 LYS A 34 64.932 -10.634 3.566 1.00 0.00 H new ATOM 0 HD2 LYS A 34 67.353 -11.081 3.242 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.084 -12.774 3.605 1.00 0.00 H new ATOM 0 HE2 LYS A 34 65.820 -11.219 1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 34 67.136 -12.368 1.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 65.208 -13.499 0.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 65.564 -14.047 2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 64.326 -12.911 1.894 1.00 0.00 H new ATOM 588 N GLN A 35 67.156 -8.981 7.905 1.00 0.00 N ATOM 589 CA GLN A 35 66.806 -8.243 9.038 1.00 0.00 C ATOM 590 C GLN A 35 67.040 -6.760 8.802 1.00 0.00 C ATOM 591 O GLN A 35 67.977 -6.366 8.078 1.00 0.00 O ATOM 592 CB GLN A 35 67.493 -8.716 10.308 1.00 0.00 C ATOM 593 CG GLN A 35 68.987 -8.489 10.429 1.00 0.00 C ATOM 594 CD GLN A 35 69.844 -9.462 9.698 1.00 0.00 C ATOM 595 OE1 GLN A 35 70.943 -9.128 9.280 1.00 0.00 O ATOM 596 NE2 GLN A 35 69.375 -10.662 9.547 1.00 0.00 N ATOM 0 H GLN A 35 68.140 -9.238 7.828 1.00 0.00 H new ATOM 0 HA GLN A 35 65.742 -8.412 9.200 1.00 0.00 H new ATOM 0 HB2 GLN A 35 67.010 -8.225 11.153 1.00 0.00 H new ATOM 0 HB3 GLN A 35 67.307 -9.785 10.411 1.00 0.00 H new ATOM 0 HG2 GLN A 35 69.215 -7.487 10.067 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.257 -8.515 11.485 1.00 0.00 H new ATOM 0 HE21 GLN A 35 68.452 -10.899 9.912 1.00 0.00 H new ATOM 0 HE22 GLN A 35 69.929 -11.369 9.064 1.00 0.00 H new ATOM 605 N GLN A 36 66.174 -5.956 9.378 1.00 0.00 N ATOM 606 CA GLN A 36 66.182 -4.544 9.281 1.00 0.00 C ATOM 607 C GLN A 36 67.455 -3.944 9.776 1.00 0.00 C ATOM 608 O GLN A 36 68.004 -4.354 10.809 1.00 0.00 O ATOM 609 CB GLN A 36 64.997 -4.022 10.036 1.00 0.00 C ATOM 610 CG GLN A 36 63.703 -4.253 9.306 1.00 0.00 C ATOM 611 CD GLN A 36 62.455 -4.126 10.173 1.00 0.00 C ATOM 612 OE1 GLN A 36 61.456 -4.776 9.913 1.00 0.00 O ATOM 613 NE2 GLN A 36 62.495 -3.310 11.190 1.00 0.00 N ATOM 0 H GLN A 36 65.409 -6.307 9.955 1.00 0.00 H new ATOM 0 HA GLN A 36 66.116 -4.257 8.232 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.951 -4.504 11.012 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.125 -2.954 10.214 1.00 0.00 H new ATOM 0 HG2 GLN A 36 63.632 -3.541 8.484 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.723 -5.249 8.864 1.00 0.00 H new ATOM 0 HE21 GLN A 36 63.344 -2.779 11.384 1.00 0.00 H new ATOM 0 HE22 GLN A 36 61.678 -3.203 11.791 1.00 0.00 H new ATOM 622 N LEU A 37 67.942 -3.020 9.009 1.00 0.00 N ATOM 623 CA LEU A 37 69.149 -2.312 9.317 1.00 0.00 C ATOM 624 C LEU A 37 69.058 -1.462 10.546 1.00 0.00 C ATOM 625 O LEU A 37 67.984 -0.961 10.920 1.00 0.00 O ATOM 626 CB LEU A 37 69.610 -1.453 8.159 1.00 0.00 C ATOM 627 CG LEU A 37 70.582 -2.091 7.190 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.924 -3.176 6.370 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.241 -1.039 6.321 1.00 0.00 C ATOM 0 H LEU A 37 67.505 -2.730 8.134 1.00 0.00 H new ATOM 0 HA LEU A 37 69.881 -3.096 9.511 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.731 -1.134 7.600 1.00 0.00 H new ATOM 0 HB3 LEU A 37 70.073 -0.554 8.565 1.00 0.00 H new ATOM 0 HG LEU A 37 71.366 -2.576 7.771 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.654 -3.609 5.687 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.542 -3.952 7.033 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.100 -2.750 5.798 1.00 0.00 H new ATOM 0 HD21 LEU A 37 71.936 -1.519 5.632 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.478 -0.505 5.754 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.784 -0.334 6.951 1.00 0.00 H new ATOM 641 N LEU A 38 70.185 -1.348 11.193 1.00 0.00 N ATOM 642 CA LEU A 38 70.393 -0.463 12.267 1.00 0.00 C ATOM 643 C LEU A 38 70.323 0.914 11.644 1.00 0.00 C ATOM 644 O LEU A 38 70.919 1.106 10.589 1.00 0.00 O ATOM 645 CB LEU A 38 71.790 -0.709 12.754 1.00 0.00 C ATOM 646 CG LEU A 38 72.031 -0.652 14.234 1.00 0.00 C ATOM 647 CD1 LEU A 38 73.454 -1.071 14.519 1.00 0.00 C ATOM 648 CD2 LEU A 38 71.757 0.724 14.795 1.00 0.00 C ATOM 0 H LEU A 38 71.010 -1.902 10.963 1.00 0.00 H new ATOM 0 HA LEU A 38 69.683 -0.576 13.086 1.00 0.00 H new ATOM 0 HB2 LEU A 38 72.100 -1.692 12.401 1.00 0.00 H new ATOM 0 HB3 LEU A 38 72.445 0.021 12.279 1.00 0.00 H new ATOM 0 HG LEU A 38 71.340 -1.337 14.725 1.00 0.00 H new ATOM 0 HD11 LEU A 38 73.637 -1.032 15.593 1.00 0.00 H new ATOM 0 HD12 LEU A 38 73.613 -2.088 14.161 1.00 0.00 H new ATOM 0 HD13 LEU A 38 74.141 -0.396 14.009 1.00 0.00 H new ATOM 0 HD21 LEU A 38 71.943 0.723 15.869 1.00 0.00 H new ATOM 0 HD22 LEU A 38 72.412 1.450 14.314 1.00 0.00 H new ATOM 0 HD23 LEU A 38 70.718 0.993 14.607 1.00 0.00 H new ATOM 660 N ARG A 39 69.578 1.840 12.231 1.00 0.00 N ATOM 661 CA ARG A 39 69.381 3.165 11.638 1.00 0.00 C ATOM 662 C ARG A 39 70.717 3.825 11.239 1.00 0.00 C ATOM 663 O ARG A 39 70.791 4.508 10.221 1.00 0.00 O ATOM 664 CB ARG A 39 68.583 4.074 12.566 1.00 0.00 C ATOM 665 CG ARG A 39 68.134 5.363 11.917 1.00 0.00 C ATOM 666 CD ARG A 39 67.135 5.107 10.791 1.00 0.00 C ATOM 667 NE ARG A 39 65.924 4.396 11.250 1.00 0.00 N ATOM 668 CZ ARG A 39 65.053 3.761 10.448 1.00 0.00 C ATOM 669 NH1 ARG A 39 65.217 3.792 9.135 1.00 0.00 N ATOM 670 NH2 ARG A 39 64.005 3.126 10.969 1.00 0.00 N ATOM 0 H ARG A 39 69.097 1.702 13.120 1.00 0.00 H new ATOM 0 HA ARG A 39 68.804 3.020 10.725 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.707 3.534 12.924 1.00 0.00 H new ATOM 0 HB3 ARG A 39 69.191 4.310 13.440 1.00 0.00 H new ATOM 0 HG2 ARG A 39 67.679 6.010 12.667 1.00 0.00 H new ATOM 0 HG3 ARG A 39 69.001 5.893 11.522 1.00 0.00 H new ATOM 0 HD2 ARG A 39 66.845 6.059 10.346 1.00 0.00 H new ATOM 0 HD3 ARG A 39 67.619 4.523 10.008 1.00 0.00 H new ATOM 0 HE ARG A 39 65.735 4.386 12.252 1.00 0.00 H new ATOM 0 HH11 ARG A 39 66.005 4.298 8.731 1.00 0.00 H new ATOM 0 HH12 ARG A 39 64.555 3.310 8.527 1.00 0.00 H new ATOM 0 HH21 ARG A 39 63.862 3.121 11.979 1.00 0.00 H new ATOM 0 HH22 ARG A 39 63.345 2.645 10.358 1.00 0.00 H new ATOM 684 N ARG A 40 71.770 3.563 12.023 1.00 0.00 N ATOM 685 CA ARG A 40 73.106 4.022 11.727 1.00 0.00 C ATOM 686 C ARG A 40 73.565 3.511 10.356 1.00 0.00 C ATOM 687 O ARG A 40 73.974 4.288 9.506 1.00 0.00 O ATOM 688 CB ARG A 40 74.068 3.514 12.791 1.00 0.00 C ATOM 689 CG ARG A 40 73.806 3.994 14.209 1.00 0.00 C ATOM 690 CD ARG A 40 73.749 5.509 14.290 1.00 0.00 C ATOM 691 NE ARG A 40 74.969 6.142 13.776 1.00 0.00 N ATOM 692 CZ ARG A 40 75.082 7.432 13.454 1.00 0.00 C ATOM 693 NH1 ARG A 40 74.064 8.263 13.658 1.00 0.00 N ATOM 694 NH2 ARG A 40 76.216 7.892 12.939 1.00 0.00 N ATOM 0 H ARG A 40 71.704 3.021 12.885 1.00 0.00 H new ATOM 0 HA ARG A 40 73.100 5.112 11.716 1.00 0.00 H new ATOM 0 HB2 ARG A 40 74.041 2.424 12.787 1.00 0.00 H new ATOM 0 HB3 ARG A 40 75.079 3.809 12.510 1.00 0.00 H new ATOM 0 HG2 ARG A 40 72.865 3.575 14.566 1.00 0.00 H new ATOM 0 HG3 ARG A 40 74.591 3.624 14.869 1.00 0.00 H new ATOM 0 HD2 ARG A 40 72.890 5.869 13.724 1.00 0.00 H new ATOM 0 HD3 ARG A 40 73.596 5.809 15.327 1.00 0.00 H new ATOM 0 HE ARG A 40 75.792 5.552 13.656 1.00 0.00 H new ATOM 0 HH11 ARG A 40 73.194 7.915 14.061 1.00 0.00 H new ATOM 0 HH12 ARG A 40 74.153 9.249 13.411 1.00 0.00 H new ATOM 0 HH21 ARG A 40 77.002 7.259 12.789 1.00 0.00 H new ATOM 0 HH22 ARG A 40 76.301 8.878 12.693 1.00 0.00 H new ATOM 708 N GLU A 41 73.431 2.204 10.149 1.00 0.00 N ATOM 709 CA GLU A 41 73.835 1.547 8.899 1.00 0.00 C ATOM 710 C GLU A 41 72.975 2.061 7.737 1.00 0.00 C ATOM 711 O GLU A 41 73.427 2.143 6.595 1.00 0.00 O ATOM 712 CB GLU A 41 73.657 0.024 9.028 1.00 0.00 C ATOM 713 CG GLU A 41 74.341 -0.618 10.232 1.00 0.00 C ATOM 714 CD GLU A 41 75.802 -0.284 10.380 1.00 0.00 C ATOM 715 OE1 GLU A 41 76.609 -0.650 9.522 1.00 0.00 O ATOM 716 OE2 GLU A 41 76.170 0.351 11.393 1.00 0.00 O ATOM 0 H GLU A 41 73.039 1.565 10.841 1.00 0.00 H new ATOM 0 HA GLU A 41 74.883 1.775 8.703 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.591 -0.197 9.078 1.00 0.00 H new ATOM 0 HB3 GLU A 41 74.038 -0.447 8.122 1.00 0.00 H new ATOM 0 HG2 GLU A 41 73.818 -0.308 11.137 1.00 0.00 H new ATOM 0 HG3 GLU A 41 74.236 -1.700 10.158 1.00 0.00 H new ATOM 723 N VAL A 42 71.724 2.412 8.042 1.00 0.00 N ATOM 724 CA VAL A 42 70.830 2.962 7.032 1.00 0.00 C ATOM 725 C VAL A 42 71.373 4.336 6.588 1.00 0.00 C ATOM 726 O VAL A 42 71.369 4.653 5.414 1.00 0.00 O ATOM 727 CB VAL A 42 69.354 3.126 7.533 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.418 3.323 6.361 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.894 1.928 8.326 1.00 0.00 C ATOM 0 H VAL A 42 71.314 2.325 8.972 1.00 0.00 H new ATOM 0 HA VAL A 42 70.803 2.255 6.202 1.00 0.00 H new ATOM 0 HB VAL A 42 69.333 4.002 8.181 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.397 3.435 6.726 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.707 4.218 5.811 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.474 2.457 5.701 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.866 2.082 8.655 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.945 1.036 7.701 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.538 1.799 9.196 1.00 0.00 H new ATOM 739 N TYR A 43 71.859 5.134 7.544 1.00 0.00 N ATOM 740 CA TYR A 43 72.473 6.429 7.225 1.00 0.00 C ATOM 741 C TYR A 43 73.696 6.277 6.363 1.00 0.00 C ATOM 742 O TYR A 43 73.893 7.067 5.433 1.00 0.00 O ATOM 743 CB TYR A 43 72.825 7.217 8.479 1.00 0.00 C ATOM 744 CG TYR A 43 71.629 7.672 9.217 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.603 8.262 8.538 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.510 7.503 10.579 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.489 8.670 9.163 1.00 0.00 C ATOM 748 CE2 TYR A 43 70.376 7.919 11.234 1.00 0.00 C ATOM 749 CZ TYR A 43 69.360 8.504 10.507 1.00 0.00 C ATOM 750 OH TYR A 43 68.208 8.923 11.128 1.00 0.00 O ATOM 0 H TYR A 43 71.840 4.909 8.539 1.00 0.00 H new ATOM 0 HA TYR A 43 71.723 6.987 6.664 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.437 6.597 9.134 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.428 8.082 8.203 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.690 8.404 7.471 1.00 0.00 H new ATOM 0 HD2 TYR A 43 72.312 7.041 11.135 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.692 9.131 8.598 1.00 0.00 H new ATOM 0 HE2 TYR A 43 70.282 7.790 12.302 1.00 0.00 H new ATOM 0 HH TYR A 43 67.633 9.377 10.478 1.00 0.00 H new ATOM 760 N ASP A 44 74.499 5.249 6.641 1.00 0.00 N ATOM 761 CA ASP A 44 75.708 4.952 5.886 1.00 0.00 C ATOM 762 C ASP A 44 75.433 4.812 4.454 1.00 0.00 C ATOM 763 O ASP A 44 76.212 5.207 3.630 1.00 0.00 O ATOM 764 CB ASP A 44 76.346 3.669 6.341 1.00 0.00 C ATOM 765 CG ASP A 44 77.264 3.868 7.524 1.00 0.00 C ATOM 766 OD1 ASP A 44 78.405 4.364 7.320 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.907 3.536 8.662 1.00 0.00 O ATOM 0 H ASP A 44 74.323 4.596 7.404 1.00 0.00 H new ATOM 0 HA ASP A 44 76.378 5.793 6.063 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.567 2.954 6.606 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.911 3.235 5.516 1.00 0.00 H new ATOM 772 N PHE A 45 74.323 4.276 4.170 1.00 0.00 N ATOM 773 CA PHE A 45 73.933 3.994 2.850 1.00 0.00 C ATOM 774 C PHE A 45 73.859 5.287 1.992 1.00 0.00 C ATOM 775 O PHE A 45 74.342 5.314 0.850 1.00 0.00 O ATOM 776 CB PHE A 45 72.621 3.311 2.918 1.00 0.00 C ATOM 777 CG PHE A 45 72.459 2.286 1.920 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.947 1.001 2.137 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.797 2.573 0.767 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.740 0.042 1.176 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.610 1.629 -0.176 1.00 0.00 C ATOM 782 CZ PHE A 45 72.069 0.365 0.018 1.00 0.00 C ATOM 0 H PHE A 45 73.632 4.010 4.871 1.00 0.00 H new ATOM 0 HA PHE A 45 74.669 3.353 2.364 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.501 2.868 3.907 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.828 4.050 2.802 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.479 0.762 3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.416 3.571 0.605 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.103 -0.964 1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.093 1.878 -1.091 1.00 0.00 H new ATOM 0 HZ PHE A 45 71.907 -0.389 -0.738 1.00 0.00 H new ATOM 792 N ALA A 46 73.272 6.348 2.545 1.00 0.00 N ATOM 793 CA ALA A 46 73.207 7.632 1.838 1.00 0.00 C ATOM 794 C ALA A 46 74.468 8.452 2.078 1.00 0.00 C ATOM 795 O ALA A 46 74.867 9.260 1.242 1.00 0.00 O ATOM 796 CB ALA A 46 71.967 8.430 2.219 1.00 0.00 C ATOM 0 H ALA A 46 72.839 6.348 3.469 1.00 0.00 H new ATOM 0 HA ALA A 46 73.138 7.408 0.774 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.959 9.373 1.673 1.00 0.00 H new ATOM 0 HB2 ALA A 46 71.074 7.857 1.967 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.979 8.631 3.290 1.00 0.00 H new ATOM 802 N ARG A 47 75.087 8.239 3.229 1.00 0.00 N ATOM 803 CA ARG A 47 76.305 8.945 3.616 1.00 0.00 C ATOM 804 C ARG A 47 77.499 8.471 2.817 1.00 0.00 C ATOM 805 O ARG A 47 78.493 9.167 2.689 1.00 0.00 O ATOM 806 CB ARG A 47 76.540 8.810 5.131 1.00 0.00 C ATOM 807 CG ARG A 47 76.304 10.081 5.953 1.00 0.00 C ATOM 808 CD ARG A 47 74.878 10.612 5.845 1.00 0.00 C ATOM 809 NE ARG A 47 74.581 11.231 4.542 1.00 0.00 N ATOM 810 CZ ARG A 47 73.359 11.559 4.106 1.00 0.00 C ATOM 811 NH1 ARG A 47 72.283 11.371 4.884 1.00 0.00 N ATOM 812 NH2 ARG A 47 73.219 12.078 2.899 1.00 0.00 N ATOM 0 H ARG A 47 74.760 7.570 3.926 1.00 0.00 H new ATOM 0 HA ARG A 47 76.176 10.003 3.387 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.887 8.025 5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.566 8.479 5.293 1.00 0.00 H new ATOM 0 HG2 ARG A 47 76.530 9.876 6.999 1.00 0.00 H new ATOM 0 HG3 ARG A 47 76.998 10.854 5.622 1.00 0.00 H new ATOM 0 HD2 ARG A 47 74.179 9.793 6.018 1.00 0.00 H new ATOM 0 HD3 ARG A 47 74.711 11.345 6.634 1.00 0.00 H new ATOM 0 HE ARG A 47 75.368 11.425 3.923 1.00 0.00 H new ATOM 0 HH11 ARG A 47 72.392 10.975 5.818 1.00 0.00 H new ATOM 0 HH12 ARG A 47 71.356 11.624 4.542 1.00 0.00 H new ATOM 0 HH21 ARG A 47 74.038 12.225 2.309 1.00 0.00 H new ATOM 0 HH22 ARG A 47 72.292 12.331 2.557 1.00 0.00 H new ATOM 826 N ARG A 48 77.392 7.292 2.301 1.00 0.00 N ATOM 827 CA ARG A 48 78.387 6.719 1.449 1.00 0.00 C ATOM 828 C ARG A 48 77.761 6.582 0.069 1.00 0.00 C ATOM 829 O ARG A 48 76.799 7.296 -0.250 1.00 0.00 O ATOM 830 CB ARG A 48 78.741 5.365 1.976 1.00 0.00 C ATOM 831 CG ARG A 48 79.298 5.337 3.382 1.00 0.00 C ATOM 832 CD ARG A 48 79.371 3.907 3.821 1.00 0.00 C ATOM 833 NE ARG A 48 79.978 3.696 5.136 1.00 0.00 N ATOM 834 CZ ARG A 48 81.089 2.977 5.333 1.00 0.00 C ATOM 835 NH1 ARG A 48 81.917 2.747 4.313 1.00 0.00 N ATOM 836 NH2 ARG A 48 81.424 2.581 6.550 1.00 0.00 N ATOM 0 H ARG A 48 76.590 6.682 2.463 1.00 0.00 H new ATOM 0 HA ARG A 48 79.286 7.333 1.406 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.850 4.738 1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.472 4.913 1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.287 5.795 3.410 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.662 5.911 4.056 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.362 3.494 3.832 1.00 0.00 H new ATOM 0 HD3 ARG A 48 79.938 3.343 3.080 1.00 0.00 H new ATOM 0 HE ARG A 48 79.529 4.121 5.947 1.00 0.00 H new ATOM 0 HH11 ARG A 48 81.702 3.119 3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 48 82.765 2.199 4.458 1.00 0.00 H new ATOM 0 HH21 ARG A 48 80.834 2.824 7.346 1.00 0.00 H new ATOM 0 HH22 ARG A 48 82.272 2.033 6.693 1.00 0.00 H new ATOM 850 N ASP A 49 78.249 5.680 -0.741 1.00 0.00 N ATOM 851 CA ASP A 49 77.679 5.516 -2.052 1.00 0.00 C ATOM 852 C ASP A 49 77.339 4.076 -2.319 1.00 0.00 C ATOM 853 O ASP A 49 78.121 3.343 -2.917 1.00 0.00 O ATOM 854 CB ASP A 49 78.584 6.071 -3.157 1.00 0.00 C ATOM 855 CG ASP A 49 77.921 6.010 -4.515 1.00 0.00 C ATOM 856 OD1 ASP A 49 77.049 6.866 -4.799 1.00 0.00 O ATOM 857 OD2 ASP A 49 78.260 5.129 -5.331 1.00 0.00 O ATOM 0 H ASP A 49 79.027 5.057 -0.522 1.00 0.00 H new ATOM 0 HA ASP A 49 76.758 6.099 -2.067 1.00 0.00 H new ATOM 0 HB2 ASP A 49 78.845 7.104 -2.927 1.00 0.00 H new ATOM 0 HB3 ASP A 49 79.515 5.505 -3.182 1.00 0.00 H new ATOM 862 N LEU A 50 76.264 3.629 -1.742 1.00 0.00 N ATOM 863 CA LEU A 50 75.770 2.322 -2.002 1.00 0.00 C ATOM 864 C LEU A 50 74.465 2.402 -2.748 1.00 0.00 C ATOM 865 O LEU A 50 73.709 3.383 -2.602 1.00 0.00 O ATOM 866 CB LEU A 50 75.573 1.523 -0.716 1.00 0.00 C ATOM 867 CG LEU A 50 76.824 1.280 0.124 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.259 2.510 0.869 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.639 0.133 1.053 1.00 0.00 C ATOM 0 H LEU A 50 75.708 4.166 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 50 76.514 1.806 -2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.841 2.043 -0.098 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.142 0.556 -0.976 1.00 0.00 H new ATOM 0 HG LEU A 50 77.624 1.027 -0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.153 2.286 1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.480 3.307 0.159 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.461 2.831 1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.548 -0.013 1.636 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.806 0.340 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.427 -0.769 0.479 1.00 0.00 H new ATOM 881 N CYS A 51 74.205 1.410 -3.539 1.00 0.00 N ATOM 882 CA CYS A 51 72.981 1.334 -4.281 1.00 0.00 C ATOM 883 C CYS A 51 72.051 0.352 -3.605 1.00 0.00 C ATOM 884 O CYS A 51 72.508 -0.608 -2.962 1.00 0.00 O ATOM 885 CB CYS A 51 73.265 0.921 -5.727 1.00 0.00 C ATOM 886 SG CYS A 51 74.160 -0.642 -5.895 1.00 0.00 S ATOM 0 H CYS A 51 74.837 0.624 -3.691 1.00 0.00 H new ATOM 0 HA CYS A 51 72.502 2.313 -4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.319 0.843 -6.262 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.841 1.710 -6.211 1.00 0.00 H new ATOM 0 HG CYS A 51 74.348 -0.901 -7.155 1.00 0.00 H new ATOM 892 N ILE A 52 70.780 0.572 -3.740 1.00 0.00 N ATOM 893 CA ILE A 52 69.811 -0.277 -3.129 1.00 0.00 C ATOM 894 C ILE A 52 69.600 -1.513 -3.898 1.00 0.00 C ATOM 895 O ILE A 52 69.540 -1.530 -5.130 1.00 0.00 O ATOM 896 CB ILE A 52 68.495 0.449 -2.811 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.784 1.320 -1.648 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.315 -0.501 -2.519 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.620 1.849 -0.991 1.00 0.00 C ATOM 0 H ILE A 52 70.387 1.345 -4.277 1.00 0.00 H new ATOM 0 HA ILE A 52 70.226 -0.572 -2.165 1.00 0.00 H new ATOM 0 HB ILE A 52 68.169 1.017 -3.682 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.368 0.753 -0.923 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.407 2.151 -1.979 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.421 0.085 -2.303 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.134 -1.134 -3.388 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.555 -1.126 -1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.928 2.474 -0.153 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.044 2.447 -1.697 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.004 1.028 -0.624 1.00 0.00 H new ATOM 911 N VAL A 53 69.495 -2.517 -3.147 1.00 0.00 N ATOM 912 CA VAL A 53 69.446 -3.837 -3.562 1.00 0.00 C ATOM 913 C VAL A 53 68.119 -4.440 -3.196 1.00 0.00 C ATOM 914 O VAL A 53 67.706 -4.478 -2.037 1.00 0.00 O ATOM 915 CB VAL A 53 70.602 -4.594 -2.911 1.00 0.00 C ATOM 916 CG1 VAL A 53 71.875 -4.360 -3.707 1.00 0.00 C ATOM 917 CG2 VAL A 53 70.801 -4.054 -1.492 1.00 0.00 C ATOM 0 H VAL A 53 69.436 -2.426 -2.133 1.00 0.00 H new ATOM 0 HA VAL A 53 69.547 -3.900 -4.645 1.00 0.00 H new ATOM 0 HB VAL A 53 70.378 -5.660 -2.886 1.00 0.00 H new ATOM 0 HG11 VAL A 53 72.699 -4.900 -3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 53 71.737 -4.717 -4.728 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.103 -3.294 -3.723 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.624 -4.585 -1.013 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.033 -2.990 -1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 53 69.888 -4.203 -0.915 1.00 0.00 H new ATOM 927 N TYR A 54 67.431 -4.809 -4.185 1.00 0.00 N ATOM 928 CA TYR A 54 66.178 -5.414 -4.067 1.00 0.00 C ATOM 929 C TYR A 54 66.342 -6.866 -4.098 1.00 0.00 C ATOM 930 O TYR A 54 66.905 -7.423 -5.041 1.00 0.00 O ATOM 931 CB TYR A 54 65.282 -4.949 -5.203 1.00 0.00 C ATOM 932 CG TYR A 54 65.055 -3.483 -5.127 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.006 -2.581 -5.566 1.00 0.00 C ATOM 934 CD2 TYR A 54 63.927 -2.998 -4.556 1.00 0.00 C ATOM 935 CE1 TYR A 54 65.814 -1.248 -5.419 1.00 0.00 C ATOM 936 CE2 TYR A 54 63.729 -1.679 -4.428 1.00 0.00 C ATOM 937 CZ TYR A 54 64.673 -0.802 -4.852 1.00 0.00 C ATOM 938 OH TYR A 54 64.482 0.538 -4.678 1.00 0.00 O ATOM 0 H TYR A 54 67.739 -4.693 -5.151 1.00 0.00 H new ATOM 0 HA TYR A 54 65.713 -5.132 -3.122 1.00 0.00 H new ATOM 0 HB2 TYR A 54 65.739 -5.202 -6.160 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.327 -5.473 -5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 54 66.911 -2.943 -6.031 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.175 -3.685 -4.198 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.567 -0.549 -5.752 1.00 0.00 H new ATOM 0 HE2 TYR A 54 62.814 -1.313 -3.986 1.00 0.00 H new ATOM 0 HH TYR A 54 64.727 1.013 -5.500 1.00 0.00 H new ATOM 948 N ARG A 55 65.905 -7.483 -3.069 1.00 0.00 N ATOM 949 CA ARG A 55 65.933 -8.919 -3.078 1.00 0.00 C ATOM 950 C ARG A 55 64.578 -9.268 -3.630 1.00 0.00 C ATOM 951 O ARG A 55 63.552 -8.870 -3.020 1.00 0.00 O ATOM 952 CB ARG A 55 66.117 -9.531 -1.681 1.00 0.00 C ATOM 953 CG ARG A 55 67.267 -10.596 -1.538 1.00 0.00 C ATOM 954 CD ARG A 55 66.947 -11.946 -2.143 1.00 0.00 C ATOM 955 NE ARG A 55 67.015 -11.973 -3.603 1.00 0.00 N ATOM 956 CZ ARG A 55 66.465 -12.929 -4.363 1.00 0.00 C ATOM 957 NH1 ARG A 55 65.677 -13.851 -3.813 1.00 0.00 N ATOM 958 NH2 ARG A 55 66.693 -12.950 -5.662 1.00 0.00 N ATOM 0 H ARG A 55 65.531 -7.047 -2.226 1.00 0.00 H new ATOM 0 HA ARG A 55 66.773 -9.307 -3.654 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.308 -8.723 -0.975 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.178 -9.998 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.169 -10.205 -2.009 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.492 -10.730 -0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 55 67.641 -12.686 -1.743 1.00 0.00 H new ATOM 0 HD3 ARG A 55 65.947 -12.245 -1.830 1.00 0.00 H new ATOM 0 HE ARG A 55 67.513 -11.216 -4.072 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.491 -13.830 -2.810 1.00 0.00 H new ATOM 0 HH12 ARG A 55 65.260 -14.578 -4.394 1.00 0.00 H new ATOM 0 HH21 ARG A 55 67.288 -12.239 -6.087 1.00 0.00 H new ATOM 0 HH22 ARG A 55 66.275 -13.678 -6.242 1.00 0.00 H new ATOM 972 N ASP A 56 64.556 -9.873 -4.804 1.00 0.00 N ATOM 973 CA ASP A 56 63.319 -10.151 -5.570 1.00 0.00 C ATOM 974 C ASP A 56 62.772 -8.863 -6.151 1.00 0.00 C ATOM 975 O ASP A 56 62.963 -8.567 -7.331 1.00 0.00 O ATOM 976 CB ASP A 56 62.206 -10.862 -4.776 1.00 0.00 C ATOM 977 CG ASP A 56 62.524 -12.266 -4.358 1.00 0.00 C ATOM 978 OD1 ASP A 56 62.674 -13.143 -5.226 1.00 0.00 O ATOM 979 OD2 ASP A 56 62.602 -12.536 -3.146 1.00 0.00 O ATOM 0 H ASP A 56 65.402 -10.196 -5.273 1.00 0.00 H new ATOM 0 HA ASP A 56 63.619 -10.847 -6.354 1.00 0.00 H new ATOM 0 HB2 ASP A 56 61.984 -10.275 -3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 56 61.300 -10.876 -5.382 1.00 0.00 H new ATOM 984 N GLY A 57 62.118 -8.088 -5.322 1.00 0.00 N ATOM 985 CA GLY A 57 61.599 -6.829 -5.754 1.00 0.00 C ATOM 986 C GLY A 57 61.194 -5.963 -4.603 1.00 0.00 C ATOM 987 O GLY A 57 60.311 -5.132 -4.720 1.00 0.00 O ATOM 0 H GLY A 57 61.936 -8.314 -4.344 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.352 -6.312 -6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 57 60.739 -6.995 -6.403 1.00 0.00 H new ATOM 991 N ASN A 58 61.853 -6.141 -3.493 1.00 0.00 N ATOM 992 CA ASN A 58 61.523 -5.383 -2.292 1.00 0.00 C ATOM 993 C ASN A 58 62.771 -4.655 -1.921 1.00 0.00 C ATOM 994 O ASN A 58 63.872 -5.191 -2.142 1.00 0.00 O ATOM 995 CB ASN A 58 61.182 -6.312 -1.138 1.00 0.00 C ATOM 996 CG ASN A 58 60.321 -7.502 -1.486 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.092 -7.471 -1.383 1.00 0.00 O ATOM 998 ND2 ASN A 58 60.981 -8.562 -1.928 1.00 0.00 N ATOM 0 H ASN A 58 62.623 -6.801 -3.382 1.00 0.00 H new ATOM 0 HA ASN A 58 60.671 -4.730 -2.479 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.112 -6.676 -0.702 1.00 0.00 H new ATOM 0 HB3 ASN A 58 60.674 -5.732 -0.367 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.472 -9.402 -2.202 1.00 0.00 H new ATOM 0 HD22 ASN A 58 61.999 -8.538 -1.995 1.00 0.00 H new ATOM 1005 N PRO A 59 62.667 -3.442 -1.398 1.00 0.00 N ATOM 1006 CA PRO A 59 63.829 -2.632 -1.125 1.00 0.00 C ATOM 1007 C PRO A 59 64.591 -2.909 0.199 1.00 0.00 C ATOM 1008 O PRO A 59 64.084 -2.898 1.440 1.00 0.00 O ATOM 1009 CB PRO A 59 63.307 -1.193 -1.238 1.00 0.00 C ATOM 1010 CG PRO A 59 61.829 -1.325 -1.581 1.00 0.00 C ATOM 1011 CD PRO A 59 61.435 -2.684 -1.120 1.00 0.00 C ATOM 0 HA PRO A 59 64.619 -2.870 -1.837 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.446 -0.650 -0.303 1.00 0.00 H new ATOM 0 HB3 PRO A 59 63.842 -0.641 -2.011 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.240 -0.555 -1.083 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.663 -1.210 -2.652 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.170 -2.700 -0.063 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.578 -3.074 -1.669 1.00 0.00 H new ATOM 1019 N TYR A 60 65.819 -3.125 -0.001 1.00 0.00 N ATOM 1020 CA TYR A 60 66.587 -3.398 1.050 1.00 0.00 C ATOM 1021 C TYR A 60 67.871 -2.720 0.880 1.00 0.00 C ATOM 1022 O TYR A 60 68.276 -2.321 -0.217 1.00 0.00 O ATOM 1023 CB TYR A 60 66.778 -4.886 1.270 1.00 0.00 C ATOM 1024 CG TYR A 60 65.582 -5.766 1.157 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.658 -5.806 2.137 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.410 -6.578 0.075 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.569 -6.649 2.055 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.335 -7.432 -0.008 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.425 -7.457 0.991 1.00 0.00 C ATOM 1030 OH TYR A 60 62.365 -8.324 0.931 1.00 0.00 O ATOM 0 H TYR A 60 66.287 -3.110 -0.907 1.00 0.00 H new ATOM 0 HA TYR A 60 66.085 -3.031 1.945 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.521 -5.237 0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.203 -5.025 2.264 1.00 0.00 H new ATOM 0 HD1 TYR A 60 64.772 -5.168 3.001 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.130 -6.550 -0.730 1.00 0.00 H new ATOM 0 HE1 TYR A 60 62.833 -6.660 2.845 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.219 -8.078 -0.866 1.00 0.00 H new ATOM 0 HH TYR A 60 61.603 -7.944 1.416 1.00 0.00 H new ATOM 1040 N ALA A 61 68.450 -2.560 1.931 1.00 0.00 N ATOM 1041 CA ALA A 61 69.666 -1.991 2.074 1.00 0.00 C ATOM 1042 C ALA A 61 70.681 -3.108 2.198 1.00 0.00 C ATOM 1043 O ALA A 61 70.344 -4.296 2.097 1.00 0.00 O ATOM 1044 CB ALA A 61 69.607 -1.244 3.338 1.00 0.00 C ATOM 0 H ALA A 61 68.047 -2.854 2.821 1.00 0.00 H new ATOM 0 HA ALA A 61 69.936 -1.342 1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.565 -0.755 3.517 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.821 -0.491 3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.391 -1.931 4.157 1.00 0.00 H new ATOM 1050 N VAL A 62 71.865 -2.748 2.438 1.00 0.00 N ATOM 1051 CA VAL A 62 72.917 -3.665 2.647 1.00 0.00 C ATOM 1052 C VAL A 62 73.336 -3.478 4.106 1.00 0.00 C ATOM 1053 O VAL A 62 73.805 -2.404 4.473 1.00 0.00 O ATOM 1054 CB VAL A 62 74.060 -3.353 1.632 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.314 -4.033 1.954 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.639 -3.658 0.211 1.00 0.00 C ATOM 0 H VAL A 62 72.152 -1.771 2.499 1.00 0.00 H new ATOM 0 HA VAL A 62 72.638 -4.705 2.481 1.00 0.00 H new ATOM 0 HB VAL A 62 74.249 -2.283 1.716 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.069 -3.775 1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.655 -3.720 2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.155 -5.111 1.950 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.460 -3.429 -0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.382 -4.714 0.126 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.772 -3.051 -0.050 1.00 0.00 H new ATOM 1066 N CYS A 63 73.057 -4.495 4.943 1.00 0.00 N ATOM 1067 CA CYS A 63 73.251 -4.392 6.394 1.00 0.00 C ATOM 1068 C CYS A 63 74.695 -4.212 6.846 1.00 0.00 C ATOM 1069 O CYS A 63 75.601 -4.244 6.067 1.00 0.00 O ATOM 1070 CB CYS A 63 72.687 -5.611 7.082 1.00 0.00 C ATOM 1071 SG CYS A 63 73.793 -7.071 7.100 1.00 0.00 S ATOM 0 H CYS A 63 72.696 -5.398 4.634 1.00 0.00 H new ATOM 0 HA CYS A 63 72.722 -3.482 6.677 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.441 -5.348 8.111 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.754 -5.887 6.592 1.00 0.00 H new ATOM 0 HG CYS A 63 74.928 -6.762 6.547 1.00 0.00 H new ATOM 1076 N ASP A 64 74.841 -4.137 8.169 1.00 0.00 N ATOM 1077 CA ASP A 64 76.117 -3.999 8.899 1.00 0.00 C ATOM 1078 C ASP A 64 77.209 -4.919 8.359 1.00 0.00 C ATOM 1079 O ASP A 64 78.306 -4.467 7.997 1.00 0.00 O ATOM 1080 CB ASP A 64 75.859 -4.350 10.374 1.00 0.00 C ATOM 1081 CG ASP A 64 77.119 -4.498 11.212 1.00 0.00 C ATOM 1082 OD1 ASP A 64 77.587 -3.515 11.805 1.00 0.00 O ATOM 1083 OD2 ASP A 64 77.641 -5.631 11.331 1.00 0.00 O ATOM 0 H ASP A 64 74.039 -4.172 8.798 1.00 0.00 H new ATOM 0 HA ASP A 64 76.468 -2.974 8.776 1.00 0.00 H new ATOM 0 HB2 ASP A 64 75.232 -3.575 10.815 1.00 0.00 H new ATOM 0 HB3 ASP A 64 75.295 -5.281 10.420 1.00 0.00 H new ATOM 1088 N LYS A 65 76.915 -6.203 8.331 1.00 0.00 N ATOM 1089 CA LYS A 65 77.841 -7.204 7.873 1.00 0.00 C ATOM 1090 C LYS A 65 78.171 -7.007 6.404 1.00 0.00 C ATOM 1091 O LYS A 65 79.330 -6.883 6.025 1.00 0.00 O ATOM 1092 CB LYS A 65 77.182 -8.547 8.067 1.00 0.00 C ATOM 1093 CG LYS A 65 76.858 -8.851 9.515 1.00 0.00 C ATOM 1094 CD LYS A 65 75.819 -9.937 9.619 1.00 0.00 C ATOM 1095 CE LYS A 65 74.423 -9.411 9.321 1.00 0.00 C ATOM 1096 NZ LYS A 65 73.387 -10.471 9.320 1.00 0.00 N ATOM 0 H LYS A 65 76.015 -6.579 8.630 1.00 0.00 H new ATOM 0 HA LYS A 65 78.773 -7.134 8.435 1.00 0.00 H new ATOM 0 HB2 LYS A 65 76.263 -8.581 7.481 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.838 -9.326 7.677 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.764 -9.158 10.037 1.00 0.00 H new ATOM 0 HG3 LYS A 65 76.497 -7.948 10.008 1.00 0.00 H new ATOM 0 HD2 LYS A 65 76.061 -10.740 8.923 1.00 0.00 H new ATOM 0 HD3 LYS A 65 75.840 -10.366 10.621 1.00 0.00 H new ATOM 0 HE2 LYS A 65 74.160 -8.656 10.062 1.00 0.00 H new ATOM 0 HE3 LYS A 65 74.428 -8.916 8.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 72.476 -10.067 9.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 73.294 -10.865 8.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 73.663 -11.226 9.979 1.00 0.00 H new