USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 518 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 SER OG : rot 180:sc= -1.6! USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -54:sc= 0.0391 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 45 SER OG : rot 163:sc= 1.42 USER MOD Single : A 47 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.029) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN :FLIP amide:sc= -4.88! C(o=-6!,f=-4.9!) USER MOD Single : A 56 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN :FLIP amide:sc= 0 F(o=-0.82,f=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -0.265 K(o=-0.27,f=-1.4) USER MOD Single : A 73 THR OG1 : rot 61:sc= -7.24! USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -1.06 K(o=-1.1,f=-3.6!) USER MOD Single : A 80 TYR OH : rot 180:sc= -0.141 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N ALA A 14 1.483 -10.992 8.615 1.00 0.00 N ATOM 91 CA ALA A 14 1.541 -9.883 7.640 1.00 0.00 C ATOM 92 C ALA A 14 0.382 -8.936 7.898 1.00 0.00 C ATOM 93 O ALA A 14 0.435 -7.779 7.551 1.00 0.00 O ATOM 94 CB ALA A 14 1.481 -10.405 6.212 1.00 0.00 C ATOM 0 HA ALA A 14 2.487 -9.355 7.762 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.525 -9.567 5.516 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.325 -11.071 6.032 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.550 -10.951 6.063 1.00 0.00 H new ATOM 100 N VAL A 15 -0.662 -9.394 8.530 1.00 0.00 N ATOM 101 CA VAL A 15 -1.778 -8.459 8.815 1.00 0.00 C ATOM 102 C VAL A 15 -1.167 -7.246 9.501 1.00 0.00 C ATOM 103 O VAL A 15 -1.372 -6.112 9.101 1.00 0.00 O ATOM 104 CB VAL A 15 -2.811 -9.114 9.718 1.00 0.00 C ATOM 105 CG1 VAL A 15 -4.145 -8.392 9.526 1.00 0.00 C ATOM 106 CG2 VAL A 15 -2.960 -10.584 9.323 1.00 0.00 C ATOM 0 H VAL A 15 -0.788 -10.353 8.854 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.290 -8.174 7.896 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.501 -9.052 10.761 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.901 -8.847 10.166 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.031 -7.341 9.791 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.456 -8.472 8.484 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.699 -11.061 9.967 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.286 -10.651 8.285 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.001 -11.090 9.436 1.00 0.00 H new ATOM 116 N GLU A 16 -0.364 -7.483 10.507 1.00 0.00 N ATOM 117 CA GLU A 16 0.310 -6.352 11.183 1.00 0.00 C ATOM 118 C GLU A 16 1.400 -5.848 10.239 1.00 0.00 C ATOM 119 O GLU A 16 1.622 -4.661 10.116 1.00 0.00 O ATOM 120 CB GLU A 16 0.920 -6.806 12.517 1.00 0.00 C ATOM 121 CG GLU A 16 -0.069 -7.707 13.259 1.00 0.00 C ATOM 122 CD GLU A 16 0.691 -8.849 13.938 1.00 0.00 C ATOM 123 OE1 GLU A 16 0.916 -9.856 13.286 1.00 0.00 O ATOM 124 OE2 GLU A 16 1.035 -8.697 15.099 1.00 0.00 O ATOM 0 H GLU A 16 -0.152 -8.407 10.882 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.403 -5.558 11.407 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.851 -7.343 12.337 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.165 -5.938 13.129 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.617 -7.128 14.002 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.804 -8.109 12.562 1.00 0.00 H new ATOM 131 N SER A 17 2.073 -6.740 9.547 1.00 0.00 N ATOM 132 CA SER A 17 3.126 -6.274 8.595 1.00 0.00 C ATOM 133 C SER A 17 2.524 -5.236 7.642 1.00 0.00 C ATOM 134 O SER A 17 3.079 -4.172 7.434 1.00 0.00 O ATOM 135 CB SER A 17 3.680 -7.434 7.776 1.00 0.00 C ATOM 136 OG SER A 17 4.094 -8.474 8.656 1.00 0.00 O ATOM 0 H SER A 17 1.941 -7.750 9.600 1.00 0.00 H new ATOM 0 HA SER A 17 3.939 -5.836 9.173 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.920 -7.805 7.088 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.521 -7.098 7.170 1.00 0.00 H new ATOM 0 HG SER A 17 4.449 -9.223 8.133 1.00 0.00 H new ATOM 142 N LYS A 18 1.387 -5.532 7.061 1.00 0.00 N ATOM 143 CA LYS A 18 0.760 -4.556 6.128 1.00 0.00 C ATOM 144 C LYS A 18 0.404 -3.294 6.902 1.00 0.00 C ATOM 145 O LYS A 18 0.833 -2.207 6.569 1.00 0.00 O ATOM 146 CB LYS A 18 -0.514 -5.150 5.523 1.00 0.00 C ATOM 147 CG LYS A 18 -1.252 -4.065 4.733 1.00 0.00 C ATOM 148 CD LYS A 18 -0.331 -3.514 3.641 1.00 0.00 C ATOM 149 CE LYS A 18 -1.038 -3.607 2.289 1.00 0.00 C ATOM 150 NZ LYS A 18 -0.031 -3.540 1.193 1.00 0.00 N ATOM 0 H LYS A 18 0.872 -6.402 7.194 1.00 0.00 H new ATOM 0 HA LYS A 18 1.460 -4.323 5.326 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.265 -5.986 4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.156 -5.542 6.311 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.157 -4.477 4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.563 -3.262 5.401 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.071 -2.478 3.858 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.601 -4.079 3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.599 -4.539 2.224 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.757 -2.794 2.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.514 -3.603 0.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.486 -2.640 1.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.638 -4.330 1.288 1.00 0.00 H new ATOM 164 N LEU A 19 -0.376 -3.429 7.939 1.00 0.00 N ATOM 165 CA LEU A 19 -0.755 -2.233 8.737 1.00 0.00 C ATOM 166 C LEU A 19 0.513 -1.482 9.149 1.00 0.00 C ATOM 167 O LEU A 19 0.553 -0.270 9.162 1.00 0.00 O ATOM 168 CB LEU A 19 -1.524 -2.684 9.976 1.00 0.00 C ATOM 169 CG LEU A 19 -2.607 -1.661 10.310 1.00 0.00 C ATOM 170 CD1 LEU A 19 -3.876 -1.972 9.517 1.00 0.00 C ATOM 171 CD2 LEU A 19 -2.909 -1.730 11.806 1.00 0.00 C ATOM 0 H LEU A 19 -0.765 -4.313 8.266 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.386 -1.570 8.145 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.975 -3.661 9.801 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.842 -2.794 10.819 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.260 -0.662 10.047 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.645 -1.239 9.759 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.658 -1.930 8.450 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.231 -2.970 9.775 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.682 -1.003 12.055 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.257 -2.731 12.061 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.004 -1.506 12.371 1.00 0.00 H new ATOM 183 N ALA A 20 1.560 -2.187 9.467 1.00 0.00 N ATOM 184 CA ALA A 20 2.813 -1.486 9.845 1.00 0.00 C ATOM 185 C ALA A 20 3.223 -0.608 8.665 1.00 0.00 C ATOM 186 O ALA A 20 3.525 0.564 8.813 1.00 0.00 O ATOM 187 CB ALA A 20 3.912 -2.507 10.139 1.00 0.00 C ATOM 0 H ALA A 20 1.602 -3.206 9.481 1.00 0.00 H new ATOM 0 HA ALA A 20 2.659 -0.881 10.739 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.828 -1.986 10.416 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.599 -3.152 10.960 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.093 -3.113 9.251 1.00 0.00 H new ATOM 193 N GLU A 21 3.215 -1.168 7.484 1.00 0.00 N ATOM 194 CA GLU A 21 3.582 -0.377 6.278 1.00 0.00 C ATOM 195 C GLU A 21 2.586 0.774 6.113 1.00 0.00 C ATOM 196 O GLU A 21 2.938 1.930 6.226 1.00 0.00 O ATOM 197 CB GLU A 21 3.532 -1.278 5.043 1.00 0.00 C ATOM 198 CG GLU A 21 4.950 -1.499 4.515 1.00 0.00 C ATOM 199 CD GLU A 21 5.711 -2.422 5.469 1.00 0.00 C ATOM 200 OE1 GLU A 21 6.255 -1.920 6.439 1.00 0.00 O ATOM 201 OE2 GLU A 21 5.736 -3.615 5.214 1.00 0.00 O ATOM 0 H GLU A 21 2.969 -2.142 7.305 1.00 0.00 H new ATOM 0 HA GLU A 21 4.590 0.023 6.392 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.073 -2.234 5.296 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.912 -0.821 4.271 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.914 -1.938 3.518 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.469 -0.545 4.424 1.00 0.00 H new ATOM 208 N ILE A 22 1.342 0.473 5.854 1.00 0.00 N ATOM 209 CA ILE A 22 0.341 1.567 5.696 1.00 0.00 C ATOM 210 C ILE A 22 0.527 2.574 6.827 1.00 0.00 C ATOM 211 O ILE A 22 0.559 3.771 6.615 1.00 0.00 O ATOM 212 CB ILE A 22 -1.073 0.979 5.702 1.00 0.00 C ATOM 213 CG1 ILE A 22 -2.094 1.995 6.224 1.00 0.00 C ATOM 214 CG2 ILE A 22 -1.121 -0.263 6.553 1.00 0.00 C ATOM 215 CD1 ILE A 22 -2.193 3.169 5.249 1.00 0.00 C ATOM 0 H ILE A 22 0.978 -0.474 5.746 1.00 0.00 H new ATOM 0 HA ILE A 22 0.487 2.078 4.745 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.330 0.725 4.674 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.069 1.521 6.338 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.796 2.352 7.210 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.132 -0.669 6.547 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.430 -1.005 6.153 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.835 -0.015 7.575 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.920 3.891 5.621 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.219 3.649 5.157 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.511 2.805 4.272 1.00 0.00 H new ATOM 227 N TRP A 23 0.664 2.093 8.022 1.00 0.00 N ATOM 228 CA TRP A 23 0.866 3.005 9.180 1.00 0.00 C ATOM 229 C TRP A 23 1.943 4.041 8.847 1.00 0.00 C ATOM 230 O TRP A 23 1.691 5.226 8.792 1.00 0.00 O ATOM 231 CB TRP A 23 1.346 2.198 10.381 1.00 0.00 C ATOM 232 CG TRP A 23 0.198 1.862 11.273 1.00 0.00 C ATOM 233 CD1 TRP A 23 -0.890 1.149 10.912 1.00 0.00 C ATOM 234 CD2 TRP A 23 0.017 2.204 12.674 1.00 0.00 C ATOM 235 NE1 TRP A 23 -1.726 1.027 12.005 1.00 0.00 N ATOM 236 CE2 TRP A 23 -1.209 1.661 13.117 1.00 0.00 C ATOM 237 CE3 TRP A 23 0.793 2.926 13.593 1.00 0.00 C ATOM 238 CZ2 TRP A 23 -1.647 1.826 14.432 1.00 0.00 C ATOM 239 CZ3 TRP A 23 0.354 3.097 14.914 1.00 0.00 C ATOM 240 CH2 TRP A 23 -0.864 2.547 15.334 1.00 0.00 C ATOM 0 H TRP A 23 0.645 1.100 8.253 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.078 3.503 9.402 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.832 1.283 10.042 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.092 2.768 10.936 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.076 0.741 9.930 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.616 0.529 11.992 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.735 3.353 13.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.586 1.398 14.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.959 3.656 15.612 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.196 2.681 16.353 1.00 0.00 H new ATOM 251 N GLU A 24 3.155 3.597 8.655 1.00 0.00 N ATOM 252 CA GLU A 24 4.265 4.552 8.363 1.00 0.00 C ATOM 253 C GLU A 24 3.978 5.338 7.079 1.00 0.00 C ATOM 254 O GLU A 24 4.370 6.479 6.939 1.00 0.00 O ATOM 255 CB GLU A 24 5.582 3.773 8.225 1.00 0.00 C ATOM 256 CG GLU A 24 5.729 3.221 6.806 1.00 0.00 C ATOM 257 CD GLU A 24 6.869 2.203 6.766 1.00 0.00 C ATOM 258 OE1 GLU A 24 7.979 2.573 7.109 1.00 0.00 O ATOM 259 OE2 GLU A 24 6.612 1.070 6.393 1.00 0.00 O ATOM 0 H GLU A 24 3.426 2.614 8.687 1.00 0.00 H new ATOM 0 HA GLU A 24 4.347 5.263 9.185 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.424 4.425 8.457 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.605 2.955 8.945 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.798 2.751 6.490 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.929 4.034 6.108 1.00 0.00 H new ATOM 266 N ARG A 25 3.314 4.734 6.136 1.00 0.00 N ATOM 267 CA ARG A 25 3.022 5.443 4.858 1.00 0.00 C ATOM 268 C ARG A 25 2.080 6.629 5.100 1.00 0.00 C ATOM 269 O ARG A 25 2.417 7.765 4.829 1.00 0.00 O ATOM 270 CB ARG A 25 2.364 4.469 3.877 1.00 0.00 C ATOM 271 CG ARG A 25 1.791 5.246 2.686 1.00 0.00 C ATOM 272 CD ARG A 25 1.569 4.296 1.509 1.00 0.00 C ATOM 273 NE ARG A 25 2.708 4.408 0.556 1.00 0.00 N ATOM 274 CZ ARG A 25 2.711 3.699 -0.539 1.00 0.00 C ATOM 275 NH1 ARG A 25 3.106 2.455 -0.510 1.00 0.00 N ATOM 276 NH2 ARG A 25 2.314 4.232 -1.663 1.00 0.00 N ATOM 0 H ARG A 25 2.960 3.779 6.193 1.00 0.00 H new ATOM 0 HA ARG A 25 3.959 5.817 4.444 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.094 3.738 3.530 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.571 3.914 4.377 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.850 5.719 2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.475 6.044 2.397 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.481 3.270 1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.634 4.538 1.004 1.00 0.00 H new ATOM 0 HE ARG A 25 3.484 5.038 0.759 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.412 2.038 0.369 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.108 1.901 -1.366 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.002 5.203 -1.685 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.316 3.678 -2.519 1.00 0.00 H new ATOM 290 N VAL A 26 0.893 6.374 5.578 1.00 0.00 N ATOM 291 CA VAL A 26 -0.078 7.487 5.805 1.00 0.00 C ATOM 292 C VAL A 26 0.268 8.257 7.082 1.00 0.00 C ATOM 293 O VAL A 26 0.030 9.444 7.180 1.00 0.00 O ATOM 294 CB VAL A 26 -1.488 6.907 5.931 1.00 0.00 C ATOM 295 CG1 VAL A 26 -2.508 8.047 5.974 1.00 0.00 C ATOM 296 CG2 VAL A 26 -1.778 6.014 4.722 1.00 0.00 C ATOM 0 H VAL A 26 0.552 5.444 5.822 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.027 8.173 4.960 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.559 6.320 6.847 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.512 7.633 6.064 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.302 8.688 6.831 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.438 8.633 5.058 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.782 5.599 4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.707 6.604 3.808 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.052 5.202 4.687 1.00 0.00 H new ATOM 306 N LEU A 27 0.816 7.599 8.065 1.00 0.00 N ATOM 307 CA LEU A 27 1.155 8.310 9.330 1.00 0.00 C ATOM 308 C LEU A 27 2.458 9.100 9.155 1.00 0.00 C ATOM 309 O LEU A 27 2.879 9.821 10.037 1.00 0.00 O ATOM 310 CB LEU A 27 1.297 7.287 10.458 1.00 0.00 C ATOM 311 CG LEU A 27 0.010 6.461 10.539 1.00 0.00 C ATOM 312 CD1 LEU A 27 0.048 5.559 11.774 1.00 0.00 C ATOM 313 CD2 LEU A 27 -1.194 7.401 10.631 1.00 0.00 C ATOM 0 H LEU A 27 1.043 6.605 8.048 1.00 0.00 H new ATOM 0 HA LEU A 27 0.360 9.012 9.581 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.152 6.637 10.273 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.481 7.793 11.406 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.076 5.842 9.646 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.870 4.974 11.826 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.903 4.887 11.707 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.138 6.173 12.670 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.110 6.814 10.689 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.104 8.021 11.523 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.226 8.038 9.747 1.00 0.00 H new ATOM 325 N GLY A 28 3.086 8.983 8.017 1.00 0.00 N ATOM 326 CA GLY A 28 4.349 9.741 7.771 1.00 0.00 C ATOM 327 C GLY A 28 5.404 9.372 8.816 1.00 0.00 C ATOM 328 O GLY A 28 5.952 10.226 9.486 1.00 0.00 O ATOM 0 H GLY A 28 2.779 8.393 7.243 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.725 9.520 6.772 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.151 10.812 7.807 1.00 0.00 H new ATOM 332 N VAL A 29 5.698 8.110 8.959 1.00 0.00 N ATOM 333 CA VAL A 29 6.725 7.696 9.962 1.00 0.00 C ATOM 334 C VAL A 29 7.624 6.624 9.353 1.00 0.00 C ATOM 335 O VAL A 29 7.533 6.311 8.182 1.00 0.00 O ATOM 336 CB VAL A 29 6.049 7.119 11.211 1.00 0.00 C ATOM 337 CG1 VAL A 29 6.714 7.697 12.460 1.00 0.00 C ATOM 338 CG2 VAL A 29 4.561 7.474 11.216 1.00 0.00 C ATOM 0 H VAL A 29 5.275 7.348 8.428 1.00 0.00 H new ATOM 0 HA VAL A 29 7.313 8.570 10.241 1.00 0.00 H new ATOM 0 HB VAL A 29 6.155 6.034 11.205 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.235 7.288 13.350 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.772 7.434 12.464 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.610 8.782 12.458 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.091 7.059 12.108 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.446 8.558 11.216 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.085 7.058 10.328 1.00 0.00 H new ATOM 348 N SER A 30 8.482 6.045 10.146 1.00 0.00 N ATOM 349 CA SER A 30 9.374 4.980 9.618 1.00 0.00 C ATOM 350 C SER A 30 9.563 3.910 10.691 1.00 0.00 C ATOM 351 O SER A 30 10.632 3.359 10.858 1.00 0.00 O ATOM 352 CB SER A 30 10.731 5.577 9.240 1.00 0.00 C ATOM 353 OG SER A 30 11.404 4.688 8.356 1.00 0.00 O ATOM 0 H SER A 30 8.603 6.264 11.135 1.00 0.00 H new ATOM 0 HA SER A 30 8.924 4.535 8.730 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.595 6.548 8.764 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.331 5.742 10.135 1.00 0.00 H new ATOM 0 HG SER A 30 11.459 3.799 8.765 1.00 0.00 H new ATOM 359 N GLY A 31 8.524 3.613 11.418 1.00 0.00 N ATOM 360 CA GLY A 31 8.625 2.580 12.484 1.00 0.00 C ATOM 361 C GLY A 31 7.227 2.023 12.777 1.00 0.00 C ATOM 362 O GLY A 31 6.773 1.124 12.098 1.00 0.00 O ATOM 0 H GLY A 31 7.605 4.044 11.319 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.291 1.777 12.168 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.054 3.013 13.388 1.00 0.00 H new ATOM 366 N ILE A 32 6.547 2.561 13.774 1.00 0.00 N ATOM 367 CA ILE A 32 5.163 2.090 14.135 1.00 0.00 C ATOM 368 C ILE A 32 4.899 0.690 13.576 1.00 0.00 C ATOM 369 O ILE A 32 4.377 0.543 12.489 1.00 0.00 O ATOM 370 CB ILE A 32 4.104 3.049 13.569 1.00 0.00 C ATOM 371 CG1 ILE A 32 4.716 3.991 12.523 1.00 0.00 C ATOM 372 CG2 ILE A 32 3.515 3.883 14.705 1.00 0.00 C ATOM 373 CD1 ILE A 32 4.857 3.258 11.189 1.00 0.00 C ATOM 0 H ILE A 32 6.900 3.318 14.360 1.00 0.00 H new ATOM 0 HA ILE A 32 5.099 2.065 15.223 1.00 0.00 H new ATOM 0 HB ILE A 32 3.325 2.455 13.091 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.086 4.872 12.400 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.691 4.341 12.861 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.764 4.564 14.305 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.053 3.223 15.439 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.308 4.458 15.183 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.292 3.930 10.449 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.505 2.391 11.317 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.875 2.930 10.849 1.00 0.00 H new ATOM 385 N GLY A 33 5.269 -0.343 14.284 1.00 0.00 N ATOM 386 CA GLY A 33 5.036 -1.707 13.732 1.00 0.00 C ATOM 387 C GLY A 33 4.468 -2.664 14.781 1.00 0.00 C ATOM 388 O GLY A 33 4.540 -3.866 14.615 1.00 0.00 O ATOM 0 H GLY A 33 5.713 -0.304 15.201 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.347 -1.644 12.889 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.974 -2.107 13.348 1.00 0.00 H new ATOM 392 N ILE A 34 3.884 -2.182 15.842 1.00 0.00 N ATOM 393 CA ILE A 34 3.320 -3.143 16.823 1.00 0.00 C ATOM 394 C ILE A 34 2.558 -2.408 17.938 1.00 0.00 C ATOM 395 O ILE A 34 3.118 -1.673 18.727 1.00 0.00 O ATOM 396 CB ILE A 34 4.454 -4.002 17.411 1.00 0.00 C ATOM 397 CG1 ILE A 34 3.900 -5.376 17.817 1.00 0.00 C ATOM 398 CG2 ILE A 34 5.074 -3.315 18.633 1.00 0.00 C ATOM 399 CD1 ILE A 34 3.127 -5.262 19.133 1.00 0.00 C ATOM 0 H ILE A 34 3.775 -1.193 16.067 1.00 0.00 H new ATOM 0 HA ILE A 34 2.609 -3.792 16.312 1.00 0.00 H new ATOM 0 HB ILE A 34 5.227 -4.127 16.653 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.246 -5.759 17.034 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.717 -6.089 17.927 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.873 -3.938 19.034 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.481 -2.347 18.339 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.309 -3.170 19.396 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.738 -6.241 19.413 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.793 -4.899 19.916 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.299 -4.564 19.009 1.00 0.00 H new ATOM 411 N LEU A 35 1.276 -2.619 17.989 1.00 0.00 N ATOM 412 CA LEU A 35 0.418 -1.977 19.019 1.00 0.00 C ATOM 413 C LEU A 35 0.880 -0.546 19.289 1.00 0.00 C ATOM 414 O LEU A 35 0.911 -0.094 20.416 1.00 0.00 O ATOM 415 CB LEU A 35 0.450 -2.784 20.317 1.00 0.00 C ATOM 416 CG LEU A 35 -0.811 -2.472 21.126 1.00 0.00 C ATOM 417 CD1 LEU A 35 -1.901 -3.492 20.792 1.00 0.00 C ATOM 418 CD2 LEU A 35 -0.491 -2.540 22.619 1.00 0.00 C ATOM 0 H LEU A 35 0.773 -3.226 17.342 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.604 -1.951 18.641 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.502 -3.850 20.097 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.340 -2.534 20.895 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.162 -1.471 20.875 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.798 -3.268 21.369 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.132 -3.442 19.728 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.550 -4.494 21.041 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.390 -2.318 23.194 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.138 -3.540 22.870 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.283 -1.811 22.859 1.00 0.00 H new ATOM 430 N ASP A 36 1.206 0.180 18.258 1.00 0.00 N ATOM 431 CA ASP A 36 1.631 1.597 18.451 1.00 0.00 C ATOM 432 C ASP A 36 0.389 2.461 18.717 1.00 0.00 C ATOM 433 O ASP A 36 -0.718 1.971 18.761 1.00 0.00 O ATOM 434 CB ASP A 36 2.323 2.095 17.186 1.00 0.00 C ATOM 435 CG ASP A 36 3.837 2.116 17.402 1.00 0.00 C ATOM 436 OD1 ASP A 36 4.378 1.080 17.753 1.00 0.00 O ATOM 437 OD2 ASP A 36 4.429 3.165 17.214 1.00 0.00 O ATOM 0 H ASP A 36 1.197 -0.144 17.291 1.00 0.00 H new ATOM 0 HA ASP A 36 2.318 1.662 19.295 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.075 1.448 16.345 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.968 3.094 16.935 1.00 0.00 H new ATOM 442 N ASN A 37 0.557 3.745 18.881 1.00 0.00 N ATOM 443 CA ASN A 37 -0.629 4.618 19.128 1.00 0.00 C ATOM 444 C ASN A 37 -0.809 5.566 17.938 1.00 0.00 C ATOM 445 O ASN A 37 0.004 6.434 17.699 1.00 0.00 O ATOM 446 CB ASN A 37 -0.418 5.431 20.410 1.00 0.00 C ATOM 447 CG ASN A 37 -0.533 4.510 21.627 1.00 0.00 C ATOM 448 OD1 ASN A 37 0.296 3.646 21.828 1.00 0.00 O ATOM 449 ND2 ASN A 37 -1.534 4.660 22.453 1.00 0.00 N ATOM 0 H ASN A 37 1.456 4.226 18.855 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.520 4.001 19.244 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.562 5.907 20.393 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.159 6.228 20.473 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.619 4.051 23.267 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.230 5.386 22.284 1.00 0.00 H new ATOM 456 N PHE A 38 -1.865 5.400 17.182 1.00 0.00 N ATOM 457 CA PHE A 38 -2.076 6.300 15.994 1.00 0.00 C ATOM 458 C PHE A 38 -1.740 7.742 16.381 1.00 0.00 C ATOM 459 O PHE A 38 -1.356 8.537 15.547 1.00 0.00 O ATOM 460 CB PHE A 38 -3.542 6.237 15.511 1.00 0.00 C ATOM 461 CG PHE A 38 -3.824 4.916 14.826 1.00 0.00 C ATOM 462 CD1 PHE A 38 -3.202 4.587 13.615 1.00 0.00 C ATOM 463 CD2 PHE A 38 -4.700 4.009 15.421 1.00 0.00 C ATOM 464 CE1 PHE A 38 -3.454 3.350 13.013 1.00 0.00 C ATOM 465 CE2 PHE A 38 -4.955 2.777 14.819 1.00 0.00 C ATOM 466 CZ PHE A 38 -4.331 2.444 13.621 1.00 0.00 C ATOM 0 H PHE A 38 -2.584 4.692 17.328 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.424 5.964 15.187 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.215 6.364 16.359 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.739 7.059 14.822 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.528 5.288 13.146 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.184 4.262 16.353 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.973 3.094 12.081 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.638 2.081 15.283 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.523 1.486 13.160 1.00 0.00 H new ATOM 563 N SER A 45 -7.354 11.997 13.323 1.00 0.00 N ATOM 564 CA SER A 45 -7.524 10.549 13.013 1.00 0.00 C ATOM 565 C SER A 45 -7.724 10.361 11.505 1.00 0.00 C ATOM 566 O SER A 45 -7.784 9.253 11.013 1.00 0.00 O ATOM 567 CB SER A 45 -8.746 10.011 13.758 1.00 0.00 C ATOM 568 OG SER A 45 -8.374 8.854 14.496 1.00 0.00 O ATOM 0 HA SER A 45 -6.633 10.006 13.328 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.142 10.773 14.429 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.539 9.766 13.051 1.00 0.00 H new ATOM 0 HG SER A 45 -9.053 8.669 15.178 1.00 0.00 H new ATOM 574 N LEU A 46 -7.827 11.435 10.766 1.00 0.00 N ATOM 575 CA LEU A 46 -8.024 11.311 9.293 1.00 0.00 C ATOM 576 C LEU A 46 -6.967 10.366 8.713 1.00 0.00 C ATOM 577 O LEU A 46 -7.281 9.318 8.180 1.00 0.00 O ATOM 578 CB LEU A 46 -7.892 12.691 8.644 1.00 0.00 C ATOM 579 CG LEU A 46 -9.254 13.140 8.113 1.00 0.00 C ATOM 580 CD1 LEU A 46 -9.654 12.267 6.923 1.00 0.00 C ATOM 581 CD2 LEU A 46 -10.304 13.003 9.219 1.00 0.00 C ATOM 0 H LEU A 46 -7.783 12.391 11.119 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.017 10.909 9.091 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.518 13.412 9.371 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.167 12.654 7.831 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.192 14.181 7.795 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -10.625 12.588 6.546 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -8.908 12.364 6.134 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.714 11.226 7.240 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.275 13.323 8.841 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -10.364 11.962 9.537 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.022 13.626 10.068 1.00 0.00 H new ATOM 593 N LYS A 47 -5.714 10.722 8.815 1.00 0.00 N ATOM 594 CA LYS A 47 -4.647 9.835 8.273 1.00 0.00 C ATOM 595 C LYS A 47 -4.923 8.401 8.724 1.00 0.00 C ATOM 596 O LYS A 47 -5.029 7.489 7.920 1.00 0.00 O ATOM 597 CB LYS A 47 -3.284 10.290 8.800 1.00 0.00 C ATOM 598 CG LYS A 47 -2.755 11.428 7.924 1.00 0.00 C ATOM 599 CD LYS A 47 -1.611 12.142 8.646 1.00 0.00 C ATOM 600 CE LYS A 47 -0.510 12.484 7.639 1.00 0.00 C ATOM 601 NZ LYS A 47 -1.002 13.530 6.698 1.00 0.00 N ATOM 0 H LYS A 47 -5.385 11.585 9.248 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.640 9.884 7.184 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.374 10.624 9.834 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.583 9.456 8.795 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.406 11.034 6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.556 12.134 7.704 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.978 13.051 9.123 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.212 11.506 9.436 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.378 12.839 8.162 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.218 11.591 7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.219 13.847 6.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.761 13.136 6.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.370 14.338 7.239 1.00 0.00 H new ATOM 615 N ALA A 48 -5.060 8.187 10.005 1.00 0.00 N ATOM 616 CA ALA A 48 -5.351 6.812 10.478 1.00 0.00 C ATOM 617 C ALA A 48 -6.504 6.268 9.644 1.00 0.00 C ATOM 618 O ALA A 48 -6.465 5.150 9.173 1.00 0.00 O ATOM 619 CB ALA A 48 -5.749 6.829 11.952 1.00 0.00 C ATOM 0 H ALA A 48 -4.983 8.898 10.733 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.466 6.185 10.371 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.959 5.812 12.284 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.933 7.243 12.544 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.639 7.444 12.081 1.00 0.00 H new ATOM 625 N MET A 49 -7.523 7.062 9.426 1.00 0.00 N ATOM 626 CA MET A 49 -8.644 6.573 8.585 1.00 0.00 C ATOM 627 C MET A 49 -8.027 6.027 7.307 1.00 0.00 C ATOM 628 O MET A 49 -8.335 4.939 6.869 1.00 0.00 O ATOM 629 CB MET A 49 -9.616 7.715 8.244 1.00 0.00 C ATOM 630 CG MET A 49 -11.018 7.182 7.843 1.00 0.00 C ATOM 631 SD MET A 49 -10.973 5.413 7.407 1.00 0.00 S ATOM 632 CE MET A 49 -11.948 5.506 5.886 1.00 0.00 C ATOM 0 H MET A 49 -7.622 8.010 9.789 1.00 0.00 H new ATOM 0 HA MET A 49 -9.211 5.809 9.116 1.00 0.00 H new ATOM 0 HB2 MET A 49 -9.712 8.379 9.103 1.00 0.00 H new ATOM 0 HB3 MET A 49 -9.206 8.309 7.427 1.00 0.00 H new ATOM 0 HG2 MET A 49 -11.714 7.335 8.668 1.00 0.00 H new ATOM 0 HG3 MET A 49 -11.396 7.755 6.996 1.00 0.00 H new ATOM 0 HE1 MET A 49 -12.041 4.510 5.452 1.00 0.00 H new ATOM 0 HE2 MET A 49 -12.940 5.897 6.113 1.00 0.00 H new ATOM 0 HE3 MET A 49 -11.451 6.166 5.175 1.00 0.00 H new ATOM 642 N ALA A 50 -7.115 6.763 6.726 1.00 0.00 N ATOM 643 CA ALA A 50 -6.444 6.255 5.503 1.00 0.00 C ATOM 644 C ALA A 50 -5.999 4.830 5.804 1.00 0.00 C ATOM 645 O ALA A 50 -6.246 3.912 5.048 1.00 0.00 O ATOM 646 CB ALA A 50 -5.226 7.119 5.179 1.00 0.00 C ATOM 0 H ALA A 50 -6.812 7.683 7.045 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.118 6.285 4.647 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -4.739 6.740 4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -5.544 8.148 5.012 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.525 7.086 6.013 1.00 0.00 H new ATOM 652 N VAL A 51 -5.374 4.636 6.937 1.00 0.00 N ATOM 653 CA VAL A 51 -4.952 3.261 7.321 1.00 0.00 C ATOM 654 C VAL A 51 -6.196 2.372 7.320 1.00 0.00 C ATOM 655 O VAL A 51 -6.269 1.375 6.622 1.00 0.00 O ATOM 656 CB VAL A 51 -4.341 3.284 8.724 1.00 0.00 C ATOM 657 CG1 VAL A 51 -3.636 1.957 9.000 1.00 0.00 C ATOM 658 CG2 VAL A 51 -3.331 4.431 8.831 1.00 0.00 C ATOM 0 H VAL A 51 -5.140 5.368 7.608 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.209 2.881 6.620 1.00 0.00 H new ATOM 0 HB VAL A 51 -5.134 3.432 9.457 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.202 1.977 10.000 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -4.356 1.142 8.933 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.846 1.805 8.264 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.899 4.443 9.832 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.539 4.288 8.096 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.835 5.379 8.642 1.00 0.00 H new ATOM 668 N ALA A 52 -7.194 2.742 8.077 1.00 0.00 N ATOM 669 CA ALA A 52 -8.440 1.935 8.092 1.00 0.00 C ATOM 670 C ALA A 52 -8.840 1.683 6.639 1.00 0.00 C ATOM 671 O ALA A 52 -9.318 0.622 6.286 1.00 0.00 O ATOM 672 CB ALA A 52 -9.546 2.697 8.822 1.00 0.00 C ATOM 0 H ALA A 52 -7.197 3.564 8.681 1.00 0.00 H new ATOM 0 HA ALA A 52 -8.283 0.990 8.613 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -10.457 2.098 8.829 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -9.235 2.896 9.848 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -9.736 3.641 8.311 1.00 0.00 H new ATOM 678 N ALA A 53 -8.608 2.648 5.785 1.00 0.00 N ATOM 679 CA ALA A 53 -8.929 2.461 4.346 1.00 0.00 C ATOM 680 C ALA A 53 -7.989 1.382 3.818 1.00 0.00 C ATOM 681 O ALA A 53 -8.378 0.508 3.069 1.00 0.00 O ATOM 682 CB ALA A 53 -8.697 3.772 3.588 1.00 0.00 C ATOM 0 H ALA A 53 -8.210 3.556 6.027 1.00 0.00 H new ATOM 0 HA ALA A 53 -9.971 2.171 4.211 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.934 3.629 2.534 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -9.338 4.550 4.002 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.654 4.071 3.688 1.00 0.00 H new ATOM 688 N GLN A 54 -6.756 1.422 4.249 1.00 0.00 N ATOM 689 CA GLN A 54 -5.783 0.383 3.827 1.00 0.00 C ATOM 690 C GLN A 54 -6.388 -0.969 4.175 1.00 0.00 C ATOM 691 O GLN A 54 -6.148 -1.963 3.522 1.00 0.00 O ATOM 692 CB GLN A 54 -4.471 0.577 4.585 1.00 0.00 C ATOM 693 CG GLN A 54 -3.367 -0.222 3.899 1.00 0.00 C ATOM 694 CD GLN A 54 -2.656 0.662 2.870 1.00 0.00 C ATOM 695 OE1 GLN A 54 -3.289 1.678 2.353 1.00 0.00 O flip ATOM 696 NE2 GLN A 54 -1.511 0.428 2.541 1.00 0.00 N flip ATOM 0 H GLN A 54 -6.383 2.134 4.877 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.577 0.448 2.759 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.207 1.634 4.612 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -4.583 0.250 5.619 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.652 -0.583 4.639 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.790 -1.099 3.409 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -1.016 -0.367 2.946 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -1.044 1.026 1.860 1.00 0.00 H new ATOM 705 N VAL A 55 -7.193 -0.996 5.202 1.00 0.00 N ATOM 706 CA VAL A 55 -7.849 -2.268 5.608 1.00 0.00 C ATOM 707 C VAL A 55 -8.962 -2.599 4.610 1.00 0.00 C ATOM 708 O VAL A 55 -8.924 -3.606 3.942 1.00 0.00 O ATOM 709 CB VAL A 55 -8.450 -2.114 7.007 1.00 0.00 C ATOM 710 CG1 VAL A 55 -8.792 -3.495 7.568 1.00 0.00 C ATOM 711 CG2 VAL A 55 -7.442 -1.424 7.931 1.00 0.00 C ATOM 0 H VAL A 55 -7.425 -0.187 5.779 1.00 0.00 H new ATOM 0 HA VAL A 55 -7.112 -3.071 5.619 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.355 -1.509 6.946 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.220 -3.387 8.565 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -9.514 -3.985 6.914 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.886 -4.099 7.626 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -7.874 -1.317 8.926 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.535 -2.025 7.993 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.199 -0.439 7.533 1.00 0.00 H new ATOM 721 N HIS A 56 -9.950 -1.756 4.495 1.00 0.00 N ATOM 722 CA HIS A 56 -11.055 -2.031 3.530 1.00 0.00 C ATOM 723 C HIS A 56 -10.464 -2.315 2.146 1.00 0.00 C ATOM 724 O HIS A 56 -10.961 -3.144 1.407 1.00 0.00 O ATOM 725 CB HIS A 56 -11.974 -0.807 3.456 1.00 0.00 C ATOM 726 CG HIS A 56 -13.199 -1.140 2.648 1.00 0.00 C ATOM 727 ND1 HIS A 56 -14.243 -1.894 3.161 1.00 0.00 N ATOM 728 CD2 HIS A 56 -13.564 -0.820 1.364 1.00 0.00 C ATOM 729 CE1 HIS A 56 -15.177 -2.003 2.197 1.00 0.00 C ATOM 730 NE2 HIS A 56 -14.812 -1.365 1.081 1.00 0.00 N ATOM 0 H HIS A 56 -10.042 -0.890 5.026 1.00 0.00 H new ATOM 0 HA HIS A 56 -11.627 -2.897 3.862 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.262 -0.496 4.460 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.444 0.031 3.002 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -12.972 -0.234 0.677 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -16.107 -2.540 2.312 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -15.336 -1.293 0.209 1.00 0.00 H new ATOM 738 N ARG A 57 -9.406 -1.641 1.786 1.00 0.00 N ATOM 739 CA ARG A 57 -8.788 -1.882 0.450 1.00 0.00 C ATOM 740 C ARG A 57 -8.021 -3.205 0.483 1.00 0.00 C ATOM 741 O ARG A 57 -8.116 -4.014 -0.419 1.00 0.00 O ATOM 742 CB ARG A 57 -7.824 -0.740 0.117 1.00 0.00 C ATOM 743 CG ARG A 57 -8.561 0.332 -0.691 1.00 0.00 C ATOM 744 CD ARG A 57 -8.711 -0.135 -2.139 1.00 0.00 C ATOM 745 NE ARG A 57 -9.954 -0.946 -2.271 1.00 0.00 N ATOM 746 CZ ARG A 57 -10.033 -1.870 -3.188 1.00 0.00 C ATOM 747 NH1 ARG A 57 -10.068 -1.536 -4.448 1.00 0.00 N ATOM 748 NH2 ARG A 57 -10.084 -3.128 -2.843 1.00 0.00 N ATOM 0 H ARG A 57 -8.943 -0.935 2.358 1.00 0.00 H new ATOM 0 HA ARG A 57 -9.567 -1.928 -0.311 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -7.424 -0.308 1.035 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.976 -1.120 -0.452 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -9.542 0.521 -0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -8.010 1.272 -0.656 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.752 0.725 -2.808 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.844 -0.727 -2.433 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.742 -0.779 -1.645 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -10.034 -0.552 -4.716 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -10.130 -2.258 -5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -10.062 -3.388 -1.857 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -10.146 -3.851 -3.560 1.00 0.00 H new ATOM 762 N GLU A 58 -7.267 -3.431 1.521 1.00 0.00 N ATOM 763 CA GLU A 58 -6.496 -4.701 1.628 1.00 0.00 C ATOM 764 C GLU A 58 -7.466 -5.861 1.857 1.00 0.00 C ATOM 765 O GLU A 58 -7.249 -6.969 1.409 1.00 0.00 O ATOM 766 CB GLU A 58 -5.535 -4.606 2.814 1.00 0.00 C ATOM 767 CG GLU A 58 -4.248 -3.908 2.374 1.00 0.00 C ATOM 768 CD GLU A 58 -3.652 -4.642 1.172 1.00 0.00 C ATOM 769 OE1 GLU A 58 -3.767 -5.856 1.127 1.00 0.00 O ATOM 770 OE2 GLU A 58 -3.088 -3.979 0.317 1.00 0.00 O ATOM 0 H GLU A 58 -7.151 -2.788 2.304 1.00 0.00 H new ATOM 0 HA GLU A 58 -5.933 -4.869 0.710 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.001 -4.053 3.629 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.309 -5.603 3.193 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.456 -2.870 2.113 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.532 -3.892 3.195 1.00 0.00 H new ATOM 777 N TYR A 59 -8.535 -5.606 2.555 1.00 0.00 N ATOM 778 CA TYR A 59 -9.532 -6.673 2.829 1.00 0.00 C ATOM 779 C TYR A 59 -10.937 -6.073 2.810 1.00 0.00 C ATOM 780 O TYR A 59 -11.121 -4.881 2.952 1.00 0.00 O ATOM 781 CB TYR A 59 -9.298 -7.275 4.221 1.00 0.00 C ATOM 782 CG TYR A 59 -7.864 -7.081 4.654 1.00 0.00 C ATOM 783 CD1 TYR A 59 -7.453 -5.851 5.180 1.00 0.00 C ATOM 784 CD2 TYR A 59 -6.952 -8.136 4.545 1.00 0.00 C ATOM 785 CE1 TYR A 59 -6.128 -5.674 5.595 1.00 0.00 C ATOM 786 CE2 TYR A 59 -5.628 -7.961 4.961 1.00 0.00 C ATOM 787 CZ TYR A 59 -5.215 -6.730 5.486 1.00 0.00 C ATOM 788 OH TYR A 59 -3.909 -6.560 5.899 1.00 0.00 O ATOM 0 H TYR A 59 -8.762 -4.694 2.951 1.00 0.00 H new ATOM 0 HA TYR A 59 -9.429 -7.445 2.066 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -9.967 -6.806 4.942 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -9.538 -8.338 4.208 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.159 -5.038 5.266 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.270 -9.085 4.140 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.810 -4.724 5.999 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -4.924 -8.776 4.877 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.410 -7.391 5.755 1.00 0.00 H new ATOM 798 N GLN A 60 -11.929 -6.903 2.679 1.00 0.00 N ATOM 799 CA GLN A 60 -13.328 -6.413 2.698 1.00 0.00 C ATOM 800 C GLN A 60 -13.840 -6.601 4.123 1.00 0.00 C ATOM 801 O GLN A 60 -14.963 -7.004 4.355 1.00 0.00 O ATOM 802 CB GLN A 60 -14.175 -7.232 1.720 1.00 0.00 C ATOM 803 CG GLN A 60 -14.054 -6.636 0.316 1.00 0.00 C ATOM 804 CD GLN A 60 -14.750 -7.554 -0.693 1.00 0.00 C ATOM 805 OE1 GLN A 60 -15.673 -8.379 -0.281 1.00 0.00 O flip ATOM 806 NE2 GLN A 60 -14.450 -7.518 -1.871 1.00 0.00 N flip ATOM 0 H GLN A 60 -11.828 -7.911 2.558 1.00 0.00 H new ATOM 0 HA GLN A 60 -13.386 -5.366 2.399 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -13.843 -8.270 1.716 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -15.218 -7.232 2.038 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -14.504 -5.644 0.291 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -13.004 -6.516 0.050 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -13.729 -6.873 -2.194 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -14.920 -8.132 -2.536 1.00 0.00 H new ATOM 815 N VAL A 61 -12.994 -6.326 5.079 1.00 0.00 N ATOM 816 CA VAL A 61 -13.371 -6.497 6.508 1.00 0.00 C ATOM 817 C VAL A 61 -13.913 -5.174 7.050 1.00 0.00 C ATOM 818 O VAL A 61 -13.590 -4.112 6.556 1.00 0.00 O ATOM 819 CB VAL A 61 -12.121 -6.913 7.293 1.00 0.00 C ATOM 820 CG1 VAL A 61 -11.036 -5.845 7.130 1.00 0.00 C ATOM 821 CG2 VAL A 61 -12.463 -7.072 8.777 1.00 0.00 C ATOM 0 H VAL A 61 -12.045 -5.985 4.926 1.00 0.00 H new ATOM 0 HA VAL A 61 -14.141 -7.262 6.610 1.00 0.00 H new ATOM 0 HB VAL A 61 -11.758 -7.865 6.907 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -10.148 -6.141 7.688 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -10.784 -5.741 6.075 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -11.403 -4.892 7.511 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -11.569 -7.368 9.327 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -12.833 -6.125 9.169 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -13.230 -7.837 8.894 1.00 0.00 H new ATOM 831 N GLU A 62 -14.747 -5.231 8.050 1.00 0.00 N ATOM 832 CA GLU A 62 -15.325 -3.977 8.611 1.00 0.00 C ATOM 833 C GLU A 62 -14.349 -3.341 9.603 1.00 0.00 C ATOM 834 O GLU A 62 -14.110 -3.856 10.677 1.00 0.00 O ATOM 835 CB GLU A 62 -16.639 -4.297 9.326 1.00 0.00 C ATOM 836 CG GLU A 62 -17.561 -3.080 9.261 1.00 0.00 C ATOM 837 CD GLU A 62 -18.623 -3.301 8.183 1.00 0.00 C ATOM 838 OE1 GLU A 62 -18.606 -4.355 7.570 1.00 0.00 O ATOM 839 OE2 GLU A 62 -19.435 -2.412 7.989 1.00 0.00 O ATOM 0 H GLU A 62 -15.054 -6.091 8.504 1.00 0.00 H new ATOM 0 HA GLU A 62 -15.509 -3.277 7.796 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -17.120 -5.157 8.859 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -16.445 -4.565 10.365 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -18.037 -2.919 10.228 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -16.982 -2.184 9.038 1.00 0.00 H new ATOM 846 N LEU A 63 -13.796 -2.213 9.248 1.00 0.00 N ATOM 847 CA LEU A 63 -12.846 -1.514 10.159 1.00 0.00 C ATOM 848 C LEU A 63 -13.029 -0.001 9.987 1.00 0.00 C ATOM 849 O LEU A 63 -12.252 0.644 9.311 1.00 0.00 O ATOM 850 CB LEU A 63 -11.408 -1.907 9.807 1.00 0.00 C ATOM 851 CG LEU A 63 -10.511 -1.717 11.033 1.00 0.00 C ATOM 852 CD1 LEU A 63 -10.592 -2.953 11.929 1.00 0.00 C ATOM 853 CD2 LEU A 63 -9.063 -1.523 10.582 1.00 0.00 C ATOM 0 H LEU A 63 -13.963 -1.742 8.359 1.00 0.00 H new ATOM 0 HA LEU A 63 -13.043 -1.797 11.193 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -11.374 -2.945 9.476 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -11.045 -1.297 8.980 1.00 0.00 H new ATOM 0 HG LEU A 63 -10.846 -0.840 11.587 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -9.952 -2.813 12.800 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -11.622 -3.099 12.255 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -10.260 -3.829 11.372 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.425 -1.388 11.455 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.735 -2.401 10.025 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.996 -0.642 9.944 1.00 0.00 H new ATOM 865 N PRO A 64 -14.070 0.511 10.598 1.00 0.00 N ATOM 866 CA PRO A 64 -14.413 1.943 10.531 1.00 0.00 C ATOM 867 C PRO A 64 -13.530 2.745 11.488 1.00 0.00 C ATOM 868 O PRO A 64 -12.597 2.224 12.065 1.00 0.00 O ATOM 869 CB PRO A 64 -15.879 1.981 10.973 1.00 0.00 C ATOM 870 CG PRO A 64 -16.123 0.691 11.795 1.00 0.00 C ATOM 871 CD PRO A 64 -14.999 -0.294 11.419 1.00 0.00 C ATOM 0 HA PRO A 64 -14.262 2.378 9.543 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -16.080 2.868 11.574 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -16.544 2.023 10.110 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -16.109 0.905 12.864 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -17.101 0.267 11.568 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -14.505 -0.691 12.306 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -15.387 -1.146 10.861 1.00 0.00 H new ATOM 879 N LEU A 65 -13.812 4.007 11.667 1.00 0.00 N ATOM 880 CA LEU A 65 -12.975 4.813 12.592 1.00 0.00 C ATOM 881 C LEU A 65 -13.386 4.516 14.032 1.00 0.00 C ATOM 882 O LEU A 65 -12.553 4.422 14.908 1.00 0.00 O ATOM 883 CB LEU A 65 -13.122 6.309 12.284 1.00 0.00 C ATOM 884 CG LEU A 65 -12.515 6.646 10.903 1.00 0.00 C ATOM 885 CD1 LEU A 65 -11.895 8.041 10.943 1.00 0.00 C ATOM 886 CD2 LEU A 65 -11.413 5.651 10.519 1.00 0.00 C ATOM 0 H LEU A 65 -14.578 4.508 11.217 1.00 0.00 H new ATOM 0 HA LEU A 65 -11.927 4.545 12.457 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -14.176 6.587 12.301 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -12.626 6.895 13.058 1.00 0.00 H new ATOM 0 HG LEU A 65 -13.319 6.595 10.168 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -11.467 8.277 9.969 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -12.663 8.774 11.189 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -11.111 8.069 11.700 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -11.007 5.916 9.543 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -10.618 5.684 11.264 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -11.830 4.645 10.477 1.00 0.00 H new ATOM 898 N LYS A 66 -14.652 4.330 14.290 1.00 0.00 N ATOM 899 CA LYS A 66 -15.058 3.999 15.681 1.00 0.00 C ATOM 900 C LYS A 66 -14.222 2.799 16.114 1.00 0.00 C ATOM 901 O LYS A 66 -13.780 2.699 17.242 1.00 0.00 O ATOM 902 CB LYS A 66 -16.547 3.644 15.723 1.00 0.00 C ATOM 903 CG LYS A 66 -17.359 4.771 15.080 1.00 0.00 C ATOM 904 CD LYS A 66 -18.118 4.227 13.868 1.00 0.00 C ATOM 905 CE LYS A 66 -18.828 5.377 13.154 1.00 0.00 C ATOM 906 NZ LYS A 66 -20.175 4.926 12.701 1.00 0.00 N ATOM 0 H LYS A 66 -15.409 4.392 13.610 1.00 0.00 H new ATOM 0 HA LYS A 66 -14.897 4.847 16.346 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -16.723 2.707 15.195 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -16.867 3.493 16.754 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -18.059 5.187 15.804 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -16.697 5.581 14.774 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -17.428 3.732 13.185 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -18.844 3.479 14.186 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -18.925 6.231 13.825 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -18.238 5.708 12.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -20.658 5.709 12.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -20.071 4.124 12.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -20.737 4.630 13.524 1.00 0.00 H new ATOM 920 N VAL A 67 -13.972 1.906 15.195 1.00 0.00 N ATOM 921 CA VAL A 67 -13.127 0.723 15.502 1.00 0.00 C ATOM 922 C VAL A 67 -11.683 1.211 15.620 1.00 0.00 C ATOM 923 O VAL A 67 -10.972 0.870 16.544 1.00 0.00 O ATOM 924 CB VAL A 67 -13.262 -0.295 14.361 1.00 0.00 C ATOM 925 CG1 VAL A 67 -12.008 -1.165 14.264 1.00 0.00 C ATOM 926 CG2 VAL A 67 -14.473 -1.192 14.622 1.00 0.00 C ATOM 0 H VAL A 67 -14.321 1.948 14.238 1.00 0.00 H new ATOM 0 HA VAL A 67 -13.433 0.242 16.431 1.00 0.00 H new ATOM 0 HB VAL A 67 -13.390 0.247 13.424 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -12.123 -1.880 13.449 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -11.141 -0.533 14.072 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -11.865 -1.703 15.201 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -14.571 -1.916 13.813 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -14.338 -1.719 15.566 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -15.374 -0.581 14.673 1.00 0.00 H new ATOM 936 N LEU A 68 -11.258 2.036 14.700 1.00 0.00 N ATOM 937 CA LEU A 68 -9.878 2.578 14.772 1.00 0.00 C ATOM 938 C LEU A 68 -9.767 3.393 16.061 1.00 0.00 C ATOM 939 O LEU A 68 -8.702 3.571 16.609 1.00 0.00 O ATOM 940 CB LEU A 68 -9.614 3.473 13.553 1.00 0.00 C ATOM 941 CG LEU A 68 -8.119 3.500 13.227 1.00 0.00 C ATOM 942 CD1 LEU A 68 -7.855 2.631 12.000 1.00 0.00 C ATOM 943 CD2 LEU A 68 -7.687 4.933 12.914 1.00 0.00 C ATOM 0 H LEU A 68 -11.810 2.355 13.904 1.00 0.00 H new ATOM 0 HA LEU A 68 -9.143 1.773 14.772 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -10.174 3.103 12.694 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -9.968 4.484 13.753 1.00 0.00 H new ATOM 0 HG LEU A 68 -7.558 3.123 14.082 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -6.791 2.648 11.764 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -8.165 1.607 12.206 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -8.420 3.017 11.152 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.622 4.950 12.682 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -8.251 5.304 12.058 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.880 5.568 13.778 1.00 0.00 H new ATOM 955 N PHE A 69 -10.880 3.874 16.559 1.00 0.00 N ATOM 956 CA PHE A 69 -10.858 4.658 17.825 1.00 0.00 C ATOM 957 C PHE A 69 -10.976 3.693 19.008 1.00 0.00 C ATOM 958 O PHE A 69 -10.369 3.885 20.043 1.00 0.00 O ATOM 959 CB PHE A 69 -12.021 5.647 17.847 1.00 0.00 C ATOM 960 CG PHE A 69 -11.551 6.982 17.324 1.00 0.00 C ATOM 961 CD1 PHE A 69 -10.758 7.809 18.130 1.00 0.00 C ATOM 962 CD2 PHE A 69 -11.902 7.394 16.033 1.00 0.00 C ATOM 963 CE1 PHE A 69 -10.317 9.045 17.646 1.00 0.00 C ATOM 964 CE2 PHE A 69 -11.462 8.630 15.548 1.00 0.00 C ATOM 965 CZ PHE A 69 -10.669 9.456 16.354 1.00 0.00 C ATOM 0 H PHE A 69 -11.802 3.755 16.140 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.924 5.215 17.894 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -12.843 5.273 17.236 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -12.402 5.755 18.862 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.487 7.492 19.126 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -12.513 6.757 15.411 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -9.706 9.682 18.268 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -11.734 8.947 14.552 1.00 0.00 H new ATOM 0 HZ PHE A 69 -10.329 10.410 15.979 1.00 0.00 H new ATOM 975 N ALA A 70 -11.742 2.646 18.850 1.00 0.00 N ATOM 976 CA ALA A 70 -11.890 1.652 19.953 1.00 0.00 C ATOM 977 C ALA A 70 -10.580 0.888 20.087 1.00 0.00 C ATOM 978 O ALA A 70 -10.212 0.420 21.146 1.00 0.00 O ATOM 979 CB ALA A 70 -12.996 0.654 19.597 1.00 0.00 C ATOM 0 H ALA A 70 -12.272 2.436 18.004 1.00 0.00 H new ATOM 0 HA ALA A 70 -12.140 2.164 20.882 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -13.104 -0.072 20.403 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -13.937 1.187 19.460 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -12.735 0.136 18.674 1.00 0.00 H new ATOM 985 N GLN A 71 -9.893 0.743 18.994 1.00 0.00 N ATOM 986 CA GLN A 71 -8.610 -0.007 18.989 1.00 0.00 C ATOM 987 C GLN A 71 -7.678 0.693 18.004 1.00 0.00 C ATOM 988 O GLN A 71 -7.360 0.163 16.960 1.00 0.00 O ATOM 989 CB GLN A 71 -8.866 -1.460 18.543 1.00 0.00 C ATOM 990 CG GLN A 71 -10.367 -1.667 18.270 1.00 0.00 C ATOM 991 CD GLN A 71 -10.732 -3.142 18.377 1.00 0.00 C ATOM 992 OE1 GLN A 71 -9.876 -4.003 18.333 1.00 0.00 O ATOM 993 NE2 GLN A 71 -11.988 -3.465 18.524 1.00 0.00 N ATOM 0 H GLN A 71 -10.170 1.119 18.087 1.00 0.00 H new ATOM 0 HA GLN A 71 -8.163 -0.029 19.983 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -8.290 -1.681 17.644 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -8.529 -2.152 19.315 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -10.955 -1.089 18.982 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -10.616 -1.296 17.276 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -12.701 -2.737 18.560 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -12.256 -4.446 18.603 1.00 0.00 H new ATOM 1002 N PRO A 72 -7.303 1.894 18.364 1.00 0.00 N ATOM 1003 CA PRO A 72 -6.441 2.745 17.531 1.00 0.00 C ATOM 1004 C PRO A 72 -4.979 2.303 17.572 1.00 0.00 C ATOM 1005 O PRO A 72 -4.114 3.075 17.932 1.00 0.00 O ATOM 1006 CB PRO A 72 -6.591 4.138 18.160 1.00 0.00 C ATOM 1007 CG PRO A 72 -7.077 3.915 19.611 1.00 0.00 C ATOM 1008 CD PRO A 72 -7.702 2.510 19.650 1.00 0.00 C ATOM 0 HA PRO A 72 -6.727 2.704 16.480 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -5.642 4.674 18.147 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.305 4.742 17.600 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -6.247 3.990 20.314 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -7.807 4.673 19.897 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -7.332 1.934 20.498 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -8.787 2.560 19.747 1.00 0.00 H new ATOM 1016 N THR A 73 -4.666 1.097 17.185 1.00 0.00 N ATOM 1017 CA THR A 73 -3.231 0.720 17.206 1.00 0.00 C ATOM 1018 C THR A 73 -2.895 -0.386 16.188 1.00 0.00 C ATOM 1019 O THR A 73 -3.753 -0.911 15.507 1.00 0.00 O ATOM 1020 CB THR A 73 -2.844 0.312 18.616 1.00 0.00 C ATOM 1021 OG1 THR A 73 -1.519 -0.169 18.607 1.00 0.00 O ATOM 1022 CG2 THR A 73 -3.795 -0.765 19.113 1.00 0.00 C ATOM 0 H THR A 73 -5.318 0.380 16.866 1.00 0.00 H new ATOM 0 HA THR A 73 -2.645 1.589 16.905 1.00 0.00 H new ATOM 0 HB THR A 73 -2.909 1.170 19.285 1.00 0.00 H new ATOM 0 HG1 THR A 73 -0.916 0.540 18.300 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.516 -1.057 20.125 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.814 -0.378 19.114 1.00 0.00 H new ATOM 0 HG23 THR A 73 -3.737 -1.633 18.456 1.00 0.00 H new ATOM 1030 N ILE A 74 -1.621 -0.695 16.065 1.00 0.00 N ATOM 1031 CA ILE A 74 -1.143 -1.708 15.070 1.00 0.00 C ATOM 1032 C ILE A 74 -1.591 -3.137 15.389 1.00 0.00 C ATOM 1033 O ILE A 74 -2.203 -3.792 14.569 1.00 0.00 O ATOM 1034 CB ILE A 74 0.383 -1.659 15.023 1.00 0.00 C ATOM 1035 CG1 ILE A 74 0.819 -0.263 14.571 1.00 0.00 C ATOM 1036 CG2 ILE A 74 0.893 -2.705 14.028 1.00 0.00 C ATOM 1037 CD1 ILE A 74 2.331 -0.232 14.355 1.00 0.00 C ATOM 0 H ILE A 74 -0.879 -0.277 16.626 1.00 0.00 H new ATOM 0 HA ILE A 74 -1.586 -1.451 14.108 1.00 0.00 H new ATOM 0 HB ILE A 74 0.794 -1.871 16.010 1.00 0.00 H new ATOM 0 HG12 ILE A 74 0.306 0.006 13.648 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.535 0.476 15.320 1.00 0.00 H new ATOM 0 HG21 ILE A 74 1.982 -2.673 13.992 1.00 0.00 H new ATOM 0 HG22 ILE A 74 0.570 -3.697 14.345 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.491 -2.492 13.038 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.632 0.765 14.034 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.837 -0.481 15.288 1.00 0.00 H new ATOM 0 HD13 ILE A 74 2.604 -0.958 13.589 1.00 0.00 H new ATOM 1049 N LYS A 75 -1.276 -3.646 16.543 1.00 0.00 N ATOM 1050 CA LYS A 75 -1.673 -5.048 16.853 1.00 0.00 C ATOM 1051 C LYS A 75 -3.192 -5.146 16.827 1.00 0.00 C ATOM 1052 O LYS A 75 -3.766 -5.919 16.087 1.00 0.00 O ATOM 1053 CB LYS A 75 -1.162 -5.438 18.240 1.00 0.00 C ATOM 1054 CG LYS A 75 -0.535 -6.832 18.181 1.00 0.00 C ATOM 1055 CD LYS A 75 -0.328 -7.357 19.602 1.00 0.00 C ATOM 1056 CE LYS A 75 -1.395 -8.407 19.921 1.00 0.00 C ATOM 1057 NZ LYS A 75 -2.351 -7.853 20.922 1.00 0.00 N ATOM 0 H LYS A 75 -0.766 -3.160 17.280 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.242 -5.722 16.113 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -0.427 -4.711 18.586 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.982 -5.427 18.958 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -1.180 -7.509 17.622 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.418 -6.792 17.654 1.00 0.00 H new ATOM 0 HD2 LYS A 75 0.666 -7.793 19.698 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -0.386 -6.536 20.316 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -1.926 -8.690 19.012 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -0.927 -9.311 20.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -3.077 -8.565 21.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -1.838 -7.604 21.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -2.806 -7.002 20.534 1.00 0.00 H new ATOM 1071 N ALA A 76 -3.845 -4.360 17.628 1.00 0.00 N ATOM 1072 CA ALA A 76 -5.326 -4.392 17.651 1.00 0.00 C ATOM 1073 C ALA A 76 -5.852 -4.323 16.215 1.00 0.00 C ATOM 1074 O ALA A 76 -6.596 -5.176 15.783 1.00 0.00 O ATOM 1075 CB ALA A 76 -5.831 -3.196 18.456 1.00 0.00 C ATOM 0 H ALA A 76 -3.415 -3.694 18.270 1.00 0.00 H new ATOM 0 HA ALA A 76 -5.679 -5.314 18.114 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -6.921 -3.208 18.481 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -5.444 -3.253 19.474 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -5.489 -2.272 17.989 1.00 0.00 H new ATOM 1081 N LEU A 77 -5.463 -3.325 15.464 1.00 0.00 N ATOM 1082 CA LEU A 77 -5.944 -3.233 14.054 1.00 0.00 C ATOM 1083 C LEU A 77 -5.604 -4.531 13.325 1.00 0.00 C ATOM 1084 O LEU A 77 -6.478 -5.276 12.927 1.00 0.00 O ATOM 1085 CB LEU A 77 -5.238 -2.073 13.341 1.00 0.00 C ATOM 1086 CG LEU A 77 -6.034 -0.760 13.440 1.00 0.00 C ATOM 1087 CD1 LEU A 77 -6.727 -0.489 12.107 1.00 0.00 C ATOM 1088 CD2 LEU A 77 -7.086 -0.818 14.547 1.00 0.00 C ATOM 0 H LEU A 77 -4.839 -2.576 15.763 1.00 0.00 H new ATOM 0 HA LEU A 77 -7.021 -3.067 14.051 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.249 -1.930 13.775 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -5.091 -2.329 12.292 1.00 0.00 H new ATOM 0 HG LEU A 77 -5.333 0.040 13.679 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -7.292 0.441 12.173 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -5.979 -0.404 11.319 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -7.405 -1.310 11.876 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -7.627 0.128 14.585 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -7.786 -1.628 14.342 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -6.597 -0.995 15.505 1.00 0.00 H new ATOM 1100 N ALA A 78 -4.337 -4.809 13.150 1.00 0.00 N ATOM 1101 CA ALA A 78 -3.941 -6.060 12.451 1.00 0.00 C ATOM 1102 C ALA A 78 -4.803 -7.200 12.970 1.00 0.00 C ATOM 1103 O ALA A 78 -5.340 -7.977 12.217 1.00 0.00 O ATOM 1104 CB ALA A 78 -2.469 -6.363 12.726 1.00 0.00 C ATOM 0 H ALA A 78 -3.563 -4.222 13.462 1.00 0.00 H new ATOM 0 HA ALA A 78 -4.082 -5.944 11.376 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.184 -7.281 12.211 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.854 -5.539 12.365 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -2.317 -6.486 13.798 1.00 0.00 H new ATOM 1110 N GLN A 79 -4.957 -7.293 14.257 1.00 0.00 N ATOM 1111 CA GLN A 79 -5.805 -8.372 14.821 1.00 0.00 C ATOM 1112 C GLN A 79 -7.232 -8.187 14.306 1.00 0.00 C ATOM 1113 O GLN A 79 -7.824 -9.088 13.747 1.00 0.00 O ATOM 1114 CB GLN A 79 -5.790 -8.272 16.346 1.00 0.00 C ATOM 1115 CG GLN A 79 -4.417 -8.683 16.880 1.00 0.00 C ATOM 1116 CD GLN A 79 -4.153 -10.154 16.543 1.00 0.00 C ATOM 1117 OE1 GLN A 79 -5.032 -10.849 16.074 1.00 0.00 O ATOM 1118 NE2 GLN A 79 -2.971 -10.661 16.768 1.00 0.00 N ATOM 0 H GLN A 79 -4.532 -6.669 14.943 1.00 0.00 H new ATOM 0 HA GLN A 79 -5.428 -9.350 14.521 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -6.020 -7.252 16.655 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -6.562 -8.915 16.769 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -3.642 -8.054 16.441 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -4.376 -8.534 17.959 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -2.233 -10.078 17.162 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -2.786 -11.640 16.550 1.00 0.00 H new ATOM 1127 N TYR A 80 -7.784 -7.017 14.479 1.00 0.00 N ATOM 1128 CA TYR A 80 -9.167 -6.761 13.993 1.00 0.00 C ATOM 1129 C TYR A 80 -9.330 -7.362 12.597 1.00 0.00 C ATOM 1130 O TYR A 80 -10.353 -7.923 12.260 1.00 0.00 O ATOM 1131 CB TYR A 80 -9.410 -5.253 13.926 1.00 0.00 C ATOM 1132 CG TYR A 80 -10.885 -4.976 14.081 1.00 0.00 C ATOM 1133 CD1 TYR A 80 -11.780 -5.367 13.078 1.00 0.00 C ATOM 1134 CD2 TYR A 80 -11.358 -4.333 15.230 1.00 0.00 C ATOM 1135 CE1 TYR A 80 -13.148 -5.113 13.224 1.00 0.00 C ATOM 1136 CE2 TYR A 80 -12.725 -4.082 15.378 1.00 0.00 C ATOM 1137 CZ TYR A 80 -13.621 -4.470 14.374 1.00 0.00 C ATOM 1138 OH TYR A 80 -14.971 -4.221 14.520 1.00 0.00 O ATOM 0 H TYR A 80 -7.334 -6.225 14.938 1.00 0.00 H new ATOM 0 HA TYR A 80 -9.885 -7.216 14.675 1.00 0.00 H new ATOM 0 HB2 TYR A 80 -8.849 -4.748 14.712 1.00 0.00 H new ATOM 0 HB3 TYR A 80 -9.052 -4.858 12.975 1.00 0.00 H new ATOM 0 HD1 TYR A 80 -11.415 -5.865 12.192 1.00 0.00 H new ATOM 0 HD2 TYR A 80 -10.667 -4.031 16.003 1.00 0.00 H new ATOM 0 HE1 TYR A 80 -13.839 -5.413 12.450 1.00 0.00 H new ATOM 0 HE2 TYR A 80 -13.090 -3.589 16.267 1.00 0.00 H new ATOM 0 HH TYR A 80 -15.130 -3.769 15.375 1.00 0.00 H new ATOM 1148 N VAL A 81 -8.315 -7.247 11.785 1.00 0.00 N ATOM 1149 CA VAL A 81 -8.381 -7.808 10.403 1.00 0.00 C ATOM 1150 C VAL A 81 -7.925 -9.258 10.434 1.00 0.00 C ATOM 1151 O VAL A 81 -8.679 -10.184 10.203 1.00 0.00 O ATOM 1152 CB VAL A 81 -7.419 -7.047 9.474 1.00 0.00 C ATOM 1153 CG1 VAL A 81 -8.104 -6.786 8.141 1.00 0.00 C ATOM 1154 CG2 VAL A 81 -7.000 -5.719 10.113 1.00 0.00 C ATOM 0 H VAL A 81 -7.436 -6.786 12.020 1.00 0.00 H new ATOM 0 HA VAL A 81 -9.405 -7.720 10.041 1.00 0.00 H new ATOM 0 HB VAL A 81 -6.527 -7.652 9.313 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -7.424 -6.247 7.482 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -8.379 -7.735 7.681 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -9.001 -6.189 8.304 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -6.320 -5.192 9.444 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -7.883 -5.105 10.289 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.499 -5.914 11.061 1.00 0.00 H new ATOM 1164 N ALA A 82 -6.674 -9.432 10.714 1.00 0.00 N ATOM 1165 CA ALA A 82 -6.064 -10.774 10.773 1.00 0.00 C ATOM 1166 C ALA A 82 -7.014 -11.777 11.438 1.00 0.00 C ATOM 1167 O ALA A 82 -6.950 -12.962 11.178 1.00 0.00 O ATOM 1168 CB ALA A 82 -4.771 -10.643 11.570 1.00 0.00 C ATOM 0 H ALA A 82 -6.026 -8.669 10.912 1.00 0.00 H new ATOM 0 HA ALA A 82 -5.861 -11.148 9.769 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -4.286 -11.617 11.638 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -4.105 -9.940 11.070 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -4.997 -10.279 12.572 1.00 0.00 H new ATOM 1174 N THR A 83 -7.902 -11.323 12.283 1.00 0.00 N ATOM 1175 CA THR A 83 -8.849 -12.273 12.937 1.00 0.00 C ATOM 1176 C THR A 83 -10.232 -11.624 13.048 1.00 0.00 C ATOM 1177 O THR A 83 -11.192 -12.243 12.621 1.00 0.00 O ATOM 1178 CB THR A 83 -8.326 -12.654 14.331 1.00 0.00 C ATOM 1179 OG1 THR A 83 -8.903 -13.891 14.723 1.00 0.00 O ATOM 1180 CG2 THR A 83 -8.694 -11.575 15.354 1.00 0.00 C ATOM 0 H THR A 83 -8.012 -10.344 12.547 1.00 0.00 H new ATOM 0 HA THR A 83 -8.929 -13.178 12.334 1.00 0.00 H new ATOM 0 HB THR A 83 -7.240 -12.743 14.290 1.00 0.00 H new ATOM 0 HG1 THR A 83 -8.571 -14.140 15.611 1.00 0.00 H new ATOM 0 HG21 THR A 83 -8.316 -11.860 16.336 1.00 0.00 H new ATOM 0 HG22 THR A 83 -8.250 -10.625 15.056 1.00 0.00 H new ATOM 0 HG23 THR A 83 -9.778 -11.471 15.399 1.00 0.00 H new