USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 513 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 47 TYR OH : rot 90:sc= 0.858 USER MOD Set 1.2: A 58 LYS NZ :NH3+ -144:sc= -0.945 (180deg=-1.09) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= 1.29 (180deg=1) USER MOD Single : A 7 MET CE :methyl -116:sc= -0.793 (180deg=-3.57) USER MOD Single : A 8 LYS NZ :NH3+ -144:sc= 1.06 (180deg=-0.0579) USER MOD Single : A 18 THR OG1 : rot -40:sc= 0.305 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0352) USER MOD Single : A 29 GLN : amide:sc= -0.028 X(o=-0.028,f=-0.028) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 170:sc= 0.00124 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.061 USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 50 HIS : no HE2:sc= 0.993 K(o=0.99,f=-3.1!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl -115:sc= -1.7 (180deg=-5.39!) USER MOD Single : A 59 LYS NZ :NH3+ -122:sc= 0.5 (180deg=-1.42!) USER MOD Single : A 60 GLN : amide:sc= -1.02 K(o=-1,f=-2) USER MOD Single : A 64 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 3 -5.025 7.399 8.467 1.00 0.00 N ATOM 26 CA VAL A 3 -3.603 7.547 8.696 1.00 0.00 C ATOM 27 C VAL A 3 -2.866 7.171 7.410 1.00 0.00 C ATOM 28 O VAL A 3 -3.222 6.201 6.737 1.00 0.00 O ATOM 29 CB VAL A 3 -3.174 6.661 9.876 1.00 0.00 C ATOM 30 CG1 VAL A 3 -1.803 7.120 10.367 1.00 0.00 C ATOM 31 CG2 VAL A 3 -4.154 6.728 11.058 1.00 0.00 C ATOM 0 HA VAL A 3 -3.357 8.577 8.954 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.153 5.633 9.515 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.489 6.497 11.205 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.078 7.031 9.558 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.861 8.160 10.690 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.800 6.082 11.862 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.219 7.754 11.419 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.140 6.395 10.733 1.00 0.00 H new ATOM 41 N VAL A 4 -1.857 7.963 7.046 1.00 0.00 N ATOM 42 CA VAL A 4 -1.054 7.733 5.862 1.00 0.00 C ATOM 43 C VAL A 4 -0.018 6.640 6.133 1.00 0.00 C ATOM 44 O VAL A 4 0.483 6.510 7.248 1.00 0.00 O ATOM 45 CB VAL A 4 -0.471 9.072 5.376 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.992 9.231 5.770 1.00 0.00 C ATOM 47 CG2 VAL A 4 -0.607 9.192 3.857 1.00 0.00 C ATOM 0 H VAL A 4 -1.578 8.789 7.576 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.661 7.352 5.041 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.040 9.866 5.860 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.364 10.189 5.408 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.083 9.194 6.856 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.577 8.424 5.329 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.190 10.144 3.528 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.067 8.375 3.378 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.660 9.142 3.581 1.00 0.00 H new ATOM 57 N LEU A 5 0.320 5.873 5.099 1.00 0.00 N ATOM 58 CA LEU A 5 1.400 4.905 5.090 1.00 0.00 C ATOM 59 C LEU A 5 2.064 5.051 3.719 1.00 0.00 C ATOM 60 O LEU A 5 1.374 5.270 2.721 1.00 0.00 O ATOM 61 CB LEU A 5 0.806 3.512 5.383 1.00 0.00 C ATOM 62 CG LEU A 5 1.489 2.293 4.739 1.00 0.00 C ATOM 63 CD1 LEU A 5 1.305 2.257 3.216 1.00 0.00 C ATOM 64 CD2 LEU A 5 2.931 2.085 5.203 1.00 0.00 C ATOM 0 H LEU A 5 -0.176 5.916 4.209 1.00 0.00 H new ATOM 0 HA LEU A 5 2.161 5.058 5.855 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.810 3.366 6.463 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.237 3.519 5.066 1.00 0.00 H new ATOM 0 HG LEU A 5 0.963 1.415 5.114 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.805 1.378 2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.242 2.211 2.979 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.737 3.156 2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.349 1.208 4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.525 2.963 4.949 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.948 1.935 6.283 1.00 0.00 H new ATOM 76 N LYS A 6 3.396 4.946 3.662 1.00 0.00 N ATOM 77 CA LYS A 6 4.147 4.843 2.422 1.00 0.00 C ATOM 78 C LYS A 6 4.818 3.469 2.368 1.00 0.00 C ATOM 79 O LYS A 6 5.434 3.035 3.345 1.00 0.00 O ATOM 80 CB LYS A 6 5.138 6.019 2.284 1.00 0.00 C ATOM 81 CG LYS A 6 4.815 6.904 1.063 1.00 0.00 C ATOM 82 CD LYS A 6 5.969 7.018 0.062 1.00 0.00 C ATOM 83 CE LYS A 6 6.931 8.183 0.346 1.00 0.00 C ATOM 84 NZ LYS A 6 8.230 7.714 0.856 1.00 0.00 N ATOM 0 H LYS A 6 3.985 4.931 4.494 1.00 0.00 H new ATOM 0 HA LYS A 6 3.482 4.920 1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.110 6.625 3.189 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.152 5.630 2.192 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.942 6.498 0.552 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.547 7.902 1.410 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.533 6.085 0.066 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.557 7.137 -0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.086 8.756 -0.568 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.479 8.858 1.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.938 8.468 0.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.139 7.466 1.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.532 6.876 0.319 1.00 0.00 H new ATOM 98 N MET A 7 4.649 2.784 1.236 1.00 0.00 N ATOM 99 CA MET A 7 5.116 1.433 0.971 1.00 0.00 C ATOM 100 C MET A 7 6.040 1.460 -0.246 1.00 0.00 C ATOM 101 O MET A 7 5.892 2.314 -1.121 1.00 0.00 O ATOM 102 CB MET A 7 3.920 0.495 0.731 1.00 0.00 C ATOM 103 CG MET A 7 2.907 1.052 -0.276 1.00 0.00 C ATOM 104 SD MET A 7 2.199 -0.102 -1.477 1.00 0.00 S ATOM 105 CE MET A 7 1.642 -1.447 -0.429 1.00 0.00 C ATOM 0 H MET A 7 4.154 3.184 0.439 1.00 0.00 H new ATOM 0 HA MET A 7 5.668 1.056 1.832 1.00 0.00 H new ATOM 0 HB2 MET A 7 4.287 -0.467 0.373 1.00 0.00 H new ATOM 0 HB3 MET A 7 3.416 0.310 1.679 1.00 0.00 H new ATOM 0 HG2 MET A 7 2.086 1.499 0.285 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.391 1.857 -0.829 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.201 -2.351 -0.669 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.806 -1.186 0.616 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.579 -1.623 -0.596 1.00 0.00 H new ATOM 115 N LYS A 8 6.980 0.516 -0.290 1.00 0.00 N ATOM 116 CA LYS A 8 7.829 0.267 -1.443 1.00 0.00 C ATOM 117 C LYS A 8 7.195 -0.853 -2.255 1.00 0.00 C ATOM 118 O LYS A 8 6.742 -1.836 -1.668 1.00 0.00 O ATOM 119 CB LYS A 8 9.240 -0.137 -0.985 1.00 0.00 C ATOM 120 CG LYS A 8 10.302 0.942 -1.214 1.00 0.00 C ATOM 121 CD LYS A 8 10.390 1.376 -2.678 1.00 0.00 C ATOM 122 CE LYS A 8 11.693 2.110 -3.015 1.00 0.00 C ATOM 123 NZ LYS A 8 11.451 3.127 -4.056 1.00 0.00 N ATOM 0 H LYS A 8 7.172 -0.107 0.494 1.00 0.00 H new ATOM 0 HA LYS A 8 7.919 1.168 -2.050 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.210 -0.383 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.537 -1.043 -1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.074 1.809 -0.594 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.273 0.566 -0.891 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.301 0.497 -3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.545 2.025 -2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.094 2.584 -2.119 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.442 1.397 -3.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.275 3.179 -4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.608 2.867 -4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.300 4.053 -3.608 1.00 0.00 H new ATOM 137 N VAL A 9 7.171 -0.703 -3.583 1.00 0.00 N ATOM 138 CA VAL A 9 6.598 -1.689 -4.487 1.00 0.00 C ATOM 139 C VAL A 9 7.671 -2.049 -5.508 1.00 0.00 C ATOM 140 O VAL A 9 7.571 -1.737 -6.695 1.00 0.00 O ATOM 141 CB VAL A 9 5.298 -1.162 -5.118 1.00 0.00 C ATOM 142 CG1 VAL A 9 4.571 -2.310 -5.826 1.00 0.00 C ATOM 143 CG2 VAL A 9 4.355 -0.601 -4.050 1.00 0.00 C ATOM 0 H VAL A 9 7.553 0.114 -4.058 1.00 0.00 H new ATOM 0 HA VAL A 9 6.306 -2.595 -3.957 1.00 0.00 H new ATOM 0 HB VAL A 9 5.565 -0.373 -5.821 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.650 -1.936 -6.273 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.212 -2.721 -6.606 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.333 -3.091 -5.103 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.444 -0.236 -4.524 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.103 -1.387 -3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.846 0.219 -3.526 1.00 0.00 H new ATOM 153 N GLU A 10 8.720 -2.698 -5.011 1.00 0.00 N ATOM 154 CA GLU A 10 9.814 -3.154 -5.849 1.00 0.00 C ATOM 155 C GLU A 10 9.341 -4.318 -6.736 1.00 0.00 C ATOM 156 O GLU A 10 8.241 -4.849 -6.573 1.00 0.00 O ATOM 157 CB GLU A 10 11.003 -3.520 -4.952 1.00 0.00 C ATOM 158 CG GLU A 10 11.493 -2.304 -4.146 1.00 0.00 C ATOM 159 CD GLU A 10 12.191 -1.267 -5.020 1.00 0.00 C ATOM 160 OE1 GLU A 10 13.272 -1.611 -5.536 1.00 0.00 O ATOM 161 OE2 GLU A 10 11.647 -0.148 -5.146 1.00 0.00 O ATOM 0 H GLU A 10 8.831 -2.919 -4.022 1.00 0.00 H new ATOM 0 HA GLU A 10 10.145 -2.366 -6.526 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.713 -4.318 -4.269 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.818 -3.905 -5.565 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.645 -1.839 -3.644 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.179 -2.640 -3.368 1.00 0.00 H new ATOM 168 N GLY A 11 10.166 -4.718 -7.706 1.00 0.00 N ATOM 169 CA GLY A 11 9.938 -5.931 -8.481 1.00 0.00 C ATOM 170 C GLY A 11 9.136 -5.695 -9.761 1.00 0.00 C ATOM 171 O GLY A 11 9.473 -6.262 -10.796 1.00 0.00 O ATOM 0 H GLY A 11 11.008 -4.209 -7.973 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.900 -6.373 -8.741 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.411 -6.656 -7.860 1.00 0.00 H new ATOM 256 N THR A 18 -0.142 -0.738 -11.820 1.00 0.00 N ATOM 257 CA THR A 18 -0.582 0.303 -10.909 1.00 0.00 C ATOM 258 C THR A 18 -2.077 0.101 -10.720 1.00 0.00 C ATOM 259 O THR A 18 -2.483 -0.509 -9.741 1.00 0.00 O ATOM 260 CB THR A 18 -0.238 1.682 -11.494 1.00 0.00 C ATOM 261 OG1 THR A 18 -0.763 1.809 -12.806 1.00 0.00 O ATOM 262 CG2 THR A 18 1.277 1.860 -11.588 1.00 0.00 C ATOM 0 HA THR A 18 -0.082 0.251 -9.942 1.00 0.00 H new ATOM 0 HB THR A 18 -0.671 2.435 -10.835 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.648 0.963 -13.288 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.503 2.842 -12.004 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.715 1.778 -10.593 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.695 1.087 -12.233 1.00 0.00 H new ATOM 270 N SER A 19 -2.886 0.523 -11.691 1.00 0.00 N ATOM 271 CA SER A 19 -4.333 0.601 -11.549 1.00 0.00 C ATOM 272 C SER A 19 -4.965 -0.691 -11.063 1.00 0.00 C ATOM 273 O SER A 19 -5.788 -0.675 -10.148 1.00 0.00 O ATOM 274 CB SER A 19 -4.959 1.141 -12.841 1.00 0.00 C ATOM 275 OG SER A 19 -6.351 1.331 -12.693 1.00 0.00 O ATOM 0 H SER A 19 -2.549 0.822 -12.606 1.00 0.00 H new ATOM 0 HA SER A 19 -4.551 1.312 -10.752 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.487 2.086 -13.110 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.769 0.446 -13.659 1.00 0.00 H new ATOM 0 HG SER A 19 -6.725 1.677 -13.530 1.00 0.00 H new ATOM 281 N THR A 20 -4.523 -1.813 -11.622 1.00 0.00 N ATOM 282 CA THR A 20 -4.859 -3.119 -11.104 1.00 0.00 C ATOM 283 C THR A 20 -4.688 -3.185 -9.588 1.00 0.00 C ATOM 284 O THR A 20 -5.637 -3.473 -8.860 1.00 0.00 O ATOM 285 CB THR A 20 -3.974 -4.145 -11.817 1.00 0.00 C ATOM 286 OG1 THR A 20 -4.325 -4.182 -13.184 1.00 0.00 O ATOM 287 CG2 THR A 20 -4.153 -5.515 -11.177 1.00 0.00 C ATOM 0 H THR A 20 -3.923 -1.834 -12.446 1.00 0.00 H new ATOM 0 HA THR A 20 -5.910 -3.336 -11.296 1.00 0.00 H new ATOM 0 HB THR A 20 -2.926 -3.861 -11.726 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.762 -4.836 -13.649 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.521 -6.241 -11.688 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.871 -5.465 -10.125 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.196 -5.821 -11.258 1.00 0.00 H new ATOM 295 N ILE A 21 -3.465 -2.947 -9.118 1.00 0.00 N ATOM 296 CA ILE A 21 -3.139 -2.958 -7.715 1.00 0.00 C ATOM 297 C ILE A 21 -4.000 -1.927 -6.997 1.00 0.00 C ATOM 298 O ILE A 21 -4.618 -2.271 -6.003 1.00 0.00 O ATOM 299 CB ILE A 21 -1.618 -2.762 -7.562 1.00 0.00 C ATOM 300 CG1 ILE A 21 -0.902 -4.103 -7.789 1.00 0.00 C ATOM 301 CG2 ILE A 21 -1.184 -2.181 -6.215 1.00 0.00 C ATOM 302 CD1 ILE A 21 -0.517 -4.315 -9.251 1.00 0.00 C ATOM 0 H ILE A 21 -2.668 -2.739 -9.720 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.369 -3.912 -7.241 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.336 -2.026 -8.315 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.006 -4.143 -7.170 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.550 -4.917 -7.465 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.099 -2.078 -6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.644 -1.203 -6.075 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.499 -2.848 -5.413 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.014 -5.276 -9.359 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.415 -4.304 -9.869 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.153 -3.517 -9.570 1.00 0.00 H new ATOM 314 N GLU A 22 -4.086 -0.694 -7.494 1.00 0.00 N ATOM 315 CA GLU A 22 -4.793 0.382 -6.821 1.00 0.00 C ATOM 316 C GLU A 22 -6.251 -0.018 -6.578 1.00 0.00 C ATOM 317 O GLU A 22 -6.700 -0.184 -5.447 1.00 0.00 O ATOM 318 CB GLU A 22 -4.635 1.675 -7.635 1.00 0.00 C ATOM 319 CG GLU A 22 -3.160 2.104 -7.616 1.00 0.00 C ATOM 320 CD GLU A 22 -2.852 3.301 -8.499 1.00 0.00 C ATOM 321 OE1 GLU A 22 -2.949 3.127 -9.732 1.00 0.00 O ATOM 322 OE2 GLU A 22 -2.475 4.344 -7.918 1.00 0.00 O ATOM 0 H GLU A 22 -3.663 -0.417 -8.380 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.365 0.571 -5.836 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.967 1.516 -8.661 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.261 2.462 -7.215 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.874 2.339 -6.591 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.544 1.263 -7.934 1.00 0.00 H new ATOM 329 N GLY A 23 -6.971 -0.215 -7.673 1.00 0.00 N ATOM 330 CA GLY A 23 -8.335 -0.719 -7.716 1.00 0.00 C ATOM 331 C GLY A 23 -8.541 -1.948 -6.827 1.00 0.00 C ATOM 332 O GLY A 23 -9.434 -1.946 -5.981 1.00 0.00 O ATOM 0 H GLY A 23 -6.600 -0.017 -8.602 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.019 0.070 -7.402 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.592 -0.973 -8.744 1.00 0.00 H new ATOM 336 N LYS A 24 -7.739 -3.005 -7.013 1.00 0.00 N ATOM 337 CA LYS A 24 -7.864 -4.229 -6.227 1.00 0.00 C ATOM 338 C LYS A 24 -7.737 -3.901 -4.738 1.00 0.00 C ATOM 339 O LYS A 24 -8.615 -4.224 -3.939 1.00 0.00 O ATOM 340 CB LYS A 24 -6.794 -5.249 -6.660 1.00 0.00 C ATOM 341 CG LYS A 24 -6.930 -6.604 -5.946 1.00 0.00 C ATOM 342 CD LYS A 24 -7.922 -7.530 -6.668 1.00 0.00 C ATOM 343 CE LYS A 24 -8.663 -8.423 -5.661 1.00 0.00 C ATOM 344 NZ LYS A 24 -9.326 -9.571 -6.314 1.00 0.00 N ATOM 0 H LYS A 24 -6.993 -3.031 -7.708 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.844 -4.673 -6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.862 -5.404 -7.737 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.805 -4.837 -6.459 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.954 -7.087 -5.893 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.263 -6.443 -4.920 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.641 -6.934 -7.230 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.389 -8.150 -7.389 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.958 -8.789 -4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.408 -7.829 -5.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.813 -10.145 -5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.019 -9.223 -7.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.614 -10.154 -6.798 1.00 0.00 H new ATOM 358 N ILE A 25 -6.623 -3.275 -4.366 1.00 0.00 N ATOM 359 CA ILE A 25 -6.286 -2.939 -3.002 1.00 0.00 C ATOM 360 C ILE A 25 -7.335 -1.998 -2.407 1.00 0.00 C ATOM 361 O ILE A 25 -7.610 -2.058 -1.212 1.00 0.00 O ATOM 362 CB ILE A 25 -4.843 -2.407 -2.979 1.00 0.00 C ATOM 363 CG1 ILE A 25 -3.796 -3.474 -3.333 1.00 0.00 C ATOM 364 CG2 ILE A 25 -4.499 -1.657 -1.703 1.00 0.00 C ATOM 365 CD1 ILE A 25 -3.727 -4.573 -2.289 1.00 0.00 C ATOM 0 H ILE A 25 -5.912 -2.982 -5.036 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.309 -3.814 -2.353 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.802 -1.669 -3.781 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.037 -3.910 -4.303 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.817 -3.004 -3.429 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.467 -1.309 -1.752 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.166 -0.802 -1.593 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.617 -2.322 -0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.974 -5.305 -2.581 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.460 -4.142 -1.324 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.698 -5.063 -2.211 1.00 0.00 H new ATOM 377 N GLY A 26 -7.991 -1.196 -3.245 1.00 0.00 N ATOM 378 CA GLY A 26 -9.149 -0.396 -2.889 1.00 0.00 C ATOM 379 C GLY A 26 -10.260 -1.176 -2.177 1.00 0.00 C ATOM 380 O GLY A 26 -11.050 -0.562 -1.464 1.00 0.00 O ATOM 0 H GLY A 26 -7.717 -1.086 -4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.826 0.423 -2.246 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.559 0.052 -3.794 1.00 0.00 H new ATOM 384 N LYS A 27 -10.364 -2.502 -2.355 1.00 0.00 N ATOM 385 CA LYS A 27 -11.379 -3.295 -1.686 1.00 0.00 C ATOM 386 C LYS A 27 -10.902 -3.766 -0.310 1.00 0.00 C ATOM 387 O LYS A 27 -11.700 -4.315 0.446 1.00 0.00 O ATOM 388 CB LYS A 27 -11.760 -4.482 -2.580 1.00 0.00 C ATOM 389 CG LYS A 27 -12.866 -4.099 -3.571 1.00 0.00 C ATOM 390 CD LYS A 27 -13.265 -5.318 -4.417 1.00 0.00 C ATOM 391 CE LYS A 27 -14.532 -5.071 -5.251 1.00 0.00 C ATOM 392 NZ LYS A 27 -15.751 -4.978 -4.418 1.00 0.00 N ATOM 0 H LYS A 27 -9.748 -3.041 -2.963 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.261 -2.676 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.882 -4.825 -3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.095 -5.314 -1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.734 -3.722 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.520 -3.294 -4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.442 -5.579 -5.082 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.428 -6.173 -3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.414 -4.149 -5.820 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -14.650 -5.879 -5.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -16.589 -4.930 -5.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -15.818 -5.816 -3.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -15.705 -4.122 -3.829 1.00 0.00 H new ATOM 406 N LEU A 28 -9.614 -3.618 0.014 1.00 0.00 N ATOM 407 CA LEU A 28 -9.069 -4.205 1.210 1.00 0.00 C ATOM 408 C LEU A 28 -9.622 -3.515 2.451 1.00 0.00 C ATOM 409 O LEU A 28 -9.744 -2.290 2.513 1.00 0.00 O ATOM 410 CB LEU A 28 -7.548 -4.109 1.206 1.00 0.00 C ATOM 411 CG LEU A 28 -6.785 -4.945 0.167 1.00 0.00 C ATOM 412 CD1 LEU A 28 -6.041 -6.052 0.897 1.00 0.00 C ATOM 413 CD2 LEU A 28 -7.643 -5.641 -0.887 1.00 0.00 C ATOM 0 H LEU A 28 -8.941 -3.094 -0.545 1.00 0.00 H new ATOM 0 HA LEU A 28 -9.361 -5.255 1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.278 -3.063 1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.191 -4.395 2.195 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.149 -4.230 -0.354 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.492 -6.658 0.176 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.342 -5.613 1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.755 -6.680 1.430 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.001 -6.201 -1.567 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.337 -6.324 -0.398 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.204 -4.895 -1.450 1.00 0.00 H new ATOM 425 N GLN A 29 -9.931 -4.326 3.459 1.00 0.00 N ATOM 426 CA GLN A 29 -10.547 -3.840 4.675 1.00 0.00 C ATOM 427 C GLN A 29 -9.610 -2.839 5.354 1.00 0.00 C ATOM 428 O GLN A 29 -8.512 -3.203 5.769 1.00 0.00 O ATOM 429 CB GLN A 29 -10.896 -5.016 5.600 1.00 0.00 C ATOM 430 CG GLN A 29 -12.159 -4.692 6.406 1.00 0.00 C ATOM 431 CD GLN A 29 -13.428 -4.936 5.598 1.00 0.00 C ATOM 432 OE1 GLN A 29 -14.092 -3.997 5.173 1.00 0.00 O ATOM 433 NE2 GLN A 29 -13.773 -6.200 5.375 1.00 0.00 N ATOM 0 H GLN A 29 -9.760 -5.332 3.450 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.479 -3.326 4.439 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.053 -5.919 5.010 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.065 -5.217 6.276 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.180 -5.303 7.308 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.128 -3.651 6.727 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.198 -6.958 5.743 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.613 -6.412 4.836 1.00 0.00 H new ATOM 442 N GLY A 30 -10.038 -1.580 5.452 1.00 0.00 N ATOM 443 CA GLY A 30 -9.300 -0.535 6.137 1.00 0.00 C ATOM 444 C GLY A 30 -8.763 0.514 5.184 1.00 0.00 C ATOM 445 O GLY A 30 -8.447 1.609 5.635 1.00 0.00 O ATOM 0 H GLY A 30 -10.919 -1.260 5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.949 -0.057 6.871 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.471 -0.980 6.687 1.00 0.00 H new ATOM 449 N VAL A 31 -8.646 0.209 3.890 1.00 0.00 N ATOM 450 CA VAL A 31 -8.096 1.160 2.948 1.00 0.00 C ATOM 451 C VAL A 31 -9.156 2.195 2.580 1.00 0.00 C ATOM 452 O VAL A 31 -10.320 1.858 2.374 1.00 0.00 O ATOM 453 CB VAL A 31 -7.556 0.386 1.733 1.00 0.00 C ATOM 454 CG1 VAL A 31 -7.613 1.176 0.423 1.00 0.00 C ATOM 455 CG2 VAL A 31 -6.109 -0.019 2.013 1.00 0.00 C ATOM 0 H VAL A 31 -8.925 -0.683 3.482 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.265 1.714 3.384 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.200 -0.483 1.598 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.216 0.565 -0.388 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.647 1.442 0.203 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -7.017 2.084 0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.713 -0.569 1.159 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.507 0.874 2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.073 -0.651 2.900 1.00 0.00 H new ATOM 465 N GLN A 32 -8.727 3.456 2.486 1.00 0.00 N ATOM 466 CA GLN A 32 -9.564 4.590 2.125 1.00 0.00 C ATOM 467 C GLN A 32 -9.089 5.218 0.815 1.00 0.00 C ATOM 468 O GLN A 32 -9.911 5.606 -0.015 1.00 0.00 O ATOM 469 CB GLN A 32 -9.605 5.575 3.294 1.00 0.00 C ATOM 470 CG GLN A 32 -10.973 5.586 3.993 1.00 0.00 C ATOM 471 CD GLN A 32 -11.872 6.683 3.434 1.00 0.00 C ATOM 472 OE1 GLN A 32 -11.806 7.829 3.867 1.00 0.00 O ATOM 473 NE2 GLN A 32 -12.713 6.361 2.457 1.00 0.00 N ATOM 0 H GLN A 32 -7.758 3.718 2.665 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.587 4.262 1.940 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.832 5.312 4.016 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.376 6.577 2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -11.456 4.617 3.866 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -10.835 5.736 5.064 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -12.751 5.402 2.112 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -13.320 7.073 2.052 1.00 0.00 H new ATOM 482 N ARG A 33 -7.772 5.310 0.599 1.00 0.00 N ATOM 483 CA ARG A 33 -7.232 5.740 -0.684 1.00 0.00 C ATOM 484 C ARG A 33 -5.878 5.079 -0.924 1.00 0.00 C ATOM 485 O ARG A 33 -5.199 4.693 0.029 1.00 0.00 O ATOM 486 CB ARG A 33 -7.121 7.277 -0.724 1.00 0.00 C ATOM 487 CG ARG A 33 -7.361 7.871 -2.120 1.00 0.00 C ATOM 488 CD ARG A 33 -8.852 7.852 -2.480 1.00 0.00 C ATOM 489 NE ARG A 33 -9.088 8.411 -3.821 1.00 0.00 N ATOM 490 CZ ARG A 33 -10.302 8.559 -4.376 1.00 0.00 C ATOM 491 NH1 ARG A 33 -11.390 8.171 -3.701 1.00 0.00 N ATOM 492 NH2 ARG A 33 -10.420 9.093 -5.597 1.00 0.00 N ATOM 0 H ARG A 33 -7.065 5.091 1.300 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.907 5.432 -1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.842 7.704 -0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.130 7.571 -0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.989 8.895 -2.152 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.798 7.304 -2.861 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.224 6.828 -2.440 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.413 8.424 -1.742 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.276 8.705 -4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.295 7.765 -2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.315 8.281 -4.117 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.588 9.388 -6.107 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.342 9.205 -6.018 1.00 0.00 H new ATOM 506 N ILE A 34 -5.494 4.981 -2.199 1.00 0.00 N ATOM 507 CA ILE A 34 -4.213 4.479 -2.658 1.00 0.00 C ATOM 508 C ILE A 34 -3.714 5.395 -3.778 1.00 0.00 C ATOM 509 O ILE A 34 -4.527 5.949 -4.518 1.00 0.00 O ATOM 510 CB ILE A 34 -4.349 3.003 -3.086 1.00 0.00 C ATOM 511 CG1 ILE A 34 -2.971 2.460 -3.496 1.00 0.00 C ATOM 512 CG2 ILE A 34 -5.372 2.798 -4.225 1.00 0.00 C ATOM 513 CD1 ILE A 34 -2.861 0.941 -3.333 1.00 0.00 C ATOM 0 H ILE A 34 -6.101 5.264 -2.968 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.470 4.493 -1.861 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.729 2.448 -2.229 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.775 2.725 -4.535 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.201 2.942 -2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.423 1.740 -4.482 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.354 3.140 -3.898 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.062 3.369 -5.100 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.867 0.613 -3.637 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.027 0.674 -2.289 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.610 0.453 -3.956 1.00 0.00 H new ATOM 525 N LYS A 35 -2.396 5.591 -3.859 1.00 0.00 N ATOM 526 CA LYS A 35 -1.694 6.188 -4.984 1.00 0.00 C ATOM 527 C LYS A 35 -0.420 5.368 -5.203 1.00 0.00 C ATOM 528 O LYS A 35 0.442 5.374 -4.322 1.00 0.00 O ATOM 529 CB LYS A 35 -1.297 7.639 -4.663 1.00 0.00 C ATOM 530 CG LYS A 35 -2.428 8.676 -4.736 1.00 0.00 C ATOM 531 CD LYS A 35 -3.056 9.018 -3.374 1.00 0.00 C ATOM 532 CE LYS A 35 -3.655 10.434 -3.437 1.00 0.00 C ATOM 533 NZ LYS A 35 -4.322 10.836 -2.181 1.00 0.00 N ATOM 0 H LYS A 35 -1.765 5.323 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.333 6.191 -5.867 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.870 7.665 -3.660 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.509 7.941 -5.353 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.040 9.590 -5.185 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.207 8.301 -5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.831 8.293 -3.124 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.303 8.963 -2.588 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.863 11.147 -3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.374 10.482 -4.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.705 11.797 -2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.097 10.175 -1.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.634 10.819 -1.402 1.00 0.00 H new ATOM 547 N VAL A 36 -0.280 4.674 -6.336 1.00 0.00 N ATOM 548 CA VAL A 36 0.935 3.938 -6.681 1.00 0.00 C ATOM 549 C VAL A 36 1.750 4.726 -7.712 1.00 0.00 C ATOM 550 O VAL A 36 1.212 5.153 -8.730 1.00 0.00 O ATOM 551 CB VAL A 36 0.577 2.524 -7.167 1.00 0.00 C ATOM 552 CG1 VAL A 36 1.808 1.750 -7.649 1.00 0.00 C ATOM 553 CG2 VAL A 36 -0.036 1.720 -6.017 1.00 0.00 C ATOM 0 H VAL A 36 -1.012 4.608 -7.043 1.00 0.00 H new ATOM 0 HA VAL A 36 1.561 3.823 -5.796 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.122 2.646 -7.994 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.506 0.757 -7.983 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.273 2.285 -8.477 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.522 1.656 -6.831 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.288 0.719 -6.367 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.682 1.649 -5.200 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.939 2.219 -5.665 1.00 0.00 H new ATOM 563 N SER A 37 3.051 4.911 -7.454 1.00 0.00 N ATOM 564 CA SER A 37 3.980 5.592 -8.345 1.00 0.00 C ATOM 565 C SER A 37 5.031 4.578 -8.802 1.00 0.00 C ATOM 566 O SER A 37 6.096 4.455 -8.193 1.00 0.00 O ATOM 567 CB SER A 37 4.597 6.786 -7.608 1.00 0.00 C ATOM 568 OG SER A 37 5.485 7.517 -8.434 1.00 0.00 O ATOM 0 H SER A 37 3.491 4.580 -6.596 1.00 0.00 H new ATOM 0 HA SER A 37 3.477 5.983 -9.229 1.00 0.00 H new ATOM 0 HB2 SER A 37 3.803 7.445 -7.257 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.131 6.432 -6.726 1.00 0.00 H new ATOM 0 HG SER A 37 5.732 8.354 -7.988 1.00 0.00 H new ATOM 574 N LEU A 38 4.732 3.839 -9.878 1.00 0.00 N ATOM 575 CA LEU A 38 5.677 2.901 -10.461 1.00 0.00 C ATOM 576 C LEU A 38 6.985 3.611 -10.810 1.00 0.00 C ATOM 577 O LEU A 38 8.053 3.066 -10.552 1.00 0.00 O ATOM 578 CB LEU A 38 5.047 2.189 -11.669 1.00 0.00 C ATOM 579 CG LEU A 38 5.169 0.663 -11.605 1.00 0.00 C ATOM 580 CD1 LEU A 38 6.613 0.192 -11.808 1.00 0.00 C ATOM 581 CD2 LEU A 38 4.591 0.033 -10.332 1.00 0.00 C ATOM 0 H LEU A 38 3.834 3.880 -10.360 1.00 0.00 H new ATOM 0 HA LEU A 38 5.921 2.130 -9.730 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.993 2.460 -11.732 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.524 2.547 -12.582 1.00 0.00 H new ATOM 0 HG LEU A 38 4.555 0.312 -12.434 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.652 -0.896 -11.755 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.969 0.520 -12.785 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.247 0.616 -11.029 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.720 -1.049 -10.371 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.112 0.430 -9.461 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.530 0.270 -10.259 1.00 0.00 H new ATOM 593 N ASP A 39 6.904 4.845 -11.316 1.00 0.00 N ATOM 594 CA ASP A 39 8.033 5.748 -11.503 1.00 0.00 C ATOM 595 C ASP A 39 8.941 5.733 -10.283 1.00 0.00 C ATOM 596 O ASP A 39 10.133 5.449 -10.379 1.00 0.00 O ATOM 597 CB ASP A 39 7.530 7.189 -11.673 1.00 0.00 C ATOM 598 CG ASP A 39 6.446 7.312 -12.735 1.00 0.00 C ATOM 599 OD1 ASP A 39 5.394 6.665 -12.521 1.00 0.00 O ATOM 600 OD2 ASP A 39 6.688 8.031 -13.726 1.00 0.00 O ATOM 0 H ASP A 39 6.018 5.252 -11.616 1.00 0.00 H new ATOM 0 HA ASP A 39 8.577 5.415 -12.387 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.142 7.549 -10.720 1.00 0.00 H new ATOM 0 HB3 ASP A 39 8.368 7.833 -11.939 1.00 0.00 H new ATOM 605 N ASN A 40 8.360 6.075 -9.129 1.00 0.00 N ATOM 606 CA ASN A 40 9.117 6.224 -7.902 1.00 0.00 C ATOM 607 C ASN A 40 9.414 4.844 -7.281 1.00 0.00 C ATOM 608 O ASN A 40 10.179 4.714 -6.325 1.00 0.00 O ATOM 609 CB ASN A 40 8.368 7.156 -6.941 1.00 0.00 C ATOM 610 CG ASN A 40 9.283 7.872 -5.948 1.00 0.00 C ATOM 611 OD1 ASN A 40 10.403 7.458 -5.676 1.00 0.00 O ATOM 612 ND2 ASN A 40 8.820 8.996 -5.407 1.00 0.00 N ATOM 0 H ASN A 40 7.361 6.253 -9.029 1.00 0.00 H new ATOM 0 HA ASN A 40 10.081 6.684 -8.117 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.822 7.900 -7.521 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.628 6.577 -6.389 1.00 0.00 H new ATOM 0 HD21 ASN A 40 9.400 9.525 -4.756 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.885 9.328 -5.643 1.00 0.00 H new ATOM 619 N GLN A 41 8.778 3.789 -7.814 1.00 0.00 N ATOM 620 CA GLN A 41 8.863 2.405 -7.347 1.00 0.00 C ATOM 621 C GLN A 41 8.290 2.306 -5.934 1.00 0.00 C ATOM 622 O GLN A 41 8.640 1.442 -5.131 1.00 0.00 O ATOM 623 CB GLN A 41 10.298 1.878 -7.486 1.00 0.00 C ATOM 624 CG GLN A 41 10.864 2.364 -8.817 1.00 0.00 C ATOM 625 CD GLN A 41 12.224 1.767 -9.148 1.00 0.00 C ATOM 626 OE1 GLN A 41 13.184 1.947 -8.406 1.00 0.00 O ATOM 627 NE2 GLN A 41 12.332 1.077 -10.280 1.00 0.00 N ATOM 0 H GLN A 41 8.162 3.888 -8.621 1.00 0.00 H new ATOM 0 HA GLN A 41 8.254 1.752 -7.972 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.914 2.233 -6.660 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.307 0.789 -7.445 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.163 2.116 -9.614 1.00 0.00 H new ATOM 0 HG3 GLN A 41 10.948 3.450 -8.793 1.00 0.00 H new ATOM 0 HE21 GLN A 41 11.515 0.944 -10.876 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.232 0.681 -10.552 1.00 0.00 H new ATOM 636 N GLU A 42 7.417 3.263 -5.636 1.00 0.00 N ATOM 637 CA GLU A 42 6.939 3.571 -4.299 1.00 0.00 C ATOM 638 C GLU A 42 5.460 3.951 -4.383 1.00 0.00 C ATOM 639 O GLU A 42 4.958 4.305 -5.450 1.00 0.00 O ATOM 640 CB GLU A 42 7.838 4.669 -3.683 1.00 0.00 C ATOM 641 CG GLU A 42 8.066 4.497 -2.170 1.00 0.00 C ATOM 642 CD GLU A 42 9.376 5.107 -1.675 1.00 0.00 C ATOM 643 OE1 GLU A 42 10.429 4.711 -2.222 1.00 0.00 O ATOM 644 OE2 GLU A 42 9.328 5.901 -0.705 1.00 0.00 O ATOM 0 H GLU A 42 7.009 3.867 -6.350 1.00 0.00 H new ATOM 0 HA GLU A 42 7.005 2.710 -3.633 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.803 4.665 -4.191 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.385 5.643 -3.866 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.236 4.954 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.056 3.434 -1.928 1.00 0.00 H new ATOM 651 N ALA A 43 4.738 3.829 -3.272 1.00 0.00 N ATOM 652 CA ALA A 43 3.293 3.986 -3.254 1.00 0.00 C ATOM 653 C ALA A 43 2.869 4.520 -1.887 1.00 0.00 C ATOM 654 O ALA A 43 3.589 4.344 -0.903 1.00 0.00 O ATOM 655 CB ALA A 43 2.661 2.637 -3.578 1.00 0.00 C ATOM 0 H ALA A 43 5.142 3.618 -2.360 1.00 0.00 H new ATOM 0 HA ALA A 43 2.956 4.704 -4.002 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.575 2.733 -3.570 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.989 2.309 -4.564 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.966 1.904 -2.832 1.00 0.00 H new ATOM 661 N THR A 44 1.712 5.178 -1.825 1.00 0.00 N ATOM 662 CA THR A 44 1.184 5.844 -0.660 1.00 0.00 C ATOM 663 C THR A 44 -0.236 5.327 -0.498 1.00 0.00 C ATOM 664 O THR A 44 -1.032 5.457 -1.430 1.00 0.00 O ATOM 665 CB THR A 44 1.205 7.353 -0.930 1.00 0.00 C ATOM 666 OG1 THR A 44 2.539 7.810 -1.034 1.00 0.00 O ATOM 667 CG2 THR A 44 0.494 8.114 0.185 1.00 0.00 C ATOM 0 H THR A 44 1.095 5.258 -2.633 1.00 0.00 H new ATOM 0 HA THR A 44 1.758 5.655 0.248 1.00 0.00 H new ATOM 0 HB THR A 44 0.682 7.536 -1.869 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.542 8.774 -1.208 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.522 9.182 -0.029 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.543 7.783 0.247 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.994 7.921 1.134 1.00 0.00 H new ATOM 675 N ILE A 45 -0.550 4.729 0.653 1.00 0.00 N ATOM 676 CA ILE A 45 -1.894 4.276 0.970 1.00 0.00 C ATOM 677 C ILE A 45 -2.362 5.034 2.211 1.00 0.00 C ATOM 678 O ILE A 45 -1.536 5.502 2.997 1.00 0.00 O ATOM 679 CB ILE A 45 -1.921 2.754 1.139 1.00 0.00 C ATOM 680 CG1 ILE A 45 -1.404 2.123 -0.158 1.00 0.00 C ATOM 681 CG2 ILE A 45 -3.337 2.224 1.407 1.00 0.00 C ATOM 682 CD1 ILE A 45 -0.959 0.695 0.070 1.00 0.00 C ATOM 0 H ILE A 45 0.129 4.547 1.392 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.587 4.490 0.157 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.300 2.495 1.996 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -2.188 2.146 -0.915 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.570 2.710 -0.544 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -3.305 1.140 1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.726 2.672 2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.987 2.483 0.571 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.597 0.273 -0.867 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.158 0.677 0.809 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.801 0.105 0.433 1.00 0.00 H new ATOM 694 N VAL A 46 -3.678 5.170 2.381 1.00 0.00 N ATOM 695 CA VAL A 46 -4.276 5.746 3.567 1.00 0.00 C ATOM 696 C VAL A 46 -5.286 4.739 4.126 1.00 0.00 C ATOM 697 O VAL A 46 -6.121 4.221 3.377 1.00 0.00 O ATOM 698 CB VAL A 46 -4.788 7.163 3.281 1.00 0.00 C ATOM 699 CG1 VAL A 46 -6.131 7.125 2.601 1.00 0.00 C ATOM 700 CG2 VAL A 46 -4.879 7.998 4.555 1.00 0.00 C ATOM 0 H VAL A 46 -4.361 4.876 1.683 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.553 5.910 4.366 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.065 7.633 2.614 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.471 8.143 2.410 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -6.046 6.587 1.657 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.850 6.617 3.244 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.245 8.995 4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.565 7.520 5.255 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.892 8.076 5.010 1.00 0.00 H new ATOM 710 N TYR A 47 -5.137 4.409 5.410 1.00 0.00 N ATOM 711 CA TYR A 47 -5.920 3.408 6.128 1.00 0.00 C ATOM 712 C TYR A 47 -5.879 3.705 7.624 1.00 0.00 C ATOM 713 O TYR A 47 -5.214 4.653 8.035 1.00 0.00 O ATOM 714 CB TYR A 47 -5.384 1.992 5.845 1.00 0.00 C ATOM 715 CG TYR A 47 -3.936 1.735 6.228 1.00 0.00 C ATOM 716 CD1 TYR A 47 -3.559 1.551 7.574 1.00 0.00 C ATOM 717 CD2 TYR A 47 -2.989 1.508 5.216 1.00 0.00 C ATOM 718 CE1 TYR A 47 -2.236 1.215 7.902 1.00 0.00 C ATOM 719 CE2 TYR A 47 -1.702 1.056 5.539 1.00 0.00 C ATOM 720 CZ TYR A 47 -1.307 0.956 6.882 1.00 0.00 C ATOM 721 OH TYR A 47 -0.036 0.562 7.187 1.00 0.00 O ATOM 0 H TYR A 47 -4.435 4.853 6.002 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.953 3.452 5.782 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.011 1.276 6.376 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.498 1.789 4.780 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.293 1.669 8.358 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.254 1.683 4.184 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.934 1.156 8.937 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.013 0.784 4.753 1.00 0.00 H new ATOM 0 HH TYR A 47 0.001 -0.416 7.235 1.00 0.00 H new ATOM 731 N GLN A 48 -6.548 2.888 8.445 1.00 0.00 N ATOM 732 CA GLN A 48 -6.469 2.958 9.894 1.00 0.00 C ATOM 733 C GLN A 48 -6.156 1.603 10.552 1.00 0.00 C ATOM 734 O GLN A 48 -6.678 0.576 10.109 1.00 0.00 O ATOM 735 CB GLN A 48 -7.769 3.544 10.437 1.00 0.00 C ATOM 736 CG GLN A 48 -8.967 2.970 9.694 1.00 0.00 C ATOM 737 CD GLN A 48 -10.287 3.266 10.394 1.00 0.00 C ATOM 738 OE1 GLN A 48 -10.776 2.443 11.161 1.00 0.00 O ATOM 739 NE2 GLN A 48 -10.885 4.427 10.151 1.00 0.00 N ATOM 0 H GLN A 48 -7.167 2.151 8.108 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.631 3.607 10.149 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.856 3.326 11.501 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.756 4.629 10.334 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.995 3.381 8.685 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -8.846 1.891 9.596 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -10.459 5.096 9.509 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -11.770 4.650 10.606 1.00 0.00 H new ATOM 748 N PRO A 49 -5.344 1.586 11.629 1.00 0.00 N ATOM 749 CA PRO A 49 -5.026 0.387 12.396 1.00 0.00 C ATOM 750 C PRO A 49 -6.241 -0.050 13.218 1.00 0.00 C ATOM 751 O PRO A 49 -6.305 0.143 14.431 1.00 0.00 O ATOM 752 CB PRO A 49 -3.845 0.775 13.288 1.00 0.00 C ATOM 753 CG PRO A 49 -4.105 2.256 13.553 1.00 0.00 C ATOM 754 CD PRO A 49 -4.678 2.739 12.222 1.00 0.00 C ATOM 0 HA PRO A 49 -4.769 -0.460 11.759 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.825 0.195 14.211 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.889 0.613 12.789 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -4.807 2.403 14.374 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -3.190 2.787 13.817 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.380 3.559 12.374 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.888 3.112 11.570 1.00 0.00 H new ATOM 762 N HIS A 50 -7.220 -0.628 12.532 1.00 0.00 N ATOM 763 CA HIS A 50 -8.431 -1.186 13.111 1.00 0.00 C ATOM 764 C HIS A 50 -8.868 -2.342 12.227 1.00 0.00 C ATOM 765 O HIS A 50 -9.003 -3.476 12.676 1.00 0.00 O ATOM 766 CB HIS A 50 -9.527 -0.108 13.183 1.00 0.00 C ATOM 767 CG HIS A 50 -9.760 0.414 14.576 1.00 0.00 C ATOM 768 ND1 HIS A 50 -8.788 0.808 15.464 1.00 0.00 N ATOM 769 CD2 HIS A 50 -10.966 0.488 15.219 1.00 0.00 C ATOM 770 CE1 HIS A 50 -9.401 1.124 16.618 1.00 0.00 C ATOM 771 NE2 HIS A 50 -10.728 0.945 16.518 1.00 0.00 N ATOM 0 H HIS A 50 -7.188 -0.723 11.517 1.00 0.00 H new ATOM 0 HA HIS A 50 -8.250 -1.538 14.127 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -9.253 0.723 12.533 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.459 -0.521 12.797 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -7.786 0.853 15.281 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -11.929 0.238 14.798 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -8.895 1.474 17.505 1.00 0.00 H new ATOM 779 N LEU A 51 -9.080 -2.030 10.950 1.00 0.00 N ATOM 780 CA LEU A 51 -9.527 -2.993 9.964 1.00 0.00 C ATOM 781 C LEU A 51 -8.326 -3.745 9.378 1.00 0.00 C ATOM 782 O LEU A 51 -8.506 -4.829 8.829 1.00 0.00 O ATOM 783 CB LEU A 51 -10.336 -2.249 8.899 1.00 0.00 C ATOM 784 CG LEU A 51 -11.653 -1.678 9.460 1.00 0.00 C ATOM 785 CD1 LEU A 51 -12.129 -0.487 8.622 1.00 0.00 C ATOM 786 CD2 LEU A 51 -12.775 -2.722 9.536 1.00 0.00 C ATOM 0 H LEU A 51 -8.943 -1.092 10.574 1.00 0.00 H new ATOM 0 HA LEU A 51 -10.170 -3.747 10.418 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -9.735 -1.437 8.491 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.558 -2.927 8.075 1.00 0.00 H new ATOM 0 HG LEU A 51 -11.432 -1.355 10.477 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.060 -0.100 9.036 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.371 0.296 8.639 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.295 -0.809 7.594 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.676 -2.259 9.939 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -12.981 -3.108 8.538 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.466 -3.541 10.186 1.00 0.00 H new ATOM 798 N ILE A 52 -7.111 -3.186 9.501 1.00 0.00 N ATOM 799 CA ILE A 52 -5.879 -3.780 9.028 1.00 0.00 C ATOM 800 C ILE A 52 -4.829 -3.815 10.131 1.00 0.00 C ATOM 801 O ILE A 52 -4.808 -2.941 10.995 1.00 0.00 O ATOM 802 CB ILE A 52 -5.413 -3.018 7.791 1.00 0.00 C ATOM 803 CG1 ILE A 52 -4.352 -3.792 7.008 1.00 0.00 C ATOM 804 CG2 ILE A 52 -4.860 -1.652 8.166 1.00 0.00 C ATOM 805 CD1 ILE A 52 -4.916 -5.095 6.452 1.00 0.00 C ATOM 0 H ILE A 52 -6.970 -2.280 9.948 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.047 -4.820 8.746 1.00 0.00 H new ATOM 0 HB ILE A 52 -6.290 -2.893 7.155 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.979 -3.176 6.190 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.503 -4.008 7.657 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.535 -1.131 7.265 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.636 -1.069 8.663 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.012 -1.775 8.839 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.138 -5.622 5.900 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -5.266 -5.720 7.274 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -5.749 -4.875 5.784 1.00 0.00 H new ATOM 817 N SER A 53 -3.912 -4.785 10.058 1.00 0.00 N ATOM 818 CA SER A 53 -2.860 -4.982 11.041 1.00 0.00 C ATOM 819 C SER A 53 -1.592 -4.202 10.713 1.00 0.00 C ATOM 820 O SER A 53 -0.496 -4.621 11.073 1.00 0.00 O ATOM 821 CB SER A 53 -2.571 -6.462 11.186 1.00 0.00 C ATOM 822 OG SER A 53 -3.759 -7.158 11.500 1.00 0.00 O ATOM 0 H SER A 53 -3.886 -5.464 9.297 1.00 0.00 H new ATOM 0 HA SER A 53 -3.217 -4.588 11.992 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.146 -6.850 10.260 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.829 -6.621 11.968 1.00 0.00 H new ATOM 0 HG SER A 53 -3.564 -8.114 11.590 1.00 0.00 H new ATOM 828 N VAL A 54 -1.753 -3.086 10.003 1.00 0.00 N ATOM 829 CA VAL A 54 -0.736 -2.137 9.578 1.00 0.00 C ATOM 830 C VAL A 54 0.107 -2.757 8.468 1.00 0.00 C ATOM 831 O VAL A 54 0.160 -2.261 7.342 1.00 0.00 O ATOM 832 CB VAL A 54 0.042 -1.596 10.802 1.00 0.00 C ATOM 833 CG1 VAL A 54 1.565 -1.751 10.736 1.00 0.00 C ATOM 834 CG2 VAL A 54 -0.275 -0.118 11.017 1.00 0.00 C ATOM 0 H VAL A 54 -2.680 -2.802 9.685 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.182 -1.248 9.133 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.298 -2.216 11.632 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.012 -1.340 11.641 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.820 -2.807 10.652 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.948 -1.215 9.867 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.278 0.251 11.881 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.014 0.449 10.132 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.344 0.003 11.192 1.00 0.00 H new ATOM 844 N GLU A 55 0.754 -3.867 8.785 1.00 0.00 N ATOM 845 CA GLU A 55 1.677 -4.555 7.921 1.00 0.00 C ATOM 846 C GLU A 55 0.912 -5.425 6.935 1.00 0.00 C ATOM 847 O GLU A 55 1.318 -5.497 5.773 1.00 0.00 O ATOM 848 CB GLU A 55 2.664 -5.354 8.770 1.00 0.00 C ATOM 849 CG GLU A 55 4.094 -5.054 8.296 1.00 0.00 C ATOM 850 CD GLU A 55 5.131 -5.832 9.088 1.00 0.00 C ATOM 851 OE1 GLU A 55 5.312 -5.478 10.271 1.00 0.00 O ATOM 852 OE2 GLU A 55 5.723 -6.753 8.487 1.00 0.00 O ATOM 0 H GLU A 55 0.640 -4.325 9.689 1.00 0.00 H new ATOM 0 HA GLU A 55 2.253 -3.841 7.333 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.554 -5.091 9.822 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.456 -6.421 8.685 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.185 -5.302 7.238 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.291 -3.986 8.391 1.00 0.00 H new ATOM 859 N GLU A 56 -0.209 -6.025 7.371 1.00 0.00 N ATOM 860 CA GLU A 56 -0.999 -6.894 6.510 1.00 0.00 C ATOM 861 C GLU A 56 -1.219 -6.252 5.144 1.00 0.00 C ATOM 862 O GLU A 56 -0.985 -6.870 4.111 1.00 0.00 O ATOM 863 CB GLU A 56 -2.332 -7.218 7.185 1.00 0.00 C ATOM 864 CG GLU A 56 -2.193 -8.424 8.116 1.00 0.00 C ATOM 865 CD GLU A 56 -1.865 -9.694 7.339 1.00 0.00 C ATOM 866 OE1 GLU A 56 -2.665 -10.020 6.437 1.00 0.00 O ATOM 867 OE2 GLU A 56 -0.800 -10.276 7.633 1.00 0.00 O ATOM 0 H GLU A 56 -0.580 -5.918 8.315 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.453 -7.824 6.352 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.677 -6.353 7.752 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.088 -7.424 6.427 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -1.409 -8.231 8.848 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.120 -8.565 8.671 1.00 0.00 H new ATOM 874 N MET A 57 -1.601 -4.974 5.157 1.00 0.00 N ATOM 875 CA MET A 57 -1.733 -4.145 3.980 1.00 0.00 C ATOM 876 C MET A 57 -0.639 -4.402 2.935 1.00 0.00 C ATOM 877 O MET A 57 -0.944 -4.655 1.777 1.00 0.00 O ATOM 878 CB MET A 57 -1.766 -2.681 4.430 1.00 0.00 C ATOM 879 CG MET A 57 -3.021 -1.972 3.929 1.00 0.00 C ATOM 880 SD MET A 57 -3.111 -1.702 2.149 1.00 0.00 S ATOM 881 CE MET A 57 -4.115 -3.126 1.675 1.00 0.00 C ATOM 0 H MET A 57 -1.832 -4.481 6.020 1.00 0.00 H new ATOM 0 HA MET A 57 -2.663 -4.400 3.473 1.00 0.00 H new ATOM 0 HB2 MET A 57 -1.729 -2.633 5.518 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.881 -2.164 4.058 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.891 -2.554 4.234 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.094 -1.006 4.428 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.525 -3.795 1.048 1.00 0.00 H new ATOM 0 HE2 MET A 57 -4.437 -3.658 2.570 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.990 -2.786 1.120 1.00 0.00 H new ATOM 891 N LYS A 58 0.633 -4.349 3.343 1.00 0.00 N ATOM 892 CA LYS A 58 1.771 -4.584 2.477 1.00 0.00 C ATOM 893 C LYS A 58 1.842 -6.061 2.107 1.00 0.00 C ATOM 894 O LYS A 58 2.056 -6.417 0.952 1.00 0.00 O ATOM 895 CB LYS A 58 3.043 -4.186 3.242 1.00 0.00 C ATOM 896 CG LYS A 58 3.723 -2.925 2.702 1.00 0.00 C ATOM 897 CD LYS A 58 3.597 -1.759 3.682 1.00 0.00 C ATOM 898 CE LYS A 58 2.153 -1.326 3.973 1.00 0.00 C ATOM 899 NZ LYS A 58 1.732 -1.684 5.345 1.00 0.00 N ATOM 0 H LYS A 58 0.895 -4.137 4.306 1.00 0.00 H new ATOM 0 HA LYS A 58 1.676 -3.997 1.563 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.790 -4.030 4.291 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.752 -5.013 3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.777 -3.131 2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.276 -2.649 1.747 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.076 -2.037 4.621 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.146 -0.905 3.284 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.063 -0.248 3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.482 -1.796 3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.729 -1.958 5.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.307 -2.480 5.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.864 -0.866 5.973 1.00 0.00 H new ATOM 913 N LYS A 59 1.687 -6.927 3.103 1.00 0.00 N ATOM 914 CA LYS A 59 1.803 -8.360 2.901 1.00 0.00 C ATOM 915 C LYS A 59 0.811 -8.859 1.847 1.00 0.00 C ATOM 916 O LYS A 59 1.111 -9.801 1.120 1.00 0.00 O ATOM 917 CB LYS A 59 1.675 -9.076 4.245 1.00 0.00 C ATOM 918 CG LYS A 59 3.027 -9.156 4.967 1.00 0.00 C ATOM 919 CD LYS A 59 3.801 -7.823 5.077 1.00 0.00 C ATOM 920 CE LYS A 59 5.134 -8.023 5.805 1.00 0.00 C ATOM 921 NZ LYS A 59 5.990 -9.004 5.115 1.00 0.00 N ATOM 0 H LYS A 59 1.479 -6.655 4.064 1.00 0.00 H new ATOM 0 HA LYS A 59 2.789 -8.594 2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.956 -8.549 4.873 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.285 -10.081 4.088 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.860 -9.543 5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.655 -9.879 4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.983 -7.420 4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.197 -7.090 5.611 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.657 -7.069 5.875 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.945 -8.359 6.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.220 -9.782 5.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.487 -9.382 4.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.868 -8.541 4.805 1.00 0.00 H new ATOM 935 N GLN A 60 -0.337 -8.197 1.696 1.00 0.00 N ATOM 936 CA GLN A 60 -1.303 -8.523 0.662 1.00 0.00 C ATOM 937 C GLN A 60 -0.676 -8.284 -0.706 1.00 0.00 C ATOM 938 O GLN A 60 -0.833 -9.075 -1.628 1.00 0.00 O ATOM 939 CB GLN A 60 -2.548 -7.657 0.840 1.00 0.00 C ATOM 940 CG GLN A 60 -3.108 -7.762 2.265 1.00 0.00 C ATOM 941 CD GLN A 60 -4.513 -8.346 2.374 1.00 0.00 C ATOM 942 OE1 GLN A 60 -5.000 -9.028 1.478 1.00 0.00 O ATOM 943 NE2 GLN A 60 -5.191 -8.067 3.483 1.00 0.00 N ATOM 0 H GLN A 60 -0.618 -7.419 2.292 1.00 0.00 H new ATOM 0 HA GLN A 60 -1.592 -9.571 0.738 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.304 -6.618 0.620 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.311 -7.964 0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.431 -8.375 2.859 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.111 -6.767 2.710 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.763 -7.498 4.213 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.139 -8.422 3.604 1.00 0.00 H new ATOM 952 N ILE A 61 0.053 -7.178 -0.826 1.00 0.00 N ATOM 953 CA ILE A 61 0.817 -6.867 -2.026 1.00 0.00 C ATOM 954 C ILE A 61 1.932 -7.896 -2.230 1.00 0.00 C ATOM 955 O ILE A 61 2.080 -8.394 -3.344 1.00 0.00 O ATOM 956 CB ILE A 61 1.292 -5.408 -2.040 1.00 0.00 C ATOM 957 CG1 ILE A 61 0.122 -4.460 -2.347 1.00 0.00 C ATOM 958 CG2 ILE A 61 2.312 -5.141 -3.147 1.00 0.00 C ATOM 959 CD1 ILE A 61 -0.651 -4.117 -1.087 1.00 0.00 C ATOM 0 H ILE A 61 0.129 -6.473 -0.093 1.00 0.00 H new ATOM 0 HA ILE A 61 0.163 -6.950 -2.894 1.00 0.00 H new ATOM 0 HB ILE A 61 1.727 -5.236 -1.055 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.501 -3.546 -2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.546 -4.925 -3.072 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.618 -4.095 -3.116 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.184 -5.778 -3.000 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.863 -5.359 -4.116 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.472 -3.445 -1.336 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -1.050 -5.030 -0.645 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.014 -3.629 -0.374 1.00 0.00 H new ATOM 971 N GLU A 62 2.680 -8.260 -1.181 1.00 0.00 N ATOM 972 CA GLU A 62 3.705 -9.300 -1.293 1.00 0.00 C ATOM 973 C GLU A 62 3.064 -10.559 -1.888 1.00 0.00 C ATOM 974 O GLU A 62 3.568 -11.144 -2.847 1.00 0.00 O ATOM 975 CB GLU A 62 4.355 -9.583 0.073 1.00 0.00 C ATOM 976 CG GLU A 62 5.225 -8.414 0.565 1.00 0.00 C ATOM 977 CD GLU A 62 5.594 -8.527 2.039 1.00 0.00 C ATOM 978 OE1 GLU A 62 5.493 -9.626 2.623 1.00 0.00 O ATOM 979 OE2 GLU A 62 5.963 -7.508 2.658 1.00 0.00 O ATOM 0 H GLU A 62 2.594 -7.851 -0.251 1.00 0.00 H new ATOM 0 HA GLU A 62 4.503 -8.962 -1.954 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.576 -9.786 0.808 1.00 0.00 H new ATOM 0 HB3 GLU A 62 4.967 -10.482 0.001 1.00 0.00 H new ATOM 0 HG2 GLU A 62 6.137 -8.371 -0.030 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.693 -7.477 0.400 1.00 0.00 H new ATOM 986 N ALA A 63 1.896 -10.921 -1.352 1.00 0.00 N ATOM 987 CA ALA A 63 1.094 -12.055 -1.784 1.00 0.00 C ATOM 988 C ALA A 63 0.742 -12.022 -3.278 1.00 0.00 C ATOM 989 O ALA A 63 0.523 -13.079 -3.864 1.00 0.00 O ATOM 990 CB ALA A 63 -0.172 -12.134 -0.929 1.00 0.00 C ATOM 0 H ALA A 63 1.472 -10.410 -0.577 1.00 0.00 H new ATOM 0 HA ALA A 63 1.698 -12.951 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -0.776 -12.983 -1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 63 0.103 -12.260 0.118 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -0.747 -11.215 -1.045 1.00 0.00 H new ATOM 996 N MET A 64 0.680 -10.840 -3.911 1.00 0.00 N ATOM 997 CA MET A 64 0.419 -10.748 -5.345 1.00 0.00 C ATOM 998 C MET A 64 1.554 -11.399 -6.138 1.00 0.00 C ATOM 999 O MET A 64 1.330 -11.859 -7.255 1.00 0.00 O ATOM 1000 CB MET A 64 0.243 -9.287 -5.789 1.00 0.00 C ATOM 1001 CG MET A 64 -0.881 -8.559 -5.044 1.00 0.00 C ATOM 1002 SD MET A 64 -2.571 -9.117 -5.370 1.00 0.00 S ATOM 1003 CE MET A 64 -3.427 -8.248 -4.036 1.00 0.00 C ATOM 0 H MET A 64 0.808 -9.940 -3.448 1.00 0.00 H new ATOM 0 HA MET A 64 -0.510 -11.281 -5.546 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.179 -8.752 -5.633 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.036 -9.262 -6.859 1.00 0.00 H new ATOM 0 HG2 MET A 64 -0.694 -8.650 -3.974 1.00 0.00 H new ATOM 0 HG3 MET A 64 -0.820 -7.499 -5.289 1.00 0.00 H new ATOM 0 HE1 MET A 64 -4.492 -8.475 -4.079 1.00 0.00 H new ATOM 0 HE2 MET A 64 -3.026 -8.571 -3.075 1.00 0.00 H new ATOM 0 HE3 MET A 64 -3.280 -7.174 -4.148 1.00 0.00 H new ATOM 1013 N GLY A 65 2.771 -11.409 -5.579 1.00 0.00 N ATOM 1014 CA GLY A 65 3.944 -12.003 -6.205 1.00 0.00 C ATOM 1015 C GLY A 65 5.143 -11.064 -6.122 1.00 0.00 C ATOM 1016 O GLY A 65 6.280 -11.513 -5.998 1.00 0.00 O ATOM 0 H GLY A 65 2.964 -10.997 -4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.183 -12.947 -5.716 1.00 0.00 H new ATOM 0 HA3 GLY A 65 3.727 -12.231 -7.249 1.00 0.00 H new ATOM 1020 N PHE A 66 4.898 -9.755 -6.214 1.00 0.00 N ATOM 1021 CA PHE A 66 5.956 -8.758 -6.245 1.00 0.00 C ATOM 1022 C PHE A 66 6.439 -8.488 -4.818 1.00 0.00 C ATOM 1023 O PHE A 66 5.634 -8.039 -4.005 1.00 0.00 O ATOM 1024 CB PHE A 66 5.433 -7.474 -6.892 1.00 0.00 C ATOM 1025 CG PHE A 66 5.079 -7.657 -8.354 1.00 0.00 C ATOM 1026 CD1 PHE A 66 6.112 -7.800 -9.298 1.00 0.00 C ATOM 1027 CD2 PHE A 66 3.739 -7.818 -8.756 1.00 0.00 C ATOM 1028 CE1 PHE A 66 5.809 -8.077 -10.640 1.00 0.00 C ATOM 1029 CE2 PHE A 66 3.435 -8.069 -10.106 1.00 0.00 C ATOM 1030 CZ PHE A 66 4.469 -8.190 -11.051 1.00 0.00 C ATOM 0 H PHE A 66 3.958 -9.362 -6.269 1.00 0.00 H new ATOM 0 HA PHE A 66 6.795 -9.125 -6.836 1.00 0.00 H new ATOM 0 HB2 PHE A 66 4.552 -7.132 -6.349 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.187 -6.693 -6.800 1.00 0.00 H new ATOM 0 HD1 PHE A 66 7.142 -7.696 -8.989 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.945 -7.749 -8.028 1.00 0.00 H new ATOM 0 HE1 PHE A 66 6.606 -8.204 -11.358 1.00 0.00 H new ATOM 0 HE2 PHE A 66 2.406 -8.169 -10.417 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.235 -8.369 -12.090 1.00 0.00 H new ATOM 1040 N PRO A 67 7.717 -8.739 -4.490 1.00 0.00 N ATOM 1041 CA PRO A 67 8.232 -8.509 -3.151 1.00 0.00 C ATOM 1042 C PRO A 67 8.235 -7.003 -2.867 1.00 0.00 C ATOM 1043 O PRO A 67 9.029 -6.258 -3.439 1.00 0.00 O ATOM 1044 CB PRO A 67 9.631 -9.132 -3.140 1.00 0.00 C ATOM 1045 CG PRO A 67 10.075 -9.051 -4.601 1.00 0.00 C ATOM 1046 CD PRO A 67 8.767 -9.218 -5.375 1.00 0.00 C ATOM 0 HA PRO A 67 7.627 -8.960 -2.364 1.00 0.00 H new ATOM 0 HB2 PRO A 67 10.308 -8.584 -2.485 1.00 0.00 H new ATOM 0 HB3 PRO A 67 9.608 -10.162 -2.785 1.00 0.00 H new ATOM 0 HG2 PRO A 67 10.555 -8.098 -4.823 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.792 -9.834 -4.848 1.00 0.00 H new ATOM 0 HD2 PRO A 67 8.787 -8.647 -6.303 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.604 -10.261 -5.646 1.00 0.00 H new ATOM 1054 N ALA A 68 7.320 -6.556 -2.003 1.00 0.00 N ATOM 1055 CA ALA A 68 7.133 -5.165 -1.639 1.00 0.00 C ATOM 1056 C ALA A 68 7.860 -4.910 -0.321 1.00 0.00 C ATOM 1057 O ALA A 68 8.646 -5.745 0.127 1.00 0.00 O ATOM 1058 CB ALA A 68 5.627 -4.909 -1.541 1.00 0.00 C ATOM 0 H ALA A 68 6.671 -7.181 -1.526 1.00 0.00 H new ATOM 0 HA ALA A 68 7.548 -4.481 -2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.452 -3.868 -1.268 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.159 -5.115 -2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 68 5.196 -5.561 -0.781 1.00 0.00 H new ATOM 1064 N PHE A 69 7.615 -3.761 0.312 1.00 0.00 N ATOM 1065 CA PHE A 69 8.232 -3.459 1.594 1.00 0.00 C ATOM 1066 C PHE A 69 7.528 -2.303 2.303 1.00 0.00 C ATOM 1067 O PHE A 69 6.810 -1.523 1.676 1.00 0.00 O ATOM 1068 CB PHE A 69 9.733 -3.173 1.415 1.00 0.00 C ATOM 1069 CG PHE A 69 10.560 -3.451 2.650 1.00 0.00 C ATOM 1070 CD1 PHE A 69 10.955 -4.770 2.933 1.00 0.00 C ATOM 1071 CD2 PHE A 69 10.922 -2.408 3.522 1.00 0.00 C ATOM 1072 CE1 PHE A 69 11.719 -5.046 4.079 1.00 0.00 C ATOM 1073 CE2 PHE A 69 11.648 -2.690 4.691 1.00 0.00 C ATOM 1074 CZ PHE A 69 12.062 -4.006 4.962 1.00 0.00 C ATOM 0 H PHE A 69 6.997 -3.032 -0.044 1.00 0.00 H new ATOM 0 HA PHE A 69 8.124 -4.337 2.231 1.00 0.00 H new ATOM 0 HB2 PHE A 69 10.113 -3.778 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 69 9.863 -2.129 1.130 1.00 0.00 H new ATOM 0 HD1 PHE A 69 10.671 -5.572 2.268 1.00 0.00 H new ATOM 0 HD2 PHE A 69 10.642 -1.391 3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.043 -6.056 4.282 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.888 -1.896 5.382 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.643 -4.218 5.847 1.00 0.00 H new ATOM 1084 N VAL A 70 7.741 -2.195 3.617 1.00 0.00 N ATOM 1085 CA VAL A 70 7.175 -1.160 4.474 1.00 0.00 C ATOM 1086 C VAL A 70 8.198 -0.041 4.707 1.00 0.00 C ATOM 1087 O VAL A 70 9.286 -0.298 5.213 1.00 0.00 O ATOM 1088 CB VAL A 70 6.567 -1.781 5.739 1.00 0.00 C ATOM 1089 CG1 VAL A 70 7.647 -2.300 6.663 1.00 0.00 C ATOM 1090 CG2 VAL A 70 5.673 -0.795 6.504 1.00 0.00 C ATOM 0 H VAL A 70 8.333 -2.850 4.127 1.00 0.00 H new ATOM 0 HA VAL A 70 6.336 -0.670 3.980 1.00 0.00 H new ATOM 0 HB VAL A 70 5.945 -2.611 5.403 1.00 0.00 H new ATOM 0 HG11 VAL A 70 7.188 -2.735 7.551 1.00 0.00 H new ATOM 0 HG12 VAL A 70 8.232 -3.061 6.147 1.00 0.00 H new ATOM 0 HG13 VAL A 70 8.300 -1.478 6.957 1.00 0.00 H new ATOM 0 HG21 VAL A 70 5.268 -1.283 7.390 1.00 0.00 H new ATOM 0 HG22 VAL A 70 6.262 0.072 6.805 1.00 0.00 H new ATOM 0 HG23 VAL A 70 4.854 -0.472 5.861 1.00 0.00 H new