USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 ASN : amide:sc= -0.023 K(o=-3.1,f=-3.7) USER MOD Set 1.2: A 33 ASN : amide:sc= -3.03! C(o=-3.1!,f=-3.6!) USER MOD Single : A 9 ASN :FLIP amide:sc= -2.31! C(o=-6.3!,f=-2.3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 93:sc= -2.41! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0613 USER MOD Single : A 42 ASN : amide:sc= -0.245 X(o=-0.25,f=-0.094) USER MOD Single : A 45 LYS NZ :NH3+ -159:sc= -5.13! (180deg=-7.46!) USER MOD Single : A 46 ASN : amide:sc= -0.0391 X(o=-0.039,f=-0.2) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS :FLIP no HE2:sc= -10.6! C(o=-12!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 0.968 9.465 4.775 1.00 0.00 N ATOM 150 CA ASN A 9 0.108 9.471 5.996 1.00 0.00 C ATOM 151 C ASN A 9 -0.662 8.146 6.111 1.00 0.00 C ATOM 152 O ASN A 9 -0.658 7.509 7.146 1.00 0.00 O ATOM 153 CB ASN A 9 -0.883 10.641 5.917 1.00 0.00 C ATOM 154 CG ASN A 9 -1.972 10.321 4.891 1.00 0.00 C ATOM 155 OD1 ASN A 9 -1.682 10.375 3.620 1.00 0.00 O flip ATOM 156 ND2 ASN A 9 -3.094 10.025 5.249 1.00 0.00 N flip ATOM 0 HA ASN A 9 0.740 9.586 6.876 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.331 10.818 6.895 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.361 11.555 5.635 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.318 9.984 6.243 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.813 9.818 4.555 1.00 0.00 H new ATOM 163 N ALA A 10 -1.328 7.724 5.064 1.00 0.00 N ATOM 164 CA ALA A 10 -2.099 6.449 5.128 1.00 0.00 C ATOM 165 C ALA A 10 -1.161 5.256 4.928 1.00 0.00 C ATOM 166 O ALA A 10 -1.392 4.189 5.453 1.00 0.00 O ATOM 167 CB ALA A 10 -3.160 6.443 4.026 1.00 0.00 C ATOM 0 H ALA A 10 -1.369 8.210 4.168 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.576 6.371 6.105 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.725 5.512 4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.837 7.286 4.168 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.675 6.527 3.053 1.00 0.00 H new ATOM 173 N LYS A 11 -0.121 5.427 4.158 1.00 0.00 N ATOM 174 CA LYS A 11 0.833 4.304 3.897 1.00 0.00 C ATOM 175 C LYS A 11 0.965 3.380 5.115 1.00 0.00 C ATOM 176 O LYS A 11 0.783 2.186 5.018 1.00 0.00 O ATOM 177 CB LYS A 11 2.211 4.882 3.575 1.00 0.00 C ATOM 178 CG LYS A 11 2.602 4.521 2.141 1.00 0.00 C ATOM 179 CD LYS A 11 3.952 3.800 2.146 1.00 0.00 C ATOM 180 CE LYS A 11 5.084 4.830 2.147 1.00 0.00 C ATOM 181 NZ LYS A 11 6.396 4.128 2.241 1.00 0.00 N ATOM 0 H LYS A 11 0.113 6.304 3.693 1.00 0.00 H new ATOM 0 HA LYS A 11 0.446 3.722 3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.199 5.965 3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.952 4.491 4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.839 3.884 1.694 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.661 5.422 1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.030 3.158 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.034 3.155 1.271 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.045 5.430 1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.965 5.515 2.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.165 4.828 2.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.431 3.574 3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.508 3.491 1.426 1.00 0.00 H new ATOM 195 N GLU A 12 1.315 3.913 6.252 1.00 0.00 N ATOM 196 CA GLU A 12 1.501 3.043 7.454 1.00 0.00 C ATOM 197 C GLU A 12 0.165 2.579 8.034 1.00 0.00 C ATOM 198 O GLU A 12 -0.027 1.411 8.284 1.00 0.00 O ATOM 199 CB GLU A 12 2.274 3.818 8.523 1.00 0.00 C ATOM 200 CG GLU A 12 2.375 2.974 9.794 1.00 0.00 C ATOM 201 CD GLU A 12 2.826 3.858 10.959 1.00 0.00 C ATOM 202 OE1 GLU A 12 2.044 4.697 11.377 1.00 0.00 O ATOM 203 OE2 GLU A 12 3.944 3.682 11.414 1.00 0.00 O ATOM 0 H GLU A 12 1.480 4.908 6.404 1.00 0.00 H new ATOM 0 HA GLU A 12 2.057 2.158 7.145 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.271 4.065 8.158 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.771 4.760 8.739 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.410 2.521 10.020 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.083 2.159 9.647 1.00 0.00 H new ATOM 210 N ASP A 13 -0.751 3.466 8.280 1.00 0.00 N ATOM 211 CA ASP A 13 -2.047 3.026 8.871 1.00 0.00 C ATOM 212 C ASP A 13 -2.591 1.816 8.107 1.00 0.00 C ATOM 213 O ASP A 13 -2.848 0.774 8.678 1.00 0.00 O ATOM 214 CB ASP A 13 -3.058 4.174 8.807 1.00 0.00 C ATOM 215 CG ASP A 13 -3.527 4.523 10.222 1.00 0.00 C ATOM 216 OD1 ASP A 13 -4.376 3.812 10.735 1.00 0.00 O ATOM 217 OD2 ASP A 13 -3.030 5.495 10.768 1.00 0.00 O ATOM 0 H ASP A 13 -0.665 4.467 8.101 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.885 2.743 9.911 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.604 5.047 8.338 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.910 3.888 8.190 1.00 0.00 H new ATOM 222 N ALA A 14 -2.780 1.946 6.825 1.00 0.00 N ATOM 223 CA ALA A 14 -3.321 0.810 6.026 1.00 0.00 C ATOM 224 C ALA A 14 -2.287 -0.317 5.921 1.00 0.00 C ATOM 225 O ALA A 14 -2.547 -1.437 6.312 1.00 0.00 O ATOM 226 CB ALA A 14 -3.677 1.307 4.625 1.00 0.00 C ATOM 0 H ALA A 14 -2.583 2.793 6.293 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.210 0.421 6.522 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.073 0.480 4.035 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.428 2.094 4.698 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.784 1.702 4.141 1.00 0.00 H new ATOM 232 N ILE A 15 -1.121 -0.040 5.391 1.00 0.00 N ATOM 233 CA ILE A 15 -0.090 -1.113 5.259 1.00 0.00 C ATOM 234 C ILE A 15 -0.066 -1.962 6.533 1.00 0.00 C ATOM 235 O ILE A 15 0.240 -3.136 6.502 1.00 0.00 O ATOM 236 CB ILE A 15 1.287 -0.480 5.066 1.00 0.00 C ATOM 237 CG1 ILE A 15 1.384 0.120 3.662 1.00 0.00 C ATOM 238 CG2 ILE A 15 2.366 -1.550 5.234 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.594 1.053 3.586 1.00 0.00 C ATOM 0 H ILE A 15 -0.840 0.878 5.046 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.335 -1.738 4.400 1.00 0.00 H new ATOM 0 HB ILE A 15 1.431 0.306 5.808 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.477 -0.674 2.922 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.473 0.670 3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.349 -1.100 5.097 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.300 -1.979 6.234 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.219 -2.335 4.492 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.662 1.480 2.585 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.482 1.855 4.316 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.502 0.490 3.803 1.00 0.00 H new ATOM 251 N ALA A 16 -0.376 -1.370 7.652 1.00 0.00 N ATOM 252 CA ALA A 16 -0.365 -2.136 8.932 1.00 0.00 C ATOM 253 C ALA A 16 -1.505 -3.155 8.925 1.00 0.00 C ATOM 254 O ALA A 16 -1.305 -4.329 9.169 1.00 0.00 O ATOM 255 CB ALA A 16 -0.551 -1.171 10.105 1.00 0.00 C ATOM 0 H ALA A 16 -0.637 -0.388 7.737 1.00 0.00 H new ATOM 0 HA ALA A 16 0.587 -2.656 9.037 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.543 -1.730 11.041 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.261 -0.444 10.110 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.503 -0.651 10.001 1.00 0.00 H new ATOM 261 N GLU A 17 -2.697 -2.715 8.639 1.00 0.00 N ATOM 262 CA GLU A 17 -3.853 -3.648 8.605 1.00 0.00 C ATOM 263 C GLU A 17 -3.724 -4.574 7.392 1.00 0.00 C ATOM 264 O GLU A 17 -4.506 -5.485 7.204 1.00 0.00 O ATOM 265 CB GLU A 17 -5.138 -2.827 8.492 1.00 0.00 C ATOM 266 CG GLU A 17 -6.296 -3.736 8.080 1.00 0.00 C ATOM 267 CD GLU A 17 -7.622 -3.102 8.503 1.00 0.00 C ATOM 268 OE1 GLU A 17 -7.680 -1.884 8.567 1.00 0.00 O ATOM 269 OE2 GLU A 17 -8.557 -3.843 8.756 1.00 0.00 O ATOM 0 H GLU A 17 -2.920 -1.743 8.426 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.876 -4.251 9.513 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.360 -2.349 9.446 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.009 -2.031 7.759 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.283 -3.891 7.001 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.185 -4.716 8.544 1.00 0.00 H new ATOM 276 N LEU A 18 -2.744 -4.338 6.564 1.00 0.00 N ATOM 277 CA LEU A 18 -2.554 -5.185 5.355 1.00 0.00 C ATOM 278 C LEU A 18 -1.567 -6.311 5.663 1.00 0.00 C ATOM 279 O LEU A 18 -1.733 -7.435 5.230 1.00 0.00 O ATOM 280 CB LEU A 18 -1.988 -4.307 4.241 1.00 0.00 C ATOM 281 CG LEU A 18 -2.263 -4.936 2.878 1.00 0.00 C ATOM 282 CD1 LEU A 18 -1.462 -6.231 2.738 1.00 0.00 C ATOM 283 CD2 LEU A 18 -3.756 -5.244 2.749 1.00 0.00 C ATOM 0 H LEU A 18 -2.062 -3.588 6.675 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.505 -5.621 5.051 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.436 -3.315 4.288 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.914 -4.179 4.380 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.966 -4.240 2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.660 -6.678 1.764 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.398 -6.012 2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.756 -6.927 3.523 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.952 -5.693 1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.054 -5.938 3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.328 -4.321 2.844 1.00 0.00 H new ATOM 295 N LYS A 19 -0.533 -6.015 6.401 1.00 0.00 N ATOM 296 CA LYS A 19 0.475 -7.058 6.731 1.00 0.00 C ATOM 297 C LYS A 19 -0.151 -8.109 7.651 1.00 0.00 C ATOM 298 O LYS A 19 0.302 -9.233 7.720 1.00 0.00 O ATOM 299 CB LYS A 19 1.665 -6.400 7.430 1.00 0.00 C ATOM 300 CG LYS A 19 2.682 -7.470 7.832 1.00 0.00 C ATOM 301 CD LYS A 19 3.580 -7.798 6.638 1.00 0.00 C ATOM 302 CE LYS A 19 4.317 -6.534 6.193 1.00 0.00 C ATOM 303 NZ LYS A 19 5.784 -6.729 6.363 1.00 0.00 N ATOM 0 H LYS A 19 -0.343 -5.092 6.791 1.00 0.00 H new ATOM 0 HA LYS A 19 0.812 -7.545 5.816 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.132 -5.672 6.767 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.326 -5.857 8.312 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.286 -7.117 8.668 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.166 -8.369 8.169 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.297 -8.573 6.910 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.982 -8.191 5.816 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.087 -6.314 5.151 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.982 -5.679 6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.286 -5.870 6.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.995 -6.919 7.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.097 -7.534 5.784 1.00 0.00 H new ATOM 317 N LYS A 20 -1.191 -7.756 8.356 1.00 0.00 N ATOM 318 CA LYS A 20 -1.841 -8.743 9.263 1.00 0.00 C ATOM 319 C LYS A 20 -3.015 -9.402 8.538 1.00 0.00 C ATOM 320 O LYS A 20 -3.397 -10.515 8.839 1.00 0.00 O ATOM 321 CB LYS A 20 -2.350 -8.032 10.519 1.00 0.00 C ATOM 322 CG LYS A 20 -2.141 -8.936 11.736 1.00 0.00 C ATOM 323 CD LYS A 20 -1.122 -8.296 12.680 1.00 0.00 C ATOM 324 CE LYS A 20 -1.800 -7.949 14.007 1.00 0.00 C ATOM 325 NZ LYS A 20 -1.712 -6.479 14.241 1.00 0.00 N ATOM 0 H LYS A 20 -1.617 -6.830 8.343 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.115 -9.504 9.550 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.820 -7.090 10.657 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.407 -7.790 10.410 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.087 -9.089 12.255 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.790 -9.917 11.417 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.291 -8.980 12.852 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.706 -7.397 12.226 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.844 -8.263 13.987 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.320 -8.487 14.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.173 -6.243 15.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.713 -6.192 14.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.189 -5.975 13.466 1.00 0.00 H new ATOM 339 N ALA A 21 -3.588 -8.725 7.581 1.00 0.00 N ATOM 340 CA ALA A 21 -4.735 -9.316 6.836 1.00 0.00 C ATOM 341 C ALA A 21 -4.343 -10.702 6.321 1.00 0.00 C ATOM 342 O ALA A 21 -5.141 -11.617 6.308 1.00 0.00 O ATOM 343 CB ALA A 21 -5.097 -8.416 5.652 1.00 0.00 C ATOM 0 H ALA A 21 -3.312 -7.789 7.283 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.595 -9.402 7.500 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.936 -8.850 5.108 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.374 -7.427 6.018 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.239 -8.329 4.985 1.00 0.00 H new ATOM 349 N GLY A 22 -3.116 -10.866 5.905 1.00 0.00 N ATOM 350 CA GLY A 22 -2.673 -12.197 5.401 1.00 0.00 C ATOM 351 C GLY A 22 -1.974 -12.049 4.045 1.00 0.00 C ATOM 352 O GLY A 22 -1.711 -13.023 3.369 1.00 0.00 O ATOM 0 H GLY A 22 -2.403 -10.137 5.892 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.994 -12.657 6.119 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.532 -12.861 5.304 1.00 0.00 H new ATOM 356 N ILE A 23 -1.665 -10.847 3.639 1.00 0.00 N ATOM 357 CA ILE A 23 -0.980 -10.670 2.325 1.00 0.00 C ATOM 358 C ILE A 23 0.285 -9.835 2.512 1.00 0.00 C ATOM 359 O ILE A 23 0.397 -9.050 3.433 1.00 0.00 O ATOM 360 CB ILE A 23 -1.896 -9.962 1.317 1.00 0.00 C ATOM 361 CG1 ILE A 23 -3.292 -9.745 1.913 1.00 0.00 C ATOM 362 CG2 ILE A 23 -2.013 -10.822 0.059 1.00 0.00 C ATOM 363 CD1 ILE A 23 -4.017 -8.653 1.122 1.00 0.00 C ATOM 0 H ILE A 23 -1.855 -9.987 4.154 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.727 -11.658 1.940 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.466 -8.991 1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.862 -10.673 1.880 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.212 -9.458 2.961 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.662 -10.326 -0.662 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.025 -10.962 -0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.435 -11.792 0.320 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.010 -8.497 1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.449 -7.725 1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.109 -8.959 0.080 1.00 0.00 H new ATOM 375 N THR A 24 1.240 -9.997 1.637 1.00 0.00 N ATOM 376 CA THR A 24 2.501 -9.213 1.748 1.00 0.00 C ATOM 377 C THR A 24 2.949 -8.790 0.350 1.00 0.00 C ATOM 378 O THR A 24 4.098 -8.462 0.127 1.00 0.00 O ATOM 379 CB THR A 24 3.587 -10.078 2.391 1.00 0.00 C ATOM 380 OG1 THR A 24 3.611 -11.350 1.760 1.00 0.00 O ATOM 381 CG2 THR A 24 3.287 -10.251 3.879 1.00 0.00 C ATOM 0 H THR A 24 1.200 -10.641 0.847 1.00 0.00 H new ATOM 0 HA THR A 24 2.332 -8.330 2.365 1.00 0.00 H new ATOM 0 HB THR A 24 4.557 -9.594 2.272 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.307 -11.905 2.169 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.061 -10.867 4.337 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.268 -9.274 4.362 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.318 -10.735 4.001 1.00 0.00 H new ATOM 389 N SER A 25 2.050 -8.800 -0.595 1.00 0.00 N ATOM 390 CA SER A 25 2.421 -8.404 -1.981 1.00 0.00 C ATOM 391 C SER A 25 2.985 -6.982 -1.978 1.00 0.00 C ATOM 392 O SER A 25 2.351 -6.051 -1.520 1.00 0.00 O ATOM 393 CB SER A 25 1.183 -8.461 -2.876 1.00 0.00 C ATOM 394 OG SER A 25 1.590 -8.621 -4.228 1.00 0.00 O ATOM 0 H SER A 25 1.074 -9.066 -0.466 1.00 0.00 H new ATOM 0 HA SER A 25 3.177 -9.090 -2.362 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.541 -9.290 -2.577 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.598 -7.548 -2.766 1.00 0.00 H new ATOM 0 HG SER A 25 0.799 -8.660 -4.805 1.00 0.00 H new ATOM 400 N ASP A 26 4.174 -6.806 -2.487 1.00 0.00 N ATOM 401 CA ASP A 26 4.780 -5.445 -2.520 1.00 0.00 C ATOM 402 C ASP A 26 4.202 -4.659 -3.701 1.00 0.00 C ATOM 403 O ASP A 26 4.525 -3.507 -3.908 1.00 0.00 O ATOM 404 CB ASP A 26 6.297 -5.568 -2.683 1.00 0.00 C ATOM 405 CG ASP A 26 6.621 -6.121 -4.072 1.00 0.00 C ATOM 406 OD1 ASP A 26 5.994 -7.093 -4.461 1.00 0.00 O ATOM 407 OD2 ASP A 26 7.490 -5.565 -4.722 1.00 0.00 O ATOM 0 H ASP A 26 4.753 -7.547 -2.882 1.00 0.00 H new ATOM 0 HA ASP A 26 4.555 -4.923 -1.590 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.767 -4.594 -2.550 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.703 -6.226 -1.915 1.00 0.00 H new ATOM 412 N PHE A 27 3.350 -5.275 -4.474 1.00 0.00 N ATOM 413 CA PHE A 27 2.750 -4.568 -5.641 1.00 0.00 C ATOM 414 C PHE A 27 1.713 -3.556 -5.141 1.00 0.00 C ATOM 415 O PHE A 27 1.533 -2.501 -5.718 1.00 0.00 O ATOM 416 CB PHE A 27 2.085 -5.603 -6.562 1.00 0.00 C ATOM 417 CG PHE A 27 1.020 -4.953 -7.418 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.347 -3.880 -8.256 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.295 -5.432 -7.381 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.360 -3.288 -9.053 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.282 -4.839 -8.176 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.954 -3.769 -9.014 1.00 0.00 C ATOM 0 H PHE A 27 3.043 -6.239 -4.347 1.00 0.00 H new ATOM 0 HA PHE A 27 3.521 -4.036 -6.198 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.838 -6.066 -7.200 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.641 -6.398 -5.963 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.361 -3.509 -8.288 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.548 -6.261 -6.737 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.613 -2.460 -9.698 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.297 -5.208 -8.142 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.714 -3.314 -9.631 1.00 0.00 H new ATOM 432 N TYR A 28 1.034 -3.869 -4.074 1.00 0.00 N ATOM 433 CA TYR A 28 0.012 -2.925 -3.539 1.00 0.00 C ATOM 434 C TYR A 28 0.704 -1.839 -2.720 1.00 0.00 C ATOM 435 O TYR A 28 0.402 -0.671 -2.843 1.00 0.00 O ATOM 436 CB TYR A 28 -0.968 -3.688 -2.648 1.00 0.00 C ATOM 437 CG TYR A 28 -1.735 -4.685 -3.483 1.00 0.00 C ATOM 438 CD1 TYR A 28 -2.167 -4.333 -4.765 1.00 0.00 C ATOM 439 CD2 TYR A 28 -2.017 -5.958 -2.972 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.882 -5.250 -5.540 1.00 0.00 C ATOM 441 CE2 TYR A 28 -2.734 -6.880 -3.746 1.00 0.00 C ATOM 442 CZ TYR A 28 -3.167 -6.524 -5.032 1.00 0.00 C ATOM 443 OH TYR A 28 -3.873 -7.425 -5.799 1.00 0.00 O ATOM 0 H TYR A 28 1.142 -4.737 -3.549 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.530 -2.467 -4.367 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.428 -4.202 -1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.657 -2.993 -2.168 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.948 -3.351 -5.157 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.682 -6.229 -1.982 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.215 -4.977 -6.530 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.953 -7.862 -3.354 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.247 -7.989 -6.300 1.00 0.00 H new ATOM 453 N PHE A 29 1.629 -2.215 -1.882 1.00 0.00 N ATOM 454 CA PHE A 29 2.342 -1.204 -1.050 1.00 0.00 C ATOM 455 C PHE A 29 3.117 -0.242 -1.952 1.00 0.00 C ATOM 456 O PHE A 29 2.973 0.960 -1.858 1.00 0.00 O ATOM 457 CB PHE A 29 3.317 -1.915 -0.111 1.00 0.00 C ATOM 458 CG PHE A 29 2.557 -2.692 0.942 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.264 -2.301 1.326 1.00 0.00 C ATOM 460 CD2 PHE A 29 3.151 -3.811 1.537 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.575 -3.031 2.299 1.00 0.00 C ATOM 462 CE2 PHE A 29 2.458 -4.540 2.510 1.00 0.00 C ATOM 463 CZ PHE A 29 1.170 -4.149 2.890 1.00 0.00 C ATOM 0 H PHE A 29 1.923 -3.181 -1.736 1.00 0.00 H new ATOM 0 HA PHE A 29 1.613 -0.642 -0.466 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.955 -2.590 -0.681 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.971 -1.185 0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.803 -1.437 0.870 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.146 -4.112 1.245 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.419 -2.730 2.595 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.917 -5.404 2.967 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.635 -4.711 3.641 1.00 0.00 H new ATOM 473 N ASN A 30 3.938 -0.756 -2.822 1.00 0.00 N ATOM 474 CA ASN A 30 4.712 0.144 -3.725 1.00 0.00 C ATOM 475 C ASN A 30 3.741 1.065 -4.463 1.00 0.00 C ATOM 476 O ASN A 30 3.988 2.243 -4.628 1.00 0.00 O ATOM 477 CB ASN A 30 5.483 -0.694 -4.744 1.00 0.00 C ATOM 478 CG ASN A 30 6.750 0.051 -5.166 1.00 0.00 C ATOM 479 OD1 ASN A 30 6.827 1.259 -5.050 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.756 -0.623 -5.653 1.00 0.00 N ATOM 0 H ASN A 30 4.108 -1.754 -2.948 1.00 0.00 H new ATOM 0 HA ASN A 30 5.413 0.737 -3.138 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.744 -1.660 -4.313 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.858 -0.892 -5.615 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.607 -0.136 -5.936 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.692 -1.636 -5.750 1.00 0.00 H new ATOM 487 N ALA A 31 2.637 0.530 -4.911 1.00 0.00 N ATOM 488 CA ALA A 31 1.643 1.364 -5.643 1.00 0.00 C ATOM 489 C ALA A 31 0.982 2.341 -4.669 1.00 0.00 C ATOM 490 O ALA A 31 0.498 3.387 -5.055 1.00 0.00 O ATOM 491 CB ALA A 31 0.574 0.454 -6.255 1.00 0.00 C ATOM 0 H ALA A 31 2.381 -0.451 -4.801 1.00 0.00 H new ATOM 0 HA ALA A 31 2.145 1.923 -6.433 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.156 1.060 -6.792 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.044 -0.245 -6.947 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.072 -0.101 -5.463 1.00 0.00 H new ATOM 497 N ILE A 32 0.953 2.006 -3.409 1.00 0.00 N ATOM 498 CA ILE A 32 0.319 2.911 -2.408 1.00 0.00 C ATOM 499 C ILE A 32 1.110 4.222 -2.336 1.00 0.00 C ATOM 500 O ILE A 32 0.545 5.296 -2.348 1.00 0.00 O ATOM 501 CB ILE A 32 0.296 2.214 -1.037 1.00 0.00 C ATOM 502 CG1 ILE A 32 -0.939 1.315 -0.959 1.00 0.00 C ATOM 503 CG2 ILE A 32 0.232 3.251 0.092 1.00 0.00 C ATOM 504 CD1 ILE A 32 -1.041 0.700 0.437 1.00 0.00 C ATOM 0 H ILE A 32 1.341 1.143 -3.028 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.706 3.138 -2.703 1.00 0.00 H new ATOM 0 HB ILE A 32 1.205 1.624 -0.923 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.836 1.894 -1.179 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.876 0.528 -1.710 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.216 2.740 1.055 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.106 3.900 0.040 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.672 3.850 -0.015 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.922 0.060 0.489 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.149 0.107 0.639 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.125 1.494 1.179 1.00 0.00 H new ATOM 516 N ASN A 33 2.411 4.147 -2.265 1.00 0.00 N ATOM 517 CA ASN A 33 3.217 5.398 -2.200 1.00 0.00 C ATOM 518 C ASN A 33 3.186 6.085 -3.569 1.00 0.00 C ATOM 519 O ASN A 33 3.611 7.214 -3.720 1.00 0.00 O ATOM 520 CB ASN A 33 4.664 5.062 -1.819 1.00 0.00 C ATOM 521 CG ASN A 33 5.379 4.443 -3.021 1.00 0.00 C ATOM 522 OD1 ASN A 33 5.512 3.239 -3.110 1.00 0.00 O ATOM 523 ND2 ASN A 33 5.847 5.223 -3.957 1.00 0.00 N ATOM 0 H ASN A 33 2.947 3.280 -2.249 1.00 0.00 H new ATOM 0 HA ASN A 33 2.799 6.066 -1.447 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.185 5.964 -1.498 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.678 4.369 -0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.325 4.822 -4.764 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.735 6.234 -3.882 1.00 0.00 H new ATOM 530 N LYS A 34 2.684 5.409 -4.569 1.00 0.00 N ATOM 531 CA LYS A 34 2.621 6.015 -5.927 1.00 0.00 C ATOM 532 C LYS A 34 1.228 6.602 -6.156 1.00 0.00 C ATOM 533 O LYS A 34 1.032 7.454 -7.002 1.00 0.00 O ATOM 534 CB LYS A 34 2.893 4.935 -6.974 1.00 0.00 C ATOM 535 CG LYS A 34 4.378 4.938 -7.338 1.00 0.00 C ATOM 536 CD LYS A 34 4.545 5.436 -8.773 1.00 0.00 C ATOM 537 CE LYS A 34 4.948 6.912 -8.760 1.00 0.00 C ATOM 538 NZ LYS A 34 6.281 7.071 -9.408 1.00 0.00 N ATOM 0 H LYS A 34 2.314 4.461 -4.501 1.00 0.00 H new ATOM 0 HA LYS A 34 3.368 6.804 -6.011 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.605 3.958 -6.587 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.290 5.116 -7.863 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.931 5.579 -6.652 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.791 3.934 -7.239 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.303 4.846 -9.288 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.613 5.308 -9.324 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.203 7.508 -9.287 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.984 7.281 -7.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.554 8.074 -9.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.989 6.515 -8.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.231 6.735 -10.391 1.00 0.00 H new ATOM 552 N ALA A 35 0.257 6.153 -5.409 1.00 0.00 N ATOM 553 CA ALA A 35 -1.122 6.684 -5.581 1.00 0.00 C ATOM 554 C ALA A 35 -1.075 8.210 -5.650 1.00 0.00 C ATOM 555 O ALA A 35 -0.061 8.822 -5.379 1.00 0.00 O ATOM 556 CB ALA A 35 -1.984 6.254 -4.393 1.00 0.00 C ATOM 0 H ALA A 35 0.361 5.440 -4.686 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.551 6.292 -6.503 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.995 6.642 -4.517 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.017 5.166 -4.342 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.555 6.647 -3.471 1.00 0.00 H new ATOM 562 N LYS A 36 -2.166 8.832 -6.005 1.00 0.00 N ATOM 563 CA LYS A 36 -2.180 10.318 -6.087 1.00 0.00 C ATOM 564 C LYS A 36 -2.467 10.898 -4.700 1.00 0.00 C ATOM 565 O LYS A 36 -1.683 11.651 -4.158 1.00 0.00 O ATOM 566 CB LYS A 36 -3.267 10.770 -7.066 1.00 0.00 C ATOM 567 CG LYS A 36 -2.929 10.276 -8.475 1.00 0.00 C ATOM 568 CD LYS A 36 -3.287 11.358 -9.496 1.00 0.00 C ATOM 569 CE LYS A 36 -4.799 11.355 -9.737 1.00 0.00 C ATOM 570 NZ LYS A 36 -5.197 12.630 -10.396 1.00 0.00 N ATOM 0 H LYS A 36 -3.047 8.375 -6.241 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.211 10.672 -6.438 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.236 10.378 -6.755 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.346 11.857 -7.060 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.868 10.035 -8.542 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.479 9.360 -8.692 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.968 12.335 -9.133 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.759 11.178 -10.432 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.077 10.507 -10.363 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.329 11.241 -8.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.224 12.630 -10.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.945 13.431 -9.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.701 12.720 -11.305 1.00 0.00 H new ATOM 584 N THR A 37 -3.585 10.554 -4.122 1.00 0.00 N ATOM 585 CA THR A 37 -3.919 11.086 -2.770 1.00 0.00 C ATOM 586 C THR A 37 -4.352 9.931 -1.865 1.00 0.00 C ATOM 587 O THR A 37 -4.284 8.778 -2.243 1.00 0.00 O ATOM 588 CB THR A 37 -5.059 12.103 -2.897 1.00 0.00 C ATOM 589 OG1 THR A 37 -5.272 12.741 -1.646 1.00 0.00 O ATOM 590 CG2 THR A 37 -6.338 11.385 -3.333 1.00 0.00 C ATOM 0 H THR A 37 -4.281 9.928 -4.527 1.00 0.00 H new ATOM 0 HA THR A 37 -3.046 11.574 -2.337 1.00 0.00 H new ATOM 0 HB THR A 37 -4.793 12.853 -3.642 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.000 13.392 -1.730 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.149 12.108 -3.423 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.174 10.902 -4.296 1.00 0.00 H new ATOM 0 HG23 THR A 37 -6.604 10.633 -2.591 1.00 0.00 H new ATOM 598 N VAL A 38 -4.795 10.224 -0.672 1.00 0.00 N ATOM 599 CA VAL A 38 -5.230 9.134 0.246 1.00 0.00 C ATOM 600 C VAL A 38 -6.385 8.373 -0.390 1.00 0.00 C ATOM 601 O VAL A 38 -6.455 7.165 -0.318 1.00 0.00 O ATOM 602 CB VAL A 38 -5.671 9.736 1.579 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.069 8.612 2.539 1.00 0.00 C ATOM 604 CG2 VAL A 38 -4.510 10.531 2.175 1.00 0.00 C ATOM 0 H VAL A 38 -4.874 11.168 -0.295 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.402 8.448 0.423 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.525 10.395 1.422 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.384 9.041 3.490 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.891 8.040 2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.216 7.954 2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.817 10.964 3.127 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.659 9.868 2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.225 11.328 1.489 1.00 0.00 H new ATOM 614 N GLU A 39 -7.282 9.061 -1.024 1.00 0.00 N ATOM 615 CA GLU A 39 -8.418 8.358 -1.677 1.00 0.00 C ATOM 616 C GLU A 39 -7.846 7.327 -2.649 1.00 0.00 C ATOM 617 O GLU A 39 -8.439 6.297 -2.902 1.00 0.00 O ATOM 618 CB GLU A 39 -9.278 9.366 -2.441 1.00 0.00 C ATOM 619 CG GLU A 39 -10.298 9.990 -1.488 1.00 0.00 C ATOM 620 CD GLU A 39 -10.471 11.473 -1.820 1.00 0.00 C ATOM 621 OE1 GLU A 39 -9.516 12.070 -2.289 1.00 0.00 O ATOM 622 OE2 GLU A 39 -11.555 11.988 -1.600 1.00 0.00 O ATOM 0 H GLU A 39 -7.282 10.076 -1.120 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.038 7.866 -0.927 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.648 10.142 -2.876 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -9.790 8.872 -3.266 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.254 9.474 -1.574 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.965 9.874 -0.457 1.00 0.00 H new ATOM 629 N GLU A 40 -6.681 7.590 -3.177 1.00 0.00 N ATOM 630 CA GLU A 40 -6.053 6.622 -4.115 1.00 0.00 C ATOM 631 C GLU A 40 -5.415 5.508 -3.291 1.00 0.00 C ATOM 632 O GLU A 40 -5.357 4.369 -3.705 1.00 0.00 O ATOM 633 CB GLU A 40 -4.980 7.327 -4.947 1.00 0.00 C ATOM 634 CG GLU A 40 -5.608 7.874 -6.232 1.00 0.00 C ATOM 635 CD GLU A 40 -6.910 8.607 -5.900 1.00 0.00 C ATOM 636 OE1 GLU A 40 -7.938 7.952 -5.845 1.00 0.00 O ATOM 637 OE2 GLU A 40 -6.856 9.809 -5.705 1.00 0.00 O ATOM 0 H GLU A 40 -6.138 8.435 -2.998 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.804 6.211 -4.790 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.535 8.139 -4.373 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.177 6.631 -5.190 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.914 8.553 -6.727 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.806 7.058 -6.927 1.00 0.00 H new ATOM 644 N VAL A 41 -4.954 5.831 -2.113 1.00 0.00 N ATOM 645 CA VAL A 41 -4.342 4.792 -1.243 1.00 0.00 C ATOM 646 C VAL A 41 -5.439 3.812 -0.833 1.00 0.00 C ATOM 647 O VAL A 41 -5.455 2.669 -1.241 1.00 0.00 O ATOM 648 CB VAL A 41 -3.753 5.444 0.013 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.914 4.415 0.772 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.868 6.633 -0.378 1.00 0.00 C ATOM 0 H VAL A 41 -4.976 6.771 -1.717 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.546 4.277 -1.780 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.566 5.798 0.647 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.494 4.876 1.666 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.544 3.573 1.060 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.106 4.061 0.132 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.454 7.090 0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.055 6.287 -1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.465 7.369 -0.917 1.00 0.00 H new ATOM 660 N ASN A 42 -6.365 4.266 -0.035 1.00 0.00 N ATOM 661 CA ASN A 42 -7.483 3.385 0.404 1.00 0.00 C ATOM 662 C ASN A 42 -8.161 2.765 -0.821 1.00 0.00 C ATOM 663 O ASN A 42 -8.640 1.649 -0.780 1.00 0.00 O ATOM 664 CB ASN A 42 -8.508 4.225 1.171 1.00 0.00 C ATOM 665 CG ASN A 42 -8.027 4.436 2.607 1.00 0.00 C ATOM 666 OD1 ASN A 42 -7.807 3.487 3.332 1.00 0.00 O ATOM 667 ND2 ASN A 42 -7.857 5.651 3.053 1.00 0.00 N ATOM 0 H ASN A 42 -6.395 5.216 0.334 1.00 0.00 H new ATOM 0 HA ASN A 42 -7.093 2.593 1.044 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.646 5.187 0.678 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -9.476 3.725 1.171 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.539 5.803 4.010 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.042 6.448 2.444 1.00 0.00 H new ATOM 674 N ALA A 43 -8.219 3.489 -1.905 1.00 0.00 N ATOM 675 CA ALA A 43 -8.880 2.953 -3.130 1.00 0.00 C ATOM 676 C ALA A 43 -8.073 1.784 -3.701 1.00 0.00 C ATOM 677 O ALA A 43 -8.626 0.846 -4.241 1.00 0.00 O ATOM 678 CB ALA A 43 -8.975 4.063 -4.180 1.00 0.00 C ATOM 0 H ALA A 43 -7.837 4.430 -1.996 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.878 2.600 -2.869 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.458 3.675 -5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.561 4.891 -3.782 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.974 4.414 -4.430 1.00 0.00 H new ATOM 684 N LEU A 44 -6.774 1.833 -3.604 1.00 0.00 N ATOM 685 CA LEU A 44 -5.947 0.724 -4.160 1.00 0.00 C ATOM 686 C LEU A 44 -5.992 -0.484 -3.224 1.00 0.00 C ATOM 687 O LEU A 44 -6.034 -1.618 -3.661 1.00 0.00 O ATOM 688 CB LEU A 44 -4.499 1.195 -4.305 1.00 0.00 C ATOM 689 CG LEU A 44 -4.308 1.826 -5.683 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.958 2.545 -5.732 1.00 0.00 C ATOM 691 CD2 LEU A 44 -4.344 0.729 -6.751 1.00 0.00 C ATOM 0 H LEU A 44 -6.250 2.590 -3.165 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.344 0.438 -5.134 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.260 1.918 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.817 0.354 -4.180 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.106 2.544 -5.871 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.821 2.995 -6.715 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.932 3.323 -4.969 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.157 1.829 -5.546 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.208 1.176 -7.736 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.544 0.013 -6.564 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -5.306 0.217 -6.714 1.00 0.00 H new ATOM 703 N LYS A 45 -5.973 -0.256 -1.942 1.00 0.00 N ATOM 704 CA LYS A 45 -6.004 -1.392 -0.984 1.00 0.00 C ATOM 705 C LYS A 45 -7.295 -2.192 -1.165 1.00 0.00 C ATOM 706 O LYS A 45 -7.335 -3.383 -0.929 1.00 0.00 O ATOM 707 CB LYS A 45 -5.931 -0.853 0.444 1.00 0.00 C ATOM 708 CG LYS A 45 -5.029 -1.758 1.281 1.00 0.00 C ATOM 709 CD LYS A 45 -3.728 -1.020 1.613 1.00 0.00 C ATOM 710 CE LYS A 45 -3.085 -1.635 2.858 1.00 0.00 C ATOM 711 NZ LYS A 45 -4.151 -1.998 3.835 1.00 0.00 N ATOM 0 H LYS A 45 -5.937 0.670 -1.516 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.152 -2.045 -1.173 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.542 0.165 0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.929 -0.811 0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.539 -2.048 2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.810 -2.675 0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.040 -1.080 0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.932 0.037 1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.510 -2.520 2.585 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.388 -0.928 3.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -3.738 -2.075 4.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.887 -1.263 3.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.573 -2.910 3.566 1.00 0.00 H new ATOM 725 N ASN A 46 -8.350 -1.551 -1.584 1.00 0.00 N ATOM 726 CA ASN A 46 -9.633 -2.282 -1.778 1.00 0.00 C ATOM 727 C ASN A 46 -9.515 -3.194 -3.000 1.00 0.00 C ATOM 728 O ASN A 46 -10.189 -4.200 -3.102 1.00 0.00 O ATOM 729 CB ASN A 46 -10.764 -1.275 -1.993 1.00 0.00 C ATOM 730 CG ASN A 46 -11.336 -0.853 -0.639 1.00 0.00 C ATOM 731 OD1 ASN A 46 -11.742 -1.685 0.148 1.00 0.00 O ATOM 732 ND2 ASN A 46 -11.385 0.414 -0.333 1.00 0.00 N ATOM 0 H ASN A 46 -8.380 -0.555 -1.800 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.850 -2.885 -0.896 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.391 -0.403 -2.530 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.547 -1.718 -2.609 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.764 0.707 0.567 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.044 1.112 -0.994 1.00 0.00 H new ATOM 739 N GLU A 47 -8.654 -2.860 -3.922 1.00 0.00 N ATOM 740 CA GLU A 47 -8.484 -3.720 -5.127 1.00 0.00 C ATOM 741 C GLU A 47 -7.523 -4.863 -4.793 1.00 0.00 C ATOM 742 O GLU A 47 -7.105 -5.611 -5.654 1.00 0.00 O ATOM 743 CB GLU A 47 -7.915 -2.884 -6.277 1.00 0.00 C ATOM 744 CG GLU A 47 -8.787 -3.068 -7.521 1.00 0.00 C ATOM 745 CD GLU A 47 -8.220 -2.233 -8.669 1.00 0.00 C ATOM 746 OE1 GLU A 47 -8.246 -1.018 -8.562 1.00 0.00 O ATOM 747 OE2 GLU A 47 -7.771 -2.823 -9.638 1.00 0.00 O ATOM 0 H GLU A 47 -8.062 -2.030 -3.893 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.448 -4.130 -5.428 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.883 -1.832 -5.995 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.890 -3.188 -6.490 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.819 -4.120 -7.804 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.812 -2.764 -7.308 1.00 0.00 H new ATOM 754 N ILE A 48 -7.180 -5.006 -3.543 1.00 0.00 N ATOM 755 CA ILE A 48 -6.261 -6.101 -3.133 1.00 0.00 C ATOM 756 C ILE A 48 -7.094 -7.343 -2.828 1.00 0.00 C ATOM 757 O ILE A 48 -6.754 -8.446 -3.205 1.00 0.00 O ATOM 758 CB ILE A 48 -5.513 -5.670 -1.872 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.671 -4.434 -2.182 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.603 -6.801 -1.392 1.00 0.00 C ATOM 761 CD1 ILE A 48 -3.847 -4.071 -0.950 1.00 0.00 C ATOM 0 H ILE A 48 -7.500 -4.406 -2.783 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.546 -6.318 -3.927 1.00 0.00 H new ATOM 0 HB ILE A 48 -6.234 -5.437 -1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -4.014 -4.629 -3.030 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -5.315 -3.601 -2.463 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -4.074 -6.485 -0.493 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.205 -7.682 -1.168 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -3.881 -7.043 -2.172 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.243 -3.189 -1.163 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.515 -3.860 -0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -3.194 -4.904 -0.691 1.00 0.00 H new ATOM 773 N LEU A 49 -8.187 -7.163 -2.141 1.00 0.00 N ATOM 774 CA LEU A 49 -9.055 -8.323 -1.799 1.00 0.00 C ATOM 775 C LEU A 49 -9.746 -8.862 -3.056 1.00 0.00 C ATOM 776 O LEU A 49 -10.351 -9.915 -3.030 1.00 0.00 O ATOM 777 CB LEU A 49 -10.117 -7.873 -0.794 1.00 0.00 C ATOM 778 CG LEU A 49 -10.001 -8.709 0.480 1.00 0.00 C ATOM 779 CD1 LEU A 49 -11.090 -8.287 1.469 1.00 0.00 C ATOM 780 CD2 LEU A 49 -10.172 -10.189 0.133 1.00 0.00 C ATOM 0 H LEU A 49 -8.517 -6.260 -1.801 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.440 -9.113 -1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.988 -6.816 -0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.112 -7.985 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 49 -9.021 -8.551 0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -11.007 -8.883 2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -10.969 -7.232 1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -12.070 -8.445 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -10.090 -10.787 1.040 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -11.152 -10.346 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -9.396 -10.490 -0.571 1.00 0.00 H new ATOM 792 N LYS A 50 -9.682 -8.155 -4.156 1.00 0.00 N ATOM 793 CA LYS A 50 -10.364 -8.656 -5.388 1.00 0.00 C ATOM 794 C LYS A 50 -9.358 -8.854 -6.525 1.00 0.00 C ATOM 795 O LYS A 50 -9.527 -9.711 -7.368 1.00 0.00 O ATOM 796 CB LYS A 50 -11.423 -7.642 -5.824 1.00 0.00 C ATOM 797 CG LYS A 50 -12.632 -7.737 -4.895 1.00 0.00 C ATOM 798 CD LYS A 50 -13.840 -8.247 -5.682 1.00 0.00 C ATOM 799 CE LYS A 50 -14.565 -9.314 -4.863 1.00 0.00 C ATOM 800 NZ LYS A 50 -15.982 -8.902 -4.653 1.00 0.00 N ATOM 0 H LYS A 50 -9.194 -7.265 -4.255 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.829 -9.616 -5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.009 -6.634 -5.798 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.726 -7.836 -6.853 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.415 -8.410 -4.065 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.851 -6.760 -4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.517 -7.422 -5.906 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.517 -8.662 -6.637 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.527 -10.273 -5.380 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.068 -9.450 -3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.476 -9.628 -4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.008 -7.996 -4.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.452 -8.794 -5.574 1.00 0.00 H new ATOM 814 N ALA A 51 -8.324 -8.064 -6.573 1.00 0.00 N ATOM 815 CA ALA A 51 -7.331 -8.210 -7.677 1.00 0.00 C ATOM 816 C ALA A 51 -6.376 -9.373 -7.393 1.00 0.00 C ATOM 817 O ALA A 51 -5.735 -9.888 -8.288 1.00 0.00 O ATOM 818 CB ALA A 51 -6.528 -6.916 -7.810 1.00 0.00 C ATOM 0 H ALA A 51 -8.122 -7.325 -5.899 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.866 -8.415 -8.605 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.802 -7.020 -8.616 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.203 -6.090 -8.034 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.006 -6.714 -6.875 1.00 0.00 H new ATOM 824 N HIS A 52 -6.263 -9.789 -6.161 1.00 0.00 N ATOM 825 CA HIS A 52 -5.334 -10.911 -5.846 1.00 0.00 C ATOM 826 C HIS A 52 -6.089 -12.021 -5.099 1.00 0.00 C ATOM 827 O HIS A 52 -5.632 -13.145 -5.015 1.00 0.00 O ATOM 828 CB HIS A 52 -4.155 -10.360 -5.015 1.00 0.00 C ATOM 829 CG HIS A 52 -4.169 -10.872 -3.599 1.00 0.00 C ATOM 830 ND1 HIS A 52 -3.816 -12.080 -3.050 1.00 0.00 N flip ATOM 831 CD2 HIS A 52 -4.540 -10.067 -2.540 1.00 0.00 C flip ATOM 832 CE1 HIS A 52 -3.960 -12.021 -1.667 1.00 0.00 C flip ATOM 833 NE2 HIS A 52 -4.397 -10.782 -1.415 1.00 0.00 N flip ATOM 0 H HIS A 52 -6.770 -9.404 -5.364 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.938 -11.348 -6.763 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.215 -10.639 -5.491 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.197 -9.271 -5.006 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -3.497 -12.895 -3.575 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.884 -9.045 -2.606 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.762 -12.806 -0.952 1.00 0.00 H new ATOM 841 N ALA A 53 -7.241 -11.722 -4.566 1.00 0.00 N ATOM 842 CA ALA A 53 -8.016 -12.766 -3.839 1.00 0.00 C ATOM 843 C ALA A 53 -9.446 -12.805 -4.380 1.00 0.00 C ATOM 844 O ALA A 53 -9.641 -12.399 -5.514 1.00 0.00 O ATOM 845 CB ALA A 53 -8.047 -12.437 -2.344 1.00 0.00 C ATOM 846 OXT ALA A 53 -10.323 -13.240 -3.651 1.00 0.00 O ATOM 0 H ALA A 53 -7.679 -10.801 -4.602 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.542 -13.736 -3.986 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.615 -13.202 -1.815 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -7.029 -12.408 -1.957 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.520 -11.466 -2.195 1.00 0.00 H new