USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 462 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 46 GLN : amide:sc= -3.71! C(o=-4.1!,f=-8.3!) USER MOD Set 1.2: A 76 LYS NZ :NH3+ 131:sc= -0.426 (180deg=-0.0911) USER MOD Set 2.1: A 24 THR OG1 : rot 78:sc= 1.25 USER MOD Set 2.2: A 33 THR OG1 : rot -9:sc= 1.25 USER MOD Single : A 21 LYS NZ :NH3+ -176:sc= 0.521 (180deg=0.399) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.858 K(o=0.86,f=-3.3!) USER MOD Single : A 40 THR OG1 : rot -87:sc= 0.784 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0.137 X(o=0.14,f=-0.092) USER MOD Single : A 56 LYS NZ :NH3+ -173:sc= 1.12 (180deg=0.953) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.279 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 60 GLN :FLIP amide:sc=-0.00863 F(o=-2.5!,f=-0.0086) USER MOD Single : A 69 THR OG1 : rot 65:sc= -0.709 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 41:sc= -0.101 USER MOD Single : A 84 ASN : amide:sc= -0.861! C(o=-0.86!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.155 0.544 -5.404 1.00 0.00 N ATOM 29 CA LEU A 20 -10.307 -0.506 -4.854 1.00 0.00 C ATOM 30 C LEU A 20 -10.360 -0.455 -3.337 1.00 0.00 C ATOM 31 O LEU A 20 -10.370 0.626 -2.750 1.00 0.00 O ATOM 32 CB LEU A 20 -8.860 -0.354 -5.335 1.00 0.00 C ATOM 33 CG LEU A 20 -8.432 -1.304 -6.458 1.00 0.00 C ATOM 34 CD1 LEU A 20 -8.495 -2.751 -5.991 1.00 0.00 C ATOM 35 CD2 LEU A 20 -9.296 -1.104 -7.691 1.00 0.00 C ATOM 0 HA LEU A 20 -10.677 -1.470 -5.202 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.715 0.671 -5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.196 -0.504 -4.484 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.400 -1.073 -6.723 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.187 -3.409 -6.803 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.828 -2.888 -5.140 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.515 -2.993 -5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.974 -1.789 -8.476 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.338 -1.302 -7.441 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.196 -0.077 -8.042 1.00 0.00 H new ATOM 47 N LYS A 21 -10.430 -1.611 -2.700 1.00 0.00 N ATOM 48 CA LYS A 21 -10.512 -1.626 -1.257 1.00 0.00 C ATOM 49 C LYS A 21 -9.280 -2.268 -0.640 1.00 0.00 C ATOM 50 O LYS A 21 -9.164 -3.488 -0.573 1.00 0.00 O ATOM 51 CB LYS A 21 -11.771 -2.365 -0.831 1.00 0.00 C ATOM 52 CG LYS A 21 -13.014 -1.842 -1.522 1.00 0.00 C ATOM 53 CD LYS A 21 -14.232 -2.676 -1.195 1.00 0.00 C ATOM 54 CE LYS A 21 -14.056 -4.130 -1.607 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.705 -4.274 -3.048 1.00 0.00 N ATOM 0 H LYS A 21 -10.432 -2.527 -3.148 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.557 -0.597 -0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.657 -3.427 -1.051 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.894 -2.274 0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.189 -0.809 -1.221 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.856 -1.837 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.430 -2.624 -0.124 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.103 -2.259 -1.701 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.275 -4.585 -0.998 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.977 -4.676 -1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.662 -5.283 -3.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.428 -3.805 -3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.779 -3.835 -3.225 1.00 0.00 H new ATOM 69 N CYS A 22 -8.356 -1.436 -0.204 1.00 0.00 N ATOM 70 CA CYS A 22 -7.174 -1.913 0.483 1.00 0.00 C ATOM 71 C CYS A 22 -7.068 -1.264 1.853 1.00 0.00 C ATOM 72 O CYS A 22 -7.775 -0.293 2.145 1.00 0.00 O ATOM 73 CB CYS A 22 -5.918 -1.655 -0.355 1.00 0.00 C ATOM 74 SG CYS A 22 -5.677 -2.868 -1.696 1.00 0.00 S ATOM 0 H CYS A 22 -8.402 -0.423 -0.314 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.260 -2.991 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.977 -0.656 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.046 -1.669 0.298 1.00 0.00 H new ATOM 79 N PHE A 23 -6.208 -1.813 2.698 1.00 0.00 N ATOM 80 CA PHE A 23 -6.074 -1.322 4.061 1.00 0.00 C ATOM 81 C PHE A 23 -5.380 0.031 4.091 1.00 0.00 C ATOM 82 O PHE A 23 -4.351 0.216 3.453 1.00 0.00 O ATOM 83 CB PHE A 23 -5.270 -2.307 4.915 1.00 0.00 C ATOM 84 CG PHE A 23 -5.885 -3.670 5.044 1.00 0.00 C ATOM 85 CD1 PHE A 23 -7.035 -3.857 5.794 1.00 0.00 C ATOM 86 CD2 PHE A 23 -5.304 -4.768 4.427 1.00 0.00 C ATOM 87 CE1 PHE A 23 -7.596 -5.112 5.926 1.00 0.00 C ATOM 88 CE2 PHE A 23 -5.863 -6.025 4.555 1.00 0.00 C ATOM 89 CZ PHE A 23 -7.010 -6.197 5.306 1.00 0.00 C ATOM 0 H PHE A 23 -5.595 -2.595 2.465 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.080 -1.219 4.468 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.274 -2.412 4.485 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.144 -1.884 5.912 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.498 -3.011 6.281 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.406 -4.639 3.841 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.492 -5.244 6.514 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.404 -6.873 4.068 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.447 -7.179 5.408 1.00 0.00 H new ATOM 99 N THR A 24 -5.954 0.969 4.813 1.00 0.00 N ATOM 100 CA THR A 24 -5.252 2.200 5.120 1.00 0.00 C ATOM 101 C THR A 24 -5.064 2.286 6.625 1.00 0.00 C ATOM 102 O THR A 24 -6.016 2.117 7.384 1.00 0.00 O ATOM 103 CB THR A 24 -5.998 3.446 4.601 1.00 0.00 C ATOM 104 OG1 THR A 24 -6.157 3.362 3.179 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.243 4.722 4.950 1.00 0.00 C ATOM 0 H THR A 24 -6.897 0.906 5.196 1.00 0.00 H new ATOM 0 HA THR A 24 -4.287 2.182 4.614 1.00 0.00 H new ATOM 0 HB THR A 24 -6.976 3.478 5.081 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.895 2.753 2.968 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.792 5.584 4.572 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.143 4.801 6.033 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.253 4.695 4.496 1.00 0.00 H new ATOM 113 N ARG A 25 -3.835 2.512 7.046 1.00 0.00 N ATOM 114 CA ARG A 25 -3.514 2.476 8.463 1.00 0.00 C ATOM 115 C ARG A 25 -3.410 3.892 9.022 1.00 0.00 C ATOM 116 O ARG A 25 -2.474 4.625 8.700 1.00 0.00 O ATOM 117 CB ARG A 25 -2.189 1.730 8.649 1.00 0.00 C ATOM 118 CG ARG A 25 -1.847 1.373 10.087 1.00 0.00 C ATOM 119 CD ARG A 25 -0.553 0.577 10.134 1.00 0.00 C ATOM 120 NE ARG A 25 -0.317 -0.074 11.424 1.00 0.00 N ATOM 121 CZ ARG A 25 0.044 -1.352 11.540 1.00 0.00 C ATOM 122 NH1 ARG A 25 0.118 -2.111 10.456 1.00 0.00 N ATOM 123 NH2 ARG A 25 0.318 -1.873 12.729 1.00 0.00 N ATOM 0 H ARG A 25 -3.046 2.721 6.434 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.306 1.958 9.005 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.220 0.813 8.061 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.385 2.342 8.242 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.746 2.281 10.681 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.657 0.792 10.528 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.573 -0.181 9.351 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.282 1.242 9.913 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.434 0.477 12.275 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.101 -1.716 9.541 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.393 -3.090 10.537 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.253 -1.294 13.567 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.593 -2.852 12.806 1.00 0.00 H new ATOM 182 N ARG A 30 -6.264 -1.290 11.274 1.00 0.00 N ATOM 183 CA ARG A 30 -6.340 -1.853 9.940 1.00 0.00 C ATOM 184 C ARG A 30 -7.766 -1.752 9.440 1.00 0.00 C ATOM 185 O ARG A 30 -8.663 -2.430 9.943 1.00 0.00 O ATOM 186 CB ARG A 30 -5.877 -3.306 9.940 1.00 0.00 C ATOM 187 CG ARG A 30 -4.559 -3.490 10.655 1.00 0.00 C ATOM 188 CD ARG A 30 -4.134 -4.947 10.714 1.00 0.00 C ATOM 189 NE ARG A 30 -3.589 -5.407 9.436 1.00 0.00 N ATOM 190 CZ ARG A 30 -2.282 -5.442 9.171 1.00 0.00 C ATOM 191 NH1 ARG A 30 -1.411 -5.099 10.109 1.00 0.00 N ATOM 192 NH2 ARG A 30 -1.842 -5.832 7.979 1.00 0.00 N ATOM 0 HA ARG A 30 -5.681 -1.293 9.276 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.636 -3.926 10.417 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.781 -3.654 8.912 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.789 -2.909 10.147 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.640 -3.096 11.668 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.385 -5.076 11.496 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.990 -5.564 10.987 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.239 -5.716 8.713 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.741 -4.810 11.030 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.411 -5.125 9.910 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.506 -6.108 7.256 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.840 -5.855 7.788 1.00 0.00 H new ATOM 206 N THR A 31 -7.960 -0.919 8.447 1.00 0.00 N ATOM 207 CA THR A 31 -9.302 -0.677 7.947 1.00 0.00 C ATOM 208 C THR A 31 -9.358 -0.798 6.427 1.00 0.00 C ATOM 209 O THR A 31 -8.495 -0.274 5.717 1.00 0.00 O ATOM 210 CB THR A 31 -9.804 0.718 8.384 1.00 0.00 C ATOM 211 OG1 THR A 31 -9.839 0.794 9.814 1.00 0.00 O ATOM 212 CG2 THR A 31 -11.196 1.008 7.833 1.00 0.00 C ATOM 0 H THR A 31 -7.221 -0.401 7.971 1.00 0.00 H new ATOM 0 HA THR A 31 -9.954 -1.438 8.375 1.00 0.00 H new ATOM 0 HB THR A 31 -9.114 1.461 7.985 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.156 1.680 10.087 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.518 1.997 8.160 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.170 0.976 6.744 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.896 0.258 8.201 1.00 0.00 H new ATOM 220 N VAL A 32 -10.363 -1.518 5.942 1.00 0.00 N ATOM 221 CA VAL A 32 -10.589 -1.637 4.510 1.00 0.00 C ATOM 222 C VAL A 32 -11.167 -0.338 3.968 1.00 0.00 C ATOM 223 O VAL A 32 -12.329 -0.017 4.214 1.00 0.00 O ATOM 224 CB VAL A 32 -11.565 -2.788 4.181 1.00 0.00 C ATOM 225 CG1 VAL A 32 -11.772 -2.912 2.679 1.00 0.00 C ATOM 226 CG2 VAL A 32 -11.072 -4.102 4.762 1.00 0.00 C ATOM 0 H VAL A 32 -11.032 -2.027 6.520 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.627 -1.851 4.044 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.525 -2.552 4.640 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.463 -3.729 2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.185 -1.981 2.291 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.816 -3.115 2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.777 -4.896 4.516 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.095 -4.342 4.342 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.990 -4.013 5.845 1.00 0.00 H new ATOM 236 N THR A 33 -10.356 0.416 3.254 1.00 0.00 N ATOM 237 CA THR A 33 -10.836 1.648 2.667 1.00 0.00 C ATOM 238 C THR A 33 -11.010 1.493 1.169 1.00 0.00 C ATOM 239 O THR A 33 -10.278 0.742 0.527 1.00 0.00 O ATOM 240 CB THR A 33 -9.887 2.822 2.944 1.00 0.00 C ATOM 241 OG1 THR A 33 -8.554 2.481 2.537 1.00 0.00 O ATOM 242 CG2 THR A 33 -9.893 3.196 4.419 1.00 0.00 C ATOM 0 H THR A 33 -9.376 0.201 3.069 1.00 0.00 H new ATOM 0 HA THR A 33 -11.798 1.866 3.130 1.00 0.00 H new ATOM 0 HB THR A 33 -10.235 3.681 2.371 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.517 1.530 2.303 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.212 4.030 4.586 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.901 3.485 4.717 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.571 2.340 5.013 1.00 0.00 H new ATOM 250 N THR A 34 -11.978 2.200 0.626 1.00 0.00 N ATOM 251 CA THR A 34 -12.258 2.137 -0.792 1.00 0.00 C ATOM 252 C THR A 34 -11.805 3.421 -1.483 1.00 0.00 C ATOM 253 O THR A 34 -12.351 4.500 -1.248 1.00 0.00 O ATOM 254 CB THR A 34 -13.762 1.877 -1.033 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.154 2.299 -2.341 1.00 0.00 O ATOM 256 CG2 THR A 34 -14.608 2.577 0.018 1.00 0.00 C ATOM 0 H THR A 34 -12.587 2.829 1.149 1.00 0.00 H new ATOM 0 HA THR A 34 -11.698 1.307 -1.223 1.00 0.00 H new ATOM 0 HB THR A 34 -13.928 0.803 -0.954 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.109 2.122 -2.469 1.00 0.00 H new ATOM 0 HG21 THR A 34 -15.663 2.379 -0.173 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.342 2.204 1.007 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.427 3.651 -0.025 1.00 0.00 H new ATOM 264 N CYS A 35 -10.789 3.294 -2.318 1.00 0.00 N ATOM 265 CA CYS A 35 -10.219 4.434 -3.020 1.00 0.00 C ATOM 266 C CYS A 35 -10.827 4.580 -4.412 1.00 0.00 C ATOM 267 O CYS A 35 -11.486 3.668 -4.910 1.00 0.00 O ATOM 268 CB CYS A 35 -8.701 4.273 -3.104 1.00 0.00 C ATOM 269 SG CYS A 35 -8.162 2.593 -3.535 1.00 0.00 S ATOM 0 H CYS A 35 -10.337 2.404 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.451 5.343 -2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.312 4.970 -3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.262 4.550 -2.145 1.00 0.00 H new ATOM 274 N ALA A 36 -10.602 5.735 -5.032 1.00 0.00 N ATOM 275 CA ALA A 36 -11.180 6.028 -6.336 1.00 0.00 C ATOM 276 C ALA A 36 -10.443 5.293 -7.453 1.00 0.00 C ATOM 277 O ALA A 36 -9.416 4.655 -7.214 1.00 0.00 O ATOM 278 CB ALA A 36 -11.156 7.529 -6.586 1.00 0.00 C ATOM 0 H ALA A 36 -10.023 6.483 -4.650 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.212 5.678 -6.336 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.590 7.742 -7.563 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.735 8.036 -5.814 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.126 7.886 -6.560 1.00 0.00 H new ATOM 284 N GLU A 37 -10.966 5.412 -8.674 1.00 0.00 N ATOM 285 CA GLU A 37 -10.394 4.742 -9.838 1.00 0.00 C ATOM 286 C GLU A 37 -8.948 5.166 -10.068 1.00 0.00 C ATOM 287 O GLU A 37 -8.146 4.411 -10.621 1.00 0.00 O ATOM 288 CB GLU A 37 -11.230 5.057 -11.076 1.00 0.00 C ATOM 289 CG GLU A 37 -12.667 4.572 -10.979 1.00 0.00 C ATOM 290 CD GLU A 37 -12.762 3.068 -10.815 1.00 0.00 C ATOM 291 OE1 GLU A 37 -12.456 2.563 -9.714 1.00 0.00 O ATOM 292 OE2 GLU A 37 -13.151 2.379 -11.780 1.00 0.00 O ATOM 0 H GLU A 37 -11.793 5.972 -8.881 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.404 3.668 -9.651 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -11.229 6.135 -11.240 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.760 4.602 -11.947 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -13.155 5.058 -10.134 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -13.210 4.872 -11.876 1.00 0.00 H new ATOM 299 N GLU A 38 -8.630 6.383 -9.647 1.00 0.00 N ATOM 300 CA GLU A 38 -7.267 6.882 -9.702 1.00 0.00 C ATOM 301 C GLU A 38 -6.318 5.934 -8.978 1.00 0.00 C ATOM 302 O GLU A 38 -5.382 5.397 -9.567 1.00 0.00 O ATOM 303 CB GLU A 38 -7.191 8.273 -9.078 1.00 0.00 C ATOM 304 CG GLU A 38 -8.066 8.398 -7.854 1.00 0.00 C ATOM 305 CD GLU A 38 -7.802 9.645 -7.037 1.00 0.00 C ATOM 306 OE1 GLU A 38 -8.123 10.747 -7.517 1.00 0.00 O ATOM 307 OE2 GLU A 38 -7.292 9.510 -5.901 1.00 0.00 O ATOM 0 H GLU A 38 -9.304 7.045 -9.262 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.965 6.943 -10.748 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.158 8.492 -8.808 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.492 9.017 -9.815 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.111 8.393 -8.164 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.917 7.523 -7.222 1.00 0.00 H new ATOM 314 N GLN A 39 -6.614 5.687 -7.714 1.00 0.00 N ATOM 315 CA GLN A 39 -5.719 4.935 -6.854 1.00 0.00 C ATOM 316 C GLN A 39 -5.981 3.437 -6.978 1.00 0.00 C ATOM 317 O GLN A 39 -6.184 2.753 -5.982 1.00 0.00 O ATOM 318 CB GLN A 39 -5.925 5.380 -5.416 1.00 0.00 C ATOM 319 CG GLN A 39 -5.765 6.870 -5.254 1.00 0.00 C ATOM 320 CD GLN A 39 -5.646 7.288 -3.809 1.00 0.00 C ATOM 321 OE1 GLN A 39 -5.106 6.567 -2.976 1.00 0.00 O ATOM 322 NE2 GLN A 39 -6.183 8.443 -3.501 1.00 0.00 N ATOM 0 H GLN A 39 -7.472 5.998 -7.259 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.690 5.125 -7.158 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.921 5.085 -5.085 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.210 4.867 -4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.878 7.197 -5.797 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.620 7.374 -5.705 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.622 9.011 -4.226 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.162 8.774 -2.537 1.00 0.00 H new ATOM 331 N THR A 40 -5.956 2.930 -8.202 1.00 0.00 N ATOM 332 CA THR A 40 -6.332 1.547 -8.463 1.00 0.00 C ATOM 333 C THR A 40 -5.273 0.543 -7.998 1.00 0.00 C ATOM 334 O THR A 40 -5.445 -0.669 -8.162 1.00 0.00 O ATOM 335 CB THR A 40 -6.618 1.339 -9.959 1.00 0.00 C ATOM 336 OG1 THR A 40 -6.032 2.408 -10.715 1.00 0.00 O ATOM 337 CG2 THR A 40 -8.116 1.278 -10.223 1.00 0.00 C ATOM 0 H THR A 40 -5.679 3.456 -9.031 1.00 0.00 H new ATOM 0 HA THR A 40 -7.235 1.359 -7.883 1.00 0.00 H new ATOM 0 HB THR A 40 -6.178 0.390 -10.267 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.659 3.160 -10.759 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.292 1.130 -11.289 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.550 0.448 -9.665 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.580 2.212 -9.905 1.00 0.00 H new ATOM 345 N ARG A 41 -4.176 1.039 -7.440 1.00 0.00 N ATOM 346 CA ARG A 41 -3.193 0.143 -6.848 1.00 0.00 C ATOM 347 C ARG A 41 -3.191 0.303 -5.335 1.00 0.00 C ATOM 348 O ARG A 41 -3.908 1.135 -4.779 1.00 0.00 O ATOM 349 CB ARG A 41 -1.773 0.390 -7.379 1.00 0.00 C ATOM 350 CG ARG A 41 -1.553 0.024 -8.838 1.00 0.00 C ATOM 351 CD ARG A 41 -1.912 -1.423 -9.145 1.00 0.00 C ATOM 352 NE ARG A 41 -3.323 -1.574 -9.492 1.00 0.00 N ATOM 353 CZ ARG A 41 -3.761 -2.055 -10.655 1.00 0.00 C ATOM 354 NH1 ARG A 41 -2.896 -2.442 -11.587 1.00 0.00 N ATOM 355 NH2 ARG A 41 -5.066 -2.149 -10.881 1.00 0.00 N ATOM 0 H ARG A 41 -3.948 2.032 -7.385 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.481 -0.871 -7.126 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.531 1.444 -7.245 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.071 -0.178 -6.769 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.151 0.683 -9.467 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.509 0.197 -9.098 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.295 -1.783 -9.969 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.683 -2.045 -8.280 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.017 -1.293 -8.800 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.893 -2.371 -11.413 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.235 -2.810 -12.476 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.730 -1.853 -10.165 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.404 -2.517 -11.770 1.00 0.00 H new ATOM 369 N CYS A 42 -2.355 -0.477 -4.686 1.00 0.00 N ATOM 370 CA CYS A 42 -2.314 -0.455 -3.231 1.00 0.00 C ATOM 371 C CYS A 42 -0.875 -0.441 -2.751 1.00 0.00 C ATOM 372 O CYS A 42 -0.052 -1.228 -3.214 1.00 0.00 O ATOM 373 CB CYS A 42 -3.053 -1.662 -2.639 1.00 0.00 C ATOM 374 SG CYS A 42 -4.786 -1.815 -3.185 1.00 0.00 S ATOM 0 H CYS A 42 -1.703 -1.125 -5.128 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.816 0.451 -2.891 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.516 -2.571 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.031 -1.590 -1.552 1.00 0.00 H new ATOM 379 N LEU A 43 -0.581 0.457 -1.829 1.00 0.00 N ATOM 380 CA LEU A 43 0.772 0.625 -1.331 1.00 0.00 C ATOM 381 C LEU A 43 0.984 -0.221 -0.082 1.00 0.00 C ATOM 382 O LEU A 43 0.184 -0.171 0.859 1.00 0.00 O ATOM 383 CB LEU A 43 1.016 2.101 -1.000 1.00 0.00 C ATOM 384 CG LEU A 43 2.435 2.634 -1.245 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.594 4.027 -0.666 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.494 1.703 -0.688 1.00 0.00 C ATOM 0 H LEU A 43 -1.266 1.085 -1.408 1.00 0.00 H new ATOM 0 HA LEU A 43 1.474 0.301 -2.099 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.320 2.701 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.768 2.260 0.049 1.00 0.00 H new ATOM 0 HG LEU A 43 2.579 2.685 -2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.607 4.385 -0.851 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.879 4.701 -1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.410 3.998 0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.483 2.118 -0.883 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.353 1.593 0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.409 0.728 -1.167 1.00 0.00 H new ATOM 398 N PHE A 44 2.048 -1.005 -0.092 1.00 0.00 N ATOM 399 CA PHE A 44 2.466 -1.740 1.084 1.00 0.00 C ATOM 400 C PHE A 44 3.985 -1.720 1.203 1.00 0.00 C ATOM 401 O PHE A 44 4.688 -2.230 0.334 1.00 0.00 O ATOM 402 CB PHE A 44 1.969 -3.184 1.031 1.00 0.00 C ATOM 403 CG PHE A 44 2.505 -4.021 2.151 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.019 -3.886 3.443 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.515 -4.926 1.913 1.00 0.00 C ATOM 406 CE1 PHE A 44 2.544 -4.643 4.472 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.034 -5.683 2.932 1.00 0.00 C ATOM 408 CZ PHE A 44 3.557 -5.544 4.211 1.00 0.00 C ATOM 0 H PHE A 44 2.641 -1.148 -0.910 1.00 0.00 H new ATOM 0 HA PHE A 44 2.030 -1.257 1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.880 -3.191 1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.259 -3.629 0.079 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.224 -3.184 3.646 1.00 0.00 H new ATOM 0 HD2 PHE A 44 3.903 -5.041 0.912 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.164 -4.531 5.477 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.822 -6.392 2.727 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.973 -6.138 5.011 1.00 0.00 H new ATOM 418 N VAL A 45 4.484 -1.125 2.277 1.00 0.00 N ATOM 419 CA VAL A 45 5.923 -1.071 2.510 1.00 0.00 C ATOM 420 C VAL A 45 6.278 -1.869 3.763 1.00 0.00 C ATOM 421 O VAL A 45 5.579 -1.772 4.775 1.00 0.00 O ATOM 422 CB VAL A 45 6.415 0.390 2.680 1.00 0.00 C ATOM 423 CG1 VAL A 45 7.931 0.441 2.805 1.00 0.00 C ATOM 424 CG2 VAL A 45 5.943 1.267 1.524 1.00 0.00 C ATOM 0 H VAL A 45 3.919 -0.675 2.998 1.00 0.00 H new ATOM 0 HA VAL A 45 6.417 -1.503 1.640 1.00 0.00 H new ATOM 0 HB VAL A 45 5.982 0.781 3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.252 1.476 2.923 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.244 -0.137 3.674 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.384 0.021 1.907 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.303 2.286 1.670 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.335 0.874 0.586 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.854 1.268 1.490 1.00 0.00 H new ATOM 434 N GLN A 46 7.347 -2.668 3.688 1.00 0.00 N ATOM 435 CA GLN A 46 7.798 -3.426 4.851 1.00 0.00 C ATOM 436 C GLN A 46 8.479 -2.500 5.848 1.00 0.00 C ATOM 437 O GLN A 46 9.244 -1.614 5.463 1.00 0.00 O ATOM 438 CB GLN A 46 8.825 -4.509 4.500 1.00 0.00 C ATOM 439 CG GLN A 46 8.552 -5.360 3.273 1.00 0.00 C ATOM 440 CD GLN A 46 7.217 -6.061 3.268 1.00 0.00 C ATOM 441 OE1 GLN A 46 6.653 -6.303 2.200 1.00 0.00 O ATOM 442 NE2 GLN A 46 6.726 -6.428 4.442 1.00 0.00 N ATOM 0 H GLN A 46 7.907 -2.803 2.846 1.00 0.00 H new ATOM 0 HA GLN A 46 6.903 -3.893 5.261 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.792 -4.025 4.366 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.918 -5.175 5.358 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.616 -4.726 2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.339 -6.109 3.186 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.232 -6.204 5.299 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.842 -6.935 4.489 1.00 0.00 H new ATOM 451 N LEU A 47 8.215 -2.723 7.118 1.00 0.00 N ATOM 452 CA LEU A 47 8.926 -2.015 8.174 1.00 0.00 C ATOM 453 C LEU A 47 9.393 -3.018 9.217 1.00 0.00 C ATOM 454 O LEU A 47 8.738 -4.031 9.439 1.00 0.00 O ATOM 455 CB LEU A 47 8.046 -0.947 8.850 1.00 0.00 C ATOM 456 CG LEU A 47 7.937 0.409 8.139 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.316 0.979 7.849 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.123 0.299 6.863 1.00 0.00 C ATOM 0 H LEU A 47 7.515 -3.387 7.449 1.00 0.00 H new ATOM 0 HA LEU A 47 9.776 -1.504 7.722 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.041 -1.355 8.961 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.432 -0.774 9.855 1.00 0.00 H new ATOM 0 HG LEU A 47 7.416 1.093 8.809 1.00 0.00 H new ATOM 0 HD11 LEU A 47 9.214 1.940 7.345 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.857 1.116 8.785 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.867 0.290 7.209 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.065 1.276 6.383 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.601 -0.409 6.186 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.118 -0.049 7.101 1.00 0.00 H new ATOM 470 N PRO A 48 10.537 -2.761 9.863 1.00 0.00 N ATOM 471 CA PRO A 48 11.055 -3.624 10.932 1.00 0.00 C ATOM 472 C PRO A 48 10.253 -3.495 12.228 1.00 0.00 C ATOM 473 O PRO A 48 10.652 -4.017 13.268 1.00 0.00 O ATOM 474 CB PRO A 48 12.492 -3.120 11.147 1.00 0.00 C ATOM 475 CG PRO A 48 12.771 -2.195 10.009 1.00 0.00 C ATOM 476 CD PRO A 48 11.443 -1.643 9.590 1.00 0.00 C ATOM 0 HA PRO A 48 10.995 -4.678 10.659 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.587 -2.605 12.103 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.200 -3.949 11.160 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.447 -1.396 10.313 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.251 -2.723 9.185 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.174 -0.754 10.161 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.434 -1.361 8.537 1.00 0.00 H new ATOM 484 N TYR A 49 9.124 -2.792 12.160 1.00 0.00 N ATOM 485 CA TYR A 49 8.310 -2.570 13.351 1.00 0.00 C ATOM 486 C TYR A 49 6.834 -2.714 12.995 1.00 0.00 C ATOM 487 O TYR A 49 6.122 -3.553 13.543 1.00 0.00 O ATOM 488 CB TYR A 49 8.548 -1.167 13.932 1.00 0.00 C ATOM 489 CG TYR A 49 9.919 -0.588 13.651 1.00 0.00 C ATOM 490 CD1 TYR A 49 11.023 -0.938 14.420 1.00 0.00 C ATOM 491 CD2 TYR A 49 10.104 0.313 12.609 1.00 0.00 C ATOM 492 CE1 TYR A 49 12.272 -0.407 14.155 1.00 0.00 C ATOM 493 CE2 TYR A 49 11.348 0.846 12.339 1.00 0.00 C ATOM 494 CZ TYR A 49 12.428 0.484 13.113 1.00 0.00 C ATOM 495 OH TYR A 49 13.670 1.011 12.843 1.00 0.00 O ATOM 0 H TYR A 49 8.757 -2.372 11.306 1.00 0.00 H new ATOM 0 HA TYR A 49 8.594 -3.311 14.098 1.00 0.00 H new ATOM 0 HB2 TYR A 49 7.794 -0.490 13.531 1.00 0.00 H new ATOM 0 HB3 TYR A 49 8.400 -1.206 15.011 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.903 -1.635 15.236 1.00 0.00 H new ATOM 0 HD2 TYR A 49 9.260 0.601 12.000 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.121 -0.688 14.760 1.00 0.00 H new ATOM 0 HE2 TYR A 49 11.474 1.544 11.524 1.00 0.00 H new ATOM 0 HH TYR A 49 13.608 1.620 12.078 1.00 0.00 H new ATOM 505 N SER A 50 6.394 -1.880 12.065 1.00 0.00 N ATOM 506 CA SER A 50 5.012 -1.877 11.610 1.00 0.00 C ATOM 507 C SER A 50 4.972 -2.132 10.104 1.00 0.00 C ATOM 508 O SER A 50 5.845 -2.810 9.569 1.00 0.00 O ATOM 509 CB SER A 50 4.371 -0.528 11.944 1.00 0.00 C ATOM 510 OG SER A 50 4.599 -0.178 13.300 1.00 0.00 O ATOM 0 H SER A 50 6.984 -1.187 11.605 1.00 0.00 H new ATOM 0 HA SER A 50 4.453 -2.666 12.113 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.779 0.244 11.292 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.299 -0.573 11.752 1.00 0.00 H new ATOM 0 HG SER A 50 4.182 0.688 13.489 1.00 0.00 H new ATOM 516 N GLU A 51 3.969 -1.591 9.426 1.00 0.00 N ATOM 517 CA GLU A 51 3.875 -1.730 7.979 1.00 0.00 C ATOM 518 C GLU A 51 3.145 -0.525 7.393 1.00 0.00 C ATOM 519 O GLU A 51 2.279 0.059 8.049 1.00 0.00 O ATOM 520 CB GLU A 51 3.143 -3.031 7.621 1.00 0.00 C ATOM 521 CG GLU A 51 1.662 -3.000 7.959 1.00 0.00 C ATOM 522 CD GLU A 51 1.127 -4.325 8.463 1.00 0.00 C ATOM 523 OE1 GLU A 51 0.691 -5.155 7.640 1.00 0.00 O ATOM 524 OE2 GLU A 51 1.087 -4.513 9.702 1.00 0.00 O ATOM 0 H GLU A 51 3.213 -1.055 9.852 1.00 0.00 H new ATOM 0 HA GLU A 51 4.878 -1.772 7.555 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.261 -3.225 6.555 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.612 -3.861 8.150 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.487 -2.235 8.716 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.101 -2.705 7.072 1.00 0.00 H new ATOM 531 N ILE A 52 3.511 -0.135 6.180 1.00 0.00 N ATOM 532 CA ILE A 52 2.818 0.958 5.507 1.00 0.00 C ATOM 533 C ILE A 52 1.679 0.417 4.662 1.00 0.00 C ATOM 534 O ILE A 52 1.872 -0.509 3.873 1.00 0.00 O ATOM 535 CB ILE A 52 3.761 1.790 4.620 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.763 2.548 5.486 1.00 0.00 C ATOM 537 CG2 ILE A 52 2.978 2.756 3.736 1.00 0.00 C ATOM 538 CD1 ILE A 52 4.131 3.375 6.586 1.00 0.00 C ATOM 0 H ILE A 52 4.274 -0.552 5.646 1.00 0.00 H new ATOM 0 HA ILE A 52 2.427 1.613 6.286 1.00 0.00 H new ATOM 0 HB ILE A 52 4.304 1.108 3.966 1.00 0.00 H new ATOM 0 HG12 ILE A 52 5.453 1.833 5.935 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.355 3.204 4.848 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.671 3.330 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.302 2.193 3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.401 3.436 4.362 1.00 0.00 H new ATOM 0 HD11 ILE A 52 4.911 3.881 7.154 1.00 0.00 H new ATOM 0 HD12 ILE A 52 3.463 4.116 6.146 1.00 0.00 H new ATOM 0 HD13 ILE A 52 3.563 2.724 7.250 1.00 0.00 H new ATOM 550 N GLN A 53 0.495 0.989 4.834 1.00 0.00 N ATOM 551 CA GLN A 53 -0.665 0.519 4.095 1.00 0.00 C ATOM 552 C GLN A 53 -1.502 1.702 3.627 1.00 0.00 C ATOM 553 O GLN A 53 -1.839 2.580 4.425 1.00 0.00 O ATOM 554 CB GLN A 53 -1.517 -0.399 4.979 1.00 0.00 C ATOM 555 CG GLN A 53 -0.755 -1.582 5.558 1.00 0.00 C ATOM 556 CD GLN A 53 -1.644 -2.509 6.358 1.00 0.00 C ATOM 557 OE1 GLN A 53 -1.839 -2.323 7.561 1.00 0.00 O ATOM 558 NE2 GLN A 53 -2.175 -3.528 5.702 1.00 0.00 N ATOM 0 H GLN A 53 0.315 1.767 5.469 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.321 -0.041 3.226 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.934 0.187 5.798 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.357 -0.772 4.394 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.289 -2.141 4.747 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.049 -1.215 6.196 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.989 -3.646 4.706 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.771 -4.195 6.192 1.00 0.00 H new ATOM 567 N GLU A 54 -1.847 1.709 2.339 1.00 0.00 N ATOM 568 CA GLU A 54 -2.661 2.783 1.769 1.00 0.00 C ATOM 569 C GLU A 54 -3.044 2.476 0.326 1.00 0.00 C ATOM 570 O GLU A 54 -2.430 1.627 -0.318 1.00 0.00 O ATOM 571 CB GLU A 54 -1.911 4.124 1.825 1.00 0.00 C ATOM 572 CG GLU A 54 -0.449 4.055 1.403 1.00 0.00 C ATOM 573 CD GLU A 54 0.277 5.355 1.677 1.00 0.00 C ATOM 574 OE1 GLU A 54 -0.320 6.429 1.440 1.00 0.00 O ATOM 575 OE2 GLU A 54 1.442 5.309 2.108 1.00 0.00 O ATOM 0 H GLU A 54 -1.577 0.986 1.673 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.570 2.855 2.366 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.426 4.840 1.184 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.963 4.512 2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.045 3.243 1.936 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.388 3.822 0.340 1.00 0.00 H new ATOM 582 N CYS A 55 -4.080 3.145 -0.164 1.00 0.00 N ATOM 583 CA CYS A 55 -4.387 3.115 -1.589 1.00 0.00 C ATOM 584 C CYS A 55 -3.463 4.067 -2.312 1.00 0.00 C ATOM 585 O CYS A 55 -3.061 5.088 -1.752 1.00 0.00 O ATOM 586 CB CYS A 55 -5.843 3.508 -1.859 1.00 0.00 C ATOM 587 SG CYS A 55 -6.984 2.094 -1.964 1.00 0.00 S ATOM 0 H CYS A 55 -4.717 3.710 0.398 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.243 2.097 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -6.181 4.176 -1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.890 4.070 -2.792 1.00 0.00 H new ATOM 592 N LYS A 56 -3.105 3.737 -3.539 1.00 0.00 N ATOM 593 CA LYS A 56 -2.207 4.585 -4.290 1.00 0.00 C ATOM 594 C LYS A 56 -2.383 4.344 -5.781 1.00 0.00 C ATOM 595 O LYS A 56 -2.429 3.204 -6.232 1.00 0.00 O ATOM 596 CB LYS A 56 -0.762 4.305 -3.868 1.00 0.00 C ATOM 597 CG LYS A 56 0.167 5.502 -4.002 1.00 0.00 C ATOM 598 CD LYS A 56 -0.291 6.670 -3.139 1.00 0.00 C ATOM 599 CE LYS A 56 -0.372 6.290 -1.667 1.00 0.00 C ATOM 600 NZ LYS A 56 -0.840 7.421 -0.828 1.00 0.00 N ATOM 0 H LYS A 56 -3.419 2.899 -4.029 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.440 5.629 -4.081 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.756 3.968 -2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.371 3.486 -4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.178 5.212 -3.715 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.209 5.815 -5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.400 7.504 -3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.268 7.012 -3.480 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.049 5.445 -1.547 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.609 5.964 -1.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.769 7.161 0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.250 8.257 -1.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.830 7.639 -1.060 1.00 0.00 H new ATOM 614 N THR A 57 -2.498 5.424 -6.530 1.00 0.00 N ATOM 615 CA THR A 57 -2.635 5.364 -7.976 1.00 0.00 C ATOM 616 C THR A 57 -1.501 4.558 -8.592 1.00 0.00 C ATOM 617 O THR A 57 -0.375 4.609 -8.110 1.00 0.00 O ATOM 618 CB THR A 57 -2.652 6.797 -8.510 1.00 0.00 C ATOM 619 OG1 THR A 57 -3.669 7.545 -7.835 1.00 0.00 O ATOM 620 CG2 THR A 57 -2.879 6.854 -10.008 1.00 0.00 C ATOM 0 H THR A 57 -2.499 6.372 -6.153 1.00 0.00 H new ATOM 0 HA THR A 57 -3.564 4.861 -8.246 1.00 0.00 H new ATOM 0 HB THR A 57 -1.672 7.232 -8.317 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.680 8.464 -8.175 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.882 7.893 -10.336 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.080 6.315 -10.518 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.838 6.395 -10.248 1.00 0.00 H new ATOM 628 N VAL A 58 -1.826 3.799 -9.641 1.00 0.00 N ATOM 629 CA VAL A 58 -0.886 2.855 -10.253 1.00 0.00 C ATOM 630 C VAL A 58 0.499 3.481 -10.436 1.00 0.00 C ATOM 631 O VAL A 58 1.482 3.009 -9.864 1.00 0.00 O ATOM 632 CB VAL A 58 -1.381 2.382 -11.642 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.512 1.248 -12.164 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.847 1.968 -11.611 1.00 0.00 C ATOM 0 H VAL A 58 -2.742 3.820 -10.088 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.822 2.006 -9.572 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.296 3.228 -12.324 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.877 0.930 -13.141 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.518 1.592 -12.255 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.554 0.408 -11.470 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -3.154 1.643 -12.605 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.979 1.149 -10.904 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.458 2.816 -11.301 1.00 0.00 H new ATOM 644 N GLN A 59 0.556 4.549 -11.232 1.00 0.00 N ATOM 645 CA GLN A 59 1.808 5.267 -11.470 1.00 0.00 C ATOM 646 C GLN A 59 2.415 5.760 -10.165 1.00 0.00 C ATOM 647 O GLN A 59 3.580 5.497 -9.873 1.00 0.00 O ATOM 648 CB GLN A 59 1.573 6.466 -12.389 1.00 0.00 C ATOM 649 CG GLN A 59 2.748 7.433 -12.412 1.00 0.00 C ATOM 650 CD GLN A 59 2.401 8.771 -13.030 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.571 8.858 -13.934 1.00 0.00 O ATOM 652 NE2 GLN A 59 3.014 9.826 -12.518 1.00 0.00 N ATOM 0 H GLN A 59 -0.250 4.936 -11.723 1.00 0.00 H new ATOM 0 HA GLN A 59 2.498 4.569 -11.944 1.00 0.00 H new ATOM 0 HB2 GLN A 59 1.382 6.110 -13.401 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.678 6.997 -12.064 1.00 0.00 H new ATOM 0 HG2 GLN A 59 3.102 7.590 -11.393 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.570 6.984 -12.969 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.696 9.706 -11.769 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.805 10.759 -12.873 1.00 0.00 H new ATOM 661 N GLN A 60 1.602 6.464 -9.389 1.00 0.00 N ATOM 662 CA GLN A 60 2.050 7.067 -8.143 1.00 0.00 C ATOM 663 C GLN A 60 2.683 6.025 -7.234 1.00 0.00 C ATOM 664 O GLN A 60 3.759 6.228 -6.708 1.00 0.00 O ATOM 665 CB GLN A 60 0.855 7.712 -7.430 1.00 0.00 C ATOM 666 CG GLN A 60 1.179 8.321 -6.073 1.00 0.00 C ATOM 667 CD GLN A 60 1.736 9.733 -6.142 1.00 0.00 C ATOM 668 OE1 GLN A 60 2.459 10.058 -7.201 1.00 0.00 O flip ATOM 669 NE2 GLN A 60 1.513 10.529 -5.232 1.00 0.00 N flip ATOM 0 H GLN A 60 0.619 6.632 -9.604 1.00 0.00 H new ATOM 0 HA GLN A 60 2.799 7.825 -8.373 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.442 8.489 -8.073 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.077 6.959 -7.299 1.00 0.00 H new ATOM 0 HG2 GLN A 60 0.274 8.328 -5.465 1.00 0.00 H new ATOM 0 HG3 GLN A 60 1.900 7.682 -5.563 1.00 0.00 H new ATOM 0 HE21 GLN A 60 0.951 10.243 -4.430 1.00 0.00 H new ATOM 0 HE22 GLN A 60 1.890 11.476 -5.279 1.00 0.00 H new ATOM 678 N CYS A 61 2.018 4.900 -7.073 1.00 0.00 N ATOM 679 CA CYS A 61 2.510 3.848 -6.201 1.00 0.00 C ATOM 680 C CYS A 61 3.806 3.262 -6.754 1.00 0.00 C ATOM 681 O CYS A 61 4.670 2.841 -5.999 1.00 0.00 O ATOM 682 CB CYS A 61 1.449 2.758 -6.043 1.00 0.00 C ATOM 683 SG CYS A 61 1.600 1.779 -4.519 1.00 0.00 S ATOM 0 H CYS A 61 1.133 4.688 -7.535 1.00 0.00 H new ATOM 0 HA CYS A 61 2.719 4.273 -5.219 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.463 3.222 -6.066 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.506 2.086 -6.899 1.00 0.00 H new ATOM 688 N ALA A 62 3.934 3.225 -8.074 1.00 0.00 N ATOM 689 CA ALA A 62 5.169 2.751 -8.689 1.00 0.00 C ATOM 690 C ALA A 62 6.320 3.714 -8.408 1.00 0.00 C ATOM 691 O ALA A 62 7.443 3.299 -8.114 1.00 0.00 O ATOM 692 CB ALA A 62 4.986 2.590 -10.187 1.00 0.00 C ATOM 0 H ALA A 62 3.210 3.513 -8.732 1.00 0.00 H new ATOM 0 HA ALA A 62 5.412 1.782 -8.254 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.916 2.236 -10.631 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.193 1.868 -10.381 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.717 3.551 -10.626 1.00 0.00 H new ATOM 698 N GLU A 63 6.027 5.003 -8.492 1.00 0.00 N ATOM 699 CA GLU A 63 7.041 6.025 -8.315 1.00 0.00 C ATOM 700 C GLU A 63 7.417 6.161 -6.830 1.00 0.00 C ATOM 701 O GLU A 63 8.593 6.309 -6.484 1.00 0.00 O ATOM 702 CB GLU A 63 6.546 7.338 -8.931 1.00 0.00 C ATOM 703 CG GLU A 63 5.571 8.096 -8.079 1.00 0.00 C ATOM 704 CD GLU A 63 4.978 9.287 -8.803 1.00 0.00 C ATOM 705 OE1 GLU A 63 5.568 10.382 -8.739 1.00 0.00 O ATOM 706 OE2 GLU A 63 3.913 9.122 -9.445 1.00 0.00 O ATOM 0 H GLU A 63 5.092 5.364 -8.682 1.00 0.00 H new ATOM 0 HA GLU A 63 7.956 5.742 -8.835 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.406 7.977 -9.133 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.078 7.121 -9.891 1.00 0.00 H new ATOM 0 HG2 GLU A 63 4.769 7.427 -7.767 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.072 8.437 -7.173 1.00 0.00 H new ATOM 713 N VAL A 64 6.423 6.045 -5.955 1.00 0.00 N ATOM 714 CA VAL A 64 6.664 6.031 -4.546 1.00 0.00 C ATOM 715 C VAL A 64 7.310 4.711 -4.129 1.00 0.00 C ATOM 716 O VAL A 64 7.980 4.622 -3.105 1.00 0.00 O ATOM 717 CB VAL A 64 5.356 6.257 -3.787 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.639 7.513 -4.258 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.478 5.047 -3.871 1.00 0.00 C ATOM 0 H VAL A 64 5.441 5.960 -6.216 1.00 0.00 H new ATOM 0 HA VAL A 64 7.352 6.839 -4.299 1.00 0.00 H new ATOM 0 HB VAL A 64 5.602 6.415 -2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.715 7.637 -3.694 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.281 8.380 -4.099 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.407 7.423 -5.319 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.553 5.230 -3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.247 4.837 -4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.994 4.192 -3.435 1.00 0.00 H new ATOM 729 N LEU A 65 7.057 3.664 -4.901 1.00 0.00 N ATOM 730 CA LEU A 65 7.722 2.397 -4.668 1.00 0.00 C ATOM 731 C LEU A 65 9.222 2.624 -4.703 1.00 0.00 C ATOM 732 O LEU A 65 9.948 2.197 -3.811 1.00 0.00 O ATOM 733 CB LEU A 65 7.335 1.373 -5.743 1.00 0.00 C ATOM 734 CG LEU A 65 7.356 -0.102 -5.316 1.00 0.00 C ATOM 735 CD1 LEU A 65 8.680 -0.506 -4.713 1.00 0.00 C ATOM 736 CD2 LEU A 65 6.218 -0.388 -4.359 1.00 0.00 C ATOM 0 H LEU A 65 6.404 3.668 -5.684 1.00 0.00 H new ATOM 0 HA LEU A 65 7.417 2.006 -3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.333 1.612 -6.098 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.011 1.494 -6.590 1.00 0.00 H new ATOM 0 HG LEU A 65 7.223 -0.704 -6.215 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.644 -1.557 -4.427 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.474 -0.356 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.879 0.103 -3.831 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.245 -1.437 -4.065 1.00 0.00 H new ATOM 0 HD22 LEU A 65 6.320 0.240 -3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 65 5.268 -0.173 -4.849 1.00 0.00 H new ATOM 748 N GLU A 66 9.677 3.332 -5.722 1.00 0.00 N ATOM 749 CA GLU A 66 11.103 3.507 -5.915 1.00 0.00 C ATOM 750 C GLU A 66 11.704 4.455 -4.894 1.00 0.00 C ATOM 751 O GLU A 66 12.820 4.226 -4.432 1.00 0.00 O ATOM 752 CB GLU A 66 11.409 3.975 -7.340 1.00 0.00 C ATOM 753 CG GLU A 66 12.896 4.051 -7.653 1.00 0.00 C ATOM 754 CD GLU A 66 13.175 4.443 -9.089 1.00 0.00 C ATOM 755 OE1 GLU A 66 13.269 3.535 -9.942 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.301 5.655 -9.362 1.00 0.00 O ATOM 0 H GLU A 66 9.088 3.789 -6.419 1.00 0.00 H new ATOM 0 HA GLU A 66 11.569 2.533 -5.765 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.932 3.295 -8.046 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.964 4.958 -7.494 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.366 4.774 -6.986 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.355 3.084 -7.450 1.00 0.00 H new ATOM 763 N GLU A 67 10.974 5.492 -4.517 1.00 0.00 N ATOM 764 CA GLU A 67 11.496 6.431 -3.545 1.00 0.00 C ATOM 765 C GLU A 67 11.814 5.710 -2.228 1.00 0.00 C ATOM 766 O GLU A 67 12.871 5.919 -1.641 1.00 0.00 O ATOM 767 CB GLU A 67 10.499 7.554 -3.326 1.00 0.00 C ATOM 768 CG GLU A 67 9.248 7.048 -2.723 1.00 0.00 C ATOM 769 CD GLU A 67 8.264 8.144 -2.374 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.626 8.686 -3.297 1.00 0.00 O ATOM 771 OE2 GLU A 67 8.132 8.459 -1.174 1.00 0.00 O ATOM 0 H GLU A 67 10.037 5.701 -4.862 1.00 0.00 H new ATOM 0 HA GLU A 67 12.422 6.863 -3.924 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.938 8.312 -2.677 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.278 8.038 -4.277 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.775 6.352 -3.416 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.489 6.486 -1.821 1.00 0.00 H new ATOM 778 N VAL A 68 10.905 4.832 -1.793 1.00 0.00 N ATOM 779 CA VAL A 68 11.090 4.103 -0.541 1.00 0.00 C ATOM 780 C VAL A 68 12.049 2.927 -0.713 1.00 0.00 C ATOM 781 O VAL A 68 12.826 2.605 0.189 1.00 0.00 O ATOM 782 CB VAL A 68 9.742 3.593 0.036 1.00 0.00 C ATOM 783 CG1 VAL A 68 8.824 4.765 0.353 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.052 2.613 -0.915 1.00 0.00 C ATOM 0 H VAL A 68 10.040 4.612 -2.288 1.00 0.00 H new ATOM 0 HA VAL A 68 11.523 4.811 0.165 1.00 0.00 H new ATOM 0 HB VAL A 68 9.960 3.055 0.958 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.883 4.391 0.757 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.302 5.413 1.087 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.629 5.331 -0.558 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.112 2.279 -0.475 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.852 3.108 -1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 68 9.699 1.752 -1.083 1.00 0.00 H new ATOM 794 N THR A 69 12.009 2.306 -1.880 1.00 0.00 N ATOM 795 CA THR A 69 12.809 1.122 -2.139 1.00 0.00 C ATOM 796 C THR A 69 14.261 1.500 -2.436 1.00 0.00 C ATOM 797 O THR A 69 15.164 0.668 -2.359 1.00 0.00 O ATOM 798 CB THR A 69 12.171 0.300 -3.278 1.00 0.00 C ATOM 799 OG1 THR A 69 10.864 -0.096 -2.863 1.00 0.00 O ATOM 800 CG2 THR A 69 12.959 -0.944 -3.643 1.00 0.00 C ATOM 0 H THR A 69 11.429 2.604 -2.665 1.00 0.00 H new ATOM 0 HA THR A 69 12.827 0.496 -1.247 1.00 0.00 H new ATOM 0 HB THR A 69 12.152 0.934 -4.164 1.00 0.00 H new ATOM 0 HG1 THR A 69 10.299 0.698 -2.758 1.00 0.00 H new ATOM 0 HG21 THR A 69 12.452 -1.472 -4.450 1.00 0.00 H new ATOM 0 HG22 THR A 69 13.959 -0.659 -3.968 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.033 -1.596 -2.773 1.00 0.00 H new ATOM 808 N ALA A 70 14.486 2.775 -2.729 1.00 0.00 N ATOM 809 CA ALA A 70 15.845 3.275 -2.883 1.00 0.00 C ATOM 810 C ALA A 70 16.459 3.551 -1.516 1.00 0.00 C ATOM 811 O ALA A 70 17.678 3.631 -1.374 1.00 0.00 O ATOM 812 CB ALA A 70 15.863 4.533 -3.741 1.00 0.00 C ATOM 0 H ALA A 70 13.755 3.473 -2.863 1.00 0.00 H new ATOM 0 HA ALA A 70 16.440 2.513 -3.387 1.00 0.00 H new ATOM 0 HB1 ALA A 70 16.888 4.889 -3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.458 4.307 -4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.256 5.305 -3.268 1.00 0.00 H new ATOM 818 N ILE A 71 15.599 3.694 -0.511 1.00 0.00 N ATOM 819 CA ILE A 71 16.047 3.916 0.858 1.00 0.00 C ATOM 820 C ILE A 71 16.443 2.589 1.495 1.00 0.00 C ATOM 821 O ILE A 71 17.282 2.536 2.394 1.00 0.00 O ATOM 822 CB ILE A 71 14.944 4.573 1.723 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.342 5.779 1.000 1.00 0.00 C ATOM 824 CG2 ILE A 71 15.509 4.994 3.074 1.00 0.00 C ATOM 825 CD1 ILE A 71 13.205 6.438 1.756 1.00 0.00 C ATOM 0 H ILE A 71 14.586 3.660 -0.621 1.00 0.00 H new ATOM 0 HA ILE A 71 16.903 4.590 0.816 1.00 0.00 H new ATOM 0 HB ILE A 71 14.154 3.840 1.889 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.126 6.516 0.826 1.00 0.00 H new ATOM 0 HG13 ILE A 71 13.980 5.462 0.022 1.00 0.00 H new ATOM 0 HG21 ILE A 71 14.721 5.454 3.670 1.00 0.00 H new ATOM 0 HG22 ILE A 71 15.895 4.118 3.596 1.00 0.00 H new ATOM 0 HG23 ILE A 71 16.316 5.711 2.923 1.00 0.00 H new ATOM 0 HD11 ILE A 71 12.829 7.285 1.182 1.00 0.00 H new ATOM 0 HD12 ILE A 71 12.402 5.717 1.907 1.00 0.00 H new ATOM 0 HD13 ILE A 71 13.566 6.787 2.724 1.00 0.00 H new ATOM 837 N GLY A 72 15.835 1.516 1.012 1.00 0.00 N ATOM 838 CA GLY A 72 16.123 0.212 1.569 1.00 0.00 C ATOM 839 C GLY A 72 14.892 -0.449 2.150 1.00 0.00 C ATOM 840 O GLY A 72 14.977 -1.527 2.737 1.00 0.00 O ATOM 0 H GLY A 72 15.154 1.524 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.544 -0.427 0.793 1.00 0.00 H new ATOM 0 HA3 GLY A 72 16.881 0.311 2.346 1.00 0.00 H new ATOM 844 N TYR A 73 13.746 0.199 1.993 1.00 0.00 N ATOM 845 CA TYR A 73 12.496 -0.335 2.495 1.00 0.00 C ATOM 846 C TYR A 73 11.727 -1.045 1.387 1.00 0.00 C ATOM 847 O TYR A 73 11.278 -0.412 0.434 1.00 0.00 O ATOM 848 CB TYR A 73 11.646 0.789 3.081 1.00 0.00 C ATOM 849 CG TYR A 73 12.239 1.417 4.323 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.323 0.704 5.512 1.00 0.00 C ATOM 851 CD2 TYR A 73 12.720 2.721 4.304 1.00 0.00 C ATOM 852 CE1 TYR A 73 12.867 1.273 6.647 1.00 0.00 C ATOM 853 CE2 TYR A 73 13.265 3.295 5.435 1.00 0.00 C ATOM 854 CZ TYR A 73 13.336 2.568 6.603 1.00 0.00 C ATOM 855 OH TYR A 73 13.879 3.138 7.731 1.00 0.00 O ATOM 0 H TYR A 73 13.660 1.098 1.520 1.00 0.00 H new ATOM 0 HA TYR A 73 12.722 -1.060 3.277 1.00 0.00 H new ATOM 0 HB2 TYR A 73 11.509 1.561 2.324 1.00 0.00 H new ATOM 0 HB3 TYR A 73 10.657 0.398 3.319 1.00 0.00 H new ATOM 0 HD1 TYR A 73 11.957 -0.311 5.550 1.00 0.00 H new ATOM 0 HD2 TYR A 73 12.667 3.294 3.390 1.00 0.00 H new ATOM 0 HE1 TYR A 73 12.924 0.706 7.564 1.00 0.00 H new ATOM 0 HE2 TYR A 73 13.634 4.310 5.404 1.00 0.00 H new ATOM 0 HH TYR A 73 14.162 4.054 7.530 1.00 0.00 H new ATOM 865 N PRO A 74 11.592 -2.377 1.491 1.00 0.00 N ATOM 866 CA PRO A 74 10.830 -3.183 0.530 1.00 0.00 C ATOM 867 C PRO A 74 9.381 -2.738 0.425 1.00 0.00 C ATOM 868 O PRO A 74 8.723 -2.511 1.437 1.00 0.00 O ATOM 869 CB PRO A 74 10.887 -4.586 1.132 1.00 0.00 C ATOM 870 CG PRO A 74 12.120 -4.587 1.952 1.00 0.00 C ATOM 871 CD PRO A 74 12.186 -3.215 2.547 1.00 0.00 C ATOM 0 HA PRO A 74 11.238 -3.105 -0.478 1.00 0.00 H new ATOM 0 HB2 PRO A 74 10.006 -4.793 1.739 1.00 0.00 H new ATOM 0 HB3 PRO A 74 10.926 -5.350 0.356 1.00 0.00 H new ATOM 0 HG2 PRO A 74 12.079 -5.352 2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 74 13.000 -4.797 1.343 1.00 0.00 H new ATOM 0 HD2 PRO A 74 11.625 -3.150 3.479 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.211 -2.919 2.771 1.00 0.00 H new ATOM 879 N ALA A 75 8.879 -2.628 -0.791 1.00 0.00 N ATOM 880 CA ALA A 75 7.490 -2.240 -0.971 1.00 0.00 C ATOM 881 C ALA A 75 6.855 -2.973 -2.147 1.00 0.00 C ATOM 882 O ALA A 75 7.550 -3.518 -3.003 1.00 0.00 O ATOM 883 CB ALA A 75 7.388 -0.736 -1.160 1.00 0.00 C ATOM 0 H ALA A 75 9.398 -2.797 -1.653 1.00 0.00 H new ATOM 0 HA ALA A 75 6.941 -2.522 -0.073 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.343 -0.456 -1.294 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.789 -0.231 -0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.959 -0.440 -2.040 1.00 0.00 H new ATOM 889 N LYS A 76 5.528 -3.003 -2.164 1.00 0.00 N ATOM 890 CA LYS A 76 4.784 -3.577 -3.275 1.00 0.00 C ATOM 891 C LYS A 76 3.535 -2.771 -3.563 1.00 0.00 C ATOM 892 O LYS A 76 2.932 -2.191 -2.659 1.00 0.00 O ATOM 893 CB LYS A 76 4.387 -5.028 -3.000 1.00 0.00 C ATOM 894 CG LYS A 76 3.735 -5.254 -1.645 1.00 0.00 C ATOM 895 CD LYS A 76 3.456 -6.720 -1.409 1.00 0.00 C ATOM 896 CE LYS A 76 4.736 -7.520 -1.348 1.00 0.00 C ATOM 897 NZ LYS A 76 5.539 -7.210 -0.133 1.00 0.00 N ATOM 0 H LYS A 76 4.943 -2.633 -1.415 1.00 0.00 H new ATOM 0 HA LYS A 76 5.444 -3.552 -4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.701 -5.358 -3.780 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.276 -5.655 -3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 76 4.386 -4.874 -0.858 1.00 0.00 H new ATOM 0 HG3 LYS A 76 2.804 -4.690 -1.588 1.00 0.00 H new ATOM 0 HD2 LYS A 76 2.904 -6.842 -0.477 1.00 0.00 H new ATOM 0 HD3 LYS A 76 2.822 -7.105 -2.208 1.00 0.00 H new ATOM 0 HE2 LYS A 76 4.498 -8.584 -1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 76 5.333 -7.315 -2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 5.821 -8.096 0.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 6.389 -6.677 -0.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 4.969 -6.640 0.524 1.00 0.00 H new ATOM 911 N CYS A 77 3.167 -2.737 -4.828 1.00 0.00 N ATOM 912 CA CYS A 77 1.926 -2.120 -5.246 1.00 0.00 C ATOM 913 C CYS A 77 1.168 -3.084 -6.148 1.00 0.00 C ATOM 914 O CYS A 77 1.319 -3.063 -7.370 1.00 0.00 O ATOM 915 CB CYS A 77 2.199 -0.805 -5.972 1.00 0.00 C ATOM 916 SG CYS A 77 3.049 0.430 -4.947 1.00 0.00 S ATOM 0 H CYS A 77 3.716 -3.134 -5.590 1.00 0.00 H new ATOM 0 HA CYS A 77 1.320 -1.897 -4.368 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.802 -1.007 -6.857 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.253 -0.388 -6.319 1.00 0.00 H new ATOM 921 N CYS A 78 0.377 -3.949 -5.537 1.00 0.00 N ATOM 922 CA CYS A 78 -0.319 -4.973 -6.311 1.00 0.00 C ATOM 923 C CYS A 78 -1.812 -4.667 -6.429 1.00 0.00 C ATOM 924 O CYS A 78 -2.318 -3.743 -5.792 1.00 0.00 O ATOM 925 CB CYS A 78 -0.110 -6.335 -5.656 1.00 0.00 C ATOM 926 SG CYS A 78 -0.564 -6.373 -3.894 1.00 0.00 S ATOM 0 H CYS A 78 0.200 -3.968 -4.533 1.00 0.00 H new ATOM 0 HA CYS A 78 0.096 -4.983 -7.319 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -0.699 -7.080 -6.191 1.00 0.00 H new ATOM 0 HB3 CYS A 78 0.936 -6.622 -5.759 1.00 0.00 H new ATOM 931 N CYS A 79 -2.505 -5.435 -7.267 1.00 0.00 N ATOM 932 CA CYS A 79 -3.909 -5.168 -7.543 1.00 0.00 C ATOM 933 C CYS A 79 -4.801 -6.303 -7.050 1.00 0.00 C ATOM 934 O CYS A 79 -4.832 -7.387 -7.634 1.00 0.00 O ATOM 935 CB CYS A 79 -4.111 -4.946 -9.042 1.00 0.00 C ATOM 936 SG CYS A 79 -3.419 -6.249 -10.086 1.00 0.00 S ATOM 0 H CYS A 79 -2.119 -6.239 -7.761 1.00 0.00 H new ATOM 0 HA CYS A 79 -4.195 -4.265 -7.003 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -5.179 -4.863 -9.245 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -3.659 -3.994 -9.321 1.00 0.00 H new ATOM 0 HG CYS A 79 -3.656 -7.408 -9.547 1.00 0.00 H new ATOM 942 N GLU A 80 -5.512 -6.023 -5.969 1.00 0.00 N ATOM 943 CA GLU A 80 -6.439 -6.957 -5.337 1.00 0.00 C ATOM 944 C GLU A 80 -6.994 -6.264 -4.105 1.00 0.00 C ATOM 945 O GLU A 80 -6.331 -5.373 -3.568 1.00 0.00 O ATOM 946 CB GLU A 80 -5.726 -8.261 -4.927 1.00 0.00 C ATOM 947 CG GLU A 80 -6.593 -9.214 -4.116 1.00 0.00 C ATOM 948 CD GLU A 80 -5.786 -10.274 -3.391 1.00 0.00 C ATOM 949 OE1 GLU A 80 -5.061 -9.925 -2.430 1.00 0.00 O ATOM 950 OE2 GLU A 80 -5.881 -11.458 -3.768 1.00 0.00 O ATOM 0 H GLU A 80 -5.462 -5.122 -5.494 1.00 0.00 H new ATOM 0 HA GLU A 80 -7.232 -7.228 -6.035 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -5.384 -8.774 -5.826 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -4.839 -8.010 -4.346 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -7.170 -8.643 -3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.309 -9.700 -4.779 1.00 0.00 H new ATOM 957 N ASP A 81 -8.195 -6.619 -3.665 1.00 0.00 N ATOM 958 CA ASP A 81 -8.645 -6.050 -2.407 1.00 0.00 C ATOM 959 C ASP A 81 -7.741 -6.538 -1.307 1.00 0.00 C ATOM 960 O ASP A 81 -7.373 -7.712 -1.274 1.00 0.00 O ATOM 961 CB ASP A 81 -10.087 -6.415 -2.039 1.00 0.00 C ATOM 962 CG ASP A 81 -11.124 -5.733 -2.912 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.025 -4.501 -3.119 1.00 0.00 O ATOM 964 OD2 ASP A 81 -12.078 -6.410 -3.356 1.00 0.00 O ATOM 0 H ASP A 81 -8.840 -7.259 -4.129 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.610 -4.967 -2.526 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.211 -7.495 -2.117 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.267 -6.147 -0.998 1.00 0.00 H new ATOM 969 N LEU A 82 -7.379 -5.631 -0.422 1.00 0.00 N ATOM 970 CA LEU A 82 -6.594 -5.975 0.754 1.00 0.00 C ATOM 971 C LEU A 82 -5.200 -6.469 0.347 1.00 0.00 C ATOM 972 O LEU A 82 -4.481 -7.039 1.163 1.00 0.00 O ATOM 973 CB LEU A 82 -7.307 -7.060 1.600 1.00 0.00 C ATOM 974 CG LEU A 82 -8.805 -6.843 1.909 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.167 -5.369 1.980 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.693 -7.598 0.934 1.00 0.00 C ATOM 0 H LEU A 82 -7.617 -4.642 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.490 -5.074 1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.204 -8.014 1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.776 -7.152 2.548 1.00 0.00 H new ATOM 0 HG LEU A 82 -8.988 -7.258 2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.230 -5.265 2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.586 -4.889 2.767 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -8.946 -4.894 1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.739 -7.421 1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.498 -7.250 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.480 -8.665 0.999 1.00 0.00 H new ATOM 988 N CYS A 83 -4.816 -6.204 -0.906 1.00 0.00 N ATOM 989 CA CYS A 83 -3.579 -6.760 -1.468 1.00 0.00 C ATOM 990 C CYS A 83 -2.348 -6.231 -0.748 1.00 0.00 C ATOM 991 O CYS A 83 -1.289 -6.861 -0.764 1.00 0.00 O ATOM 992 CB CYS A 83 -3.464 -6.430 -2.959 1.00 0.00 C ATOM 993 SG CYS A 83 -2.271 -7.470 -3.867 1.00 0.00 S ATOM 0 H CYS A 83 -5.341 -5.611 -1.549 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.627 -7.841 -1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.446 -6.537 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.173 -5.385 -3.067 1.00 0.00 H new ATOM 998 N ASN A 84 -2.481 -5.071 -0.118 1.00 0.00 N ATOM 999 CA ASN A 84 -1.352 -4.496 0.588 1.00 0.00 C ATOM 1000 C ASN A 84 -1.078 -5.266 1.886 1.00 0.00 C ATOM 1001 O ASN A 84 -1.505 -4.881 2.978 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.554 -2.993 0.832 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.815 -2.633 1.593 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.832 -3.329 1.545 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -2.751 -1.513 2.283 1.00 0.00 N ATOM 0 H ASN A 84 -3.340 -4.523 -0.083 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.466 -4.593 -0.040 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.694 -2.610 1.381 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.570 -2.482 -0.131 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.564 -1.189 2.807 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -1.888 -0.969 2.294 1.00 0.00 H new