USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 467 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 31 GLN : amide:sc= -0.922 X(o=-0.82,f=-0.75) USER MOD Set 1.2: A 38 THR OG1 : rot 24:sc= 0.099 USER MOD Set 2.1: A 25 GLN : amide:sc= -0.0842 K(o=-0.78,f=-3) USER MOD Set 2.2: A 27 GLN : amide:sc= -0.692 K(o=-0.78,f=-1.9) USER MOD Single : A 42 SER OG : rot 40:sc= 0.192 USER MOD Single : A 44 SER OG : rot 180:sc=0.000293 USER MOD Single : A 47 SER OG : rot 180:sc= -0.948 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 141:sc= -0.108 (180deg=-1.3) USER MOD Single : A 54 SER OG : rot 3:sc= 0.377 USER MOD Single : A 55 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 172:sc= 0.957 (180deg=0.833) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -129:sc= -0.89 (180deg=-3.03) USER MOD Single : A 89 SER OG : rot 47:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -2.768 0.824 11.864 1.00 0.00 N ATOM 73 CA GLN A 25 -2.358 0.319 10.558 1.00 0.00 C ATOM 74 C GLN A 25 -3.523 -0.439 9.904 1.00 0.00 C ATOM 75 O GLN A 25 -4.331 -1.086 10.580 1.00 0.00 O ATOM 76 CB GLN A 25 -1.046 -0.537 10.666 1.00 0.00 C ATOM 77 CG GLN A 25 -0.993 -1.564 11.831 1.00 0.00 C ATOM 78 CD GLN A 25 -1.866 -2.811 11.649 1.00 0.00 C ATOM 79 OE1 GLN A 25 -2.080 -3.286 10.532 1.00 0.00 O ATOM 80 NE2 GLN A 25 -2.391 -3.345 12.745 1.00 0.00 N ATOM 0 HA GLN A 25 -2.111 1.157 9.907 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.909 -1.075 9.728 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.200 0.143 10.769 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.041 -1.882 11.966 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.294 -1.061 12.750 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.197 -2.931 13.657 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.988 -4.169 12.675 1.00 0.00 H new ATOM 89 N LEU A 26 -3.594 -0.312 8.581 1.00 0.00 N ATOM 90 CA LEU A 26 -4.675 -0.829 7.746 1.00 0.00 C ATOM 91 C LEU A 26 -4.072 -1.891 6.815 1.00 0.00 C ATOM 92 O LEU A 26 -2.892 -1.805 6.461 1.00 0.00 O ATOM 93 CB LEU A 26 -5.327 0.327 6.912 1.00 0.00 C ATOM 94 CG LEU A 26 -5.843 1.588 7.706 1.00 0.00 C ATOM 95 CD1 LEU A 26 -4.689 2.515 8.153 1.00 0.00 C ATOM 96 CD2 LEU A 26 -6.869 2.387 6.885 1.00 0.00 C ATOM 0 H LEU A 26 -2.875 0.171 8.042 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.458 -1.266 8.365 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.597 0.666 6.177 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.168 -0.090 6.357 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.330 1.205 8.603 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.097 3.368 8.695 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.010 1.963 8.803 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.146 2.868 7.277 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.204 3.249 7.461 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.408 2.727 5.958 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.724 1.751 6.653 1.00 0.00 H new ATOM 108 N GLN A 27 -4.872 -2.887 6.422 1.00 0.00 N ATOM 109 CA GLN A 27 -4.411 -3.966 5.532 1.00 0.00 C ATOM 110 C GLN A 27 -4.889 -3.644 4.109 1.00 0.00 C ATOM 111 O GLN A 27 -6.075 -3.793 3.793 1.00 0.00 O ATOM 112 CB GLN A 27 -4.938 -5.357 6.006 1.00 0.00 C ATOM 113 CG GLN A 27 -4.532 -5.762 7.450 1.00 0.00 C ATOM 114 CD GLN A 27 -5.232 -4.956 8.560 1.00 0.00 C ATOM 115 OE1 GLN A 27 -6.376 -4.525 8.400 1.00 0.00 O ATOM 116 NE2 GLN A 27 -4.550 -4.727 9.675 1.00 0.00 N ATOM 0 H GLN A 27 -5.848 -2.971 6.706 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.323 -4.024 5.553 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.026 -5.358 5.938 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.575 -6.119 5.317 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.752 -6.820 7.593 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.454 -5.644 7.557 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.605 -5.096 9.780 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.971 -4.182 10.427 1.00 0.00 H new ATOM 125 N LEU A 28 -3.963 -3.163 3.265 1.00 0.00 N ATOM 126 CA LEU A 28 -4.277 -2.753 1.882 1.00 0.00 C ATOM 127 C LEU A 28 -3.844 -3.861 0.918 1.00 0.00 C ATOM 128 O LEU A 28 -2.685 -4.301 0.961 1.00 0.00 O ATOM 129 CB LEU A 28 -3.590 -1.406 1.498 1.00 0.00 C ATOM 130 CG LEU A 28 -3.891 -0.153 2.398 1.00 0.00 C ATOM 131 CD1 LEU A 28 -5.389 0.010 2.706 1.00 0.00 C ATOM 132 CD2 LEU A 28 -3.066 -0.153 3.685 1.00 0.00 C ATOM 0 H LEU A 28 -2.981 -3.047 3.517 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.353 -2.594 1.812 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.512 -1.567 1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.877 -1.162 0.475 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.587 0.713 1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.538 0.891 3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.941 0.128 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.750 -0.873 3.232 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.309 0.732 4.273 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.295 -1.048 4.264 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.005 -0.143 3.437 1.00 0.00 H new ATOM 144 N ARG A 29 -4.774 -4.305 0.060 1.00 0.00 N ATOM 145 CA ARG A 29 -4.546 -5.409 -0.876 1.00 0.00 C ATOM 146 C ARG A 29 -4.033 -4.859 -2.211 1.00 0.00 C ATOM 147 O ARG A 29 -4.786 -4.277 -2.988 1.00 0.00 O ATOM 148 CB ARG A 29 -5.840 -6.242 -1.051 1.00 0.00 C ATOM 149 CG ARG A 29 -6.276 -6.960 0.244 1.00 0.00 C ATOM 150 CD ARG A 29 -7.533 -7.818 0.052 1.00 0.00 C ATOM 151 NE ARG A 29 -7.858 -8.581 1.277 1.00 0.00 N ATOM 152 CZ ARG A 29 -8.986 -8.476 2.003 1.00 0.00 C ATOM 153 NH1 ARG A 29 -9.936 -7.600 1.677 1.00 0.00 N ATOM 154 NH2 ARG A 29 -9.153 -9.255 3.066 1.00 0.00 N ATOM 0 H ARG A 29 -5.710 -3.904 -0.002 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.784 -6.077 -0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.645 -5.587 -1.385 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.685 -6.982 -1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.461 -7.592 0.596 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.463 -6.218 1.020 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.375 -7.179 -0.214 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.381 -8.508 -0.778 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.161 -9.250 1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.815 -6.995 0.865 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.784 -7.535 2.239 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.429 -9.925 3.326 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.005 -9.183 3.623 1.00 0.00 H new ATOM 168 N VAL A 30 -2.736 -5.047 -2.441 1.00 0.00 N ATOM 169 CA VAL A 30 -2.017 -4.488 -3.589 1.00 0.00 C ATOM 170 C VAL A 30 -1.882 -5.578 -4.664 1.00 0.00 C ATOM 171 O VAL A 30 -1.352 -6.656 -4.378 1.00 0.00 O ATOM 172 CB VAL A 30 -0.592 -3.972 -3.162 1.00 0.00 C ATOM 173 CG1 VAL A 30 -0.028 -2.990 -4.198 1.00 0.00 C ATOM 174 CG2 VAL A 30 -0.606 -3.348 -1.743 1.00 0.00 C ATOM 0 H VAL A 30 -2.142 -5.602 -1.825 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.576 -3.639 -3.984 1.00 0.00 H new ATOM 0 HB VAL A 30 0.070 -4.837 -3.125 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.957 -2.649 -3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.056 -3.489 -5.164 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.696 -2.134 -4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.396 -3.005 -1.487 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.295 -2.504 -1.724 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.929 -4.097 -1.020 1.00 0.00 H new ATOM 184 N GLN A 31 -2.365 -5.303 -5.891 1.00 0.00 N ATOM 185 CA GLN A 31 -2.445 -6.315 -6.966 1.00 0.00 C ATOM 186 C GLN A 31 -1.840 -5.767 -8.266 1.00 0.00 C ATOM 187 O GLN A 31 -2.096 -4.617 -8.626 1.00 0.00 O ATOM 188 CB GLN A 31 -3.920 -6.733 -7.228 1.00 0.00 C ATOM 189 CG GLN A 31 -4.647 -7.340 -6.013 1.00 0.00 C ATOM 190 CD GLN A 31 -6.081 -7.797 -6.300 1.00 0.00 C ATOM 191 OE1 GLN A 31 -6.560 -8.763 -5.710 1.00 0.00 O ATOM 192 NE2 GLN A 31 -6.792 -7.093 -7.173 1.00 0.00 N ATOM 0 H GLN A 31 -2.708 -4.382 -6.165 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.880 -7.188 -6.640 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.476 -5.858 -7.566 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -3.938 -7.457 -8.043 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -4.073 -8.192 -5.649 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.667 -6.603 -5.211 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.370 -6.296 -7.649 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.760 -7.350 -7.367 1.00 0.00 H new ATOM 201 N GLY A 32 -1.068 -6.616 -8.971 1.00 0.00 N ATOM 202 CA GLY A 32 -0.498 -6.261 -10.280 1.00 0.00 C ATOM 203 C GLY A 32 -1.520 -6.300 -11.410 1.00 0.00 C ATOM 204 O GLY A 32 -2.686 -6.657 -11.187 1.00 0.00 O ATOM 0 H GLY A 32 -0.826 -7.554 -8.653 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.067 -5.261 -10.223 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.317 -6.946 -10.512 1.00 0.00 H new ATOM 302 N THR A 38 -1.447 -11.077 -6.094 1.00 0.00 N ATOM 303 CA THR A 38 -2.116 -10.399 -4.984 1.00 0.00 C ATOM 304 C THR A 38 -1.219 -10.447 -3.739 1.00 0.00 C ATOM 305 O THR A 38 -0.677 -11.502 -3.388 1.00 0.00 O ATOM 306 CB THR A 38 -3.500 -11.072 -4.670 1.00 0.00 C ATOM 307 OG1 THR A 38 -4.297 -11.130 -5.868 1.00 0.00 O ATOM 308 CG2 THR A 38 -4.289 -10.326 -3.568 1.00 0.00 C ATOM 0 HA THR A 38 -2.296 -9.362 -5.267 1.00 0.00 H new ATOM 0 HB THR A 38 -3.290 -12.076 -4.301 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.710 -11.111 -6.653 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.237 -10.834 -3.392 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.706 -10.315 -2.647 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.481 -9.302 -3.888 1.00 0.00 H new ATOM 316 N LEU A 39 -1.074 -9.293 -3.094 1.00 0.00 N ATOM 317 CA LEU A 39 -0.369 -9.137 -1.818 1.00 0.00 C ATOM 318 C LEU A 39 -1.282 -8.312 -0.906 1.00 0.00 C ATOM 319 O LEU A 39 -2.137 -7.573 -1.394 1.00 0.00 O ATOM 320 CB LEU A 39 0.994 -8.397 -2.008 1.00 0.00 C ATOM 321 CG LEU A 39 1.980 -8.445 -0.788 1.00 0.00 C ATOM 322 CD1 LEU A 39 2.546 -9.869 -0.580 1.00 0.00 C ATOM 323 CD2 LEU A 39 3.119 -7.412 -0.929 1.00 0.00 C ATOM 0 H LEU A 39 -1.452 -8.415 -3.451 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.148 -10.115 -1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.499 -8.824 -2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.788 -7.353 -2.242 1.00 0.00 H new ATOM 0 HG LEU A 39 1.406 -8.178 0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.226 -9.870 0.272 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.726 -10.562 -0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.086 -10.180 -1.474 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.779 -7.478 -0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.687 -7.619 -1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.696 -6.409 -0.987 1.00 0.00 H new ATOM 335 N GLU A 40 -1.136 -8.468 0.403 1.00 0.00 N ATOM 336 CA GLU A 40 -1.735 -7.559 1.384 1.00 0.00 C ATOM 337 C GLU A 40 -0.639 -7.170 2.375 1.00 0.00 C ATOM 338 O GLU A 40 0.142 -8.020 2.824 1.00 0.00 O ATOM 339 CB GLU A 40 -2.966 -8.194 2.086 1.00 0.00 C ATOM 340 CG GLU A 40 -2.654 -9.409 2.979 1.00 0.00 C ATOM 341 CD GLU A 40 -3.911 -10.054 3.577 1.00 0.00 C ATOM 342 OE1 GLU A 40 -4.400 -9.574 4.624 1.00 0.00 O ATOM 343 OE2 GLU A 40 -4.422 -11.033 2.990 1.00 0.00 O ATOM 0 H GLU A 40 -0.599 -9.228 0.820 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.119 -6.668 0.888 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.452 -7.431 2.694 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.683 -8.498 1.323 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.114 -10.153 2.394 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.993 -9.098 3.788 1.00 0.00 H new ATOM 350 N VAL A 41 -0.538 -5.880 2.645 1.00 0.00 N ATOM 351 CA VAL A 41 0.489 -5.313 3.523 1.00 0.00 C ATOM 352 C VAL A 41 -0.167 -4.378 4.539 1.00 0.00 C ATOM 353 O VAL A 41 -1.165 -3.710 4.229 1.00 0.00 O ATOM 354 CB VAL A 41 1.590 -4.571 2.662 1.00 0.00 C ATOM 355 CG1 VAL A 41 0.940 -3.646 1.612 1.00 0.00 C ATOM 356 CG2 VAL A 41 2.608 -3.798 3.541 1.00 0.00 C ATOM 0 H VAL A 41 -1.173 -5.181 2.258 1.00 0.00 H new ATOM 0 HA VAL A 41 0.988 -6.110 4.073 1.00 0.00 H new ATOM 0 HB VAL A 41 2.154 -5.341 2.135 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.719 -3.148 1.034 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.314 -4.237 0.944 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.328 -2.898 2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.342 -3.307 2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.082 -3.048 4.132 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.116 -4.495 4.207 1.00 0.00 H new ATOM 366 N SER A 42 0.402 -4.335 5.753 1.00 0.00 N ATOM 367 CA SER A 42 -0.086 -3.460 6.803 1.00 0.00 C ATOM 368 C SER A 42 0.673 -2.122 6.701 1.00 0.00 C ATOM 369 O SER A 42 1.869 -2.031 7.016 1.00 0.00 O ATOM 370 CB SER A 42 0.098 -4.142 8.183 1.00 0.00 C ATOM 371 OG SER A 42 1.428 -4.600 8.372 1.00 0.00 O ATOM 0 H SER A 42 1.205 -4.904 6.022 1.00 0.00 H new ATOM 0 HA SER A 42 -1.152 -3.263 6.690 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.159 -3.437 8.974 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.591 -4.982 8.268 1.00 0.00 H new ATOM 0 HG SER A 42 2.056 -3.936 8.018 1.00 0.00 H new ATOM 377 N LEU A 43 -0.042 -1.108 6.202 1.00 0.00 N ATOM 378 CA LEU A 43 0.450 0.277 6.089 1.00 0.00 C ATOM 379 C LEU A 43 -0.248 1.137 7.138 1.00 0.00 C ATOM 380 O LEU A 43 -1.475 1.117 7.228 1.00 0.00 O ATOM 381 CB LEU A 43 0.172 0.842 4.665 1.00 0.00 C ATOM 382 CG LEU A 43 0.576 2.328 4.422 1.00 0.00 C ATOM 383 CD1 LEU A 43 2.082 2.520 4.609 1.00 0.00 C ATOM 384 CD2 LEU A 43 0.123 2.829 3.034 1.00 0.00 C ATOM 0 H LEU A 43 -0.995 -1.224 5.858 1.00 0.00 H new ATOM 0 HA LEU A 43 1.527 0.291 6.256 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.700 0.221 3.941 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.893 0.738 4.457 1.00 0.00 H new ATOM 0 HG LEU A 43 0.058 2.932 5.167 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.340 3.564 4.434 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.361 2.242 5.626 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.620 1.890 3.901 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.425 3.869 2.906 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.586 2.219 2.258 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.962 2.754 2.956 1.00 0.00 H new ATOM 396 N SER A 44 0.528 1.918 7.902 1.00 0.00 N ATOM 397 CA SER A 44 -0.021 2.787 8.942 1.00 0.00 C ATOM 398 C SER A 44 -0.670 4.016 8.294 1.00 0.00 C ATOM 399 O SER A 44 -0.248 4.452 7.214 1.00 0.00 O ATOM 400 CB SER A 44 1.071 3.222 9.944 1.00 0.00 C ATOM 401 OG SER A 44 0.558 4.111 10.926 1.00 0.00 O ATOM 0 H SER A 44 1.543 1.963 7.815 1.00 0.00 H new ATOM 0 HA SER A 44 -0.775 2.228 9.497 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.488 2.342 10.433 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.887 3.705 9.406 1.00 0.00 H new ATOM 0 HG SER A 44 1.275 4.365 11.544 1.00 0.00 H new ATOM 407 N ARG A 45 -1.670 4.580 8.984 1.00 0.00 N ATOM 408 CA ARG A 45 -2.401 5.774 8.526 1.00 0.00 C ATOM 409 C ARG A 45 -1.515 7.036 8.564 1.00 0.00 C ATOM 410 O ARG A 45 -1.861 8.071 7.977 1.00 0.00 O ATOM 411 CB ARG A 45 -3.678 5.953 9.379 1.00 0.00 C ATOM 412 CG ARG A 45 -3.411 6.182 10.883 1.00 0.00 C ATOM 413 CD ARG A 45 -4.700 6.208 11.712 1.00 0.00 C ATOM 414 NE ARG A 45 -4.442 6.512 13.133 1.00 0.00 N ATOM 415 CZ ARG A 45 -5.266 6.206 14.147 1.00 0.00 C ATOM 416 NH1 ARG A 45 -6.332 5.434 13.951 1.00 0.00 N ATOM 417 NH2 ARG A 45 -4.993 6.645 15.363 1.00 0.00 N ATOM 0 H ARG A 45 -1.998 4.221 9.880 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.688 5.629 7.485 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.245 6.799 8.990 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.305 5.069 9.264 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.759 5.393 11.257 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -2.879 7.124 11.015 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.380 6.954 11.300 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.200 5.243 11.634 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.571 6.991 13.362 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.531 5.067 13.021 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.950 5.210 14.731 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.161 7.212 15.526 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.614 6.417 16.139 1.00 0.00 H new ATOM 431 N ASP A 46 -0.360 6.926 9.247 1.00 0.00 N ATOM 432 CA ASP A 46 0.636 8.002 9.353 1.00 0.00 C ATOM 433 C ASP A 46 1.778 7.763 8.339 1.00 0.00 C ATOM 434 O ASP A 46 2.474 8.699 7.941 1.00 0.00 O ATOM 435 CB ASP A 46 1.193 8.046 10.801 1.00 0.00 C ATOM 436 CG ASP A 46 2.128 9.241 11.062 1.00 0.00 C ATOM 437 OD1 ASP A 46 1.620 10.375 11.221 1.00 0.00 O ATOM 438 OD2 ASP A 46 3.369 9.059 11.104 1.00 0.00 O ATOM 0 H ASP A 46 -0.092 6.077 9.745 1.00 0.00 H new ATOM 0 HA ASP A 46 0.167 8.959 9.124 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.359 8.087 11.502 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.733 7.121 11.003 1.00 0.00 H new ATOM 443 N SER A 47 1.963 6.492 7.930 1.00 0.00 N ATOM 444 CA SER A 47 3.010 6.087 6.992 1.00 0.00 C ATOM 445 C SER A 47 2.555 6.343 5.537 1.00 0.00 C ATOM 446 O SER A 47 1.422 6.009 5.182 1.00 0.00 O ATOM 447 CB SER A 47 3.348 4.596 7.196 1.00 0.00 C ATOM 448 OG SER A 47 3.838 4.349 8.502 1.00 0.00 O ATOM 0 H SER A 47 1.381 5.717 8.248 1.00 0.00 H new ATOM 0 HA SER A 47 3.905 6.680 7.182 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.457 3.993 7.020 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.093 4.287 6.462 1.00 0.00 H new ATOM 0 HG SER A 47 4.041 3.395 8.600 1.00 0.00 H new ATOM 454 N PRO A 48 3.425 6.967 4.685 1.00 0.00 N ATOM 455 CA PRO A 48 3.106 7.233 3.270 1.00 0.00 C ATOM 456 C PRO A 48 3.047 5.964 2.414 1.00 0.00 C ATOM 457 O PRO A 48 3.634 4.936 2.751 1.00 0.00 O ATOM 458 CB PRO A 48 4.237 8.176 2.773 1.00 0.00 C ATOM 459 CG PRO A 48 5.112 8.459 3.954 1.00 0.00 C ATOM 460 CD PRO A 48 4.761 7.469 5.047 1.00 0.00 C ATOM 0 HA PRO A 48 2.113 7.674 3.181 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.808 7.707 1.972 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.821 9.099 2.369 1.00 0.00 H new ATOM 0 HG2 PRO A 48 6.163 8.367 3.680 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.962 9.481 4.303 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.488 6.659 5.095 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.752 7.948 6.026 1.00 0.00 H new ATOM 468 N LEU A 49 2.347 6.087 1.285 1.00 0.00 N ATOM 469 CA LEU A 49 2.198 5.034 0.275 1.00 0.00 C ATOM 470 C LEU A 49 3.552 4.571 -0.278 1.00 0.00 C ATOM 471 O LEU A 49 3.649 3.438 -0.717 1.00 0.00 O ATOM 472 CB LEU A 49 1.236 5.522 -0.868 1.00 0.00 C ATOM 473 CG LEU A 49 -0.295 5.271 -0.642 1.00 0.00 C ATOM 474 CD1 LEU A 49 -0.656 3.788 -0.873 1.00 0.00 C ATOM 475 CD2 LEU A 49 -0.751 5.732 0.754 1.00 0.00 C ATOM 0 H LEU A 49 1.854 6.945 1.040 1.00 0.00 H new ATOM 0 HA LEU A 49 1.752 4.162 0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 49 1.390 6.592 -1.011 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.530 5.031 -1.796 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.830 5.872 -1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.724 3.644 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.405 3.507 -1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.095 3.164 -0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -1.818 5.540 0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.199 5.183 1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.560 6.799 0.865 1.00 0.00 H new ATOM 487 N LYS A 50 4.594 5.441 -0.240 1.00 0.00 N ATOM 488 CA LYS A 50 5.951 5.102 -0.722 1.00 0.00 C ATOM 489 C LYS A 50 6.538 3.870 -0.005 1.00 0.00 C ATOM 490 O LYS A 50 7.206 3.044 -0.636 1.00 0.00 O ATOM 491 CB LYS A 50 6.899 6.351 -0.615 1.00 0.00 C ATOM 492 CG LYS A 50 7.254 6.868 0.815 1.00 0.00 C ATOM 493 CD LYS A 50 8.459 6.138 1.467 1.00 0.00 C ATOM 494 CE LYS A 50 8.761 6.616 2.896 1.00 0.00 C ATOM 495 NZ LYS A 50 9.377 7.966 2.918 1.00 0.00 N ATOM 0 H LYS A 50 4.514 6.391 0.124 1.00 0.00 H new ATOM 0 HA LYS A 50 5.869 4.827 -1.774 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.831 6.110 -1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.437 7.172 -1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.474 7.934 0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.382 6.755 1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.259 5.067 1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.343 6.287 0.847 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.838 6.631 3.475 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.430 5.905 3.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.563 8.247 3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.272 7.948 2.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.729 8.651 2.479 1.00 0.00 H new ATOM 509 N THR A 51 6.295 3.752 1.325 1.00 0.00 N ATOM 510 CA THR A 51 6.844 2.638 2.114 1.00 0.00 C ATOM 511 C THR A 51 6.116 1.316 1.777 1.00 0.00 C ATOM 512 O THR A 51 6.705 0.233 1.844 1.00 0.00 O ATOM 513 CB THR A 51 6.857 2.925 3.657 1.00 0.00 C ATOM 514 OG1 THR A 51 7.700 1.970 4.324 1.00 0.00 O ATOM 515 CG2 THR A 51 5.472 2.882 4.305 1.00 0.00 C ATOM 0 H THR A 51 5.729 4.410 1.861 1.00 0.00 H new ATOM 0 HA THR A 51 7.890 2.531 1.827 1.00 0.00 H new ATOM 0 HB THR A 51 7.237 3.941 3.768 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.706 2.155 5.286 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.563 3.090 5.371 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.830 3.632 3.842 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.035 1.894 4.164 1.00 0.00 H new ATOM 523 N LEU A 52 4.833 1.437 1.389 1.00 0.00 N ATOM 524 CA LEU A 52 4.019 0.323 0.874 1.00 0.00 C ATOM 525 C LEU A 52 4.511 -0.097 -0.528 1.00 0.00 C ATOM 526 O LEU A 52 4.562 -1.290 -0.837 1.00 0.00 O ATOM 527 CB LEU A 52 2.515 0.746 0.858 1.00 0.00 C ATOM 528 CG LEU A 52 1.485 -0.233 0.169 1.00 0.00 C ATOM 529 CD1 LEU A 52 0.127 -0.223 0.903 1.00 0.00 C ATOM 530 CD2 LEU A 52 1.277 0.094 -1.340 1.00 0.00 C ATOM 0 H LEU A 52 4.327 2.322 1.425 1.00 0.00 H new ATOM 0 HA LEU A 52 4.124 -0.544 1.527 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.197 0.895 1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.444 1.713 0.360 1.00 0.00 H new ATOM 0 HG LEU A 52 1.916 -1.232 0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.561 -0.907 0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.269 -0.540 1.936 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.288 0.785 0.887 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.560 -0.607 -1.769 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.897 1.110 -1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.228 0.007 -1.866 1.00 0.00 H new ATOM 542 N MET A 53 4.835 0.916 -1.364 1.00 0.00 N ATOM 543 CA MET A 53 5.371 0.722 -2.733 1.00 0.00 C ATOM 544 C MET A 53 6.618 -0.156 -2.708 1.00 0.00 C ATOM 545 O MET A 53 6.698 -1.159 -3.423 1.00 0.00 O ATOM 546 CB MET A 53 5.722 2.073 -3.418 1.00 0.00 C ATOM 547 CG MET A 53 4.538 2.987 -3.692 1.00 0.00 C ATOM 548 SD MET A 53 5.037 4.490 -4.550 1.00 0.00 S ATOM 549 CE MET A 53 3.461 5.286 -4.792 1.00 0.00 C ATOM 0 H MET A 53 4.732 1.898 -1.107 1.00 0.00 H new ATOM 0 HA MET A 53 4.585 0.233 -3.308 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.434 2.607 -2.789 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.225 1.863 -4.362 1.00 0.00 H new ATOM 0 HG2 MET A 53 3.799 2.455 -4.291 1.00 0.00 H new ATOM 0 HG3 MET A 53 4.056 3.249 -2.750 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.569 6.360 -4.640 1.00 0.00 H new ATOM 0 HE2 MET A 53 3.110 5.096 -5.806 1.00 0.00 H new ATOM 0 HE3 MET A 53 2.739 4.889 -4.078 1.00 0.00 H new ATOM 559 N SER A 54 7.541 0.225 -1.811 1.00 0.00 N ATOM 560 CA SER A 54 8.826 -0.451 -1.648 1.00 0.00 C ATOM 561 C SER A 54 8.598 -1.867 -1.095 1.00 0.00 C ATOM 562 O SER A 54 9.218 -2.813 -1.554 1.00 0.00 O ATOM 563 CB SER A 54 9.762 0.379 -0.737 1.00 0.00 C ATOM 564 OG SER A 54 9.127 0.723 0.483 1.00 0.00 O ATOM 0 H SER A 54 7.411 1.015 -1.178 1.00 0.00 H new ATOM 0 HA SER A 54 9.316 -0.541 -2.617 1.00 0.00 H new ATOM 0 HB2 SER A 54 10.668 -0.190 -0.529 1.00 0.00 H new ATOM 0 HB3 SER A 54 10.068 1.286 -1.258 1.00 0.00 H new ATOM 0 HG SER A 54 8.232 0.324 0.510 1.00 0.00 H new ATOM 570 N HIS A 55 7.623 -2.004 -0.168 1.00 0.00 N ATOM 571 CA HIS A 55 7.333 -3.281 0.511 1.00 0.00 C ATOM 572 C HIS A 55 6.828 -4.327 -0.508 1.00 0.00 C ATOM 573 O HIS A 55 7.305 -5.462 -0.513 1.00 0.00 O ATOM 574 CB HIS A 55 6.283 -3.058 1.640 1.00 0.00 C ATOM 575 CG HIS A 55 6.164 -4.192 2.630 1.00 0.00 C ATOM 576 ND1 HIS A 55 6.545 -4.072 3.950 1.00 0.00 N ATOM 577 CD2 HIS A 55 5.669 -5.451 2.504 1.00 0.00 C ATOM 578 CE1 HIS A 55 6.291 -5.194 4.586 1.00 0.00 C ATOM 579 NE2 HIS A 55 5.761 -6.049 3.735 1.00 0.00 N ATOM 0 H HIS A 55 7.020 -1.236 0.127 1.00 0.00 H new ATOM 0 HA HIS A 55 8.250 -3.660 0.962 1.00 0.00 H new ATOM 0 HB2 HIS A 55 6.541 -2.148 2.181 1.00 0.00 H new ATOM 0 HB3 HIS A 55 5.308 -2.891 1.182 1.00 0.00 H new ATOM 0 HD2 HIS A 55 5.276 -5.898 1.603 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.484 -5.383 5.632 1.00 0.00 H new ATOM 0 HE2 HIS A 55 5.467 -7.000 3.956 1.00 0.00 H new ATOM 588 N TYR A 56 5.845 -3.923 -1.344 1.00 0.00 N ATOM 589 CA TYR A 56 5.268 -4.766 -2.414 1.00 0.00 C ATOM 590 C TYR A 56 6.346 -5.275 -3.385 1.00 0.00 C ATOM 591 O TYR A 56 6.501 -6.486 -3.557 1.00 0.00 O ATOM 592 CB TYR A 56 4.171 -3.982 -3.196 1.00 0.00 C ATOM 593 CG TYR A 56 3.535 -4.763 -4.374 1.00 0.00 C ATOM 594 CD1 TYR A 56 2.526 -5.701 -4.157 1.00 0.00 C ATOM 595 CD2 TYR A 56 3.945 -4.553 -5.703 1.00 0.00 C ATOM 596 CE1 TYR A 56 1.952 -6.401 -5.203 1.00 0.00 C ATOM 597 CE2 TYR A 56 3.373 -5.256 -6.749 1.00 0.00 C ATOM 598 CZ TYR A 56 2.374 -6.176 -6.495 1.00 0.00 C ATOM 599 OH TYR A 56 1.792 -6.868 -7.536 1.00 0.00 O ATOM 0 H TYR A 56 5.427 -2.994 -1.294 1.00 0.00 H new ATOM 0 HA TYR A 56 4.815 -5.634 -1.934 1.00 0.00 H new ATOM 0 HB2 TYR A 56 3.383 -3.695 -2.500 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.607 -3.060 -3.582 1.00 0.00 H new ATOM 0 HD1 TYR A 56 2.185 -5.885 -3.149 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.720 -3.830 -5.911 1.00 0.00 H new ATOM 0 HE1 TYR A 56 1.174 -7.123 -5.007 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.707 -5.086 -7.762 1.00 0.00 H new ATOM 0 HH TYR A 56 2.202 -6.592 -8.382 1.00 0.00 H new ATOM 609 N GLU A 57 7.059 -4.327 -4.020 1.00 0.00 N ATOM 610 CA GLU A 57 8.055 -4.660 -5.060 1.00 0.00 C ATOM 611 C GLU A 57 9.217 -5.520 -4.514 1.00 0.00 C ATOM 612 O GLU A 57 9.755 -6.354 -5.245 1.00 0.00 O ATOM 613 CB GLU A 57 8.572 -3.411 -5.823 1.00 0.00 C ATOM 614 CG GLU A 57 9.232 -2.340 -4.940 1.00 0.00 C ATOM 615 CD GLU A 57 9.718 -1.094 -5.703 1.00 0.00 C ATOM 616 OE1 GLU A 57 8.981 -0.576 -6.576 1.00 0.00 O ATOM 617 OE2 GLU A 57 10.843 -0.623 -5.437 1.00 0.00 O ATOM 0 H GLU A 57 6.966 -3.328 -3.834 1.00 0.00 H new ATOM 0 HA GLU A 57 7.524 -5.271 -5.790 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.292 -3.735 -6.575 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.736 -2.957 -6.356 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.520 -2.028 -4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 57 10.080 -2.787 -4.422 1.00 0.00 H new ATOM 624 N GLU A 58 9.579 -5.333 -3.234 1.00 0.00 N ATOM 625 CA GLU A 58 10.569 -6.196 -2.556 1.00 0.00 C ATOM 626 C GLU A 58 10.007 -7.614 -2.287 1.00 0.00 C ATOM 627 O GLU A 58 10.677 -8.612 -2.582 1.00 0.00 O ATOM 628 CB GLU A 58 11.071 -5.534 -1.242 1.00 0.00 C ATOM 629 CG GLU A 58 11.896 -4.248 -1.463 1.00 0.00 C ATOM 630 CD GLU A 58 12.341 -3.573 -0.153 1.00 0.00 C ATOM 631 OE1 GLU A 58 11.479 -3.025 0.570 1.00 0.00 O ATOM 632 OE2 GLU A 58 13.553 -3.595 0.166 1.00 0.00 O ATOM 0 H GLU A 58 9.202 -4.591 -2.644 1.00 0.00 H new ATOM 0 HA GLU A 58 11.420 -6.309 -3.228 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.212 -5.299 -0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.679 -6.254 -0.694 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.778 -4.489 -2.057 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.304 -3.541 -2.044 1.00 0.00 H new ATOM 639 N ALA A 59 8.769 -7.700 -1.759 1.00 0.00 N ATOM 640 CA ALA A 59 8.152 -8.975 -1.320 1.00 0.00 C ATOM 641 C ALA A 59 7.817 -9.904 -2.502 1.00 0.00 C ATOM 642 O ALA A 59 8.213 -11.073 -2.529 1.00 0.00 O ATOM 643 CB ALA A 59 6.869 -8.661 -0.523 1.00 0.00 C ATOM 0 H ALA A 59 8.166 -6.889 -1.624 1.00 0.00 H new ATOM 0 HA ALA A 59 8.875 -9.500 -0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 59 6.407 -9.592 -0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.120 -8.055 0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.172 -8.114 -1.157 1.00 0.00 H new ATOM 756 N LEU A 67 7.399 -0.404 -10.959 1.00 0.00 N ATOM 757 CA LEU A 67 5.996 -0.315 -11.367 1.00 0.00 C ATOM 758 C LEU A 67 5.295 0.858 -10.674 1.00 0.00 C ATOM 759 O LEU A 67 5.765 1.367 -9.648 1.00 0.00 O ATOM 760 CB LEU A 67 5.249 -1.685 -11.131 1.00 0.00 C ATOM 761 CG LEU A 67 5.673 -2.607 -9.921 1.00 0.00 C ATOM 762 CD1 LEU A 67 7.039 -3.268 -10.130 1.00 0.00 C ATOM 763 CD2 LEU A 67 5.612 -1.877 -8.569 1.00 0.00 C ATOM 0 HA LEU A 67 5.962 -0.116 -12.438 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.188 -1.462 -11.015 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.353 -2.274 -12.042 1.00 0.00 H new ATOM 0 HG LEU A 67 4.931 -3.405 -9.891 1.00 0.00 H new ATOM 0 HD11 LEU A 67 7.278 -3.890 -9.267 1.00 0.00 H new ATOM 0 HD12 LEU A 67 7.010 -3.887 -11.026 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.802 -2.498 -10.245 1.00 0.00 H new ATOM 0 HD21 LEU A 67 5.914 -2.559 -7.774 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.285 -1.020 -8.587 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.594 -1.534 -8.386 1.00 0.00 H new ATOM 775 N SER A 68 4.175 1.285 -11.269 1.00 0.00 N ATOM 776 CA SER A 68 3.361 2.395 -10.763 1.00 0.00 C ATOM 777 C SER A 68 2.225 1.861 -9.872 1.00 0.00 C ATOM 778 O SER A 68 1.870 0.683 -9.944 1.00 0.00 O ATOM 779 CB SER A 68 2.799 3.208 -11.949 1.00 0.00 C ATOM 780 OG SER A 68 3.845 3.642 -12.808 1.00 0.00 O ATOM 0 H SER A 68 3.806 0.866 -12.122 1.00 0.00 H new ATOM 0 HA SER A 68 3.983 3.052 -10.155 1.00 0.00 H new ATOM 0 HB2 SER A 68 2.092 2.598 -12.511 1.00 0.00 H new ATOM 0 HB3 SER A 68 2.249 4.071 -11.575 1.00 0.00 H new ATOM 0 HG SER A 68 3.466 4.153 -13.553 1.00 0.00 H new ATOM 786 N PHE A 69 1.671 2.744 -9.032 1.00 0.00 N ATOM 787 CA PHE A 69 0.613 2.407 -8.060 1.00 0.00 C ATOM 788 C PHE A 69 -0.588 3.323 -8.281 1.00 0.00 C ATOM 789 O PHE A 69 -0.432 4.546 -8.420 1.00 0.00 O ATOM 790 CB PHE A 69 1.148 2.505 -6.604 1.00 0.00 C ATOM 791 CG PHE A 69 2.112 1.373 -6.229 1.00 0.00 C ATOM 792 CD1 PHE A 69 3.430 1.378 -6.681 1.00 0.00 C ATOM 793 CD2 PHE A 69 1.697 0.302 -5.437 1.00 0.00 C ATOM 794 CE1 PHE A 69 4.292 0.351 -6.361 1.00 0.00 C ATOM 795 CE2 PHE A 69 2.567 -0.725 -5.118 1.00 0.00 C ATOM 796 CZ PHE A 69 3.862 -0.699 -5.579 1.00 0.00 C ATOM 0 H PHE A 69 1.945 3.726 -9.005 1.00 0.00 H new ATOM 0 HA PHE A 69 0.296 1.376 -8.214 1.00 0.00 H new ATOM 0 HB2 PHE A 69 1.655 3.461 -6.475 1.00 0.00 H new ATOM 0 HB3 PHE A 69 0.304 2.497 -5.914 1.00 0.00 H new ATOM 0 HD1 PHE A 69 3.781 2.198 -7.290 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.682 0.274 -5.068 1.00 0.00 H new ATOM 0 HE1 PHE A 69 5.309 0.369 -6.725 1.00 0.00 H new ATOM 0 HE2 PHE A 69 2.229 -1.548 -4.506 1.00 0.00 H new ATOM 0 HZ PHE A 69 4.541 -1.500 -5.329 1.00 0.00 H new ATOM 806 N PHE A 70 -1.788 2.712 -8.345 1.00 0.00 N ATOM 807 CA PHE A 70 -3.066 3.411 -8.539 1.00 0.00 C ATOM 808 C PHE A 70 -4.129 2.884 -7.546 1.00 0.00 C ATOM 809 O PHE A 70 -4.499 1.715 -7.566 1.00 0.00 O ATOM 810 CB PHE A 70 -3.555 3.259 -10.004 1.00 0.00 C ATOM 811 CG PHE A 70 -2.685 3.961 -11.061 1.00 0.00 C ATOM 812 CD1 PHE A 70 -1.547 3.344 -11.588 1.00 0.00 C ATOM 813 CD2 PHE A 70 -3.018 5.226 -11.545 1.00 0.00 C ATOM 814 CE1 PHE A 70 -0.778 3.971 -12.552 1.00 0.00 C ATOM 815 CE2 PHE A 70 -2.250 5.846 -12.514 1.00 0.00 C ATOM 816 CZ PHE A 70 -1.132 5.218 -13.018 1.00 0.00 C ATOM 0 H PHE A 70 -1.894 1.701 -8.261 1.00 0.00 H new ATOM 0 HA PHE A 70 -2.912 4.472 -8.342 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -3.605 2.197 -10.245 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -4.570 3.650 -10.074 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -1.264 2.363 -11.237 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -3.891 5.730 -11.156 1.00 0.00 H new ATOM 0 HE1 PHE A 70 0.103 3.481 -12.940 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -2.527 6.825 -12.876 1.00 0.00 H new ATOM 0 HZ PHE A 70 -0.535 5.702 -13.776 1.00 0.00 H new ATOM 826 N PHE A 71 -4.585 3.786 -6.675 1.00 0.00 N ATOM 827 CA PHE A 71 -5.666 3.546 -5.702 1.00 0.00 C ATOM 828 C PHE A 71 -6.956 4.100 -6.322 1.00 0.00 C ATOM 829 O PHE A 71 -7.093 5.311 -6.445 1.00 0.00 O ATOM 830 CB PHE A 71 -5.305 4.220 -4.326 1.00 0.00 C ATOM 831 CG PHE A 71 -6.491 4.710 -3.482 1.00 0.00 C ATOM 832 CD1 PHE A 71 -7.370 3.817 -2.871 1.00 0.00 C ATOM 833 CD2 PHE A 71 -6.741 6.078 -3.334 1.00 0.00 C ATOM 834 CE1 PHE A 71 -8.445 4.276 -2.132 1.00 0.00 C ATOM 835 CE2 PHE A 71 -7.818 6.528 -2.598 1.00 0.00 C ATOM 836 CZ PHE A 71 -8.670 5.628 -2.000 1.00 0.00 C ATOM 0 H PHE A 71 -4.206 4.731 -6.621 1.00 0.00 H new ATOM 0 HA PHE A 71 -5.802 2.485 -5.490 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -4.734 3.505 -3.733 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -4.649 5.068 -4.521 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -7.210 2.754 -2.976 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -6.081 6.793 -3.803 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -9.111 3.571 -1.656 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -7.993 7.588 -2.491 1.00 0.00 H new ATOM 0 HZ PHE A 71 -9.515 5.982 -1.427 1.00 0.00 H new ATOM 846 N ASP A 72 -7.888 3.210 -6.717 1.00 0.00 N ATOM 847 CA ASP A 72 -9.104 3.576 -7.496 1.00 0.00 C ATOM 848 C ASP A 72 -8.729 4.407 -8.760 1.00 0.00 C ATOM 849 O ASP A 72 -9.388 5.392 -9.118 1.00 0.00 O ATOM 850 CB ASP A 72 -10.113 4.326 -6.565 1.00 0.00 C ATOM 851 CG ASP A 72 -11.541 4.423 -7.137 1.00 0.00 C ATOM 852 OD1 ASP A 72 -12.282 3.414 -7.069 1.00 0.00 O ATOM 853 OD2 ASP A 72 -11.932 5.495 -7.656 1.00 0.00 O ATOM 0 H ASP A 72 -7.825 2.214 -6.508 1.00 0.00 H new ATOM 0 HA ASP A 72 -9.590 2.670 -7.858 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -10.152 3.815 -5.603 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -9.739 5.332 -6.377 1.00 0.00 H new ATOM 858 N GLY A 73 -7.630 3.987 -9.410 1.00 0.00 N ATOM 859 CA GLY A 73 -7.097 4.672 -10.601 1.00 0.00 C ATOM 860 C GLY A 73 -6.415 6.020 -10.312 1.00 0.00 C ATOM 861 O GLY A 73 -6.035 6.732 -11.246 1.00 0.00 O ATOM 0 H GLY A 73 -7.089 3.169 -9.128 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -6.379 4.014 -11.092 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -7.913 4.836 -11.305 1.00 0.00 H new ATOM 865 N THR A 74 -6.260 6.366 -9.024 1.00 0.00 N ATOM 866 CA THR A 74 -5.563 7.585 -8.577 1.00 0.00 C ATOM 867 C THR A 74 -4.063 7.294 -8.427 1.00 0.00 C ATOM 868 O THR A 74 -3.677 6.456 -7.611 1.00 0.00 O ATOM 869 CB THR A 74 -6.157 8.098 -7.221 1.00 0.00 C ATOM 870 OG1 THR A 74 -7.562 8.346 -7.382 1.00 0.00 O ATOM 871 CG2 THR A 74 -5.466 9.373 -6.702 1.00 0.00 C ATOM 0 H THR A 74 -6.619 5.801 -8.254 1.00 0.00 H new ATOM 0 HA THR A 74 -5.704 8.366 -9.324 1.00 0.00 H new ATOM 0 HB THR A 74 -5.982 7.319 -6.479 1.00 0.00 H new ATOM 0 HG1 THR A 74 -7.937 8.665 -6.535 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.923 9.677 -5.760 1.00 0.00 H new ATOM 0 HG22 THR A 74 -4.406 9.174 -6.543 1.00 0.00 H new ATOM 0 HG23 THR A 74 -5.579 10.172 -7.435 1.00 0.00 H new ATOM 879 N LYS A 75 -3.234 7.980 -9.232 1.00 0.00 N ATOM 880 CA LYS A 75 -1.775 7.811 -9.200 1.00 0.00 C ATOM 881 C LYS A 75 -1.209 8.330 -7.869 1.00 0.00 C ATOM 882 O LYS A 75 -1.278 9.531 -7.576 1.00 0.00 O ATOM 883 CB LYS A 75 -1.111 8.519 -10.416 1.00 0.00 C ATOM 884 CG LYS A 75 0.440 8.484 -10.452 1.00 0.00 C ATOM 885 CD LYS A 75 1.047 7.070 -10.284 1.00 0.00 C ATOM 886 CE LYS A 75 2.583 7.082 -10.383 1.00 0.00 C ATOM 887 NZ LYS A 75 3.219 8.060 -9.452 1.00 0.00 N ATOM 0 H LYS A 75 -3.556 8.663 -9.918 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.543 6.748 -9.274 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.488 8.060 -11.330 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.433 9.560 -10.426 1.00 0.00 H new ATOM 0 HG2 LYS A 75 0.780 8.903 -11.399 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.825 9.129 -9.662 1.00 0.00 H new ATOM 0 HD2 LYS A 75 0.750 6.661 -9.318 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.640 6.408 -11.049 1.00 0.00 H new ATOM 0 HE2 LYS A 75 2.963 6.083 -10.168 1.00 0.00 H new ATOM 0 HE3 LYS A 75 2.874 7.320 -11.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 4.251 7.930 -9.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 2.989 9.028 -9.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 2.861 7.905 -8.488 1.00 0.00 H new ATOM 901 N LEU A 76 -0.671 7.397 -7.068 1.00 0.00 N ATOM 902 CA LEU A 76 0.020 7.720 -5.818 1.00 0.00 C ATOM 903 C LEU A 76 1.455 8.162 -6.156 1.00 0.00 C ATOM 904 O LEU A 76 2.185 7.429 -6.832 1.00 0.00 O ATOM 905 CB LEU A 76 0.046 6.503 -4.836 1.00 0.00 C ATOM 906 CG LEU A 76 -1.326 5.841 -4.468 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.441 6.889 -4.280 1.00 0.00 C ATOM 908 CD2 LEU A 76 -1.735 4.764 -5.462 1.00 0.00 C ATOM 0 H LEU A 76 -0.705 6.398 -7.272 1.00 0.00 H new ATOM 0 HA LEU A 76 -0.519 8.523 -5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 76 0.685 5.734 -5.270 1.00 0.00 H new ATOM 0 HB3 LEU A 76 0.522 6.828 -3.911 1.00 0.00 H new ATOM 0 HG LEU A 76 -1.180 5.347 -3.508 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.374 6.386 -4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -2.167 7.572 -3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -2.572 7.451 -5.205 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -2.692 4.337 -5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -1.829 5.202 -6.455 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -0.978 3.980 -5.481 1.00 0.00 H new ATOM 920 N SER A 77 1.830 9.364 -5.718 1.00 0.00 N ATOM 921 CA SER A 77 3.186 9.913 -5.893 1.00 0.00 C ATOM 922 C SER A 77 4.176 9.243 -4.918 1.00 0.00 C ATOM 923 O SER A 77 5.367 9.100 -5.212 1.00 0.00 O ATOM 924 CB SER A 77 3.149 11.442 -5.645 1.00 0.00 C ATOM 925 OG SER A 77 2.036 12.042 -6.301 1.00 0.00 O ATOM 0 H SER A 77 1.198 9.995 -5.226 1.00 0.00 H new ATOM 0 HA SER A 77 3.524 9.712 -6.910 1.00 0.00 H new ATOM 0 HB2 SER A 77 3.093 11.638 -4.574 1.00 0.00 H new ATOM 0 HB3 SER A 77 4.074 11.894 -6.004 1.00 0.00 H new ATOM 0 HG SER A 77 2.035 13.006 -6.127 1.00 0.00 H new ATOM 931 N GLY A 78 3.640 8.833 -3.755 1.00 0.00 N ATOM 932 CA GLY A 78 4.412 8.265 -2.661 1.00 0.00 C ATOM 933 C GLY A 78 4.174 8.999 -1.345 1.00 0.00 C ATOM 934 O GLY A 78 4.085 8.370 -0.297 1.00 0.00 O ATOM 0 H GLY A 78 2.641 8.892 -3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 78 4.150 7.214 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 78 5.473 8.303 -2.909 1.00 0.00 H new ATOM 938 N ARG A 79 4.042 10.339 -1.420 1.00 0.00 N ATOM 939 CA ARG A 79 4.007 11.241 -0.233 1.00 0.00 C ATOM 940 C ARG A 79 2.601 11.430 0.352 1.00 0.00 C ATOM 941 O ARG A 79 2.437 12.187 1.318 1.00 0.00 O ATOM 942 CB ARG A 79 4.612 12.618 -0.613 1.00 0.00 C ATOM 943 CG ARG A 79 6.124 12.597 -0.906 1.00 0.00 C ATOM 944 CD ARG A 79 6.655 13.990 -1.295 1.00 0.00 C ATOM 945 NE ARG A 79 6.229 15.036 -0.342 1.00 0.00 N ATOM 946 CZ ARG A 79 6.178 16.351 -0.598 1.00 0.00 C ATOM 947 NH1 ARG A 79 6.666 16.853 -1.731 1.00 0.00 N ATOM 948 NH2 ARG A 79 5.646 17.163 0.303 1.00 0.00 N ATOM 0 H ARG A 79 3.956 10.836 -2.307 1.00 0.00 H new ATOM 0 HA ARG A 79 4.600 10.762 0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 79 4.091 12.999 -1.491 1.00 0.00 H new ATOM 0 HB3 ARG A 79 4.423 13.320 0.199 1.00 0.00 H new ATOM 0 HG2 ARG A 79 6.659 12.237 -0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 79 6.327 11.893 -1.713 1.00 0.00 H new ATOM 0 HD2 ARG A 79 7.744 13.963 -1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 79 6.302 14.246 -2.294 1.00 0.00 H new ATOM 0 HE ARG A 79 5.950 14.731 0.591 1.00 0.00 H new ATOM 0 HH11 ARG A 79 7.088 16.234 -2.423 1.00 0.00 H new ATOM 0 HH12 ARG A 79 6.617 17.857 -1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 79 5.282 16.786 1.178 1.00 0.00 H new ATOM 0 HH22 ARG A 79 5.600 18.166 0.122 1.00 0.00 H new ATOM 962 N GLU A 80 1.596 10.751 -0.206 1.00 0.00 N ATOM 963 CA GLU A 80 0.252 10.736 0.368 1.00 0.00 C ATOM 964 C GLU A 80 0.174 9.574 1.348 1.00 0.00 C ATOM 965 O GLU A 80 0.824 8.550 1.176 1.00 0.00 O ATOM 966 CB GLU A 80 -0.875 10.634 -0.714 1.00 0.00 C ATOM 967 CG GLU A 80 -0.642 9.622 -1.861 1.00 0.00 C ATOM 968 CD GLU A 80 0.130 10.221 -3.048 1.00 0.00 C ATOM 969 OE1 GLU A 80 1.362 10.308 -2.979 1.00 0.00 O ATOM 970 OE2 GLU A 80 -0.491 10.628 -4.053 1.00 0.00 O ATOM 0 H GLU A 80 1.691 10.202 -1.060 1.00 0.00 H new ATOM 0 HA GLU A 80 0.080 11.684 0.878 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -1.807 10.372 -0.212 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -1.016 11.621 -1.154 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -0.092 8.764 -1.474 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -1.605 9.252 -2.212 1.00 0.00 H new ATOM 977 N LEU A 81 -0.615 9.777 2.376 1.00 0.00 N ATOM 978 CA LEU A 81 -0.910 8.795 3.415 1.00 0.00 C ATOM 979 C LEU A 81 -2.248 8.113 3.069 1.00 0.00 C ATOM 980 O LEU A 81 -3.036 8.697 2.317 1.00 0.00 O ATOM 981 CB LEU A 81 -0.985 9.566 4.764 1.00 0.00 C ATOM 982 CG LEU A 81 0.179 10.590 5.013 1.00 0.00 C ATOM 983 CD1 LEU A 81 -0.048 11.445 6.268 1.00 0.00 C ATOM 984 CD2 LEU A 81 1.550 9.895 5.072 1.00 0.00 C ATOM 0 H LEU A 81 -1.093 10.665 2.526 1.00 0.00 H new ATOM 0 HA LEU A 81 -0.147 8.020 3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -1.934 10.101 4.806 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -0.991 8.842 5.579 1.00 0.00 H new ATOM 0 HG LEU A 81 0.176 11.263 4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 81 0.786 12.136 6.393 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -0.974 12.010 6.161 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -0.117 10.797 7.142 1.00 0.00 H new ATOM 0 HD21 LEU A 81 2.328 10.639 5.246 1.00 0.00 H new ATOM 0 HD22 LEU A 81 1.555 9.168 5.884 1.00 0.00 H new ATOM 0 HD23 LEU A 81 1.740 9.385 4.128 1.00 0.00 H new ATOM 996 N PRO A 82 -2.555 6.882 3.585 1.00 0.00 N ATOM 997 CA PRO A 82 -3.871 6.247 3.336 1.00 0.00 C ATOM 998 C PRO A 82 -5.006 7.050 4.017 1.00 0.00 C ATOM 999 O PRO A 82 -6.132 7.072 3.532 1.00 0.00 O ATOM 1000 CB PRO A 82 -3.701 4.822 3.916 1.00 0.00 C ATOM 1001 CG PRO A 82 -2.673 4.994 4.981 1.00 0.00 C ATOM 1002 CD PRO A 82 -1.689 6.011 4.428 1.00 0.00 C ATOM 0 HA PRO A 82 -4.154 6.219 2.284 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -4.638 4.441 4.322 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -3.373 4.116 3.153 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -3.123 5.347 5.909 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -2.178 4.049 5.206 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -1.200 6.574 5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -0.902 5.536 3.843 1.00 0.00 H new ATOM 1010 N ALA A 83 -4.657 7.753 5.115 1.00 0.00 N ATOM 1011 CA ALA A 83 -5.567 8.680 5.814 1.00 0.00 C ATOM 1012 C ALA A 83 -5.874 9.909 4.935 1.00 0.00 C ATOM 1013 O ALA A 83 -6.998 10.416 4.930 1.00 0.00 O ATOM 1014 CB ALA A 83 -4.945 9.106 7.151 1.00 0.00 C ATOM 0 H ALA A 83 -3.733 7.692 5.542 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.509 8.169 6.012 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -5.620 9.791 7.665 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -4.779 8.226 7.772 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -3.993 9.605 6.967 1.00 0.00 H new ATOM 1020 N ASP A 84 -4.846 10.363 4.191 1.00 0.00 N ATOM 1021 CA ASP A 84 -4.951 11.499 3.248 1.00 0.00 C ATOM 1022 C ASP A 84 -5.837 11.123 2.038 1.00 0.00 C ATOM 1023 O ASP A 84 -6.663 11.919 1.586 1.00 0.00 O ATOM 1024 CB ASP A 84 -3.528 11.919 2.784 1.00 0.00 C ATOM 1025 CG ASP A 84 -3.518 13.093 1.788 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -3.741 14.247 2.213 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -3.292 12.870 0.581 1.00 0.00 O ATOM 0 H ASP A 84 -3.914 9.951 4.226 1.00 0.00 H new ATOM 0 HA ASP A 84 -5.422 12.342 3.754 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -2.937 12.192 3.658 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -3.038 11.061 2.324 1.00 0.00 H new ATOM 1032 N LEU A 85 -5.656 9.890 1.540 1.00 0.00 N ATOM 1033 CA LEU A 85 -6.412 9.340 0.394 1.00 0.00 C ATOM 1034 C LEU A 85 -7.850 8.938 0.784 1.00 0.00 C ATOM 1035 O LEU A 85 -8.738 8.875 -0.078 1.00 0.00 O ATOM 1036 CB LEU A 85 -5.677 8.093 -0.136 1.00 0.00 C ATOM 1037 CG LEU A 85 -4.275 8.327 -0.766 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -3.566 6.983 -0.988 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -4.376 9.132 -2.091 1.00 0.00 C ATOM 0 H LEU A 85 -4.974 9.236 1.923 1.00 0.00 H new ATOM 0 HA LEU A 85 -6.475 10.117 -0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -5.567 7.387 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -6.311 7.616 -0.883 1.00 0.00 H new ATOM 0 HG LEU A 85 -3.683 8.922 -0.071 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.585 7.158 -1.430 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -3.448 6.472 -0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -4.161 6.364 -1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -3.378 9.278 -2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.988 8.582 -2.805 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -4.832 10.102 -1.894 1.00 0.00 H new ATOM 1051 N GLY A 86 -8.058 8.655 2.083 1.00 0.00 N ATOM 1052 CA GLY A 86 -9.342 8.159 2.582 1.00 0.00 C ATOM 1053 C GLY A 86 -9.540 6.674 2.290 1.00 0.00 C ATOM 1054 O GLY A 86 -10.507 6.281 1.629 1.00 0.00 O ATOM 0 H GLY A 86 -7.346 8.764 2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -9.401 8.327 3.657 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -10.152 8.728 2.125 1.00 0.00 H new ATOM 1058 N MET A 87 -8.613 5.852 2.797 1.00 0.00 N ATOM 1059 CA MET A 87 -8.611 4.387 2.606 1.00 0.00 C ATOM 1060 C MET A 87 -9.116 3.688 3.879 1.00 0.00 C ATOM 1061 O MET A 87 -9.285 4.333 4.923 1.00 0.00 O ATOM 1062 CB MET A 87 -7.179 3.899 2.248 1.00 0.00 C ATOM 1063 CG MET A 87 -6.553 4.612 1.044 1.00 0.00 C ATOM 1064 SD MET A 87 -4.915 3.990 0.612 1.00 0.00 S ATOM 1065 CE MET A 87 -5.326 2.394 -0.088 1.00 0.00 C ATOM 0 H MET A 87 -7.830 6.185 3.360 1.00 0.00 H new ATOM 0 HA MET A 87 -9.280 4.135 1.783 1.00 0.00 H new ATOM 0 HB2 MET A 87 -6.533 4.039 3.115 1.00 0.00 H new ATOM 0 HB3 MET A 87 -7.213 2.829 2.045 1.00 0.00 H new ATOM 0 HG2 MET A 87 -7.213 4.503 0.183 1.00 0.00 H new ATOM 0 HG3 MET A 87 -6.483 5.678 1.259 1.00 0.00 H new ATOM 0 HE1 MET A 87 -4.718 1.622 0.384 1.00 0.00 H new ATOM 0 HE2 MET A 87 -6.381 2.182 0.085 1.00 0.00 H new ATOM 0 HE3 MET A 87 -5.129 2.405 -1.160 1.00 0.00 H new ATOM 1075 N GLU A 88 -9.346 2.368 3.792 1.00 0.00 N ATOM 1076 CA GLU A 88 -9.864 1.562 4.921 1.00 0.00 C ATOM 1077 C GLU A 88 -9.114 0.216 5.026 1.00 0.00 C ATOM 1078 O GLU A 88 -8.491 -0.227 4.064 1.00 0.00 O ATOM 1079 CB GLU A 88 -11.389 1.342 4.723 1.00 0.00 C ATOM 1080 CG GLU A 88 -12.116 0.647 5.889 1.00 0.00 C ATOM 1081 CD GLU A 88 -13.633 0.560 5.669 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -14.085 -0.317 4.903 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -14.382 1.391 6.229 1.00 0.00 O ATOM 0 H GLU A 88 -9.181 1.827 2.943 1.00 0.00 H new ATOM 0 HA GLU A 88 -9.698 2.096 5.857 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -11.859 2.310 4.551 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -11.539 0.750 3.820 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -11.713 -0.358 6.017 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.917 1.191 6.813 1.00 0.00 H new ATOM 1090 N SER A 89 -9.130 -0.402 6.223 1.00 0.00 N ATOM 1091 CA SER A 89 -8.677 -1.788 6.416 1.00 0.00 C ATOM 1092 C SER A 89 -9.521 -2.736 5.529 1.00 0.00 C ATOM 1093 O SER A 89 -10.728 -2.903 5.753 1.00 0.00 O ATOM 1094 CB SER A 89 -8.773 -2.165 7.917 1.00 0.00 C ATOM 1095 OG SER A 89 -10.066 -1.893 8.439 1.00 0.00 O ATOM 0 H SER A 89 -9.457 0.046 7.079 1.00 0.00 H new ATOM 0 HA SER A 89 -7.634 -1.887 6.115 1.00 0.00 H new ATOM 0 HB2 SER A 89 -8.543 -3.223 8.043 1.00 0.00 H new ATOM 0 HB3 SER A 89 -8.026 -1.607 8.482 1.00 0.00 H new ATOM 0 HG SER A 89 -10.746 -2.233 7.821 1.00 0.00 H new ATOM 1101 N GLY A 90 -8.876 -3.312 4.501 1.00 0.00 N ATOM 1102 CA GLY A 90 -9.566 -4.081 3.464 1.00 0.00 C ATOM 1103 C GLY A 90 -9.896 -3.223 2.243 1.00 0.00 C ATOM 1104 O GLY A 90 -10.993 -3.320 1.677 1.00 0.00 O ATOM 0 H GLY A 90 -7.866 -3.255 4.370 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -8.942 -4.921 3.159 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -10.486 -4.499 3.873 1.00 0.00 H new ATOM 1108 N ASP A 91 -8.928 -2.377 1.836 1.00 0.00 N ATOM 1109 CA ASP A 91 -9.048 -1.498 0.641 1.00 0.00 C ATOM 1110 C ASP A 91 -8.339 -2.198 -0.545 1.00 0.00 C ATOM 1111 O ASP A 91 -7.908 -3.359 -0.417 1.00 0.00 O ATOM 1112 CB ASP A 91 -8.428 -0.090 0.942 1.00 0.00 C ATOM 1113 CG ASP A 91 -9.063 1.083 0.166 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -8.707 1.297 -1.003 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -9.923 1.798 0.733 1.00 0.00 O ATOM 0 H ASP A 91 -8.037 -2.279 2.323 1.00 0.00 H new ATOM 0 HA ASP A 91 -10.095 -1.336 0.384 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -8.519 0.109 2.010 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -7.363 -0.123 0.713 1.00 0.00 H new ATOM 1120 N LEU A 92 -8.177 -1.500 -1.683 1.00 0.00 N ATOM 1121 CA LEU A 92 -7.577 -2.065 -2.893 1.00 0.00 C ATOM 1122 C LEU A 92 -6.605 -1.043 -3.510 1.00 0.00 C ATOM 1123 O LEU A 92 -6.896 0.155 -3.589 1.00 0.00 O ATOM 1124 CB LEU A 92 -8.673 -2.459 -3.925 1.00 0.00 C ATOM 1125 CG LEU A 92 -8.168 -3.242 -5.187 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -7.584 -4.624 -4.796 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -9.284 -3.377 -6.253 1.00 0.00 C ATOM 0 H LEU A 92 -8.461 -0.526 -1.784 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.030 -2.968 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -9.422 -3.068 -3.418 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -9.174 -1.551 -4.260 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.361 -2.661 -5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.243 -5.142 -5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -6.744 -4.485 -4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -8.354 -5.219 -4.305 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -8.900 -3.924 -7.114 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.130 -3.916 -5.828 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -9.608 -2.385 -6.569 1.00 0.00 H new ATOM 1139 N ILE A 93 -5.440 -1.552 -3.902 1.00 0.00 N ATOM 1140 CA ILE A 93 -4.415 -0.815 -4.658 1.00 0.00 C ATOM 1141 C ILE A 93 -4.067 -1.651 -5.890 1.00 0.00 C ATOM 1142 O ILE A 93 -4.127 -2.886 -5.848 1.00 0.00 O ATOM 1143 CB ILE A 93 -3.118 -0.511 -3.805 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -3.513 0.195 -2.472 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -2.090 0.351 -4.601 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -2.358 0.510 -1.551 1.00 0.00 C ATOM 0 H ILE A 93 -5.169 -2.515 -3.700 1.00 0.00 H new ATOM 0 HA ILE A 93 -4.815 0.159 -4.940 1.00 0.00 H new ATOM 0 HB ILE A 93 -2.634 -1.461 -3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -4.032 1.123 -2.710 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -4.221 -0.439 -1.939 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.214 0.538 -3.980 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -1.789 -0.182 -5.503 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -2.548 1.301 -4.877 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -2.733 0.999 -0.652 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.849 -0.414 -1.276 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -1.657 1.172 -2.059 1.00 0.00 H new ATOM 1158 N GLU A 94 -3.701 -0.979 -6.979 1.00 0.00 N ATOM 1159 CA GLU A 94 -3.468 -1.594 -8.286 1.00 0.00 C ATOM 1160 C GLU A 94 -2.044 -1.225 -8.707 1.00 0.00 C ATOM 1161 O GLU A 94 -1.505 -0.206 -8.265 1.00 0.00 O ATOM 1162 CB GLU A 94 -4.530 -1.075 -9.296 1.00 0.00 C ATOM 1163 CG GLU A 94 -5.986 -1.353 -8.851 1.00 0.00 C ATOM 1164 CD GLU A 94 -7.034 -0.572 -9.658 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -7.487 -1.072 -10.714 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -7.401 0.558 -9.252 1.00 0.00 O ATOM 0 H GLU A 94 -3.555 0.030 -6.979 1.00 0.00 H new ATOM 0 HA GLU A 94 -3.564 -2.679 -8.252 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -4.398 -0.002 -9.432 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -4.358 -1.543 -10.265 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -6.188 -2.420 -8.944 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -6.089 -1.100 -7.796 1.00 0.00 H new ATOM 1173 N VAL A 95 -1.439 -2.053 -9.549 1.00 0.00 N ATOM 1174 CA VAL A 95 -0.019 -1.956 -9.909 1.00 0.00 C ATOM 1175 C VAL A 95 0.113 -2.087 -11.431 1.00 0.00 C ATOM 1176 O VAL A 95 -0.322 -3.082 -12.023 1.00 0.00 O ATOM 1177 CB VAL A 95 0.829 -3.045 -9.142 1.00 0.00 C ATOM 1178 CG1 VAL A 95 2.201 -3.308 -9.799 1.00 0.00 C ATOM 1179 CG2 VAL A 95 0.999 -2.657 -7.659 1.00 0.00 C ATOM 0 H VAL A 95 -1.922 -2.824 -10.011 1.00 0.00 H new ATOM 0 HA VAL A 95 0.378 -0.987 -9.607 1.00 0.00 H new ATOM 0 HB VAL A 95 0.270 -3.979 -9.203 1.00 0.00 H new ATOM 0 HG11 VAL A 95 2.739 -4.065 -9.228 1.00 0.00 H new ATOM 0 HG12 VAL A 95 2.054 -3.660 -10.820 1.00 0.00 H new ATOM 0 HG13 VAL A 95 2.781 -2.385 -9.813 1.00 0.00 H new ATOM 0 HG21 VAL A 95 1.586 -3.420 -7.148 1.00 0.00 H new ATOM 0 HG22 VAL A 95 1.512 -1.698 -7.590 1.00 0.00 H new ATOM 0 HG23 VAL A 95 0.019 -2.578 -7.189 1.00 0.00 H new ATOM 1189 N TRP A 96 0.703 -1.056 -12.048 1.00 0.00 N ATOM 1190 CA TRP A 96 0.798 -0.906 -13.501 1.00 0.00 C ATOM 1191 C TRP A 96 2.263 -0.700 -13.901 1.00 0.00 C ATOM 1192 O TRP A 96 2.808 0.405 -13.803 1.00 0.00 O ATOM 1193 CB TRP A 96 -0.115 0.268 -13.953 1.00 0.00 C ATOM 1194 CG TRP A 96 -1.588 -0.060 -13.786 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -2.395 0.231 -12.716 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -2.403 -0.801 -14.704 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -3.655 -0.258 -12.929 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -3.688 -0.897 -14.139 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -2.172 -1.383 -15.958 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -4.736 -1.551 -14.778 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -3.214 -2.033 -16.592 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -4.484 -2.114 -16.001 1.00 0.00 C ATOM 0 H TRP A 96 1.137 -0.287 -11.537 1.00 0.00 H new ATOM 0 HA TRP A 96 0.450 -1.807 -14.006 1.00 0.00 H new ATOM 0 HB2 TRP A 96 0.126 1.159 -13.373 1.00 0.00 H new ATOM 0 HB3 TRP A 96 0.088 0.503 -14.998 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -2.081 0.768 -11.833 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -4.443 -0.162 -12.289 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -1.198 -1.325 -16.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -5.715 -1.613 -14.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -3.048 -2.486 -17.558 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -5.278 -2.630 -16.520 1.00 0.00 H new