USER MOD reduce.3.24.130724 H: found=0, std=0, add=615, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 613 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 44 HIS : no HD1:sc= -0.411 X(o=-0.67,f=-0.57) USER MOD Set 1.2: A 93 MET CE :methyl -168:sc= -0.256 (180deg=-0.528) USER MOD Set 2.1: A 34 CYS SG : rot 58:sc= 0.208 USER MOD Set 2.2: A 69 MET CE :methyl -172:sc= -0.0413 (180deg=-0.295) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 180:sc= -0.0806 USER MOD Single : A 23 SER OG : rot -76:sc= 0.00157 USER MOD Single : A 28 GLN : amide:sc= 0.618 K(o=0.62,f=-0.029) USER MOD Single : A 29 ASN : amide:sc= 0.986 K(o=0.99,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HE2:sc= 0.492 K(o=0.49,f=-1.7!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -175:sc= 1 (180deg=0.987) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ -145:sc= -0.372 (180deg=-3.74!) USER MOD Single : A 77 SER OG : rot 53:sc= 0.905 USER MOD Single : A 78 MET CE :methyl 153:sc= -1.32 (180deg=-2.07!) USER MOD Single : A 80 HIS : no HD1:sc= -0.328 X(o=-0.33,f=-0.33) USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 SER OG : rot 180:sc= 0.0171 USER MOD Single : A 89 HIS : no HD1:sc= -0.542 K(o=-0.54,f=-1.1) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 LYS NZ :NH3+ -171:sc= 0.899 (180deg=0.79) USER MOD ----------------------------------------------------------------- ATOM 126 N PHE A 11 -12.077 -3.200 2.581 1.00 0.00 N ATOM 127 CA PHE A 11 -11.874 -3.094 1.142 1.00 0.00 C ATOM 128 C PHE A 11 -10.603 -2.311 0.826 1.00 0.00 C ATOM 129 O PHE A 11 -10.482 -1.706 -0.234 1.00 0.00 O ATOM 130 CB PHE A 11 -13.117 -2.516 0.468 1.00 0.00 C ATOM 131 CG PHE A 11 -14.389 -3.282 0.762 1.00 0.00 C ATOM 132 CD1 PHE A 11 -14.350 -4.669 0.968 1.00 0.00 C ATOM 133 CD2 PHE A 11 -15.614 -2.603 0.825 1.00 0.00 C ATOM 134 CE1 PHE A 11 -15.533 -5.377 1.212 1.00 0.00 C ATOM 135 CE2 PHE A 11 -16.797 -3.309 1.081 1.00 0.00 C ATOM 136 CZ PHE A 11 -16.758 -4.698 1.272 1.00 0.00 C ATOM 0 HA PHE A 11 -11.728 -4.092 0.729 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -13.245 -1.482 0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -12.957 -2.497 -0.610 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.405 -5.192 0.938 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -15.646 -1.534 0.676 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -15.502 -6.447 1.354 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -17.739 -2.783 1.131 1.00 0.00 H new ATOM 0 HZ PHE A 11 -17.670 -5.243 1.465 1.00 0.00 H new ATOM 146 N VAL A 12 -9.651 -2.326 1.760 1.00 0.00 N ATOM 147 CA VAL A 12 -8.373 -1.657 1.589 1.00 0.00 C ATOM 148 C VAL A 12 -7.394 -2.643 0.963 1.00 0.00 C ATOM 149 O VAL A 12 -7.557 -3.857 1.095 1.00 0.00 O ATOM 150 CB VAL A 12 -7.853 -1.185 2.957 1.00 0.00 C ATOM 151 CG1 VAL A 12 -6.518 -0.452 2.842 1.00 0.00 C ATOM 152 CG2 VAL A 12 -8.841 -0.219 3.606 1.00 0.00 C ATOM 0 H VAL A 12 -9.750 -2.805 2.655 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.482 -0.787 0.941 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.729 -2.085 3.560 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.189 -0.137 3.832 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.773 -1.119 2.407 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.637 0.424 2.204 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.454 0.103 4.573 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -8.977 0.650 2.962 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.799 -0.719 3.747 1.00 0.00 H new ATOM 162 N VAL A 13 -6.373 -2.124 0.280 1.00 0.00 N ATOM 163 CA VAL A 13 -5.274 -2.945 -0.209 1.00 0.00 C ATOM 164 C VAL A 13 -3.952 -2.243 0.040 1.00 0.00 C ATOM 165 O VAL A 13 -3.893 -1.018 0.140 1.00 0.00 O ATOM 166 CB VAL A 13 -5.416 -3.263 -1.700 1.00 0.00 C ATOM 167 CG1 VAL A 13 -6.575 -4.229 -1.925 1.00 0.00 C ATOM 168 CG2 VAL A 13 -5.620 -2.007 -2.549 1.00 0.00 C ATOM 0 H VAL A 13 -6.288 -1.133 0.054 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.301 -3.888 0.337 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.481 -3.725 -2.017 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.665 -4.447 -2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.389 -5.154 -1.379 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.500 -3.777 -1.567 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.715 -2.288 -3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.526 -1.494 -2.227 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.764 -1.343 -2.428 1.00 0.00 H new ATOM 178 N LYS A 14 -2.888 -3.039 0.139 1.00 0.00 N ATOM 179 CA LYS A 14 -1.540 -2.524 0.295 1.00 0.00 C ATOM 180 C LYS A 14 -0.943 -2.312 -1.090 1.00 0.00 C ATOM 181 O LYS A 14 -1.384 -2.928 -2.058 1.00 0.00 O ATOM 182 CB LYS A 14 -0.681 -3.515 1.088 1.00 0.00 C ATOM 183 CG LYS A 14 -1.457 -4.143 2.247 1.00 0.00 C ATOM 184 CD LYS A 14 -0.504 -4.916 3.159 1.00 0.00 C ATOM 185 CE LYS A 14 -1.291 -5.742 4.178 1.00 0.00 C ATOM 186 NZ LYS A 14 -0.383 -6.431 5.115 1.00 0.00 N ATOM 0 H LYS A 14 -2.942 -4.057 0.113 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.566 -1.581 0.841 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.325 -4.301 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.199 -3.003 1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.968 -3.366 2.816 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.226 -4.812 1.860 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.129 -5.572 2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.157 -4.221 3.677 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.968 -5.092 4.733 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.908 -6.475 3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.941 -6.984 5.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.246 -7.067 4.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.188 -5.728 5.626 1.00 0.00 H new ATOM 200 N LEU A 15 0.061 -1.443 -1.184 1.00 0.00 N ATOM 201 CA LEU A 15 0.775 -1.174 -2.416 1.00 0.00 C ATOM 202 C LEU A 15 2.264 -1.143 -2.079 1.00 0.00 C ATOM 203 O LEU A 15 2.647 -0.659 -1.014 1.00 0.00 O ATOM 204 CB LEU A 15 0.274 0.178 -2.930 1.00 0.00 C ATOM 205 CG LEU A 15 0.326 0.389 -4.444 1.00 0.00 C ATOM 206 CD1 LEU A 15 1.711 0.159 -5.040 1.00 0.00 C ATOM 207 CD2 LEU A 15 -0.676 -0.520 -5.154 1.00 0.00 C ATOM 0 H LEU A 15 0.402 -0.901 -0.390 1.00 0.00 H new ATOM 0 HA LEU A 15 0.612 -1.927 -3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.757 0.308 -2.602 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.861 0.964 -2.455 1.00 0.00 H new ATOM 0 HG LEU A 15 0.067 1.436 -4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.676 0.326 -6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.421 0.852 -4.589 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.027 -0.865 -4.841 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.621 -0.352 -6.230 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.440 -1.562 -4.937 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.683 -0.296 -4.803 1.00 0.00 H new ATOM 219 N ARG A 16 3.106 -1.655 -2.976 1.00 0.00 N ATOM 220 CA ARG A 16 4.544 -1.712 -2.760 1.00 0.00 C ATOM 221 C ARG A 16 5.254 -1.612 -4.105 1.00 0.00 C ATOM 222 O ARG A 16 4.728 -2.069 -5.117 1.00 0.00 O ATOM 223 CB ARG A 16 4.864 -3.036 -2.055 1.00 0.00 C ATOM 224 CG ARG A 16 6.365 -3.240 -1.838 1.00 0.00 C ATOM 225 CD ARG A 16 6.636 -4.600 -1.195 1.00 0.00 C ATOM 226 NE ARG A 16 6.142 -4.680 0.184 1.00 0.00 N ATOM 227 CZ ARG A 16 6.314 -5.754 0.958 1.00 0.00 C ATOM 228 NH1 ARG A 16 6.942 -6.832 0.492 1.00 0.00 N ATOM 229 NH2 ARG A 16 5.854 -5.751 2.206 1.00 0.00 N ATOM 0 H ARG A 16 2.807 -2.041 -3.871 1.00 0.00 H new ATOM 0 HA ARG A 16 4.886 -0.885 -2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.355 -3.063 -1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.471 -3.863 -2.647 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.888 -3.172 -2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.757 -2.446 -1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.164 -5.381 -1.792 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.708 -4.795 -1.205 1.00 0.00 H new ATOM 0 HE ARG A 16 5.644 -3.878 0.569 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.297 -6.842 -0.464 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.068 -7.648 1.091 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.371 -4.929 2.570 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.984 -6.570 2.799 1.00 0.00 H new ATOM 243 N GLY A 17 6.448 -1.017 -4.123 1.00 0.00 N ATOM 244 CA GLY A 17 7.247 -0.942 -5.335 1.00 0.00 C ATOM 245 C GLY A 17 7.659 0.483 -5.675 1.00 0.00 C ATOM 246 O GLY A 17 7.520 1.392 -4.857 1.00 0.00 O ATOM 0 H GLY A 17 6.879 -0.581 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.140 -1.556 -5.216 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.680 -1.361 -6.166 1.00 0.00 H new ATOM 250 N LEU A 18 8.168 0.652 -6.902 1.00 0.00 N ATOM 251 CA LEU A 18 8.682 1.911 -7.437 1.00 0.00 C ATOM 252 C LEU A 18 9.903 2.427 -6.670 1.00 0.00 C ATOM 253 O LEU A 18 10.095 2.087 -5.506 1.00 0.00 O ATOM 254 CB LEU A 18 7.556 2.953 -7.489 1.00 0.00 C ATOM 255 CG LEU A 18 6.390 2.495 -8.369 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.437 3.665 -8.591 1.00 0.00 C ATOM 257 CD2 LEU A 18 6.905 1.998 -9.716 1.00 0.00 C ATOM 0 H LEU A 18 8.234 -0.115 -7.571 1.00 0.00 H new ATOM 0 HA LEU A 18 9.033 1.723 -8.452 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.194 3.146 -6.479 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.951 3.894 -7.871 1.00 0.00 H new ATOM 0 HG LEU A 18 5.867 1.679 -7.869 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.605 3.343 -9.217 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.055 4.011 -7.630 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.969 4.479 -9.084 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.064 1.676 -10.331 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.437 2.804 -10.222 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.583 1.159 -9.559 1.00 0.00 H new ATOM 269 N PRO A 19 10.740 3.254 -7.316 1.00 0.00 N ATOM 270 CA PRO A 19 11.922 3.870 -6.728 1.00 0.00 C ATOM 271 C PRO A 19 11.562 4.897 -5.652 1.00 0.00 C ATOM 272 O PRO A 19 11.744 6.099 -5.840 1.00 0.00 O ATOM 273 CB PRO A 19 12.688 4.485 -7.902 1.00 0.00 C ATOM 274 CG PRO A 19 11.582 4.811 -8.901 1.00 0.00 C ATOM 275 CD PRO A 19 10.605 3.655 -8.705 1.00 0.00 C ATOM 0 HA PRO A 19 12.536 3.139 -6.202 1.00 0.00 H new ATOM 0 HB2 PRO A 19 13.237 5.378 -7.602 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.415 3.788 -8.318 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.117 5.774 -8.691 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.959 4.855 -9.923 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.583 3.965 -8.925 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.838 2.828 -9.375 1.00 0.00 H new ATOM 283 N TRP A 20 11.049 4.403 -4.521 1.00 0.00 N ATOM 284 CA TRP A 20 10.707 5.180 -3.332 1.00 0.00 C ATOM 285 C TRP A 20 9.890 6.440 -3.636 1.00 0.00 C ATOM 286 O TRP A 20 9.917 7.396 -2.863 1.00 0.00 O ATOM 287 CB TRP A 20 11.978 5.491 -2.521 1.00 0.00 C ATOM 288 CG TRP A 20 13.234 4.869 -3.046 1.00 0.00 C ATOM 289 CD1 TRP A 20 14.057 5.445 -3.950 1.00 0.00 C ATOM 290 CD2 TRP A 20 13.832 3.573 -2.734 1.00 0.00 C ATOM 291 NE1 TRP A 20 15.080 4.583 -4.269 1.00 0.00 N ATOM 292 CE2 TRP A 20 14.974 3.401 -3.570 1.00 0.00 C ATOM 293 CE3 TRP A 20 13.539 2.527 -1.834 1.00 0.00 C ATOM 294 CZ2 TRP A 20 15.735 2.232 -3.570 1.00 0.00 C ATOM 295 CZ3 TRP A 20 14.337 1.373 -1.793 1.00 0.00 C ATOM 296 CH2 TRP A 20 15.400 1.212 -2.677 1.00 0.00 C ATOM 0 H TRP A 20 10.854 3.408 -4.407 1.00 0.00 H new ATOM 0 HA TRP A 20 10.047 4.562 -2.723 1.00 0.00 H new ATOM 0 HB2 TRP A 20 12.113 6.572 -2.487 1.00 0.00 H new ATOM 0 HB3 TRP A 20 11.827 5.156 -1.495 1.00 0.00 H new ATOM 0 HD1 TRP A 20 13.930 6.436 -4.361 1.00 0.00 H new ATOM 0 HE1 TRP A 20 15.822 4.792 -4.937 1.00 0.00 H new ATOM 0 HE3 TRP A 20 12.692 2.615 -1.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 16.568 2.118 -4.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 14.124 0.602 -1.068 1.00 0.00 H new ATOM 0 HH2 TRP A 20 15.968 0.294 -2.672 1.00 0.00 H new ATOM 307 N SER A 21 9.158 6.459 -4.755 1.00 0.00 N ATOM 308 CA SER A 21 8.347 7.608 -5.130 1.00 0.00 C ATOM 309 C SER A 21 7.143 7.166 -5.956 1.00 0.00 C ATOM 310 O SER A 21 7.223 6.205 -6.720 1.00 0.00 O ATOM 311 CB SER A 21 9.206 8.583 -5.936 1.00 0.00 C ATOM 312 OG SER A 21 8.452 9.732 -6.258 1.00 0.00 O ATOM 0 H SER A 21 9.115 5.684 -5.416 1.00 0.00 H new ATOM 0 HA SER A 21 7.980 8.099 -4.228 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.088 8.865 -5.361 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.560 8.102 -6.848 1.00 0.00 H new ATOM 0 HG SER A 21 9.007 10.354 -6.773 1.00 0.00 H new ATOM 318 N CYS A 22 6.023 7.877 -5.794 1.00 0.00 N ATOM 319 CA CYS A 22 4.771 7.588 -6.477 1.00 0.00 C ATOM 320 C CYS A 22 3.825 8.780 -6.304 1.00 0.00 C ATOM 321 O CYS A 22 4.174 9.759 -5.645 1.00 0.00 O ATOM 322 CB CYS A 22 4.167 6.321 -5.859 1.00 0.00 C ATOM 323 SG CYS A 22 2.791 5.713 -6.871 1.00 0.00 S ATOM 0 H CYS A 22 5.966 8.683 -5.172 1.00 0.00 H new ATOM 0 HA CYS A 22 4.934 7.425 -7.542 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.933 5.550 -5.775 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.817 6.534 -4.849 1.00 0.00 H new ATOM 0 HG CYS A 22 2.296 4.639 -6.331 1.00 0.00 H new ATOM 329 N SER A 23 2.627 8.705 -6.889 1.00 0.00 N ATOM 330 CA SER A 23 1.601 9.724 -6.724 1.00 0.00 C ATOM 331 C SER A 23 0.224 9.075 -6.748 1.00 0.00 C ATOM 332 O SER A 23 0.072 7.933 -7.183 1.00 0.00 O ATOM 333 CB SER A 23 1.703 10.771 -7.833 1.00 0.00 C ATOM 334 OG SER A 23 1.415 10.185 -9.085 1.00 0.00 O ATOM 0 H SER A 23 2.346 7.931 -7.491 1.00 0.00 H new ATOM 0 HA SER A 23 1.750 10.220 -5.765 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.008 11.588 -7.637 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.705 11.201 -7.846 1.00 0.00 H new ATOM 0 HG SER A 23 2.186 9.660 -9.385 1.00 0.00 H new ATOM 340 N VAL A 24 -0.789 9.804 -6.277 1.00 0.00 N ATOM 341 CA VAL A 24 -2.137 9.262 -6.184 1.00 0.00 C ATOM 342 C VAL A 24 -2.737 9.035 -7.570 1.00 0.00 C ATOM 343 O VAL A 24 -3.691 8.273 -7.706 1.00 0.00 O ATOM 344 CB VAL A 24 -3.040 10.149 -5.311 1.00 0.00 C ATOM 345 CG1 VAL A 24 -2.247 11.162 -4.485 1.00 0.00 C ATOM 346 CG2 VAL A 24 -4.090 10.911 -6.110 1.00 0.00 C ATOM 0 H VAL A 24 -0.698 10.768 -5.956 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.071 8.290 -5.694 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.541 9.444 -4.647 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.934 11.762 -3.888 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.558 10.634 -3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.683 11.813 -5.152 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.693 11.517 -5.434 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.597 11.558 -6.835 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.733 10.204 -6.634 1.00 0.00 H new ATOM 356 N GLU A 25 -2.189 9.690 -8.598 1.00 0.00 N ATOM 357 CA GLU A 25 -2.694 9.562 -9.954 1.00 0.00 C ATOM 358 C GLU A 25 -2.104 8.341 -10.651 1.00 0.00 C ATOM 359 O GLU A 25 -2.741 7.781 -11.540 1.00 0.00 O ATOM 360 CB GLU A 25 -2.346 10.816 -10.750 1.00 0.00 C ATOM 361 CG GLU A 25 -3.004 12.052 -10.132 1.00 0.00 C ATOM 362 CD GLU A 25 -2.734 13.294 -10.979 1.00 0.00 C ATOM 363 OE1 GLU A 25 -1.707 13.960 -10.717 1.00 0.00 O ATOM 364 OE2 GLU A 25 -3.556 13.570 -11.882 1.00 0.00 O ATOM 0 H GLU A 25 -1.390 10.317 -8.508 1.00 0.00 H new ATOM 0 HA GLU A 25 -3.776 9.439 -9.903 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.264 10.948 -10.774 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.676 10.700 -11.782 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.079 11.892 -10.046 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.623 12.205 -9.122 1.00 0.00 H new ATOM 371 N ASP A 26 -0.896 7.920 -10.263 1.00 0.00 N ATOM 372 CA ASP A 26 -0.279 6.749 -10.865 1.00 0.00 C ATOM 373 C ASP A 26 -0.858 5.480 -10.252 1.00 0.00 C ATOM 374 O ASP A 26 -1.002 4.474 -10.945 1.00 0.00 O ATOM 375 CB ASP A 26 1.236 6.785 -10.645 1.00 0.00 C ATOM 376 CG ASP A 26 1.923 7.894 -11.441 1.00 0.00 C ATOM 377 OD1 ASP A 26 1.307 8.400 -12.406 1.00 0.00 O ATOM 378 OD2 ASP A 26 3.072 8.230 -11.075 1.00 0.00 O ATOM 0 H ASP A 26 -0.336 8.372 -9.541 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.485 6.754 -11.935 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.441 6.925 -9.584 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.663 5.823 -10.928 1.00 0.00 H new ATOM 383 N VAL A 27 -1.194 5.511 -8.961 1.00 0.00 N ATOM 384 CA VAL A 27 -1.740 4.339 -8.298 1.00 0.00 C ATOM 385 C VAL A 27 -3.177 4.082 -8.747 1.00 0.00 C ATOM 386 O VAL A 27 -3.567 2.927 -8.906 1.00 0.00 O ATOM 387 CB VAL A 27 -1.621 4.505 -6.779 1.00 0.00 C ATOM 388 CG1 VAL A 27 -2.497 5.643 -6.265 1.00 0.00 C ATOM 389 CG2 VAL A 27 -2.000 3.216 -6.060 1.00 0.00 C ATOM 0 H VAL A 27 -1.096 6.331 -8.363 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.165 3.458 -8.582 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.579 4.746 -6.568 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.385 5.729 -5.184 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.193 6.578 -6.737 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.540 5.437 -6.506 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.908 3.359 -4.983 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.029 2.952 -6.304 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.335 2.413 -6.378 1.00 0.00 H new ATOM 399 N GLN A 28 -3.980 5.132 -8.958 1.00 0.00 N ATOM 400 CA GLN A 28 -5.331 4.931 -9.464 1.00 0.00 C ATOM 401 C GLN A 28 -5.300 4.515 -10.937 1.00 0.00 C ATOM 402 O GLN A 28 -6.227 3.863 -11.414 1.00 0.00 O ATOM 403 CB GLN A 28 -6.176 6.188 -9.256 1.00 0.00 C ATOM 404 CG GLN A 28 -5.660 7.386 -10.050 1.00 0.00 C ATOM 405 CD GLN A 28 -6.466 8.637 -9.721 1.00 0.00 C ATOM 406 OE1 GLN A 28 -7.356 9.029 -10.471 1.00 0.00 O ATOM 407 NE2 GLN A 28 -6.156 9.272 -8.594 1.00 0.00 N ATOM 0 H GLN A 28 -3.721 6.104 -8.789 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.796 4.121 -8.901 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -7.205 5.981 -9.548 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.190 6.440 -8.196 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.608 7.555 -9.821 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -5.724 7.176 -11.118 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.410 8.916 -7.996 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.664 10.115 -8.327 1.00 0.00 H new ATOM 416 N ASN A 29 -4.237 4.887 -11.660 1.00 0.00 N ATOM 417 CA ASN A 29 -4.039 4.463 -13.039 1.00 0.00 C ATOM 418 C ASN A 29 -3.706 2.970 -13.111 1.00 0.00 C ATOM 419 O ASN A 29 -4.005 2.319 -14.112 1.00 0.00 O ATOM 420 CB ASN A 29 -2.909 5.306 -13.645 1.00 0.00 C ATOM 421 CG ASN A 29 -1.893 4.469 -14.412 1.00 0.00 C ATOM 422 OD1 ASN A 29 -1.994 4.299 -15.623 1.00 0.00 O ATOM 423 ND2 ASN A 29 -0.903 3.941 -13.696 1.00 0.00 N ATOM 0 H ASN A 29 -3.496 5.489 -11.301 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.957 4.614 -13.606 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.337 6.052 -14.314 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.399 5.848 -12.848 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.191 3.370 -14.153 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.856 4.107 -12.691 1.00 0.00 H new ATOM 430 N PHE A 30 -3.090 2.425 -12.058 1.00 0.00 N ATOM 431 CA PHE A 30 -2.665 1.033 -12.038 1.00 0.00 C ATOM 432 C PHE A 30 -3.782 0.104 -11.559 1.00 0.00 C ATOM 433 O PHE A 30 -3.741 -1.100 -11.806 1.00 0.00 O ATOM 434 CB PHE A 30 -1.436 0.930 -11.146 1.00 0.00 C ATOM 435 CG PHE A 30 -0.940 -0.479 -10.932 1.00 0.00 C ATOM 436 CD1 PHE A 30 -0.335 -1.184 -11.981 1.00 0.00 C ATOM 437 CD2 PHE A 30 -1.091 -1.079 -9.677 1.00 0.00 C ATOM 438 CE1 PHE A 30 0.111 -2.496 -11.774 1.00 0.00 C ATOM 439 CE2 PHE A 30 -0.653 -2.395 -9.472 1.00 0.00 C ATOM 440 CZ PHE A 30 -0.049 -3.101 -10.520 1.00 0.00 C ATOM 0 H PHE A 30 -2.875 2.938 -11.203 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.420 0.711 -13.050 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.633 1.523 -11.584 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.667 1.373 -10.177 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.213 -0.717 -12.947 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.545 -0.528 -8.866 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.578 -3.041 -12.581 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.781 -2.864 -8.507 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.294 -4.113 -10.362 1.00 0.00 H new ATOM 450 N LEU A 31 -4.782 0.664 -10.874 1.00 0.00 N ATOM 451 CA LEU A 31 -5.945 -0.069 -10.392 1.00 0.00 C ATOM 452 C LEU A 31 -7.133 0.224 -11.305 1.00 0.00 C ATOM 453 O LEU A 31 -8.134 0.800 -10.882 1.00 0.00 O ATOM 454 CB LEU A 31 -6.241 0.310 -8.936 1.00 0.00 C ATOM 455 CG LEU A 31 -5.421 -0.478 -7.910 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.929 -0.466 -8.217 1.00 0.00 C ATOM 457 CD2 LEU A 31 -5.646 0.125 -6.526 1.00 0.00 C ATOM 0 H LEU A 31 -4.802 1.656 -10.637 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.748 -1.141 -10.415 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.047 1.374 -8.801 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.301 0.152 -8.738 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.756 -1.514 -7.950 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.397 -1.039 -7.458 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.755 -0.912 -9.196 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.566 0.562 -8.217 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.066 -0.430 -5.789 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.329 1.168 -6.527 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.705 0.068 -6.272 1.00 0.00 H new ATOM 469 N SER A 32 -7.019 -0.178 -12.571 1.00 0.00 N ATOM 470 CA SER A 32 -8.078 -0.011 -13.550 1.00 0.00 C ATOM 471 C SER A 32 -9.386 -0.611 -13.042 1.00 0.00 C ATOM 472 O SER A 32 -9.390 -1.608 -12.323 1.00 0.00 O ATOM 473 CB SER A 32 -7.662 -0.678 -14.859 1.00 0.00 C ATOM 474 OG SER A 32 -6.445 -0.126 -15.319 1.00 0.00 O ATOM 0 H SER A 32 -6.183 -0.630 -12.942 1.00 0.00 H new ATOM 0 HA SER A 32 -8.241 1.053 -13.719 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.550 -1.752 -14.710 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.440 -0.540 -15.610 1.00 0.00 H new ATOM 0 HG SER A 32 -6.185 -0.561 -16.158 1.00 0.00 H new ATOM 480 N ASP A 33 -10.494 0.020 -13.436 1.00 0.00 N ATOM 481 CA ASP A 33 -11.862 -0.340 -13.072 1.00 0.00 C ATOM 482 C ASP A 33 -12.143 -0.328 -11.562 1.00 0.00 C ATOM 483 O ASP A 33 -13.286 -0.546 -11.163 1.00 0.00 O ATOM 484 CB ASP A 33 -12.235 -1.684 -13.702 1.00 0.00 C ATOM 485 CG ASP A 33 -12.080 -1.646 -15.221 1.00 0.00 C ATOM 486 OD1 ASP A 33 -12.938 -1.008 -15.871 1.00 0.00 O ATOM 487 OD2 ASP A 33 -11.109 -2.257 -15.721 1.00 0.00 O ATOM 0 H ASP A 33 -10.458 0.836 -14.047 1.00 0.00 H new ATOM 0 HA ASP A 33 -12.502 0.444 -13.477 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.602 -2.470 -13.289 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -13.264 -1.935 -13.445 1.00 0.00 H new ATOM 492 N CYS A 34 -11.138 -0.079 -10.716 1.00 0.00 N ATOM 493 CA CYS A 34 -11.340 0.020 -9.279 1.00 0.00 C ATOM 494 C CYS A 34 -11.846 1.413 -8.906 1.00 0.00 C ATOM 495 O CYS A 34 -12.069 2.264 -9.769 1.00 0.00 O ATOM 496 CB CYS A 34 -10.015 -0.254 -8.565 1.00 0.00 C ATOM 497 SG CYS A 34 -9.442 -1.933 -8.933 1.00 0.00 S ATOM 0 H CYS A 34 -10.171 0.058 -11.012 1.00 0.00 H new ATOM 0 HA CYS A 34 -12.085 -0.714 -8.973 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -9.266 0.471 -8.882 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.141 -0.133 -7.489 1.00 0.00 H new ATOM 0 HG CYS A 34 -9.314 -2.076 -10.219 1.00 0.00 H new ATOM 503 N THR A 35 -12.024 1.637 -7.603 1.00 0.00 N ATOM 504 CA THR A 35 -12.417 2.917 -7.041 1.00 0.00 C ATOM 505 C THR A 35 -11.612 3.116 -5.763 1.00 0.00 C ATOM 506 O THR A 35 -11.442 2.174 -4.995 1.00 0.00 O ATOM 507 CB THR A 35 -13.919 2.903 -6.745 1.00 0.00 C ATOM 508 OG1 THR A 35 -14.649 2.762 -7.946 1.00 0.00 O ATOM 509 CG2 THR A 35 -14.354 4.194 -6.058 1.00 0.00 C ATOM 0 H THR A 35 -11.894 0.912 -6.898 1.00 0.00 H new ATOM 0 HA THR A 35 -12.221 3.734 -7.735 1.00 0.00 H new ATOM 0 HB THR A 35 -14.119 2.060 -6.083 1.00 0.00 H new ATOM 0 HG1 THR A 35 -15.608 2.752 -7.746 1.00 0.00 H new ATOM 0 HG21 THR A 35 -15.425 4.157 -5.859 1.00 0.00 H new ATOM 0 HG22 THR A 35 -13.814 4.306 -5.118 1.00 0.00 H new ATOM 0 HG23 THR A 35 -14.134 5.043 -6.706 1.00 0.00 H new ATOM 517 N ILE A 36 -11.118 4.335 -5.535 1.00 0.00 N ATOM 518 CA ILE A 36 -10.211 4.637 -4.435 1.00 0.00 C ATOM 519 C ILE A 36 -10.991 5.270 -3.280 1.00 0.00 C ATOM 520 O ILE A 36 -10.553 6.243 -2.669 1.00 0.00 O ATOM 521 CB ILE A 36 -9.015 5.465 -4.946 1.00 0.00 C ATOM 522 CG1 ILE A 36 -8.249 4.686 -6.025 1.00 0.00 C ATOM 523 CG2 ILE A 36 -8.011 5.758 -3.828 1.00 0.00 C ATOM 524 CD1 ILE A 36 -8.770 4.986 -7.431 1.00 0.00 C ATOM 0 H ILE A 36 -11.340 5.144 -6.115 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.774 3.725 -4.028 1.00 0.00 H new ATOM 0 HB ILE A 36 -9.428 6.395 -5.337 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.190 4.938 -5.970 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.333 3.617 -5.828 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.183 6.343 -4.227 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.504 6.320 -3.035 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -7.631 4.819 -3.425 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -8.198 4.413 -8.161 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.822 4.709 -7.496 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.661 6.050 -7.640 1.00 0.00 H new ATOM 536 N HIS A 37 -12.163 4.693 -2.994 1.00 0.00 N ATOM 537 CA HIS A 37 -13.091 5.101 -1.940 1.00 0.00 C ATOM 538 C HIS A 37 -13.656 6.519 -2.112 1.00 0.00 C ATOM 539 O HIS A 37 -14.763 6.795 -1.655 1.00 0.00 O ATOM 540 CB HIS A 37 -12.403 4.895 -0.592 1.00 0.00 C ATOM 541 CG HIS A 37 -13.349 4.947 0.575 1.00 0.00 C ATOM 542 ND1 HIS A 37 -13.915 3.867 1.210 1.00 0.00 N ATOM 543 CD2 HIS A 37 -13.804 6.072 1.203 1.00 0.00 C ATOM 544 CE1 HIS A 37 -14.693 4.338 2.201 1.00 0.00 C ATOM 545 NE2 HIS A 37 -14.659 5.681 2.240 1.00 0.00 N ATOM 0 H HIS A 37 -12.505 3.888 -3.519 1.00 0.00 H new ATOM 0 HA HIS A 37 -13.978 4.471 -2.002 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -11.895 3.931 -0.595 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -11.636 5.659 -0.463 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -13.771 2.886 0.972 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -13.548 7.089 0.944 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -15.268 3.720 2.875 1.00 0.00 H new ATOM 553 N ASP A 38 -12.907 7.410 -2.765 1.00 0.00 N ATOM 554 CA ASP A 38 -13.318 8.765 -3.113 1.00 0.00 C ATOM 555 C ASP A 38 -12.500 9.291 -4.294 1.00 0.00 C ATOM 556 O ASP A 38 -12.967 10.167 -5.023 1.00 0.00 O ATOM 557 CB ASP A 38 -13.089 9.712 -1.931 1.00 0.00 C ATOM 558 CG ASP A 38 -14.163 9.597 -0.852 1.00 0.00 C ATOM 559 OD1 ASP A 38 -15.353 9.763 -1.200 1.00 0.00 O ATOM 560 OD2 ASP A 38 -13.784 9.346 0.313 1.00 0.00 O ATOM 0 H ASP A 38 -11.960 7.195 -3.077 1.00 0.00 H new ATOM 0 HA ASP A 38 -14.376 8.729 -3.374 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.115 9.502 -1.489 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -13.059 10.738 -2.297 1.00 0.00 H new ATOM 565 N GLY A 39 -11.286 8.763 -4.486 1.00 0.00 N ATOM 566 CA GLY A 39 -10.351 9.244 -5.491 1.00 0.00 C ATOM 567 C GLY A 39 -9.691 10.522 -4.997 1.00 0.00 C ATOM 568 O GLY A 39 -10.373 11.470 -4.613 1.00 0.00 O ATOM 0 H GLY A 39 -10.928 7.981 -3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -9.595 8.485 -5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -10.873 9.431 -6.429 1.00 0.00 H new ATOM 572 N ALA A 40 -8.357 10.540 -5.012 1.00 0.00 N ATOM 573 CA ALA A 40 -7.555 11.622 -4.464 1.00 0.00 C ATOM 574 C ALA A 40 -7.938 11.981 -3.021 1.00 0.00 C ATOM 575 O ALA A 40 -7.507 13.008 -2.500 1.00 0.00 O ATOM 576 CB ALA A 40 -7.635 12.828 -5.395 1.00 0.00 C ATOM 0 H ALA A 40 -7.799 9.787 -5.414 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.521 11.283 -4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.035 13.642 -4.988 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.255 12.554 -6.379 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.672 13.151 -5.484 1.00 0.00 H new ATOM 582 N ALA A 41 -8.745 11.130 -2.382 1.00 0.00 N ATOM 583 CA ALA A 41 -9.211 11.310 -1.016 1.00 0.00 C ATOM 584 C ALA A 41 -9.273 9.972 -0.273 1.00 0.00 C ATOM 585 O ALA A 41 -9.918 9.865 0.769 1.00 0.00 O ATOM 586 CB ALA A 41 -10.563 12.018 -1.040 1.00 0.00 C ATOM 0 H ALA A 41 -9.098 10.277 -2.816 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.504 11.933 -0.468 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.919 12.157 -0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.456 12.990 -1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.280 11.414 -1.596 1.00 0.00 H new ATOM 592 N GLY A 42 -8.597 8.952 -0.813 1.00 0.00 N ATOM 593 CA GLY A 42 -8.509 7.634 -0.197 1.00 0.00 C ATOM 594 C GLY A 42 -7.115 7.031 -0.372 1.00 0.00 C ATOM 595 O GLY A 42 -6.897 5.870 -0.026 1.00 0.00 O ATOM 0 H GLY A 42 -8.093 9.024 -1.697 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.744 7.710 0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.252 6.972 -0.641 1.00 0.00 H new ATOM 599 N VAL A 43 -6.169 7.811 -0.907 1.00 0.00 N ATOM 600 CA VAL A 43 -4.794 7.360 -1.089 1.00 0.00 C ATOM 601 C VAL A 43 -4.041 7.433 0.244 1.00 0.00 C ATOM 602 O VAL A 43 -4.448 8.165 1.145 1.00 0.00 O ATOM 603 CB VAL A 43 -4.102 8.234 -2.147 1.00 0.00 C ATOM 604 CG1 VAL A 43 -3.609 9.547 -1.537 1.00 0.00 C ATOM 605 CG2 VAL A 43 -2.929 7.463 -2.755 1.00 0.00 C ATOM 0 H VAL A 43 -6.338 8.766 -1.223 1.00 0.00 H new ATOM 0 HA VAL A 43 -4.793 6.325 -1.431 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.824 8.476 -2.927 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.123 10.146 -2.307 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.455 10.099 -1.128 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.896 9.333 -0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.437 8.082 -3.506 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.216 7.208 -1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.297 6.549 -3.222 1.00 0.00 H new ATOM 615 N HIS A 44 -2.945 6.680 0.370 1.00 0.00 N ATOM 616 CA HIS A 44 -2.061 6.730 1.528 1.00 0.00 C ATOM 617 C HIS A 44 -0.652 6.296 1.123 1.00 0.00 C ATOM 618 O HIS A 44 -0.475 5.666 0.083 1.00 0.00 O ATOM 619 CB HIS A 44 -2.572 5.792 2.621 1.00 0.00 C ATOM 620 CG HIS A 44 -3.721 6.352 3.415 1.00 0.00 C ATOM 621 ND1 HIS A 44 -3.655 7.370 4.338 1.00 0.00 N ATOM 622 CD2 HIS A 44 -5.025 5.944 3.359 1.00 0.00 C ATOM 623 CE1 HIS A 44 -4.892 7.562 4.826 1.00 0.00 C ATOM 624 NE2 HIS A 44 -5.768 6.717 4.257 1.00 0.00 N ATOM 0 H HIS A 44 -2.647 6.012 -0.340 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.040 7.752 1.905 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.882 4.852 2.164 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.752 5.561 3.301 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.415 5.158 2.729 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.148 8.297 5.575 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.769 6.653 4.442 1.00 0.00 H new ATOM 632 N PHE A 45 0.342 6.633 1.949 1.00 0.00 N ATOM 633 CA PHE A 45 1.742 6.294 1.728 1.00 0.00 C ATOM 634 C PHE A 45 2.440 6.115 3.079 1.00 0.00 C ATOM 635 O PHE A 45 1.857 6.436 4.115 1.00 0.00 O ATOM 636 CB PHE A 45 2.404 7.402 0.906 1.00 0.00 C ATOM 637 CG PHE A 45 1.807 7.557 -0.478 1.00 0.00 C ATOM 638 CD1 PHE A 45 2.213 6.706 -1.517 1.00 0.00 C ATOM 639 CD2 PHE A 45 0.845 8.547 -0.726 1.00 0.00 C ATOM 640 CE1 PHE A 45 1.637 6.824 -2.789 1.00 0.00 C ATOM 641 CE2 PHE A 45 0.273 8.670 -2.001 1.00 0.00 C ATOM 642 CZ PHE A 45 0.662 7.801 -3.030 1.00 0.00 C ATOM 0 H PHE A 45 0.188 7.161 2.808 1.00 0.00 H new ATOM 0 HA PHE A 45 1.822 5.358 1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 45 2.313 8.347 1.442 1.00 0.00 H new ATOM 0 HB3 PHE A 45 3.469 7.190 0.813 1.00 0.00 H new ATOM 0 HD1 PHE A 45 2.971 5.958 -1.336 1.00 0.00 H new ATOM 0 HD2 PHE A 45 0.544 9.216 0.066 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.945 6.161 -3.584 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.467 9.434 -2.190 1.00 0.00 H new ATOM 0 HZ PHE A 45 0.211 7.885 -4.008 1.00 0.00 H new ATOM 652 N ILE A 46 3.680 5.609 3.084 1.00 0.00 N ATOM 653 CA ILE A 46 4.387 5.320 4.329 1.00 0.00 C ATOM 654 C ILE A 46 5.819 5.852 4.269 1.00 0.00 C ATOM 655 O ILE A 46 6.616 5.420 3.436 1.00 0.00 O ATOM 656 CB ILE A 46 4.379 3.811 4.589 1.00 0.00 C ATOM 657 CG1 ILE A 46 2.954 3.265 4.447 1.00 0.00 C ATOM 658 CG2 ILE A 46 4.919 3.530 5.997 1.00 0.00 C ATOM 659 CD1 ILE A 46 2.946 1.748 4.574 1.00 0.00 C ATOM 0 H ILE A 46 4.210 5.393 2.239 1.00 0.00 H new ATOM 0 HA ILE A 46 3.877 5.821 5.152 1.00 0.00 H new ATOM 0 HB ILE A 46 5.017 3.314 3.858 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.313 3.703 5.212 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.542 3.557 3.481 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.913 2.456 6.181 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.939 3.906 6.077 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.289 4.028 6.734 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.925 1.380 4.470 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.570 1.314 3.792 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.337 1.463 5.550 1.00 0.00 H new ATOM 826 N ALA A 57 2.778 1.551 0.671 1.00 0.00 N ATOM 827 CA ALA A 57 1.648 2.459 0.706 1.00 0.00 C ATOM 828 C ALA A 57 0.351 1.656 0.833 1.00 0.00 C ATOM 829 O ALA A 57 0.384 0.430 0.945 1.00 0.00 O ATOM 830 CB ALA A 57 1.659 3.259 -0.597 1.00 0.00 C ATOM 0 HA ALA A 57 1.713 3.134 1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.819 3.954 -0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.592 3.817 -0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.573 2.577 -1.443 1.00 0.00 H new ATOM 836 N PHE A 58 -0.796 2.343 0.814 1.00 0.00 N ATOM 837 CA PHE A 58 -2.101 1.696 0.833 1.00 0.00 C ATOM 838 C PHE A 58 -3.071 2.426 -0.089 1.00 0.00 C ATOM 839 O PHE A 58 -2.811 3.546 -0.527 1.00 0.00 O ATOM 840 CB PHE A 58 -2.702 1.709 2.238 1.00 0.00 C ATOM 841 CG PHE A 58 -1.928 0.979 3.307 1.00 0.00 C ATOM 842 CD1 PHE A 58 -2.122 -0.394 3.517 1.00 0.00 C ATOM 843 CD2 PHE A 58 -1.020 1.687 4.100 1.00 0.00 C ATOM 844 CE1 PHE A 58 -1.432 -1.049 4.547 1.00 0.00 C ATOM 845 CE2 PHE A 58 -0.342 1.038 5.137 1.00 0.00 C ATOM 846 CZ PHE A 58 -0.547 -0.331 5.363 1.00 0.00 C ATOM 0 H PHE A 58 -0.840 3.362 0.785 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.954 0.669 0.500 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.819 2.747 2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.702 1.278 2.186 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.802 -0.946 2.886 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.842 2.735 3.912 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.582 -2.106 4.711 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.340 1.592 5.765 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.024 -0.831 6.165 1.00 0.00 H new ATOM 856 N VAL A 59 -4.199 1.771 -0.376 1.00 0.00 N ATOM 857 CA VAL A 59 -5.270 2.335 -1.180 1.00 0.00 C ATOM 858 C VAL A 59 -6.603 1.834 -0.633 1.00 0.00 C ATOM 859 O VAL A 59 -6.900 0.643 -0.724 1.00 0.00 O ATOM 860 CB VAL A 59 -5.116 1.903 -2.645 1.00 0.00 C ATOM 861 CG1 VAL A 59 -6.145 2.628 -3.511 1.00 0.00 C ATOM 862 CG2 VAL A 59 -3.728 2.227 -3.199 1.00 0.00 C ATOM 0 H VAL A 59 -4.390 0.824 -0.050 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.230 3.423 -1.134 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.265 0.824 -2.673 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -6.030 2.317 -4.549 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.149 2.381 -3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.990 3.704 -3.435 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.666 1.903 -4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.556 3.302 -3.143 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.971 1.707 -2.611 1.00 0.00 H new ATOM 872 N GLU A 60 -7.411 2.730 -0.065 1.00 0.00 N ATOM 873 CA GLU A 60 -8.754 2.371 0.369 1.00 0.00 C ATOM 874 C GLU A 60 -9.628 2.208 -0.870 1.00 0.00 C ATOM 875 O GLU A 60 -9.416 2.917 -1.853 1.00 0.00 O ATOM 876 CB GLU A 60 -9.339 3.479 1.247 1.00 0.00 C ATOM 877 CG GLU A 60 -8.507 3.714 2.506 1.00 0.00 C ATOM 878 CD GLU A 60 -9.155 4.789 3.377 1.00 0.00 C ATOM 879 OE1 GLU A 60 -9.110 5.971 2.970 1.00 0.00 O ATOM 880 OE2 GLU A 60 -9.690 4.420 4.445 1.00 0.00 O ATOM 0 H GLU A 60 -7.157 3.704 0.103 1.00 0.00 H new ATOM 0 HA GLU A 60 -8.718 1.446 0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.396 4.404 0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.358 3.216 1.530 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.417 2.785 3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.497 4.019 2.231 1.00 0.00 H new ATOM 887 N LEU A 61 -10.605 1.295 -0.845 1.00 0.00 N ATOM 888 CA LEU A 61 -11.502 1.140 -1.985 1.00 0.00 C ATOM 889 C LEU A 61 -12.957 1.232 -1.541 1.00 0.00 C ATOM 890 O LEU A 61 -13.243 1.513 -0.376 1.00 0.00 O ATOM 891 CB LEU A 61 -11.248 -0.178 -2.719 1.00 0.00 C ATOM 892 CG LEU A 61 -9.758 -0.477 -2.943 1.00 0.00 C ATOM 893 CD1 LEU A 61 -9.583 -1.937 -3.340 1.00 0.00 C ATOM 894 CD2 LEU A 61 -9.188 0.369 -4.077 1.00 0.00 C ATOM 0 H LEU A 61 -10.789 0.666 -0.063 1.00 0.00 H new ATOM 0 HA LEU A 61 -11.298 1.955 -2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -11.692 -0.994 -2.149 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -11.754 -0.151 -3.684 1.00 0.00 H new ATOM 0 HG LEU A 61 -9.236 -0.250 -2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -8.525 -2.147 -3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -9.965 -2.578 -2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -10.133 -2.132 -4.260 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -8.132 0.134 -4.211 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -9.727 0.153 -4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -9.297 1.426 -3.833 1.00 0.00 H new ATOM 906 N GLY A 62 -13.882 0.997 -2.475 1.00 0.00 N ATOM 907 CA GLY A 62 -15.298 1.207 -2.231 1.00 0.00 C ATOM 908 C GLY A 62 -16.097 -0.086 -2.087 1.00 0.00 C ATOM 909 O GLY A 62 -17.166 -0.064 -1.478 1.00 0.00 O ATOM 0 H GLY A 62 -13.666 0.658 -3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.417 1.799 -1.324 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -15.716 1.792 -3.051 1.00 0.00 H new ATOM 913 N SER A 63 -15.606 -1.204 -2.632 1.00 0.00 N ATOM 914 CA SER A 63 -16.314 -2.476 -2.553 1.00 0.00 C ATOM 915 C SER A 63 -15.337 -3.644 -2.516 1.00 0.00 C ATOM 916 O SER A 63 -14.159 -3.494 -2.831 1.00 0.00 O ATOM 917 CB SER A 63 -17.221 -2.645 -3.776 1.00 0.00 C ATOM 918 OG SER A 63 -18.167 -1.599 -3.853 1.00 0.00 O ATOM 0 H SER A 63 -14.719 -1.249 -3.133 1.00 0.00 H new ATOM 0 HA SER A 63 -16.905 -2.471 -1.637 1.00 0.00 H new ATOM 0 HB2 SER A 63 -16.616 -2.660 -4.683 1.00 0.00 H new ATOM 0 HB3 SER A 63 -17.737 -3.604 -3.721 1.00 0.00 H new ATOM 0 HG SER A 63 -18.733 -1.728 -4.642 1.00 0.00 H new ATOM 924 N GLU A 64 -15.836 -4.820 -2.126 1.00 0.00 N ATOM 925 CA GLU A 64 -15.055 -6.048 -2.155 1.00 0.00 C ATOM 926 C GLU A 64 -14.585 -6.324 -3.577 1.00 0.00 C ATOM 927 O GLU A 64 -13.508 -6.871 -3.793 1.00 0.00 O ATOM 928 CB GLU A 64 -15.945 -7.200 -1.687 1.00 0.00 C ATOM 929 CG GLU A 64 -15.210 -8.535 -1.773 1.00 0.00 C ATOM 930 CD GLU A 64 -16.073 -9.667 -1.223 1.00 0.00 C ATOM 931 OE1 GLU A 64 -16.844 -10.247 -2.021 1.00 0.00 O ATOM 932 OE2 GLU A 64 -15.959 -9.946 -0.007 1.00 0.00 O ATOM 0 H GLU A 64 -16.789 -4.942 -1.784 1.00 0.00 H new ATOM 0 HA GLU A 64 -14.187 -5.950 -1.503 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -16.264 -7.023 -0.660 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -16.847 -7.238 -2.298 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -14.947 -8.744 -2.810 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -14.277 -8.478 -1.212 1.00 0.00 H new ATOM 939 N ASP A 65 -15.395 -5.945 -4.563 1.00 0.00 N ATOM 940 CA ASP A 65 -15.051 -6.185 -5.947 1.00 0.00 C ATOM 941 C ASP A 65 -13.838 -5.359 -6.370 1.00 0.00 C ATOM 942 O ASP A 65 -13.127 -5.745 -7.296 1.00 0.00 O ATOM 943 CB ASP A 65 -16.268 -5.872 -6.806 1.00 0.00 C ATOM 944 CG ASP A 65 -17.369 -6.910 -6.595 1.00 0.00 C ATOM 945 OD1 ASP A 65 -17.057 -8.116 -6.719 1.00 0.00 O ATOM 946 OD2 ASP A 65 -18.514 -6.489 -6.314 1.00 0.00 O ATOM 0 H ASP A 65 -16.288 -5.473 -4.422 1.00 0.00 H new ATOM 0 HA ASP A 65 -14.772 -7.230 -6.080 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -16.646 -4.880 -6.559 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -15.980 -5.851 -7.857 1.00 0.00 H new ATOM 951 N ASP A 66 -13.590 -4.228 -5.706 1.00 0.00 N ATOM 952 CA ASP A 66 -12.431 -3.404 -6.000 1.00 0.00 C ATOM 953 C ASP A 66 -11.175 -4.034 -5.405 1.00 0.00 C ATOM 954 O ASP A 66 -10.126 -4.017 -6.046 1.00 0.00 O ATOM 955 CB ASP A 66 -12.644 -2.009 -5.412 1.00 0.00 C ATOM 956 CG ASP A 66 -13.827 -1.284 -6.046 1.00 0.00 C ATOM 957 OD1 ASP A 66 -13.979 -1.387 -7.282 1.00 0.00 O ATOM 958 OD2 ASP A 66 -14.567 -0.629 -5.279 1.00 0.00 O ATOM 0 H ASP A 66 -14.183 -3.866 -4.959 1.00 0.00 H new ATOM 0 HA ASP A 66 -12.305 -3.329 -7.080 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -12.806 -2.092 -4.337 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -11.740 -1.416 -5.553 1.00 0.00 H new ATOM 963 N VAL A 67 -11.261 -4.589 -4.190 1.00 0.00 N ATOM 964 CA VAL A 67 -10.103 -5.228 -3.575 1.00 0.00 C ATOM 965 C VAL A 67 -9.781 -6.510 -4.326 1.00 0.00 C ATOM 966 O VAL A 67 -8.611 -6.822 -4.527 1.00 0.00 O ATOM 967 CB VAL A 67 -10.312 -5.457 -2.069 1.00 0.00 C ATOM 968 CG1 VAL A 67 -11.709 -5.928 -1.697 1.00 0.00 C ATOM 969 CG2 VAL A 67 -9.326 -6.478 -1.508 1.00 0.00 C ATOM 0 H VAL A 67 -12.109 -4.607 -3.624 1.00 0.00 H new ATOM 0 HA VAL A 67 -9.242 -4.564 -3.652 1.00 0.00 H new ATOM 0 HB VAL A 67 -10.149 -4.471 -1.633 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -11.771 -6.065 -0.617 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -12.440 -5.183 -2.011 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -11.919 -6.874 -2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -9.507 -6.611 -0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -9.458 -7.431 -2.020 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -8.307 -6.122 -1.661 1.00 0.00 H new ATOM 979 N LYS A 68 -10.801 -7.258 -4.747 1.00 0.00 N ATOM 980 CA LYS A 68 -10.605 -8.432 -5.577 1.00 0.00 C ATOM 981 C LYS A 68 -9.843 -8.050 -6.844 1.00 0.00 C ATOM 982 O LYS A 68 -8.843 -8.686 -7.173 1.00 0.00 O ATOM 983 CB LYS A 68 -11.978 -9.014 -5.909 1.00 0.00 C ATOM 984 CG LYS A 68 -12.578 -9.696 -4.676 1.00 0.00 C ATOM 985 CD LYS A 68 -14.086 -9.910 -4.836 1.00 0.00 C ATOM 986 CE LYS A 68 -14.433 -10.665 -6.112 1.00 0.00 C ATOM 987 NZ LYS A 68 -15.894 -10.726 -6.312 1.00 0.00 N ATOM 0 H LYS A 68 -11.777 -7.064 -4.521 1.00 0.00 H new ATOM 0 HA LYS A 68 -10.014 -9.182 -5.052 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -12.642 -8.222 -6.254 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -11.889 -9.733 -6.723 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.088 -10.656 -4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -12.387 -9.087 -3.792 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -14.465 -10.462 -3.976 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -14.589 -8.943 -4.841 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -13.966 -10.175 -6.967 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -14.027 -11.675 -6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -16.107 -11.317 -7.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -16.343 -11.138 -5.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -16.264 -9.766 -6.467 1.00 0.00 H new ATOM 1001 N MET A 69 -10.308 -7.017 -7.553 1.00 0.00 N ATOM 1002 CA MET A 69 -9.677 -6.574 -8.790 1.00 0.00 C ATOM 1003 C MET A 69 -8.265 -6.041 -8.551 1.00 0.00 C ATOM 1004 O MET A 69 -7.423 -6.114 -9.444 1.00 0.00 O ATOM 1005 CB MET A 69 -10.533 -5.487 -9.442 1.00 0.00 C ATOM 1006 CG MET A 69 -11.726 -6.110 -10.166 1.00 0.00 C ATOM 1007 SD MET A 69 -12.633 -4.971 -11.245 1.00 0.00 S ATOM 1008 CE MET A 69 -13.074 -3.679 -10.053 1.00 0.00 C ATOM 0 H MET A 69 -11.127 -6.471 -7.284 1.00 0.00 H new ATOM 0 HA MET A 69 -9.599 -7.437 -9.451 1.00 0.00 H new ATOM 0 HB2 MET A 69 -10.885 -4.788 -8.683 1.00 0.00 H new ATOM 0 HB3 MET A 69 -9.930 -4.915 -10.147 1.00 0.00 H new ATOM 0 HG2 MET A 69 -11.373 -6.951 -10.763 1.00 0.00 H new ATOM 0 HG3 MET A 69 -12.415 -6.512 -9.423 1.00 0.00 H new ATOM 0 HE1 MET A 69 -13.757 -2.970 -10.521 1.00 0.00 H new ATOM 0 HE2 MET A 69 -13.558 -4.132 -9.188 1.00 0.00 H new ATOM 0 HE3 MET A 69 -12.173 -3.157 -9.732 1.00 0.00 H new ATOM 1018 N ALA A 70 -7.990 -5.505 -7.360 1.00 0.00 N ATOM 1019 CA ALA A 70 -6.669 -4.987 -7.042 1.00 0.00 C ATOM 1020 C ALA A 70 -5.666 -6.115 -6.805 1.00 0.00 C ATOM 1021 O ALA A 70 -4.474 -5.938 -7.051 1.00 0.00 O ATOM 1022 CB ALA A 70 -6.777 -4.094 -5.810 1.00 0.00 C ATOM 0 H ALA A 70 -8.669 -5.421 -6.603 1.00 0.00 H new ATOM 0 HA ALA A 70 -6.302 -4.408 -7.889 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -5.793 -3.698 -5.560 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -7.458 -3.269 -6.018 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -7.158 -4.676 -4.971 1.00 0.00 H new ATOM 1028 N LEU A 71 -6.131 -7.271 -6.330 1.00 0.00 N ATOM 1029 CA LEU A 71 -5.276 -8.423 -6.089 1.00 0.00 C ATOM 1030 C LEU A 71 -4.966 -9.182 -7.380 1.00 0.00 C ATOM 1031 O LEU A 71 -4.057 -10.009 -7.402 1.00 0.00 O ATOM 1032 CB LEU A 71 -5.975 -9.329 -5.074 1.00 0.00 C ATOM 1033 CG LEU A 71 -6.138 -8.593 -3.742 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -7.047 -9.391 -2.814 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -4.784 -8.376 -3.078 1.00 0.00 C ATOM 0 H LEU A 71 -7.113 -7.430 -6.103 1.00 0.00 H new ATOM 0 HA LEU A 71 -4.318 -8.085 -5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -6.951 -9.630 -5.454 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -5.395 -10.240 -4.927 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.588 -7.620 -3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -7.158 -8.860 -1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.025 -9.512 -3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.609 -10.372 -2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.922 -7.851 -2.133 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.311 -9.340 -2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.148 -7.781 -3.734 1.00 0.00 H new ATOM 1047 N LYS A 72 -5.711 -8.909 -8.457 1.00 0.00 N ATOM 1048 CA LYS A 72 -5.473 -9.547 -9.751 1.00 0.00 C ATOM 1049 C LYS A 72 -4.175 -9.102 -10.428 1.00 0.00 C ATOM 1050 O LYS A 72 -3.780 -9.711 -11.421 1.00 0.00 O ATOM 1051 CB LYS A 72 -6.625 -9.261 -10.712 1.00 0.00 C ATOM 1052 CG LYS A 72 -7.972 -9.758 -10.186 1.00 0.00 C ATOM 1053 CD LYS A 72 -7.960 -11.257 -9.883 1.00 0.00 C ATOM 1054 CE LYS A 72 -9.284 -11.642 -9.232 1.00 0.00 C ATOM 1055 NZ LYS A 72 -9.350 -13.093 -8.971 1.00 0.00 N ATOM 0 H LYS A 72 -6.487 -8.247 -8.455 1.00 0.00 H new ATOM 0 HA LYS A 72 -5.393 -10.612 -9.533 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -6.684 -8.188 -10.892 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -6.418 -9.734 -11.672 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -8.231 -9.209 -9.281 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -8.748 -9.544 -10.921 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -7.812 -11.826 -10.801 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -7.130 -11.501 -9.220 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -9.404 -11.096 -8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -10.110 -11.349 -9.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -10.262 -13.325 -8.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -9.259 -13.612 -9.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -8.576 -13.367 -8.333 1.00 0.00 H new ATOM 1069 N LYS A 73 -3.509 -8.061 -9.918 1.00 0.00 N ATOM 1070 CA LYS A 73 -2.276 -7.564 -10.517 1.00 0.00 C ATOM 1071 C LYS A 73 -1.183 -7.391 -9.467 1.00 0.00 C ATOM 1072 O LYS A 73 -0.347 -6.495 -9.561 1.00 0.00 O ATOM 1073 CB LYS A 73 -2.534 -6.296 -11.334 1.00 0.00 C ATOM 1074 CG LYS A 73 -2.894 -5.091 -10.478 1.00 0.00 C ATOM 1075 CD LYS A 73 -4.389 -4.998 -10.208 1.00 0.00 C ATOM 1076 CE LYS A 73 -4.644 -3.650 -9.557 1.00 0.00 C ATOM 1077 NZ LYS A 73 -3.911 -3.520 -8.284 1.00 0.00 N ATOM 0 H LYS A 73 -3.808 -7.548 -9.089 1.00 0.00 H new ATOM 0 HA LYS A 73 -1.906 -8.311 -11.219 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.646 -6.063 -11.921 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -3.342 -6.486 -12.040 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -2.359 -5.149 -9.530 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -2.560 -4.181 -10.977 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -4.954 -5.090 -11.135 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -4.713 -5.808 -9.555 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -4.341 -2.853 -10.236 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -5.712 -3.527 -9.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -4.480 -2.968 -7.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -3.729 -4.465 -7.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -3.006 -3.035 -8.452 1.00 0.00 H new ATOM 1091 N ASP A 74 -1.210 -8.269 -8.463 1.00 0.00 N ATOM 1092 CA ASP A 74 -0.338 -8.243 -7.294 1.00 0.00 C ATOM 1093 C ASP A 74 1.169 -8.122 -7.559 1.00 0.00 C ATOM 1094 O ASP A 74 1.915 -7.961 -6.596 1.00 0.00 O ATOM 1095 CB ASP A 74 -0.624 -9.481 -6.445 1.00 0.00 C ATOM 1096 CG ASP A 74 -0.096 -10.745 -7.116 1.00 0.00 C ATOM 1097 OD1 ASP A 74 1.097 -11.055 -6.898 1.00 0.00 O ATOM 1098 OD2 ASP A 74 -0.884 -11.391 -7.841 1.00 0.00 O ATOM 0 H ASP A 74 -1.868 -9.048 -8.444 1.00 0.00 H new ATOM 0 HA ASP A 74 -0.582 -7.316 -6.776 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -0.162 -9.367 -5.464 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.698 -9.574 -6.283 1.00 0.00 H new ATOM 1103 N ARG A 75 1.638 -8.193 -8.811 1.00 0.00 N ATOM 1104 CA ARG A 75 3.055 -7.998 -9.121 1.00 0.00 C ATOM 1105 C ARG A 75 3.287 -7.544 -10.563 1.00 0.00 C ATOM 1106 O ARG A 75 4.370 -7.758 -11.108 1.00 0.00 O ATOM 1107 CB ARG A 75 3.872 -9.242 -8.777 1.00 0.00 C ATOM 1108 CG ARG A 75 3.331 -10.511 -9.429 1.00 0.00 C ATOM 1109 CD ARG A 75 4.152 -11.677 -8.891 1.00 0.00 C ATOM 1110 NE ARG A 75 3.804 -12.941 -9.551 1.00 0.00 N ATOM 1111 CZ ARG A 75 2.713 -13.666 -9.284 1.00 0.00 C ATOM 1112 NH1 ARG A 75 1.821 -13.268 -8.379 1.00 0.00 N ATOM 1113 NH2 ARG A 75 2.508 -14.811 -9.932 1.00 0.00 N ATOM 0 H ARG A 75 1.054 -8.384 -9.625 1.00 0.00 H new ATOM 0 HA ARG A 75 3.407 -7.184 -8.488 1.00 0.00 H new ATOM 0 HB2 ARG A 75 4.904 -9.090 -9.092 1.00 0.00 H new ATOM 0 HB3 ARG A 75 3.885 -9.373 -7.695 1.00 0.00 H new ATOM 0 HG2 ARG A 75 2.275 -10.644 -9.195 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.412 -10.451 -10.514 1.00 0.00 H new ATOM 0 HD2 ARG A 75 5.213 -11.472 -9.036 1.00 0.00 H new ATOM 0 HD3 ARG A 75 3.989 -11.771 -7.817 1.00 0.00 H new ATOM 0 HE ARG A 75 4.441 -13.292 -10.266 1.00 0.00 H new ATOM 0 HH11 ARG A 75 1.963 -12.394 -7.873 1.00 0.00 H new ATOM 0 HH12 ARG A 75 0.996 -13.837 -8.192 1.00 0.00 H new ATOM 0 HH21 ARG A 75 3.182 -15.131 -10.628 1.00 0.00 H new ATOM 0 HH22 ARG A 75 1.677 -15.368 -9.732 1.00 0.00 H new ATOM 1127 N GLU A 76 2.284 -6.921 -11.189 1.00 0.00 N ATOM 1128 CA GLU A 76 2.411 -6.423 -12.553 1.00 0.00 C ATOM 1129 C GLU A 76 3.278 -5.163 -12.612 1.00 0.00 C ATOM 1130 O GLU A 76 4.078 -4.890 -11.718 1.00 0.00 O ATOM 1131 CB GLU A 76 1.035 -6.137 -13.154 1.00 0.00 C ATOM 1132 CG GLU A 76 0.146 -7.372 -13.090 1.00 0.00 C ATOM 1133 CD GLU A 76 0.841 -8.624 -13.624 1.00 0.00 C ATOM 1134 OE1 GLU A 76 1.178 -8.630 -14.829 1.00 0.00 O ATOM 1135 OE2 GLU A 76 1.029 -9.566 -12.822 1.00 0.00 O ATOM 0 H GLU A 76 1.372 -6.751 -10.766 1.00 0.00 H new ATOM 0 HA GLU A 76 2.901 -7.201 -13.139 1.00 0.00 H new ATOM 0 HB2 GLU A 76 0.562 -5.316 -12.616 1.00 0.00 H new ATOM 0 HB3 GLU A 76 1.146 -5.817 -14.190 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -0.159 -7.543 -12.058 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -0.762 -7.192 -13.665 1.00 0.00 H new ATOM 1142 N SER A 77 3.106 -4.393 -13.687 1.00 0.00 N ATOM 1143 CA SER A 77 3.869 -3.183 -13.947 1.00 0.00 C ATOM 1144 C SER A 77 2.978 -2.130 -14.599 1.00 0.00 C ATOM 1145 O SER A 77 2.047 -2.466 -15.330 1.00 0.00 O ATOM 1146 CB SER A 77 5.036 -3.529 -14.873 1.00 0.00 C ATOM 1147 OG SER A 77 5.697 -2.356 -15.303 1.00 0.00 O ATOM 0 H SER A 77 2.419 -4.601 -14.411 1.00 0.00 H new ATOM 0 HA SER A 77 4.249 -2.778 -13.009 1.00 0.00 H new ATOM 0 HB2 SER A 77 5.739 -4.179 -14.352 1.00 0.00 H new ATOM 0 HB3 SER A 77 4.669 -4.083 -15.737 1.00 0.00 H new ATOM 0 HG SER A 77 5.940 -1.813 -14.524 1.00 0.00 H new ATOM 1153 N MET A 78 3.268 -0.852 -14.335 1.00 0.00 N ATOM 1154 CA MET A 78 2.561 0.256 -14.966 1.00 0.00 C ATOM 1155 C MET A 78 2.988 0.392 -16.427 1.00 0.00 C ATOM 1156 O MET A 78 2.350 1.110 -17.194 1.00 0.00 O ATOM 1157 CB MET A 78 2.868 1.556 -14.220 1.00 0.00 C ATOM 1158 CG MET A 78 2.252 1.543 -12.824 1.00 0.00 C ATOM 1159 SD MET A 78 2.628 3.024 -11.851 1.00 0.00 S ATOM 1160 CE MET A 78 1.633 2.664 -10.385 1.00 0.00 C ATOM 0 H MET A 78 3.996 -0.562 -13.681 1.00 0.00 H new ATOM 0 HA MET A 78 1.490 0.058 -14.926 1.00 0.00 H new ATOM 0 HB2 MET A 78 3.947 1.690 -14.144 1.00 0.00 H new ATOM 0 HB3 MET A 78 2.480 2.404 -14.785 1.00 0.00 H new ATOM 0 HG2 MET A 78 1.170 1.443 -12.914 1.00 0.00 H new ATOM 0 HG3 MET A 78 2.610 0.665 -12.286 1.00 0.00 H new ATOM 0 HE1 MET A 78 2.070 3.160 -9.518 1.00 0.00 H new ATOM 0 HE2 MET A 78 0.617 3.027 -10.537 1.00 0.00 H new ATOM 0 HE3 MET A 78 1.612 1.588 -10.215 1.00 0.00 H new ATOM 1170 N GLY A 79 4.067 -0.300 -16.807 1.00 0.00 N ATOM 1171 CA GLY A 79 4.592 -0.280 -18.161 1.00 0.00 C ATOM 1172 C GLY A 79 6.104 -0.075 -18.170 1.00 0.00 C ATOM 1173 O GLY A 79 6.741 -0.281 -19.202 1.00 0.00 O ATOM 0 H GLY A 79 4.600 -0.893 -16.171 1.00 0.00 H new ATOM 0 HA2 GLY A 79 4.348 -1.217 -18.661 1.00 0.00 H new ATOM 0 HA3 GLY A 79 4.112 0.518 -18.727 1.00 0.00 H new ATOM 1177 N HIS A 80 6.685 0.326 -17.031 1.00 0.00 N ATOM 1178 CA HIS A 80 8.110 0.618 -16.951 1.00 0.00 C ATOM 1179 C HIS A 80 8.730 0.240 -15.603 1.00 0.00 C ATOM 1180 O HIS A 80 9.949 0.330 -15.462 1.00 0.00 O ATOM 1181 CB HIS A 80 8.326 2.113 -17.203 1.00 0.00 C ATOM 1182 CG HIS A 80 7.820 2.581 -18.543 1.00 0.00 C ATOM 1183 ND1 HIS A 80 6.687 3.328 -18.772 1.00 0.00 N ATOM 1184 CD2 HIS A 80 8.400 2.342 -19.759 1.00 0.00 C ATOM 1185 CE1 HIS A 80 6.595 3.533 -20.098 1.00 0.00 C ATOM 1186 NE2 HIS A 80 7.618 2.951 -20.747 1.00 0.00 N ATOM 0 H HIS A 80 6.182 0.454 -16.153 1.00 0.00 H new ATOM 0 HA HIS A 80 8.606 0.011 -17.709 1.00 0.00 H new ATOM 0 HB2 HIS A 80 7.827 2.681 -16.418 1.00 0.00 H new ATOM 0 HB3 HIS A 80 9.391 2.335 -17.129 1.00 0.00 H new ATOM 0 HD2 HIS A 80 9.306 1.779 -19.928 1.00 0.00 H new ATOM 0 HE1 HIS A 80 5.804 4.091 -20.577 1.00 0.00 H new ATOM 0 HE2 HIS A 80 7.789 2.953 -21.753 1.00 0.00 H new ATOM 1194 N ARG A 81 7.936 -0.179 -14.608 1.00 0.00 N ATOM 1195 CA ARG A 81 8.496 -0.557 -13.314 1.00 0.00 C ATOM 1196 C ARG A 81 7.582 -1.510 -12.543 1.00 0.00 C ATOM 1197 O ARG A 81 6.359 -1.457 -12.649 1.00 0.00 O ATOM 1198 CB ARG A 81 8.769 0.711 -12.493 1.00 0.00 C ATOM 1199 CG ARG A 81 9.511 0.415 -11.183 1.00 0.00 C ATOM 1200 CD ARG A 81 10.895 -0.185 -11.435 1.00 0.00 C ATOM 1201 NE ARG A 81 11.530 -0.600 -10.178 1.00 0.00 N ATOM 1202 CZ ARG A 81 12.852 -0.694 -10.001 1.00 0.00 C ATOM 1203 NH1 ARG A 81 13.697 -0.378 -10.981 1.00 0.00 N ATOM 1204 NH2 ARG A 81 13.338 -1.111 -8.835 1.00 0.00 N ATOM 0 H ARG A 81 6.922 -0.262 -14.676 1.00 0.00 H new ATOM 0 HA ARG A 81 9.429 -1.093 -13.491 1.00 0.00 H new ATOM 0 HB2 ARG A 81 9.357 1.407 -13.091 1.00 0.00 H new ATOM 0 HB3 ARG A 81 7.824 1.205 -12.268 1.00 0.00 H new ATOM 0 HG2 ARG A 81 9.613 1.335 -10.608 1.00 0.00 H new ATOM 0 HG3 ARG A 81 8.921 -0.274 -10.579 1.00 0.00 H new ATOM 0 HD2 ARG A 81 10.807 -1.043 -12.102 1.00 0.00 H new ATOM 0 HD3 ARG A 81 11.525 0.547 -11.940 1.00 0.00 H new ATOM 0 HE ARG A 81 10.925 -0.831 -9.390 1.00 0.00 H new ATOM 0 HH11 ARG A 81 13.338 -0.059 -11.881 1.00 0.00 H new ATOM 0 HH12 ARG A 81 14.703 -0.455 -10.831 1.00 0.00 H new ATOM 0 HH21 ARG A 81 12.702 -1.359 -8.077 1.00 0.00 H new ATOM 0 HH22 ARG A 81 14.346 -1.183 -8.699 1.00 0.00 H new ATOM 1218 N TYR A 82 8.224 -2.381 -11.763 1.00 0.00 N ATOM 1219 CA TYR A 82 7.635 -3.419 -10.934 1.00 0.00 C ATOM 1220 C TYR A 82 6.774 -2.814 -9.828 1.00 0.00 C ATOM 1221 O TYR A 82 7.212 -1.934 -9.084 1.00 0.00 O ATOM 1222 CB TYR A 82 8.843 -4.202 -10.407 1.00 0.00 C ATOM 1223 CG TYR A 82 8.692 -5.364 -9.447 1.00 0.00 C ATOM 1224 CD1 TYR A 82 7.485 -6.047 -9.204 1.00 0.00 C ATOM 1225 CD2 TYR A 82 9.861 -5.759 -8.782 1.00 0.00 C ATOM 1226 CE1 TYR A 82 7.465 -7.117 -8.290 1.00 0.00 C ATOM 1227 CE2 TYR A 82 9.849 -6.818 -7.871 1.00 0.00 C ATOM 1228 CZ TYR A 82 8.645 -7.511 -7.626 1.00 0.00 C ATOM 1229 OH TYR A 82 8.622 -8.556 -6.752 1.00 0.00 O ATOM 0 H TYR A 82 9.242 -2.374 -11.693 1.00 0.00 H new ATOM 0 HA TYR A 82 6.950 -4.072 -11.476 1.00 0.00 H new ATOM 0 HB2 TYR A 82 9.375 -4.582 -11.279 1.00 0.00 H new ATOM 0 HB3 TYR A 82 9.499 -3.479 -9.923 1.00 0.00 H new ATOM 0 HD1 TYR A 82 6.581 -5.752 -9.715 1.00 0.00 H new ATOM 0 HD2 TYR A 82 10.786 -5.236 -8.977 1.00 0.00 H new ATOM 0 HE1 TYR A 82 6.540 -7.640 -8.096 1.00 0.00 H new ATOM 0 HE2 TYR A 82 10.755 -7.104 -7.358 1.00 0.00 H new ATOM 0 HH TYR A 82 9.520 -8.695 -6.384 1.00 0.00 H new ATOM 1239 N ILE A 83 5.537 -3.309 -9.737 1.00 0.00 N ATOM 1240 CA ILE A 83 4.570 -2.901 -8.732 1.00 0.00 C ATOM 1241 C ILE A 83 4.179 -4.141 -7.941 1.00 0.00 C ATOM 1242 O ILE A 83 4.429 -5.259 -8.384 1.00 0.00 O ATOM 1243 CB ILE A 83 3.316 -2.303 -9.392 1.00 0.00 C ATOM 1244 CG1 ILE A 83 3.632 -1.248 -10.455 1.00 0.00 C ATOM 1245 CG2 ILE A 83 2.395 -1.678 -8.337 1.00 0.00 C ATOM 1246 CD1 ILE A 83 4.302 -0.004 -9.879 1.00 0.00 C ATOM 0 H ILE A 83 5.179 -4.019 -10.376 1.00 0.00 H new ATOM 0 HA ILE A 83 5.008 -2.141 -8.085 1.00 0.00 H new ATOM 0 HB ILE A 83 2.820 -3.137 -9.889 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.282 -1.686 -11.212 1.00 0.00 H new ATOM 0 HG13 ILE A 83 2.709 -0.958 -10.957 1.00 0.00 H new ATOM 0 HG21 ILE A 83 1.514 -1.261 -8.824 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.087 -2.443 -7.624 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.928 -0.886 -7.812 1.00 0.00 H new ATOM 0 HD11 ILE A 83 4.501 0.707 -10.681 1.00 0.00 H new ATOM 0 HD12 ILE A 83 3.644 0.456 -9.142 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.241 -0.284 -9.402 1.00 0.00 H new ATOM 1258 N GLU A 84 3.569 -3.950 -6.774 1.00 0.00 N ATOM 1259 CA GLU A 84 3.083 -5.042 -5.952 1.00 0.00 C ATOM 1260 C GLU A 84 1.831 -4.610 -5.192 1.00 0.00 C ATOM 1261 O GLU A 84 1.632 -3.422 -4.939 1.00 0.00 O ATOM 1262 CB GLU A 84 4.187 -5.464 -4.986 1.00 0.00 C ATOM 1263 CG GLU A 84 5.012 -6.605 -5.579 1.00 0.00 C ATOM 1264 CD GLU A 84 5.942 -7.190 -4.521 1.00 0.00 C ATOM 1265 OE1 GLU A 84 6.583 -6.379 -3.820 1.00 0.00 O ATOM 1266 OE2 GLU A 84 6.005 -8.434 -4.422 1.00 0.00 O ATOM 0 H GLU A 84 3.400 -3.027 -6.375 1.00 0.00 H new ATOM 0 HA GLU A 84 2.817 -5.891 -6.582 1.00 0.00 H new ATOM 0 HB2 GLU A 84 4.834 -4.614 -4.771 1.00 0.00 H new ATOM 0 HB3 GLU A 84 3.749 -5.779 -4.039 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.350 -7.382 -5.961 1.00 0.00 H new ATOM 0 HG3 GLU A 84 5.595 -6.240 -6.424 1.00 0.00 H new ATOM 1273 N VAL A 85 0.986 -5.582 -4.830 1.00 0.00 N ATOM 1274 CA VAL A 85 -0.284 -5.321 -4.162 1.00 0.00 C ATOM 1275 C VAL A 85 -0.584 -6.448 -3.181 1.00 0.00 C ATOM 1276 O VAL A 85 -0.077 -7.560 -3.331 1.00 0.00 O ATOM 1277 CB VAL A 85 -1.432 -5.251 -5.181 1.00 0.00 C ATOM 1278 CG1 VAL A 85 -2.659 -4.554 -4.584 1.00 0.00 C ATOM 1279 CG2 VAL A 85 -1.028 -4.494 -6.444 1.00 0.00 C ATOM 0 H VAL A 85 1.168 -6.572 -4.994 1.00 0.00 H new ATOM 0 HA VAL A 85 -0.204 -4.367 -3.640 1.00 0.00 H new ATOM 0 HB VAL A 85 -1.672 -6.283 -5.438 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -3.455 -4.519 -5.328 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -3.003 -5.108 -3.710 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -2.393 -3.539 -4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -1.869 -4.468 -7.137 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -0.742 -3.475 -6.182 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -0.184 -4.997 -6.916 1.00 0.00 H new ATOM 1289 N PHE A 86 -1.410 -6.166 -2.175 1.00 0.00 N ATOM 1290 CA PHE A 86 -1.804 -7.166 -1.197 1.00 0.00 C ATOM 1291 C PHE A 86 -3.116 -6.759 -0.537 1.00 0.00 C ATOM 1292 O PHE A 86 -3.542 -5.613 -0.654 1.00 0.00 O ATOM 1293 CB PHE A 86 -0.695 -7.289 -0.159 1.00 0.00 C ATOM 1294 CG PHE A 86 -0.693 -8.578 0.628 1.00 0.00 C ATOM 1295 CD1 PHE A 86 -0.162 -9.750 0.071 1.00 0.00 C ATOM 1296 CD2 PHE A 86 -1.218 -8.595 1.925 1.00 0.00 C ATOM 1297 CE1 PHE A 86 -0.131 -10.927 0.828 1.00 0.00 C ATOM 1298 CE2 PHE A 86 -1.189 -9.769 2.683 1.00 0.00 C ATOM 1299 CZ PHE A 86 -0.643 -10.939 2.135 1.00 0.00 C ATOM 0 H PHE A 86 -1.819 -5.245 -2.020 1.00 0.00 H new ATOM 0 HA PHE A 86 -1.956 -8.130 -1.683 1.00 0.00 H new ATOM 0 HB2 PHE A 86 0.266 -7.188 -0.663 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -0.778 -6.456 0.539 1.00 0.00 H new ATOM 0 HD1 PHE A 86 0.222 -9.745 -0.939 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -1.648 -7.696 2.342 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.288 -11.828 0.405 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -1.586 -9.775 3.687 1.00 0.00 H new ATOM 0 HZ PHE A 86 -0.617 -11.848 2.718 1.00 0.00 H new ATOM 1309 N LYS A 87 -3.762 -7.697 0.157 1.00 0.00 N ATOM 1310 CA LYS A 87 -5.053 -7.454 0.771 1.00 0.00 C ATOM 1311 C LYS A 87 -4.880 -6.747 2.115 1.00 0.00 C ATOM 1312 O LYS A 87 -3.859 -6.909 2.780 1.00 0.00 O ATOM 1313 CB LYS A 87 -5.750 -8.805 0.919 1.00 0.00 C ATOM 1314 CG LYS A 87 -7.236 -8.629 1.198 1.00 0.00 C ATOM 1315 CD LYS A 87 -7.912 -9.998 1.252 1.00 0.00 C ATOM 1316 CE LYS A 87 -9.410 -9.825 1.496 1.00 0.00 C ATOM 1317 NZ LYS A 87 -10.095 -11.130 1.553 1.00 0.00 N ATOM 0 H LYS A 87 -3.401 -8.640 0.305 1.00 0.00 H new ATOM 0 HA LYS A 87 -5.664 -6.796 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -5.615 -9.389 0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -5.289 -9.368 1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -7.379 -8.104 2.142 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -7.693 -8.017 0.420 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -7.746 -10.533 0.317 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -7.472 -10.600 2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -9.569 -9.287 2.430 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -9.843 -9.218 0.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -11.111 -10.982 1.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -9.962 -11.632 0.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -9.696 -11.698 2.328 1.00 0.00 H new ATOM 1331 N SER A 88 -5.879 -5.960 2.513 1.00 0.00 N ATOM 1332 CA SER A 88 -5.848 -5.217 3.767 1.00 0.00 C ATOM 1333 C SER A 88 -7.262 -5.051 4.332 1.00 0.00 C ATOM 1334 O SER A 88 -8.239 -5.468 3.713 1.00 0.00 O ATOM 1335 CB SER A 88 -5.183 -3.860 3.535 1.00 0.00 C ATOM 1336 OG SER A 88 -5.041 -3.163 4.757 1.00 0.00 O ATOM 0 H SER A 88 -6.733 -5.821 1.972 1.00 0.00 H new ATOM 0 HA SER A 88 -5.266 -5.773 4.502 1.00 0.00 H new ATOM 0 HB2 SER A 88 -4.205 -4.001 3.074 1.00 0.00 H new ATOM 0 HB3 SER A 88 -5.780 -3.270 2.840 1.00 0.00 H new ATOM 0 HG SER A 88 -4.612 -2.297 4.592 1.00 0.00 H new ATOM 1342 N HIS A 89 -7.367 -4.441 5.516 1.00 0.00 N ATOM 1343 CA HIS A 89 -8.615 -4.319 6.260 1.00 0.00 C ATOM 1344 C HIS A 89 -8.664 -3.024 7.075 1.00 0.00 C ATOM 1345 O HIS A 89 -9.528 -2.874 7.937 1.00 0.00 O ATOM 1346 CB HIS A 89 -8.752 -5.546 7.166 1.00 0.00 C ATOM 1347 CG HIS A 89 -7.505 -5.821 7.965 1.00 0.00 C ATOM 1348 ND1 HIS A 89 -7.231 -5.376 9.237 1.00 0.00 N ATOM 1349 CD2 HIS A 89 -6.430 -6.563 7.557 1.00 0.00 C ATOM 1350 CE1 HIS A 89 -6.005 -5.822 9.572 1.00 0.00 C ATOM 1351 NE2 HIS A 89 -5.477 -6.559 8.581 1.00 0.00 N ATOM 0 H HIS A 89 -6.571 -4.012 5.989 1.00 0.00 H new ATOM 0 HA HIS A 89 -9.451 -4.275 5.562 1.00 0.00 H new ATOM 0 HB2 HIS A 89 -9.590 -5.398 7.847 1.00 0.00 H new ATOM 0 HB3 HIS A 89 -8.988 -6.418 6.556 1.00 0.00 H new ATOM 0 HD2 HIS A 89 -6.334 -7.066 6.606 1.00 0.00 H new ATOM 0 HE1 HIS A 89 -5.513 -5.615 10.511 1.00 0.00 H new ATOM 0 HE2 HIS A 89 -4.568 -7.021 8.576 1.00 0.00 H new ATOM 1359 N ARG A 90 -7.738 -2.098 6.799 1.00 0.00 N ATOM 1360 CA ARG A 90 -7.705 -0.742 7.344 1.00 0.00 C ATOM 1361 C ARG A 90 -7.160 -0.664 8.770 1.00 0.00 C ATOM 1362 O ARG A 90 -6.605 0.365 9.149 1.00 0.00 O ATOM 1363 CB ARG A 90 -9.100 -0.111 7.255 1.00 0.00 C ATOM 1364 CG ARG A 90 -9.004 1.413 7.266 1.00 0.00 C ATOM 1365 CD ARG A 90 -10.396 2.023 7.122 1.00 0.00 C ATOM 1366 NE ARG A 90 -10.315 3.480 6.971 1.00 0.00 N ATOM 1367 CZ ARG A 90 -10.396 4.360 7.970 1.00 0.00 C ATOM 1368 NH1 ARG A 90 -10.563 3.959 9.229 1.00 0.00 N ATOM 1369 NH2 ARG A 90 -10.311 5.662 7.706 1.00 0.00 N ATOM 0 H ARG A 90 -6.962 -2.284 6.164 1.00 0.00 H new ATOM 0 HA ARG A 90 -7.003 -0.175 6.732 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -9.597 -0.443 6.343 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -9.711 -0.448 8.092 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -8.544 1.750 8.195 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -8.363 1.751 6.452 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -10.899 1.591 6.257 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -10.998 1.777 7.997 1.00 0.00 H new ATOM 0 HE ARG A 90 -10.187 3.849 6.029 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -10.631 2.964 9.443 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -10.623 4.647 9.980 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -10.185 5.980 6.745 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -10.372 6.341 8.465 1.00 0.00 H new ATOM 1383 N THR A 91 -7.301 -1.724 9.570 1.00 0.00 N ATOM 1384 CA THR A 91 -6.752 -1.718 10.922 1.00 0.00 C ATOM 1385 C THR A 91 -5.228 -1.739 10.863 1.00 0.00 C ATOM 1386 O THR A 91 -4.563 -1.074 11.654 1.00 0.00 O ATOM 1387 CB THR A 91 -7.264 -2.925 11.708 1.00 0.00 C ATOM 1388 OG1 THR A 91 -8.674 -2.938 11.692 1.00 0.00 O ATOM 1389 CG2 THR A 91 -6.781 -2.865 13.155 1.00 0.00 C ATOM 0 H THR A 91 -7.783 -2.584 9.308 1.00 0.00 H new ATOM 0 HA THR A 91 -7.076 -0.809 11.430 1.00 0.00 H new ATOM 0 HB THR A 91 -6.879 -3.831 11.241 1.00 0.00 H new ATOM 0 HG1 THR A 91 -9.000 -3.713 12.195 1.00 0.00 H new ATOM 0 HG21 THR A 91 -7.155 -3.732 13.700 1.00 0.00 H new ATOM 0 HG22 THR A 91 -5.691 -2.866 13.175 1.00 0.00 H new ATOM 0 HG23 THR A 91 -7.152 -1.954 13.625 1.00 0.00 H new ATOM 1397 N GLU A 92 -4.670 -2.507 9.921 1.00 0.00 N ATOM 1398 CA GLU A 92 -3.234 -2.525 9.696 1.00 0.00 C ATOM 1399 C GLU A 92 -2.794 -1.193 9.116 1.00 0.00 C ATOM 1400 O GLU A 92 -1.728 -0.698 9.468 1.00 0.00 O ATOM 1401 CB GLU A 92 -2.893 -3.659 8.729 1.00 0.00 C ATOM 1402 CG GLU A 92 -1.384 -3.750 8.490 1.00 0.00 C ATOM 1403 CD GLU A 92 -0.606 -4.069 9.768 1.00 0.00 C ATOM 1404 OE1 GLU A 92 -1.157 -4.792 10.627 1.00 0.00 O ATOM 1405 OE2 GLU A 92 0.542 -3.582 9.874 1.00 0.00 O ATOM 0 H GLU A 92 -5.199 -3.123 9.304 1.00 0.00 H new ATOM 0 HA GLU A 92 -2.713 -2.688 10.639 1.00 0.00 H new ATOM 0 HB2 GLU A 92 -3.258 -4.604 9.131 1.00 0.00 H new ATOM 0 HB3 GLU A 92 -3.405 -3.497 7.780 1.00 0.00 H new ATOM 0 HG2 GLU A 92 -1.183 -4.520 7.745 1.00 0.00 H new ATOM 0 HG3 GLU A 92 -1.027 -2.806 8.077 1.00 0.00 H new ATOM 1412 N MET A 93 -3.609 -0.611 8.232 1.00 0.00 N ATOM 1413 CA MET A 93 -3.270 0.653 7.606 1.00 0.00 C ATOM 1414 C MET A 93 -3.018 1.705 8.682 1.00 0.00 C ATOM 1415 O MET A 93 -2.031 2.429 8.617 1.00 0.00 O ATOM 1416 CB MET A 93 -4.414 1.074 6.684 1.00 0.00 C ATOM 1417 CG MET A 93 -4.036 2.321 5.889 1.00 0.00 C ATOM 1418 SD MET A 93 -5.365 2.953 4.835 1.00 0.00 S ATOM 1419 CE MET A 93 -6.386 3.737 6.110 1.00 0.00 C ATOM 0 H MET A 93 -4.505 -1.001 7.939 1.00 0.00 H new ATOM 0 HA MET A 93 -2.362 0.549 7.013 1.00 0.00 H new ATOM 0 HB2 MET A 93 -4.655 0.260 6.000 1.00 0.00 H new ATOM 0 HB3 MET A 93 -5.309 1.270 7.274 1.00 0.00 H new ATOM 0 HG2 MET A 93 -3.734 3.104 6.584 1.00 0.00 H new ATOM 0 HG3 MET A 93 -3.170 2.094 5.267 1.00 0.00 H new ATOM 0 HE1 MET A 93 -7.357 3.999 5.689 1.00 0.00 H new ATOM 0 HE2 MET A 93 -6.525 3.045 6.941 1.00 0.00 H new ATOM 0 HE3 MET A 93 -5.891 4.639 6.469 1.00 0.00 H new ATOM 1429 N ASP A 94 -3.911 1.786 9.671 1.00 0.00 N ATOM 1430 CA ASP A 94 -3.823 2.777 10.733 1.00 0.00 C ATOM 1431 C ASP A 94 -2.600 2.555 11.618 1.00 0.00 C ATOM 1432 O ASP A 94 -2.045 3.505 12.171 1.00 0.00 O ATOM 1433 CB ASP A 94 -5.086 2.670 11.581 1.00 0.00 C ATOM 1434 CG ASP A 94 -5.166 3.794 12.609 1.00 0.00 C ATOM 1435 OD1 ASP A 94 -5.176 4.970 12.185 1.00 0.00 O ATOM 1436 OD2 ASP A 94 -5.218 3.470 13.816 1.00 0.00 O ATOM 0 H ASP A 94 -4.715 1.163 9.753 1.00 0.00 H new ATOM 0 HA ASP A 94 -3.727 3.766 10.285 1.00 0.00 H new ATOM 0 HB2 ASP A 94 -5.963 2.703 10.935 1.00 0.00 H new ATOM 0 HB3 ASP A 94 -5.102 1.707 12.091 1.00 0.00 H new ATOM 1441 N TRP A 95 -2.184 1.294 11.748 1.00 0.00 N ATOM 1442 CA TRP A 95 -1.076 0.907 12.609 1.00 0.00 C ATOM 1443 C TRP A 95 0.285 1.314 12.041 1.00 0.00 C ATOM 1444 O TRP A 95 1.251 1.421 12.795 1.00 0.00 O ATOM 1445 CB TRP A 95 -1.134 -0.605 12.824 1.00 0.00 C ATOM 1446 CG TRP A 95 -0.083 -1.157 13.734 1.00 0.00 C ATOM 1447 CD1 TRP A 95 -0.218 -1.380 15.059 1.00 0.00 C ATOM 1448 CD2 TRP A 95 1.282 -1.564 13.406 1.00 0.00 C ATOM 1449 NE1 TRP A 95 0.962 -1.881 15.572 1.00 0.00 N ATOM 1450 CE2 TRP A 95 1.927 -2.004 14.595 1.00 0.00 C ATOM 1451 CE3 TRP A 95 2.040 -1.591 12.222 1.00 0.00 C ATOM 1452 CZ2 TRP A 95 3.259 -2.438 14.608 1.00 0.00 C ATOM 1453 CZ3 TRP A 95 3.377 -2.015 12.224 1.00 0.00 C ATOM 1454 CH2 TRP A 95 3.988 -2.439 13.412 1.00 0.00 C ATOM 0 H TRP A 95 -2.612 0.511 11.254 1.00 0.00 H new ATOM 0 HA TRP A 95 -1.180 1.435 13.557 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -2.113 -0.862 13.228 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -1.049 -1.098 11.855 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -1.115 -1.194 15.632 1.00 0.00 H new ATOM 0 HE1 TRP A 95 1.102 -2.129 16.551 1.00 0.00 H new ATOM 0 HE3 TRP A 95 1.584 -1.279 11.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 3.718 -2.768 15.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 3.940 -2.015 11.303 1.00 0.00 H new ATOM 0 HH2 TRP A 95 5.017 -2.765 13.405 1.00 0.00 H new ATOM 1465 N VAL A 96 0.377 1.540 10.727 1.00 0.00 N ATOM 1466 CA VAL A 96 1.641 1.903 10.086 1.00 0.00 C ATOM 1467 C VAL A 96 1.571 3.289 9.434 1.00 0.00 C ATOM 1468 O VAL A 96 2.601 3.848 9.062 1.00 0.00 O ATOM 1469 CB VAL A 96 2.059 0.794 9.110 1.00 0.00 C ATOM 1470 CG1 VAL A 96 0.977 0.551 8.075 1.00 0.00 C ATOM 1471 CG2 VAL A 96 3.381 1.107 8.412 1.00 0.00 C ATOM 0 H VAL A 96 -0.414 1.477 10.086 1.00 0.00 H new ATOM 0 HA VAL A 96 2.418 1.984 10.846 1.00 0.00 H new ATOM 0 HB VAL A 96 2.200 -0.109 9.703 1.00 0.00 H new ATOM 0 HG11 VAL A 96 1.295 -0.239 7.394 1.00 0.00 H new ATOM 0 HG12 VAL A 96 0.056 0.250 8.575 1.00 0.00 H new ATOM 0 HG13 VAL A 96 0.801 1.467 7.511 1.00 0.00 H new ATOM 0 HG21 VAL A 96 3.635 0.294 7.732 1.00 0.00 H new ATOM 0 HG22 VAL A 96 3.284 2.035 7.848 1.00 0.00 H new ATOM 0 HG23 VAL A 96 4.169 1.216 9.157 1.00 0.00 H new ATOM 1481 N LEU A 97 0.375 3.870 9.286 1.00 0.00 N ATOM 1482 CA LEU A 97 0.243 5.237 8.801 1.00 0.00 C ATOM 1483 C LEU A 97 0.686 6.254 9.858 1.00 0.00 C ATOM 1484 O LEU A 97 0.729 7.449 9.572 1.00 0.00 O ATOM 1485 CB LEU A 97 -1.214 5.505 8.404 1.00 0.00 C ATOM 1486 CG LEU A 97 -1.423 5.669 6.896 1.00 0.00 C ATOM 1487 CD1 LEU A 97 -0.686 6.899 6.369 1.00 0.00 C ATOM 1488 CD2 LEU A 97 -0.954 4.439 6.123 1.00 0.00 C ATOM 0 H LEU A 97 -0.511 3.410 9.496 1.00 0.00 H new ATOM 0 HA LEU A 97 0.891 5.351 7.932 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -1.835 4.683 8.760 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -1.559 6.407 8.909 1.00 0.00 H new ATOM 0 HG LEU A 97 -2.495 5.794 6.742 1.00 0.00 H new ATOM 0 HD11 LEU A 97 -0.852 6.991 5.296 1.00 0.00 H new ATOM 0 HD12 LEU A 97 -1.061 7.791 6.872 1.00 0.00 H new ATOM 0 HD13 LEU A 97 0.381 6.795 6.563 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -1.119 4.594 5.057 1.00 0.00 H new ATOM 0 HD22 LEU A 97 0.108 4.278 6.306 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -1.516 3.565 6.454 1.00 0.00 H new ATOM 1500 N LYS A 98 1.013 5.794 11.074 1.00 0.00 N ATOM 1501 CA LYS A 98 1.417 6.667 12.167 1.00 0.00 C ATOM 1502 C LYS A 98 2.692 6.181 12.855 1.00 0.00 C ATOM 1503 O LYS A 98 3.126 6.779 13.838 1.00 0.00 O ATOM 1504 CB LYS A 98 0.273 6.768 13.172 1.00 0.00 C ATOM 1505 CG LYS A 98 -0.977 7.340 12.501 1.00 0.00 C ATOM 1506 CD LYS A 98 -1.981 7.815 13.548 1.00 0.00 C ATOM 1507 CE LYS A 98 -2.336 6.713 14.547 1.00 0.00 C ATOM 1508 NZ LYS A 98 -2.977 5.559 13.888 1.00 0.00 N ATOM 0 H LYS A 98 1.002 4.804 11.320 1.00 0.00 H new ATOM 0 HA LYS A 98 1.640 7.651 11.753 1.00 0.00 H new ATOM 0 HB2 LYS A 98 0.054 5.783 13.584 1.00 0.00 H new ATOM 0 HB3 LYS A 98 0.569 7.404 14.007 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.700 8.171 11.852 1.00 0.00 H new ATOM 0 HG3 LYS A 98 -1.436 6.581 11.868 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -1.568 8.670 14.084 1.00 0.00 H new ATOM 0 HD3 LYS A 98 -2.888 8.158 13.050 1.00 0.00 H new ATOM 0 HE2 LYS A 98 -1.432 6.383 15.059 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -3.005 7.115 15.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -3.339 4.904 14.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -3.765 5.891 13.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 -2.280 5.068 13.293 1.00 0.00 H new