USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 337 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 10 LYS NZ :NH3+ -179:sc= 0 (180deg=-8.5e-06) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 143:sc= 0.249 (180deg=-2.56!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 120:sc= -0.856! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 162:sc= -0.0241 (180deg=-0.299) USER MOD Single : A 35 ASN : amide:sc= -0.317 K(o=-0.32,f=-0.95) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00629 USER MOD Single : A 44 THR OG1 : rot -109:sc= -0.407 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.065 12.994 -4.447 1.00 0.00 N ATOM 146 CA LEU A 9 -0.199 11.759 -3.686 1.00 0.00 C ATOM 147 C LEU A 9 -0.886 10.679 -4.518 1.00 0.00 C ATOM 148 O LEU A 9 -0.615 9.490 -4.350 1.00 0.00 O ATOM 149 CB LEU A 9 -0.972 12.008 -2.392 1.00 0.00 C ATOM 150 CG LEU A 9 -2.274 12.792 -2.553 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.311 12.290 -1.565 1.00 0.00 C ATOM 152 CD2 LEU A 9 -2.028 14.283 -2.362 1.00 0.00 C ATOM 0 HA LEU A 9 0.801 11.408 -3.431 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.200 11.046 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.325 12.547 -1.699 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.652 12.637 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.235 12.855 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.505 11.233 -1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.939 12.421 -0.549 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.966 14.825 -2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.630 14.461 -1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.312 14.632 -3.106 1.00 0.00 H new ATOM 164 N LYS A 10 -1.777 11.104 -5.414 1.00 0.00 N ATOM 165 CA LYS A 10 -2.510 10.186 -6.285 1.00 0.00 C ATOM 166 C LYS A 10 -1.612 9.059 -6.793 1.00 0.00 C ATOM 167 O LYS A 10 -1.952 7.884 -6.670 1.00 0.00 O ATOM 168 CB LYS A 10 -3.108 10.948 -7.471 1.00 0.00 C ATOM 169 CG LYS A 10 -4.559 11.352 -7.266 1.00 0.00 C ATOM 170 CD LYS A 10 -4.674 12.795 -6.803 1.00 0.00 C ATOM 171 CE LYS A 10 -5.916 13.464 -7.371 1.00 0.00 C ATOM 172 NZ LYS A 10 -5.742 13.834 -8.802 1.00 0.00 N ATOM 0 H LYS A 10 -2.010 12.087 -5.556 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.313 9.740 -5.697 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.513 11.843 -7.654 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.035 10.328 -8.364 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.109 11.223 -8.198 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.021 10.694 -6.529 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.708 12.827 -5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.787 13.349 -7.111 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.768 12.792 -7.271 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.145 14.358 -6.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.604 14.302 -9.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.934 14.482 -8.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.566 12.976 -9.363 1.00 0.00 H new ATOM 186 N GLN A 11 -0.462 9.422 -7.358 1.00 0.00 N ATOM 187 CA GLN A 11 0.481 8.430 -7.874 1.00 0.00 C ATOM 188 C GLN A 11 0.664 7.295 -6.870 1.00 0.00 C ATOM 189 O GLN A 11 0.847 6.135 -7.245 1.00 0.00 O ATOM 190 CB GLN A 11 1.831 9.084 -8.177 1.00 0.00 C ATOM 191 CG GLN A 11 2.309 10.027 -7.085 1.00 0.00 C ATOM 192 CD GLN A 11 3.735 10.497 -7.304 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.689 9.754 -7.071 1.00 0.00 O ATOM 194 NE2 GLN A 11 3.886 11.737 -7.754 1.00 0.00 N ATOM 0 H GLN A 11 -0.161 10.390 -7.470 1.00 0.00 H new ATOM 0 HA GLN A 11 0.075 8.018 -8.798 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.578 8.304 -8.325 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.756 9.635 -9.114 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.648 10.892 -7.042 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.240 9.525 -6.120 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.067 12.318 -7.934 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.821 12.109 -7.920 1.00 0.00 H new ATOM 203 N ALA A 12 0.594 7.643 -5.591 1.00 0.00 N ATOM 204 CA ALA A 12 0.733 6.668 -4.520 1.00 0.00 C ATOM 205 C ALA A 12 -0.600 5.986 -4.238 1.00 0.00 C ATOM 206 O ALA A 12 -0.650 4.798 -3.919 1.00 0.00 O ATOM 207 CB ALA A 12 1.257 7.342 -3.264 1.00 0.00 C ATOM 0 H ALA A 12 0.441 8.599 -5.271 1.00 0.00 H new ATOM 0 HA ALA A 12 1.447 5.907 -4.835 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.357 6.603 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.230 7.788 -3.469 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.560 8.120 -2.951 1.00 0.00 H new ATOM 213 N LYS A 13 -1.686 6.741 -4.371 1.00 0.00 N ATOM 214 CA LYS A 13 -3.017 6.203 -4.144 1.00 0.00 C ATOM 215 C LYS A 13 -3.267 5.046 -5.108 1.00 0.00 C ATOM 216 O LYS A 13 -3.884 4.041 -4.752 1.00 0.00 O ATOM 217 CB LYS A 13 -4.070 7.319 -4.283 1.00 0.00 C ATOM 218 CG LYS A 13 -5.260 6.976 -5.170 1.00 0.00 C ATOM 219 CD LYS A 13 -4.946 7.223 -6.634 1.00 0.00 C ATOM 220 CE LYS A 13 -5.649 6.220 -7.534 1.00 0.00 C ATOM 221 NZ LYS A 13 -5.538 6.590 -8.972 1.00 0.00 N ATOM 0 H LYS A 13 -1.668 7.726 -4.635 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.096 5.814 -3.129 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.439 7.575 -3.290 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.583 8.209 -4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.534 5.931 -5.026 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.121 7.575 -4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.251 8.233 -6.907 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.869 7.161 -6.791 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.219 5.230 -7.380 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.701 6.157 -7.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.427 5.729 -9.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.398 7.094 -9.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.711 7.206 -9.109 1.00 0.00 H new ATOM 235 N GLU A 14 -2.754 5.191 -6.327 1.00 0.00 N ATOM 236 CA GLU A 14 -2.890 4.159 -7.343 1.00 0.00 C ATOM 237 C GLU A 14 -1.892 3.038 -7.075 1.00 0.00 C ATOM 238 O GLU A 14 -2.162 1.869 -7.355 1.00 0.00 O ATOM 239 CB GLU A 14 -2.666 4.747 -8.740 1.00 0.00 C ATOM 240 CG GLU A 14 -2.750 3.718 -9.856 1.00 0.00 C ATOM 241 CD GLU A 14 -4.180 3.363 -10.213 1.00 0.00 C ATOM 242 OE1 GLU A 14 -5.088 4.157 -9.889 1.00 0.00 O ATOM 243 OE2 GLU A 14 -4.392 2.291 -10.817 1.00 0.00 O ATOM 0 H GLU A 14 -2.239 6.017 -6.633 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.901 3.754 -7.301 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.407 5.526 -8.920 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.687 5.225 -8.771 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.243 4.104 -10.741 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.220 2.815 -9.554 1.00 0.00 H new ATOM 250 N GLU A 15 -0.743 3.407 -6.510 1.00 0.00 N ATOM 251 CA GLU A 15 0.297 2.439 -6.177 1.00 0.00 C ATOM 252 C GLU A 15 -0.285 1.298 -5.349 1.00 0.00 C ATOM 253 O GLU A 15 -0.072 0.122 -5.648 1.00 0.00 O ATOM 254 CB GLU A 15 1.414 3.130 -5.392 1.00 0.00 C ATOM 255 CG GLU A 15 2.609 3.513 -6.244 1.00 0.00 C ATOM 256 CD GLU A 15 3.221 2.324 -6.959 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.020 1.184 -6.495 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.902 2.536 -7.986 1.00 0.00 O ATOM 0 H GLU A 15 -0.510 4.372 -6.274 1.00 0.00 H new ATOM 0 HA GLU A 15 0.704 2.029 -7.101 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.013 4.027 -4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.746 2.469 -4.591 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.302 4.256 -6.980 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.365 3.981 -5.614 1.00 0.00 H new ATOM 265 N ALA A 16 -1.030 1.662 -4.311 1.00 0.00 N ATOM 266 CA ALA A 16 -1.655 0.681 -3.434 1.00 0.00 C ATOM 267 C ALA A 16 -2.839 0.013 -4.118 1.00 0.00 C ATOM 268 O ALA A 16 -3.014 -1.199 -4.025 1.00 0.00 O ATOM 269 CB ALA A 16 -2.095 1.340 -2.138 1.00 0.00 C ATOM 0 H ALA A 16 -1.216 2.632 -4.057 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.919 -0.090 -3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.561 0.596 -1.491 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.228 1.767 -1.634 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.813 2.130 -2.357 1.00 0.00 H new ATOM 275 N ILE A 17 -3.653 0.810 -4.808 1.00 0.00 N ATOM 276 CA ILE A 17 -4.822 0.286 -5.509 1.00 0.00 C ATOM 277 C ILE A 17 -4.419 -0.831 -6.472 1.00 0.00 C ATOM 278 O ILE A 17 -5.030 -1.899 -6.487 1.00 0.00 O ATOM 279 CB ILE A 17 -5.560 1.413 -6.279 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.487 2.177 -5.332 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.348 0.868 -7.470 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.241 3.306 -6.001 1.00 0.00 C ATOM 0 H ILE A 17 -3.525 1.818 -4.896 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.502 -0.124 -4.762 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.805 2.095 -6.672 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.204 1.480 -4.898 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.898 2.582 -4.509 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.849 1.690 -7.981 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.666 0.373 -8.161 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.091 0.152 -7.118 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.878 3.802 -5.269 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.531 4.025 -6.411 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.857 2.905 -6.806 1.00 0.00 H new ATOM 294 N LYS A 18 -3.390 -0.575 -7.271 1.00 0.00 N ATOM 295 CA LYS A 18 -2.910 -1.559 -8.233 1.00 0.00 C ATOM 296 C LYS A 18 -2.404 -2.815 -7.527 1.00 0.00 C ATOM 297 O LYS A 18 -2.682 -3.935 -7.957 1.00 0.00 O ATOM 298 CB LYS A 18 -1.797 -0.959 -9.094 1.00 0.00 C ATOM 299 CG LYS A 18 -1.894 -1.334 -10.563 1.00 0.00 C ATOM 300 CD LYS A 18 -1.104 -0.373 -11.437 1.00 0.00 C ATOM 301 CE LYS A 18 -1.839 -0.066 -12.731 1.00 0.00 C ATOM 302 NZ LYS A 18 -0.902 0.098 -13.877 1.00 0.00 N ATOM 0 H LYS A 18 -2.873 0.304 -7.272 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.746 -1.840 -8.874 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.824 0.127 -9.002 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.833 -1.288 -8.707 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.521 -2.348 -10.706 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.939 -1.333 -10.872 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.924 0.553 -10.891 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.129 -0.804 -11.664 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.542 -0.870 -12.949 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.425 0.845 -12.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.443 0.306 -14.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.247 0.882 -13.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.360 -0.780 -14.011 1.00 0.00 H new ATOM 316 N GLU A 19 -1.656 -2.619 -6.447 1.00 0.00 N ATOM 317 CA GLU A 19 -1.103 -3.731 -5.685 1.00 0.00 C ATOM 318 C GLU A 19 -2.181 -4.445 -4.877 1.00 0.00 C ATOM 319 O GLU A 19 -2.121 -5.661 -4.683 1.00 0.00 O ATOM 320 CB GLU A 19 -0.010 -3.220 -4.749 1.00 0.00 C ATOM 321 CG GLU A 19 1.032 -2.368 -5.452 1.00 0.00 C ATOM 322 CD GLU A 19 2.216 -3.180 -5.941 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.770 -3.964 -5.142 1.00 0.00 O ATOM 324 OE2 GLU A 19 2.589 -3.030 -7.124 1.00 0.00 O ATOM 0 H GLU A 19 -1.419 -1.698 -6.079 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.681 -4.447 -6.390 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.468 -2.636 -3.951 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.483 -4.071 -4.279 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.570 -1.860 -6.299 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.384 -1.594 -4.770 1.00 0.00 H new ATOM 331 N LEU A 20 -3.161 -3.687 -4.397 1.00 0.00 N ATOM 332 CA LEU A 20 -4.237 -4.257 -3.597 1.00 0.00 C ATOM 333 C LEU A 20 -5.114 -5.185 -4.431 1.00 0.00 C ATOM 334 O LEU A 20 -5.558 -6.228 -3.955 1.00 0.00 O ATOM 335 CB LEU A 20 -5.094 -3.151 -2.969 1.00 0.00 C ATOM 336 CG LEU A 20 -4.908 -2.950 -1.460 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.511 -2.452 -1.152 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.944 -1.975 -0.932 1.00 0.00 C ATOM 0 H LEU A 20 -3.232 -2.681 -4.548 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.778 -4.842 -2.800 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.870 -2.211 -3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.143 -3.374 -3.162 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.043 -3.912 -0.965 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.402 -2.317 -0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.780 -3.180 -1.502 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.345 -1.500 -1.656 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.803 -1.840 0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.831 -1.016 -1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.943 -2.369 -1.120 1.00 0.00 H new ATOM 350 N VAL A 21 -5.360 -4.797 -5.674 1.00 0.00 N ATOM 351 CA VAL A 21 -6.186 -5.594 -6.573 1.00 0.00 C ATOM 352 C VAL A 21 -5.431 -6.824 -7.065 1.00 0.00 C ATOM 353 O VAL A 21 -6.028 -7.864 -7.344 1.00 0.00 O ATOM 354 CB VAL A 21 -6.653 -4.767 -7.787 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.737 -5.507 -8.552 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.146 -3.393 -7.350 1.00 0.00 C ATOM 0 H VAL A 21 -5.000 -3.935 -6.084 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.060 -5.912 -6.004 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.800 -4.625 -8.450 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.054 -4.907 -9.405 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.347 -6.462 -8.904 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.589 -5.683 -7.896 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.470 -2.828 -8.224 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.983 -3.509 -6.662 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.338 -2.858 -6.851 1.00 0.00 H new ATOM 366 N ASP A 22 -4.114 -6.691 -7.180 1.00 0.00 N ATOM 367 CA ASP A 22 -3.265 -7.781 -7.652 1.00 0.00 C ATOM 368 C ASP A 22 -3.147 -8.904 -6.619 1.00 0.00 C ATOM 369 O ASP A 22 -2.866 -10.048 -6.973 1.00 0.00 O ATOM 370 CB ASP A 22 -1.873 -7.248 -8.003 1.00 0.00 C ATOM 371 CG ASP A 22 -1.556 -7.390 -9.479 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.838 -8.466 -10.047 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.025 -6.424 -10.066 1.00 0.00 O ATOM 0 H ASP A 22 -3.608 -5.835 -6.952 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.734 -8.199 -8.543 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.807 -6.198 -7.719 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.124 -7.784 -7.420 1.00 0.00 H new ATOM 378 N ALA A 23 -3.350 -8.578 -5.345 1.00 0.00 N ATOM 379 CA ALA A 23 -3.248 -9.584 -4.283 1.00 0.00 C ATOM 380 C ALA A 23 -4.441 -9.528 -3.330 1.00 0.00 C ATOM 381 O ALA A 23 -5.038 -8.473 -3.130 1.00 0.00 O ATOM 382 CB ALA A 23 -1.939 -9.419 -3.510 1.00 0.00 C ATOM 0 H ALA A 23 -3.583 -7.639 -5.022 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.255 -10.564 -4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.882 -10.174 -2.726 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.097 -9.538 -4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.904 -8.427 -3.061 1.00 0.00 H new ATOM 388 N GLY A 24 -4.785 -10.677 -2.747 1.00 0.00 N ATOM 389 CA GLY A 24 -5.903 -10.740 -1.824 1.00 0.00 C ATOM 390 C GLY A 24 -5.629 -9.996 -0.531 1.00 0.00 C ATOM 391 O GLY A 24 -5.451 -10.613 0.524 1.00 0.00 O ATOM 0 H GLY A 24 -4.307 -11.565 -2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.788 -10.320 -2.301 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.127 -11.783 -1.599 1.00 0.00 H new ATOM 395 N THR A 25 -5.596 -8.676 -0.611 1.00 0.00 N ATOM 396 CA THR A 25 -5.340 -7.829 0.547 1.00 0.00 C ATOM 397 C THR A 25 -6.620 -7.121 0.999 1.00 0.00 C ATOM 398 O THR A 25 -7.720 -7.503 0.602 1.00 0.00 O ATOM 399 CB THR A 25 -4.264 -6.812 0.196 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.169 -5.803 1.184 1.00 0.00 O ATOM 401 CG2 THR A 25 -4.504 -6.136 -1.126 1.00 0.00 C ATOM 0 H THR A 25 -5.745 -8.160 -1.478 1.00 0.00 H new ATOM 0 HA THR A 25 -4.995 -8.451 1.373 1.00 0.00 H new ATOM 0 HB THR A 25 -3.338 -7.384 0.138 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.267 -5.805 1.568 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.703 -5.422 -1.320 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.524 -6.884 -1.919 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.459 -5.611 -1.098 1.00 0.00 H new ATOM 409 N ALA A 26 -6.470 -6.089 1.825 1.00 0.00 N ATOM 410 CA ALA A 26 -7.611 -5.328 2.321 1.00 0.00 C ATOM 411 C ALA A 26 -7.748 -3.996 1.591 1.00 0.00 C ATOM 412 O ALA A 26 -6.753 -3.361 1.253 1.00 0.00 O ATOM 413 CB ALA A 26 -7.479 -5.099 3.820 1.00 0.00 C ATOM 0 H ALA A 26 -5.566 -5.761 2.165 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.513 -5.909 2.129 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.337 -4.530 4.178 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.441 -6.060 4.333 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.564 -4.543 4.024 1.00 0.00 H new ATOM 419 N GLU A 27 -8.988 -3.586 1.345 1.00 0.00 N ATOM 420 CA GLU A 27 -9.278 -2.336 0.649 1.00 0.00 C ATOM 421 C GLU A 27 -8.935 -1.120 1.511 1.00 0.00 C ATOM 422 O GLU A 27 -8.500 -0.082 1.002 1.00 0.00 O ATOM 423 CB GLU A 27 -10.759 -2.290 0.264 1.00 0.00 C ATOM 424 CG GLU A 27 -11.264 -3.564 -0.395 1.00 0.00 C ATOM 425 CD GLU A 27 -11.292 -3.468 -1.908 1.00 0.00 C ATOM 426 OE1 GLU A 27 -12.202 -2.801 -2.444 1.00 0.00 O ATOM 427 OE2 GLU A 27 -10.404 -4.059 -2.557 1.00 0.00 O ATOM 0 H GLU A 27 -9.819 -4.109 1.621 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.659 -2.301 -0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.351 -2.096 1.158 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.922 -1.452 -0.414 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -10.627 -4.398 -0.100 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.267 -3.784 -0.030 1.00 0.00 H new ATOM 434 N LYS A 28 -9.143 -1.248 2.808 1.00 0.00 N ATOM 435 CA LYS A 28 -8.876 -0.161 3.749 1.00 0.00 C ATOM 436 C LYS A 28 -7.523 0.491 3.496 1.00 0.00 C ATOM 437 O LYS A 28 -7.349 1.683 3.743 1.00 0.00 O ATOM 438 CB LYS A 28 -8.933 -0.675 5.201 1.00 0.00 C ATOM 439 CG LYS A 28 -10.100 -1.604 5.482 1.00 0.00 C ATOM 440 CD LYS A 28 -11.420 -1.009 5.019 1.00 0.00 C ATOM 441 CE LYS A 28 -12.606 -1.736 5.630 1.00 0.00 C ATOM 442 NZ LYS A 28 -13.055 -1.098 6.897 1.00 0.00 N ATOM 0 H LYS A 28 -9.499 -2.099 3.243 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.651 0.590 3.596 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.003 -1.197 5.427 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.991 0.179 5.876 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.935 -2.557 4.980 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.150 -1.812 6.551 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.460 0.046 5.291 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.482 -1.060 3.932 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.431 -1.748 4.917 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.336 -2.774 5.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.866 -1.624 7.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.276 -1.109 7.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.337 -0.115 6.710 1.00 0.00 H new ATOM 456 N TYR A 29 -6.562 -0.291 3.015 1.00 0.00 N ATOM 457 CA TYR A 29 -5.220 0.233 2.750 1.00 0.00 C ATOM 458 C TYR A 29 -5.232 1.336 1.692 1.00 0.00 C ATOM 459 O TYR A 29 -4.732 2.433 1.940 1.00 0.00 O ATOM 460 CB TYR A 29 -4.252 -0.883 2.341 1.00 0.00 C ATOM 461 CG TYR A 29 -4.210 -2.024 3.330 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.110 -1.777 4.694 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.269 -3.346 2.905 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.066 -2.808 5.599 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.230 -4.385 3.813 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.126 -4.110 5.154 1.00 0.00 C ATOM 467 OH TYR A 29 -4.090 -5.149 6.065 1.00 0.00 O ATOM 0 H TYR A 29 -6.682 -1.281 2.801 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.869 0.670 3.685 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.543 -1.268 1.364 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.251 -0.466 2.234 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.066 -0.757 5.048 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.346 -3.563 1.850 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.985 -2.599 6.655 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.281 -5.408 3.471 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.143 -6.004 5.589 1.00 0.00 H new ATOM 477 N PHE A 30 -5.795 1.060 0.515 1.00 0.00 N ATOM 478 CA PHE A 30 -5.834 2.073 -0.537 1.00 0.00 C ATOM 479 C PHE A 30 -6.626 3.292 -0.084 1.00 0.00 C ATOM 480 O PHE A 30 -6.418 4.397 -0.585 1.00 0.00 O ATOM 481 CB PHE A 30 -6.389 1.518 -1.859 1.00 0.00 C ATOM 482 CG PHE A 30 -7.856 1.167 -1.856 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.826 2.124 -1.585 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.266 -0.124 -2.146 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.168 1.795 -1.599 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.605 -0.456 -2.163 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.558 0.503 -1.887 1.00 0.00 C ATOM 0 H PHE A 30 -6.220 0.166 0.270 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.805 2.379 -0.727 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.212 2.254 -2.644 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.821 0.626 -2.124 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.528 3.137 -1.361 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.527 -0.881 -2.362 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.911 2.549 -1.385 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.907 -1.467 -2.392 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.606 0.243 -1.896 1.00 0.00 H new ATOM 497 N LYS A 31 -7.526 3.094 0.877 1.00 0.00 N ATOM 498 CA LYS A 31 -8.331 4.192 1.397 1.00 0.00 C ATOM 499 C LYS A 31 -7.556 4.951 2.464 1.00 0.00 C ATOM 500 O LYS A 31 -7.597 6.180 2.528 1.00 0.00 O ATOM 501 CB LYS A 31 -9.637 3.665 1.989 1.00 0.00 C ATOM 502 CG LYS A 31 -10.815 4.600 1.784 1.00 0.00 C ATOM 503 CD LYS A 31 -11.538 4.311 0.479 1.00 0.00 C ATOM 504 CE LYS A 31 -12.369 3.042 0.572 1.00 0.00 C ATOM 505 NZ LYS A 31 -13.519 3.197 1.504 1.00 0.00 N ATOM 0 H LYS A 31 -7.714 2.189 1.308 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.564 4.867 0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.867 2.699 1.539 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.500 3.495 3.057 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.511 4.497 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.465 5.632 1.786 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -12.183 5.152 0.225 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.811 4.213 -0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.738 2.777 -0.419 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.738 2.219 0.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.219 2.451 1.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.183 3.120 2.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.959 4.128 1.361 1.00 0.00 H new ATOM 519 N LEU A 32 -6.847 4.202 3.299 1.00 0.00 N ATOM 520 CA LEU A 32 -6.054 4.783 4.372 1.00 0.00 C ATOM 521 C LEU A 32 -4.874 5.569 3.811 1.00 0.00 C ATOM 522 O LEU A 32 -4.492 6.605 4.355 1.00 0.00 O ATOM 523 CB LEU A 32 -5.553 3.679 5.304 1.00 0.00 C ATOM 524 CG LEU A 32 -6.198 3.661 6.693 1.00 0.00 C ATOM 525 CD1 LEU A 32 -7.286 2.602 6.762 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.147 3.420 7.766 1.00 0.00 C ATOM 0 H LEU A 32 -6.806 3.184 3.252 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.686 5.470 4.935 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.727 2.715 4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.475 3.786 5.422 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.655 4.634 6.873 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.733 2.604 7.756 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.053 2.820 6.019 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.853 1.622 6.561 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.623 3.410 8.746 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.660 2.461 7.590 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.403 4.216 7.732 1.00 0.00 H new ATOM 538 N ILE A 33 -4.297 5.067 2.724 1.00 0.00 N ATOM 539 CA ILE A 33 -3.157 5.724 2.101 1.00 0.00 C ATOM 540 C ILE A 33 -3.586 6.939 1.281 1.00 0.00 C ATOM 541 O ILE A 33 -2.975 8.003 1.373 1.00 0.00 O ATOM 542 CB ILE A 33 -2.356 4.754 1.209 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.278 4.008 0.242 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.575 3.772 2.068 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.988 4.305 -1.212 1.00 0.00 C ATOM 0 H ILE A 33 -4.600 4.211 2.259 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.513 6.061 2.914 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.652 5.338 0.617 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.181 2.936 0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.313 4.273 0.460 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.014 3.093 1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.884 4.319 2.709 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.267 3.199 2.686 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.678 3.744 -1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.113 5.372 -1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.964 4.014 -1.446 1.00 0.00 H new ATOM 557 N ALA A 34 -4.644 6.785 0.488 1.00 0.00 N ATOM 558 CA ALA A 34 -5.146 7.883 -0.329 1.00 0.00 C ATOM 559 C ALA A 34 -5.475 9.094 0.538 1.00 0.00 C ATOM 560 O ALA A 34 -5.462 10.231 0.068 1.00 0.00 O ATOM 561 CB ALA A 34 -6.373 7.439 -1.112 1.00 0.00 C ATOM 0 H ALA A 34 -5.167 5.914 0.395 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.367 8.171 -1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.738 8.268 -1.718 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.108 6.604 -1.761 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.153 7.126 -0.419 1.00 0.00 H new ATOM 567 N ASN A 35 -5.764 8.836 1.810 1.00 0.00 N ATOM 568 CA ASN A 35 -6.090 9.897 2.753 1.00 0.00 C ATOM 569 C ASN A 35 -4.817 10.582 3.262 1.00 0.00 C ATOM 570 O ASN A 35 -4.869 11.699 3.777 1.00 0.00 O ATOM 571 CB ASN A 35 -6.908 9.324 3.920 1.00 0.00 C ATOM 572 CG ASN A 35 -6.927 10.235 5.136 1.00 0.00 C ATOM 573 OD1 ASN A 35 -7.175 11.432 5.019 1.00 0.00 O ATOM 574 ND2 ASN A 35 -6.665 9.666 6.306 1.00 0.00 N ATOM 0 H ASN A 35 -5.779 7.898 2.211 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.690 10.650 2.242 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.931 9.149 3.588 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.496 8.356 4.205 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.664 10.228 7.157 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.465 8.667 6.354 1.00 0.00 H new ATOM 581 N ALA A 36 -3.677 9.910 3.107 1.00 0.00 N ATOM 582 CA ALA A 36 -2.398 10.462 3.544 1.00 0.00 C ATOM 583 C ALA A 36 -2.027 11.692 2.723 1.00 0.00 C ATOM 584 O ALA A 36 -2.259 11.736 1.515 1.00 0.00 O ATOM 585 CB ALA A 36 -1.303 9.412 3.439 1.00 0.00 C ATOM 0 H ALA A 36 -3.614 8.985 2.683 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.498 10.763 4.587 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.356 9.840 3.768 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.555 8.559 4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.212 9.083 2.404 1.00 0.00 H new ATOM 591 N LYS A 37 -1.445 12.686 3.382 1.00 0.00 N ATOM 592 CA LYS A 37 -1.039 13.910 2.705 1.00 0.00 C ATOM 593 C LYS A 37 0.324 13.735 2.041 1.00 0.00 C ATOM 594 O LYS A 37 0.620 14.376 1.032 1.00 0.00 O ATOM 595 CB LYS A 37 -0.996 15.078 3.699 1.00 0.00 C ATOM 596 CG LYS A 37 -0.211 14.772 4.965 1.00 0.00 C ATOM 597 CD LYS A 37 0.846 15.827 5.236 1.00 0.00 C ATOM 598 CE LYS A 37 1.830 15.371 6.301 1.00 0.00 C ATOM 599 NZ LYS A 37 3.038 16.243 6.353 1.00 0.00 N ATOM 0 H LYS A 37 -1.244 12.669 4.382 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.773 14.132 1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.554 15.945 3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.016 15.350 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.894 14.715 5.812 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.264 13.795 4.872 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.384 16.050 4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.365 16.751 5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.339 15.373 7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.133 14.343 6.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.684 15.898 7.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.522 16.221 5.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.752 17.219 6.571 1.00 0.00 H new ATOM 613 N THR A 38 1.150 12.866 2.613 1.00 0.00 N ATOM 614 CA THR A 38 2.480 12.612 2.077 1.00 0.00 C ATOM 615 C THR A 38 2.512 11.292 1.320 1.00 0.00 C ATOM 616 O THR A 38 1.906 10.306 1.743 1.00 0.00 O ATOM 617 CB THR A 38 3.517 12.594 3.198 1.00 0.00 C ATOM 618 OG1 THR A 38 3.046 11.843 4.303 1.00 0.00 O ATOM 619 CG2 THR A 38 3.879 13.979 3.700 1.00 0.00 C ATOM 0 H THR A 38 0.921 12.326 3.448 1.00 0.00 H new ATOM 0 HA THR A 38 2.724 13.418 1.385 1.00 0.00 H new ATOM 0 HB THR A 38 4.407 12.139 2.764 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.724 11.841 5.010 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.620 13.896 4.495 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.291 14.567 2.880 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.986 14.471 4.086 1.00 0.00 H new ATOM 627 N VAL A 39 3.220 11.280 0.196 1.00 0.00 N ATOM 628 CA VAL A 39 3.330 10.081 -0.627 1.00 0.00 C ATOM 629 C VAL A 39 4.086 8.973 0.099 1.00 0.00 C ATOM 630 O VAL A 39 3.737 7.797 -0.008 1.00 0.00 O ATOM 631 CB VAL A 39 4.041 10.380 -1.961 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.208 11.326 -2.811 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.427 10.956 -1.709 1.00 0.00 C ATOM 0 H VAL A 39 3.727 12.088 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 39 2.312 9.747 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 39 4.155 9.445 -2.509 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.727 11.525 -3.749 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.241 10.870 -3.021 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.059 12.262 -2.273 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.915 11.161 -2.662 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.338 11.882 -1.140 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.022 10.238 -1.144 1.00 0.00 H new ATOM 643 N GLU A 40 5.126 9.353 0.836 1.00 0.00 N ATOM 644 CA GLU A 40 5.933 8.388 1.578 1.00 0.00 C ATOM 645 C GLU A 40 5.059 7.496 2.457 1.00 0.00 C ATOM 646 O GLU A 40 5.417 6.356 2.753 1.00 0.00 O ATOM 647 CB GLU A 40 6.967 9.114 2.440 1.00 0.00 C ATOM 648 CG GLU A 40 7.839 10.084 1.658 1.00 0.00 C ATOM 649 CD GLU A 40 8.116 11.363 2.422 1.00 0.00 C ATOM 650 OE1 GLU A 40 7.262 12.273 2.384 1.00 0.00 O ATOM 651 OE2 GLU A 40 9.187 11.455 3.057 1.00 0.00 O ATOM 0 H GLU A 40 5.430 10.322 0.936 1.00 0.00 H new ATOM 0 HA GLU A 40 6.448 7.756 0.854 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.451 9.659 3.230 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.605 8.376 2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.784 9.600 1.412 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.350 10.327 0.715 1.00 0.00 H new ATOM 658 N GLY A 41 3.908 8.020 2.865 1.00 0.00 N ATOM 659 CA GLY A 41 2.999 7.258 3.698 1.00 0.00 C ATOM 660 C GLY A 41 2.231 6.228 2.899 1.00 0.00 C ATOM 661 O GLY A 41 2.003 5.108 3.360 1.00 0.00 O ATOM 0 H GLY A 41 3.589 8.961 2.633 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.561 6.760 4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.298 7.936 4.185 1.00 0.00 H new ATOM 665 N VAL A 42 1.836 6.614 1.694 1.00 0.00 N ATOM 666 CA VAL A 42 1.090 5.733 0.810 1.00 0.00 C ATOM 667 C VAL A 42 1.990 4.656 0.215 1.00 0.00 C ATOM 668 O VAL A 42 1.634 3.477 0.195 1.00 0.00 O ATOM 669 CB VAL A 42 0.436 6.528 -0.335 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.224 5.592 -1.336 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.567 7.528 0.215 1.00 0.00 C ATOM 0 H VAL A 42 2.022 7.538 1.305 1.00 0.00 H new ATOM 0 HA VAL A 42 0.315 5.258 1.411 1.00 0.00 H new ATOM 0 HB VAL A 42 1.217 7.081 -0.857 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.679 6.177 -2.135 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.526 4.923 -1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.993 5.005 -0.833 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.019 8.081 -0.609 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.344 6.998 0.766 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.059 8.224 0.883 1.00 0.00 H new ATOM 681 N TRP A 43 3.152 5.067 -0.279 1.00 0.00 N ATOM 682 CA TRP A 43 4.091 4.131 -0.886 1.00 0.00 C ATOM 683 C TRP A 43 4.587 3.118 0.144 1.00 0.00 C ATOM 684 O TRP A 43 4.905 1.979 -0.198 1.00 0.00 O ATOM 685 CB TRP A 43 5.275 4.886 -1.506 1.00 0.00 C ATOM 686 CG TRP A 43 4.942 5.543 -2.817 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.357 6.766 -3.001 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.167 5.010 -4.132 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.219 7.029 -4.341 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.707 5.969 -5.055 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.717 3.820 -4.616 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.780 5.774 -6.432 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.785 3.627 -5.985 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.321 4.601 -6.878 1.00 0.00 C ATOM 0 H TRP A 43 3.466 6.038 -0.272 1.00 0.00 H new ATOM 0 HA TRP A 43 3.571 3.590 -1.676 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.620 5.646 -0.804 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.102 4.191 -1.655 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.048 7.429 -2.206 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.818 7.878 -4.740 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.082 3.065 -3.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.422 6.523 -7.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.203 2.709 -6.371 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.392 4.421 -7.941 1.00 0.00 H new ATOM 705 N THR A 44 4.638 3.536 1.406 1.00 0.00 N ATOM 706 CA THR A 44 5.082 2.655 2.480 1.00 0.00 C ATOM 707 C THR A 44 4.042 1.571 2.736 1.00 0.00 C ATOM 708 O THR A 44 4.341 0.375 2.670 1.00 0.00 O ATOM 709 CB THR A 44 5.331 3.457 3.759 1.00 0.00 C ATOM 710 OG1 THR A 44 4.337 4.452 3.930 1.00 0.00 O ATOM 711 CG2 THR A 44 6.678 4.145 3.780 1.00 0.00 C ATOM 0 H THR A 44 4.378 4.475 1.708 1.00 0.00 H new ATOM 0 HA THR A 44 6.016 2.182 2.177 1.00 0.00 H new ATOM 0 HB THR A 44 5.301 2.727 4.568 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.729 5.336 3.773 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.791 4.696 4.714 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.469 3.399 3.701 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.746 4.837 2.940 1.00 0.00 H new ATOM 719 N LEU A 45 2.812 1.997 3.012 1.00 0.00 N ATOM 720 CA LEU A 45 1.723 1.062 3.260 1.00 0.00 C ATOM 721 C LEU A 45 1.579 0.103 2.084 1.00 0.00 C ATOM 722 O LEU A 45 1.285 -1.080 2.263 1.00 0.00 O ATOM 723 CB LEU A 45 0.412 1.818 3.491 1.00 0.00 C ATOM 724 CG LEU A 45 0.035 2.030 4.959 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.054 0.709 5.712 1.00 0.00 C ATOM 726 CD2 LEU A 45 0.967 3.038 5.615 1.00 0.00 C ATOM 0 H LEU A 45 2.547 2.980 3.069 1.00 0.00 H new ATOM 0 HA LEU A 45 1.953 0.487 4.157 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.482 2.791 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.395 1.274 3.000 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.978 2.431 4.997 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.217 0.880 6.754 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.661 0.022 5.260 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.053 0.277 5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.681 3.173 6.658 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.992 2.672 5.565 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.897 3.992 5.093 1.00 0.00 H new ATOM 737 N LYS A 46 1.812 0.620 0.881 1.00 0.00 N ATOM 738 CA LYS A 46 1.730 -0.187 -0.328 1.00 0.00 C ATOM 739 C LYS A 46 2.719 -1.343 -0.250 1.00 0.00 C ATOM 740 O LYS A 46 2.401 -2.476 -0.614 1.00 0.00 O ATOM 741 CB LYS A 46 2.019 0.669 -1.563 1.00 0.00 C ATOM 742 CG LYS A 46 1.961 -0.106 -2.870 1.00 0.00 C ATOM 743 CD LYS A 46 3.326 -0.184 -3.538 1.00 0.00 C ATOM 744 CE LYS A 46 3.952 -1.559 -3.371 1.00 0.00 C ATOM 745 NZ LYS A 46 5.426 -1.478 -3.173 1.00 0.00 N ATOM 0 H LYS A 46 2.059 1.596 0.719 1.00 0.00 H new ATOM 0 HA LYS A 46 0.720 -0.588 -0.412 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.300 1.487 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.007 1.118 -1.460 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.591 -1.113 -2.680 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.252 0.372 -3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.226 0.045 -4.599 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.985 0.571 -3.110 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.498 -2.063 -2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.737 -2.165 -4.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.815 -2.436 -3.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.862 -1.020 -3.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.631 -0.921 -2.319 1.00 0.00 H new ATOM 759 N ASP A 47 3.917 -1.048 0.248 1.00 0.00 N ATOM 760 CA ASP A 47 4.950 -2.064 0.397 1.00 0.00 C ATOM 761 C ASP A 47 4.450 -3.185 1.297 1.00 0.00 C ATOM 762 O ASP A 47 4.782 -4.355 1.099 1.00 0.00 O ATOM 763 CB ASP A 47 6.224 -1.450 0.980 1.00 0.00 C ATOM 764 CG ASP A 47 7.482 -2.048 0.380 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.466 -3.251 0.046 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.483 -1.313 0.243 1.00 0.00 O ATOM 0 H ASP A 47 4.194 -0.115 0.554 1.00 0.00 H new ATOM 0 HA ASP A 47 5.181 -2.474 -0.586 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.218 -0.374 0.806 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.234 -1.598 2.060 1.00 0.00 H new ATOM 771 N GLU A 48 3.632 -2.818 2.282 1.00 0.00 N ATOM 772 CA GLU A 48 3.065 -3.794 3.206 1.00 0.00 C ATOM 773 C GLU A 48 2.053 -4.684 2.487 1.00 0.00 C ATOM 774 O GLU A 48 1.790 -5.809 2.908 1.00 0.00 O ATOM 775 CB GLU A 48 2.397 -3.085 4.386 1.00 0.00 C ATOM 776 CG GLU A 48 3.291 -2.967 5.610 1.00 0.00 C ATOM 777 CD GLU A 48 2.515 -2.638 6.870 1.00 0.00 C ATOM 778 OE1 GLU A 48 1.969 -3.572 7.491 1.00 0.00 O ATOM 779 OE2 GLU A 48 2.454 -1.445 7.235 1.00 0.00 O ATOM 0 H GLU A 48 3.349 -1.854 2.459 1.00 0.00 H new ATOM 0 HA GLU A 48 3.873 -4.420 3.585 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.090 -2.087 4.073 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.491 -3.626 4.659 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.829 -3.904 5.754 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.039 -2.193 5.436 1.00 0.00 H new ATOM 786 N ILE A 49 1.494 -4.169 1.394 1.00 0.00 N ATOM 787 CA ILE A 49 0.516 -4.907 0.599 1.00 0.00 C ATOM 788 C ILE A 49 1.196 -5.989 -0.232 1.00 0.00 C ATOM 789 O ILE A 49 0.634 -7.059 -0.459 1.00 0.00 O ATOM 790 CB ILE A 49 -0.249 -3.963 -0.346 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.714 -2.717 0.409 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.427 -4.687 -0.975 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.541 -3.026 1.637 1.00 0.00 C ATOM 0 H ILE A 49 1.704 -3.237 1.037 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.184 -5.370 1.295 1.00 0.00 H new ATOM 0 HB ILE A 49 0.422 -3.646 -1.145 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.159 -2.136 0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.299 -2.091 -0.265 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.959 -4.007 -1.641 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.066 -5.544 -1.544 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.103 -5.031 -0.192 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.835 -2.095 2.121 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.433 -3.581 1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.952 -3.625 2.331 1.00 0.00 H new