USER MOD reduce.3.24.130724 H: found=0, std=0, add=631, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 632 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 61 SER OG : rot 160:sc= -0.302 USER MOD Set 1.2: A 64 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 46 MET CE :methyl -118:sc= -1.61 (180deg=-4.82!) USER MOD Set 2.2: A 79 HIS : no HD1:sc= -0.0771 X(o=-1.7,f=-2.2) USER MOD Set 3.1: A 20 GLN :FLIP amide:sc= -0.896 F(o=-6.1!,f=-1.3) USER MOD Set 3.2: A 52 ASN :FLIP amide:sc= -0.36 F(o=-6.7,f=-1.3) USER MOD Set 4.1: A 8 THR OG1 : rot 150:sc= 0 USER MOD Set 4.2: A 11 MET CE :methyl -109:sc= -2.43 (180deg=-6.62!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.0815 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= -0.0253 (180deg=-0.0253) USER MOD Single : A 22 GLN : amide:sc= -0.632 K(o=-0.63,f=-4!) USER MOD Single : A 23 MET CE :methyl -167:sc= -4.46! (180deg=-5.29!) USER MOD Single : A 33 GLN : amide:sc= -1.75! C(o=-1.7!,f=-3.1!) USER MOD Single : A 35 MET CE :methyl -177:sc= -3.04 (180deg=-3.14) USER MOD Single : A 36 HIS : no HD1:sc= -2.67! C(o=-2.7!,f=-4!) USER MOD Single : A 38 THR OG1 : rot 140:sc= -0.283 USER MOD Single : A 42 LYS NZ :NH3+ -114:sc= 0.122 (180deg=0.0631) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.452 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= -0.0315 K(o=-0.031,f=-4.1!) USER MOD Single : A 58 MET CE :methyl -151:sc= -4.31! (180deg=-8!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 167:sc= -0.473 (180deg=-0.67) USER MOD Single : A 77 GLN : amide:sc= -0.426 X(o=-0.43,f=-0.3) USER MOD Single : B 5 ASN : amide:sc= -0.0152 X(o=-0.015,f=0) USER MOD Single : B 7 ASN :FLIP amide:sc= -1.31 F(o=-5.8!,f=-1.3) USER MOD Single : B 9 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : B 11 LYS NZ :NH3+ -133:sc= -1.56! (180deg=-3.57!) USER MOD Single : B 18 LYS NZ :NH3+ -164:sc= -0.19 (180deg=-0.597) USER MOD Single : B 19 TYR OH : rot 120:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 8 -8.547 -6.561 -5.866 1.00 0.00 N ATOM 95 CA THR A 8 -9.108 -5.571 -4.959 1.00 0.00 C ATOM 96 C THR A 8 -10.166 -4.740 -5.671 1.00 0.00 C ATOM 97 O THR A 8 -11.120 -4.273 -5.050 1.00 0.00 O ATOM 98 CB THR A 8 -8.005 -4.663 -4.409 1.00 0.00 C ATOM 99 OG1 THR A 8 -8.539 -3.732 -3.485 1.00 0.00 O ATOM 100 CG2 THR A 8 -7.275 -3.883 -5.481 1.00 0.00 C ATOM 0 HA THR A 8 -9.576 -6.094 -4.125 1.00 0.00 H new ATOM 0 HB THR A 8 -7.293 -5.334 -3.928 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.859 -3.508 -2.816 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.508 -3.261 -5.020 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.808 -4.576 -6.181 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.983 -3.249 -6.015 1.00 0.00 H new ATOM 108 N ALA A 9 -10.006 -4.581 -6.983 1.00 0.00 N ATOM 109 CA ALA A 9 -10.993 -3.872 -7.783 1.00 0.00 C ATOM 110 C ALA A 9 -12.337 -4.574 -7.664 1.00 0.00 C ATOM 111 O ALA A 9 -13.385 -3.934 -7.577 1.00 0.00 O ATOM 112 CB ALA A 9 -10.553 -3.795 -9.237 1.00 0.00 C ATOM 0 H ALA A 9 -9.206 -4.932 -7.509 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.088 -2.852 -7.411 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.306 -3.261 -9.817 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.602 -3.266 -9.302 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.436 -4.803 -9.635 1.00 0.00 H new ATOM 118 N SER A 10 -12.284 -5.902 -7.620 1.00 0.00 N ATOM 119 CA SER A 10 -13.478 -6.710 -7.444 1.00 0.00 C ATOM 120 C SER A 10 -14.017 -6.527 -6.034 1.00 0.00 C ATOM 121 O SER A 10 -15.230 -6.496 -5.822 1.00 0.00 O ATOM 122 CB SER A 10 -13.168 -8.186 -7.702 1.00 0.00 C ATOM 123 OG SER A 10 -14.312 -8.994 -7.485 1.00 0.00 O ATOM 0 H SER A 10 -11.421 -6.440 -7.705 1.00 0.00 H new ATOM 0 HA SER A 10 -14.232 -6.386 -8.161 1.00 0.00 H new ATOM 0 HB2 SER A 10 -12.818 -8.313 -8.726 1.00 0.00 H new ATOM 0 HB3 SER A 10 -12.360 -8.511 -7.046 1.00 0.00 H new ATOM 0 HG SER A 10 -14.088 -9.932 -7.658 1.00 0.00 H new ATOM 129 N MET A 11 -13.106 -6.361 -5.074 1.00 0.00 N ATOM 130 CA MET A 11 -13.502 -6.138 -3.690 1.00 0.00 C ATOM 131 C MET A 11 -14.249 -4.821 -3.566 1.00 0.00 C ATOM 132 O MET A 11 -15.218 -4.720 -2.822 1.00 0.00 O ATOM 133 CB MET A 11 -12.288 -6.114 -2.763 1.00 0.00 C ATOM 134 CG MET A 11 -11.386 -7.329 -2.900 1.00 0.00 C ATOM 135 SD MET A 11 -10.744 -7.901 -1.314 1.00 0.00 S ATOM 136 CE MET A 11 -9.585 -6.592 -0.919 1.00 0.00 C ATOM 0 H MET A 11 -12.098 -6.377 -5.231 1.00 0.00 H new ATOM 0 HA MET A 11 -14.151 -6.962 -3.394 1.00 0.00 H new ATOM 0 HB2 MET A 11 -11.705 -5.216 -2.967 1.00 0.00 H new ATOM 0 HB3 MET A 11 -12.632 -6.043 -1.731 1.00 0.00 H new ATOM 0 HG2 MET A 11 -11.942 -8.137 -3.375 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.552 -7.085 -3.558 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.566 -6.967 -1.014 1.00 0.00 H new ATOM 0 HE2 MET A 11 -9.730 -5.758 -1.606 1.00 0.00 H new ATOM 0 HE3 MET A 11 -9.753 -6.253 0.103 1.00 0.00 H new ATOM 146 N LEU A 12 -13.792 -3.817 -4.306 1.00 0.00 N ATOM 147 CA LEU A 12 -14.418 -2.505 -4.283 1.00 0.00 C ATOM 148 C LEU A 12 -15.914 -2.631 -4.542 1.00 0.00 C ATOM 149 O LEU A 12 -16.733 -2.093 -3.796 1.00 0.00 O ATOM 150 CB LEU A 12 -13.768 -1.598 -5.331 1.00 0.00 C ATOM 151 CG LEU A 12 -12.270 -1.332 -5.133 1.00 0.00 C ATOM 152 CD1 LEU A 12 -11.784 -0.276 -6.114 1.00 0.00 C ATOM 153 CD2 LEU A 12 -11.978 -0.907 -3.701 1.00 0.00 C ATOM 0 H LEU A 12 -12.988 -3.889 -4.930 1.00 0.00 H new ATOM 0 HA LEU A 12 -14.275 -2.061 -3.298 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -13.913 -2.045 -6.314 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -14.292 -0.642 -5.335 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.731 -2.259 -5.326 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.720 -0.099 -5.960 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.951 -0.623 -7.134 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -12.333 0.652 -5.952 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.910 -0.724 -3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -12.529 0.006 -3.473 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.286 -1.697 -3.017 1.00 0.00 H new ATOM 165 N ALA A 13 -16.260 -3.366 -5.592 1.00 0.00 N ATOM 166 CA ALA A 13 -17.655 -3.606 -5.933 1.00 0.00 C ATOM 167 C ALA A 13 -18.344 -4.456 -4.868 1.00 0.00 C ATOM 168 O ALA A 13 -19.549 -4.337 -4.648 1.00 0.00 O ATOM 169 CB ALA A 13 -17.755 -4.279 -7.294 1.00 0.00 C ATOM 0 H ALA A 13 -15.591 -3.807 -6.223 1.00 0.00 H new ATOM 0 HA ALA A 13 -18.164 -2.643 -5.976 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -18.803 -4.453 -7.538 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -17.308 -3.635 -8.052 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -17.225 -5.231 -7.269 1.00 0.00 H new ATOM 175 N SER A 14 -17.573 -5.328 -4.219 1.00 0.00 N ATOM 176 CA SER A 14 -18.114 -6.223 -3.201 1.00 0.00 C ATOM 177 C SER A 14 -17.810 -5.725 -1.790 1.00 0.00 C ATOM 178 O SER A 14 -17.893 -6.487 -0.825 1.00 0.00 O ATOM 179 CB SER A 14 -17.543 -7.631 -3.385 1.00 0.00 C ATOM 180 OG SER A 14 -16.362 -7.807 -2.622 1.00 0.00 O ATOM 0 H SER A 14 -16.571 -5.432 -4.381 1.00 0.00 H new ATOM 0 HA SER A 14 -19.197 -6.245 -3.323 1.00 0.00 H new ATOM 0 HB2 SER A 14 -18.286 -8.370 -3.086 1.00 0.00 H new ATOM 0 HB3 SER A 14 -17.328 -7.804 -4.439 1.00 0.00 H new ATOM 0 HG SER A 14 -16.018 -8.715 -2.756 1.00 0.00 H new ATOM 186 N ALA A 15 -17.463 -4.448 -1.670 1.00 0.00 N ATOM 187 CA ALA A 15 -17.147 -3.866 -0.372 1.00 0.00 C ATOM 188 C ALA A 15 -17.757 -2.471 -0.232 1.00 0.00 C ATOM 189 O ALA A 15 -17.395 -1.554 -0.971 1.00 0.00 O ATOM 190 CB ALA A 15 -15.643 -3.809 -0.164 1.00 0.00 C ATOM 0 H ALA A 15 -17.394 -3.799 -2.453 1.00 0.00 H new ATOM 0 HA ALA A 15 -17.581 -4.505 0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -15.427 -3.371 0.811 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.231 -4.817 -0.209 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.191 -3.197 -0.945 1.00 0.00 H new ATOM 241 N GLU A 19 -16.001 -0.003 3.889 1.00 0.00 N ATOM 242 CA GLU A 19 -14.998 -1.050 3.744 1.00 0.00 C ATOM 243 C GLU A 19 -13.707 -0.493 3.151 1.00 0.00 C ATOM 244 O GLU A 19 -12.842 -1.247 2.708 1.00 0.00 O ATOM 245 CB GLU A 19 -15.535 -2.174 2.857 1.00 0.00 C ATOM 246 CG GLU A 19 -15.753 -3.486 3.593 1.00 0.00 C ATOM 247 CD GLU A 19 -16.806 -3.378 4.680 1.00 0.00 C ATOM 248 OE1 GLU A 19 -16.498 -2.816 5.752 1.00 0.00 O ATOM 249 OE2 GLU A 19 -17.938 -3.857 4.460 1.00 0.00 O ATOM 0 HA GLU A 19 -14.777 -1.447 4.735 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -16.479 -1.855 2.414 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.838 -2.340 2.036 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -16.051 -4.254 2.879 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -14.811 -3.811 4.036 1.00 0.00 H new ATOM 256 N GLN A 20 -13.590 0.832 3.143 1.00 0.00 N ATOM 257 CA GLN A 20 -12.405 1.498 2.610 1.00 0.00 C ATOM 258 C GLN A 20 -11.131 0.926 3.222 1.00 0.00 C ATOM 259 O GLN A 20 -10.311 0.324 2.530 1.00 0.00 O ATOM 260 CB GLN A 20 -12.474 3.004 2.884 1.00 0.00 C ATOM 261 CG GLN A 20 -13.145 3.354 4.205 1.00 0.00 C ATOM 262 CD GLN A 20 -12.289 4.259 5.068 1.00 0.00 C ATOM 263 OE1 GLN A 20 -12.126 3.892 6.334 1.00 0.00 O flip ATOM 264 NE2 GLN A 20 -11.776 5.276 4.603 1.00 0.00 N flip ATOM 0 H GLN A 20 -14.303 1.467 3.501 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.381 1.325 1.534 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.463 3.412 2.880 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.016 3.488 2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -14.099 3.843 4.006 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -13.364 2.437 4.752 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.927 5.522 3.625 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -11.200 5.874 5.196 1.00 0.00 H new ATOM 273 N LYS A 21 -10.986 1.092 4.531 1.00 0.00 N ATOM 274 CA LYS A 21 -9.797 0.627 5.236 1.00 0.00 C ATOM 275 C LYS A 21 -9.558 -0.864 5.014 1.00 0.00 C ATOM 276 O LYS A 21 -8.459 -1.361 5.241 1.00 0.00 O ATOM 277 CB LYS A 21 -9.917 0.914 6.736 1.00 0.00 C ATOM 278 CG LYS A 21 -11.350 1.087 7.214 1.00 0.00 C ATOM 279 CD LYS A 21 -11.752 -0.003 8.192 1.00 0.00 C ATOM 280 CE LYS A 21 -11.986 -1.328 7.489 1.00 0.00 C ATOM 281 NZ LYS A 21 -13.403 -1.485 7.057 1.00 0.00 N ATOM 0 H LYS A 21 -11.678 1.546 5.127 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.944 1.172 4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.455 0.098 7.291 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.354 1.818 6.970 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.460 2.061 7.690 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.024 1.073 6.357 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.973 -0.123 8.944 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.659 0.296 8.717 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.332 -1.398 6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.717 -2.146 8.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.521 -2.402 6.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.026 -1.443 7.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.652 -0.719 6.399 1.00 0.00 H new ATOM 295 N GLN A 22 -10.597 -1.581 4.600 1.00 0.00 N ATOM 296 CA GLN A 22 -10.474 -3.010 4.337 1.00 0.00 C ATOM 297 C GLN A 22 -9.708 -3.276 3.044 1.00 0.00 C ATOM 298 O GLN A 22 -8.529 -3.631 3.065 1.00 0.00 O ATOM 299 CB GLN A 22 -11.854 -3.667 4.265 1.00 0.00 C ATOM 300 CG GLN A 22 -11.798 -5.140 3.889 1.00 0.00 C ATOM 301 CD GLN A 22 -13.061 -5.615 3.197 1.00 0.00 C ATOM 302 OE1 GLN A 22 -13.375 -5.185 2.088 1.00 0.00 O ATOM 303 NE2 GLN A 22 -13.793 -6.509 3.852 1.00 0.00 N ATOM 0 H GLN A 22 -11.529 -1.199 4.440 1.00 0.00 H new ATOM 0 HA GLN A 22 -9.913 -3.446 5.164 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -12.349 -3.564 5.231 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.465 -3.135 3.535 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.943 -5.312 3.235 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.635 -5.734 4.788 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.495 -6.838 4.770 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -14.653 -6.866 3.437 1.00 0.00 H new ATOM 312 N MET A 23 -10.412 -3.157 1.924 1.00 0.00 N ATOM 313 CA MET A 23 -9.839 -3.446 0.611 1.00 0.00 C ATOM 314 C MET A 23 -8.795 -2.414 0.179 1.00 0.00 C ATOM 315 O MET A 23 -7.611 -2.539 0.493 1.00 0.00 O ATOM 316 CB MET A 23 -10.947 -3.538 -0.451 1.00 0.00 C ATOM 317 CG MET A 23 -12.280 -2.942 -0.023 1.00 0.00 C ATOM 318 SD MET A 23 -12.347 -1.152 -0.236 1.00 0.00 S ATOM 319 CE MET A 23 -14.017 -0.936 -0.846 1.00 0.00 C ATOM 0 H MET A 23 -11.388 -2.860 1.898 1.00 0.00 H new ATOM 0 HA MET A 23 -9.330 -4.406 0.699 1.00 0.00 H new ATOM 0 HB2 MET A 23 -10.610 -3.031 -1.355 1.00 0.00 H new ATOM 0 HB3 MET A 23 -11.098 -4.586 -0.711 1.00 0.00 H new ATOM 0 HG2 MET A 23 -13.081 -3.402 -0.602 1.00 0.00 H new ATOM 0 HG3 MET A 23 -12.462 -3.186 1.024 1.00 0.00 H new ATOM 0 HE1 MET A 23 -14.133 0.074 -1.240 1.00 0.00 H new ATOM 0 HE2 MET A 23 -14.211 -1.659 -1.638 1.00 0.00 H new ATOM 0 HE3 MET A 23 -14.725 -1.091 -0.032 1.00 0.00 H new ATOM 329 N LEU A 24 -9.246 -1.431 -0.594 1.00 0.00 N ATOM 330 CA LEU A 24 -8.376 -0.414 -1.177 1.00 0.00 C ATOM 331 C LEU A 24 -7.628 0.412 -0.134 1.00 0.00 C ATOM 332 O LEU A 24 -6.868 1.314 -0.490 1.00 0.00 O ATOM 333 CB LEU A 24 -9.224 0.507 -2.071 1.00 0.00 C ATOM 334 CG LEU A 24 -9.762 1.799 -1.433 1.00 0.00 C ATOM 335 CD1 LEU A 24 -10.753 2.471 -2.371 1.00 0.00 C ATOM 336 CD2 LEU A 24 -10.413 1.533 -0.090 1.00 0.00 C ATOM 0 H LEU A 24 -10.230 -1.317 -0.835 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.612 -0.929 -1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.624 0.782 -2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.074 -0.068 -2.440 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.915 2.464 -1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.128 3.385 -1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.257 2.716 -3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.585 1.795 -2.566 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.780 2.470 0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.246 0.842 -0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.681 1.095 0.589 1.00 0.00 H new ATOM 348 N GLY A 25 -7.864 0.144 1.146 1.00 0.00 N ATOM 349 CA GLY A 25 -7.267 0.978 2.165 1.00 0.00 C ATOM 350 C GLY A 25 -7.839 2.365 2.040 1.00 0.00 C ATOM 351 O GLY A 25 -9.046 2.558 2.165 1.00 0.00 O ATOM 0 H GLY A 25 -8.446 -0.620 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.471 0.571 3.155 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.184 1.003 2.048 1.00 0.00 H new ATOM 355 N GLU A 26 -6.994 3.322 1.721 1.00 0.00 N ATOM 356 CA GLU A 26 -7.484 4.632 1.342 1.00 0.00 C ATOM 357 C GLU A 26 -8.018 4.527 -0.083 1.00 0.00 C ATOM 358 O GLU A 26 -9.223 4.569 -0.328 1.00 0.00 O ATOM 359 CB GLU A 26 -6.376 5.685 1.433 1.00 0.00 C ATOM 360 CG GLU A 26 -6.548 6.647 2.597 1.00 0.00 C ATOM 361 CD GLU A 26 -6.586 5.941 3.939 1.00 0.00 C ATOM 362 OE1 GLU A 26 -5.503 5.628 4.475 1.00 0.00 O ATOM 363 OE2 GLU A 26 -7.699 5.700 4.453 1.00 0.00 O ATOM 0 H GLU A 26 -5.979 3.222 1.716 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.274 4.949 2.023 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.414 5.181 1.527 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.349 6.253 0.503 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.729 7.366 2.593 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.470 7.213 2.462 1.00 0.00 H new ATOM 370 N ARG A 27 -7.080 4.343 -1.004 1.00 0.00 N ATOM 371 CA ARG A 27 -7.363 4.110 -2.417 1.00 0.00 C ATOM 372 C ARG A 27 -6.132 3.466 -3.044 1.00 0.00 C ATOM 373 O ARG A 27 -6.009 3.345 -4.264 1.00 0.00 O ATOM 374 CB ARG A 27 -7.700 5.428 -3.121 1.00 0.00 C ATOM 375 CG ARG A 27 -8.150 5.267 -4.566 1.00 0.00 C ATOM 376 CD ARG A 27 -9.209 4.185 -4.709 1.00 0.00 C ATOM 377 NE ARG A 27 -10.290 4.583 -5.605 1.00 0.00 N ATOM 378 CZ ARG A 27 -11.326 5.326 -5.228 1.00 0.00 C ATOM 379 NH1 ARG A 27 -11.420 5.752 -3.974 1.00 0.00 N ATOM 380 NH2 ARG A 27 -12.269 5.645 -6.103 1.00 0.00 N ATOM 0 H ARG A 27 -6.083 4.351 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.225 3.451 -2.524 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.487 5.935 -2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.823 6.075 -3.095 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.546 6.214 -4.931 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.291 5.020 -5.189 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.745 3.273 -5.085 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.621 3.951 -3.727 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.248 4.273 -6.576 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.696 5.509 -3.297 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.216 6.322 -3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.201 5.320 -7.068 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.063 6.215 -5.812 1.00 0.00 H new ATOM 394 N LEU A 28 -5.214 3.083 -2.167 1.00 0.00 N ATOM 395 CA LEU A 28 -3.907 2.574 -2.550 1.00 0.00 C ATOM 396 C LEU A 28 -3.959 1.324 -3.422 1.00 0.00 C ATOM 397 O LEU A 28 -3.656 1.385 -4.613 1.00 0.00 O ATOM 398 CB LEU A 28 -3.101 2.304 -1.283 1.00 0.00 C ATOM 399 CG LEU A 28 -2.202 3.465 -0.851 1.00 0.00 C ATOM 400 CD1 LEU A 28 -2.544 3.912 0.563 1.00 0.00 C ATOM 401 CD2 LEU A 28 -0.737 3.077 -0.953 1.00 0.00 C ATOM 0 H LEU A 28 -5.359 3.118 -1.158 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.430 3.336 -3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.790 2.071 -0.471 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.483 1.420 -1.441 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.379 4.303 -1.525 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.894 4.738 0.851 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.583 4.239 0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.400 3.080 1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.116 3.917 -0.641 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.541 2.221 -0.307 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.501 2.814 -1.984 1.00 0.00 H new ATOM 413 N PHE A 29 -4.270 0.184 -2.808 1.00 0.00 N ATOM 414 CA PHE A 29 -4.267 -1.105 -3.504 1.00 0.00 C ATOM 415 C PHE A 29 -4.713 -0.997 -4.971 1.00 0.00 C ATOM 416 O PHE A 29 -4.027 -1.505 -5.850 1.00 0.00 O ATOM 417 CB PHE A 29 -5.130 -2.125 -2.756 1.00 0.00 C ATOM 418 CG PHE A 29 -4.459 -3.461 -2.573 1.00 0.00 C ATOM 419 CD1 PHE A 29 -4.019 -4.193 -3.669 1.00 0.00 C ATOM 420 CD2 PHE A 29 -4.271 -3.988 -1.305 1.00 0.00 C ATOM 421 CE1 PHE A 29 -3.404 -5.419 -3.500 1.00 0.00 C ATOM 422 CE2 PHE A 29 -3.656 -5.215 -1.133 1.00 0.00 C ATOM 423 CZ PHE A 29 -3.229 -5.933 -2.232 1.00 0.00 C ATOM 0 H PHE A 29 -4.529 0.125 -1.823 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.233 -1.448 -3.515 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.390 -1.721 -1.778 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.064 -2.268 -3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.159 -3.799 -4.665 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.609 -3.434 -0.441 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.061 -5.974 -4.360 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.510 -5.611 -0.139 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.758 -6.896 -2.099 1.00 0.00 H new ATOM 433 N PRO A 30 -5.848 -0.327 -5.272 1.00 0.00 N ATOM 434 CA PRO A 30 -6.346 -0.202 -6.654 1.00 0.00 C ATOM 435 C PRO A 30 -5.342 0.448 -7.605 1.00 0.00 C ATOM 436 O PRO A 30 -5.132 -0.034 -8.722 1.00 0.00 O ATOM 437 CB PRO A 30 -7.583 0.686 -6.517 1.00 0.00 C ATOM 438 CG PRO A 30 -8.022 0.506 -5.110 1.00 0.00 C ATOM 439 CD PRO A 30 -6.766 0.306 -4.308 1.00 0.00 C ATOM 0 HA PRO A 30 -6.544 -1.183 -7.085 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.347 1.729 -6.728 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.364 0.388 -7.217 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.575 1.377 -4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.687 -0.353 -5.015 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.371 1.251 -3.937 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.940 -0.330 -3.440 1.00 0.00 H new ATOM 447 N LEU A 31 -4.709 1.533 -7.166 1.00 0.00 N ATOM 448 CA LEU A 31 -3.758 2.235 -8.030 1.00 0.00 C ATOM 449 C LEU A 31 -2.501 1.402 -8.211 1.00 0.00 C ATOM 450 O LEU A 31 -1.999 1.247 -9.327 1.00 0.00 O ATOM 451 CB LEU A 31 -3.386 3.616 -7.473 1.00 0.00 C ATOM 452 CG LEU A 31 -4.195 4.092 -6.269 1.00 0.00 C ATOM 453 CD1 LEU A 31 -3.272 4.598 -5.172 1.00 0.00 C ATOM 454 CD2 LEU A 31 -5.178 5.173 -6.683 1.00 0.00 C ATOM 0 H LEU A 31 -4.831 1.940 -6.239 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.244 2.383 -8.994 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.332 3.602 -7.195 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.495 4.349 -8.272 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.760 3.246 -5.877 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.867 4.933 -4.322 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.608 3.794 -4.856 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.679 5.431 -5.551 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.746 5.501 -5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.633 6.020 -7.100 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.861 4.775 -7.434 1.00 0.00 H new ATOM 466 N ILE A 32 -2.011 0.834 -7.120 1.00 0.00 N ATOM 467 CA ILE A 32 -0.841 -0.015 -7.190 1.00 0.00 C ATOM 468 C ILE A 32 -1.214 -1.374 -7.761 1.00 0.00 C ATOM 469 O ILE A 32 -0.347 -2.164 -8.113 1.00 0.00 O ATOM 470 CB ILE A 32 -0.171 -0.204 -5.821 1.00 0.00 C ATOM 471 CG1 ILE A 32 -0.634 0.876 -4.838 1.00 0.00 C ATOM 472 CG2 ILE A 32 1.339 -0.170 -5.987 1.00 0.00 C ATOM 473 CD1 ILE A 32 0.068 0.830 -3.499 1.00 0.00 C ATOM 0 H ILE A 32 -2.404 0.946 -6.185 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.125 0.484 -7.844 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.462 -1.172 -5.412 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.473 1.856 -5.288 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.707 0.771 -4.678 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.815 -0.304 -5.016 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.650 -0.972 -6.657 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.637 0.790 -6.408 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.315 1.626 -2.860 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.114 -0.135 -3.026 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.140 0.966 -3.645 1.00 0.00 H new ATOM 485 N GLN A 33 -2.515 -1.645 -7.841 1.00 0.00 N ATOM 486 CA GLN A 33 -2.986 -2.884 -8.444 1.00 0.00 C ATOM 487 C GLN A 33 -2.563 -2.897 -9.900 1.00 0.00 C ATOM 488 O GLN A 33 -2.136 -3.920 -10.434 1.00 0.00 O ATOM 489 CB GLN A 33 -4.504 -3.017 -8.313 1.00 0.00 C ATOM 490 CG GLN A 33 -5.102 -4.120 -9.174 1.00 0.00 C ATOM 491 CD GLN A 33 -5.212 -5.441 -8.437 1.00 0.00 C ATOM 492 OE1 GLN A 33 -6.246 -5.752 -7.848 1.00 0.00 O ATOM 493 NE2 GLN A 33 -4.140 -6.226 -8.468 1.00 0.00 N ATOM 0 H GLN A 33 -3.253 -1.029 -7.499 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.546 -3.736 -7.925 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.754 -3.208 -7.269 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.967 -2.068 -8.583 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -6.092 -3.814 -9.514 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.487 -4.255 -10.064 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.303 -5.927 -8.969 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.154 -7.127 -7.991 1.00 0.00 H new ATOM 502 N ALA A 34 -2.617 -1.722 -10.516 1.00 0.00 N ATOM 503 CA ALA A 34 -2.133 -1.558 -11.876 1.00 0.00 C ATOM 504 C ALA A 34 -0.615 -1.704 -11.882 1.00 0.00 C ATOM 505 O ALA A 34 -0.028 -2.229 -12.828 1.00 0.00 O ATOM 506 CB ALA A 34 -2.548 -0.207 -12.439 1.00 0.00 C ATOM 0 H ALA A 34 -2.991 -0.872 -10.094 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.573 -2.326 -12.512 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.174 -0.107 -13.458 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.635 -0.133 -12.442 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.132 0.588 -11.820 1.00 0.00 H new ATOM 512 N MET A 35 0.000 -1.278 -10.780 1.00 0.00 N ATOM 513 CA MET A 35 1.446 -1.386 -10.599 1.00 0.00 C ATOM 514 C MET A 35 1.779 -2.586 -9.717 1.00 0.00 C ATOM 515 O MET A 35 2.787 -2.594 -9.010 1.00 0.00 O ATOM 516 CB MET A 35 1.993 -0.109 -9.959 1.00 0.00 C ATOM 517 CG MET A 35 1.386 1.157 -10.529 1.00 0.00 C ATOM 518 SD MET A 35 2.088 2.654 -9.815 1.00 0.00 S ATOM 519 CE MET A 35 0.615 3.656 -9.651 1.00 0.00 C ATOM 0 H MET A 35 -0.487 -0.851 -9.992 1.00 0.00 H new ATOM 0 HA MET A 35 1.909 -1.523 -11.576 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.807 -0.141 -8.885 1.00 0.00 H new ATOM 0 HB3 MET A 35 3.074 -0.078 -10.094 1.00 0.00 H new ATOM 0 HG2 MET A 35 1.535 1.171 -11.609 1.00 0.00 H new ATOM 0 HG3 MET A 35 0.310 1.148 -10.356 1.00 0.00 H new ATOM 0 HE1 MET A 35 0.886 4.641 -9.271 1.00 0.00 H new ATOM 0 HE2 MET A 35 0.137 3.762 -10.625 1.00 0.00 H new ATOM 0 HE3 MET A 35 -0.076 3.177 -8.957 1.00 0.00 H new ATOM 529 N HIS A 36 0.906 -3.592 -9.753 1.00 0.00 N ATOM 530 CA HIS A 36 1.058 -4.782 -8.922 1.00 0.00 C ATOM 531 C HIS A 36 2.322 -5.590 -9.254 1.00 0.00 C ATOM 532 O HIS A 36 2.893 -6.204 -8.353 1.00 0.00 O ATOM 533 CB HIS A 36 -0.193 -5.662 -9.021 1.00 0.00 C ATOM 534 CG HIS A 36 -0.082 -6.793 -9.998 1.00 0.00 C ATOM 535 ND1 HIS A 36 -0.434 -6.638 -11.318 1.00 0.00 N ATOM 536 CD2 HIS A 36 0.331 -8.068 -9.797 1.00 0.00 C ATOM 537 CE1 HIS A 36 -0.222 -7.810 -11.889 1.00 0.00 C ATOM 538 NE2 HIS A 36 0.243 -8.706 -11.006 1.00 0.00 N ATOM 0 H HIS A 36 0.082 -3.604 -10.353 1.00 0.00 H new ATOM 0 HA HIS A 36 1.176 -4.438 -7.894 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -0.413 -6.071 -8.035 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.040 -5.037 -9.303 1.00 0.00 H new ATOM 0 HD2 HIS A 36 0.665 -8.498 -8.864 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -0.400 -8.020 -12.933 1.00 0.00 H new ATOM 0 HE2 HIS A 36 0.485 -9.678 -11.198 1.00 0.00 H new ATOM 546 N PRO A 37 2.785 -5.626 -10.534 1.00 0.00 N ATOM 547 CA PRO A 37 3.992 -6.369 -10.908 1.00 0.00 C ATOM 548 C PRO A 37 5.083 -6.271 -9.845 1.00 0.00 C ATOM 549 O PRO A 37 5.884 -7.191 -9.676 1.00 0.00 O ATOM 550 CB PRO A 37 4.426 -5.679 -12.197 1.00 0.00 C ATOM 551 CG PRO A 37 3.147 -5.256 -12.834 1.00 0.00 C ATOM 552 CD PRO A 37 2.189 -4.949 -11.708 1.00 0.00 C ATOM 0 HA PRO A 37 3.808 -7.438 -11.019 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.071 -4.824 -11.993 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.987 -6.356 -12.841 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.299 -4.380 -13.464 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.753 -6.045 -13.475 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.096 -3.875 -11.545 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.189 -5.327 -11.921 1.00 0.00 H new ATOM 560 N THR A 38 5.081 -5.165 -9.107 1.00 0.00 N ATOM 561 CA THR A 38 6.020 -4.972 -8.012 1.00 0.00 C ATOM 562 C THR A 38 5.561 -5.763 -6.789 1.00 0.00 C ATOM 563 O THR A 38 5.967 -6.910 -6.595 1.00 0.00 O ATOM 564 CB THR A 38 6.137 -3.484 -7.667 1.00 0.00 C ATOM 565 OG1 THR A 38 6.259 -2.706 -8.845 1.00 0.00 O ATOM 566 CG2 THR A 38 7.318 -3.161 -6.778 1.00 0.00 C ATOM 0 H THR A 38 4.436 -4.388 -9.250 1.00 0.00 H new ATOM 0 HA THR A 38 7.001 -5.334 -8.321 1.00 0.00 H new ATOM 0 HB THR A 38 5.223 -3.243 -7.125 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.730 -1.886 -8.752 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.338 -2.090 -6.575 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.227 -3.707 -5.839 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.241 -3.453 -7.279 1.00 0.00 H new ATOM 574 N LEU A 39 4.697 -5.152 -5.978 1.00 0.00 N ATOM 575 CA LEU A 39 4.155 -5.813 -4.793 1.00 0.00 C ATOM 576 C LEU A 39 3.039 -4.981 -4.162 1.00 0.00 C ATOM 577 O LEU A 39 3.049 -4.741 -2.954 1.00 0.00 O ATOM 578 CB LEU A 39 5.265 -6.067 -3.770 1.00 0.00 C ATOM 579 CG LEU A 39 5.169 -7.402 -3.028 1.00 0.00 C ATOM 580 CD1 LEU A 39 5.628 -8.544 -3.922 1.00 0.00 C ATOM 581 CD2 LEU A 39 5.988 -7.363 -1.749 1.00 0.00 C ATOM 0 H LEU A 39 4.358 -4.201 -6.121 1.00 0.00 H new ATOM 0 HA LEU A 39 3.734 -6.769 -5.104 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.227 -6.021 -4.281 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.255 -5.260 -3.037 1.00 0.00 H new ATOM 0 HG LEU A 39 4.126 -7.572 -2.762 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.553 -9.485 -3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.997 -8.587 -4.810 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.663 -8.379 -4.220 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.907 -8.321 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.033 -7.169 -1.992 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.613 -6.571 -1.101 1.00 0.00 H new ATOM 593 N ALA A 40 2.080 -4.550 -4.991 1.00 0.00 N ATOM 594 CA ALA A 40 0.955 -3.720 -4.541 1.00 0.00 C ATOM 595 C ALA A 40 0.534 -4.043 -3.106 1.00 0.00 C ATOM 596 O ALA A 40 0.346 -3.142 -2.289 1.00 0.00 O ATOM 597 CB ALA A 40 -0.231 -3.885 -5.486 1.00 0.00 C ATOM 0 H ALA A 40 2.061 -4.765 -5.988 1.00 0.00 H new ATOM 0 HA ALA A 40 1.291 -2.683 -4.555 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.059 -3.265 -5.142 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.059 -3.578 -6.491 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.542 -4.930 -5.501 1.00 0.00 H new ATOM 603 N GLY A 41 0.404 -5.333 -2.810 1.00 0.00 N ATOM 604 CA GLY A 41 -0.013 -5.772 -1.486 1.00 0.00 C ATOM 605 C GLY A 41 0.681 -5.050 -0.346 1.00 0.00 C ATOM 606 O GLY A 41 0.022 -4.454 0.504 1.00 0.00 O ATOM 0 H GLY A 41 0.582 -6.090 -3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.089 -5.629 -1.390 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.176 -6.841 -1.393 1.00 0.00 H new ATOM 610 N LYS A 42 2.006 -5.135 -0.295 1.00 0.00 N ATOM 611 CA LYS A 42 2.758 -4.516 0.794 1.00 0.00 C ATOM 612 C LYS A 42 2.873 -3.007 0.616 1.00 0.00 C ATOM 613 O LYS A 42 3.013 -2.273 1.595 1.00 0.00 O ATOM 614 CB LYS A 42 4.155 -5.134 0.924 1.00 0.00 C ATOM 615 CG LYS A 42 4.842 -4.853 2.262 1.00 0.00 C ATOM 616 CD LYS A 42 3.846 -4.604 3.390 1.00 0.00 C ATOM 617 CE LYS A 42 4.507 -3.925 4.577 1.00 0.00 C ATOM 618 NZ LYS A 42 5.390 -4.857 5.330 1.00 0.00 N ATOM 0 H LYS A 42 2.578 -5.621 -0.986 1.00 0.00 H new ATOM 0 HA LYS A 42 2.201 -4.709 1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.077 -6.213 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.784 -4.755 0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.479 -5.698 2.524 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.492 -3.984 2.157 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.028 -3.984 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.410 -5.551 3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.091 -3.073 4.229 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.740 -3.533 5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.997 -5.017 6.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.451 -5.763 4.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.340 -4.443 5.414 1.00 0.00 H new ATOM 632 N ILE A 43 2.823 -2.542 -0.627 1.00 0.00 N ATOM 633 CA ILE A 43 2.924 -1.113 -0.896 1.00 0.00 C ATOM 634 C ILE A 43 1.829 -0.349 -0.167 1.00 0.00 C ATOM 635 O ILE A 43 2.110 0.555 0.620 1.00 0.00 O ATOM 636 CB ILE A 43 2.843 -0.791 -2.399 1.00 0.00 C ATOM 637 CG1 ILE A 43 3.515 -1.897 -3.223 1.00 0.00 C ATOM 638 CG2 ILE A 43 3.480 0.567 -2.664 1.00 0.00 C ATOM 639 CD1 ILE A 43 3.982 -1.463 -4.595 1.00 0.00 C ATOM 0 H ILE A 43 2.714 -3.126 -1.456 1.00 0.00 H new ATOM 0 HA ILE A 43 3.903 -0.800 -0.532 1.00 0.00 H new ATOM 0 HB ILE A 43 1.798 -0.747 -2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.371 -2.278 -2.666 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.814 -2.724 -3.337 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.422 0.794 -3.728 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.950 1.334 -2.100 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.525 0.546 -2.354 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.444 -2.308 -5.106 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.129 -1.111 -5.175 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.710 -0.658 -4.494 1.00 0.00 H new ATOM 651 N THR A 44 0.578 -0.726 -0.420 1.00 0.00 N ATOM 652 CA THR A 44 -0.555 -0.083 0.228 1.00 0.00 C ATOM 653 C THR A 44 -0.348 -0.033 1.737 1.00 0.00 C ATOM 654 O THR A 44 -0.620 0.981 2.376 1.00 0.00 O ATOM 655 CB THR A 44 -1.854 -0.822 -0.105 1.00 0.00 C ATOM 656 OG1 THR A 44 -2.973 -0.130 0.419 1.00 0.00 O ATOM 657 CG2 THR A 44 -1.899 -2.235 0.431 1.00 0.00 C ATOM 0 H THR A 44 0.327 -1.472 -1.068 1.00 0.00 H new ATOM 0 HA THR A 44 -0.631 0.938 -0.147 1.00 0.00 H new ATOM 0 HB THR A 44 -1.887 -0.864 -1.194 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.793 -0.617 0.194 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.847 -2.698 0.158 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.078 -2.812 0.006 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.804 -2.215 1.517 1.00 0.00 H new ATOM 665 N GLY A 45 0.181 -1.121 2.287 1.00 0.00 N ATOM 666 CA GLY A 45 0.423 -1.199 3.716 1.00 0.00 C ATOM 667 C GLY A 45 1.185 -0.006 4.261 1.00 0.00 C ATOM 668 O GLY A 45 0.641 0.786 5.027 1.00 0.00 O ATOM 0 H GLY A 45 0.448 -1.955 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.532 -1.280 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.982 -2.109 3.934 1.00 0.00 H new ATOM 672 N MET A 46 2.453 0.113 3.884 1.00 0.00 N ATOM 673 CA MET A 46 3.297 1.205 4.375 1.00 0.00 C ATOM 674 C MET A 46 2.672 2.568 4.087 1.00 0.00 C ATOM 675 O MET A 46 2.590 3.419 4.974 1.00 0.00 O ATOM 676 CB MET A 46 4.699 1.142 3.754 1.00 0.00 C ATOM 677 CG MET A 46 5.034 -0.186 3.092 1.00 0.00 C ATOM 678 SD MET A 46 6.571 -0.900 3.707 1.00 0.00 S ATOM 679 CE MET A 46 7.355 -1.389 2.172 1.00 0.00 C ATOM 0 H MET A 46 2.921 -0.528 3.243 1.00 0.00 H new ATOM 0 HA MET A 46 3.381 1.082 5.455 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.791 1.937 3.014 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.437 1.343 4.531 1.00 0.00 H new ATOM 0 HG2 MET A 46 4.218 -0.888 3.262 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.111 -0.041 2.014 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.493 -2.470 2.162 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.725 -1.096 1.332 1.00 0.00 H new ATOM 0 HE3 MET A 46 8.325 -0.899 2.087 1.00 0.00 H new ATOM 689 N LEU A 47 2.251 2.778 2.846 1.00 0.00 N ATOM 690 CA LEU A 47 1.669 4.055 2.444 1.00 0.00 C ATOM 691 C LEU A 47 0.205 4.173 2.868 1.00 0.00 C ATOM 692 O LEU A 47 -0.485 5.113 2.471 1.00 0.00 O ATOM 693 CB LEU A 47 1.791 4.240 0.925 1.00 0.00 C ATOM 694 CG LEU A 47 3.222 4.303 0.370 1.00 0.00 C ATOM 695 CD1 LEU A 47 4.117 5.150 1.262 1.00 0.00 C ATOM 696 CD2 LEU A 47 3.800 2.906 0.211 1.00 0.00 C ATOM 0 H LEU A 47 2.301 2.083 2.101 1.00 0.00 H new ATOM 0 HA LEU A 47 2.226 4.842 2.952 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.268 3.419 0.435 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.274 5.158 0.647 1.00 0.00 H new ATOM 0 HG LEU A 47 3.179 4.773 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.124 5.178 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.720 6.163 1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.149 4.717 2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.814 2.974 -0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.821 2.408 1.180 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.181 2.332 -0.478 1.00 0.00 H new ATOM 708 N LEU A 48 -0.264 3.232 3.686 1.00 0.00 N ATOM 709 CA LEU A 48 -1.645 3.260 4.164 1.00 0.00 C ATOM 710 C LEU A 48 -1.876 4.466 5.065 1.00 0.00 C ATOM 711 O LEU A 48 -3.006 4.924 5.232 1.00 0.00 O ATOM 712 CB LEU A 48 -1.985 1.975 4.926 1.00 0.00 C ATOM 713 CG LEU A 48 -3.358 1.363 4.621 1.00 0.00 C ATOM 714 CD1 LEU A 48 -4.416 2.441 4.474 1.00 0.00 C ATOM 715 CD2 LEU A 48 -3.294 0.511 3.367 1.00 0.00 C ATOM 0 H LEU A 48 0.288 2.446 4.030 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.297 3.335 3.294 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.219 1.231 4.706 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.930 2.183 5.995 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.637 0.727 5.462 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.379 1.979 4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.486 3.010 5.401 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.143 3.109 3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.277 0.085 3.166 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.987 1.128 2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.572 -0.293 3.510 1.00 0.00 H new ATOM 727 N GLU A 49 -0.794 4.992 5.626 1.00 0.00 N ATOM 728 CA GLU A 49 -0.877 6.150 6.506 1.00 0.00 C ATOM 729 C GLU A 49 -1.127 7.428 5.709 1.00 0.00 C ATOM 730 O GLU A 49 -0.863 8.532 6.188 1.00 0.00 O ATOM 731 CB GLU A 49 0.408 6.278 7.321 1.00 0.00 C ATOM 732 CG GLU A 49 0.692 5.063 8.190 1.00 0.00 C ATOM 733 CD GLU A 49 0.736 5.404 9.668 1.00 0.00 C ATOM 734 OE1 GLU A 49 0.123 6.418 10.062 1.00 0.00 O ATOM 735 OE2 GLU A 49 1.382 4.656 10.430 1.00 0.00 O ATOM 0 H GLU A 49 0.151 4.635 5.487 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.718 6.006 7.184 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.246 6.435 6.642 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.341 7.162 7.955 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.076 4.309 8.017 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.644 4.623 7.893 1.00 0.00 H new ATOM 742 N ILE A 50 -1.661 7.271 4.501 1.00 0.00 N ATOM 743 CA ILE A 50 -1.961 8.403 3.636 1.00 0.00 C ATOM 744 C ILE A 50 -3.316 9.017 3.995 1.00 0.00 C ATOM 745 O ILE A 50 -4.105 8.413 4.722 1.00 0.00 O ATOM 746 CB ILE A 50 -1.944 7.981 2.147 1.00 0.00 C ATOM 747 CG1 ILE A 50 -1.314 9.078 1.290 1.00 0.00 C ATOM 748 CG2 ILE A 50 -3.347 7.648 1.649 1.00 0.00 C ATOM 749 CD1 ILE A 50 -0.956 8.621 -0.108 1.00 0.00 C ATOM 0 H ILE A 50 -1.895 6.363 4.099 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.187 9.155 3.790 1.00 0.00 H new ATOM 0 HB ILE A 50 -1.339 7.079 2.060 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.005 9.918 1.223 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.415 9.444 1.786 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -3.301 7.355 0.600 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.756 6.827 2.237 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.988 8.524 1.754 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.514 9.450 -0.660 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.240 7.801 -0.051 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.856 8.282 -0.622 1.00 0.00 H new ATOM 761 N ASP A 51 -3.569 10.225 3.498 1.00 0.00 N ATOM 762 CA ASP A 51 -4.816 10.926 3.782 1.00 0.00 C ATOM 763 C ASP A 51 -5.997 10.276 3.075 1.00 0.00 C ATOM 764 O ASP A 51 -5.834 9.620 2.047 1.00 0.00 O ATOM 765 CB ASP A 51 -4.707 12.386 3.345 1.00 0.00 C ATOM 766 CG ASP A 51 -3.979 13.244 4.360 1.00 0.00 C ATOM 767 OD1 ASP A 51 -4.328 13.174 5.557 1.00 0.00 O ATOM 768 OD2 ASP A 51 -3.060 13.988 3.957 1.00 0.00 O ATOM 0 H ASP A 51 -2.925 10.739 2.896 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.987 10.872 4.857 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.185 12.438 2.390 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.707 12.789 3.184 1.00 0.00 H new ATOM 773 N ASN A 52 -7.191 10.496 3.615 1.00 0.00 N ATOM 774 CA ASN A 52 -8.409 9.979 3.006 1.00 0.00 C ATOM 775 C ASN A 52 -8.952 10.989 2.000 1.00 0.00 C ATOM 776 O ASN A 52 -9.599 10.627 1.017 1.00 0.00 O ATOM 777 CB ASN A 52 -9.461 9.673 4.076 1.00 0.00 C ATOM 778 CG ASN A 52 -9.327 8.269 4.635 1.00 0.00 C ATOM 779 OD1 ASN A 52 -9.983 7.308 3.992 1.00 0.00 O flip ATOM 780 ND2 ASN A 52 -8.641 8.050 5.633 1.00 0.00 N flip ATOM 0 H ASN A 52 -7.340 11.028 4.472 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.174 9.050 2.486 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -9.370 10.394 4.888 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -10.456 9.798 3.649 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.154 8.818 6.096 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.559 7.101 5.997 1.00 0.00 H new ATOM 787 N SER A 53 -8.666 12.263 2.242 1.00 0.00 N ATOM 788 CA SER A 53 -9.078 13.317 1.328 1.00 0.00 C ATOM 789 C SER A 53 -8.205 13.284 0.081 1.00 0.00 C ATOM 790 O SER A 53 -8.650 13.622 -1.017 1.00 0.00 O ATOM 791 CB SER A 53 -8.980 14.684 2.007 1.00 0.00 C ATOM 792 OG SER A 53 -8.726 15.708 1.061 1.00 0.00 O ATOM 0 H SER A 53 -8.152 12.589 3.061 1.00 0.00 H new ATOM 0 HA SER A 53 -10.117 13.151 1.042 1.00 0.00 H new ATOM 0 HB2 SER A 53 -9.908 14.897 2.537 1.00 0.00 H new ATOM 0 HB3 SER A 53 -8.184 14.667 2.751 1.00 0.00 H new ATOM 0 HG SER A 53 -8.670 16.572 1.521 1.00 0.00 H new ATOM 798 N GLU A 54 -6.965 12.845 0.264 1.00 0.00 N ATOM 799 CA GLU A 54 -6.023 12.732 -0.838 1.00 0.00 C ATOM 800 C GLU A 54 -6.278 11.458 -1.632 1.00 0.00 C ATOM 801 O GLU A 54 -5.987 11.396 -2.823 1.00 0.00 O ATOM 802 CB GLU A 54 -4.586 12.743 -0.314 1.00 0.00 C ATOM 803 CG GLU A 54 -4.050 14.139 -0.045 1.00 0.00 C ATOM 804 CD GLU A 54 -3.174 14.656 -1.171 1.00 0.00 C ATOM 805 OE1 GLU A 54 -2.673 13.830 -1.962 1.00 0.00 O ATOM 806 OE2 GLU A 54 -2.990 15.888 -1.261 1.00 0.00 O ATOM 0 H GLU A 54 -6.590 12.561 1.169 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.164 13.588 -1.497 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.539 12.161 0.606 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.940 12.247 -1.038 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.886 14.823 0.103 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.477 14.131 0.882 1.00 0.00 H new ATOM 813 N LEU A 55 -6.838 10.447 -0.970 1.00 0.00 N ATOM 814 CA LEU A 55 -7.134 9.183 -1.634 1.00 0.00 C ATOM 815 C LEU A 55 -8.083 9.416 -2.800 1.00 0.00 C ATOM 816 O LEU A 55 -7.851 8.935 -3.909 1.00 0.00 O ATOM 817 CB LEU A 55 -7.720 8.166 -0.639 1.00 0.00 C ATOM 818 CG LEU A 55 -9.242 8.209 -0.425 1.00 0.00 C ATOM 819 CD1 LEU A 55 -9.977 7.437 -1.512 1.00 0.00 C ATOM 820 CD2 LEU A 55 -9.597 7.647 0.942 1.00 0.00 C ATOM 0 H LEU A 55 -7.093 10.479 0.017 1.00 0.00 H new ATOM 0 HA LEU A 55 -6.205 8.767 -2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -7.452 7.165 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.236 8.316 0.326 1.00 0.00 H new ATOM 0 HG LEU A 55 -9.557 9.251 -0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -11.051 7.487 -1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.752 7.875 -2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.655 6.396 -1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -10.678 7.683 1.081 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -9.257 6.614 1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.112 8.241 1.717 1.00 0.00 H new ATOM 832 N LEU A 56 -9.132 10.188 -2.550 1.00 0.00 N ATOM 833 CA LEU A 56 -10.107 10.504 -3.584 1.00 0.00 C ATOM 834 C LEU A 56 -9.459 11.319 -4.696 1.00 0.00 C ATOM 835 O LEU A 56 -9.702 11.083 -5.882 1.00 0.00 O ATOM 836 CB LEU A 56 -11.286 11.275 -2.984 1.00 0.00 C ATOM 837 CG LEU A 56 -12.660 10.915 -3.558 1.00 0.00 C ATOM 838 CD1 LEU A 56 -12.784 11.399 -4.996 1.00 0.00 C ATOM 839 CD2 LEU A 56 -12.895 9.414 -3.475 1.00 0.00 C ATOM 0 H LEU A 56 -9.329 10.606 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 56 -10.477 9.570 -4.007 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -11.303 11.102 -1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -11.116 12.341 -3.133 1.00 0.00 H new ATOM 0 HG LEU A 56 -13.423 11.416 -2.963 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -13.767 11.134 -5.386 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -12.661 12.482 -5.027 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -12.013 10.929 -5.606 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -13.876 9.176 -3.887 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -12.126 8.893 -4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.852 9.096 -2.433 1.00 0.00 H new ATOM 851 N HIS A 57 -8.615 12.266 -4.303 1.00 0.00 N ATOM 852 CA HIS A 57 -7.921 13.123 -5.259 1.00 0.00 C ATOM 853 C HIS A 57 -6.966 12.315 -6.136 1.00 0.00 C ATOM 854 O HIS A 57 -6.716 12.672 -7.287 1.00 0.00 O ATOM 855 CB HIS A 57 -7.148 14.217 -4.519 1.00 0.00 C ATOM 856 CG HIS A 57 -6.502 15.219 -5.426 1.00 0.00 C ATOM 857 ND1 HIS A 57 -7.075 15.579 -6.621 1.00 0.00 N ATOM 858 CD2 HIS A 57 -5.341 15.902 -5.266 1.00 0.00 C ATOM 859 CE1 HIS A 57 -6.259 16.467 -7.162 1.00 0.00 C ATOM 860 NE2 HIS A 57 -5.196 16.693 -6.375 1.00 0.00 N ATOM 0 H HIS A 57 -8.394 12.461 -3.326 1.00 0.00 H new ATOM 0 HA HIS A 57 -8.670 13.582 -5.905 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -7.828 14.737 -3.844 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -6.380 13.752 -3.901 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.663 15.835 -4.428 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -6.426 16.948 -8.114 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -4.425 17.333 -6.566 1.00 0.00 H new ATOM 868 N MET A 58 -6.428 11.232 -5.585 1.00 0.00 N ATOM 869 CA MET A 58 -5.496 10.384 -6.320 1.00 0.00 C ATOM 870 C MET A 58 -6.192 9.701 -7.493 1.00 0.00 C ATOM 871 O MET A 58 -5.668 9.674 -8.608 1.00 0.00 O ATOM 872 CB MET A 58 -4.883 9.339 -5.387 1.00 0.00 C ATOM 873 CG MET A 58 -3.842 9.900 -4.425 1.00 0.00 C ATOM 874 SD MET A 58 -3.684 11.697 -4.505 1.00 0.00 S ATOM 875 CE MET A 58 -2.285 11.874 -5.605 1.00 0.00 C ATOM 0 H MET A 58 -6.621 10.921 -4.633 1.00 0.00 H new ATOM 0 HA MET A 58 -4.700 11.015 -6.716 1.00 0.00 H new ATOM 0 HB2 MET A 58 -5.680 8.870 -4.810 1.00 0.00 H new ATOM 0 HB3 MET A 58 -4.422 8.556 -5.989 1.00 0.00 H new ATOM 0 HG2 MET A 58 -4.106 9.611 -3.408 1.00 0.00 H new ATOM 0 HG3 MET A 58 -2.875 9.448 -4.644 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.751 12.794 -5.369 1.00 0.00 H new ATOM 0 HE2 MET A 58 -1.615 11.023 -5.481 1.00 0.00 H new ATOM 0 HE3 MET A 58 -2.636 11.912 -6.636 1.00 0.00 H new ATOM 885 N LEU A 59 -7.381 9.163 -7.240 1.00 0.00 N ATOM 886 CA LEU A 59 -8.153 8.493 -8.281 1.00 0.00 C ATOM 887 C LEU A 59 -8.602 9.487 -9.346 1.00 0.00 C ATOM 888 O LEU A 59 -8.944 9.102 -10.464 1.00 0.00 O ATOM 889 CB LEU A 59 -9.371 7.788 -7.671 1.00 0.00 C ATOM 890 CG LEU A 59 -9.648 6.372 -8.195 1.00 0.00 C ATOM 891 CD1 LEU A 59 -9.906 6.390 -9.694 1.00 0.00 C ATOM 892 CD2 LEU A 59 -8.494 5.438 -7.861 1.00 0.00 C ATOM 0 H LEU A 59 -7.830 9.178 -6.324 1.00 0.00 H new ATOM 0 HA LEU A 59 -7.513 7.748 -8.753 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -9.235 7.736 -6.591 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -10.253 8.402 -7.853 1.00 0.00 H new ATOM 0 HG LEU A 59 -10.544 5.998 -7.700 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.100 5.375 -10.042 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.771 7.018 -9.907 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -9.032 6.790 -10.209 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -8.712 4.440 -8.242 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -7.579 5.811 -8.322 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -8.363 5.393 -6.780 1.00 0.00 H new ATOM 904 N GLU A 60 -8.580 10.770 -9.001 1.00 0.00 N ATOM 905 CA GLU A 60 -8.989 11.809 -9.936 1.00 0.00 C ATOM 906 C GLU A 60 -7.777 12.481 -10.582 1.00 0.00 C ATOM 907 O GLU A 60 -7.921 13.280 -11.508 1.00 0.00 O ATOM 908 CB GLU A 60 -9.864 12.851 -9.227 1.00 0.00 C ATOM 909 CG GLU A 60 -9.085 14.013 -8.628 1.00 0.00 C ATOM 910 CD GLU A 60 -9.989 15.086 -8.056 1.00 0.00 C ATOM 911 OE1 GLU A 60 -10.591 15.841 -8.848 1.00 0.00 O ATOM 912 OE2 GLU A 60 -10.097 15.172 -6.814 1.00 0.00 O ATOM 0 H GLU A 60 -8.285 11.113 -8.087 1.00 0.00 H new ATOM 0 HA GLU A 60 -9.573 11.339 -10.727 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -10.591 13.243 -9.938 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.427 12.358 -8.434 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.429 13.639 -7.842 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.447 14.452 -9.395 1.00 0.00 H new ATOM 919 N SER A 61 -6.587 12.151 -10.089 1.00 0.00 N ATOM 920 CA SER A 61 -5.354 12.718 -10.622 1.00 0.00 C ATOM 921 C SER A 61 -4.384 11.619 -11.037 1.00 0.00 C ATOM 922 O SER A 61 -3.544 11.204 -10.246 1.00 0.00 O ATOM 923 CB SER A 61 -4.690 13.620 -9.579 1.00 0.00 C ATOM 924 OG SER A 61 -3.986 14.683 -10.197 1.00 0.00 O ATOM 0 H SER A 61 -6.451 11.494 -9.321 1.00 0.00 H new ATOM 0 HA SER A 61 -5.609 13.309 -11.501 1.00 0.00 H new ATOM 0 HB2 SER A 61 -5.448 14.024 -8.908 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.004 13.032 -8.969 1.00 0.00 H new ATOM 0 HG SER A 61 -3.848 15.405 -9.548 1.00 0.00 H new ATOM 930 N PRO A 62 -4.478 11.134 -12.286 1.00 0.00 N ATOM 931 CA PRO A 62 -3.591 10.076 -12.785 1.00 0.00 C ATOM 932 C PRO A 62 -2.122 10.488 -12.746 1.00 0.00 C ATOM 933 O PRO A 62 -1.239 9.655 -12.540 1.00 0.00 O ATOM 934 CB PRO A 62 -4.050 9.864 -14.233 1.00 0.00 C ATOM 935 CG PRO A 62 -4.819 11.093 -14.585 1.00 0.00 C ATOM 936 CD PRO A 62 -5.445 11.568 -13.307 1.00 0.00 C ATOM 0 HA PRO A 62 -3.653 9.176 -12.174 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.199 9.728 -14.900 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -4.671 8.972 -14.323 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -4.164 11.856 -15.006 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -5.579 10.876 -15.335 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -5.581 12.650 -13.301 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -6.427 11.123 -13.148 1.00 0.00 H new ATOM 944 N GLU A 63 -1.869 11.776 -12.956 1.00 0.00 N ATOM 945 CA GLU A 63 -0.506 12.300 -12.953 1.00 0.00 C ATOM 946 C GLU A 63 0.026 12.472 -11.534 1.00 0.00 C ATOM 947 O GLU A 63 1.141 12.048 -11.226 1.00 0.00 O ATOM 948 CB GLU A 63 -0.455 13.641 -13.690 1.00 0.00 C ATOM 949 CG GLU A 63 -0.788 13.534 -15.170 1.00 0.00 C ATOM 950 CD GLU A 63 0.403 13.831 -16.059 1.00 0.00 C ATOM 951 OE1 GLU A 63 1.398 13.078 -15.989 1.00 0.00 O ATOM 952 OE2 GLU A 63 0.342 14.816 -16.824 1.00 0.00 O ATOM 0 H GLU A 63 -2.589 12.477 -13.130 1.00 0.00 H new ATOM 0 HA GLU A 63 0.127 11.577 -13.466 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.153 14.333 -13.218 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.541 14.069 -13.580 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.155 12.530 -15.384 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.596 14.226 -15.408 1.00 0.00 H new ATOM 959 N SER A 64 -0.762 13.116 -10.681 1.00 0.00 N ATOM 960 CA SER A 64 -0.353 13.369 -9.303 1.00 0.00 C ATOM 961 C SER A 64 -0.311 12.079 -8.491 1.00 0.00 C ATOM 962 O SER A 64 0.499 11.935 -7.574 1.00 0.00 O ATOM 963 CB SER A 64 -1.310 14.365 -8.641 1.00 0.00 C ATOM 964 OG SER A 64 -1.256 15.627 -9.281 1.00 0.00 O ATOM 0 H SER A 64 -1.688 13.473 -10.918 1.00 0.00 H new ATOM 0 HA SER A 64 0.652 13.791 -9.327 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.328 13.977 -8.681 1.00 0.00 H new ATOM 0 HB3 SER A 64 -1.052 14.477 -7.588 1.00 0.00 H new ATOM 0 HG SER A 64 -1.877 16.244 -8.841 1.00 0.00 H new ATOM 970 N LEU A 65 -1.195 11.149 -8.827 1.00 0.00 N ATOM 971 CA LEU A 65 -1.288 9.883 -8.116 1.00 0.00 C ATOM 972 C LEU A 65 -0.120 8.963 -8.453 1.00 0.00 C ATOM 973 O LEU A 65 0.671 8.607 -7.581 1.00 0.00 O ATOM 974 CB LEU A 65 -2.612 9.192 -8.452 1.00 0.00 C ATOM 975 CG LEU A 65 -2.554 7.665 -8.529 1.00 0.00 C ATOM 976 CD1 LEU A 65 -2.282 7.078 -7.156 1.00 0.00 C ATOM 977 CD2 LEU A 65 -3.842 7.111 -9.111 1.00 0.00 C ATOM 0 H LEU A 65 -1.861 11.250 -9.593 1.00 0.00 H new ATOM 0 HA LEU A 65 -1.248 10.095 -7.048 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -3.350 9.473 -7.701 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -2.969 9.574 -9.408 1.00 0.00 H new ATOM 0 HG LEU A 65 -1.736 7.380 -9.190 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.243 5.991 -7.226 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -1.328 7.452 -6.783 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.079 7.369 -6.471 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -3.782 6.024 -9.158 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.681 7.401 -8.479 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -3.989 7.510 -10.115 1.00 0.00 H new ATOM 989 N ARG A 66 -0.053 8.538 -9.711 1.00 0.00 N ATOM 990 CA ARG A 66 0.984 7.619 -10.155 1.00 0.00 C ATOM 991 C ARG A 66 2.362 8.088 -9.710 1.00 0.00 C ATOM 992 O ARG A 66 3.253 7.277 -9.468 1.00 0.00 O ATOM 993 CB ARG A 66 0.941 7.472 -11.671 1.00 0.00 C ATOM 994 CG ARG A 66 1.054 6.029 -12.140 1.00 0.00 C ATOM 995 CD ARG A 66 2.064 5.882 -13.264 1.00 0.00 C ATOM 996 NE ARG A 66 3.337 5.347 -12.789 1.00 0.00 N ATOM 997 CZ ARG A 66 4.482 6.025 -12.817 1.00 0.00 C ATOM 998 NH1 ARG A 66 4.512 7.262 -13.295 1.00 0.00 N ATOM 999 NH2 ARG A 66 5.595 5.467 -12.367 1.00 0.00 N ATOM 0 H ARG A 66 -0.708 8.818 -10.441 1.00 0.00 H new ATOM 0 HA ARG A 66 0.795 6.648 -9.697 1.00 0.00 H new ATOM 0 HB2 ARG A 66 0.008 7.896 -12.044 1.00 0.00 H new ATOM 0 HB3 ARG A 66 1.753 8.053 -12.108 1.00 0.00 H new ATOM 0 HG2 ARG A 66 1.347 5.396 -11.302 1.00 0.00 H new ATOM 0 HG3 ARG A 66 0.079 5.679 -12.479 1.00 0.00 H new ATOM 0 HD2 ARG A 66 1.658 5.224 -14.032 1.00 0.00 H new ATOM 0 HD3 ARG A 66 2.230 6.853 -13.731 1.00 0.00 H new ATOM 0 HE ARG A 66 3.349 4.399 -12.414 1.00 0.00 H new ATOM 0 HH11 ARG A 66 3.656 7.696 -13.642 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.391 7.780 -13.315 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.576 4.516 -11.998 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.472 5.988 -12.389 1.00 0.00 H new ATOM 1013 N SER A 67 2.522 9.400 -9.583 1.00 0.00 N ATOM 1014 CA SER A 67 3.784 9.974 -9.128 1.00 0.00 C ATOM 1015 C SER A 67 4.060 9.567 -7.684 1.00 0.00 C ATOM 1016 O SER A 67 5.173 9.166 -7.337 1.00 0.00 O ATOM 1017 CB SER A 67 3.748 11.500 -9.243 1.00 0.00 C ATOM 1018 OG SER A 67 4.958 12.000 -9.782 1.00 0.00 O ATOM 0 H SER A 67 1.795 10.086 -9.788 1.00 0.00 H new ATOM 0 HA SER A 67 4.585 9.593 -9.762 1.00 0.00 H new ATOM 0 HB2 SER A 67 2.913 11.800 -9.876 1.00 0.00 H new ATOM 0 HB3 SER A 67 3.576 11.938 -8.260 1.00 0.00 H new ATOM 0 HG SER A 67 4.908 12.977 -9.847 1.00 0.00 H new ATOM 1024 N LYS A 68 3.024 9.638 -6.854 1.00 0.00 N ATOM 1025 CA LYS A 68 3.141 9.263 -5.451 1.00 0.00 C ATOM 1026 C LYS A 68 3.422 7.775 -5.316 1.00 0.00 C ATOM 1027 O LYS A 68 4.408 7.373 -4.697 1.00 0.00 O ATOM 1028 CB LYS A 68 1.857 9.606 -4.697 1.00 0.00 C ATOM 1029 CG LYS A 68 1.892 10.967 -4.020 1.00 0.00 C ATOM 1030 CD LYS A 68 0.492 11.487 -3.725 1.00 0.00 C ATOM 1031 CE LYS A 68 -0.315 10.499 -2.898 1.00 0.00 C ATOM 1032 NZ LYS A 68 -1.356 11.180 -2.077 1.00 0.00 N ATOM 0 H LYS A 68 2.094 9.952 -7.130 1.00 0.00 H new ATOM 0 HA LYS A 68 3.971 9.824 -5.021 1.00 0.00 H new ATOM 0 HB2 LYS A 68 1.019 9.577 -5.393 1.00 0.00 H new ATOM 0 HB3 LYS A 68 1.672 8.840 -3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.457 10.896 -3.091 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.417 11.677 -4.659 1.00 0.00 H new ATOM 0 HD2 LYS A 68 0.561 12.435 -3.192 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.027 11.685 -4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.791 9.775 -3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.355 9.941 -2.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.021 10.473 -1.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.902 11.681 -1.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.873 11.862 -2.668 1.00 0.00 H new ATOM 1046 N VAL A 69 2.549 6.958 -5.898 1.00 0.00 N ATOM 1047 CA VAL A 69 2.712 5.513 -5.836 1.00 0.00 C ATOM 1048 C VAL A 69 3.973 5.081 -6.579 1.00 0.00 C ATOM 1049 O VAL A 69 4.512 4.004 -6.328 1.00 0.00 O ATOM 1050 CB VAL A 69 1.478 4.779 -6.398 1.00 0.00 C ATOM 1051 CG1 VAL A 69 1.745 3.289 -6.549 1.00 0.00 C ATOM 1052 CG2 VAL A 69 0.279 5.012 -5.492 1.00 0.00 C ATOM 0 H VAL A 69 1.727 7.271 -6.414 1.00 0.00 H new ATOM 0 HA VAL A 69 2.813 5.239 -4.786 1.00 0.00 H new ATOM 0 HB VAL A 69 1.263 5.182 -7.388 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.857 2.799 -6.947 1.00 0.00 H new ATOM 0 HG12 VAL A 69 2.581 3.136 -7.232 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.989 2.863 -5.576 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.589 4.490 -5.896 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.498 4.633 -4.494 1.00 0.00 H new ATOM 0 HG23 VAL A 69 0.067 6.080 -5.436 1.00 0.00 H new ATOM 1062 N ASP A 70 4.469 5.943 -7.466 1.00 0.00 N ATOM 1063 CA ASP A 70 5.711 5.659 -8.175 1.00 0.00 C ATOM 1064 C ASP A 70 6.813 5.394 -7.162 1.00 0.00 C ATOM 1065 O ASP A 70 7.516 4.384 -7.232 1.00 0.00 O ATOM 1066 CB ASP A 70 6.102 6.826 -9.084 1.00 0.00 C ATOM 1067 CG ASP A 70 7.536 6.732 -9.568 1.00 0.00 C ATOM 1068 OD1 ASP A 70 7.865 5.746 -10.262 1.00 0.00 O ATOM 1069 OD2 ASP A 70 8.330 7.643 -9.252 1.00 0.00 O ATOM 0 H ASP A 70 4.034 6.833 -7.707 1.00 0.00 H new ATOM 0 HA ASP A 70 5.566 4.779 -8.802 1.00 0.00 H new ATOM 0 HB2 ASP A 70 5.433 6.852 -9.944 1.00 0.00 H new ATOM 0 HB3 ASP A 70 5.965 7.763 -8.545 1.00 0.00 H new ATOM 1074 N GLU A 71 6.914 6.286 -6.182 1.00 0.00 N ATOM 1075 CA GLU A 71 7.877 6.123 -5.103 1.00 0.00 C ATOM 1076 C GLU A 71 7.494 4.920 -4.253 1.00 0.00 C ATOM 1077 O GLU A 71 8.356 4.204 -3.745 1.00 0.00 O ATOM 1078 CB GLU A 71 7.925 7.383 -4.235 1.00 0.00 C ATOM 1079 CG GLU A 71 9.105 7.418 -3.277 1.00 0.00 C ATOM 1080 CD GLU A 71 9.514 8.831 -2.908 1.00 0.00 C ATOM 1081 OE1 GLU A 71 8.637 9.611 -2.483 1.00 0.00 O ATOM 1082 OE2 GLU A 71 10.713 9.155 -3.042 1.00 0.00 O ATOM 0 H GLU A 71 6.341 7.127 -6.114 1.00 0.00 H new ATOM 0 HA GLU A 71 8.865 5.961 -5.533 1.00 0.00 H new ATOM 0 HB2 GLU A 71 7.968 8.259 -4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 71 7.000 7.455 -3.662 1.00 0.00 H new ATOM 0 HG2 GLU A 71 8.849 6.869 -2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 71 9.953 6.905 -3.731 1.00 0.00 H new ATOM 1089 N ALA A 72 6.188 4.697 -4.123 1.00 0.00 N ATOM 1090 CA ALA A 72 5.667 3.567 -3.364 1.00 0.00 C ATOM 1091 C ALA A 72 6.245 2.255 -3.887 1.00 0.00 C ATOM 1092 O ALA A 72 6.682 1.402 -3.113 1.00 0.00 O ATOM 1093 CB ALA A 72 4.151 3.554 -3.423 1.00 0.00 C ATOM 0 H ALA A 72 5.469 5.290 -4.537 1.00 0.00 H new ATOM 0 HA ALA A 72 5.971 3.674 -2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 72 3.772 2.706 -2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 72 3.762 4.480 -2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 72 3.828 3.467 -4.460 1.00 0.00 H new ATOM 1099 N VAL A 73 6.271 2.113 -5.208 1.00 0.00 N ATOM 1100 CA VAL A 73 6.840 0.929 -5.835 1.00 0.00 C ATOM 1101 C VAL A 73 8.310 0.792 -5.450 1.00 0.00 C ATOM 1102 O VAL A 73 8.827 -0.316 -5.302 1.00 0.00 O ATOM 1103 CB VAL A 73 6.712 0.992 -7.375 1.00 0.00 C ATOM 1104 CG1 VAL A 73 7.688 0.037 -8.047 1.00 0.00 C ATOM 1105 CG2 VAL A 73 5.281 0.700 -7.809 1.00 0.00 C ATOM 0 H VAL A 73 5.905 2.803 -5.863 1.00 0.00 H new ATOM 0 HA VAL A 73 6.284 0.061 -5.480 1.00 0.00 H new ATOM 0 HB VAL A 73 6.965 2.004 -7.692 1.00 0.00 H new ATOM 0 HG11 VAL A 73 7.575 0.103 -9.129 1.00 0.00 H new ATOM 0 HG12 VAL A 73 8.708 0.306 -7.772 1.00 0.00 H new ATOM 0 HG13 VAL A 73 7.481 -0.983 -7.722 1.00 0.00 H new ATOM 0 HG21 VAL A 73 5.213 0.749 -8.896 1.00 0.00 H new ATOM 0 HG22 VAL A 73 4.995 -0.297 -7.473 1.00 0.00 H new ATOM 0 HG23 VAL A 73 4.610 1.438 -7.370 1.00 0.00 H new ATOM 1115 N ALA A 74 8.967 1.932 -5.261 1.00 0.00 N ATOM 1116 CA ALA A 74 10.376 1.953 -4.892 1.00 0.00 C ATOM 1117 C ALA A 74 10.583 1.537 -3.439 1.00 0.00 C ATOM 1118 O ALA A 74 11.573 0.881 -3.113 1.00 0.00 O ATOM 1119 CB ALA A 74 10.966 3.332 -5.139 1.00 0.00 C ATOM 0 H ALA A 74 8.544 2.855 -5.358 1.00 0.00 H new ATOM 0 HA ALA A 74 10.894 1.228 -5.519 1.00 0.00 H new ATOM 0 HB1 ALA A 74 12.019 3.333 -4.859 1.00 0.00 H new ATOM 0 HB2 ALA A 74 10.871 3.584 -6.195 1.00 0.00 H new ATOM 0 HB3 ALA A 74 10.431 4.069 -4.540 1.00 0.00 H new ATOM 1125 N VAL A 75 9.657 1.928 -2.565 1.00 0.00 N ATOM 1126 CA VAL A 75 9.762 1.581 -1.150 1.00 0.00 C ATOM 1127 C VAL A 75 9.821 0.063 -0.980 1.00 0.00 C ATOM 1128 O VAL A 75 10.435 -0.445 -0.042 1.00 0.00 O ATOM 1129 CB VAL A 75 8.601 2.175 -0.310 1.00 0.00 C ATOM 1130 CG1 VAL A 75 8.164 3.518 -0.871 1.00 0.00 C ATOM 1131 CG2 VAL A 75 7.418 1.223 -0.227 1.00 0.00 C ATOM 0 H VAL A 75 8.834 2.479 -2.809 1.00 0.00 H new ATOM 0 HA VAL A 75 10.686 2.022 -0.776 1.00 0.00 H new ATOM 0 HB VAL A 75 8.976 2.323 0.703 1.00 0.00 H new ATOM 0 HG11 VAL A 75 7.349 3.917 -0.267 1.00 0.00 H new ATOM 0 HG12 VAL A 75 9.004 4.212 -0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 75 7.825 3.390 -1.899 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.627 1.677 0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 75 7.044 1.019 -1.230 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.734 0.290 0.239 1.00 0.00 H new ATOM 1141 N LEU A 76 9.202 -0.652 -1.917 1.00 0.00 N ATOM 1142 CA LEU A 76 9.203 -2.114 -1.899 1.00 0.00 C ATOM 1143 C LEU A 76 10.574 -2.657 -2.263 1.00 0.00 C ATOM 1144 O LEU A 76 11.153 -3.459 -1.530 1.00 0.00 O ATOM 1145 CB LEU A 76 8.168 -2.657 -2.884 1.00 0.00 C ATOM 1146 CG LEU A 76 6.743 -2.757 -2.342 1.00 0.00 C ATOM 1147 CD1 LEU A 76 6.616 -3.931 -1.384 1.00 0.00 C ATOM 1148 CD2 LEU A 76 6.343 -1.460 -1.658 1.00 0.00 C ATOM 0 H LEU A 76 8.692 -0.242 -2.700 1.00 0.00 H new ATOM 0 HA LEU A 76 8.950 -2.437 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 76 8.160 -2.018 -3.767 1.00 0.00 H new ATOM 0 HB3 LEU A 76 8.486 -3.647 -3.211 1.00 0.00 H new ATOM 0 HG LEU A 76 6.066 -2.926 -3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 76 5.594 -3.985 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.860 -4.856 -1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.303 -3.795 -0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 76 5.325 -1.548 -1.278 1.00 0.00 H new ATOM 0 HD22 LEU A 76 7.024 -1.260 -0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 76 6.393 -0.640 -2.375 1.00 0.00 H new ATOM 1160 N GLN A 77 11.079 -2.223 -3.412 1.00 0.00 N ATOM 1161 CA GLN A 77 12.384 -2.657 -3.892 1.00 0.00 C ATOM 1162 C GLN A 77 13.440 -2.472 -2.807 1.00 0.00 C ATOM 1163 O GLN A 77 14.346 -3.293 -2.660 1.00 0.00 O ATOM 1164 CB GLN A 77 12.772 -1.874 -5.148 1.00 0.00 C ATOM 1165 CG GLN A 77 12.082 -2.368 -6.409 1.00 0.00 C ATOM 1166 CD GLN A 77 12.398 -3.818 -6.722 1.00 0.00 C ATOM 1167 OE1 GLN A 77 11.497 -4.626 -6.951 1.00 0.00 O ATOM 1168 NE2 GLN A 77 13.681 -4.155 -6.735 1.00 0.00 N ATOM 0 H GLN A 77 10.601 -1.568 -4.031 1.00 0.00 H new ATOM 0 HA GLN A 77 12.327 -3.716 -4.142 1.00 0.00 H new ATOM 0 HB2 GLN A 77 12.530 -0.822 -5.000 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.851 -1.936 -5.286 1.00 0.00 H new ATOM 0 HG2 GLN A 77 11.004 -2.252 -6.297 1.00 0.00 H new ATOM 0 HG3 GLN A 77 12.384 -1.745 -7.251 1.00 0.00 H new ATOM 0 HE21 GLN A 77 14.395 -3.453 -6.540 1.00 0.00 H new ATOM 0 HE22 GLN A 77 13.954 -5.116 -6.941 1.00 0.00 H new ATOM 1177 N ALA A 78 13.305 -1.394 -2.040 1.00 0.00 N ATOM 1178 CA ALA A 78 14.222 -1.113 -0.943 1.00 0.00 C ATOM 1179 C ALA A 78 13.844 -1.913 0.300 1.00 0.00 C ATOM 1180 O ALA A 78 14.691 -2.201 1.146 1.00 0.00 O ATOM 1181 CB ALA A 78 14.237 0.376 -0.634 1.00 0.00 C ATOM 0 H ALA A 78 12.567 -0.700 -2.159 1.00 0.00 H new ATOM 0 HA ALA A 78 15.223 -1.415 -1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 78 14.927 0.570 0.188 1.00 0.00 H new ATOM 0 HB2 ALA A 78 14.560 0.928 -1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 78 13.235 0.699 -0.351 1.00 0.00 H new ATOM 1187 N HIS A 79 12.564 -2.262 0.405 1.00 0.00 N ATOM 1188 CA HIS A 79 12.066 -3.018 1.550 1.00 0.00 C ATOM 1189 C HIS A 79 12.704 -4.403 1.617 1.00 0.00 C ATOM 1190 O HIS A 79 13.136 -4.843 2.681 1.00 0.00 O ATOM 1191 CB HIS A 79 10.539 -3.148 1.485 1.00 0.00 C ATOM 1192 CG HIS A 79 9.932 -3.684 2.743 1.00 0.00 C ATOM 1193 ND1 HIS A 79 9.748 -2.886 3.848 1.00 0.00 N ATOM 1194 CD2 HIS A 79 9.486 -4.935 3.020 1.00 0.00 C ATOM 1195 CE1 HIS A 79 9.199 -3.661 4.766 1.00 0.00 C ATOM 1196 NE2 HIS A 79 9.023 -4.909 4.308 1.00 0.00 N ATOM 0 H HIS A 79 11.853 -2.033 -0.290 1.00 0.00 H new ATOM 0 HA HIS A 79 12.338 -2.471 2.453 1.00 0.00 H new ATOM 0 HB2 HIS A 79 10.108 -2.170 1.271 1.00 0.00 H new ATOM 0 HB3 HIS A 79 10.273 -3.802 0.655 1.00 0.00 H new ATOM 0 HD2 HIS A 79 9.495 -5.785 2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 79 8.927 -3.332 5.758 1.00 0.00 H new ATOM 0 HE2 HIS A 79 8.620 -5.692 4.823 1.00 0.00 H new ATOM 1538 N ASN B 5 10.290 6.482 1.790 1.00 0.00 N ATOM 1539 CA ASN B 5 10.526 7.741 1.094 1.00 0.00 C ATOM 1540 C ASN B 5 9.235 8.545 0.968 1.00 0.00 C ATOM 1541 O ASN B 5 9.203 9.736 1.275 1.00 0.00 O ATOM 1542 CB ASN B 5 11.114 7.478 -0.294 1.00 0.00 C ATOM 1543 CG ASN B 5 12.279 6.507 -0.254 1.00 0.00 C ATOM 1544 OD1 ASN B 5 13.432 6.908 -0.096 1.00 0.00 O ATOM 1545 ND2 ASN B 5 11.982 5.220 -0.401 1.00 0.00 N ATOM 0 HA ASN B 5 11.239 8.322 1.679 1.00 0.00 H new ATOM 0 HB2 ASN B 5 10.336 7.081 -0.946 1.00 0.00 H new ATOM 0 HB3 ASN B 5 11.445 8.421 -0.730 1.00 0.00 H new ATOM 0 HD21 ASN B 5 12.724 4.520 -0.385 1.00 0.00 H new ATOM 0 HD22 ASN B 5 11.012 4.932 -0.529 1.00 0.00 H new ATOM 1552 N LEU B 6 8.171 7.883 0.521 1.00 0.00 N ATOM 1553 CA LEU B 6 6.876 8.536 0.360 1.00 0.00 C ATOM 1554 C LEU B 6 6.276 8.891 1.718 1.00 0.00 C ATOM 1555 O LEU B 6 6.303 10.049 2.134 1.00 0.00 O ATOM 1556 CB LEU B 6 5.920 7.630 -0.421 1.00 0.00 C ATOM 1557 CG LEU B 6 4.679 8.326 -0.987 1.00 0.00 C ATOM 1558 CD1 LEU B 6 5.070 9.329 -2.063 1.00 0.00 C ATOM 1559 CD2 LEU B 6 3.702 7.302 -1.542 1.00 0.00 C ATOM 0 H LEU B 6 8.180 6.896 0.264 1.00 0.00 H new ATOM 0 HA LEU B 6 7.025 9.459 -0.201 1.00 0.00 H new ATOM 0 HB2 LEU B 6 6.469 7.174 -1.245 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.596 6.820 0.233 1.00 0.00 H new ATOM 0 HG LEU B 6 4.189 8.867 -0.177 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.174 9.813 -2.452 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.732 10.082 -1.635 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.584 8.812 -2.873 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.826 7.814 -1.940 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.183 6.734 -2.338 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.395 6.623 -0.746 1.00 0.00 H new ATOM 1571 N ASN B 7 5.740 7.887 2.409 1.00 0.00 N ATOM 1572 CA ASN B 7 5.147 8.096 3.726 1.00 0.00 C ATOM 1573 C ASN B 7 6.197 7.954 4.823 1.00 0.00 C ATOM 1574 O ASN B 7 6.989 7.011 4.812 1.00 0.00 O ATOM 1575 CB ASN B 7 4.025 7.092 3.975 1.00 0.00 C ATOM 1576 CG ASN B 7 2.876 7.690 4.763 1.00 0.00 C ATOM 1577 OD1 ASN B 7 2.971 7.622 6.086 1.00 0.00 O flip ATOM 1578 ND2 ASN B 7 1.915 8.203 4.190 1.00 0.00 N flip ATOM 0 H ASN B 7 5.705 6.923 2.079 1.00 0.00 H new ATOM 0 HA ASN B 7 4.740 9.107 3.749 1.00 0.00 H new ATOM 0 HB2 ASN B 7 3.653 6.723 3.019 1.00 0.00 H new ATOM 0 HB3 ASN B 7 4.423 6.233 4.515 1.00 0.00 H new ATOM 0 HD21 ASN B 7 1.885 8.233 3.171 1.00 0.00 H new ATOM 0 HD22 ASN B 7 1.148 8.599 4.734 1.00 0.00 H new ATOM 1585 N PRO B 8 6.197 8.865 5.810 1.00 0.00 N ATOM 1586 CA PRO B 8 7.142 8.824 6.922 1.00 0.00 C ATOM 1587 C PRO B 8 6.728 7.812 7.986 1.00 0.00 C ATOM 1588 O PRO B 8 7.440 7.600 8.967 1.00 0.00 O ATOM 1589 CB PRO B 8 7.102 10.251 7.497 1.00 0.00 C ATOM 1590 CG PRO B 8 6.159 11.025 6.626 1.00 0.00 C ATOM 1591 CD PRO B 8 5.299 10.017 5.921 1.00 0.00 C ATOM 0 HA PRO B 8 8.136 8.517 6.597 1.00 0.00 H new ATOM 0 HB2 PRO B 8 6.760 10.244 8.532 1.00 0.00 H new ATOM 0 HB3 PRO B 8 8.095 10.701 7.492 1.00 0.00 H new ATOM 0 HG2 PRO B 8 5.550 11.704 7.223 1.00 0.00 H new ATOM 0 HG3 PRO B 8 6.707 11.636 5.909 1.00 0.00 H new ATOM 0 HD2 PRO B 8 4.401 9.779 6.491 1.00 0.00 H new ATOM 0 HD3 PRO B 8 4.972 10.373 4.944 1.00 0.00 H new ATOM 1599 N ASN B 9 5.566 7.196 7.784 1.00 0.00 N ATOM 1600 CA ASN B 9 5.046 6.210 8.725 1.00 0.00 C ATOM 1601 C ASN B 9 4.784 4.874 8.035 1.00 0.00 C ATOM 1602 O ASN B 9 3.691 4.318 8.133 1.00 0.00 O ATOM 1603 CB ASN B 9 3.755 6.724 9.367 1.00 0.00 C ATOM 1604 CG ASN B 9 3.830 8.196 9.719 1.00 0.00 C ATOM 1605 OD1 ASN B 9 4.802 8.656 10.320 1.00 0.00 O ATOM 1606 ND2 ASN B 9 2.799 8.947 9.345 1.00 0.00 N ATOM 0 H ASN B 9 4.967 7.363 6.976 1.00 0.00 H new ATOM 0 HA ASN B 9 5.798 6.054 9.499 1.00 0.00 H new ATOM 0 HB2 ASN B 9 2.922 6.559 8.684 1.00 0.00 H new ATOM 0 HB3 ASN B 9 3.547 6.148 10.269 1.00 0.00 H new ATOM 0 HD21 ASN B 9 2.793 9.945 9.554 1.00 0.00 H new ATOM 0 HD22 ASN B 9 2.014 8.525 8.849 1.00 0.00 H new ATOM 1613 N ALA B 10 5.784 4.380 7.317 1.00 0.00 N ATOM 1614 CA ALA B 10 5.666 3.111 6.606 1.00 0.00 C ATOM 1615 C ALA B 10 5.379 1.952 7.560 1.00 0.00 C ATOM 1616 O ALA B 10 6.300 1.341 8.104 1.00 0.00 O ATOM 1617 CB ALA B 10 6.930 2.838 5.805 1.00 0.00 C ATOM 0 H ALA B 10 6.689 4.839 7.211 1.00 0.00 H new ATOM 0 HA ALA B 10 4.820 3.191 5.923 1.00 0.00 H new ATOM 0 HB1 ALA B 10 6.830 1.889 5.279 1.00 0.00 H new ATOM 0 HB2 ALA B 10 7.083 3.639 5.082 1.00 0.00 H new ATOM 0 HB3 ALA B 10 7.785 2.791 6.479 1.00 0.00 H new ATOM 1623 N LYS B 11 4.099 1.637 7.739 1.00 0.00 N ATOM 1624 CA LYS B 11 3.691 0.528 8.601 1.00 0.00 C ATOM 1625 C LYS B 11 2.809 -0.448 7.829 1.00 0.00 C ATOM 1626 O LYS B 11 2.151 -0.065 6.867 1.00 0.00 O ATOM 1627 CB LYS B 11 2.942 1.047 9.830 1.00 0.00 C ATOM 1628 CG LYS B 11 3.440 2.393 10.327 1.00 0.00 C ATOM 1629 CD LYS B 11 3.820 2.341 11.798 1.00 0.00 C ATOM 1630 CE LYS B 11 4.682 3.528 12.192 1.00 0.00 C ATOM 1631 NZ LYS B 11 3.940 4.815 12.085 1.00 0.00 N ATOM 0 H LYS B 11 3.325 2.134 7.299 1.00 0.00 H new ATOM 0 HA LYS B 11 4.589 0.007 8.934 1.00 0.00 H new ATOM 0 HB2 LYS B 11 1.882 1.128 9.591 1.00 0.00 H new ATOM 0 HB3 LYS B 11 3.032 0.317 10.634 1.00 0.00 H new ATOM 0 HG2 LYS B 11 4.304 2.702 9.738 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.666 3.146 10.177 1.00 0.00 H new ATOM 0 HD2 LYS B 11 2.917 2.327 12.408 1.00 0.00 H new ATOM 0 HD3 LYS B 11 4.358 1.415 12.004 1.00 0.00 H new ATOM 0 HE2 LYS B 11 5.035 3.397 13.215 1.00 0.00 H new ATOM 0 HE3 LYS B 11 5.564 3.564 11.553 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 4.527 5.514 11.586 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.057 4.664 11.556 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 3.717 5.167 13.038 1.00 0.00 H new ATOM 1645 N GLU B 12 2.798 -1.707 8.257 1.00 0.00 N ATOM 1646 CA GLU B 12 2.002 -2.737 7.589 1.00 0.00 C ATOM 1647 C GLU B 12 0.535 -2.324 7.484 1.00 0.00 C ATOM 1648 O GLU B 12 0.096 -1.382 8.145 1.00 0.00 O ATOM 1649 CB GLU B 12 2.118 -4.064 8.340 1.00 0.00 C ATOM 1650 CG GLU B 12 2.426 -5.249 7.437 1.00 0.00 C ATOM 1651 CD GLU B 12 3.260 -6.309 8.130 1.00 0.00 C ATOM 1652 OE1 GLU B 12 2.731 -6.983 9.038 1.00 0.00 O ATOM 1653 OE2 GLU B 12 4.444 -6.464 7.764 1.00 0.00 O ATOM 0 H GLU B 12 3.329 -2.040 9.061 1.00 0.00 H new ATOM 0 HA GLU B 12 2.393 -2.859 6.579 1.00 0.00 H new ATOM 0 HB2 GLU B 12 2.901 -3.978 9.093 1.00 0.00 H new ATOM 0 HB3 GLU B 12 1.185 -4.255 8.870 1.00 0.00 H new ATOM 0 HG2 GLU B 12 1.491 -5.693 7.095 1.00 0.00 H new ATOM 0 HG3 GLU B 12 2.955 -4.898 6.551 1.00 0.00 H new ATOM 1660 N PHE B 13 -0.218 -3.041 6.653 1.00 0.00 N ATOM 1661 CA PHE B 13 -1.636 -2.749 6.457 1.00 0.00 C ATOM 1662 C PHE B 13 -2.488 -3.498 7.476 1.00 0.00 C ATOM 1663 O PHE B 13 -2.655 -4.714 7.390 1.00 0.00 O ATOM 1664 CB PHE B 13 -2.066 -3.125 5.029 1.00 0.00 C ATOM 1665 CG PHE B 13 -3.427 -2.614 4.611 1.00 0.00 C ATOM 1666 CD1 PHE B 13 -4.276 -1.990 5.518 1.00 0.00 C ATOM 1667 CD2 PHE B 13 -3.855 -2.762 3.298 1.00 0.00 C ATOM 1668 CE1 PHE B 13 -5.517 -1.528 5.123 1.00 0.00 C ATOM 1669 CE2 PHE B 13 -5.095 -2.298 2.900 1.00 0.00 C ATOM 1670 CZ PHE B 13 -5.925 -1.682 3.814 1.00 0.00 C ATOM 0 H PHE B 13 0.130 -3.828 6.105 1.00 0.00 H new ATOM 0 HA PHE B 13 -1.787 -1.679 6.601 1.00 0.00 H new ATOM 0 HB2 PHE B 13 -1.322 -2.743 4.330 1.00 0.00 H new ATOM 0 HB3 PHE B 13 -2.060 -4.211 4.939 1.00 0.00 H new ATOM 0 HD1 PHE B 13 -3.962 -1.865 6.544 1.00 0.00 H new ATOM 0 HD2 PHE B 13 -3.211 -3.246 2.579 1.00 0.00 H new ATOM 0 HE1 PHE B 13 -6.167 -1.047 5.839 1.00 0.00 H new ATOM 0 HE2 PHE B 13 -5.414 -2.418 1.875 1.00 0.00 H new ATOM 0 HZ PHE B 13 -6.894 -1.320 3.505 1.00 0.00 H new ATOM 1733 N LYS B 18 -9.561 2.780 10.025 1.00 0.00 N ATOM 1734 CA LYS B 18 -9.070 3.674 8.980 1.00 0.00 C ATOM 1735 C LYS B 18 -7.650 4.137 9.287 1.00 0.00 C ATOM 1736 O LYS B 18 -7.447 5.163 9.938 1.00 0.00 O ATOM 1737 CB LYS B 18 -9.997 4.884 8.831 1.00 0.00 C ATOM 1738 CG LYS B 18 -10.506 5.432 10.155 1.00 0.00 C ATOM 1739 CD LYS B 18 -12.021 5.346 10.248 1.00 0.00 C ATOM 1740 CE LYS B 18 -12.526 5.861 11.587 1.00 0.00 C ATOM 1741 NZ LYS B 18 -11.732 5.322 12.726 1.00 0.00 N ATOM 0 HA LYS B 18 -9.058 3.122 8.040 1.00 0.00 H new ATOM 0 HB2 LYS B 18 -9.465 5.674 8.301 1.00 0.00 H new ATOM 0 HB3 LYS B 18 -10.849 4.603 8.213 1.00 0.00 H new ATOM 0 HG2 LYS B 18 -10.058 4.874 10.977 1.00 0.00 H new ATOM 0 HG3 LYS B 18 -10.192 6.470 10.265 1.00 0.00 H new ATOM 0 HD2 LYS B 18 -12.470 5.925 9.441 1.00 0.00 H new ATOM 0 HD3 LYS B 18 -12.337 4.312 10.112 1.00 0.00 H new ATOM 0 HE2 LYS B 18 -12.482 6.950 11.597 1.00 0.00 H new ATOM 0 HE3 LYS B 18 -13.573 5.584 11.711 1.00 0.00 H new ATOM 0 HZ1 LYS B 18 -12.255 5.467 13.613 1.00 0.00 H new ATOM 0 HZ2 LYS B 18 -11.567 4.305 12.584 1.00 0.00 H new ATOM 0 HZ3 LYS B 18 -10.819 5.817 12.778 1.00 0.00 H new ATOM 1755 N TYR B 19 -6.671 3.370 8.820 1.00 0.00 N ATOM 1756 CA TYR B 19 -5.267 3.696 9.046 1.00 0.00 C ATOM 1757 C TYR B 19 -4.874 4.964 8.296 1.00 0.00 C ATOM 1758 O TYR B 19 -5.055 5.061 7.082 1.00 0.00 O ATOM 1759 CB TYR B 19 -4.376 2.532 8.603 1.00 0.00 C ATOM 1760 CG TYR B 19 -3.145 2.342 9.463 1.00 0.00 C ATOM 1761 CD1 TYR B 19 -3.247 2.212 10.843 1.00 0.00 C ATOM 1762 CD2 TYR B 19 -1.879 2.284 8.891 1.00 0.00 C ATOM 1763 CE1 TYR B 19 -2.123 2.036 11.628 1.00 0.00 C ATOM 1764 CE2 TYR B 19 -0.752 2.106 9.670 1.00 0.00 C ATOM 1765 CZ TYR B 19 -0.879 1.984 11.037 1.00 0.00 C ATOM 1766 OH TYR B 19 0.242 1.809 11.816 1.00 0.00 O ATOM 0 H TYR B 19 -6.824 2.517 8.282 1.00 0.00 H new ATOM 0 HA TYR B 19 -5.127 3.869 10.113 1.00 0.00 H new ATOM 0 HB2 TYR B 19 -4.962 1.613 8.616 1.00 0.00 H new ATOM 0 HB3 TYR B 19 -4.065 2.697 7.571 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -4.220 2.249 11.310 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.775 2.380 7.820 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.219 1.940 12.699 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.224 2.063 9.210 1.00 0.00 H new ATOM 0 HH TYR B 19 0.703 0.987 11.546 1.00 0.00 H new