USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 461 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 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.293 X(o=-0.29,f=-0.0087) USER MOD Single : A 43 GLN :FLIP amide:sc= -0.62 F(o=-1.7,f=-0.62) USER MOD Single : A 44 TYR OH : rot -102:sc= 1.2 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN :FLIP amide:sc= -0.749 F(o=-1.9,f=-0.75) USER MOD Single : A 57 HIS : no HD1:sc= 0 X(o=0,f=-0.0054) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -1.98 K(o=-2,f=-6.4!) USER MOD Single : A 64 MET CE :methyl -152:sc= -1.49 (180deg=-3.06!) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0.0037 USER MOD Single : A 78 GLN : amide:sc= -0.565 K(o=-0.56,f=-1.3) USER MOD Single : A 79 HIS : no HD1:sc= -2.55 X(o=-2.6,f=-2.9!) USER MOD Single : A 82 LYS NZ :NH3+ 151:sc= -0.0809 (180deg=-0.547) USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 89 SER OG : rot 92:sc= 0.783 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 31 -4.249 17.781 -6.492 1.00 15.30 N ATOM 164 CA SER A 31 -5.227 18.306 -5.546 1.00 20.14 C ATOM 165 C SER A 31 -6.237 17.231 -5.156 1.00 72.11 C ATOM 166 O SER A 31 -6.156 16.091 -5.614 1.00 2.02 O ATOM 167 CB SER A 31 -5.953 19.511 -6.146 1.00 15.13 C ATOM 168 OG SER A 31 -5.834 20.648 -5.308 1.00 35.43 O ATOM 0 HA SER A 31 -4.695 18.622 -4.649 1.00 20.14 H new ATOM 0 HB2 SER A 31 -5.540 19.735 -7.129 1.00 15.13 H new ATOM 0 HB3 SER A 31 -7.006 19.270 -6.290 1.00 15.13 H new ATOM 0 HG SER A 31 -6.305 21.405 -5.715 1.00 35.43 H new ATOM 174 N VAL A 32 -7.190 17.603 -4.307 1.00 21.10 N ATOM 175 CA VAL A 32 -8.218 16.672 -3.856 1.00 5.34 C ATOM 176 C VAL A 32 -8.994 16.096 -5.035 1.00 4.34 C ATOM 177 O VAL A 32 -9.097 14.880 -5.189 1.00 0.24 O ATOM 178 CB VAL A 32 -9.205 17.352 -2.888 1.00 43.33 C ATOM 179 CG1 VAL A 32 -10.294 16.379 -2.465 1.00 72.24 C ATOM 180 CG2 VAL A 32 -8.469 17.901 -1.676 1.00 3.55 C ATOM 0 H VAL A 32 -7.272 18.542 -3.918 1.00 21.10 H new ATOM 0 HA VAL A 32 -7.706 15.864 -3.333 1.00 5.34 H new ATOM 0 HB VAL A 32 -9.678 18.186 -3.406 1.00 43.33 H new ATOM 0 HG11 VAL A 32 -10.982 16.877 -1.781 1.00 72.24 H new ATOM 0 HG12 VAL A 32 -10.840 16.039 -3.345 1.00 72.24 H new ATOM 0 HG13 VAL A 32 -9.842 15.522 -1.965 1.00 72.24 H new ATOM 0 HG21 VAL A 32 -9.181 18.378 -1.003 1.00 3.55 H new ATOM 0 HG22 VAL A 32 -7.967 17.086 -1.155 1.00 3.55 H new ATOM 0 HG23 VAL A 32 -7.730 18.634 -2.000 1.00 3.55 H new ATOM 190 N GLY A 33 -9.538 16.980 -5.866 1.00 71.41 N ATOM 191 CA GLY A 33 -10.298 16.540 -7.022 1.00 1.03 C ATOM 192 C GLY A 33 -9.525 15.565 -7.888 1.00 4.54 C ATOM 193 O GLY A 33 -9.936 14.419 -8.061 1.00 23.33 O ATOM 0 H GLY A 33 -9.466 17.992 -5.760 1.00 71.41 H new ATOM 0 HA2 GLY A 33 -11.223 16.070 -6.687 1.00 1.03 H new ATOM 0 HA3 GLY A 33 -10.580 17.407 -7.619 1.00 1.03 H new ATOM 197 N GLU A 34 -8.402 16.023 -8.434 1.00 14.20 N ATOM 198 CA GLU A 34 -7.572 15.183 -9.289 1.00 2.12 C ATOM 199 C GLU A 34 -7.209 13.879 -8.583 1.00 53.45 C ATOM 200 O GLU A 34 -7.361 12.795 -9.145 1.00 72.43 O ATOM 201 CB GLU A 34 -6.298 15.929 -9.692 1.00 30.02 C ATOM 202 CG GLU A 34 -5.277 15.053 -10.398 1.00 30.44 C ATOM 203 CD GLU A 34 -5.803 14.475 -11.697 1.00 41.34 C ATOM 204 OE1 GLU A 34 -6.530 13.461 -11.646 1.00 3.31 O ATOM 205 OE2 GLU A 34 -5.487 15.038 -12.767 1.00 13.54 O ATOM 0 H GLU A 34 -8.047 16.970 -8.299 1.00 14.20 H new ATOM 0 HA GLU A 34 -8.144 14.944 -10.186 1.00 2.12 H new ATOM 0 HB2 GLU A 34 -6.565 16.760 -10.345 1.00 30.02 H new ATOM 0 HB3 GLU A 34 -5.841 16.358 -8.800 1.00 30.02 H new ATOM 0 HG2 GLU A 34 -4.381 15.639 -10.602 1.00 30.44 H new ATOM 0 HG3 GLU A 34 -4.982 14.239 -9.736 1.00 30.44 H new ATOM 212 N TRP A 35 -6.729 13.995 -7.351 1.00 34.44 N ATOM 213 CA TRP A 35 -6.344 12.826 -6.568 1.00 74.51 C ATOM 214 C TRP A 35 -7.468 11.795 -6.540 1.00 42.13 C ATOM 215 O TRP A 35 -7.267 10.633 -6.896 1.00 42.12 O ATOM 216 CB TRP A 35 -5.979 13.239 -5.141 1.00 72.25 C ATOM 217 CG TRP A 35 -5.746 12.074 -4.227 1.00 42.51 C ATOM 218 CD1 TRP A 35 -5.140 10.892 -4.544 1.00 34.01 C ATOM 219 CD2 TRP A 35 -6.116 11.981 -2.847 1.00 43.01 C ATOM 220 NE1 TRP A 35 -5.112 10.069 -3.444 1.00 22.00 N ATOM 221 CE2 TRP A 35 -5.703 10.714 -2.390 1.00 40.11 C ATOM 222 CE3 TRP A 35 -6.753 12.845 -1.953 1.00 34.34 C ATOM 223 CZ2 TRP A 35 -5.909 10.292 -1.079 1.00 54.43 C ATOM 224 CZ3 TRP A 35 -6.958 12.425 -0.652 1.00 62.41 C ATOM 225 CH2 TRP A 35 -6.536 11.158 -0.225 1.00 53.30 C ATOM 0 H TRP A 35 -6.597 14.886 -6.872 1.00 34.44 H new ATOM 0 HA TRP A 35 -5.473 12.374 -7.042 1.00 74.51 H new ATOM 0 HB2 TRP A 35 -5.081 13.856 -5.167 1.00 72.25 H new ATOM 0 HB3 TRP A 35 -6.779 13.857 -4.733 1.00 72.25 H new ATOM 0 HD1 TRP A 35 -4.742 10.641 -5.516 1.00 34.01 H new ATOM 0 HE1 TRP A 35 -4.715 9.130 -3.417 1.00 22.00 H new ATOM 0 HE3 TRP A 35 -7.079 13.824 -2.273 1.00 34.34 H new ATOM 0 HZ2 TRP A 35 -5.585 9.316 -0.748 1.00 54.43 H new ATOM 0 HZ3 TRP A 35 -7.451 13.084 0.047 1.00 62.41 H new ATOM 0 HH2 TRP A 35 -6.709 10.860 0.798 1.00 53.30 H new ATOM 236 N LEU A 36 -8.650 12.227 -6.116 1.00 32.21 N ATOM 237 CA LEU A 36 -9.807 11.341 -6.042 1.00 63.31 C ATOM 238 C LEU A 36 -10.238 10.891 -7.434 1.00 40.04 C ATOM 239 O LEU A 36 -10.786 9.802 -7.603 1.00 0.32 O ATOM 240 CB LEU A 36 -10.969 12.044 -5.338 1.00 64.11 C ATOM 241 CG LEU A 36 -10.695 12.530 -3.914 1.00 54.14 C ATOM 242 CD1 LEU A 36 -11.622 13.682 -3.557 1.00 32.45 C ATOM 243 CD2 LEU A 36 -10.853 11.388 -2.921 1.00 61.13 C ATOM 0 H LEU A 36 -8.833 13.185 -5.818 1.00 32.21 H new ATOM 0 HA LEU A 36 -9.522 10.460 -5.467 1.00 63.31 H new ATOM 0 HB2 LEU A 36 -11.269 12.901 -5.942 1.00 64.11 H new ATOM 0 HB3 LEU A 36 -11.818 11.361 -5.310 1.00 64.11 H new ATOM 0 HG LEU A 36 -9.667 12.888 -3.864 1.00 54.14 H new ATOM 0 HD11 LEU A 36 -11.413 14.015 -2.540 1.00 32.45 H new ATOM 0 HD12 LEU A 36 -11.460 14.508 -4.250 1.00 32.45 H new ATOM 0 HD13 LEU A 36 -12.658 13.350 -3.624 1.00 32.45 H new ATOM 0 HD21 LEU A 36 -10.654 11.752 -1.913 1.00 61.13 H new ATOM 0 HD22 LEU A 36 -11.870 10.999 -2.972 1.00 61.13 H new ATOM 0 HD23 LEU A 36 -10.148 10.593 -3.165 1.00 61.13 H new ATOM 255 N GLU A 37 -9.984 11.736 -8.429 1.00 14.23 N ATOM 256 CA GLU A 37 -10.346 11.424 -9.806 1.00 44.15 C ATOM 257 C GLU A 37 -9.518 10.256 -10.335 1.00 3.12 C ATOM 258 O GLU A 37 -9.967 9.504 -11.200 1.00 3.23 O ATOM 259 CB GLU A 37 -10.146 12.650 -10.700 1.00 0.32 C ATOM 260 CG GLU A 37 -11.440 13.200 -11.278 1.00 25.55 C ATOM 261 CD GLU A 37 -11.519 13.041 -12.783 1.00 54.15 C ATOM 262 OE1 GLU A 37 -11.003 12.030 -13.302 1.00 72.55 O ATOM 263 OE2 GLU A 37 -12.099 13.930 -13.443 1.00 22.41 O ATOM 0 H GLU A 37 -9.529 12.641 -8.307 1.00 14.23 H new ATOM 0 HA GLU A 37 -11.398 11.139 -9.822 1.00 44.15 H new ATOM 0 HB2 GLU A 37 -9.654 13.433 -10.123 1.00 0.32 H new ATOM 0 HB3 GLU A 37 -9.475 12.387 -11.518 1.00 0.32 H new ATOM 0 HG2 GLU A 37 -12.286 12.689 -10.817 1.00 25.55 H new ATOM 0 HG3 GLU A 37 -11.528 14.256 -11.023 1.00 25.55 H new ATOM 270 N SER A 38 -8.306 10.111 -9.808 1.00 41.52 N ATOM 271 CA SER A 38 -7.413 9.038 -10.229 1.00 43.50 C ATOM 272 C SER A 38 -7.904 7.689 -9.713 1.00 44.21 C ATOM 273 O SER A 38 -7.567 6.642 -10.266 1.00 32.52 O ATOM 274 CB SER A 38 -5.992 9.303 -9.727 1.00 63.23 C ATOM 275 OG SER A 38 -5.028 8.786 -10.629 1.00 32.02 O ATOM 0 H SER A 38 -7.920 10.723 -9.089 1.00 41.52 H new ATOM 0 HA SER A 38 -7.407 9.010 -11.319 1.00 43.50 H new ATOM 0 HB2 SER A 38 -5.841 10.375 -9.603 1.00 63.23 H new ATOM 0 HB3 SER A 38 -5.858 8.847 -8.746 1.00 63.23 H new ATOM 0 HG SER A 38 -4.128 8.969 -10.287 1.00 32.02 H new ATOM 281 N ILE A 39 -8.701 7.724 -8.651 1.00 24.35 N ATOM 282 CA ILE A 39 -9.239 6.505 -8.060 1.00 60.42 C ATOM 283 C ILE A 39 -10.713 6.329 -8.410 1.00 1.15 C ATOM 284 O ILE A 39 -11.266 5.237 -8.284 1.00 3.33 O ATOM 285 CB ILE A 39 -9.083 6.504 -6.528 1.00 4.50 C ATOM 286 CG1 ILE A 39 -9.892 7.647 -5.911 1.00 20.12 C ATOM 287 CG2 ILE A 39 -7.615 6.621 -6.145 1.00 42.04 C ATOM 288 CD1 ILE A 39 -9.941 7.605 -4.400 1.00 5.35 C ATOM 0 H ILE A 39 -8.989 8.583 -8.182 1.00 24.35 H new ATOM 0 HA ILE A 39 -8.667 5.675 -8.475 1.00 60.42 H new ATOM 0 HB ILE A 39 -9.466 5.561 -6.139 1.00 4.50 H new ATOM 0 HG12 ILE A 39 -9.462 8.598 -6.226 1.00 20.12 H new ATOM 0 HG13 ILE A 39 -10.909 7.613 -6.301 1.00 20.12 H new ATOM 0 HG21 ILE A 39 -7.521 6.619 -5.059 1.00 42.04 H new ATOM 0 HG22 ILE A 39 -7.063 5.777 -6.559 1.00 42.04 H new ATOM 0 HG23 ILE A 39 -7.208 7.551 -6.543 1.00 42.04 H new ATOM 0 HD11 ILE A 39 -10.531 8.444 -4.032 1.00 5.35 H new ATOM 0 HD12 ILE A 39 -10.399 6.670 -4.077 1.00 5.35 H new ATOM 0 HD13 ILE A 39 -8.929 7.670 -4.001 1.00 5.35 H new ATOM 300 N GLY A 40 -11.344 7.413 -8.851 1.00 71.22 N ATOM 301 CA GLY A 40 -12.748 7.357 -9.214 1.00 52.30 C ATOM 302 C GLY A 40 -13.660 7.725 -8.060 1.00 71.13 C ATOM 303 O GLY A 40 -14.829 7.338 -8.036 1.00 33.14 O ATOM 0 H GLY A 40 -10.908 8.328 -8.963 1.00 71.22 H new ATOM 0 HA2 GLY A 40 -12.932 8.034 -10.048 1.00 52.30 H new ATOM 0 HA3 GLY A 40 -12.991 6.352 -9.559 1.00 52.30 H new ATOM 307 N LEU A 41 -13.126 8.472 -7.101 1.00 43.40 N ATOM 308 CA LEU A 41 -13.899 8.891 -5.937 1.00 52.32 C ATOM 309 C LEU A 41 -14.063 10.407 -5.909 1.00 52.54 C ATOM 310 O LEU A 41 -14.485 10.977 -4.903 1.00 74.32 O ATOM 311 CB LEU A 41 -13.220 8.417 -4.651 1.00 71.33 C ATOM 312 CG LEU A 41 -14.153 8.029 -3.503 1.00 41.42 C ATOM 313 CD1 LEU A 41 -15.002 6.828 -3.888 1.00 31.25 C ATOM 314 CD2 LEU A 41 -13.353 7.738 -2.242 1.00 14.14 C ATOM 0 H LEU A 41 -12.160 8.800 -7.106 1.00 43.40 H new ATOM 0 HA LEU A 41 -14.888 8.438 -6.007 1.00 52.32 H new ATOM 0 HB2 LEU A 41 -12.594 7.557 -4.890 1.00 71.33 H new ATOM 0 HB3 LEU A 41 -12.556 9.208 -4.302 1.00 71.33 H new ATOM 0 HG LEU A 41 -14.819 8.868 -3.301 1.00 41.42 H new ATOM 0 HD11 LEU A 41 -15.659 6.566 -3.059 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -15.603 7.073 -4.764 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -14.353 5.982 -4.117 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -14.033 7.464 -1.435 1.00 14.14 H new ATOM 0 HD22 LEU A 41 -12.663 6.916 -2.431 1.00 14.14 H new ATOM 0 HD23 LEU A 41 -12.790 8.626 -1.956 1.00 14.14 H new ATOM 326 N GLN A 42 -13.729 11.054 -7.021 1.00 45.22 N ATOM 327 CA GLN A 42 -13.841 12.504 -7.124 1.00 5.41 C ATOM 328 C GLN A 42 -15.258 12.965 -6.801 1.00 10.21 C ATOM 329 O GLN A 42 -15.474 14.114 -6.415 1.00 21.41 O ATOM 330 CB GLN A 42 -13.448 12.969 -8.527 1.00 41.24 C ATOM 331 CG GLN A 42 -12.969 14.411 -8.579 1.00 13.20 C ATOM 332 CD GLN A 42 -13.921 15.315 -9.338 1.00 4.11 C ATOM 333 OE1 GLN A 42 -14.364 16.341 -8.822 1.00 55.42 O ATOM 334 NE2 GLN A 42 -14.239 14.938 -10.571 1.00 33.04 N ATOM 0 H GLN A 42 -13.379 10.597 -7.863 1.00 45.22 H new ATOM 0 HA GLN A 42 -13.160 12.948 -6.398 1.00 5.41 H new ATOM 0 HB2 GLN A 42 -12.660 12.319 -8.908 1.00 41.24 H new ATOM 0 HB3 GLN A 42 -14.305 12.855 -9.191 1.00 41.24 H new ATOM 0 HG2 GLN A 42 -12.849 14.787 -7.563 1.00 13.20 H new ATOM 0 HG3 GLN A 42 -11.987 14.447 -9.050 1.00 13.20 H new ATOM 0 HE21 GLN A 42 -13.848 14.079 -10.959 1.00 33.04 H new ATOM 0 HE22 GLN A 42 -14.874 15.507 -11.130 1.00 33.04 H new ATOM 343 N GLN A 43 -16.220 12.062 -6.962 1.00 23.01 N ATOM 344 CA GLN A 43 -17.617 12.377 -6.688 1.00 42.31 C ATOM 345 C GLN A 43 -17.825 12.688 -5.210 1.00 31.15 C ATOM 346 O GLN A 43 -18.655 13.524 -4.852 1.00 2.15 O ATOM 347 CB GLN A 43 -18.516 11.214 -7.109 1.00 30.54 C ATOM 348 CG GLN A 43 -18.240 9.926 -6.349 1.00 13.14 C ATOM 349 CD GLN A 43 -18.095 8.727 -7.265 1.00 4.30 C ATOM 350 OE1 GLN A 43 -17.265 7.772 -6.863 1.00 75.43 O flip ATOM 351 NE2 GLN A 43 -18.720 8.661 -8.323 1.00 32.55 N flip ATOM 0 H GLN A 43 -16.058 11.107 -7.281 1.00 23.01 H new ATOM 0 HA GLN A 43 -17.884 13.261 -7.267 1.00 42.31 H new ATOM 0 HB2 GLN A 43 -19.558 11.498 -6.960 1.00 30.54 H new ATOM 0 HB3 GLN A 43 -18.385 11.032 -8.176 1.00 30.54 H new ATOM 0 HG2 GLN A 43 -17.328 10.043 -5.763 1.00 13.14 H new ATOM 0 HG3 GLN A 43 -19.051 9.744 -5.644 1.00 13.14 H new ATOM 0 HE21 GLN A 43 -19.348 9.419 -8.593 1.00 32.55 H new ATOM 0 HE22 GLN A 43 -18.611 7.849 -8.930 1.00 32.55 H new ATOM 360 N TYR A 44 -17.067 12.009 -4.355 1.00 53.33 N ATOM 361 CA TYR A 44 -17.171 12.211 -2.915 1.00 21.31 C ATOM 362 C TYR A 44 -16.275 13.359 -2.460 1.00 21.55 C ATOM 363 O TYR A 44 -16.192 13.660 -1.270 1.00 1.25 O ATOM 364 CB TYR A 44 -16.794 10.929 -2.171 1.00 62.50 C ATOM 365 CG TYR A 44 -17.948 10.301 -1.423 1.00 71.52 C ATOM 366 CD1 TYR A 44 -18.771 11.066 -0.606 1.00 40.54 C ATOM 367 CD2 TYR A 44 -18.215 8.942 -1.532 1.00 74.53 C ATOM 368 CE1 TYR A 44 -19.826 10.497 0.079 1.00 14.14 C ATOM 369 CE2 TYR A 44 -19.269 8.364 -0.851 1.00 74.14 C ATOM 370 CZ TYR A 44 -20.072 9.146 -0.047 1.00 22.33 C ATOM 371 OH TYR A 44 -21.122 8.574 0.634 1.00 21.24 O ATOM 0 H TYR A 44 -16.374 11.314 -4.635 1.00 53.33 H new ATOM 0 HA TYR A 44 -18.205 12.467 -2.683 1.00 21.31 H new ATOM 0 HB2 TYR A 44 -16.399 10.207 -2.886 1.00 62.50 H new ATOM 0 HB3 TYR A 44 -15.993 11.150 -1.466 1.00 62.50 H new ATOM 0 HD1 TYR A 44 -18.582 12.125 -0.505 1.00 40.54 H new ATOM 0 HD2 TYR A 44 -17.588 8.327 -2.160 1.00 74.53 H new ATOM 0 HE1 TYR A 44 -20.455 11.107 0.710 1.00 14.14 H new ATOM 0 HE2 TYR A 44 -19.463 7.306 -0.948 1.00 74.14 H new ATOM 0 HH TYR A 44 -20.782 8.098 1.420 1.00 21.24 H new ATOM 381 N GLU A 45 -15.607 13.995 -3.417 1.00 23.43 N ATOM 382 CA GLU A 45 -14.717 15.109 -3.114 1.00 45.35 C ATOM 383 C GLU A 45 -15.429 16.161 -2.268 1.00 61.44 C ATOM 384 O GLU A 45 -14.879 16.660 -1.287 1.00 44.32 O ATOM 385 CB GLU A 45 -14.200 15.744 -4.408 1.00 32.34 C ATOM 386 CG GLU A 45 -13.453 17.048 -4.189 1.00 42.53 C ATOM 387 CD GLU A 45 -14.182 18.243 -4.772 1.00 53.30 C ATOM 388 OE1 GLU A 45 -15.417 18.323 -4.604 1.00 53.20 O ATOM 389 OE2 GLU A 45 -13.519 19.098 -5.396 1.00 31.32 O ATOM 0 H GLU A 45 -15.665 13.758 -4.407 1.00 23.43 H new ATOM 0 HA GLU A 45 -13.872 14.721 -2.545 1.00 45.35 H new ATOM 0 HB2 GLU A 45 -13.540 15.037 -4.911 1.00 32.34 H new ATOM 0 HB3 GLU A 45 -15.042 15.925 -5.076 1.00 32.34 H new ATOM 0 HG2 GLU A 45 -13.306 17.203 -3.120 1.00 42.53 H new ATOM 0 HG3 GLU A 45 -12.463 16.976 -4.640 1.00 42.53 H new ATOM 396 N SER A 46 -16.656 16.492 -2.656 1.00 74.45 N ATOM 397 CA SER A 46 -17.443 17.486 -1.937 1.00 53.41 C ATOM 398 C SER A 46 -17.458 17.189 -0.441 1.00 2.32 C ATOM 399 O SER A 46 -17.303 18.089 0.385 1.00 40.42 O ATOM 400 CB SER A 46 -18.875 17.522 -2.476 1.00 21.35 C ATOM 401 OG SER A 46 -19.035 18.556 -3.431 1.00 71.21 O ATOM 0 H SER A 46 -17.127 16.086 -3.465 1.00 74.45 H new ATOM 0 HA SER A 46 -16.980 18.461 -2.092 1.00 53.41 H new ATOM 0 HB2 SER A 46 -19.120 16.562 -2.930 1.00 21.35 H new ATOM 0 HB3 SER A 46 -19.573 17.672 -1.652 1.00 21.35 H new ATOM 0 HG SER A 46 -19.958 18.557 -3.761 1.00 71.21 H new ATOM 407 N LYS A 47 -17.645 15.919 -0.098 1.00 52.31 N ATOM 408 CA LYS A 47 -17.679 15.500 1.298 1.00 32.00 C ATOM 409 C LYS A 47 -16.312 15.672 1.951 1.00 25.31 C ATOM 410 O LYS A 47 -16.214 16.024 3.127 1.00 3.24 O ATOM 411 CB LYS A 47 -18.127 14.040 1.403 1.00 45.22 C ATOM 412 CG LYS A 47 -19.630 13.855 1.291 1.00 41.21 C ATOM 413 CD LYS A 47 -20.127 14.164 -0.111 1.00 40.34 C ATOM 414 CE LYS A 47 -21.328 13.306 -0.479 1.00 24.10 C ATOM 415 NZ LYS A 47 -22.382 14.095 -1.174 1.00 44.25 N ATOM 0 H LYS A 47 -17.775 15.161 -0.768 1.00 52.31 H new ATOM 0 HA LYS A 47 -18.395 16.132 1.824 1.00 32.00 H new ATOM 0 HB2 LYS A 47 -17.639 13.462 0.619 1.00 45.22 H new ATOM 0 HB3 LYS A 47 -17.789 13.633 2.356 1.00 45.22 H new ATOM 0 HG2 LYS A 47 -19.892 12.830 1.553 1.00 41.21 H new ATOM 0 HG3 LYS A 47 -20.132 14.505 2.007 1.00 41.21 H new ATOM 0 HD2 LYS A 47 -20.397 15.218 -0.178 1.00 40.34 H new ATOM 0 HD3 LYS A 47 -19.324 13.994 -0.828 1.00 40.34 H new ATOM 0 HE2 LYS A 47 -21.005 12.486 -1.121 1.00 24.10 H new ATOM 0 HE3 LYS A 47 -21.745 12.859 0.423 1.00 24.10 H new ATOM 0 HZ1 LYS A 47 -23.183 13.474 -1.408 1.00 44.25 H new ATOM 0 HZ2 LYS A 47 -22.708 14.862 -0.552 1.00 44.25 H new ATOM 0 HZ3 LYS A 47 -21.992 14.501 -2.049 1.00 44.25 H new ATOM 429 N LEU A 48 -15.258 15.422 1.181 1.00 0.24 N ATOM 430 CA LEU A 48 -13.895 15.551 1.685 1.00 61.20 C ATOM 431 C LEU A 48 -13.442 17.007 1.664 1.00 42.21 C ATOM 432 O LEU A 48 -12.359 17.339 2.148 1.00 23.30 O ATOM 433 CB LEU A 48 -12.939 14.695 0.851 1.00 13.43 C ATOM 434 CG LEU A 48 -11.695 14.180 1.575 1.00 44.52 C ATOM 435 CD1 LEU A 48 -11.273 12.830 1.016 1.00 2.33 C ATOM 436 CD2 LEU A 48 -10.558 15.185 1.461 1.00 4.51 C ATOM 0 H LEU A 48 -15.321 15.129 0.206 1.00 0.24 H new ATOM 0 HA LEU A 48 -13.881 15.201 2.717 1.00 61.20 H new ATOM 0 HB2 LEU A 48 -13.492 13.838 0.466 1.00 13.43 H new ATOM 0 HB3 LEU A 48 -12.617 15.280 -0.011 1.00 13.43 H new ATOM 0 HG LEU A 48 -11.938 14.054 2.630 1.00 44.52 H new ATOM 0 HD11 LEU A 48 -10.386 12.479 1.543 1.00 2.33 H new ATOM 0 HD12 LEU A 48 -12.082 12.112 1.149 1.00 2.33 H new ATOM 0 HD13 LEU A 48 -11.048 12.930 -0.046 1.00 2.33 H new ATOM 0 HD21 LEU A 48 -9.680 14.802 1.982 1.00 4.51 H new ATOM 0 HD22 LEU A 48 -10.316 15.343 0.410 1.00 4.51 H new ATOM 0 HD23 LEU A 48 -10.862 16.131 1.909 1.00 4.51 H new ATOM 448 N LEU A 49 -14.278 17.873 1.102 1.00 1.22 N ATOM 449 CA LEU A 49 -13.965 19.296 1.020 1.00 22.31 C ATOM 450 C LEU A 49 -14.773 20.091 2.040 1.00 21.04 C ATOM 451 O LEU A 49 -14.253 21.003 2.685 1.00 33.35 O ATOM 452 CB LEU A 49 -14.245 19.819 -0.390 1.00 14.24 C ATOM 453 CG LEU A 49 -14.070 21.324 -0.594 1.00 14.42 C ATOM 454 CD1 LEU A 49 -12.669 21.758 -0.192 1.00 13.31 C ATOM 455 CD2 LEU A 49 -14.354 21.703 -2.040 1.00 64.13 C ATOM 0 H LEU A 49 -15.178 17.615 0.696 1.00 1.22 H new ATOM 0 HA LEU A 49 -12.906 19.424 1.245 1.00 22.31 H new ATOM 0 HB2 LEU A 49 -13.587 19.299 -1.086 1.00 14.24 H new ATOM 0 HB3 LEU A 49 -15.267 19.553 -0.658 1.00 14.24 H new ATOM 0 HG LEU A 49 -14.786 21.843 0.044 1.00 14.42 H new ATOM 0 HD11 LEU A 49 -12.563 22.832 -0.344 1.00 13.31 H new ATOM 0 HD12 LEU A 49 -12.503 21.522 0.859 1.00 13.31 H new ATOM 0 HD13 LEU A 49 -11.936 21.231 -0.802 1.00 13.31 H new ATOM 0 HD21 LEU A 49 -14.225 22.778 -2.167 1.00 64.13 H new ATOM 0 HD22 LEU A 49 -13.663 21.174 -2.697 1.00 64.13 H new ATOM 0 HD23 LEU A 49 -15.378 21.429 -2.294 1.00 64.13 H new ATOM 467 N LEU A 50 -16.046 19.739 2.183 1.00 22.22 N ATOM 468 CA LEU A 50 -16.926 20.418 3.127 1.00 12.15 C ATOM 469 C LEU A 50 -16.511 20.127 4.566 1.00 64.21 C ATOM 470 O LEU A 50 -16.886 20.848 5.489 1.00 41.21 O ATOM 471 CB LEU A 50 -18.376 19.984 2.906 1.00 52.32 C ATOM 472 CG LEU A 50 -19.381 21.108 2.647 1.00 62.43 C ATOM 473 CD1 LEU A 50 -20.797 20.556 2.595 1.00 30.14 C ATOM 474 CD2 LEU A 50 -19.264 22.184 3.716 1.00 52.43 C ATOM 0 H LEU A 50 -16.492 18.987 1.657 1.00 22.22 H new ATOM 0 HA LEU A 50 -16.843 21.491 2.954 1.00 12.15 H new ATOM 0 HB2 LEU A 50 -18.404 19.297 2.060 1.00 52.32 H new ATOM 0 HB3 LEU A 50 -18.704 19.425 3.782 1.00 52.32 H new ATOM 0 HG LEU A 50 -19.153 21.558 1.681 1.00 62.43 H new ATOM 0 HD11 LEU A 50 -21.498 21.370 2.410 1.00 30.14 H new ATOM 0 HD12 LEU A 50 -20.872 19.823 1.792 1.00 30.14 H new ATOM 0 HD13 LEU A 50 -21.037 20.079 3.546 1.00 30.14 H new ATOM 0 HD21 LEU A 50 -19.986 22.976 3.516 1.00 52.43 H new ATOM 0 HD22 LEU A 50 -19.465 21.748 4.695 1.00 52.43 H new ATOM 0 HD23 LEU A 50 -18.257 22.600 3.704 1.00 52.43 H new ATOM 486 N ASN A 51 -15.731 19.066 4.748 1.00 73.41 N ATOM 487 CA ASN A 51 -15.263 18.680 6.074 1.00 22.20 C ATOM 488 C ASN A 51 -13.878 19.257 6.351 1.00 10.20 C ATOM 489 O ASN A 51 -13.153 18.770 7.217 1.00 2.33 O ATOM 490 CB ASN A 51 -15.227 17.156 6.202 1.00 60.44 C ATOM 491 CG ASN A 51 -15.427 16.690 7.631 1.00 52.20 C ATOM 492 OD1 ASN A 51 -16.605 16.148 7.917 1.00 50.43 O flip ATOM 493 ND2 ASN A 51 -14.533 16.816 8.468 1.00 53.10 N flip ATOM 0 H ASN A 51 -15.410 18.459 3.994 1.00 73.41 H new ATOM 0 HA ASN A 51 -15.960 19.083 6.809 1.00 22.20 H new ATOM 0 HB2 ASN A 51 -16.002 16.723 5.570 1.00 60.44 H new ATOM 0 HB3 ASN A 51 -14.271 16.786 5.833 1.00 60.44 H new ATOM 0 HD21 ASN A 51 -13.643 17.238 8.204 1.00 53.10 H new ATOM 0 HD22 ASN A 51 -14.682 16.498 9.426 1.00 53.10 H new ATOM 500 N GLY A 52 -13.518 20.300 5.608 1.00 21.34 N ATOM 501 CA GLY A 52 -12.222 20.927 5.789 1.00 23.12 C ATOM 502 C GLY A 52 -11.086 19.924 5.778 1.00 64.40 C ATOM 503 O GLY A 52 -10.061 20.128 6.429 1.00 20.35 O ATOM 0 H GLY A 52 -14.101 20.721 4.885 1.00 21.34 H new ATOM 0 HA2 GLY A 52 -12.063 21.660 4.998 1.00 23.12 H new ATOM 0 HA3 GLY A 52 -12.214 21.470 6.734 1.00 23.12 H new ATOM 507 N PHE A 53 -11.267 18.835 5.037 1.00 4.22 N ATOM 508 CA PHE A 53 -10.249 17.795 4.946 1.00 32.51 C ATOM 509 C PHE A 53 -9.565 17.820 3.582 1.00 13.43 C ATOM 510 O PHE A 53 -8.805 16.915 3.240 1.00 72.43 O ATOM 511 CB PHE A 53 -10.873 16.419 5.190 1.00 31.13 C ATOM 512 CG PHE A 53 -10.079 15.559 6.131 1.00 64.31 C ATOM 513 CD1 PHE A 53 -8.697 15.506 6.043 1.00 41.10 C ATOM 514 CD2 PHE A 53 -10.714 14.802 7.103 1.00 44.33 C ATOM 515 CE1 PHE A 53 -7.963 14.716 6.907 1.00 24.22 C ATOM 516 CE2 PHE A 53 -9.985 14.011 7.970 1.00 63.41 C ATOM 517 CZ PHE A 53 -8.608 13.966 7.871 1.00 3.33 C ATOM 0 H PHE A 53 -12.109 18.650 4.491 1.00 4.22 H new ATOM 0 HA PHE A 53 -9.499 17.988 5.713 1.00 32.51 H new ATOM 0 HB2 PHE A 53 -11.878 16.551 5.591 1.00 31.13 H new ATOM 0 HB3 PHE A 53 -10.976 15.901 4.236 1.00 31.13 H new ATOM 0 HD1 PHE A 53 -8.188 16.089 5.290 1.00 41.10 H new ATOM 0 HD2 PHE A 53 -11.791 14.831 7.184 1.00 44.33 H new ATOM 0 HE1 PHE A 53 -6.886 14.685 6.829 1.00 24.22 H new ATOM 0 HE2 PHE A 53 -10.492 13.428 8.725 1.00 63.41 H new ATOM 0 HZ PHE A 53 -8.037 13.346 8.546 1.00 3.33 H new ATOM 527 N ASP A 54 -9.842 18.864 2.809 1.00 43.25 N ATOM 528 CA ASP A 54 -9.254 19.010 1.482 1.00 25.30 C ATOM 529 C ASP A 54 -7.737 19.151 1.572 1.00 32.24 C ATOM 530 O ASP A 54 -7.024 18.938 0.591 1.00 35.14 O ATOM 531 CB ASP A 54 -9.849 20.223 0.767 1.00 54.31 C ATOM 532 CG ASP A 54 -9.145 21.515 1.134 1.00 72.24 C ATOM 533 OD1 ASP A 54 -8.907 21.739 2.339 1.00 75.13 O ATOM 534 OD2 ASP A 54 -8.833 22.302 0.216 1.00 65.04 O ATOM 0 H ASP A 54 -10.470 19.622 3.078 1.00 43.25 H new ATOM 0 HA ASP A 54 -9.485 18.112 0.909 1.00 25.30 H new ATOM 0 HB2 ASP A 54 -9.787 20.072 -0.311 1.00 54.31 H new ATOM 0 HB3 ASP A 54 -10.907 20.305 1.017 1.00 54.31 H new ATOM 539 N ASP A 55 -7.251 19.512 2.755 1.00 74.21 N ATOM 540 CA ASP A 55 -5.820 19.682 2.974 1.00 64.43 C ATOM 541 C ASP A 55 -5.049 18.449 2.512 1.00 73.45 C ATOM 542 O ASP A 55 -5.026 17.425 3.196 1.00 55.34 O ATOM 543 CB ASP A 55 -5.536 19.950 4.452 1.00 14.55 C ATOM 544 CG ASP A 55 -6.156 21.248 4.934 1.00 65.11 C ATOM 545 OD1 ASP A 55 -5.764 22.317 4.423 1.00 43.45 O ATOM 546 OD2 ASP A 55 -7.031 21.194 5.823 1.00 74.22 O ATOM 0 H ASP A 55 -7.828 19.692 3.577 1.00 74.21 H new ATOM 0 HA ASP A 55 -5.488 20.538 2.387 1.00 64.43 H new ATOM 0 HB2 ASP A 55 -5.921 19.123 5.049 1.00 14.55 H new ATOM 0 HB3 ASP A 55 -4.458 19.984 4.612 1.00 14.55 H new ATOM 551 N VAL A 56 -4.420 18.553 1.345 1.00 2.04 N ATOM 552 CA VAL A 56 -3.648 17.447 0.791 1.00 33.13 C ATOM 553 C VAL A 56 -2.362 17.225 1.579 1.00 42.44 C ATOM 554 O VAL A 56 -1.770 16.146 1.532 1.00 53.32 O ATOM 555 CB VAL A 56 -3.296 17.694 -0.688 1.00 31.43 C ATOM 556 CG1 VAL A 56 -2.467 16.543 -1.239 1.00 14.15 C ATOM 557 CG2 VAL A 56 -4.560 17.892 -1.510 1.00 54.40 C ATOM 0 H VAL A 56 -4.430 19.392 0.765 1.00 2.04 H new ATOM 0 HA VAL A 56 -4.273 16.557 0.864 1.00 33.13 H new ATOM 0 HB VAL A 56 -2.700 18.604 -0.755 1.00 31.43 H new ATOM 0 HG11 VAL A 56 -2.228 16.735 -2.285 1.00 14.15 H new ATOM 0 HG12 VAL A 56 -1.544 16.453 -0.666 1.00 14.15 H new ATOM 0 HG13 VAL A 56 -3.035 15.616 -1.161 1.00 14.15 H new ATOM 0 HG21 VAL A 56 -4.293 18.065 -2.552 1.00 54.40 H new ATOM 0 HG22 VAL A 56 -5.184 17.001 -1.439 1.00 54.40 H new ATOM 0 HG23 VAL A 56 -5.111 18.752 -1.129 1.00 54.40 H new ATOM 567 N HIS A 57 -1.933 18.254 2.303 1.00 51.41 N ATOM 568 CA HIS A 57 -0.716 18.172 3.103 1.00 40.15 C ATOM 569 C HIS A 57 -1.027 17.696 4.518 1.00 32.12 C ATOM 570 O HIS A 57 -0.190 17.794 5.415 1.00 2.24 O ATOM 571 CB HIS A 57 -0.020 19.532 3.151 1.00 5.31 C ATOM 572 CG HIS A 57 1.414 19.487 2.721 1.00 63.24 C ATOM 573 ND1 HIS A 57 1.853 19.985 1.512 1.00 24.20 N ATOM 574 CD2 HIS A 57 2.511 19.000 3.346 1.00 24.11 C ATOM 575 CE1 HIS A 57 3.158 19.805 1.412 1.00 23.40 C ATOM 576 NE2 HIS A 57 3.582 19.209 2.512 1.00 2.32 N ATOM 0 H HIS A 57 -2.410 19.154 2.352 1.00 51.41 H new ATOM 0 HA HIS A 57 -0.050 17.448 2.634 1.00 40.15 H new ATOM 0 HB2 HIS A 57 -0.561 20.230 2.512 1.00 5.31 H new ATOM 0 HB3 HIS A 57 -0.074 19.923 4.167 1.00 5.31 H new ATOM 0 HD2 HIS A 57 2.539 18.534 4.320 1.00 24.11 H new ATOM 0 HE1 HIS A 57 3.773 20.096 0.574 1.00 23.40 H new ATOM 0 HE2 HIS A 57 4.548 18.947 2.710 1.00 2.32 H new ATOM 584 N PHE A 58 -2.237 17.180 4.711 1.00 2.54 N ATOM 585 CA PHE A 58 -2.659 16.691 6.018 1.00 32.34 C ATOM 586 C PHE A 58 -3.000 15.205 5.958 1.00 21.42 C ATOM 587 O PHE A 58 -3.173 14.553 6.989 1.00 1.22 O ATOM 588 CB PHE A 58 -3.870 17.483 6.517 1.00 44.13 C ATOM 589 CG PHE A 58 -3.642 18.157 7.840 1.00 63.33 C ATOM 590 CD1 PHE A 58 -2.582 19.032 8.013 1.00 41.43 C ATOM 591 CD2 PHE A 58 -4.487 17.915 8.910 1.00 34.41 C ATOM 592 CE1 PHE A 58 -2.370 19.653 9.229 1.00 24.23 C ATOM 593 CE2 PHE A 58 -4.280 18.533 10.129 1.00 33.51 C ATOM 594 CZ PHE A 58 -3.221 19.404 10.288 1.00 25.44 C ATOM 0 H PHE A 58 -2.942 17.090 3.979 1.00 2.54 H new ATOM 0 HA PHE A 58 -1.831 16.829 6.714 1.00 32.34 H new ATOM 0 HB2 PHE A 58 -4.132 18.237 5.775 1.00 44.13 H new ATOM 0 HB3 PHE A 58 -4.723 16.810 6.603 1.00 44.13 H new ATOM 0 HD1 PHE A 58 -1.914 19.231 7.188 1.00 41.43 H new ATOM 0 HD2 PHE A 58 -5.318 17.235 8.791 1.00 34.41 H new ATOM 0 HE1 PHE A 58 -1.540 20.333 9.351 1.00 24.23 H new ATOM 0 HE2 PHE A 58 -4.946 18.335 10.956 1.00 33.51 H new ATOM 0 HZ PHE A 58 -3.058 19.890 11.239 1.00 25.44 H new ATOM 604 N LEU A 59 -3.095 14.675 4.744 1.00 73.52 N ATOM 605 CA LEU A 59 -3.416 13.265 4.547 1.00 21.03 C ATOM 606 C LEU A 59 -2.481 12.375 5.360 1.00 4.40 C ATOM 607 O LEU A 59 -2.855 11.280 5.776 1.00 70.34 O ATOM 608 CB LEU A 59 -3.322 12.902 3.064 1.00 12.42 C ATOM 609 CG LEU A 59 -4.377 13.530 2.152 1.00 71.50 C ATOM 610 CD1 LEU A 59 -4.038 13.277 0.691 1.00 21.32 C ATOM 611 CD2 LEU A 59 -5.759 12.986 2.482 1.00 33.44 C ATOM 0 H LEU A 59 -2.954 15.200 3.881 1.00 73.52 H new ATOM 0 HA LEU A 59 -4.437 13.099 4.891 1.00 21.03 H new ATOM 0 HB2 LEU A 59 -2.336 13.193 2.701 1.00 12.42 H new ATOM 0 HB3 LEU A 59 -3.388 11.818 2.971 1.00 12.42 H new ATOM 0 HG LEU A 59 -4.382 14.607 2.322 1.00 71.50 H new ATOM 0 HD11 LEU A 59 -4.800 13.731 0.057 1.00 21.32 H new ATOM 0 HD12 LEU A 59 -3.067 13.715 0.462 1.00 21.32 H new ATOM 0 HD13 LEU A 59 -4.005 12.203 0.506 1.00 21.32 H new ATOM 0 HD21 LEU A 59 -6.497 13.444 1.823 1.00 33.44 H new ATOM 0 HD22 LEU A 59 -5.768 11.905 2.341 1.00 33.44 H new ATOM 0 HD23 LEU A 59 -6.004 13.219 3.518 1.00 33.44 H new ATOM 623 N GLY A 60 -1.261 12.856 5.585 1.00 54.22 N ATOM 624 CA GLY A 60 -0.292 12.093 6.349 1.00 72.21 C ATOM 625 C GLY A 60 -0.261 12.493 7.810 1.00 1.35 C ATOM 626 O GLY A 60 0.270 11.765 8.649 1.00 11.54 O ATOM 0 H GLY A 60 -0.927 13.760 5.251 1.00 54.22 H new ATOM 0 HA2 GLY A 60 -0.527 11.032 6.271 1.00 72.21 H new ATOM 0 HA3 GLY A 60 0.699 12.233 5.916 1.00 72.21 H new ATOM 630 N SER A 61 -0.830 13.655 8.116 1.00 4.14 N ATOM 631 CA SER A 61 -0.860 14.154 9.486 1.00 1.23 C ATOM 632 C SER A 61 -2.132 13.707 10.199 1.00 33.14 C ATOM 633 O SER A 61 -2.080 12.960 11.176 1.00 43.52 O ATOM 634 CB SER A 61 -0.765 15.681 9.497 1.00 13.14 C ATOM 635 OG SER A 61 -0.627 16.174 10.819 1.00 63.22 O ATOM 0 H SER A 61 -1.276 14.268 7.434 1.00 4.14 H new ATOM 0 HA SER A 61 -0.002 13.740 10.016 1.00 1.23 H new ATOM 0 HB2 SER A 61 0.087 16.000 8.896 1.00 13.14 H new ATOM 0 HB3 SER A 61 -1.657 16.107 9.038 1.00 13.14 H new ATOM 0 HG SER A 61 -0.567 17.152 10.799 1.00 63.22 H new ATOM 641 N ASN A 62 -3.275 14.170 9.703 1.00 31.22 N ATOM 642 CA ASN A 62 -4.562 13.819 10.292 1.00 31.45 C ATOM 643 C ASN A 62 -4.696 12.307 10.445 1.00 73.55 C ATOM 644 O ASN A 62 -4.111 11.540 9.679 1.00 54.32 O ATOM 645 CB ASN A 62 -5.705 14.359 9.431 1.00 13.43 C ATOM 646 CG ASN A 62 -6.865 14.871 10.264 1.00 23.14 C ATOM 647 OD1 ASN A 62 -7.234 14.267 11.272 1.00 61.15 O ATOM 648 ND2 ASN A 62 -7.445 15.990 9.846 1.00 20.24 N ATOM 0 H ASN A 62 -3.336 14.789 8.895 1.00 31.22 H new ATOM 0 HA ASN A 62 -4.616 14.273 11.282 1.00 31.45 H new ATOM 0 HB2 ASN A 62 -5.331 15.165 8.800 1.00 13.43 H new ATOM 0 HB3 ASN A 62 -6.059 13.571 8.766 1.00 13.43 H new ATOM 0 HD21 ASN A 62 -8.230 16.383 10.366 1.00 20.24 H new ATOM 0 HD22 ASN A 62 -7.106 16.457 9.005 1.00 20.24 H new ATOM 655 N VAL A 63 -5.472 11.884 11.438 1.00 25.41 N ATOM 656 CA VAL A 63 -5.685 10.463 11.690 1.00 4.52 C ATOM 657 C VAL A 63 -6.123 9.740 10.422 1.00 61.11 C ATOM 658 O VAL A 63 -5.622 8.661 10.106 1.00 32.03 O ATOM 659 CB VAL A 63 -6.743 10.241 12.787 1.00 61.31 C ATOM 660 CG1 VAL A 63 -8.014 11.012 12.467 1.00 74.22 C ATOM 661 CG2 VAL A 63 -7.036 8.757 12.950 1.00 12.02 C ATOM 0 H VAL A 63 -5.964 12.505 12.081 1.00 25.41 H new ATOM 0 HA VAL A 63 -4.732 10.054 12.026 1.00 4.52 H new ATOM 0 HB VAL A 63 -6.348 10.616 13.731 1.00 61.31 H new ATOM 0 HG11 VAL A 63 -8.750 10.843 13.253 1.00 74.22 H new ATOM 0 HG12 VAL A 63 -7.788 12.076 12.405 1.00 74.22 H new ATOM 0 HG13 VAL A 63 -8.417 10.670 11.514 1.00 74.22 H new ATOM 0 HG21 VAL A 63 -7.786 8.618 13.729 1.00 12.02 H new ATOM 0 HG22 VAL A 63 -7.411 8.355 12.009 1.00 12.02 H new ATOM 0 HG23 VAL A 63 -6.121 8.234 13.229 1.00 12.02 H new ATOM 671 N MET A 64 -7.061 10.342 9.698 1.00 61.20 N ATOM 672 CA MET A 64 -7.566 9.755 8.462 1.00 3.10 C ATOM 673 C MET A 64 -7.933 8.289 8.667 1.00 70.24 C ATOM 674 O MET A 64 -7.436 7.412 7.961 1.00 33.41 O ATOM 675 CB MET A 64 -6.523 9.881 7.349 1.00 12.44 C ATOM 676 CG MET A 64 -6.556 11.223 6.635 1.00 21.14 C ATOM 677 SD MET A 64 -7.153 11.093 4.939 1.00 63.40 S ATOM 678 CE MET A 64 -8.924 11.081 5.203 1.00 12.42 C ATOM 0 H MET A 64 -7.487 11.235 9.946 1.00 61.20 H new ATOM 0 HA MET A 64 -8.465 10.299 8.171 1.00 3.10 H new ATOM 0 HB2 MET A 64 -5.531 9.729 7.773 1.00 12.44 H new ATOM 0 HB3 MET A 64 -6.684 9.087 6.620 1.00 12.44 H new ATOM 0 HG2 MET A 64 -7.196 11.910 7.190 1.00 21.14 H new ATOM 0 HG3 MET A 64 -5.554 11.653 6.632 1.00 21.14 H new ATOM 0 HE1 MET A 64 -9.409 10.532 4.396 1.00 12.42 H new ATOM 0 HE2 MET A 64 -9.147 10.599 6.155 1.00 12.42 H new ATOM 0 HE3 MET A 64 -9.296 12.105 5.220 1.00 12.42 H new ATOM 688 N GLU A 65 -8.805 8.031 9.636 1.00 11.45 N ATOM 689 CA GLU A 65 -9.237 6.671 9.933 1.00 22.43 C ATOM 690 C GLU A 65 -10.556 6.354 9.234 1.00 24.51 C ATOM 691 O GLU A 65 -11.172 7.227 8.626 1.00 55.23 O ATOM 692 CB GLU A 65 -9.388 6.478 11.444 1.00 74.14 C ATOM 693 CG GLU A 65 -8.442 5.440 12.023 1.00 45.31 C ATOM 694 CD GLU A 65 -8.503 5.375 13.537 1.00 75.44 C ATOM 695 OE1 GLU A 65 -9.619 5.469 14.090 1.00 62.30 O ATOM 696 OE2 GLU A 65 -7.436 5.229 14.168 1.00 64.44 O ATOM 0 H GLU A 65 -9.226 8.746 10.229 1.00 11.45 H new ATOM 0 HA GLU A 65 -8.475 5.986 9.561 1.00 22.43 H new ATOM 0 HB2 GLU A 65 -9.216 7.432 11.942 1.00 74.14 H new ATOM 0 HB3 GLU A 65 -10.414 6.184 11.663 1.00 74.14 H new ATOM 0 HG2 GLU A 65 -8.687 4.461 11.611 1.00 45.31 H new ATOM 0 HG3 GLU A 65 -7.422 5.670 11.714 1.00 45.31 H new ATOM 703 N GLU A 66 -10.980 5.097 9.326 1.00 13.11 N ATOM 704 CA GLU A 66 -12.225 4.665 8.701 1.00 23.52 C ATOM 705 C GLU A 66 -13.386 5.558 9.127 1.00 74.04 C ATOM 706 O GLU A 66 -14.170 6.013 8.293 1.00 23.44 O ATOM 707 CB GLU A 66 -12.526 3.209 9.066 1.00 2.44 C ATOM 708 CG GLU A 66 -12.483 2.935 10.560 1.00 3.43 C ATOM 709 CD GLU A 66 -12.560 1.456 10.885 1.00 41.24 C ATOM 710 OE1 GLU A 66 -13.633 0.855 10.666 1.00 4.50 O ATOM 711 OE2 GLU A 66 -11.547 0.899 11.357 1.00 43.30 O ATOM 0 H GLU A 66 -10.481 4.361 9.826 1.00 13.11 H new ATOM 0 HA GLU A 66 -12.106 4.744 7.620 1.00 23.52 H new ATOM 0 HB2 GLU A 66 -13.512 2.944 8.685 1.00 2.44 H new ATOM 0 HB3 GLU A 66 -11.806 2.561 8.565 1.00 2.44 H new ATOM 0 HG2 GLU A 66 -11.563 3.347 10.975 1.00 3.43 H new ATOM 0 HG3 GLU A 66 -13.311 3.453 11.044 1.00 3.43 H new ATOM 718 N GLN A 67 -13.490 5.804 10.429 1.00 72.24 N ATOM 719 CA GLN A 67 -14.557 6.641 10.965 1.00 45.32 C ATOM 720 C GLN A 67 -14.530 8.029 10.332 1.00 64.44 C ATOM 721 O GLN A 67 -15.576 8.622 10.068 1.00 22.22 O ATOM 722 CB GLN A 67 -14.426 6.759 12.484 1.00 34.34 C ATOM 723 CG GLN A 67 -15.608 7.451 13.144 1.00 20.25 C ATOM 724 CD GLN A 67 -16.632 6.471 13.682 1.00 13.13 C ATOM 725 OE1 GLN A 67 -16.446 5.882 14.748 1.00 43.45 O ATOM 726 NE2 GLN A 67 -17.723 6.291 12.947 1.00 40.24 N ATOM 0 H GLN A 67 -12.849 5.436 11.132 1.00 72.24 H new ATOM 0 HA GLN A 67 -15.510 6.170 10.724 1.00 45.32 H new ATOM 0 HB2 GLN A 67 -14.315 5.762 12.910 1.00 34.34 H new ATOM 0 HB3 GLN A 67 -13.515 7.309 12.720 1.00 34.34 H new ATOM 0 HG2 GLN A 67 -15.248 8.078 13.959 1.00 20.25 H new ATOM 0 HG3 GLN A 67 -16.087 8.111 12.421 1.00 20.25 H new ATOM 0 HE21 GLN A 67 -17.837 6.799 12.070 1.00 40.24 H new ATOM 0 HE22 GLN A 67 -18.447 5.644 13.259 1.00 40.24 H new ATOM 735 N ASP A 68 -13.328 8.540 10.090 1.00 4.04 N ATOM 736 CA ASP A 68 -13.164 9.858 9.487 1.00 33.33 C ATOM 737 C ASP A 68 -13.806 9.905 8.104 1.00 4.50 C ATOM 738 O ASP A 68 -14.493 10.868 7.760 1.00 73.34 O ATOM 739 CB ASP A 68 -11.681 10.216 9.388 1.00 2.30 C ATOM 740 CG ASP A 68 -11.352 11.521 10.088 1.00 73.53 C ATOM 741 OD1 ASP A 68 -12.245 12.390 10.173 1.00 32.30 O ATOM 742 OD2 ASP A 68 -10.203 11.672 10.551 1.00 64.33 O ATOM 0 H ASP A 68 -12.452 8.062 10.302 1.00 4.04 H new ATOM 0 HA ASP A 68 -13.663 10.588 10.125 1.00 33.33 H new ATOM 0 HB2 ASP A 68 -11.087 9.413 9.824 1.00 2.30 H new ATOM 0 HB3 ASP A 68 -11.397 10.289 8.338 1.00 2.30 H new ATOM 747 N LEU A 69 -13.575 8.862 7.315 1.00 54.14 N ATOM 748 CA LEU A 69 -14.130 8.785 5.967 1.00 21.05 C ATOM 749 C LEU A 69 -15.629 8.508 6.011 1.00 72.33 C ATOM 750 O LEU A 69 -16.359 8.841 5.077 1.00 32.02 O ATOM 751 CB LEU A 69 -13.421 7.693 5.165 1.00 63.04 C ATOM 752 CG LEU A 69 -11.924 7.528 5.432 1.00 52.11 C ATOM 753 CD1 LEU A 69 -11.307 6.562 4.433 1.00 43.12 C ATOM 754 CD2 LEU A 69 -11.221 8.877 5.377 1.00 20.54 C ATOM 0 H LEU A 69 -13.008 8.058 7.584 1.00 54.14 H new ATOM 0 HA LEU A 69 -13.971 9.747 5.479 1.00 21.05 H new ATOM 0 HB2 LEU A 69 -13.913 6.742 5.370 1.00 63.04 H new ATOM 0 HB3 LEU A 69 -13.560 7.901 4.104 1.00 63.04 H new ATOM 0 HG LEU A 69 -11.796 7.114 6.432 1.00 52.11 H new ATOM 0 HD11 LEU A 69 -10.242 6.457 4.639 1.00 43.12 H new ATOM 0 HD12 LEU A 69 -11.791 5.589 4.521 1.00 43.12 H new ATOM 0 HD13 LEU A 69 -11.445 6.946 3.422 1.00 43.12 H new ATOM 0 HD21 LEU A 69 -10.157 8.741 5.569 1.00 20.54 H new ATOM 0 HD22 LEU A 69 -11.358 9.319 4.390 1.00 20.54 H new ATOM 0 HD23 LEU A 69 -11.644 9.539 6.132 1.00 20.54 H new ATOM 766 N ARG A 70 -16.082 7.898 7.101 1.00 23.24 N ATOM 767 CA ARG A 70 -17.494 7.577 7.267 1.00 72.12 C ATOM 768 C ARG A 70 -18.286 8.811 7.688 1.00 55.23 C ATOM 769 O ARG A 70 -19.418 9.014 7.248 1.00 53.31 O ATOM 770 CB ARG A 70 -17.669 6.467 8.305 1.00 3.23 C ATOM 771 CG ARG A 70 -19.085 5.920 8.380 1.00 42.20 C ATOM 772 CD ARG A 70 -19.095 4.400 8.392 1.00 62.45 C ATOM 773 NE ARG A 70 -20.237 3.854 7.662 1.00 4.14 N ATOM 774 CZ ARG A 70 -20.447 2.554 7.493 1.00 70.41 C ATOM 775 NH1 ARG A 70 -19.598 1.670 7.998 1.00 24.21 N ATOM 776 NH2 ARG A 70 -21.509 2.135 6.817 1.00 34.32 N ATOM 0 H ARG A 70 -15.491 7.616 7.883 1.00 23.24 H new ATOM 0 HA ARG A 70 -17.877 7.230 6.307 1.00 72.12 H new ATOM 0 HB2 ARG A 70 -16.985 5.651 8.070 1.00 3.23 H new ATOM 0 HB3 ARG A 70 -17.384 6.850 9.285 1.00 3.23 H new ATOM 0 HG2 ARG A 70 -19.574 6.295 9.279 1.00 42.20 H new ATOM 0 HG3 ARG A 70 -19.662 6.282 7.529 1.00 42.20 H new ATOM 0 HD2 ARG A 70 -18.171 4.028 7.950 1.00 62.45 H new ATOM 0 HD3 ARG A 70 -19.121 4.046 9.423 1.00 62.45 H new ATOM 0 HE ARG A 70 -20.910 4.507 7.260 1.00 4.14 H new ATOM 0 HH11 ARG A 70 -18.780 1.988 8.518 1.00 24.21 H new ATOM 0 HH12 ARG A 70 -19.762 0.672 7.866 1.00 24.21 H new ATOM 0 HH21 ARG A 70 -22.165 2.812 6.427 1.00 34.32 H new ATOM 0 HH22 ARG A 70 -21.670 1.136 6.688 1.00 34.32 H new ATOM 790 N ASP A 71 -17.684 9.631 8.542 1.00 53.33 N ATOM 791 CA ASP A 71 -18.333 10.846 9.022 1.00 60.01 C ATOM 792 C ASP A 71 -18.526 11.845 7.885 1.00 72.41 C ATOM 793 O ASP A 71 -19.504 12.593 7.863 1.00 71.35 O ATOM 794 CB ASP A 71 -17.507 11.482 10.141 1.00 14.22 C ATOM 795 CG ASP A 71 -18.317 12.455 10.977 1.00 62.44 C ATOM 796 OD1 ASP A 71 -19.516 12.189 11.200 1.00 72.31 O ATOM 797 OD2 ASP A 71 -17.751 13.482 11.406 1.00 31.13 O ATOM 0 H ASP A 71 -16.748 9.477 8.916 1.00 53.33 H new ATOM 0 HA ASP A 71 -19.313 10.575 9.413 1.00 60.01 H new ATOM 0 HB2 ASP A 71 -17.109 10.698 10.785 1.00 14.22 H new ATOM 0 HB3 ASP A 71 -16.653 12.003 9.708 1.00 14.22 H new ATOM 802 N ILE A 72 -17.588 11.851 6.944 1.00 1.12 N ATOM 803 CA ILE A 72 -17.655 12.758 5.805 1.00 75.31 C ATOM 804 C ILE A 72 -18.657 12.262 4.767 1.00 44.42 C ATOM 805 O ILE A 72 -19.255 13.053 4.039 1.00 12.52 O ATOM 806 CB ILE A 72 -16.279 12.924 5.135 1.00 24.03 C ATOM 807 CG1 ILE A 72 -15.756 11.570 4.650 1.00 55.23 C ATOM 808 CG2 ILE A 72 -15.293 13.562 6.103 1.00 63.04 C ATOM 809 CD1 ILE A 72 -14.485 11.669 3.836 1.00 0.34 C ATOM 0 H ILE A 72 -16.773 11.238 6.948 1.00 1.12 H new ATOM 0 HA ILE A 72 -17.981 13.724 6.190 1.00 75.31 H new ATOM 0 HB ILE A 72 -16.389 13.580 4.272 1.00 24.03 H new ATOM 0 HG12 ILE A 72 -15.576 10.929 5.513 1.00 55.23 H new ATOM 0 HG13 ILE A 72 -16.526 11.086 4.049 1.00 55.23 H new ATOM 0 HG21 ILE A 72 -14.325 13.673 5.615 1.00 63.04 H new ATOM 0 HG22 ILE A 72 -15.662 14.542 6.405 1.00 63.04 H new ATOM 0 HG23 ILE A 72 -15.185 12.928 6.983 1.00 63.04 H new ATOM 0 HD11 ILE A 72 -14.173 10.672 3.526 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -14.665 12.283 2.954 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -13.700 12.123 4.441 1.00 0.34 H new ATOM 821 N GLY A 73 -18.835 10.946 4.705 1.00 1.12 N ATOM 822 CA GLY A 73 -19.766 10.367 3.754 1.00 1.33 C ATOM 823 C GLY A 73 -19.317 9.007 3.258 1.00 11.10 C ATOM 824 O GLY A 73 -20.133 8.101 3.088 1.00 73.00 O ATOM 0 H GLY A 73 -18.351 10.270 5.296 1.00 1.12 H new ATOM 0 HA2 GLY A 73 -20.747 10.275 4.221 1.00 1.33 H new ATOM 0 HA3 GLY A 73 -19.879 11.041 2.905 1.00 1.33 H new ATOM 828 N ILE A 74 -18.017 8.864 3.024 1.00 51.04 N ATOM 829 CA ILE A 74 -17.462 7.605 2.543 1.00 31.22 C ATOM 830 C ILE A 74 -17.692 6.483 3.550 1.00 75.21 C ATOM 831 O ILE A 74 -16.905 6.296 4.477 1.00 30.33 O ATOM 832 CB ILE A 74 -15.953 7.725 2.263 1.00 44.54 C ATOM 833 CG1 ILE A 74 -15.677 8.913 1.338 1.00 61.11 C ATOM 834 CG2 ILE A 74 -15.423 6.437 1.651 1.00 22.03 C ATOM 835 CD1 ILE A 74 -14.204 9.186 1.128 1.00 70.13 C ATOM 0 H ILE A 74 -17.329 9.604 3.160 1.00 51.04 H new ATOM 0 HA ILE A 74 -17.978 7.368 1.613 1.00 31.22 H new ATOM 0 HB ILE A 74 -15.436 7.895 3.207 1.00 44.54 H new ATOM 0 HG12 ILE A 74 -16.145 8.727 0.371 1.00 61.11 H new ATOM 0 HG13 ILE A 74 -16.148 9.804 1.754 1.00 61.11 H new ATOM 0 HG21 ILE A 74 -14.355 6.538 1.459 1.00 22.03 H new ATOM 0 HG22 ILE A 74 -15.591 5.610 2.341 1.00 22.03 H new ATOM 0 HG23 ILE A 74 -15.943 6.239 0.714 1.00 22.03 H new ATOM 0 HD11 ILE A 74 -14.084 10.041 0.462 1.00 70.13 H new ATOM 0 HD12 ILE A 74 -13.734 9.404 2.087 1.00 70.13 H new ATOM 0 HD13 ILE A 74 -13.731 8.310 0.683 1.00 70.13 H new ATOM 847 N SER A 75 -18.777 5.738 3.359 1.00 25.45 N ATOM 848 CA SER A 75 -19.112 4.634 4.252 1.00 13.40 C ATOM 849 C SER A 75 -18.956 3.294 3.541 1.00 74.40 C ATOM 850 O SER A 75 -19.361 2.253 4.059 1.00 20.24 O ATOM 851 CB SER A 75 -20.544 4.787 4.769 1.00 21.25 C ATOM 852 OG SER A 75 -21.394 5.318 3.768 1.00 33.10 O ATOM 0 H SER A 75 -19.438 5.879 2.595 1.00 25.45 H new ATOM 0 HA SER A 75 -18.423 4.659 5.096 1.00 13.40 H new ATOM 0 HB2 SER A 75 -20.922 3.818 5.095 1.00 21.25 H new ATOM 0 HB3 SER A 75 -20.551 5.441 5.641 1.00 21.25 H new ATOM 0 HG SER A 75 -22.303 5.404 4.123 1.00 33.10 H new ATOM 858 N ASP A 76 -18.367 3.327 2.351 1.00 53.52 N ATOM 859 CA ASP A 76 -18.156 2.116 1.567 1.00 32.34 C ATOM 860 C ASP A 76 -16.793 1.502 1.872 1.00 34.05 C ATOM 861 O ASP A 76 -15.835 2.196 2.213 1.00 20.20 O ATOM 862 CB ASP A 76 -18.268 2.423 0.073 1.00 33.23 C ATOM 863 CG ASP A 76 -19.609 2.012 -0.503 1.00 62.33 C ATOM 864 OD1 ASP A 76 -20.604 2.016 0.250 1.00 35.40 O ATOM 865 OD2 ASP A 76 -19.662 1.685 -1.708 1.00 10.22 O ATOM 0 H ASP A 76 -18.027 4.180 1.908 1.00 53.52 H new ATOM 0 HA ASP A 76 -18.928 1.397 1.841 1.00 32.34 H new ATOM 0 HB2 ASP A 76 -18.118 3.491 -0.088 1.00 33.23 H new ATOM 0 HB3 ASP A 76 -17.472 1.905 -0.462 1.00 33.23 H new ATOM 870 N PRO A 77 -16.703 0.169 1.749 1.00 11.41 N ATOM 871 CA PRO A 77 -15.462 -0.567 2.008 1.00 74.34 C ATOM 872 C PRO A 77 -14.398 -0.299 0.949 1.00 3.05 C ATOM 873 O PRO A 77 -13.236 -0.053 1.274 1.00 54.31 O ATOM 874 CB PRO A 77 -15.904 -2.032 1.963 1.00 62.34 C ATOM 875 CG PRO A 77 -17.119 -2.036 1.100 1.00 3.44 C ATOM 876 CD PRO A 77 -17.805 -0.721 1.347 1.00 12.32 C ATOM 0 HA PRO A 77 -15.003 -0.274 2.952 1.00 74.34 H new ATOM 0 HB2 PRO A 77 -15.122 -2.669 1.549 1.00 62.34 H new ATOM 0 HB3 PRO A 77 -16.126 -2.409 2.961 1.00 62.34 H new ATOM 0 HG2 PRO A 77 -16.851 -2.145 0.049 1.00 3.44 H new ATOM 0 HG3 PRO A 77 -17.773 -2.871 1.351 1.00 3.44 H new ATOM 0 HD2 PRO A 77 -18.310 -0.357 0.452 1.00 12.32 H new ATOM 0 HD3 PRO A 77 -18.561 -0.803 2.128 1.00 12.32 H new ATOM 884 N GLN A 78 -14.802 -0.348 -0.316 1.00 22.03 N ATOM 885 CA GLN A 78 -13.881 -0.110 -1.421 1.00 20.20 C ATOM 886 C GLN A 78 -13.523 1.369 -1.523 1.00 31.22 C ATOM 887 O GLN A 78 -12.643 1.754 -2.294 1.00 34.23 O ATOM 888 CB GLN A 78 -14.496 -0.590 -2.737 1.00 23.11 C ATOM 889 CG GLN A 78 -15.866 0.003 -3.020 1.00 52.33 C ATOM 890 CD GLN A 78 -16.027 0.437 -4.464 1.00 11.41 C ATOM 891 OE1 GLN A 78 -15.087 0.937 -5.082 1.00 41.05 O ATOM 892 NE2 GLN A 78 -17.223 0.248 -5.009 1.00 41.45 N ATOM 0 H GLN A 78 -15.760 -0.550 -0.601 1.00 22.03 H new ATOM 0 HA GLN A 78 -12.968 -0.673 -1.228 1.00 20.20 H new ATOM 0 HB2 GLN A 78 -13.823 -0.337 -3.556 1.00 23.11 H new ATOM 0 HB3 GLN A 78 -14.577 -1.677 -2.715 1.00 23.11 H new ATOM 0 HG2 GLN A 78 -16.633 -0.733 -2.778 1.00 52.33 H new ATOM 0 HG3 GLN A 78 -16.029 0.860 -2.367 1.00 52.33 H new ATOM 0 HE21 GLN A 78 -17.974 -0.170 -4.459 1.00 41.45 H new ATOM 0 HE22 GLN A 78 -17.391 0.521 -5.977 1.00 41.45 H new ATOM 901 N HIS A 79 -14.211 2.194 -0.740 1.00 40.31 N ATOM 902 CA HIS A 79 -13.965 3.632 -0.742 1.00 53.12 C ATOM 903 C HIS A 79 -13.201 4.054 0.509 1.00 14.42 C ATOM 904 O HIS A 79 -12.543 5.095 0.525 1.00 71.44 O ATOM 905 CB HIS A 79 -15.287 4.396 -0.830 1.00 4.55 C ATOM 906 CG HIS A 79 -16.017 4.184 -2.120 1.00 33.05 C ATOM 907 ND1 HIS A 79 -17.180 4.851 -2.445 1.00 23.33 N ATOM 908 CD2 HIS A 79 -15.744 3.374 -3.169 1.00 44.31 C ATOM 909 CE1 HIS A 79 -17.590 4.459 -3.638 1.00 34.04 C ATOM 910 NE2 HIS A 79 -16.736 3.564 -4.099 1.00 70.41 N ATOM 0 H HIS A 79 -14.943 1.892 -0.097 1.00 40.31 H new ATOM 0 HA HIS A 79 -13.357 3.871 -1.615 1.00 53.12 H new ATOM 0 HB2 HIS A 79 -15.929 4.090 -0.004 1.00 4.55 H new ATOM 0 HB3 HIS A 79 -15.091 5.461 -0.704 1.00 4.55 H new ATOM 0 HD2 HIS A 79 -14.902 2.703 -3.258 1.00 44.31 H new ATOM 0 HE1 HIS A 79 -18.474 4.811 -4.149 1.00 34.04 H new ATOM 0 HE2 HIS A 79 -16.802 3.090 -5.000 1.00 70.41 H new ATOM 918 N ARG A 80 -13.295 3.241 1.556 1.00 4.22 N ATOM 919 CA ARG A 80 -12.614 3.532 2.812 1.00 30.13 C ATOM 920 C ARG A 80 -11.193 2.975 2.802 1.00 13.34 C ATOM 921 O ARG A 80 -10.251 3.645 3.225 1.00 23.11 O ATOM 922 CB ARG A 80 -13.396 2.943 3.988 1.00 5.54 C ATOM 923 CG ARG A 80 -14.175 3.980 4.781 1.00 32.10 C ATOM 924 CD ARG A 80 -14.556 3.458 6.158 1.00 61.34 C ATOM 925 NE ARG A 80 -15.248 2.174 6.084 1.00 63.42 N ATOM 926 CZ ARG A 80 -15.872 1.615 7.115 1.00 71.04 C ATOM 927 NH1 ARG A 80 -15.892 2.225 8.292 1.00 64.32 N ATOM 928 NH2 ARG A 80 -16.479 0.444 6.969 1.00 51.11 N ATOM 0 H ARG A 80 -13.836 2.376 1.560 1.00 4.22 H new ATOM 0 HA ARG A 80 -12.560 4.615 2.925 1.00 30.13 H new ATOM 0 HB2 ARG A 80 -14.088 2.190 3.612 1.00 5.54 H new ATOM 0 HB3 ARG A 80 -12.702 2.433 4.656 1.00 5.54 H new ATOM 0 HG2 ARG A 80 -13.576 4.884 4.887 1.00 32.10 H new ATOM 0 HG3 ARG A 80 -15.076 4.257 4.234 1.00 32.10 H new ATOM 0 HD2 ARG A 80 -13.658 3.351 6.767 1.00 61.34 H new ATOM 0 HD3 ARG A 80 -15.195 4.186 6.658 1.00 61.34 H new ATOM 0 HE ARG A 80 -15.252 1.679 5.192 1.00 63.42 H new ATOM 0 HH11 ARG A 80 -15.428 3.126 8.408 1.00 64.32 H new ATOM 0 HH12 ARG A 80 -16.372 1.794 9.082 1.00 64.32 H new ATOM 0 HH21 ARG A 80 -16.467 -0.028 6.065 1.00 51.11 H new ATOM 0 HH22 ARG A 80 -16.958 0.016 7.761 1.00 51.11 H new ATOM 942 N ARG A 81 -11.048 1.746 2.318 1.00 52.33 N ATOM 943 CA ARG A 81 -9.743 1.099 2.254 1.00 13.14 C ATOM 944 C ARG A 81 -8.868 1.744 1.183 1.00 31.35 C ATOM 945 O ARG A 81 -7.643 1.772 1.301 1.00 21.33 O ATOM 946 CB ARG A 81 -9.905 -0.394 1.966 1.00 64.45 C ATOM 947 CG ARG A 81 -9.465 -1.288 3.114 1.00 51.20 C ATOM 948 CD ARG A 81 -7.958 -1.490 3.117 1.00 20.30 C ATOM 949 NE ARG A 81 -7.555 -2.586 3.995 1.00 44.34 N ATOM 950 CZ ARG A 81 -6.292 -2.842 4.317 1.00 62.31 C ATOM 951 NH1 ARG A 81 -5.315 -2.085 3.837 1.00 63.52 N ATOM 952 NH2 ARG A 81 -6.004 -3.857 5.122 1.00 72.44 N ATOM 0 H ARG A 81 -11.818 1.178 1.964 1.00 52.33 H new ATOM 0 HA ARG A 81 -9.255 1.225 3.220 1.00 13.14 H new ATOM 0 HB2 ARG A 81 -10.951 -0.600 1.737 1.00 64.45 H new ATOM 0 HB3 ARG A 81 -9.328 -0.648 1.077 1.00 64.45 H new ATOM 0 HG2 ARG A 81 -9.776 -0.846 4.061 1.00 51.20 H new ATOM 0 HG3 ARG A 81 -9.963 -2.255 3.035 1.00 51.20 H new ATOM 0 HD2 ARG A 81 -7.618 -1.695 2.102 1.00 20.30 H new ATOM 0 HD3 ARG A 81 -7.469 -0.570 3.438 1.00 20.30 H new ATOM 0 HE ARG A 81 -8.283 -3.187 4.382 1.00 44.34 H new ATOM 0 HH11 ARG A 81 -5.532 -1.303 3.219 1.00 63.52 H new ATOM 0 HH12 ARG A 81 -4.346 -2.284 4.086 1.00 63.52 H new ATOM 0 HH21 ARG A 81 -6.753 -4.441 5.494 1.00 72.44 H new ATOM 0 HH22 ARG A 81 -5.034 -4.053 5.369 1.00 72.44 H new ATOM 966 N LYS A 82 -9.505 2.260 0.138 1.00 13.53 N ATOM 967 CA LYS A 82 -8.787 2.906 -0.954 1.00 64.41 C ATOM 968 C LYS A 82 -8.262 4.273 -0.528 1.00 20.04 C ATOM 969 O LYS A 82 -7.095 4.599 -0.751 1.00 33.00 O ATOM 970 CB LYS A 82 -9.699 3.055 -2.174 1.00 4.21 C ATOM 971 CG LYS A 82 -8.964 2.950 -3.499 1.00 41.51 C ATOM 972 CD LYS A 82 -8.173 4.212 -3.799 1.00 45.43 C ATOM 973 CE LYS A 82 -6.674 3.964 -3.717 1.00 33.41 C ATOM 974 NZ LYS A 82 -6.226 2.943 -4.705 1.00 53.50 N ATOM 0 H LYS A 82 -10.518 2.243 0.024 1.00 13.53 H new ATOM 0 HA LYS A 82 -7.937 2.277 -1.218 1.00 64.41 H new ATOM 0 HB2 LYS A 82 -10.472 2.288 -2.135 1.00 4.21 H new ATOM 0 HB3 LYS A 82 -10.204 4.019 -2.124 1.00 4.21 H new ATOM 0 HG2 LYS A 82 -8.290 2.094 -3.475 1.00 41.51 H new ATOM 0 HG3 LYS A 82 -9.680 2.769 -4.300 1.00 41.51 H new ATOM 0 HD2 LYS A 82 -8.429 4.575 -4.795 1.00 45.43 H new ATOM 0 HD3 LYS A 82 -8.452 4.994 -3.093 1.00 45.43 H new ATOM 0 HE2 LYS A 82 -6.141 4.898 -3.893 1.00 33.41 H new ATOM 0 HE3 LYS A 82 -6.415 3.634 -2.711 1.00 33.41 H new ATOM 0 HZ1 LYS A 82 -5.241 3.133 -4.978 1.00 53.50 H new ATOM 0 HZ2 LYS A 82 -6.291 1.996 -4.280 1.00 53.50 H new ATOM 0 HZ3 LYS A 82 -6.833 2.986 -5.548 1.00 53.50 H new ATOM 988 N LEU A 83 -9.130 5.069 0.088 1.00 25.51 N ATOM 989 CA LEU A 83 -8.753 6.401 0.548 1.00 70.13 C ATOM 990 C LEU A 83 -7.699 6.320 1.648 1.00 75.12 C ATOM 991 O LEU A 83 -6.939 7.265 1.865 1.00 34.51 O ATOM 992 CB LEU A 83 -9.984 7.152 1.059 1.00 44.33 C ATOM 993 CG LEU A 83 -10.121 8.605 0.600 1.00 35.54 C ATOM 994 CD1 LEU A 83 -8.993 9.453 1.167 1.00 35.52 C ATOM 995 CD2 LEU A 83 -10.140 8.685 -0.919 1.00 61.21 C ATOM 0 H LEU A 83 -10.099 4.815 0.280 1.00 25.51 H new ATOM 0 HA LEU A 83 -8.328 6.944 -0.296 1.00 70.13 H new ATOM 0 HB2 LEU A 83 -10.874 6.607 0.745 1.00 44.33 H new ATOM 0 HB3 LEU A 83 -9.969 7.136 2.149 1.00 44.33 H new ATOM 0 HG LEU A 83 -11.066 8.997 0.976 1.00 35.54 H new ATOM 0 HD11 LEU A 83 -9.107 10.483 0.830 1.00 35.52 H new ATOM 0 HD12 LEU A 83 -9.027 9.422 2.256 1.00 35.52 H new ATOM 0 HD13 LEU A 83 -8.036 9.062 0.822 1.00 35.52 H new ATOM 0 HD21 LEU A 83 -10.238 9.726 -1.227 1.00 61.21 H new ATOM 0 HD22 LEU A 83 -9.212 8.275 -1.317 1.00 61.21 H new ATOM 0 HD23 LEU A 83 -10.984 8.112 -1.303 1.00 61.21 H new ATOM 1007 N LEU A 84 -7.658 5.185 2.338 1.00 52.43 N ATOM 1008 CA LEU A 84 -6.696 4.979 3.414 1.00 3.44 C ATOM 1009 C LEU A 84 -5.346 4.534 2.861 1.00 72.44 C ATOM 1010 O LEU A 84 -4.304 4.783 3.466 1.00 40.35 O ATOM 1011 CB LEU A 84 -7.223 3.939 4.404 1.00 62.31 C ATOM 1012 CG LEU A 84 -7.646 4.469 5.774 1.00 2.22 C ATOM 1013 CD1 LEU A 84 -8.476 5.735 5.624 1.00 61.53 C ATOM 1014 CD2 LEU A 84 -8.422 3.408 6.541 1.00 42.04 C ATOM 0 H LEU A 84 -8.280 4.394 2.171 1.00 52.43 H new ATOM 0 HA LEU A 84 -6.560 5.928 3.932 1.00 3.44 H new ATOM 0 HB2 LEU A 84 -8.078 3.437 3.951 1.00 62.31 H new ATOM 0 HB3 LEU A 84 -6.451 3.184 4.552 1.00 62.31 H new ATOM 0 HG LEU A 84 -6.747 4.713 6.340 1.00 2.22 H new ATOM 0 HD11 LEU A 84 -8.768 6.098 6.610 1.00 61.53 H new ATOM 0 HD12 LEU A 84 -7.887 6.499 5.116 1.00 61.53 H new ATOM 0 HD13 LEU A 84 -9.369 5.517 5.038 1.00 61.53 H new ATOM 0 HD21 LEU A 84 -8.715 3.803 7.514 1.00 42.04 H new ATOM 0 HD22 LEU A 84 -9.314 3.132 5.978 1.00 42.04 H new ATOM 0 HD23 LEU A 84 -7.794 2.528 6.681 1.00 42.04 H new ATOM 1026 N GLN A 85 -5.374 3.875 1.707 1.00 74.24 N ATOM 1027 CA GLN A 85 -4.153 3.396 1.071 1.00 44.01 C ATOM 1028 C GLN A 85 -3.449 4.525 0.324 1.00 32.52 C ATOM 1029 O GLN A 85 -2.231 4.677 0.415 1.00 55.32 O ATOM 1030 CB GLN A 85 -4.469 2.251 0.108 1.00 61.43 C ATOM 1031 CG GLN A 85 -3.296 1.313 -0.128 1.00 71.24 C ATOM 1032 CD GLN A 85 -3.424 0.013 0.642 1.00 43.33 C ATOM 1033 OE1 GLN A 85 -2.728 -0.204 1.634 1.00 34.44 O ATOM 1034 NE2 GLN A 85 -4.316 -0.859 0.187 1.00 23.34 N ATOM 0 H GLN A 85 -6.229 3.661 1.194 1.00 74.24 H new ATOM 0 HA GLN A 85 -3.486 3.030 1.852 1.00 44.01 H new ATOM 0 HB2 GLN A 85 -5.308 1.678 0.501 1.00 61.43 H new ATOM 0 HB3 GLN A 85 -4.788 2.668 -0.847 1.00 61.43 H new ATOM 0 HG2 GLN A 85 -3.219 1.094 -1.193 1.00 71.24 H new ATOM 0 HG3 GLN A 85 -2.372 1.813 0.162 1.00 71.24 H new ATOM 0 HE21 GLN A 85 -4.871 -0.637 -0.639 1.00 23.34 H new ATOM 0 HE22 GLN A 85 -4.446 -1.751 0.664 1.00 23.34 H new ATOM 1043 N ALA A 86 -4.224 5.312 -0.414 1.00 13.42 N ATOM 1044 CA ALA A 86 -3.676 6.428 -1.175 1.00 23.11 C ATOM 1045 C ALA A 86 -3.283 7.579 -0.255 1.00 41.35 C ATOM 1046 O ALA A 86 -2.498 8.448 -0.634 1.00 54.52 O ATOM 1047 CB ALA A 86 -4.679 6.900 -2.217 1.00 11.45 C ATOM 0 H ALA A 86 -5.234 5.198 -0.501 1.00 13.42 H new ATOM 0 HA ALA A 86 -2.777 6.082 -1.684 1.00 23.11 H new ATOM 0 HB1 ALA A 86 -4.256 7.734 -2.778 1.00 11.45 H new ATOM 0 HB2 ALA A 86 -4.906 6.082 -2.900 1.00 11.45 H new ATOM 0 HB3 ALA A 86 -5.594 7.223 -1.721 1.00 11.45 H new ATOM 1053 N ALA A 87 -3.834 7.579 0.954 1.00 50.32 N ATOM 1054 CA ALA A 87 -3.540 8.623 1.927 1.00 1.44 C ATOM 1055 C ALA A 87 -2.249 8.323 2.682 1.00 72.32 C ATOM 1056 O ALA A 87 -1.398 9.197 2.847 1.00 20.43 O ATOM 1057 CB ALA A 87 -4.699 8.779 2.901 1.00 23.42 C ATOM 0 H ALA A 87 -4.487 6.867 1.283 1.00 50.32 H new ATOM 0 HA ALA A 87 -3.405 9.560 1.387 1.00 1.44 H new ATOM 0 HB1 ALA A 87 -4.465 9.562 3.622 1.00 23.42 H new ATOM 0 HB2 ALA A 87 -5.602 9.048 2.352 1.00 23.42 H new ATOM 0 HB3 ALA A 87 -4.861 7.838 3.427 1.00 23.42 H new ATOM 1063 N ARG A 88 -2.111 7.082 3.138 1.00 40.04 N ATOM 1064 CA ARG A 88 -0.924 6.667 3.876 1.00 15.24 C ATOM 1065 C ARG A 88 0.258 6.461 2.934 1.00 1.23 C ATOM 1066 O ARG A 88 1.414 6.495 3.356 1.00 31.43 O ATOM 1067 CB ARG A 88 -1.204 5.378 4.650 1.00 34.33 C ATOM 1068 CG ARG A 88 -1.414 5.595 6.140 1.00 20.20 C ATOM 1069 CD ARG A 88 -2.655 4.872 6.639 1.00 33.11 C ATOM 1070 NE ARG A 88 -2.335 3.568 7.214 1.00 14.11 N ATOM 1071 CZ ARG A 88 -1.798 3.408 8.418 1.00 23.21 C ATOM 1072 NH1 ARG A 88 -1.522 4.464 9.171 1.00 42.15 N ATOM 1073 NH2 ARG A 88 -1.535 2.189 8.872 1.00 35.20 N ATOM 0 H ARG A 88 -2.806 6.347 3.009 1.00 40.04 H new ATOM 0 HA ARG A 88 -0.670 7.458 4.581 1.00 15.24 H new ATOM 0 HB2 ARG A 88 -2.090 4.899 4.233 1.00 34.33 H new ATOM 0 HB3 ARG A 88 -0.371 4.689 4.506 1.00 34.33 H new ATOM 0 HG2 ARG A 88 -0.540 5.240 6.687 1.00 20.20 H new ATOM 0 HG3 ARG A 88 -1.506 6.662 6.344 1.00 20.20 H new ATOM 0 HD2 ARG A 88 -3.155 5.486 7.388 1.00 33.11 H new ATOM 0 HD3 ARG A 88 -3.355 4.742 5.814 1.00 33.11 H new ATOM 0 HE ARG A 88 -2.535 2.735 6.661 1.00 14.11 H new ATOM 0 HH11 ARG A 88 -1.722 5.403 8.826 1.00 42.15 H new ATOM 0 HH12 ARG A 88 -1.110 4.338 10.095 1.00 42.15 H new ATOM 0 HH21 ARG A 88 -1.745 1.374 8.296 1.00 35.20 H new ATOM 0 HH22 ARG A 88 -1.123 2.067 9.797 1.00 35.20 H new ATOM 1087 N SER A 89 -0.040 6.248 1.657 1.00 60.43 N ATOM 1088 CA SER A 89 0.998 6.032 0.655 1.00 31.34 C ATOM 1089 C SER A 89 1.731 7.333 0.344 1.00 64.31 C ATOM 1090 O SER A 89 2.745 7.336 -0.356 1.00 22.54 O ATOM 1091 CB SER A 89 0.389 5.457 -0.625 1.00 41.01 C ATOM 1092 OG SER A 89 0.254 4.049 -0.538 1.00 40.14 O ATOM 0 H SER A 89 -0.992 6.220 1.291 1.00 60.43 H new ATOM 0 HA SER A 89 1.716 5.318 1.059 1.00 31.34 H new ATOM 0 HB2 SER A 89 -0.587 5.909 -0.802 1.00 41.01 H new ATOM 0 HB3 SER A 89 1.018 5.713 -1.478 1.00 41.01 H new ATOM 0 HG SER A 89 -0.633 3.827 -0.185 1.00 40.14 H new