USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 496 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 Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.076 X(o=-0.076,f=0) USER MOD Single : A 22 ASN : amide:sc= -1.16 K(o=-1.2,f=-3.2!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -1.3 K(o=-1.3,f=-0.0047) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc=-0.00766 (180deg=-0.069) USER MOD Single : A 30 ASN : amide:sc=-0.00739 X(o=-0.0074,f=-0.0074) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -9.95! C(o=-10!,f=-7.6!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.245 K(o=-0.25,f=-1!) USER MOD Single : A 45 ASN : amide:sc= -3.54! K(o=-3.5!,f=-1.2) USER MOD Single : A 46 ASN : amide:sc= -0.28 X(o=-0.28,f=-0.27) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 168:sc= -0.0514 (180deg=-0.28) USER MOD Single : A 59 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.073) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 12.069 -7.307 1.754 1.00 52.43 N ATOM 140 CA CYS A 9 11.366 -6.073 1.602 1.00 43.11 C ATOM 141 C CYS A 9 10.200 -6.026 2.571 1.00 53.45 C ATOM 142 O CYS A 9 9.648 -7.077 2.924 1.00 35.15 O ATOM 143 CB CYS A 9 10.876 -5.951 0.158 1.00 22.34 C ATOM 144 SG CYS A 9 12.198 -6.139 -1.097 1.00 5.35 S ATOM 0 HA CYS A 9 12.029 -5.236 1.823 1.00 43.11 H new ATOM 0 HB2 CYS A 9 10.110 -6.706 -0.020 1.00 22.34 H new ATOM 0 HB3 CYS A 9 10.401 -4.979 0.027 1.00 22.34 H new ATOM 149 N PRO A 10 9.845 -4.809 3.068 1.00 54.51 N ATOM 150 CA PRO A 10 8.686 -4.596 3.963 1.00 1.21 C ATOM 151 C PRO A 10 7.390 -5.212 3.411 1.00 33.31 C ATOM 152 O PRO A 10 6.477 -5.545 4.170 1.00 2.12 O ATOM 153 CB PRO A 10 8.575 -3.069 4.031 1.00 24.14 C ATOM 154 CG PRO A 10 9.968 -2.596 3.824 1.00 51.13 C ATOM 155 CD PRO A 10 10.585 -3.544 2.837 1.00 15.45 C ATOM 0 HA PRO A 10 8.825 -5.073 4.933 1.00 1.21 H new ATOM 0 HB2 PRO A 10 7.905 -2.683 3.263 1.00 24.14 H new ATOM 0 HB3 PRO A 10 8.181 -2.740 4.993 1.00 24.14 H new ATOM 0 HG2 PRO A 10 9.981 -1.574 3.444 1.00 51.13 H new ATOM 0 HG3 PRO A 10 10.523 -2.594 4.762 1.00 51.13 H new ATOM 0 HD2 PRO A 10 10.467 -3.191 1.813 1.00 15.45 H new ATOM 0 HD3 PRO A 10 11.654 -3.666 3.011 1.00 15.45 H new ATOM 163 N CYS A 11 7.314 -5.342 2.101 1.00 20.35 N ATOM 164 CA CYS A 11 6.207 -6.018 1.480 1.00 72.13 C ATOM 165 C CYS A 11 6.715 -7.040 0.493 1.00 72.15 C ATOM 166 O CYS A 11 7.743 -6.830 -0.159 1.00 11.15 O ATOM 167 CB CYS A 11 5.306 -5.027 0.740 1.00 25.21 C ATOM 168 SG CYS A 11 4.489 -3.796 1.794 1.00 3.34 S ATOM 0 H CYS A 11 8.012 -4.984 1.449 1.00 20.35 H new ATOM 0 HA CYS A 11 5.631 -6.508 2.265 1.00 72.13 H new ATOM 0 HB2 CYS A 11 5.903 -4.504 -0.007 1.00 25.21 H new ATOM 0 HB3 CYS A 11 4.541 -5.587 0.202 1.00 25.21 H new ATOM 173 N ARG A 12 6.010 -8.136 0.381 1.00 55.15 N ATOM 174 CA ARG A 12 6.315 -9.140 -0.619 1.00 73.24 C ATOM 175 C ARG A 12 5.217 -9.194 -1.636 1.00 24.42 C ATOM 176 O ARG A 12 5.390 -9.720 -2.735 1.00 40.31 O ATOM 177 CB ARG A 12 6.529 -10.515 -0.001 1.00 41.32 C ATOM 178 CG ARG A 12 7.759 -10.615 0.866 1.00 30.15 C ATOM 179 CD ARG A 12 7.966 -12.028 1.376 1.00 72.21 C ATOM 180 NE ARG A 12 8.085 -12.993 0.272 1.00 34.32 N ATOM 181 CZ ARG A 12 8.665 -14.191 0.350 1.00 43.34 C ATOM 182 NH1 ARG A 12 9.312 -14.556 1.456 1.00 73.32 N ATOM 183 NH2 ARG A 12 8.626 -15.010 -0.698 1.00 13.32 N ATOM 0 H ARG A 12 5.212 -8.362 0.974 1.00 55.15 H new ATOM 0 HA ARG A 12 7.248 -8.854 -1.103 1.00 73.24 H new ATOM 0 HB2 ARG A 12 5.655 -10.773 0.596 1.00 41.32 H new ATOM 0 HB3 ARG A 12 6.599 -11.254 -0.800 1.00 41.32 H new ATOM 0 HG2 ARG A 12 8.634 -10.301 0.296 1.00 30.15 H new ATOM 0 HG3 ARG A 12 7.667 -9.932 1.711 1.00 30.15 H new ATOM 0 HD2 ARG A 12 8.866 -12.065 1.990 1.00 72.21 H new ATOM 0 HD3 ARG A 12 7.131 -12.310 2.017 1.00 72.21 H new ATOM 0 HE ARG A 12 7.691 -12.723 -0.629 1.00 34.32 H new ATOM 0 HH11 ARG A 12 9.366 -13.917 2.250 1.00 73.32 H new ATOM 0 HH12 ARG A 12 9.754 -15.474 1.509 1.00 73.32 H new ATOM 0 HH21 ARG A 12 8.154 -14.720 -1.555 1.00 13.32 H new ATOM 0 HH22 ARG A 12 9.068 -15.928 -0.645 1.00 13.32 H new ATOM 197 N PHE A 13 4.095 -8.630 -1.280 1.00 64.42 N ATOM 198 CA PHE A 13 2.969 -8.598 -2.150 1.00 61.12 C ATOM 199 C PHE A 13 2.572 -7.164 -2.382 1.00 25.00 C ATOM 200 O PHE A 13 2.704 -6.332 -1.488 1.00 44.55 O ATOM 201 CB PHE A 13 1.777 -9.388 -1.549 1.00 14.31 C ATOM 202 CG PHE A 13 1.174 -8.799 -0.286 1.00 4.04 C ATOM 203 CD1 PHE A 13 1.754 -9.019 0.952 1.00 40.34 C ATOM 204 CD2 PHE A 13 0.027 -8.021 -0.351 1.00 20.33 C ATOM 205 CE1 PHE A 13 1.203 -8.476 2.097 1.00 53.12 C ATOM 206 CE2 PHE A 13 -0.526 -7.478 0.788 1.00 73.15 C ATOM 207 CZ PHE A 13 0.062 -7.704 2.015 1.00 64.12 C ATOM 0 H PHE A 13 3.943 -8.182 -0.376 1.00 64.42 H new ATOM 0 HA PHE A 13 3.239 -9.069 -3.095 1.00 61.12 H new ATOM 0 HB2 PHE A 13 0.995 -9.462 -2.304 1.00 14.31 H new ATOM 0 HB3 PHE A 13 2.108 -10.404 -1.333 1.00 14.31 H new ATOM 0 HD1 PHE A 13 2.647 -9.622 1.023 1.00 40.34 H new ATOM 0 HD2 PHE A 13 -0.439 -7.838 -1.308 1.00 20.33 H new ATOM 0 HE1 PHE A 13 1.665 -8.656 3.056 1.00 53.12 H new ATOM 0 HE2 PHE A 13 -1.420 -6.875 0.720 1.00 73.15 H new ATOM 0 HZ PHE A 13 -0.369 -7.278 2.909 1.00 64.12 H new ATOM 217 N PHE A 14 2.147 -6.872 -3.564 1.00 43.32 N ATOM 218 CA PHE A 14 1.614 -5.581 -3.896 1.00 34.30 C ATOM 219 C PHE A 14 0.362 -5.804 -4.673 1.00 42.34 C ATOM 220 O PHE A 14 0.341 -6.608 -5.618 1.00 1.32 O ATOM 221 CB PHE A 14 2.565 -4.753 -4.739 1.00 65.13 C ATOM 222 CG PHE A 14 3.874 -4.393 -4.128 1.00 74.22 C ATOM 223 CD1 PHE A 14 3.943 -3.520 -3.073 1.00 11.52 C ATOM 224 CD2 PHE A 14 5.045 -4.906 -4.645 1.00 41.32 C ATOM 225 CE1 PHE A 14 5.147 -3.164 -2.533 1.00 34.01 C ATOM 226 CE2 PHE A 14 6.258 -4.560 -4.111 1.00 72.13 C ATOM 227 CZ PHE A 14 6.317 -3.684 -3.051 1.00 1.22 C ATOM 0 H PHE A 14 2.157 -7.529 -4.344 1.00 43.32 H new ATOM 0 HA PHE A 14 1.441 -5.031 -2.971 1.00 34.30 H new ATOM 0 HB2 PHE A 14 2.761 -5.298 -5.662 1.00 65.13 H new ATOM 0 HB3 PHE A 14 2.056 -3.830 -5.016 1.00 65.13 H new ATOM 0 HD1 PHE A 14 3.033 -3.108 -2.663 1.00 11.52 H new ATOM 0 HD2 PHE A 14 5.005 -5.589 -5.481 1.00 41.32 H new ATOM 0 HE1 PHE A 14 5.184 -2.476 -1.701 1.00 34.01 H new ATOM 0 HE2 PHE A 14 7.167 -4.974 -4.521 1.00 72.13 H new ATOM 0 HZ PHE A 14 7.271 -3.405 -2.628 1.00 1.22 H new ATOM 237 N GLU A 15 -0.662 -5.136 -4.293 1.00 1.31 N ATOM 238 CA GLU A 15 -1.922 -5.279 -4.925 1.00 20.52 C ATOM 239 C GLU A 15 -2.035 -4.380 -6.109 1.00 4.31 C ATOM 240 O GLU A 15 -1.506 -3.257 -6.129 1.00 64.22 O ATOM 241 CB GLU A 15 -3.034 -5.020 -3.954 1.00 31.25 C ATOM 242 CG GLU A 15 -3.106 -6.019 -2.845 1.00 1.32 C ATOM 243 CD GLU A 15 -3.484 -7.391 -3.320 1.00 62.13 C ATOM 244 OE1 GLU A 15 -4.677 -7.622 -3.562 1.00 44.24 O ATOM 245 OE2 GLU A 15 -2.611 -8.266 -3.446 1.00 52.32 O ATOM 0 H GLU A 15 -0.651 -4.465 -3.525 1.00 1.31 H new ATOM 0 HA GLU A 15 -2.006 -6.307 -5.277 1.00 20.52 H new ATOM 0 HB2 GLU A 15 -2.908 -4.025 -3.527 1.00 31.25 H new ATOM 0 HB3 GLU A 15 -3.982 -5.018 -4.492 1.00 31.25 H new ATOM 0 HG2 GLU A 15 -2.140 -6.067 -2.343 1.00 1.32 H new ATOM 0 HG3 GLU A 15 -3.833 -5.682 -2.106 1.00 1.32 H new ATOM 252 N SER A 16 -2.712 -4.869 -7.077 1.00 50.25 N ATOM 253 CA SER A 16 -2.891 -4.159 -8.318 1.00 2.25 C ATOM 254 C SER A 16 -4.369 -4.082 -8.703 1.00 4.52 C ATOM 255 O SER A 16 -4.721 -3.737 -9.827 1.00 71.02 O ATOM 256 CB SER A 16 -2.082 -4.863 -9.392 1.00 34.34 C ATOM 257 OG SER A 16 -2.417 -6.241 -9.435 1.00 54.04 O ATOM 0 H SER A 16 -3.168 -5.781 -7.046 1.00 50.25 H new ATOM 0 HA SER A 16 -2.541 -3.133 -8.207 1.00 2.25 H new ATOM 0 HB2 SER A 16 -2.275 -4.404 -10.362 1.00 34.34 H new ATOM 0 HB3 SER A 16 -1.017 -4.746 -9.190 1.00 34.34 H new ATOM 0 HG SER A 16 -1.890 -6.684 -10.133 1.00 54.04 H new ATOM 263 N HIS A 17 -5.225 -4.367 -7.748 1.00 35.25 N ATOM 264 CA HIS A 17 -6.664 -4.373 -7.986 1.00 14.31 C ATOM 265 C HIS A 17 -7.307 -3.407 -6.975 1.00 55.25 C ATOM 266 O HIS A 17 -8.505 -3.454 -6.700 1.00 21.20 O ATOM 267 CB HIS A 17 -7.172 -5.829 -7.798 1.00 71.01 C ATOM 268 CG HIS A 17 -8.576 -6.125 -8.274 1.00 25.42 C ATOM 269 ND1 HIS A 17 -8.845 -6.640 -9.521 1.00 64.02 N ATOM 270 CD2 HIS A 17 -9.777 -6.019 -7.656 1.00 53.10 C ATOM 271 CE1 HIS A 17 -10.136 -6.835 -9.648 1.00 44.51 C ATOM 272 NE2 HIS A 17 -10.726 -6.469 -8.534 1.00 12.40 N ATOM 0 H HIS A 17 -4.955 -4.600 -6.792 1.00 35.25 H new ATOM 0 HA HIS A 17 -6.923 -4.046 -8.993 1.00 14.31 H new ATOM 0 HB2 HIS A 17 -6.488 -6.498 -8.320 1.00 71.01 H new ATOM 0 HB3 HIS A 17 -7.113 -6.076 -6.738 1.00 71.01 H new ATOM 0 HD2 HIS A 17 -9.953 -5.649 -6.657 1.00 53.10 H new ATOM 0 HE1 HIS A 17 -10.631 -7.231 -10.523 1.00 44.51 H new ATOM 0 HE2 HIS A 17 -11.729 -6.513 -8.352 1.00 12.40 H new ATOM 281 N VAL A 18 -6.481 -2.502 -6.467 1.00 43.03 N ATOM 282 CA VAL A 18 -6.891 -1.562 -5.431 1.00 14.53 C ATOM 283 C VAL A 18 -7.610 -0.377 -6.051 1.00 34.43 C ATOM 284 O VAL A 18 -7.284 0.023 -7.169 1.00 34.11 O ATOM 285 CB VAL A 18 -5.675 -1.029 -4.626 1.00 20.14 C ATOM 286 CG1 VAL A 18 -6.125 -0.211 -3.412 1.00 63.05 C ATOM 287 CG2 VAL A 18 -4.771 -2.155 -4.195 1.00 14.52 C ATOM 0 H VAL A 18 -5.510 -2.398 -6.760 1.00 43.03 H new ATOM 0 HA VAL A 18 -7.556 -2.101 -4.756 1.00 14.53 H new ATOM 0 HB VAL A 18 -5.111 -0.372 -5.288 1.00 20.14 H new ATOM 0 HG11 VAL A 18 -5.250 0.147 -2.870 1.00 63.05 H new ATOM 0 HG12 VAL A 18 -6.718 0.640 -3.746 1.00 63.05 H new ATOM 0 HG13 VAL A 18 -6.728 -0.837 -2.754 1.00 63.05 H new ATOM 0 HG21 VAL A 18 -3.929 -1.751 -3.634 1.00 14.52 H new ATOM 0 HG22 VAL A 18 -5.328 -2.848 -3.565 1.00 14.52 H new ATOM 0 HG23 VAL A 18 -4.401 -2.682 -5.075 1.00 14.52 H new ATOM 297 N ALA A 19 -8.585 0.155 -5.348 1.00 72.14 N ATOM 298 CA ALA A 19 -9.315 1.315 -5.793 1.00 65.21 C ATOM 299 C ALA A 19 -9.052 2.505 -4.877 1.00 54.54 C ATOM 300 O ALA A 19 -8.922 2.341 -3.656 1.00 25.31 O ATOM 301 CB ALA A 19 -10.788 1.008 -5.818 1.00 72.15 C ATOM 0 H ALA A 19 -8.893 -0.209 -4.447 1.00 72.14 H new ATOM 0 HA ALA A 19 -8.978 1.572 -6.797 1.00 65.21 H new ATOM 0 HB1 ALA A 19 -11.337 1.887 -6.155 1.00 72.15 H new ATOM 0 HB2 ALA A 19 -10.975 0.179 -6.501 1.00 72.15 H new ATOM 0 HB3 ALA A 19 -11.120 0.735 -4.816 1.00 72.15 H new ATOM 307 N ARG A 20 -8.993 3.702 -5.456 1.00 13.21 N ATOM 308 CA ARG A 20 -8.802 4.944 -4.690 1.00 33.11 C ATOM 309 C ARG A 20 -10.005 5.172 -3.771 1.00 54.22 C ATOM 310 O ARG A 20 -9.894 5.788 -2.712 1.00 25.04 O ATOM 311 CB ARG A 20 -8.646 6.156 -5.636 1.00 53.03 C ATOM 312 CG ARG A 20 -8.467 7.512 -4.933 1.00 31.01 C ATOM 313 CD ARG A 20 -7.159 7.583 -4.155 1.00 21.15 C ATOM 314 NE ARG A 20 -7.010 8.846 -3.412 1.00 44.04 N ATOM 315 CZ ARG A 20 -6.205 9.864 -3.771 1.00 51.14 C ATOM 316 NH1 ARG A 20 -5.598 9.854 -4.954 1.00 13.44 N ATOM 317 NH2 ARG A 20 -6.040 10.899 -2.955 1.00 54.10 N ATOM 0 H ARG A 20 -9.075 3.845 -6.463 1.00 13.21 H new ATOM 0 HA ARG A 20 -7.893 4.844 -4.096 1.00 33.11 H new ATOM 0 HB2 ARG A 20 -7.786 5.984 -6.284 1.00 53.03 H new ATOM 0 HB3 ARG A 20 -9.524 6.211 -6.279 1.00 53.03 H new ATOM 0 HG2 ARG A 20 -8.492 8.311 -5.674 1.00 31.01 H new ATOM 0 HG3 ARG A 20 -9.303 7.681 -4.254 1.00 31.01 H new ATOM 0 HD2 ARG A 20 -7.110 6.747 -3.457 1.00 21.15 H new ATOM 0 HD3 ARG A 20 -6.323 7.471 -4.846 1.00 21.15 H new ATOM 0 HE ARG A 20 -7.559 8.958 -2.560 1.00 44.04 H new ATOM 0 HH11 ARG A 20 -5.741 9.073 -5.594 1.00 13.44 H new ATOM 0 HH12 ARG A 20 -4.989 10.627 -5.221 1.00 13.44 H new ATOM 0 HH21 ARG A 20 -6.523 10.922 -2.057 1.00 54.10 H new ATOM 0 HH22 ARG A 20 -5.430 11.670 -3.226 1.00 54.10 H new ATOM 331 N ALA A 21 -11.142 4.662 -4.179 1.00 12.15 N ATOM 332 CA ALA A 21 -12.357 4.807 -3.414 1.00 54.42 C ATOM 333 C ALA A 21 -12.393 3.861 -2.206 1.00 11.13 C ATOM 334 O ALA A 21 -13.239 4.004 -1.331 1.00 25.21 O ATOM 335 CB ALA A 21 -13.573 4.600 -4.304 1.00 73.02 C ATOM 0 H ALA A 21 -11.251 4.137 -5.047 1.00 12.15 H new ATOM 0 HA ALA A 21 -12.380 5.824 -3.023 1.00 54.42 H new ATOM 0 HB1 ALA A 21 -14.481 4.713 -3.712 1.00 73.02 H new ATOM 0 HB2 ALA A 21 -13.568 5.340 -5.105 1.00 73.02 H new ATOM 0 HB3 ALA A 21 -13.543 3.599 -4.734 1.00 73.02 H new ATOM 341 N ASN A 22 -11.473 2.912 -2.141 1.00 21.14 N ATOM 342 CA ASN A 22 -11.478 1.952 -1.038 1.00 41.44 C ATOM 343 C ASN A 22 -10.260 2.133 -0.131 1.00 64.30 C ATOM 344 O ASN A 22 -10.101 1.438 0.848 1.00 51.43 O ATOM 345 CB ASN A 22 -11.530 0.525 -1.572 1.00 63.34 C ATOM 346 CG ASN A 22 -11.773 -0.520 -0.482 1.00 21.05 C ATOM 347 OD1 ASN A 22 -12.466 -0.276 0.524 1.00 54.21 O ATOM 348 ND2 ASN A 22 -11.175 -1.650 -0.648 1.00 11.41 N ATOM 0 H ASN A 22 -10.725 2.783 -2.822 1.00 21.14 H new ATOM 0 HA ASN A 22 -12.371 2.140 -0.442 1.00 41.44 H new ATOM 0 HB2 ASN A 22 -12.321 0.452 -2.318 1.00 63.34 H new ATOM 0 HB3 ASN A 22 -10.592 0.300 -2.079 1.00 63.34 H new ATOM 0 HD21 ASN A 22 -11.261 -2.381 0.058 1.00 11.41 H new ATOM 0 HD22 ASN A 22 -10.616 -1.813 -1.485 1.00 11.41 H new ATOM 355 N VAL A 23 -9.411 3.067 -0.442 1.00 4.31 N ATOM 356 CA VAL A 23 -8.250 3.295 0.394 1.00 4.21 C ATOM 357 C VAL A 23 -8.545 4.365 1.445 1.00 33.33 C ATOM 358 O VAL A 23 -9.063 5.436 1.126 1.00 23.13 O ATOM 359 CB VAL A 23 -6.980 3.648 -0.432 1.00 73.32 C ATOM 360 CG1 VAL A 23 -7.177 4.894 -1.280 1.00 72.22 C ATOM 361 CG2 VAL A 23 -5.798 3.818 0.487 1.00 5.43 C ATOM 0 H VAL A 23 -9.490 3.680 -1.254 1.00 4.31 H new ATOM 0 HA VAL A 23 -8.033 2.358 0.906 1.00 4.21 H new ATOM 0 HB VAL A 23 -6.790 2.820 -1.116 1.00 73.32 H new ATOM 0 HG11 VAL A 23 -6.265 5.102 -1.839 1.00 72.22 H new ATOM 0 HG12 VAL A 23 -8.000 4.734 -1.976 1.00 72.22 H new ATOM 0 HG13 VAL A 23 -7.407 5.741 -0.634 1.00 72.22 H new ATOM 0 HG21 VAL A 23 -4.913 4.065 -0.100 1.00 5.43 H new ATOM 0 HG22 VAL A 23 -6.000 4.622 1.195 1.00 5.43 H new ATOM 0 HG23 VAL A 23 -5.624 2.890 1.032 1.00 5.43 H new ATOM 371 N LYS A 24 -8.268 4.058 2.704 1.00 44.31 N ATOM 372 CA LYS A 24 -8.528 5.009 3.762 1.00 51.31 C ATOM 373 C LYS A 24 -7.273 5.783 4.142 1.00 54.40 C ATOM 374 O LYS A 24 -7.358 6.894 4.667 1.00 2.44 O ATOM 375 CB LYS A 24 -9.137 4.333 5.002 1.00 53.40 C ATOM 376 CG LYS A 24 -8.220 3.412 5.786 1.00 50.05 C ATOM 377 CD LYS A 24 -8.971 2.745 6.934 1.00 32.32 C ATOM 378 CE LYS A 24 -9.636 3.772 7.843 1.00 3.33 C ATOM 379 NZ LYS A 24 -10.310 3.137 8.991 1.00 44.42 N ATOM 0 H LYS A 24 -7.869 3.170 3.010 1.00 44.31 H new ATOM 0 HA LYS A 24 -9.259 5.717 3.372 1.00 51.31 H new ATOM 0 HB2 LYS A 24 -9.495 5.112 5.675 1.00 53.40 H new ATOM 0 HB3 LYS A 24 -10.008 3.760 4.686 1.00 53.40 H new ATOM 0 HG2 LYS A 24 -7.810 2.650 5.123 1.00 50.05 H new ATOM 0 HG3 LYS A 24 -7.377 3.980 6.179 1.00 50.05 H new ATOM 0 HD2 LYS A 24 -9.727 2.071 6.532 1.00 32.32 H new ATOM 0 HD3 LYS A 24 -8.279 2.137 7.517 1.00 32.32 H new ATOM 0 HE2 LYS A 24 -8.886 4.475 8.206 1.00 3.33 H new ATOM 0 HE3 LYS A 24 -10.362 4.348 7.269 1.00 3.33 H new ATOM 0 HZ1 LYS A 24 -10.749 3.870 9.584 1.00 44.42 H new ATOM 0 HZ2 LYS A 24 -11.043 2.485 8.646 1.00 44.42 H new ATOM 0 HZ3 LYS A 24 -9.613 2.608 9.553 1.00 44.42 H new ATOM 393 N HIS A 25 -6.100 5.209 3.879 1.00 14.13 N ATOM 394 CA HIS A 25 -4.875 5.893 4.234 1.00 32.03 C ATOM 395 C HIS A 25 -3.744 5.475 3.310 1.00 21.34 C ATOM 396 O HIS A 25 -3.614 4.295 2.993 1.00 42.01 O ATOM 397 CB HIS A 25 -4.519 5.679 5.762 1.00 64.11 C ATOM 398 CG HIS A 25 -3.575 4.570 6.179 1.00 64.32 C ATOM 399 ND1 HIS A 25 -2.656 4.753 7.176 1.00 13.35 N ATOM 400 CD2 HIS A 25 -3.444 3.290 5.803 1.00 12.52 C ATOM 401 CE1 HIS A 25 -2.013 3.640 7.391 1.00 45.33 C ATOM 402 NE2 HIS A 25 -2.467 2.734 6.576 1.00 73.23 N ATOM 0 H HIS A 25 -5.980 4.299 3.434 1.00 14.13 H new ATOM 0 HA HIS A 25 -5.024 6.964 4.099 1.00 32.03 H new ATOM 0 HB2 HIS A 25 -4.099 6.615 6.130 1.00 64.11 H new ATOM 0 HB3 HIS A 25 -5.458 5.520 6.293 1.00 64.11 H new ATOM 0 HD2 HIS A 25 -4.009 2.790 5.030 1.00 12.52 H new ATOM 0 HE1 HIS A 25 -1.233 3.494 8.124 1.00 45.33 H new ATOM 0 HE2 HIS A 25 -2.146 1.767 6.523 1.00 73.23 H new ATOM 411 N LEU A 26 -2.973 6.432 2.860 1.00 51.01 N ATOM 412 CA LEU A 26 -1.814 6.165 2.029 1.00 24.40 C ATOM 413 C LEU A 26 -0.566 6.441 2.808 1.00 54.55 C ATOM 414 O LEU A 26 -0.484 7.436 3.534 1.00 51.22 O ATOM 415 CB LEU A 26 -1.780 7.000 0.718 1.00 74.05 C ATOM 416 CG LEU A 26 -2.780 6.660 -0.405 1.00 12.11 C ATOM 417 CD1 LEU A 26 -2.645 5.211 -0.849 1.00 2.01 C ATOM 418 CD2 LEU A 26 -4.204 6.998 -0.025 1.00 23.12 C ATOM 0 H LEU A 26 -3.126 7.421 3.056 1.00 51.01 H new ATOM 0 HA LEU A 26 -1.880 5.116 1.740 1.00 24.40 H new ATOM 0 HB2 LEU A 26 -1.930 8.045 0.988 1.00 74.05 H new ATOM 0 HB3 LEU A 26 -0.776 6.920 0.301 1.00 74.05 H new ATOM 0 HG LEU A 26 -2.527 7.290 -1.258 1.00 12.11 H new ATOM 0 HD11 LEU A 26 -3.364 5.005 -1.642 1.00 2.01 H new ATOM 0 HD12 LEU A 26 -1.635 5.037 -1.221 1.00 2.01 H new ATOM 0 HD13 LEU A 26 -2.838 4.552 -0.003 1.00 2.01 H new ATOM 0 HD21 LEU A 26 -4.871 6.741 -0.848 1.00 23.12 H new ATOM 0 HD22 LEU A 26 -4.488 6.433 0.863 1.00 23.12 H new ATOM 0 HD23 LEU A 26 -4.281 8.065 0.184 1.00 23.12 H new ATOM 430 N LYS A 27 0.369 5.570 2.696 1.00 24.41 N ATOM 431 CA LYS A 27 1.643 5.713 3.328 1.00 25.21 C ATOM 432 C LYS A 27 2.654 5.085 2.405 1.00 1.41 C ATOM 433 O LYS A 27 2.507 3.947 2.045 1.00 34.23 O ATOM 434 CB LYS A 27 1.594 4.968 4.661 1.00 43.43 C ATOM 435 CG LYS A 27 2.836 5.081 5.518 1.00 53.13 C ATOM 436 CD LYS A 27 2.666 4.315 6.829 1.00 33.44 C ATOM 437 CE LYS A 27 1.425 4.777 7.602 1.00 3.14 C ATOM 438 NZ LYS A 27 1.448 6.232 7.887 1.00 21.33 N ATOM 0 H LYS A 27 0.274 4.714 2.150 1.00 24.41 H new ATOM 0 HA LYS A 27 1.904 6.754 3.517 1.00 25.21 H new ATOM 0 HB2 LYS A 27 0.744 5.339 5.233 1.00 43.43 H new ATOM 0 HB3 LYS A 27 1.407 3.913 4.461 1.00 43.43 H new ATOM 0 HG2 LYS A 27 3.695 4.691 4.973 1.00 53.13 H new ATOM 0 HG3 LYS A 27 3.042 6.130 5.729 1.00 53.13 H new ATOM 0 HD2 LYS A 27 2.587 3.248 6.619 1.00 33.44 H new ATOM 0 HD3 LYS A 27 3.552 4.453 7.448 1.00 33.44 H new ATOM 0 HE2 LYS A 27 0.531 4.536 7.027 1.00 3.14 H new ATOM 0 HE3 LYS A 27 1.358 4.226 8.540 1.00 3.14 H new ATOM 0 HZ1 LYS A 27 0.633 6.482 8.483 1.00 21.33 H new ATOM 0 HZ2 LYS A 27 2.328 6.474 8.385 1.00 21.33 H new ATOM 0 HZ3 LYS A 27 1.399 6.762 6.993 1.00 21.33 H new ATOM 452 N ILE A 28 3.656 5.803 2.010 1.00 50.24 N ATOM 453 CA ILE A 28 4.583 5.250 1.057 1.00 15.33 C ATOM 454 C ILE A 28 5.983 5.137 1.642 1.00 24.32 C ATOM 455 O ILE A 28 6.539 6.105 2.175 1.00 44.00 O ATOM 456 CB ILE A 28 4.581 6.030 -0.289 1.00 72.43 C ATOM 457 CG1 ILE A 28 3.156 6.058 -0.875 1.00 32.41 C ATOM 458 CG2 ILE A 28 5.532 5.374 -1.278 1.00 24.12 C ATOM 459 CD1 ILE A 28 3.036 6.728 -2.233 1.00 22.53 C ATOM 0 H ILE A 28 3.857 6.754 2.320 1.00 50.24 H new ATOM 0 HA ILE A 28 4.241 4.240 0.832 1.00 15.33 H new ATOM 0 HB ILE A 28 4.914 7.051 -0.104 1.00 72.43 H new ATOM 0 HG12 ILE A 28 2.793 5.034 -0.958 1.00 32.41 H new ATOM 0 HG13 ILE A 28 2.500 6.573 -0.173 1.00 32.41 H new ATOM 0 HG21 ILE A 28 5.521 5.929 -2.216 1.00 24.12 H new ATOM 0 HG22 ILE A 28 6.542 5.375 -0.867 1.00 24.12 H new ATOM 0 HG23 ILE A 28 5.215 4.347 -1.461 1.00 24.12 H new ATOM 0 HD11 ILE A 28 1.997 6.699 -2.563 1.00 22.53 H new ATOM 0 HD12 ILE A 28 3.364 7.765 -2.157 1.00 22.53 H new ATOM 0 HD13 ILE A 28 3.661 6.202 -2.955 1.00 22.53 H new ATOM 471 N LEU A 29 6.528 3.960 1.544 1.00 13.22 N ATOM 472 CA LEU A 29 7.815 3.630 2.076 1.00 73.53 C ATOM 473 C LEU A 29 8.770 3.301 0.931 1.00 75.14 C ATOM 474 O LEU A 29 8.597 2.300 0.230 1.00 44.24 O ATOM 475 CB LEU A 29 7.673 2.410 2.999 1.00 22.23 C ATOM 476 CG LEU A 29 8.929 1.934 3.735 1.00 3.42 C ATOM 477 CD1 LEU A 29 9.486 3.035 4.621 1.00 3.54 C ATOM 478 CD2 LEU A 29 8.602 0.712 4.570 1.00 41.10 C ATOM 0 H LEU A 29 6.072 3.177 1.075 1.00 13.22 H new ATOM 0 HA LEU A 29 8.212 4.474 2.640 1.00 73.53 H new ATOM 0 HB2 LEU A 29 6.912 2.639 3.745 1.00 22.23 H new ATOM 0 HB3 LEU A 29 7.296 1.579 2.403 1.00 22.23 H new ATOM 0 HG LEU A 29 9.686 1.674 2.995 1.00 3.42 H new ATOM 0 HD11 LEU A 29 10.378 2.674 5.133 1.00 3.54 H new ATOM 0 HD12 LEU A 29 9.744 3.899 4.009 1.00 3.54 H new ATOM 0 HD13 LEU A 29 8.736 3.324 5.358 1.00 3.54 H new ATOM 0 HD21 LEU A 29 9.499 0.377 5.092 1.00 41.10 H new ATOM 0 HD22 LEU A 29 7.831 0.965 5.298 1.00 41.10 H new ATOM 0 HD23 LEU A 29 8.240 -0.086 3.921 1.00 41.10 H new ATOM 490 N ASN A 30 9.755 4.130 0.720 1.00 10.10 N ATOM 491 CA ASN A 30 10.740 3.833 -0.303 1.00 51.33 C ATOM 492 C ASN A 30 11.825 2.987 0.304 1.00 11.35 C ATOM 493 O ASN A 30 12.285 3.260 1.410 1.00 44.51 O ATOM 494 CB ASN A 30 11.322 5.101 -0.973 1.00 54.15 C ATOM 495 CG ASN A 30 12.005 6.059 -0.012 1.00 55.03 C ATOM 496 OD1 ASN A 30 13.209 5.945 0.266 1.00 40.11 O ATOM 497 ND2 ASN A 30 11.259 7.023 0.471 1.00 44.02 N ATOM 0 H ASN A 30 9.903 5.002 1.228 1.00 10.10 H new ATOM 0 HA ASN A 30 10.244 3.286 -1.104 1.00 51.33 H new ATOM 0 HB2 ASN A 30 12.039 4.798 -1.736 1.00 54.15 H new ATOM 0 HB3 ASN A 30 10.517 5.630 -1.484 1.00 54.15 H new ATOM 0 HD21 ASN A 30 11.665 7.715 1.101 1.00 44.02 H new ATOM 0 HD22 ASN A 30 10.273 7.081 0.217 1.00 44.02 H new ATOM 504 N THR A 31 12.184 1.934 -0.364 1.00 62.21 N ATOM 505 CA THR A 31 13.167 1.040 0.148 1.00 24.15 C ATOM 506 C THR A 31 14.308 0.920 -0.885 1.00 75.44 C ATOM 507 O THR A 31 14.055 0.601 -2.026 1.00 72.33 O ATOM 508 CB THR A 31 12.487 -0.314 0.404 1.00 62.14 C ATOM 509 OG1 THR A 31 11.342 -0.103 1.247 1.00 60.25 O ATOM 510 CG2 THR A 31 13.417 -1.288 1.077 1.00 51.25 C ATOM 0 H THR A 31 11.804 1.674 -1.274 1.00 62.21 H new ATOM 0 HA THR A 31 13.595 1.399 1.084 1.00 24.15 H new ATOM 0 HB THR A 31 12.195 -0.736 -0.557 1.00 62.14 H new ATOM 0 HG1 THR A 31 10.898 -0.960 1.416 1.00 60.25 H new ATOM 0 HG21 THR A 31 12.898 -2.233 1.240 1.00 51.25 H new ATOM 0 HG22 THR A 31 14.288 -1.457 0.443 1.00 51.25 H new ATOM 0 HG23 THR A 31 13.739 -0.881 2.035 1.00 51.25 H new ATOM 518 N PRO A 32 15.570 1.200 -0.491 1.00 54.32 N ATOM 519 CA PRO A 32 16.714 1.246 -1.428 1.00 42.11 C ATOM 520 C PRO A 32 16.946 -0.042 -2.242 1.00 14.21 C ATOM 521 O PRO A 32 17.189 0.020 -3.449 1.00 21.22 O ATOM 522 CB PRO A 32 17.929 1.555 -0.535 1.00 64.52 C ATOM 523 CG PRO A 32 17.476 1.289 0.864 1.00 41.21 C ATOM 524 CD PRO A 32 15.989 1.511 0.888 1.00 22.33 C ATOM 0 HA PRO A 32 16.527 1.994 -2.198 1.00 42.11 H new ATOM 0 HB2 PRO A 32 18.779 0.926 -0.798 1.00 64.52 H new ATOM 0 HB3 PRO A 32 18.250 2.590 -0.653 1.00 64.52 H new ATOM 0 HG2 PRO A 32 17.720 0.269 1.162 1.00 41.21 H new ATOM 0 HG3 PRO A 32 17.978 1.955 1.566 1.00 41.21 H new ATOM 0 HD2 PRO A 32 15.498 0.861 1.612 1.00 22.33 H new ATOM 0 HD3 PRO A 32 15.741 2.537 1.161 1.00 22.33 H new ATOM 532 N ASN A 33 16.852 -1.186 -1.599 1.00 55.51 N ATOM 533 CA ASN A 33 17.140 -2.473 -2.268 1.00 44.33 C ATOM 534 C ASN A 33 15.877 -3.153 -2.732 1.00 31.05 C ATOM 535 O ASN A 33 15.896 -4.319 -3.125 1.00 64.13 O ATOM 536 CB ASN A 33 17.913 -3.413 -1.339 1.00 1.33 C ATOM 537 CG ASN A 33 19.265 -2.875 -0.947 1.00 64.21 C ATOM 538 OD1 ASN A 33 20.260 -3.113 -1.625 1.00 52.32 O ATOM 539 ND2 ASN A 33 19.314 -2.154 0.143 1.00 31.13 N ATOM 0 H ASN A 33 16.581 -1.270 -0.619 1.00 55.51 H new ATOM 0 HA ASN A 33 17.753 -2.247 -3.141 1.00 44.33 H new ATOM 0 HB2 ASN A 33 17.324 -3.590 -0.439 1.00 1.33 H new ATOM 0 HB3 ASN A 33 18.041 -4.377 -1.831 1.00 1.33 H new ATOM 0 HD21 ASN A 33 20.203 -1.766 0.458 1.00 31.13 H new ATOM 0 HD22 ASN A 33 18.463 -1.980 0.678 1.00 31.13 H new ATOM 546 N CYS A 34 14.804 -2.427 -2.710 1.00 12.22 N ATOM 547 CA CYS A 34 13.519 -2.907 -3.059 1.00 22.24 C ATOM 548 C CYS A 34 12.808 -1.863 -3.909 1.00 45.14 C ATOM 549 O CYS A 34 13.383 -0.815 -4.222 1.00 15.44 O ATOM 550 CB CYS A 34 12.731 -3.227 -1.810 1.00 64.33 C ATOM 551 SG CYS A 34 13.432 -4.558 -0.774 1.00 54.44 S ATOM 0 H CYS A 34 14.808 -1.444 -2.436 1.00 12.22 H new ATOM 0 HA CYS A 34 13.610 -3.825 -3.640 1.00 22.24 H new ATOM 0 HB2 CYS A 34 12.651 -2.322 -1.207 1.00 64.33 H new ATOM 0 HB3 CYS A 34 11.718 -3.508 -2.100 1.00 64.33 H new ATOM 556 N ALA A 35 11.621 -2.176 -4.355 1.00 50.11 N ATOM 557 CA ALA A 35 10.818 -1.255 -5.130 1.00 73.21 C ATOM 558 C ALA A 35 10.173 -0.233 -4.188 1.00 11.21 C ATOM 559 O ALA A 35 10.624 -0.049 -3.045 1.00 72.15 O ATOM 560 CB ALA A 35 9.761 -2.025 -5.912 1.00 44.51 C ATOM 0 H ALA A 35 11.177 -3.080 -4.193 1.00 50.11 H new ATOM 0 HA ALA A 35 11.446 -0.722 -5.845 1.00 73.21 H new ATOM 0 HB1 ALA A 35 9.159 -1.327 -6.494 1.00 44.51 H new ATOM 0 HB2 ALA A 35 10.248 -2.732 -6.584 1.00 44.51 H new ATOM 0 HB3 ALA A 35 9.119 -2.568 -5.218 1.00 44.51 H new ATOM 566 N LEU A 36 9.173 0.451 -4.647 1.00 52.41 N ATOM 567 CA LEU A 36 8.502 1.419 -3.822 1.00 34.40 C ATOM 568 C LEU A 36 7.340 0.744 -3.093 1.00 11.33 C ATOM 569 O LEU A 36 6.434 0.214 -3.729 1.00 42.23 O ATOM 570 CB LEU A 36 7.980 2.555 -4.696 1.00 65.13 C ATOM 571 CG LEU A 36 7.346 3.731 -3.972 1.00 72.00 C ATOM 572 CD1 LEU A 36 8.375 4.453 -3.124 1.00 61.30 C ATOM 573 CD2 LEU A 36 6.703 4.675 -4.961 1.00 33.11 C ATOM 0 H LEU A 36 8.798 0.360 -5.591 1.00 52.41 H new ATOM 0 HA LEU A 36 9.198 1.824 -3.088 1.00 34.40 H new ATOM 0 HB2 LEU A 36 8.808 2.931 -5.297 1.00 65.13 H new ATOM 0 HB3 LEU A 36 7.245 2.143 -5.387 1.00 65.13 H new ATOM 0 HG LEU A 36 6.569 3.352 -3.309 1.00 72.00 H new ATOM 0 HD11 LEU A 36 7.902 5.292 -2.614 1.00 61.30 H new ATOM 0 HD12 LEU A 36 8.786 3.764 -2.386 1.00 61.30 H new ATOM 0 HD13 LEU A 36 9.178 4.823 -3.762 1.00 61.30 H new ATOM 0 HD21 LEU A 36 6.254 5.512 -4.426 1.00 33.11 H new ATOM 0 HD22 LEU A 36 7.459 5.050 -5.651 1.00 33.11 H new ATOM 0 HD23 LEU A 36 5.932 4.146 -5.520 1.00 33.11 H new ATOM 585 N GLN A 37 7.378 0.736 -1.769 1.00 30.55 N ATOM 586 CA GLN A 37 6.289 0.138 -1.014 1.00 72.41 C ATOM 587 C GLN A 37 5.250 1.164 -0.727 1.00 5.24 C ATOM 588 O GLN A 37 5.536 2.209 -0.175 1.00 21.15 O ATOM 589 CB GLN A 37 6.717 -0.550 0.327 1.00 42.41 C ATOM 590 CG GLN A 37 7.283 -1.994 0.257 1.00 14.22 C ATOM 591 CD GLN A 37 8.681 -2.167 -0.307 1.00 72.34 C ATOM 592 OE1 GLN A 37 9.390 -3.086 0.074 1.00 4.21 O ATOM 593 NE2 GLN A 37 9.066 -1.346 -1.194 1.00 42.03 N ATOM 0 H GLN A 37 8.133 1.127 -1.206 1.00 30.55 H new ATOM 0 HA GLN A 37 5.900 -0.657 -1.650 1.00 72.41 H new ATOM 0 HB2 GLN A 37 7.469 0.081 0.801 1.00 42.41 H new ATOM 0 HB3 GLN A 37 5.850 -0.563 0.987 1.00 42.41 H new ATOM 0 HG2 GLN A 37 7.272 -2.410 1.265 1.00 14.22 H new ATOM 0 HG3 GLN A 37 6.600 -2.595 -0.343 1.00 14.22 H new ATOM 0 HE21 GLN A 37 8.450 -0.589 -1.490 1.00 42.03 H new ATOM 0 HE22 GLN A 37 9.992 -1.443 -1.611 1.00 42.03 H new ATOM 602 N ILE A 38 4.067 0.877 -1.099 1.00 3.14 N ATOM 603 CA ILE A 38 2.971 1.743 -0.840 1.00 22.23 C ATOM 604 C ILE A 38 2.049 1.013 0.096 1.00 2.25 C ATOM 605 O ILE A 38 1.601 -0.064 -0.208 1.00 13.04 O ATOM 606 CB ILE A 38 2.241 2.083 -2.150 1.00 11.24 C ATOM 607 CG1 ILE A 38 3.205 2.771 -3.124 1.00 32.30 C ATOM 608 CG2 ILE A 38 1.001 2.949 -1.892 1.00 52.32 C ATOM 609 CD1 ILE A 38 2.621 3.026 -4.484 1.00 53.42 C ATOM 0 H ILE A 38 3.820 0.024 -1.600 1.00 3.14 H new ATOM 0 HA ILE A 38 3.310 2.680 -0.399 1.00 22.23 H new ATOM 0 HB ILE A 38 1.895 1.153 -2.602 1.00 11.24 H new ATOM 0 HG12 ILE A 38 3.524 3.720 -2.693 1.00 32.30 H new ATOM 0 HG13 ILE A 38 4.097 2.154 -3.233 1.00 32.30 H new ATOM 0 HG21 ILE A 38 0.509 3.171 -2.839 1.00 52.32 H new ATOM 0 HG22 ILE A 38 0.311 2.412 -1.241 1.00 52.32 H new ATOM 0 HG23 ILE A 38 1.301 3.881 -1.412 1.00 52.32 H new ATOM 0 HD11 ILE A 38 3.365 3.515 -5.113 1.00 53.42 H new ATOM 0 HD12 ILE A 38 2.328 2.079 -4.937 1.00 53.42 H new ATOM 0 HD13 ILE A 38 1.746 3.669 -4.390 1.00 53.42 H new ATOM 621 N VAL A 39 1.813 1.568 1.224 1.00 44.22 N ATOM 622 CA VAL A 39 0.974 0.947 2.210 1.00 30.50 C ATOM 623 C VAL A 39 -0.358 1.652 2.254 1.00 62.14 C ATOM 624 O VAL A 39 -0.430 2.883 2.359 1.00 13.45 O ATOM 625 CB VAL A 39 1.624 0.980 3.614 1.00 4.10 C ATOM 626 CG1 VAL A 39 0.737 0.311 4.650 1.00 3.24 C ATOM 627 CG2 VAL A 39 3.009 0.343 3.595 1.00 43.43 C ATOM 0 H VAL A 39 2.193 2.472 1.504 1.00 44.22 H new ATOM 0 HA VAL A 39 0.837 -0.097 1.927 1.00 30.50 H new ATOM 0 HB VAL A 39 1.738 2.027 3.897 1.00 4.10 H new ATOM 0 HG11 VAL A 39 1.222 0.351 5.625 1.00 3.24 H new ATOM 0 HG12 VAL A 39 -0.220 0.830 4.699 1.00 3.24 H new ATOM 0 HG13 VAL A 39 0.571 -0.729 4.370 1.00 3.24 H new ATOM 0 HG21 VAL A 39 3.441 0.381 4.595 1.00 43.43 H new ATOM 0 HG22 VAL A 39 2.927 -0.695 3.274 1.00 43.43 H new ATOM 0 HG23 VAL A 39 3.650 0.888 2.902 1.00 43.43 H new ATOM 637 N ALA A 40 -1.389 0.889 2.163 1.00 20.24 N ATOM 638 CA ALA A 40 -2.718 1.392 2.182 1.00 51.24 C ATOM 639 C ALA A 40 -3.574 0.506 3.015 1.00 4.21 C ATOM 640 O ALA A 40 -3.322 -0.697 3.115 1.00 32.30 O ATOM 641 CB ALA A 40 -3.252 1.421 0.785 1.00 65.14 C ATOM 0 H ALA A 40 -1.331 -0.125 2.071 1.00 20.24 H new ATOM 0 HA ALA A 40 -2.721 2.398 2.601 1.00 51.24 H new ATOM 0 HB1 ALA A 40 -4.272 1.806 0.793 1.00 65.14 H new ATOM 0 HB2 ALA A 40 -2.625 2.066 0.169 1.00 65.14 H new ATOM 0 HB3 ALA A 40 -3.249 0.412 0.373 1.00 65.14 H new ATOM 647 N ARG A 41 -4.569 1.068 3.630 1.00 64.11 N ATOM 648 CA ARG A 41 -5.484 0.268 4.360 1.00 22.11 C ATOM 649 C ARG A 41 -6.835 0.494 3.764 1.00 54.44 C ATOM 650 O ARG A 41 -7.206 1.638 3.494 1.00 54.02 O ATOM 651 CB ARG A 41 -5.461 0.538 5.881 1.00 44.52 C ATOM 652 CG ARG A 41 -6.065 -0.635 6.651 1.00 60.45 C ATOM 653 CD ARG A 41 -5.626 -0.723 8.110 1.00 71.04 C ATOM 654 NE ARG A 41 -6.007 0.411 8.943 1.00 60.10 N ATOM 655 CZ ARG A 41 -5.937 0.388 10.285 1.00 32.21 C ATOM 656 NH1 ARG A 41 -5.461 -0.696 10.907 1.00 30.50 N ATOM 657 NH2 ARG A 41 -6.312 1.444 10.993 1.00 40.14 N ATOM 0 H ARG A 41 -4.762 2.070 3.637 1.00 64.11 H new ATOM 0 HA ARG A 41 -5.197 -0.780 4.277 1.00 22.11 H new ATOM 0 HB2 ARG A 41 -4.435 0.704 6.210 1.00 44.52 H new ATOM 0 HB3 ARG A 41 -6.018 1.449 6.101 1.00 44.52 H new ATOM 0 HG2 ARG A 41 -7.152 -0.557 6.615 1.00 60.45 H new ATOM 0 HG3 ARG A 41 -5.795 -1.563 6.146 1.00 60.45 H new ATOM 0 HD2 ARG A 41 -6.046 -1.630 8.545 1.00 71.04 H new ATOM 0 HD3 ARG A 41 -4.541 -0.827 8.141 1.00 71.04 H new ATOM 0 HE ARG A 41 -6.342 1.260 8.487 1.00 60.10 H new ATOM 0 HH11 ARG A 41 -5.152 -1.502 10.363 1.00 30.50 H new ATOM 0 HH12 ARG A 41 -5.406 -0.717 11.925 1.00 30.50 H new ATOM 0 HH21 ARG A 41 -6.656 2.279 10.520 1.00 40.14 H new ATOM 0 HH22 ARG A 41 -6.257 1.421 12.011 1.00 40.14 H new ATOM 671 N LEU A 42 -7.532 -0.565 3.508 1.00 64.45 N ATOM 672 CA LEU A 42 -8.814 -0.489 2.848 1.00 44.41 C ATOM 673 C LEU A 42 -9.908 -0.031 3.805 1.00 34.22 C ATOM 674 O LEU A 42 -9.885 -0.362 4.978 1.00 30.30 O ATOM 675 CB LEU A 42 -9.157 -1.838 2.212 1.00 21.14 C ATOM 676 CG LEU A 42 -8.135 -2.370 1.191 1.00 62.42 C ATOM 677 CD1 LEU A 42 -8.566 -3.708 0.631 1.00 11.10 C ATOM 678 CD2 LEU A 42 -7.903 -1.373 0.072 1.00 15.52 C ATOM 0 H LEU A 42 -7.237 -1.512 3.747 1.00 64.45 H new ATOM 0 HA LEU A 42 -8.750 0.259 2.058 1.00 44.41 H new ATOM 0 HB2 LEU A 42 -9.269 -2.576 3.006 1.00 21.14 H new ATOM 0 HB3 LEU A 42 -10.125 -1.752 1.719 1.00 21.14 H new ATOM 0 HG LEU A 42 -7.191 -2.511 1.718 1.00 62.42 H new ATOM 0 HD11 LEU A 42 -7.824 -4.058 -0.087 1.00 11.10 H new ATOM 0 HD12 LEU A 42 -8.655 -4.430 1.442 1.00 11.10 H new ATOM 0 HD13 LEU A 42 -9.530 -3.601 0.134 1.00 11.10 H new ATOM 0 HD21 LEU A 42 -7.176 -1.779 -0.632 1.00 15.52 H new ATOM 0 HD22 LEU A 42 -8.843 -1.182 -0.446 1.00 15.52 H new ATOM 0 HD23 LEU A 42 -7.523 -0.440 0.489 1.00 15.52 H new ATOM 690 N LYS A 43 -10.842 0.740 3.292 1.00 22.14 N ATOM 691 CA LYS A 43 -11.954 1.253 4.063 1.00 32.11 C ATOM 692 C LYS A 43 -12.913 0.138 4.430 1.00 12.23 C ATOM 693 O LYS A 43 -13.110 -0.162 5.603 1.00 23.43 O ATOM 694 CB LYS A 43 -12.716 2.319 3.260 1.00 1.11 C ATOM 695 CG LYS A 43 -11.904 3.536 2.876 1.00 12.05 C ATOM 696 CD LYS A 43 -12.733 4.565 2.127 1.00 15.23 C ATOM 697 CE LYS A 43 -13.862 5.092 3.000 1.00 64.14 C ATOM 698 NZ LYS A 43 -14.618 6.176 2.353 1.00 54.12 N ATOM 0 H LYS A 43 -10.851 1.032 2.315 1.00 22.14 H new ATOM 0 HA LYS A 43 -11.551 1.697 4.973 1.00 32.11 H new ATOM 0 HB2 LYS A 43 -13.104 1.859 2.351 1.00 1.11 H new ATOM 0 HB3 LYS A 43 -13.577 2.645 3.844 1.00 1.11 H new ATOM 0 HG2 LYS A 43 -11.488 3.991 3.775 1.00 12.05 H new ATOM 0 HG3 LYS A 43 -11.062 3.228 2.255 1.00 12.05 H new ATOM 0 HD2 LYS A 43 -12.096 5.391 1.811 1.00 15.23 H new ATOM 0 HD3 LYS A 43 -13.146 4.117 1.223 1.00 15.23 H new ATOM 0 HE2 LYS A 43 -14.541 4.275 3.242 1.00 64.14 H new ATOM 0 HE3 LYS A 43 -13.450 5.453 3.942 1.00 64.14 H new ATOM 0 HZ1 LYS A 43 -15.375 6.499 2.989 1.00 54.12 H new ATOM 0 HZ2 LYS A 43 -13.978 6.969 2.145 1.00 54.12 H new ATOM 0 HZ3 LYS A 43 -15.036 5.827 1.467 1.00 54.12 H new ATOM 712 N ASN A 44 -13.477 -0.486 3.420 1.00 53.01 N ATOM 713 CA ASN A 44 -14.494 -1.510 3.618 1.00 22.41 C ATOM 714 C ASN A 44 -13.861 -2.809 4.109 1.00 63.13 C ATOM 715 O ASN A 44 -14.411 -3.505 4.969 1.00 45.03 O ATOM 716 CB ASN A 44 -15.253 -1.735 2.280 1.00 74.41 C ATOM 717 CG ASN A 44 -16.461 -2.683 2.354 1.00 35.32 C ATOM 718 OD1 ASN A 44 -16.512 -3.621 3.142 1.00 71.12 O ATOM 719 ND2 ASN A 44 -17.435 -2.436 1.520 1.00 45.32 N ATOM 0 H ASN A 44 -13.250 -0.304 2.442 1.00 53.01 H new ATOM 0 HA ASN A 44 -15.200 -1.179 4.380 1.00 22.41 H new ATOM 0 HB2 ASN A 44 -15.594 -0.768 1.909 1.00 74.41 H new ATOM 0 HB3 ASN A 44 -14.550 -2.128 1.546 1.00 74.41 H new ATOM 0 HD21 ASN A 44 -18.264 -3.030 1.514 1.00 45.32 H new ATOM 0 HD22 ASN A 44 -17.367 -1.649 0.875 1.00 45.32 H new ATOM 726 N ASN A 45 -12.686 -3.107 3.607 1.00 74.51 N ATOM 727 CA ASN A 45 -12.054 -4.378 3.922 1.00 74.24 C ATOM 728 C ASN A 45 -11.150 -4.286 5.168 1.00 25.11 C ATOM 729 O ASN A 45 -10.901 -5.292 5.821 1.00 1.03 O ATOM 730 CB ASN A 45 -11.291 -4.911 2.704 1.00 4.10 C ATOM 731 CG ASN A 45 -10.807 -6.344 2.874 1.00 75.43 C ATOM 732 OD1 ASN A 45 -11.405 -7.134 3.592 1.00 42.01 O ATOM 733 ND2 ASN A 45 -9.758 -6.698 2.191 1.00 61.02 N ATOM 0 H ASN A 45 -12.150 -2.500 2.987 1.00 74.51 H new ATOM 0 HA ASN A 45 -12.842 -5.089 4.169 1.00 74.24 H new ATOM 0 HB2 ASN A 45 -11.936 -4.855 1.827 1.00 4.10 H new ATOM 0 HB3 ASN A 45 -10.434 -4.266 2.511 1.00 4.10 H new ATOM 0 HD21 ASN A 45 -9.413 -7.656 2.246 1.00 61.02 H new ATOM 0 HD22 ASN A 45 -9.280 -6.017 1.601 1.00 61.02 H new ATOM 740 N ASN A 46 -10.648 -3.073 5.477 1.00 75.11 N ATOM 741 CA ASN A 46 -9.797 -2.815 6.696 1.00 41.10 C ATOM 742 C ASN A 46 -8.434 -3.522 6.639 1.00 11.15 C ATOM 743 O ASN A 46 -7.616 -3.409 7.548 1.00 74.13 O ATOM 744 CB ASN A 46 -10.605 -3.131 8.003 1.00 22.52 C ATOM 745 CG ASN A 46 -9.834 -2.955 9.316 1.00 23.53 C ATOM 746 OD1 ASN A 46 -9.770 -1.856 9.875 1.00 23.00 O ATOM 747 ND2 ASN A 46 -9.309 -4.035 9.847 1.00 53.42 N ATOM 0 H ASN A 46 -10.808 -2.242 4.907 1.00 75.11 H new ATOM 0 HA ASN A 46 -9.552 -1.753 6.711 1.00 41.10 H new ATOM 0 HB2 ASN A 46 -11.484 -2.488 8.030 1.00 22.52 H new ATOM 0 HB3 ASN A 46 -10.963 -4.159 7.948 1.00 22.52 H new ATOM 0 HD21 ASN A 46 -8.831 -3.981 10.747 1.00 53.42 H new ATOM 0 HD22 ASN A 46 -9.379 -4.928 9.360 1.00 53.42 H new ATOM 754 N ARG A 47 -8.159 -4.200 5.557 1.00 1.44 N ATOM 755 CA ARG A 47 -6.884 -4.837 5.429 1.00 65.42 C ATOM 756 C ARG A 47 -5.873 -3.877 4.968 1.00 41.42 C ATOM 757 O ARG A 47 -6.187 -2.889 4.291 1.00 44.24 O ATOM 758 CB ARG A 47 -6.889 -6.014 4.499 1.00 23.20 C ATOM 759 CG ARG A 47 -7.612 -7.217 5.000 1.00 61.41 C ATOM 760 CD ARG A 47 -7.508 -8.305 3.983 1.00 54.24 C ATOM 761 NE ARG A 47 -6.124 -8.745 3.744 1.00 51.20 N ATOM 762 CZ ARG A 47 -5.786 -9.792 2.972 1.00 24.42 C ATOM 763 NH1 ARG A 47 -6.730 -10.542 2.405 1.00 42.15 N ATOM 764 NH2 ARG A 47 -4.506 -10.079 2.767 1.00 33.20 N ATOM 0 H ARG A 47 -8.791 -4.322 4.766 1.00 1.44 H new ATOM 0 HA ARG A 47 -6.641 -5.208 6.425 1.00 65.42 H new ATOM 0 HB2 ARG A 47 -7.338 -5.708 3.554 1.00 23.20 H new ATOM 0 HB3 ARG A 47 -5.857 -6.293 4.286 1.00 23.20 H new ATOM 0 HG2 ARG A 47 -7.185 -7.545 5.948 1.00 61.41 H new ATOM 0 HG3 ARG A 47 -8.658 -6.976 5.188 1.00 61.41 H new ATOM 0 HD2 ARG A 47 -8.102 -9.158 4.311 1.00 54.24 H new ATOM 0 HD3 ARG A 47 -7.939 -7.958 3.044 1.00 54.24 H new ATOM 0 HE ARG A 47 -5.373 -8.221 4.193 1.00 51.20 H new ATOM 0 HH11 ARG A 47 -7.715 -10.323 2.556 1.00 42.15 H new ATOM 0 HH12 ARG A 47 -6.468 -11.335 1.820 1.00 42.15 H new ATOM 0 HH21 ARG A 47 -3.780 -9.505 3.195 1.00 33.20 H new ATOM 0 HH22 ARG A 47 -4.249 -10.873 2.181 1.00 33.20 H new ATOM 778 N GLN A 48 -4.683 -4.160 5.309 1.00 25.20 N ATOM 779 CA GLN A 48 -3.599 -3.375 4.948 1.00 3.24 C ATOM 780 C GLN A 48 -2.886 -4.072 3.835 1.00 0.43 C ATOM 781 O GLN A 48 -2.386 -5.189 4.006 1.00 74.34 O ATOM 782 CB GLN A 48 -2.688 -3.202 6.137 1.00 54.02 C ATOM 783 CG GLN A 48 -1.468 -2.440 5.822 1.00 1.42 C ATOM 784 CD GLN A 48 -0.572 -2.231 7.019 1.00 73.40 C ATOM 785 OE1 GLN A 48 -1.042 -2.125 8.148 1.00 43.22 O ATOM 786 NE2 GLN A 48 0.714 -2.201 6.793 1.00 15.41 N ATOM 0 H GLN A 48 -4.436 -4.977 5.868 1.00 25.20 H new ATOM 0 HA GLN A 48 -3.921 -2.387 4.621 1.00 3.24 H new ATOM 0 HB2 GLN A 48 -3.232 -2.694 6.933 1.00 54.02 H new ATOM 0 HB3 GLN A 48 -2.408 -4.184 6.519 1.00 54.02 H new ATOM 0 HG2 GLN A 48 -0.910 -2.964 5.046 1.00 1.42 H new ATOM 0 HG3 GLN A 48 -1.749 -1.470 5.413 1.00 1.42 H new ATOM 0 HE21 GLN A 48 1.067 -2.292 5.840 1.00 15.41 H new ATOM 0 HE22 GLN A 48 1.366 -2.086 7.569 1.00 15.41 H new ATOM 795 N VAL A 49 -2.839 -3.447 2.721 1.00 33.21 N ATOM 796 CA VAL A 49 -2.244 -4.028 1.569 1.00 21.34 C ATOM 797 C VAL A 49 -1.187 -3.122 1.024 1.00 4.51 C ATOM 798 O VAL A 49 -1.253 -1.896 1.189 1.00 12.35 O ATOM 799 CB VAL A 49 -3.291 -4.360 0.459 1.00 50.42 C ATOM 800 CG1 VAL A 49 -4.281 -5.410 0.946 1.00 30.35 C ATOM 801 CG2 VAL A 49 -4.034 -3.103 0.002 1.00 21.55 C ATOM 0 H VAL A 49 -3.214 -2.510 2.576 1.00 33.21 H new ATOM 0 HA VAL A 49 -1.795 -4.971 1.880 1.00 21.34 H new ATOM 0 HB VAL A 49 -2.748 -4.763 -0.396 1.00 50.42 H new ATOM 0 HG11 VAL A 49 -5.001 -5.625 0.156 1.00 30.35 H new ATOM 0 HG12 VAL A 49 -3.745 -6.322 1.207 1.00 30.35 H new ATOM 0 HG13 VAL A 49 -4.807 -5.035 1.824 1.00 30.35 H new ATOM 0 HG21 VAL A 49 -4.756 -3.368 -0.771 1.00 21.55 H new ATOM 0 HG22 VAL A 49 -4.557 -2.661 0.850 1.00 21.55 H new ATOM 0 HG23 VAL A 49 -3.320 -2.384 -0.399 1.00 21.55 H new ATOM 811 N CYS A 50 -0.205 -3.703 0.429 1.00 23.41 N ATOM 812 CA CYS A 50 0.816 -2.947 -0.197 1.00 40.23 C ATOM 813 C CYS A 50 0.391 -2.746 -1.609 1.00 13.13 C ATOM 814 O CYS A 50 -0.170 -3.642 -2.207 1.00 61.12 O ATOM 815 CB CYS A 50 2.130 -3.688 -0.135 1.00 63.23 C ATOM 816 SG CYS A 50 2.533 -4.252 1.564 1.00 55.31 S ATOM 0 H CYS A 50 -0.089 -4.714 0.364 1.00 23.41 H new ATOM 0 HA CYS A 50 0.962 -1.990 0.304 1.00 40.23 H new ATOM 0 HB2 CYS A 50 2.090 -4.550 -0.801 1.00 63.23 H new ATOM 0 HB3 CYS A 50 2.927 -3.040 -0.499 1.00 63.23 H new ATOM 821 N ILE A 51 0.602 -1.598 -2.116 1.00 53.51 N ATOM 822 CA ILE A 51 0.179 -1.275 -3.422 1.00 61.14 C ATOM 823 C ILE A 51 1.365 -1.176 -4.352 1.00 34.22 C ATOM 824 O ILE A 51 2.451 -0.740 -3.956 1.00 63.12 O ATOM 825 CB ILE A 51 -0.621 0.039 -3.445 1.00 23.42 C ATOM 826 CG1 ILE A 51 -1.757 -0.014 -2.433 1.00 43.12 C ATOM 827 CG2 ILE A 51 -1.173 0.286 -4.822 1.00 43.51 C ATOM 828 CD1 ILE A 51 -2.668 1.194 -2.486 1.00 64.30 C ATOM 0 H ILE A 51 1.082 -0.841 -1.630 1.00 53.51 H new ATOM 0 HA ILE A 51 -0.476 -2.076 -3.765 1.00 61.14 H new ATOM 0 HB ILE A 51 0.049 0.857 -3.179 1.00 23.42 H new ATOM 0 HG12 ILE A 51 -2.348 -0.913 -2.608 1.00 43.12 H new ATOM 0 HG13 ILE A 51 -1.337 -0.099 -1.431 1.00 43.12 H new ATOM 0 HG21 ILE A 51 -1.737 1.219 -4.826 1.00 43.51 H new ATOM 0 HG22 ILE A 51 -0.352 0.355 -5.536 1.00 43.51 H new ATOM 0 HG23 ILE A 51 -1.830 -0.537 -5.104 1.00 43.51 H new ATOM 0 HD11 ILE A 51 -3.455 1.090 -1.739 1.00 64.30 H new ATOM 0 HD12 ILE A 51 -2.090 2.095 -2.281 1.00 64.30 H new ATOM 0 HD13 ILE A 51 -3.116 1.268 -3.477 1.00 64.30 H new ATOM 840 N ASP A 52 1.152 -1.621 -5.557 1.00 42.23 N ATOM 841 CA ASP A 52 2.135 -1.583 -6.605 1.00 33.23 C ATOM 842 C ASP A 52 2.243 -0.174 -7.176 1.00 62.24 C ATOM 843 O ASP A 52 1.225 0.434 -7.551 1.00 35.32 O ATOM 844 CB ASP A 52 1.721 -2.563 -7.668 1.00 73.01 C ATOM 845 CG ASP A 52 2.638 -2.611 -8.859 1.00 40.45 C ATOM 846 OD1 ASP A 52 2.457 -1.799 -9.780 1.00 74.31 O ATOM 847 OD2 ASP A 52 3.522 -3.501 -8.906 1.00 61.13 O ATOM 0 H ASP A 52 0.265 -2.032 -5.847 1.00 42.23 H new ATOM 0 HA ASP A 52 3.116 -1.855 -6.216 1.00 33.23 H new ATOM 0 HB2 ASP A 52 1.666 -3.558 -7.226 1.00 73.01 H new ATOM 0 HB3 ASP A 52 0.717 -2.309 -8.008 1.00 73.01 H new ATOM 852 N PRO A 53 3.473 0.356 -7.259 1.00 0.25 N ATOM 853 CA PRO A 53 3.731 1.731 -7.692 1.00 35.43 C ATOM 854 C PRO A 53 3.278 2.071 -9.116 1.00 42.41 C ATOM 855 O PRO A 53 3.072 3.240 -9.427 1.00 64.22 O ATOM 856 CB PRO A 53 5.252 1.883 -7.567 1.00 40.21 C ATOM 857 CG PRO A 53 5.781 0.494 -7.560 1.00 41.14 C ATOM 858 CD PRO A 53 4.726 -0.348 -6.914 1.00 63.03 C ATOM 0 HA PRO A 53 3.152 2.420 -7.077 1.00 35.43 H new ATOM 0 HB2 PRO A 53 5.661 2.456 -8.399 1.00 40.21 H new ATOM 0 HB3 PRO A 53 5.521 2.412 -6.653 1.00 40.21 H new ATOM 0 HG2 PRO A 53 5.987 0.150 -8.574 1.00 41.14 H new ATOM 0 HG3 PRO A 53 6.718 0.437 -7.007 1.00 41.14 H new ATOM 0 HD2 PRO A 53 4.734 -1.368 -7.298 1.00 63.03 H new ATOM 0 HD3 PRO A 53 4.867 -0.413 -5.835 1.00 63.03 H new ATOM 866 N LYS A 54 3.096 1.085 -9.979 1.00 71.32 N ATOM 867 CA LYS A 54 2.736 1.420 -11.337 1.00 53.12 C ATOM 868 C LYS A 54 1.240 1.309 -11.657 1.00 51.05 C ATOM 869 O LYS A 54 0.845 1.313 -12.834 1.00 63.41 O ATOM 870 CB LYS A 54 3.701 0.823 -12.414 1.00 22.31 C ATOM 871 CG LYS A 54 3.921 -0.682 -12.412 1.00 54.42 C ATOM 872 CD LYS A 54 2.693 -1.454 -12.815 1.00 33.22 C ATOM 873 CE LYS A 54 2.980 -2.935 -12.812 1.00 4.44 C ATOM 874 NZ LYS A 54 1.785 -3.736 -13.146 1.00 64.53 N ATOM 0 H LYS A 54 3.187 0.090 -9.773 1.00 71.32 H new ATOM 0 HA LYS A 54 2.907 2.494 -11.405 1.00 53.12 H new ATOM 0 HB2 LYS A 54 3.322 1.105 -13.396 1.00 22.31 H new ATOM 0 HB3 LYS A 54 4.672 1.304 -12.297 1.00 22.31 H new ATOM 0 HG2 LYS A 54 4.737 -0.926 -13.093 1.00 54.42 H new ATOM 0 HG3 LYS A 54 4.232 -0.997 -11.416 1.00 54.42 H new ATOM 0 HD2 LYS A 54 1.875 -1.234 -12.128 1.00 33.22 H new ATOM 0 HD3 LYS A 54 2.369 -1.142 -13.808 1.00 33.22 H new ATOM 0 HE2 LYS A 54 3.772 -3.151 -13.529 1.00 4.44 H new ATOM 0 HE3 LYS A 54 3.350 -3.230 -11.830 1.00 4.44 H new ATOM 0 HZ1 LYS A 54 2.030 -4.747 -13.132 1.00 64.53 H new ATOM 0 HZ2 LYS A 54 1.037 -3.551 -12.448 1.00 64.53 H new ATOM 0 HZ3 LYS A 54 1.446 -3.475 -14.094 1.00 64.53 H new ATOM 888 N LEU A 55 0.396 1.247 -10.607 1.00 31.35 N ATOM 889 CA LEU A 55 -1.044 1.384 -10.794 1.00 30.43 C ATOM 890 C LEU A 55 -1.335 2.783 -11.309 1.00 21.54 C ATOM 891 O LEU A 55 -0.645 3.741 -10.936 1.00 54.13 O ATOM 892 CB LEU A 55 -1.800 1.161 -9.487 1.00 44.55 C ATOM 893 CG LEU A 55 -2.151 -0.274 -9.079 1.00 13.30 C ATOM 894 CD1 LEU A 55 -2.767 -0.268 -7.704 1.00 22.05 C ATOM 895 CD2 LEU A 55 -3.162 -0.863 -10.044 1.00 15.31 C ATOM 0 H LEU A 55 0.690 1.105 -9.641 1.00 31.35 H new ATOM 0 HA LEU A 55 -1.376 0.631 -11.508 1.00 30.43 H new ATOM 0 HB2 LEU A 55 -1.208 1.598 -8.683 1.00 44.55 H new ATOM 0 HB3 LEU A 55 -2.730 1.727 -9.542 1.00 44.55 H new ATOM 0 HG LEU A 55 -1.238 -0.869 -9.090 1.00 13.30 H new ATOM 0 HD11 LEU A 55 -3.017 -1.288 -7.413 1.00 22.05 H new ATOM 0 HD12 LEU A 55 -2.058 0.150 -6.989 1.00 22.05 H new ATOM 0 HD13 LEU A 55 -3.672 0.339 -7.714 1.00 22.05 H new ATOM 0 HD21 LEU A 55 -3.402 -1.882 -9.742 1.00 15.31 H new ATOM 0 HD22 LEU A 55 -4.069 -0.259 -10.034 1.00 15.31 H new ATOM 0 HD23 LEU A 55 -2.742 -0.872 -11.050 1.00 15.31 H new ATOM 907 N LYS A 56 -2.350 2.913 -12.118 1.00 54.42 N ATOM 908 CA LYS A 56 -2.641 4.177 -12.770 1.00 52.40 C ATOM 909 C LYS A 56 -3.090 5.214 -11.750 1.00 35.14 C ATOM 910 O LYS A 56 -2.621 6.353 -11.774 1.00 51.40 O ATOM 911 CB LYS A 56 -3.674 3.977 -13.918 1.00 63.11 C ATOM 912 CG LYS A 56 -3.938 5.195 -14.836 1.00 53.42 C ATOM 913 CD LYS A 56 -4.677 6.341 -14.147 1.00 43.21 C ATOM 914 CE LYS A 56 -4.877 7.524 -15.077 1.00 74.34 C ATOM 915 NZ LYS A 56 -5.619 7.154 -16.298 1.00 53.23 N ATOM 0 H LYS A 56 -2.998 2.159 -12.348 1.00 54.42 H new ATOM 0 HA LYS A 56 -1.729 4.559 -13.229 1.00 52.40 H new ATOM 0 HB2 LYS A 56 -3.335 3.149 -14.540 1.00 63.11 H new ATOM 0 HB3 LYS A 56 -4.622 3.674 -13.474 1.00 63.11 H new ATOM 0 HG2 LYS A 56 -2.985 5.566 -15.214 1.00 53.42 H new ATOM 0 HG3 LYS A 56 -4.518 4.868 -15.699 1.00 53.42 H new ATOM 0 HD2 LYS A 56 -5.646 5.988 -13.794 1.00 43.21 H new ATOM 0 HD3 LYS A 56 -4.115 6.660 -13.269 1.00 43.21 H new ATOM 0 HE2 LYS A 56 -5.417 8.311 -14.550 1.00 74.34 H new ATOM 0 HE3 LYS A 56 -3.906 7.934 -15.354 1.00 74.34 H new ATOM 0 HZ1 LYS A 56 -5.909 8.016 -16.803 1.00 53.23 H new ATOM 0 HZ2 LYS A 56 -5.009 6.581 -16.915 1.00 53.23 H new ATOM 0 HZ3 LYS A 56 -6.463 6.604 -16.038 1.00 53.23 H new ATOM 929 N TRP A 57 -3.975 4.825 -10.830 1.00 13.34 N ATOM 930 CA TRP A 57 -4.446 5.789 -9.840 1.00 4.23 C ATOM 931 C TRP A 57 -3.324 6.130 -8.866 1.00 35.24 C ATOM 932 O TRP A 57 -3.326 7.187 -8.232 1.00 41.34 O ATOM 933 CB TRP A 57 -5.724 5.334 -9.101 1.00 22.20 C ATOM 934 CG TRP A 57 -5.569 4.183 -8.148 1.00 53.33 C ATOM 935 CD1 TRP A 57 -5.707 2.858 -8.417 1.00 52.01 C ATOM 936 CD2 TRP A 57 -5.276 4.273 -6.746 1.00 41.41 C ATOM 937 NE1 TRP A 57 -5.518 2.133 -7.286 1.00 21.34 N ATOM 938 CE2 TRP A 57 -5.251 2.972 -6.246 1.00 24.44 C ATOM 939 CE3 TRP A 57 -5.029 5.333 -5.871 1.00 35.32 C ATOM 940 CZ2 TRP A 57 -4.994 2.690 -4.913 1.00 41.35 C ATOM 941 CZ3 TRP A 57 -4.775 5.055 -4.546 1.00 25.32 C ATOM 942 CH2 TRP A 57 -4.758 3.742 -4.079 1.00 13.45 C ATOM 0 H TRP A 57 -4.366 3.886 -10.751 1.00 13.34 H new ATOM 0 HA TRP A 57 -4.731 6.691 -10.382 1.00 4.23 H new ATOM 0 HB2 TRP A 57 -6.120 6.185 -8.547 1.00 22.20 H new ATOM 0 HB3 TRP A 57 -6.472 5.063 -9.846 1.00 22.20 H new ATOM 0 HD1 TRP A 57 -5.934 2.443 -9.388 1.00 52.01 H new ATOM 0 HE1 TRP A 57 -5.568 1.116 -7.224 1.00 21.34 H new ATOM 0 HE3 TRP A 57 -5.037 6.353 -6.227 1.00 35.32 H new ATOM 0 HZ2 TRP A 57 -4.981 1.673 -4.549 1.00 41.35 H new ATOM 0 HZ3 TRP A 57 -4.586 5.867 -3.859 1.00 25.32 H new ATOM 0 HH2 TRP A 57 -4.554 3.554 -3.035 1.00 13.45 H new ATOM 953 N ILE A 58 -2.369 5.233 -8.770 1.00 75.03 N ATOM 954 CA ILE A 58 -1.197 5.452 -7.972 1.00 22.32 C ATOM 955 C ILE A 58 -0.320 6.486 -8.634 1.00 0.22 C ATOM 956 O ILE A 58 0.133 7.409 -7.988 1.00 43.33 O ATOM 957 CB ILE A 58 -0.437 4.132 -7.712 1.00 32.31 C ATOM 958 CG1 ILE A 58 -1.221 3.250 -6.745 1.00 14.41 C ATOM 959 CG2 ILE A 58 0.965 4.368 -7.210 1.00 71.51 C ATOM 960 CD1 ILE A 58 -1.417 3.870 -5.369 1.00 53.14 C ATOM 0 H ILE A 58 -2.389 4.331 -9.246 1.00 75.03 H new ATOM 0 HA ILE A 58 -1.499 5.832 -6.996 1.00 22.32 H new ATOM 0 HB ILE A 58 -0.346 3.615 -8.667 1.00 32.31 H new ATOM 0 HG12 ILE A 58 -2.198 3.032 -7.177 1.00 14.41 H new ATOM 0 HG13 ILE A 58 -0.702 2.298 -6.634 1.00 14.41 H new ATOM 0 HG21 ILE A 58 1.457 3.410 -7.042 1.00 71.51 H new ATOM 0 HG22 ILE A 58 1.525 4.939 -7.950 1.00 71.51 H new ATOM 0 HG23 ILE A 58 0.927 4.925 -6.274 1.00 71.51 H new ATOM 0 HD11 ILE A 58 -1.983 3.184 -4.738 1.00 53.14 H new ATOM 0 HD12 ILE A 58 -0.445 4.063 -4.915 1.00 53.14 H new ATOM 0 HD13 ILE A 58 -1.964 4.808 -5.467 1.00 53.14 H new ATOM 972 N GLN A 59 -0.112 6.342 -9.929 1.00 41.31 N ATOM 973 CA GLN A 59 0.626 7.332 -10.702 1.00 73.45 C ATOM 974 C GLN A 59 -0.025 8.701 -10.540 1.00 13.01 C ATOM 975 O GLN A 59 0.652 9.684 -10.293 1.00 13.41 O ATOM 976 CB GLN A 59 0.666 6.929 -12.172 1.00 61.03 C ATOM 977 CG GLN A 59 1.480 5.674 -12.454 1.00 55.22 C ATOM 978 CD GLN A 59 2.960 5.877 -12.189 1.00 30.12 C ATOM 979 OE1 GLN A 59 3.703 6.291 -13.079 1.00 20.01 O ATOM 980 NE2 GLN A 59 3.406 5.569 -11.000 1.00 0.54 N ATOM 0 H GLN A 59 -0.444 5.546 -10.473 1.00 41.31 H new ATOM 0 HA GLN A 59 1.650 7.384 -10.333 1.00 73.45 H new ATOM 0 HB2 GLN A 59 -0.354 6.773 -12.522 1.00 61.03 H new ATOM 0 HB3 GLN A 59 1.079 7.754 -12.752 1.00 61.03 H new ATOM 0 HG2 GLN A 59 1.111 4.857 -11.834 1.00 55.22 H new ATOM 0 HG3 GLN A 59 1.336 5.376 -13.493 1.00 55.22 H new ATOM 0 HE21 GLN A 59 2.762 5.229 -10.286 1.00 0.54 H new ATOM 0 HE22 GLN A 59 4.398 5.669 -10.786 1.00 0.54 H new ATOM 989 N GLU A 60 -1.344 8.724 -10.639 1.00 31.14 N ATOM 990 CA GLU A 60 -2.152 9.907 -10.471 1.00 12.11 C ATOM 991 C GLU A 60 -1.867 10.528 -9.066 1.00 43.53 C ATOM 992 O GLU A 60 -1.611 11.736 -8.938 1.00 13.45 O ATOM 993 CB GLU A 60 -3.616 9.436 -10.643 1.00 42.42 C ATOM 994 CG GLU A 60 -4.695 10.485 -10.847 1.00 71.23 C ATOM 995 CD GLU A 60 -4.997 11.343 -9.647 1.00 34.14 C ATOM 996 OE1 GLU A 60 -5.587 10.826 -8.669 1.00 51.23 O ATOM 997 OE2 GLU A 60 -4.706 12.543 -9.675 1.00 62.14 O ATOM 0 H GLU A 60 -1.893 7.890 -10.845 1.00 31.14 H new ATOM 0 HA GLU A 60 -1.933 10.691 -11.196 1.00 12.11 H new ATOM 0 HB2 GLU A 60 -3.648 8.757 -11.495 1.00 42.42 H new ATOM 0 HB3 GLU A 60 -3.883 8.853 -9.761 1.00 42.42 H new ATOM 0 HG2 GLU A 60 -4.396 11.134 -11.670 1.00 71.23 H new ATOM 0 HG3 GLU A 60 -5.613 9.983 -11.154 1.00 71.23 H new ATOM 1004 N TYR A 61 -1.848 9.676 -8.041 1.00 45.45 N ATOM 1005 CA TYR A 61 -1.574 10.106 -6.667 1.00 74.11 C ATOM 1006 C TYR A 61 -0.125 10.598 -6.504 1.00 13.11 C ATOM 1007 O TYR A 61 0.127 11.625 -5.869 1.00 55.41 O ATOM 1008 CB TYR A 61 -1.887 8.970 -5.674 1.00 32.15 C ATOM 1009 CG TYR A 61 -1.669 9.337 -4.216 1.00 35.35 C ATOM 1010 CD1 TYR A 61 -2.526 10.218 -3.569 1.00 75.31 C ATOM 1011 CD2 TYR A 61 -0.615 8.795 -3.485 1.00 34.21 C ATOM 1012 CE1 TYR A 61 -2.346 10.553 -2.243 1.00 41.53 C ATOM 1013 CE2 TYR A 61 -0.427 9.126 -2.154 1.00 23.43 C ATOM 1014 CZ TYR A 61 -1.298 10.009 -1.539 1.00 63.41 C ATOM 1015 OH TYR A 61 -1.122 10.343 -0.213 1.00 70.31 O ATOM 0 H TYR A 61 -2.021 8.675 -8.137 1.00 45.45 H new ATOM 0 HA TYR A 61 -2.228 10.949 -6.445 1.00 74.11 H new ATOM 0 HB2 TYR A 61 -2.924 8.662 -5.808 1.00 32.15 H new ATOM 0 HB3 TYR A 61 -1.264 8.109 -5.917 1.00 32.15 H new ATOM 0 HD1 TYR A 61 -3.351 10.650 -4.116 1.00 75.31 H new ATOM 0 HD2 TYR A 61 0.066 8.106 -3.963 1.00 34.21 H new ATOM 0 HE1 TYR A 61 -3.025 11.240 -1.760 1.00 41.53 H new ATOM 0 HE2 TYR A 61 0.394 8.698 -1.599 1.00 23.43 H new ATOM 0 HH TYR A 61 -0.338 9.874 0.141 1.00 70.31 H new ATOM 1025 N LEU A 62 0.812 9.872 -7.078 1.00 3.31 N ATOM 1026 CA LEU A 62 2.221 10.242 -7.013 1.00 61.42 C ATOM 1027 C LEU A 62 2.530 11.510 -7.764 1.00 23.14 C ATOM 1028 O LEU A 62 3.337 12.291 -7.317 1.00 32.42 O ATOM 1029 CB LEU A 62 3.156 9.107 -7.453 1.00 43.14 C ATOM 1030 CG LEU A 62 3.497 8.033 -6.399 1.00 74.23 C ATOM 1031 CD1 LEU A 62 2.268 7.355 -5.847 1.00 51.15 C ATOM 1032 CD2 LEU A 62 4.445 7.020 -6.985 1.00 11.01 C ATOM 0 H LEU A 62 0.627 9.015 -7.600 1.00 3.31 H new ATOM 0 HA LEU A 62 2.414 10.434 -5.958 1.00 61.42 H new ATOM 0 HB2 LEU A 62 2.704 8.609 -8.311 1.00 43.14 H new ATOM 0 HB3 LEU A 62 4.089 9.551 -7.798 1.00 43.14 H new ATOM 0 HG LEU A 62 3.979 8.538 -5.562 1.00 74.23 H new ATOM 0 HD11 LEU A 62 2.564 6.609 -5.110 1.00 51.15 H new ATOM 0 HD12 LEU A 62 1.625 8.097 -5.374 1.00 51.15 H new ATOM 0 HD13 LEU A 62 1.726 6.869 -6.658 1.00 51.15 H new ATOM 0 HD21 LEU A 62 4.681 6.265 -6.235 1.00 11.01 H new ATOM 0 HD22 LEU A 62 3.979 6.542 -7.847 1.00 11.01 H new ATOM 0 HD23 LEU A 62 5.362 7.519 -7.299 1.00 11.01 H new ATOM 1044 N GLU A 63 1.871 11.728 -8.884 1.00 11.31 N ATOM 1045 CA GLU A 63 2.112 12.934 -9.675 1.00 72.13 C ATOM 1046 C GLU A 63 1.508 14.127 -8.989 1.00 2.10 C ATOM 1047 O GLU A 63 2.075 15.239 -9.023 1.00 44.13 O ATOM 1048 CB GLU A 63 1.617 12.799 -11.104 1.00 55.32 C ATOM 1049 CG GLU A 63 2.316 11.702 -11.874 1.00 70.01 C ATOM 1050 CD GLU A 63 1.917 11.663 -13.311 1.00 4.32 C ATOM 1051 OE1 GLU A 63 0.895 11.028 -13.648 1.00 24.30 O ATOM 1052 OE2 GLU A 63 2.619 12.261 -14.133 1.00 52.31 O ATOM 0 H GLU A 63 1.169 11.097 -9.271 1.00 11.31 H new ATOM 0 HA GLU A 63 3.190 13.079 -9.743 1.00 72.13 H new ATOM 0 HB2 GLU A 63 0.545 12.601 -11.093 1.00 55.32 H new ATOM 0 HB3 GLU A 63 1.761 13.747 -11.623 1.00 55.32 H new ATOM 0 HG2 GLU A 63 3.394 11.845 -11.804 1.00 70.01 H new ATOM 0 HG3 GLU A 63 2.092 10.740 -11.413 1.00 70.01 H new ATOM 1059 N LYS A 64 0.358 13.898 -8.372 1.00 13.41 N ATOM 1060 CA LYS A 64 -0.276 14.865 -7.498 1.00 63.13 C ATOM 1061 C LYS A 64 0.726 15.331 -6.459 1.00 12.23 C ATOM 1062 O LYS A 64 1.122 16.488 -6.436 1.00 52.04 O ATOM 1063 CB LYS A 64 -1.428 14.177 -6.776 1.00 74.21 C ATOM 1064 CG LYS A 64 -1.973 14.925 -5.583 1.00 71.42 C ATOM 1065 CD LYS A 64 -2.745 16.172 -5.969 1.00 1.42 C ATOM 1066 CE LYS A 64 -3.271 16.890 -4.743 1.00 24.04 C ATOM 1067 NZ LYS A 64 -4.023 18.109 -5.100 1.00 65.31 N ATOM 0 H LYS A 64 -0.163 13.027 -8.467 1.00 13.41 H new ATOM 0 HA LYS A 64 -0.634 15.714 -8.080 1.00 63.13 H new ATOM 0 HB2 LYS A 64 -2.239 14.018 -7.487 1.00 74.21 H new ATOM 0 HB3 LYS A 64 -1.094 13.193 -6.447 1.00 74.21 H new ATOM 0 HG2 LYS A 64 -2.624 14.263 -5.012 1.00 71.42 H new ATOM 0 HG3 LYS A 64 -1.148 15.203 -4.927 1.00 71.42 H new ATOM 0 HD2 LYS A 64 -2.099 16.842 -6.537 1.00 1.42 H new ATOM 0 HD3 LYS A 64 -3.576 15.902 -6.620 1.00 1.42 H new ATOM 0 HE2 LYS A 64 -3.916 16.218 -4.177 1.00 24.04 H new ATOM 0 HE3 LYS A 64 -2.438 17.155 -4.092 1.00 24.04 H new ATOM 0 HZ1 LYS A 64 -4.366 18.571 -4.234 1.00 65.31 H new ATOM 0 HZ2 LYS A 64 -3.400 18.762 -5.618 1.00 65.31 H new ATOM 0 HZ3 LYS A 64 -4.833 17.854 -5.700 1.00 65.31 H new ATOM 1081 N ALA A 65 1.122 14.398 -5.619 1.00 64.40 N ATOM 1082 CA ALA A 65 2.088 14.642 -4.547 1.00 2.11 C ATOM 1083 C ALA A 65 3.445 15.179 -5.050 1.00 41.34 C ATOM 1084 O ALA A 65 4.090 15.961 -4.359 1.00 60.13 O ATOM 1085 CB ALA A 65 2.285 13.381 -3.721 1.00 70.25 C ATOM 0 H ALA A 65 0.784 13.436 -5.654 1.00 64.40 H new ATOM 0 HA ALA A 65 1.665 15.429 -3.922 1.00 2.11 H new ATOM 0 HB1 ALA A 65 3.006 13.575 -2.927 1.00 70.25 H new ATOM 0 HB2 ALA A 65 1.333 13.081 -3.282 1.00 70.25 H new ATOM 0 HB3 ALA A 65 2.657 12.581 -4.361 1.00 70.25 H new ATOM 1091 N LEU A 66 3.873 14.752 -6.240 1.00 74.03 N ATOM 1092 CA LEU A 66 5.141 15.184 -6.817 1.00 51.22 C ATOM 1093 C LEU A 66 5.070 16.680 -7.137 1.00 23.44 C ATOM 1094 O LEU A 66 6.010 17.440 -6.849 1.00 3.43 O ATOM 1095 CB LEU A 66 5.386 14.357 -8.114 1.00 40.35 C ATOM 1096 CG LEU A 66 6.783 14.374 -8.777 1.00 71.24 C ATOM 1097 CD1 LEU A 66 6.812 13.389 -9.934 1.00 54.12 C ATOM 1098 CD2 LEU A 66 7.193 15.751 -9.282 1.00 24.32 C ATOM 0 H LEU A 66 3.351 14.100 -6.826 1.00 74.03 H new ATOM 0 HA LEU A 66 5.962 15.022 -6.118 1.00 51.22 H new ATOM 0 HB2 LEU A 66 5.144 13.318 -7.889 1.00 40.35 H new ATOM 0 HB3 LEU A 66 4.667 14.698 -8.859 1.00 40.35 H new ATOM 0 HG LEU A 66 7.498 14.089 -8.005 1.00 71.24 H new ATOM 0 HD11 LEU A 66 7.798 13.403 -10.399 1.00 54.12 H new ATOM 0 HD12 LEU A 66 6.600 12.386 -9.563 1.00 54.12 H new ATOM 0 HD13 LEU A 66 6.059 13.670 -10.670 1.00 54.12 H new ATOM 0 HD21 LEU A 66 8.182 15.692 -9.736 1.00 24.32 H new ATOM 0 HD22 LEU A 66 6.473 16.095 -10.025 1.00 24.32 H new ATOM 0 HD23 LEU A 66 7.217 16.452 -8.448 1.00 24.32 H new