USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=14 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 24 THR OG1 : rot 102:sc= 1.31 USER MOD Set 1.2: A 33 THR OG1 : rot 102:sc= 2.33 USER MOD Single : A 21 LYS NZ :NH3+ 173:sc= 0.163 (180deg=0.0515) 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= -0.0693 K(o=-0.069,f=-2.3!) USER MOD Single : A 40 THR OG1 : rot -83:sc= 0.631 USER MOD Single : A 46 GLN : amide:sc= -4.06! C(o=-4.1!,f=-4.8!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -160:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 1.2 K(o=1.2,f=-4.5!) USER MOD Single : A 56 LYS NZ :NH3+ -149:sc= 1.18 (180deg=0.899) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 GLN : amide:sc= -5.3! K(o=-5.3!,f=-0.88) USER MOD Single : A 69 THR OG1 : rot -85:sc= -2.21! USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 144:sc= 0.381 (180deg=0.092) USER MOD Single : A 79 CYS SG : rot 46:sc= -0.142 USER MOD Single : A 84 ASN : amide:sc= 1.77 K(o=1.8,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.535 -0.062 -5.601 1.00 0.00 N ATOM 29 CA LEU A 20 -10.776 -1.174 -5.047 1.00 0.00 C ATOM 30 C LEU A 20 -10.690 -1.020 -3.536 1.00 0.00 C ATOM 31 O LEU A 20 -10.834 0.089 -3.018 1.00 0.00 O ATOM 32 CB LEU A 20 -9.375 -1.205 -5.667 1.00 0.00 C ATOM 33 CG LEU A 20 -8.551 -2.464 -5.387 1.00 0.00 C ATOM 34 CD1 LEU A 20 -9.194 -3.680 -6.036 1.00 0.00 C ATOM 35 CD2 LEU A 20 -7.124 -2.284 -5.884 1.00 0.00 C ATOM 0 HA LEU A 20 -11.276 -2.114 -5.279 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.473 -1.090 -6.747 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.818 -0.341 -5.304 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.524 -2.627 -4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.593 -4.565 -5.826 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.198 -3.819 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.252 -3.529 -7.114 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.550 -3.188 -5.678 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.134 -2.097 -6.958 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.665 -1.438 -5.373 1.00 0.00 H new ATOM 47 N LYS A 21 -10.487 -2.114 -2.822 1.00 0.00 N ATOM 48 CA LYS A 21 -10.369 -2.007 -1.383 1.00 0.00 C ATOM 49 C LYS A 21 -8.983 -2.404 -0.897 1.00 0.00 C ATOM 50 O LYS A 21 -8.660 -3.588 -0.790 1.00 0.00 O ATOM 51 CB LYS A 21 -11.430 -2.860 -0.697 1.00 0.00 C ATOM 52 CG LYS A 21 -12.847 -2.451 -1.050 1.00 0.00 C ATOM 53 CD LYS A 21 -13.864 -3.149 -0.169 1.00 0.00 C ATOM 54 CE LYS A 21 -13.719 -2.734 1.288 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.660 -1.253 1.447 1.00 0.00 N ATOM 0 H LYS A 21 -10.403 -3.057 -3.202 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.525 -0.961 -1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.281 -3.904 -0.972 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.298 -2.793 0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.952 -1.371 -0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.046 -2.689 -2.095 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.870 -2.914 -0.517 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.741 -4.229 -0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.559 -3.126 1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.814 -3.179 1.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.681 -1.011 2.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.781 -0.893 1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.477 -0.820 0.971 1.00 0.00 H new ATOM 69 N CYS A 22 -8.166 -1.408 -0.607 1.00 0.00 N ATOM 70 CA CYS A 22 -6.871 -1.650 0.000 1.00 0.00 C ATOM 71 C CYS A 22 -6.972 -1.363 1.494 1.00 0.00 C ATOM 72 O CYS A 22 -7.888 -0.660 1.934 1.00 0.00 O ATOM 73 CB CYS A 22 -5.794 -0.758 -0.633 1.00 0.00 C ATOM 74 SG CYS A 22 -5.864 -0.656 -2.455 1.00 0.00 S ATOM 0 H CYS A 22 -8.376 -0.425 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.585 -2.689 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.886 0.247 -0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.813 -1.133 -0.341 1.00 0.00 H new ATOM 79 N PHE A 23 -6.067 -1.925 2.278 1.00 0.00 N ATOM 80 CA PHE A 23 -6.030 -1.614 3.697 1.00 0.00 C ATOM 81 C PHE A 23 -5.407 -0.245 3.907 1.00 0.00 C ATOM 82 O PHE A 23 -4.475 0.127 3.199 1.00 0.00 O ATOM 83 CB PHE A 23 -5.216 -2.653 4.473 1.00 0.00 C ATOM 84 CG PHE A 23 -5.785 -4.041 4.449 1.00 0.00 C ATOM 85 CD1 PHE A 23 -6.930 -4.345 5.165 1.00 0.00 C ATOM 86 CD2 PHE A 23 -5.163 -5.045 3.727 1.00 0.00 C ATOM 87 CE1 PHE A 23 -7.446 -5.626 5.159 1.00 0.00 C ATOM 88 CE2 PHE A 23 -5.675 -6.327 3.715 1.00 0.00 C ATOM 89 CZ PHE A 23 -6.818 -6.618 4.433 1.00 0.00 C ATOM 0 H PHE A 23 -5.359 -2.588 1.963 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.055 -1.624 4.068 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.206 -2.682 4.065 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.131 -2.328 5.510 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.425 -3.572 5.734 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.267 -4.823 3.167 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.340 -5.851 5.722 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.182 -7.101 3.145 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.220 -7.620 4.427 1.00 0.00 H new ATOM 99 N THR A 24 -5.930 0.500 4.858 1.00 0.00 N ATOM 100 CA THR A 24 -5.333 1.761 5.255 1.00 0.00 C ATOM 101 C THR A 24 -5.269 1.816 6.775 1.00 0.00 C ATOM 102 O THR A 24 -6.261 1.540 7.452 1.00 0.00 O ATOM 103 CB THR A 24 -6.126 2.967 4.709 1.00 0.00 C ATOM 104 OG1 THR A 24 -6.201 2.897 3.277 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.474 4.281 5.117 1.00 0.00 C ATOM 0 H THR A 24 -6.774 0.253 5.375 1.00 0.00 H new ATOM 0 HA THR A 24 -4.329 1.820 4.834 1.00 0.00 H new ATOM 0 HB THR A 24 -7.130 2.930 5.133 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.086 2.570 3.011 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.054 5.114 4.719 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.441 4.349 6.204 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.460 4.322 4.720 1.00 0.00 H new ATOM 113 N ARG A 25 -4.103 2.135 7.314 1.00 0.00 N ATOM 114 CA ARG A 25 -3.938 2.071 8.757 1.00 0.00 C ATOM 115 C ARG A 25 -4.250 3.398 9.431 1.00 0.00 C ATOM 116 O ARG A 25 -3.553 4.396 9.237 1.00 0.00 O ATOM 117 CB ARG A 25 -2.534 1.596 9.141 1.00 0.00 C ATOM 118 CG ARG A 25 -2.263 0.153 8.748 1.00 0.00 C ATOM 119 CD ARG A 25 -1.384 -0.558 9.767 1.00 0.00 C ATOM 120 NE ARG A 25 -0.016 -0.046 9.797 1.00 0.00 N ATOM 121 CZ ARG A 25 0.647 0.241 10.919 1.00 0.00 C ATOM 122 NH1 ARG A 25 0.066 0.071 12.099 1.00 0.00 N ATOM 123 NH2 ARG A 25 1.897 0.677 10.856 1.00 0.00 N ATOM 0 H ARG A 25 -3.279 2.433 6.792 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.660 1.339 9.117 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.796 2.241 8.664 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.403 1.704 10.218 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.209 -0.380 8.650 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.780 0.128 7.771 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.827 -0.453 10.757 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.362 -1.624 9.539 1.00 0.00 H new ATOM 0 HE ARG A 25 0.461 0.101 8.907 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.890 -0.280 12.151 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.575 0.291 12.955 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.352 0.793 9.950 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.404 0.897 11.713 1.00 0.00 H new ATOM 182 N ARG A 30 -6.501 -0.855 11.563 1.00 0.00 N ATOM 183 CA ARG A 30 -6.485 -1.207 10.154 1.00 0.00 C ATOM 184 C ARG A 30 -7.892 -1.235 9.582 1.00 0.00 C ATOM 185 O ARG A 30 -8.706 -2.086 9.934 1.00 0.00 O ATOM 186 CB ARG A 30 -5.789 -2.554 9.973 1.00 0.00 C ATOM 187 CG ARG A 30 -4.401 -2.564 10.585 1.00 0.00 C ATOM 188 CD ARG A 30 -3.782 -3.948 10.604 1.00 0.00 C ATOM 189 NE ARG A 30 -2.487 -3.942 11.284 1.00 0.00 N ATOM 190 CZ ARG A 30 -1.316 -3.960 10.647 1.00 0.00 C ATOM 191 NH1 ARG A 30 -1.284 -3.989 9.325 1.00 0.00 N ATOM 192 NH2 ARG A 30 -0.179 -3.930 11.328 1.00 0.00 N ATOM 0 HA ARG A 30 -5.929 -0.447 9.605 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.392 -3.338 10.430 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.718 -2.785 8.910 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.755 -1.889 10.023 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.454 -2.180 11.604 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.455 -4.643 11.106 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.657 -4.307 9.582 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.479 -3.923 12.304 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.155 -3.998 8.794 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.389 -4.003 8.837 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.196 -3.893 12.347 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.713 -3.944 10.833 1.00 0.00 H new ATOM 206 N THR A 31 -8.161 -0.308 8.682 1.00 0.00 N ATOM 207 CA THR A 31 -9.475 -0.199 8.077 1.00 0.00 C ATOM 208 C THR A 31 -9.389 -0.493 6.581 1.00 0.00 C ATOM 209 O THR A 31 -8.438 -0.076 5.918 1.00 0.00 O ATOM 210 CB THR A 31 -10.051 1.217 8.279 1.00 0.00 C ATOM 211 OG1 THR A 31 -9.617 1.751 9.538 1.00 0.00 O ATOM 212 CG2 THR A 31 -11.573 1.198 8.235 1.00 0.00 C ATOM 0 H THR A 31 -7.485 0.382 8.353 1.00 0.00 H new ATOM 0 HA THR A 31 -10.131 -0.924 8.558 1.00 0.00 H new ATOM 0 HB THR A 31 -9.686 1.848 7.469 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.986 2.651 9.656 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.954 2.209 8.380 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.904 0.821 7.268 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.952 0.551 9.026 1.00 0.00 H new ATOM 220 N VAL A 32 -10.361 -1.223 6.046 1.00 0.00 N ATOM 221 CA VAL A 32 -10.361 -1.490 4.615 1.00 0.00 C ATOM 222 C VAL A 32 -11.102 -0.378 3.881 1.00 0.00 C ATOM 223 O VAL A 32 -12.337 -0.330 3.876 1.00 0.00 O ATOM 224 CB VAL A 32 -11.018 -2.842 4.267 1.00 0.00 C ATOM 225 CG1 VAL A 32 -10.695 -3.227 2.835 1.00 0.00 C ATOM 226 CG2 VAL A 32 -10.579 -3.935 5.224 1.00 0.00 C ATOM 0 H VAL A 32 -11.139 -1.630 6.565 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.319 -1.532 4.299 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.097 -2.728 4.369 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.164 -4.183 2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -11.074 -2.461 2.158 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -9.615 -3.314 2.716 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.061 -4.874 4.950 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.497 -4.053 5.170 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.864 -3.664 6.241 1.00 0.00 H new ATOM 236 N THR A 33 -10.346 0.489 3.234 1.00 0.00 N ATOM 237 CA THR A 33 -10.900 1.673 2.605 1.00 0.00 C ATOM 238 C THR A 33 -11.362 1.395 1.182 1.00 0.00 C ATOM 239 O THR A 33 -10.855 0.494 0.519 1.00 0.00 O ATOM 240 CB THR A 33 -9.871 2.815 2.597 1.00 0.00 C ATOM 241 OG1 THR A 33 -8.593 2.315 2.185 1.00 0.00 O ATOM 242 CG2 THR A 33 -9.752 3.443 3.976 1.00 0.00 C ATOM 0 H THR A 33 -9.336 0.393 3.130 1.00 0.00 H new ATOM 0 HA THR A 33 -11.768 1.970 3.193 1.00 0.00 H new ATOM 0 HB THR A 33 -10.209 3.577 1.895 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.434 2.555 1.248 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.018 4.249 3.947 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.720 3.844 4.278 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.433 2.687 4.694 1.00 0.00 H new ATOM 250 N THR A 34 -12.374 2.130 0.746 1.00 0.00 N ATOM 251 CA THR A 34 -12.778 2.071 -0.645 1.00 0.00 C ATOM 252 C THR A 34 -12.005 3.128 -1.434 1.00 0.00 C ATOM 253 O THR A 34 -12.173 4.330 -1.223 1.00 0.00 O ATOM 254 CB THR A 34 -14.308 2.272 -0.796 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.673 2.323 -2.178 1.00 0.00 O ATOM 256 CG2 THR A 34 -14.780 3.537 -0.088 1.00 0.00 C ATOM 0 H THR A 34 -12.922 2.764 1.327 1.00 0.00 H new ATOM 0 HA THR A 34 -12.546 1.083 -1.042 1.00 0.00 H new ATOM 0 HB THR A 34 -14.797 1.419 -0.327 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.642 2.449 -2.256 1.00 0.00 H new ATOM 0 HG21 THR A 34 -15.857 3.645 -0.215 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.545 3.469 0.974 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.275 4.403 -0.516 1.00 0.00 H new ATOM 264 N CYS A 35 -11.127 2.680 -2.310 1.00 0.00 N ATOM 265 CA CYS A 35 -10.245 3.586 -3.020 1.00 0.00 C ATOM 266 C CYS A 35 -10.747 3.815 -4.443 1.00 0.00 C ATOM 267 O CYS A 35 -11.237 2.893 -5.097 1.00 0.00 O ATOM 268 CB CYS A 35 -8.818 3.030 -2.999 1.00 0.00 C ATOM 269 SG CYS A 35 -8.569 1.720 -1.751 1.00 0.00 S ATOM 0 H CYS A 35 -11.005 1.695 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.239 4.556 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.576 2.633 -3.985 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.121 3.845 -2.804 1.00 0.00 H new ATOM 274 N ALA A 36 -10.630 5.056 -4.903 1.00 0.00 N ATOM 275 CA ALA A 36 -11.216 5.478 -6.171 1.00 0.00 C ATOM 276 C ALA A 36 -10.466 4.908 -7.373 1.00 0.00 C ATOM 277 O ALA A 36 -9.399 4.317 -7.226 1.00 0.00 O ATOM 278 CB ALA A 36 -11.236 6.995 -6.239 1.00 0.00 C ATOM 0 H ALA A 36 -10.129 5.795 -4.410 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.233 5.089 -6.214 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.674 7.311 -7.186 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.831 7.388 -5.415 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.217 7.376 -6.165 1.00 0.00 H new ATOM 284 N GLU A 37 -11.036 5.116 -8.564 1.00 0.00 N ATOM 285 CA GLU A 37 -10.445 4.629 -9.808 1.00 0.00 C ATOM 286 C GLU A 37 -9.021 5.145 -9.978 1.00 0.00 C ATOM 287 O GLU A 37 -8.140 4.431 -10.461 1.00 0.00 O ATOM 288 CB GLU A 37 -11.293 5.083 -10.996 1.00 0.00 C ATOM 289 CG GLU A 37 -12.761 4.713 -10.877 1.00 0.00 C ATOM 290 CD GLU A 37 -12.966 3.226 -10.697 1.00 0.00 C ATOM 291 OE1 GLU A 37 -12.966 2.756 -9.541 1.00 0.00 O ATOM 292 OE2 GLU A 37 -13.114 2.511 -11.704 1.00 0.00 O ATOM 0 H GLU A 37 -11.912 5.622 -8.690 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.417 3.540 -9.766 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -11.208 6.165 -11.099 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.890 4.643 -11.908 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -13.199 5.243 -10.031 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -13.290 5.045 -11.770 1.00 0.00 H new ATOM 299 N GLU A 38 -8.820 6.397 -9.584 1.00 0.00 N ATOM 300 CA GLU A 38 -7.502 7.018 -9.591 1.00 0.00 C ATOM 301 C GLU A 38 -6.492 6.150 -8.855 1.00 0.00 C ATOM 302 O GLU A 38 -5.388 5.897 -9.343 1.00 0.00 O ATOM 303 CB GLU A 38 -7.577 8.387 -8.930 1.00 0.00 C ATOM 304 CG GLU A 38 -8.482 8.372 -7.724 1.00 0.00 C ATOM 305 CD GLU A 38 -8.322 9.576 -6.827 1.00 0.00 C ATOM 306 OE1 GLU A 38 -8.628 10.697 -7.276 1.00 0.00 O ATOM 307 OE2 GLU A 38 -7.895 9.390 -5.667 1.00 0.00 O ATOM 0 H GLU A 38 -9.565 7.009 -9.251 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.177 7.127 -10.626 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.577 8.703 -8.632 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.941 9.120 -9.650 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.518 8.315 -8.059 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.285 7.470 -7.145 1.00 0.00 H new ATOM 314 N GLN A 39 -6.892 5.674 -7.688 1.00 0.00 N ATOM 315 CA GLN A 39 -6.002 4.888 -6.867 1.00 0.00 C ATOM 316 C GLN A 39 -6.356 3.412 -6.971 1.00 0.00 C ATOM 317 O GLN A 39 -6.920 2.824 -6.049 1.00 0.00 O ATOM 318 CB GLN A 39 -6.062 5.362 -5.416 1.00 0.00 C ATOM 319 CG GLN A 39 -5.769 6.845 -5.265 1.00 0.00 C ATOM 320 CD GLN A 39 -5.579 7.262 -3.825 1.00 0.00 C ATOM 321 OE1 GLN A 39 -4.468 7.228 -3.296 1.00 0.00 O ATOM 322 NE2 GLN A 39 -6.659 7.668 -3.184 1.00 0.00 N ATOM 0 H GLN A 39 -7.822 5.819 -7.294 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.981 5.021 -7.226 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.051 5.149 -5.010 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.345 4.793 -4.824 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.871 7.093 -5.831 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.588 7.418 -5.699 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.561 7.680 -3.661 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.592 7.969 -2.212 1.00 0.00 H new ATOM 331 N THR A 40 -6.038 2.833 -8.118 1.00 0.00 N ATOM 332 CA THR A 40 -6.328 1.433 -8.369 1.00 0.00 C ATOM 333 C THR A 40 -5.159 0.542 -7.957 1.00 0.00 C ATOM 334 O THR A 40 -5.077 -0.625 -8.350 1.00 0.00 O ATOM 335 CB THR A 40 -6.660 1.214 -9.853 1.00 0.00 C ATOM 336 OG1 THR A 40 -6.100 2.282 -10.634 1.00 0.00 O ATOM 337 CG2 THR A 40 -8.166 1.148 -10.069 1.00 0.00 C ATOM 0 H THR A 40 -5.578 3.314 -8.891 1.00 0.00 H new ATOM 0 HA THR A 40 -7.193 1.158 -7.765 1.00 0.00 H new ATOM 0 HB THR A 40 -6.228 0.264 -10.169 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.708 3.050 -10.621 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.375 0.992 -11.127 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.580 0.321 -9.492 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.622 2.083 -9.743 1.00 0.00 H new ATOM 345 N ARG A 41 -4.248 1.100 -7.173 1.00 0.00 N ATOM 346 CA ARG A 41 -3.172 0.303 -6.621 1.00 0.00 C ATOM 347 C ARG A 41 -3.239 0.342 -5.105 1.00 0.00 C ATOM 348 O ARG A 41 -3.978 1.139 -4.521 1.00 0.00 O ATOM 349 CB ARG A 41 -1.802 0.814 -7.071 1.00 0.00 C ATOM 350 CG ARG A 41 -0.844 -0.286 -7.479 1.00 0.00 C ATOM 351 CD ARG A 41 -1.333 -1.056 -8.691 1.00 0.00 C ATOM 352 NE ARG A 41 -0.310 -1.974 -9.188 1.00 0.00 N ATOM 353 CZ ARG A 41 -0.373 -2.599 -10.363 1.00 0.00 C ATOM 354 NH1 ARG A 41 -1.416 -2.413 -11.165 1.00 0.00 N ATOM 355 NH2 ARG A 41 0.614 -3.407 -10.735 1.00 0.00 N ATOM 0 H ARG A 41 -4.234 2.085 -6.910 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.294 -0.718 -6.984 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.937 1.496 -7.911 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.355 1.390 -6.261 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.132 0.148 -7.697 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.708 -0.974 -6.645 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.231 -1.616 -8.430 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.611 -0.357 -9.480 1.00 0.00 H new ATOM 0 HE ARG A 41 0.504 -2.147 -8.598 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.172 -1.790 -10.882 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.460 -2.893 -12.064 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.417 -3.547 -10.122 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.569 -3.887 -11.634 1.00 0.00 H new ATOM 369 N CYS A 42 -2.431 -0.485 -4.479 1.00 0.00 N ATOM 370 CA CYS A 42 -2.412 -0.543 -3.021 1.00 0.00 C ATOM 371 C CYS A 42 -0.977 -0.450 -2.528 1.00 0.00 C ATOM 372 O CYS A 42 -0.111 -1.170 -3.009 1.00 0.00 O ATOM 373 CB CYS A 42 -3.041 -1.846 -2.507 1.00 0.00 C ATOM 374 SG CYS A 42 -4.722 -2.200 -3.121 1.00 0.00 S ATOM 0 H CYS A 42 -1.783 -1.122 -4.943 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.996 0.295 -2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.390 -2.676 -2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.071 -1.810 -1.418 1.00 0.00 H new ATOM 379 N LEU A 43 -0.729 0.422 -1.568 1.00 0.00 N ATOM 380 CA LEU A 43 0.622 0.640 -1.078 1.00 0.00 C ATOM 381 C LEU A 43 0.887 -0.215 0.156 1.00 0.00 C ATOM 382 O LEU A 43 0.079 -0.248 1.088 1.00 0.00 O ATOM 383 CB LEU A 43 0.820 2.119 -0.739 1.00 0.00 C ATOM 384 CG LEU A 43 2.200 2.706 -1.059 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.287 4.160 -0.628 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.307 1.898 -0.416 1.00 0.00 C ATOM 0 H LEU A 43 -1.443 0.990 -1.112 1.00 0.00 H new ATOM 0 HA LEU A 43 1.326 0.352 -1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.068 2.698 -1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.627 2.256 0.325 1.00 0.00 H new ATOM 0 HG LEU A 43 2.331 2.658 -2.140 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.276 4.552 -0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.530 4.741 -1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.118 4.232 0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.272 2.341 -0.663 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.175 1.896 0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.273 0.874 -0.787 1.00 0.00 H new ATOM 398 N PHE A 44 2.010 -0.917 0.132 1.00 0.00 N ATOM 399 CA PHE A 44 2.474 -1.686 1.274 1.00 0.00 C ATOM 400 C PHE A 44 3.998 -1.614 1.351 1.00 0.00 C ATOM 401 O PHE A 44 4.688 -2.018 0.416 1.00 0.00 O ATOM 402 CB PHE A 44 2.007 -3.140 1.152 1.00 0.00 C ATOM 403 CG PHE A 44 2.607 -4.067 2.168 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.015 -4.256 3.406 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.770 -4.753 1.879 1.00 0.00 C ATOM 406 CE1 PHE A 44 2.577 -5.117 4.330 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.329 -5.610 2.793 1.00 0.00 C ATOM 408 CZ PHE A 44 3.739 -5.796 4.019 1.00 0.00 C ATOM 0 H PHE A 44 2.624 -0.969 -0.680 1.00 0.00 H new ATOM 0 HA PHE A 44 2.055 -1.268 2.189 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.921 -3.170 1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.251 -3.506 0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.107 -3.726 3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.246 -4.613 0.920 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.109 -5.258 5.293 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.237 -6.141 2.547 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.182 -6.470 4.737 1.00 0.00 H new ATOM 418 N VAL A 45 4.514 -1.078 2.449 1.00 0.00 N ATOM 419 CA VAL A 45 5.959 -0.951 2.635 1.00 0.00 C ATOM 420 C VAL A 45 6.390 -1.673 3.910 1.00 0.00 C ATOM 421 O VAL A 45 5.692 -1.596 4.923 1.00 0.00 O ATOM 422 CB VAL A 45 6.381 0.537 2.717 1.00 0.00 C ATOM 423 CG1 VAL A 45 7.887 0.676 2.899 1.00 0.00 C ATOM 424 CG2 VAL A 45 5.926 1.297 1.478 1.00 0.00 C ATOM 0 H VAL A 45 3.956 -0.723 3.226 1.00 0.00 H new ATOM 0 HA VAL A 45 6.450 -1.405 1.774 1.00 0.00 H new ATOM 0 HB VAL A 45 5.893 0.970 3.590 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.151 1.732 2.953 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.190 0.179 3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.400 0.217 2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.233 2.340 1.558 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.378 0.852 0.592 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.840 1.244 1.397 1.00 0.00 H new ATOM 434 N GLN A 46 7.521 -2.382 3.859 1.00 0.00 N ATOM 435 CA GLN A 46 8.022 -3.075 5.045 1.00 0.00 C ATOM 436 C GLN A 46 8.651 -2.084 6.023 1.00 0.00 C ATOM 437 O GLN A 46 9.323 -1.137 5.614 1.00 0.00 O ATOM 438 CB GLN A 46 9.107 -4.112 4.717 1.00 0.00 C ATOM 439 CG GLN A 46 8.823 -5.117 3.612 1.00 0.00 C ATOM 440 CD GLN A 46 7.507 -5.850 3.721 1.00 0.00 C ATOM 441 OE1 GLN A 46 6.981 -6.303 2.714 1.00 0.00 O ATOM 442 NE2 GLN A 46 6.971 -5.983 4.927 1.00 0.00 N ATOM 0 H GLN A 46 8.097 -2.490 3.024 1.00 0.00 H new ATOM 0 HA GLN A 46 7.155 -3.576 5.475 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.016 -3.572 4.452 1.00 0.00 H new ATOM 0 HB3 GLN A 46 9.322 -4.670 5.628 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.850 -4.596 2.655 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.628 -5.852 3.598 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.443 -5.590 5.741 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.087 -6.479 5.040 1.00 0.00 H new ATOM 451 N LEU A 47 8.439 -2.321 7.309 1.00 0.00 N ATOM 452 CA LEU A 47 9.153 -1.595 8.359 1.00 0.00 C ATOM 453 C LEU A 47 9.719 -2.599 9.355 1.00 0.00 C ATOM 454 O LEU A 47 9.235 -3.726 9.437 1.00 0.00 O ATOM 455 CB LEU A 47 8.243 -0.602 9.108 1.00 0.00 C ATOM 456 CG LEU A 47 7.869 0.685 8.367 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.105 1.369 7.796 1.00 0.00 C ATOM 458 CD2 LEU A 47 6.849 0.412 7.282 1.00 0.00 C ATOM 0 H LEU A 47 7.775 -3.014 7.656 1.00 0.00 H new ATOM 0 HA LEU A 47 9.948 -1.020 7.884 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.322 -1.120 9.375 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.736 -0.326 10.040 1.00 0.00 H new ATOM 0 HG LEU A 47 7.416 1.364 9.089 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.809 2.280 7.275 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.789 1.620 8.607 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.602 0.697 7.097 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.602 1.343 6.772 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.262 -0.296 6.564 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.947 -0.008 7.728 1.00 0.00 H new ATOM 470 N PRO A 48 10.748 -2.214 10.128 1.00 0.00 N ATOM 471 CA PRO A 48 11.328 -3.075 11.164 1.00 0.00 C ATOM 472 C PRO A 48 10.455 -3.146 12.419 1.00 0.00 C ATOM 473 O PRO A 48 10.898 -3.604 13.471 1.00 0.00 O ATOM 474 CB PRO A 48 12.671 -2.404 11.493 1.00 0.00 C ATOM 475 CG PRO A 48 12.837 -1.305 10.493 1.00 0.00 C ATOM 476 CD PRO A 48 11.456 -0.934 10.043 1.00 0.00 C ATOM 0 HA PRO A 48 11.425 -4.104 10.819 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.672 -2.010 12.509 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.491 -3.119 11.427 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.345 -0.449 10.937 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.445 -1.634 9.651 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.008 -0.177 10.687 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.452 -0.533 9.029 1.00 0.00 H new ATOM 484 N TYR A 49 9.215 -2.684 12.297 1.00 0.00 N ATOM 485 CA TYR A 49 8.294 -2.678 13.428 1.00 0.00 C ATOM 486 C TYR A 49 6.900 -3.064 12.956 1.00 0.00 C ATOM 487 O TYR A 49 6.282 -3.990 13.473 1.00 0.00 O ATOM 488 CB TYR A 49 8.238 -1.290 14.081 1.00 0.00 C ATOM 489 CG TYR A 49 9.573 -0.778 14.575 1.00 0.00 C ATOM 490 CD1 TYR A 49 10.093 -1.195 15.794 1.00 0.00 C ATOM 491 CD2 TYR A 49 10.313 0.123 13.820 1.00 0.00 C ATOM 492 CE1 TYR A 49 11.312 -0.727 16.246 1.00 0.00 C ATOM 493 CE2 TYR A 49 11.533 0.595 14.265 1.00 0.00 C ATOM 494 CZ TYR A 49 12.028 0.166 15.478 1.00 0.00 C ATOM 495 OH TYR A 49 13.242 0.633 15.924 1.00 0.00 O ATOM 0 H TYR A 49 8.826 -2.311 11.431 1.00 0.00 H new ATOM 0 HA TYR A 49 8.652 -3.398 14.164 1.00 0.00 H new ATOM 0 HB2 TYR A 49 7.834 -0.579 13.361 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.543 -1.324 14.920 1.00 0.00 H new ATOM 0 HD1 TYR A 49 9.536 -1.896 16.398 1.00 0.00 H new ATOM 0 HD2 TYR A 49 9.928 0.460 12.869 1.00 0.00 H new ATOM 0 HE1 TYR A 49 11.702 -1.059 17.197 1.00 0.00 H new ATOM 0 HE2 TYR A 49 12.095 1.296 13.666 1.00 0.00 H new ATOM 0 HH TYR A 49 13.616 1.253 15.264 1.00 0.00 H new ATOM 505 N SER A 50 6.421 -2.335 11.962 1.00 0.00 N ATOM 506 CA SER A 50 5.111 -2.574 11.385 1.00 0.00 C ATOM 507 C SER A 50 5.191 -2.463 9.865 1.00 0.00 C ATOM 508 O SER A 50 6.234 -2.749 9.278 1.00 0.00 O ATOM 509 CB SER A 50 4.114 -1.564 11.959 1.00 0.00 C ATOM 510 OG SER A 50 4.664 -0.254 11.980 1.00 0.00 O ATOM 0 H SER A 50 6.930 -1.562 11.533 1.00 0.00 H new ATOM 0 HA SER A 50 4.771 -3.579 11.635 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.202 -1.569 11.361 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.834 -1.860 12.970 1.00 0.00 H new ATOM 0 HG SER A 50 4.167 0.299 12.618 1.00 0.00 H new ATOM 516 N GLU A 51 4.096 -2.078 9.228 1.00 0.00 N ATOM 517 CA GLU A 51 4.119 -1.873 7.787 1.00 0.00 C ATOM 518 C GLU A 51 3.169 -0.752 7.371 1.00 0.00 C ATOM 519 O GLU A 51 2.277 -0.358 8.126 1.00 0.00 O ATOM 520 CB GLU A 51 3.780 -3.171 7.033 1.00 0.00 C ATOM 521 CG GLU A 51 3.206 -4.288 7.902 1.00 0.00 C ATOM 522 CD GLU A 51 1.874 -3.936 8.533 1.00 0.00 C ATOM 523 OE1 GLU A 51 0.839 -4.074 7.858 1.00 0.00 O ATOM 524 OE2 GLU A 51 1.859 -3.531 9.718 1.00 0.00 O ATOM 0 H GLU A 51 3.196 -1.904 9.675 1.00 0.00 H new ATOM 0 HA GLU A 51 5.133 -1.577 7.518 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.064 -2.940 6.244 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.683 -3.537 6.546 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.086 -5.185 7.295 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.920 -4.529 8.689 1.00 0.00 H new ATOM 531 N ILE A 52 3.391 -0.223 6.175 1.00 0.00 N ATOM 532 CA ILE A 52 2.558 0.849 5.642 1.00 0.00 C ATOM 533 C ILE A 52 1.429 0.278 4.800 1.00 0.00 C ATOM 534 O ILE A 52 1.657 -0.604 3.975 1.00 0.00 O ATOM 535 CB ILE A 52 3.382 1.826 4.771 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.496 2.456 5.601 1.00 0.00 C ATOM 537 CG2 ILE A 52 2.486 2.901 4.168 1.00 0.00 C ATOM 538 CD1 ILE A 52 5.382 3.409 4.824 1.00 0.00 C ATOM 0 H ILE A 52 4.143 -0.519 5.553 1.00 0.00 H new ATOM 0 HA ILE A 52 2.149 1.392 6.494 1.00 0.00 H new ATOM 0 HB ILE A 52 3.832 1.265 3.951 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.051 2.992 6.439 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.114 1.663 6.022 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.087 3.577 3.560 1.00 0.00 H new ATOM 0 HG22 ILE A 52 1.724 2.432 3.545 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.005 3.464 4.968 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.148 3.814 5.485 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.858 2.875 4.001 1.00 0.00 H new ATOM 0 HD13 ILE A 52 4.778 4.224 4.426 1.00 0.00 H new ATOM 550 N GLN A 53 0.218 0.777 5.015 1.00 0.00 N ATOM 551 CA GLN A 53 -0.906 0.350 4.202 1.00 0.00 C ATOM 552 C GLN A 53 -1.723 1.565 3.784 1.00 0.00 C ATOM 553 O GLN A 53 -2.078 2.396 4.622 1.00 0.00 O ATOM 554 CB GLN A 53 -1.806 -0.628 4.968 1.00 0.00 C ATOM 555 CG GLN A 53 -1.067 -1.777 5.635 1.00 0.00 C ATOM 556 CD GLN A 53 -2.011 -2.856 6.129 1.00 0.00 C ATOM 557 OE1 GLN A 53 -2.543 -2.784 7.238 1.00 0.00 O ATOM 558 NE2 GLN A 53 -2.208 -3.880 5.318 1.00 0.00 N ATOM 0 H GLN A 53 -0.006 1.466 5.733 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.515 -0.160 3.322 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.355 -0.075 5.730 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.544 -1.039 4.279 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.360 -2.211 4.928 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.485 -1.394 6.473 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.750 -3.904 4.407 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.818 -4.646 5.603 1.00 0.00 H new ATOM 567 N GLU A 54 -2.018 1.655 2.492 1.00 0.00 N ATOM 568 CA GLU A 54 -2.839 2.738 1.954 1.00 0.00 C ATOM 569 C GLU A 54 -3.208 2.444 0.507 1.00 0.00 C ATOM 570 O GLU A 54 -2.595 1.589 -0.129 1.00 0.00 O ATOM 571 CB GLU A 54 -2.101 4.084 2.038 1.00 0.00 C ATOM 572 CG GLU A 54 -0.643 4.039 1.602 1.00 0.00 C ATOM 573 CD GLU A 54 0.062 5.354 1.863 1.00 0.00 C ATOM 574 OE1 GLU A 54 -0.571 6.415 1.662 1.00 0.00 O ATOM 575 OE2 GLU A 54 1.244 5.331 2.245 1.00 0.00 O ATOM 0 H GLU A 54 -1.699 0.986 1.791 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.747 2.805 2.554 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.628 4.811 1.420 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.148 4.445 3.065 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.129 3.239 2.134 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.588 3.802 0.540 1.00 0.00 H new ATOM 582 N CYS A 55 -4.223 3.123 -0.004 1.00 0.00 N ATOM 583 CA CYS A 55 -4.513 3.045 -1.430 1.00 0.00 C ATOM 584 C CYS A 55 -3.678 4.089 -2.147 1.00 0.00 C ATOM 585 O CYS A 55 -3.483 5.190 -1.629 1.00 0.00 O ATOM 586 CB CYS A 55 -6.001 3.275 -1.721 1.00 0.00 C ATOM 587 SG CYS A 55 -7.125 2.465 -0.545 1.00 0.00 S ATOM 0 H CYS A 55 -4.849 3.723 0.533 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.265 2.045 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -6.199 4.347 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -6.223 2.915 -2.725 1.00 0.00 H new ATOM 592 N LYS A 56 -3.158 3.748 -3.311 1.00 0.00 N ATOM 593 CA LYS A 56 -2.315 4.682 -4.034 1.00 0.00 C ATOM 594 C LYS A 56 -2.563 4.545 -5.523 1.00 0.00 C ATOM 595 O LYS A 56 -2.986 3.489 -5.983 1.00 0.00 O ATOM 596 CB LYS A 56 -0.841 4.412 -3.710 1.00 0.00 C ATOM 597 CG LYS A 56 0.049 5.645 -3.801 1.00 0.00 C ATOM 598 CD LYS A 56 -0.449 6.755 -2.885 1.00 0.00 C ATOM 599 CE LYS A 56 -0.582 6.277 -1.444 1.00 0.00 C ATOM 600 NZ LYS A 56 -1.349 7.235 -0.607 1.00 0.00 N ATOM 0 H LYS A 56 -3.300 2.848 -3.770 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.558 5.700 -3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.771 3.999 -2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.463 3.652 -4.394 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.071 5.379 -3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.074 6.003 -4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.240 7.598 -2.927 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.415 7.115 -3.240 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.077 5.306 -1.429 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.410 6.136 -1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.003 7.194 0.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.224 8.198 -0.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.358 6.984 -0.629 1.00 0.00 H new ATOM 614 N THR A 57 -2.332 5.609 -6.272 1.00 0.00 N ATOM 615 CA THR A 57 -2.480 5.529 -7.711 1.00 0.00 C ATOM 616 C THR A 57 -1.372 4.657 -8.280 1.00 0.00 C ATOM 617 O THR A 57 -0.245 4.684 -7.784 1.00 0.00 O ATOM 618 CB THR A 57 -2.454 6.921 -8.374 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.137 7.481 -8.316 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.427 7.870 -7.690 1.00 0.00 C ATOM 0 H THR A 57 -2.047 6.521 -5.915 1.00 0.00 H new ATOM 0 HA THR A 57 -3.453 5.088 -7.928 1.00 0.00 H new ATOM 0 HB THR A 57 -2.752 6.794 -9.415 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.138 8.363 -8.742 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.388 8.844 -8.177 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.438 7.468 -7.761 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.153 7.978 -6.641 1.00 0.00 H new ATOM 628 N VAL A 58 -1.699 3.871 -9.299 1.00 0.00 N ATOM 629 CA VAL A 58 -0.740 2.933 -9.876 1.00 0.00 C ATOM 630 C VAL A 58 0.545 3.660 -10.303 1.00 0.00 C ATOM 631 O VAL A 58 1.646 3.129 -10.177 1.00 0.00 O ATOM 632 CB VAL A 58 -1.339 2.207 -11.104 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.386 1.143 -11.631 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.690 1.597 -10.765 1.00 0.00 C ATOM 0 H VAL A 58 -2.618 3.863 -9.742 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.504 2.198 -9.107 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.485 2.947 -11.891 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.833 0.649 -12.494 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.553 1.610 -11.927 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.195 0.407 -10.850 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -3.092 1.092 -11.643 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.571 0.877 -9.955 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.377 2.384 -10.453 1.00 0.00 H new ATOM 644 N GLN A 59 0.396 4.888 -10.797 1.00 0.00 N ATOM 645 CA GLN A 59 1.546 5.680 -11.225 1.00 0.00 C ATOM 646 C GLN A 59 2.402 6.108 -10.041 1.00 0.00 C ATOM 647 O GLN A 59 3.588 5.803 -9.986 1.00 0.00 O ATOM 648 CB GLN A 59 1.090 6.922 -11.991 1.00 0.00 C ATOM 649 CG GLN A 59 2.125 8.041 -11.994 1.00 0.00 C ATOM 650 CD GLN A 59 1.670 9.258 -12.770 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.018 10.146 -12.228 1.00 0.00 O ATOM 652 NE2 GLN A 59 2.020 9.311 -14.046 1.00 0.00 N ATOM 0 H GLN A 59 -0.505 5.353 -10.910 1.00 0.00 H new ATOM 0 HA GLN A 59 2.147 5.048 -11.879 1.00 0.00 H new ATOM 0 HB2 GLN A 59 0.863 6.643 -13.020 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.165 7.293 -11.550 1.00 0.00 H new ATOM 0 HG2 GLN A 59 2.342 8.331 -10.966 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.055 7.669 -12.424 1.00 0.00 H new ATOM 0 HE21 GLN A 59 2.562 8.552 -14.458 1.00 0.00 H new ATOM 0 HE22 GLN A 59 1.747 10.111 -14.617 1.00 0.00 H new ATOM 661 N GLN A 60 1.791 6.794 -9.082 1.00 0.00 N ATOM 662 CA GLN A 60 2.551 7.326 -7.962 1.00 0.00 C ATOM 663 C GLN A 60 3.079 6.206 -7.098 1.00 0.00 C ATOM 664 O GLN A 60 4.113 6.353 -6.489 1.00 0.00 O ATOM 665 CB GLN A 60 1.705 8.282 -7.119 1.00 0.00 C ATOM 666 CG GLN A 60 1.339 9.581 -7.825 1.00 0.00 C ATOM 667 CD GLN A 60 2.491 10.577 -7.919 1.00 0.00 C ATOM 668 OE1 GLN A 60 2.271 11.785 -7.905 1.00 0.00 O ATOM 669 NE2 GLN A 60 3.718 10.089 -8.028 1.00 0.00 N ATOM 0 H GLN A 60 0.791 6.991 -9.058 1.00 0.00 H new ATOM 0 HA GLN A 60 3.392 7.885 -8.371 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.788 7.772 -6.822 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.248 8.519 -6.204 1.00 0.00 H new ATOM 0 HG2 GLN A 60 0.988 9.350 -8.831 1.00 0.00 H new ATOM 0 HG3 GLN A 60 0.509 10.049 -7.297 1.00 0.00 H new ATOM 0 HE21 GLN A 60 3.867 9.080 -8.036 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.514 10.722 -8.103 1.00 0.00 H new ATOM 678 N CYS A 61 2.379 5.086 -7.052 1.00 0.00 N ATOM 679 CA CYS A 61 2.845 3.954 -6.266 1.00 0.00 C ATOM 680 C CYS A 61 4.119 3.380 -6.876 1.00 0.00 C ATOM 681 O CYS A 61 4.957 2.860 -6.160 1.00 0.00 O ATOM 682 CB CYS A 61 1.781 2.861 -6.175 1.00 0.00 C ATOM 683 SG CYS A 61 1.761 1.731 -7.604 1.00 0.00 S ATOM 0 H CYS A 61 1.497 4.935 -7.542 1.00 0.00 H new ATOM 0 HA CYS A 61 3.052 4.313 -5.258 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.947 2.281 -5.267 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.801 3.328 -6.080 1.00 0.00 H new ATOM 688 N ALA A 62 4.242 3.439 -8.200 1.00 0.00 N ATOM 689 CA ALA A 62 5.488 3.039 -8.844 1.00 0.00 C ATOM 690 C ALA A 62 6.586 4.034 -8.494 1.00 0.00 C ATOM 691 O ALA A 62 7.697 3.650 -8.122 1.00 0.00 O ATOM 692 CB ALA A 62 5.305 2.946 -10.353 1.00 0.00 C ATOM 0 H ALA A 62 3.509 3.753 -8.836 1.00 0.00 H new ATOM 0 HA ALA A 62 5.776 2.053 -8.480 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.245 2.646 -10.816 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.537 2.207 -10.581 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.002 3.918 -10.743 1.00 0.00 H new ATOM 698 N GLU A 63 6.233 5.314 -8.575 1.00 0.00 N ATOM 699 CA GLU A 63 7.129 6.405 -8.223 1.00 0.00 C ATOM 700 C GLU A 63 7.685 6.216 -6.811 1.00 0.00 C ATOM 701 O GLU A 63 8.898 6.182 -6.587 1.00 0.00 O ATOM 702 CB GLU A 63 6.348 7.712 -8.300 1.00 0.00 C ATOM 703 CG GLU A 63 5.837 8.029 -9.690 1.00 0.00 C ATOM 704 CD GLU A 63 6.922 8.015 -10.746 1.00 0.00 C ATOM 705 OE1 GLU A 63 7.793 8.907 -10.714 1.00 0.00 O ATOM 706 OE2 GLU A 63 6.889 7.119 -11.613 1.00 0.00 O ATOM 0 H GLU A 63 5.313 5.622 -8.888 1.00 0.00 H new ATOM 0 HA GLU A 63 7.970 6.423 -8.917 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.503 7.662 -7.613 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.986 8.528 -7.961 1.00 0.00 H new ATOM 0 HG2 GLU A 63 5.068 7.306 -9.960 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.362 9.010 -9.680 1.00 0.00 H new ATOM 713 N VAL A 64 6.766 6.030 -5.877 1.00 0.00 N ATOM 714 CA VAL A 64 7.073 5.890 -4.491 1.00 0.00 C ATOM 715 C VAL A 64 7.700 4.529 -4.196 1.00 0.00 C ATOM 716 O VAL A 64 8.432 4.361 -3.222 1.00 0.00 O ATOM 717 CB VAL A 64 5.791 6.087 -3.683 1.00 0.00 C ATOM 718 CG1 VAL A 64 5.120 7.410 -4.021 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.861 4.932 -3.883 1.00 0.00 C ATOM 0 H VAL A 64 5.768 5.973 -6.082 1.00 0.00 H new ATOM 0 HA VAL A 64 7.805 6.646 -4.207 1.00 0.00 H new ATOM 0 HB VAL A 64 6.058 6.124 -2.627 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.211 7.519 -3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.800 8.231 -3.795 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.867 7.429 -5.081 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.954 5.090 -3.300 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.604 4.851 -4.939 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.347 4.013 -3.556 1.00 0.00 H new ATOM 729 N LEU A 65 7.379 3.546 -5.019 1.00 0.00 N ATOM 730 CA LEU A 65 7.929 2.220 -4.833 1.00 0.00 C ATOM 731 C LEU A 65 9.433 2.265 -4.987 1.00 0.00 C ATOM 732 O LEU A 65 10.171 1.787 -4.130 1.00 0.00 O ATOM 733 CB LEU A 65 7.348 1.247 -5.859 1.00 0.00 C ATOM 734 CG LEU A 65 6.965 -0.120 -5.305 1.00 0.00 C ATOM 735 CD1 LEU A 65 5.863 0.034 -4.273 1.00 0.00 C ATOM 736 CD2 LEU A 65 6.526 -1.049 -6.426 1.00 0.00 C ATOM 0 H LEU A 65 6.747 3.641 -5.814 1.00 0.00 H new ATOM 0 HA LEU A 65 7.669 1.876 -3.832 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.465 1.701 -6.308 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.076 1.108 -6.658 1.00 0.00 H new ATOM 0 HG LEU A 65 7.837 -0.563 -4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.593 -0.946 -3.880 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.214 0.668 -3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 65 4.990 0.491 -4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.257 -2.020 -6.010 1.00 0.00 H new ATOM 0 HD22 LEU A 65 5.663 -0.621 -6.936 1.00 0.00 H new ATOM 0 HD23 LEU A 65 7.343 -1.173 -7.137 1.00 0.00 H new ATOM 748 N GLU A 66 9.883 2.857 -6.080 1.00 0.00 N ATOM 749 CA GLU A 66 11.299 2.888 -6.376 1.00 0.00 C ATOM 750 C GLU A 66 12.056 3.898 -5.532 1.00 0.00 C ATOM 751 O GLU A 66 13.234 3.694 -5.233 1.00 0.00 O ATOM 752 CB GLU A 66 11.545 3.106 -7.868 1.00 0.00 C ATOM 753 CG GLU A 66 11.092 1.929 -8.721 1.00 0.00 C ATOM 754 CD GLU A 66 11.430 2.097 -10.189 1.00 0.00 C ATOM 755 OE1 GLU A 66 12.633 2.183 -10.515 1.00 0.00 O ATOM 756 OE2 GLU A 66 10.495 2.120 -11.014 1.00 0.00 O ATOM 0 H GLU A 66 9.291 3.319 -6.771 1.00 0.00 H new ATOM 0 HA GLU A 66 11.696 1.909 -6.107 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.020 4.005 -8.190 1.00 0.00 H new ATOM 0 HB3 GLU A 66 12.608 3.281 -8.034 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.558 1.017 -8.349 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.015 1.803 -8.614 1.00 0.00 H new ATOM 763 N GLU A 67 11.394 4.972 -5.132 1.00 0.00 N ATOM 764 CA GLU A 67 12.050 5.973 -4.323 1.00 0.00 C ATOM 765 C GLU A 67 12.501 5.361 -2.990 1.00 0.00 C ATOM 766 O GLU A 67 13.633 5.565 -2.558 1.00 0.00 O ATOM 767 CB GLU A 67 11.117 7.150 -4.095 1.00 0.00 C ATOM 768 CG GLU A 67 9.944 6.762 -3.284 1.00 0.00 C ATOM 769 CD GLU A 67 9.058 7.935 -2.909 1.00 0.00 C ATOM 770 OE1 GLU A 67 8.381 8.481 -3.804 1.00 0.00 O ATOM 771 OE2 GLU A 67 9.052 8.312 -1.720 1.00 0.00 O ATOM 0 H GLU A 67 10.417 5.167 -5.353 1.00 0.00 H new ATOM 0 HA GLU A 67 12.935 6.335 -4.847 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.658 7.953 -3.594 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.783 7.542 -5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.353 6.032 -3.838 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.287 6.270 -2.374 1.00 0.00 H new ATOM 778 N VAL A 68 11.614 4.586 -2.360 1.00 0.00 N ATOM 779 CA VAL A 68 11.928 3.982 -1.072 1.00 0.00 C ATOM 780 C VAL A 68 12.785 2.724 -1.223 1.00 0.00 C ATOM 781 O VAL A 68 13.598 2.421 -0.349 1.00 0.00 O ATOM 782 CB VAL A 68 10.656 3.654 -0.256 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.867 4.921 0.039 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.783 2.636 -0.976 1.00 0.00 C ATOM 0 H VAL A 68 10.685 4.367 -2.719 1.00 0.00 H new ATOM 0 HA VAL A 68 12.503 4.728 -0.524 1.00 0.00 H new ATOM 0 HB VAL A 68 10.972 3.213 0.690 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.976 4.669 0.614 1.00 0.00 H new ATOM 0 HG12 VAL A 68 10.486 5.610 0.613 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.573 5.393 -0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.897 2.427 -0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 68 9.480 3.036 -1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 68 10.346 1.715 -1.125 1.00 0.00 H new ATOM 794 N THR A 69 12.618 1.995 -2.326 1.00 0.00 N ATOM 795 CA THR A 69 13.391 0.782 -2.530 1.00 0.00 C ATOM 796 C THR A 69 14.850 1.111 -2.821 1.00 0.00 C ATOM 797 O THR A 69 15.746 0.332 -2.499 1.00 0.00 O ATOM 798 CB THR A 69 12.811 -0.090 -3.657 1.00 0.00 C ATOM 799 OG1 THR A 69 12.508 0.712 -4.796 1.00 0.00 O ATOM 800 CG2 THR A 69 11.563 -0.827 -3.193 1.00 0.00 C ATOM 0 H THR A 69 11.966 2.222 -3.077 1.00 0.00 H new ATOM 0 HA THR A 69 13.334 0.210 -1.604 1.00 0.00 H new ATOM 0 HB THR A 69 13.563 -0.830 -3.931 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.614 1.100 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 69 11.175 -1.435 -4.010 1.00 0.00 H new ATOM 0 HG22 THR A 69 11.813 -1.470 -2.349 1.00 0.00 H new ATOM 0 HG23 THR A 69 10.806 -0.104 -2.887 1.00 0.00 H new ATOM 808 N ALA A 70 15.082 2.284 -3.407 1.00 0.00 N ATOM 809 CA ALA A 70 16.443 2.752 -3.641 1.00 0.00 C ATOM 810 C ALA A 70 17.119 3.110 -2.319 1.00 0.00 C ATOM 811 O ALA A 70 18.344 3.150 -2.224 1.00 0.00 O ATOM 812 CB ALA A 70 16.437 3.949 -4.581 1.00 0.00 C ATOM 0 H ALA A 70 14.352 2.921 -3.725 1.00 0.00 H new ATOM 0 HA ALA A 70 17.011 1.948 -4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 70 17.460 4.287 -4.746 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.992 3.661 -5.533 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.855 4.757 -4.138 1.00 0.00 H new ATOM 818 N ILE A 71 16.302 3.368 -1.303 1.00 0.00 N ATOM 819 CA ILE A 71 16.801 3.647 0.038 1.00 0.00 C ATOM 820 C ILE A 71 17.048 2.336 0.781 1.00 0.00 C ATOM 821 O ILE A 71 17.883 2.259 1.681 1.00 0.00 O ATOM 822 CB ILE A 71 15.798 4.503 0.848 1.00 0.00 C ATOM 823 CG1 ILE A 71 15.328 5.703 0.021 1.00 0.00 C ATOM 824 CG2 ILE A 71 16.429 4.973 2.155 1.00 0.00 C ATOM 825 CD1 ILE A 71 14.280 6.552 0.711 1.00 0.00 C ATOM 0 H ILE A 71 15.285 3.390 -1.384 1.00 0.00 H new ATOM 0 HA ILE A 71 17.732 4.205 -0.063 1.00 0.00 H new ATOM 0 HB ILE A 71 14.932 3.885 1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 71 16.189 6.328 -0.216 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.925 5.344 -0.926 1.00 0.00 H new ATOM 0 HG21 ILE A 71 15.709 5.573 2.711 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.718 4.108 2.752 1.00 0.00 H new ATOM 0 HG23 ILE A 71 17.312 5.574 1.937 1.00 0.00 H new ATOM 0 HD11 ILE A 71 13.999 7.381 0.062 1.00 0.00 H new ATOM 0 HD12 ILE A 71 13.401 5.943 0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 71 14.685 6.943 1.644 1.00 0.00 H new ATOM 837 N GLY A 72 16.315 1.304 0.384 1.00 0.00 N ATOM 838 CA GLY A 72 16.461 0.017 1.032 1.00 0.00 C ATOM 839 C GLY A 72 15.163 -0.478 1.638 1.00 0.00 C ATOM 840 O GLY A 72 15.109 -1.574 2.194 1.00 0.00 O ATOM 0 H GLY A 72 15.628 1.335 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.821 -0.713 0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.218 0.091 1.813 1.00 0.00 H new ATOM 844 N TYR A 73 14.114 0.329 1.530 1.00 0.00 N ATOM 845 CA TYR A 73 12.819 -0.032 2.077 1.00 0.00 C ATOM 846 C TYR A 73 11.997 -0.826 1.065 1.00 0.00 C ATOM 847 O TYR A 73 11.606 -0.297 0.025 1.00 0.00 O ATOM 848 CB TYR A 73 12.056 1.226 2.489 1.00 0.00 C ATOM 849 CG TYR A 73 12.606 1.905 3.722 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.211 1.501 4.991 1.00 0.00 C ATOM 851 CD2 TYR A 73 13.515 2.949 3.619 1.00 0.00 C ATOM 852 CE1 TYR A 73 12.704 2.121 6.122 1.00 0.00 C ATOM 853 CE2 TYR A 73 14.015 3.573 4.746 1.00 0.00 C ATOM 854 CZ TYR A 73 13.607 3.154 5.995 1.00 0.00 C ATOM 855 OH TYR A 73 14.101 3.773 7.120 1.00 0.00 O ATOM 0 H TYR A 73 14.139 1.238 1.067 1.00 0.00 H new ATOM 0 HA TYR A 73 12.985 -0.660 2.953 1.00 0.00 H new ATOM 0 HB2 TYR A 73 12.070 1.934 1.661 1.00 0.00 H new ATOM 0 HB3 TYR A 73 11.013 0.964 2.666 1.00 0.00 H new ATOM 0 HD1 TYR A 73 11.507 0.689 5.095 1.00 0.00 H new ATOM 0 HD2 TYR A 73 13.837 3.279 2.642 1.00 0.00 H new ATOM 0 HE1 TYR A 73 12.383 1.798 7.101 1.00 0.00 H new ATOM 0 HE2 TYR A 73 14.721 4.384 4.649 1.00 0.00 H new ATOM 0 HH TYR A 73 14.727 4.479 6.856 1.00 0.00 H new ATOM 865 N PRO A 74 11.745 -2.113 1.350 1.00 0.00 N ATOM 866 CA PRO A 74 10.910 -2.971 0.501 1.00 0.00 C ATOM 867 C PRO A 74 9.475 -2.471 0.419 1.00 0.00 C ATOM 868 O PRO A 74 8.850 -2.188 1.443 1.00 0.00 O ATOM 869 CB PRO A 74 10.951 -4.325 1.214 1.00 0.00 C ATOM 870 CG PRO A 74 12.174 -4.271 2.054 1.00 0.00 C ATOM 871 CD PRO A 74 12.267 -2.850 2.511 1.00 0.00 C ATOM 0 HA PRO A 74 11.271 -3.001 -0.527 1.00 0.00 H new ATOM 0 HB2 PRO A 74 10.060 -4.480 1.822 1.00 0.00 H new ATOM 0 HB3 PRO A 74 10.997 -5.147 0.500 1.00 0.00 H new ATOM 0 HG2 PRO A 74 12.102 -4.954 2.900 1.00 0.00 H new ATOM 0 HG3 PRO A 74 13.057 -4.561 1.485 1.00 0.00 H new ATOM 0 HD2 PRO A 74 11.673 -2.671 3.407 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.292 -2.565 2.746 1.00 0.00 H new ATOM 879 N ALA A 75 8.954 -2.374 -0.793 1.00 0.00 N ATOM 880 CA ALA A 75 7.599 -1.886 -0.999 1.00 0.00 C ATOM 881 C ALA A 75 6.925 -2.596 -2.168 1.00 0.00 C ATOM 882 O ALA A 75 7.596 -3.108 -3.064 1.00 0.00 O ATOM 883 CB ALA A 75 7.618 -0.384 -1.232 1.00 0.00 C ATOM 0 H ALA A 75 9.448 -2.626 -1.649 1.00 0.00 H new ATOM 0 HA ALA A 75 7.020 -2.102 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.600 -0.027 -1.385 1.00 0.00 H new ATOM 0 HB2 ALA A 75 8.050 0.113 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 75 8.218 -0.160 -2.114 1.00 0.00 H new ATOM 889 N LYS A 76 5.596 -2.631 -2.143 1.00 0.00 N ATOM 890 CA LYS A 76 4.816 -3.227 -3.224 1.00 0.00 C ATOM 891 C LYS A 76 3.481 -2.524 -3.403 1.00 0.00 C ATOM 892 O LYS A 76 2.763 -2.279 -2.433 1.00 0.00 O ATOM 893 CB LYS A 76 4.555 -4.719 -2.974 1.00 0.00 C ATOM 894 CG LYS A 76 4.542 -5.121 -1.503 1.00 0.00 C ATOM 895 CD LYS A 76 4.339 -6.609 -1.329 1.00 0.00 C ATOM 896 CE LYS A 76 2.898 -7.011 -1.552 1.00 0.00 C ATOM 897 NZ LYS A 76 2.063 -6.832 -0.330 1.00 0.00 N ATOM 0 H LYS A 76 5.034 -2.251 -1.381 1.00 0.00 H new ATOM 0 HA LYS A 76 5.410 -3.110 -4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.597 -4.987 -3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.320 -5.300 -3.490 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.482 -4.826 -1.037 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.747 -4.583 -0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.979 -7.147 -2.029 1.00 0.00 H new ATOM 0 HD3 LYS A 76 4.647 -6.903 -0.325 1.00 0.00 H new ATOM 0 HE2 LYS A 76 2.480 -6.417 -2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.859 -8.054 -1.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.110 -6.519 -0.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.998 -7.735 0.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 2.498 -6.116 0.286 1.00 0.00 H new ATOM 911 N CYS A 77 3.161 -2.184 -4.643 1.00 0.00 N ATOM 912 CA CYS A 77 1.804 -1.796 -4.969 1.00 0.00 C ATOM 913 C CYS A 77 1.232 -2.751 -6.007 1.00 0.00 C ATOM 914 O CYS A 77 1.550 -2.677 -7.196 1.00 0.00 O ATOM 915 CB CYS A 77 1.691 -0.347 -5.460 1.00 0.00 C ATOM 916 SG CYS A 77 2.708 0.081 -6.902 1.00 0.00 S ATOM 0 H CYS A 77 3.814 -2.170 -5.427 1.00 0.00 H new ATOM 0 HA CYS A 77 1.226 -1.854 -4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 77 0.648 -0.146 -5.703 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.961 0.317 -4.639 1.00 0.00 H new ATOM 921 N CYS A 78 0.403 -3.663 -5.549 1.00 0.00 N ATOM 922 CA CYS A 78 -0.233 -4.597 -6.464 1.00 0.00 C ATOM 923 C CYS A 78 -1.710 -4.255 -6.627 1.00 0.00 C ATOM 924 O CYS A 78 -2.268 -3.500 -5.833 1.00 0.00 O ATOM 925 CB CYS A 78 -0.062 -6.022 -5.942 1.00 0.00 C ATOM 926 SG CYS A 78 -0.344 -6.180 -4.149 1.00 0.00 S ATOM 0 H CYS A 78 0.154 -3.781 -4.567 1.00 0.00 H new ATOM 0 HA CYS A 78 0.242 -4.522 -7.442 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -0.754 -6.679 -6.469 1.00 0.00 H new ATOM 0 HB3 CYS A 78 0.945 -6.367 -6.175 1.00 0.00 H new ATOM 931 N CYS A 79 -2.333 -4.793 -7.669 1.00 0.00 N ATOM 932 CA CYS A 79 -3.717 -4.455 -7.957 1.00 0.00 C ATOM 933 C CYS A 79 -4.626 -5.633 -7.646 1.00 0.00 C ATOM 934 O CYS A 79 -4.718 -6.585 -8.420 1.00 0.00 O ATOM 935 CB CYS A 79 -3.863 -4.034 -9.420 1.00 0.00 C ATOM 936 SG CYS A 79 -3.100 -5.180 -10.595 1.00 0.00 S ATOM 0 H CYS A 79 -1.908 -5.455 -8.318 1.00 0.00 H new ATOM 0 HA CYS A 79 -4.013 -3.618 -7.324 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -4.923 -3.940 -9.656 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -3.418 -3.047 -9.550 1.00 0.00 H new ATOM 0 HG CYS A 79 -3.418 -6.400 -10.279 1.00 0.00 H new ATOM 942 N GLU A 80 -5.278 -5.544 -6.500 1.00 0.00 N ATOM 943 CA GLU A 80 -6.151 -6.591 -5.993 1.00 0.00 C ATOM 944 C GLU A 80 -6.669 -6.145 -4.637 1.00 0.00 C ATOM 945 O GLU A 80 -5.956 -5.440 -3.915 1.00 0.00 O ATOM 946 CB GLU A 80 -5.382 -7.914 -5.852 1.00 0.00 C ATOM 947 CG GLU A 80 -6.194 -9.048 -5.248 1.00 0.00 C ATOM 948 CD GLU A 80 -5.326 -10.210 -4.808 1.00 0.00 C ATOM 949 OE1 GLU A 80 -5.006 -11.071 -5.647 1.00 0.00 O ATOM 950 OE2 GLU A 80 -4.958 -10.255 -3.613 1.00 0.00 O ATOM 0 H GLU A 80 -5.216 -4.732 -5.886 1.00 0.00 H new ATOM 0 HA GLU A 80 -6.977 -6.757 -6.685 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -5.027 -8.221 -6.836 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -4.501 -7.744 -5.234 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.756 -8.673 -4.392 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -6.923 -9.399 -5.979 1.00 0.00 H new ATOM 957 N ASP A 81 -7.897 -6.510 -4.293 1.00 0.00 N ATOM 958 CA ASP A 81 -8.405 -6.159 -2.978 1.00 0.00 C ATOM 959 C ASP A 81 -7.537 -6.778 -1.914 1.00 0.00 C ATOM 960 O ASP A 81 -7.105 -7.926 -2.035 1.00 0.00 O ATOM 961 CB ASP A 81 -9.846 -6.618 -2.753 1.00 0.00 C ATOM 962 CG ASP A 81 -10.839 -5.879 -3.624 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.222 -4.746 -3.258 1.00 0.00 O ATOM 964 OD2 ASP A 81 -11.230 -6.427 -4.674 1.00 0.00 O ATOM 0 H ASP A 81 -8.541 -7.033 -4.887 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.386 -5.071 -2.919 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.918 -7.687 -2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.110 -6.473 -1.705 1.00 0.00 H new ATOM 969 N LEU A 82 -7.269 -5.998 -0.884 1.00 0.00 N ATOM 970 CA LEU A 82 -6.561 -6.484 0.290 1.00 0.00 C ATOM 971 C LEU A 82 -5.143 -6.926 -0.079 1.00 0.00 C ATOM 972 O LEU A 82 -4.503 -7.655 0.674 1.00 0.00 O ATOM 973 CB LEU A 82 -7.316 -7.668 0.943 1.00 0.00 C ATOM 974 CG LEU A 82 -8.839 -7.513 1.160 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.252 -6.061 1.341 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.627 -8.189 0.049 1.00 0.00 C ATOM 0 H LEU A 82 -7.533 -5.014 -0.835 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.507 -5.663 1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.153 -8.552 0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.857 -7.866 1.912 1.00 0.00 H new ATOM 0 HG LEU A 82 -9.081 -8.022 2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.330 -6.005 1.490 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.744 -5.644 2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -8.979 -5.492 0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.694 -8.062 0.231 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.366 -7.738 -0.908 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.387 -9.252 0.027 1.00 0.00 H new ATOM 988 N CYS A 83 -4.649 -6.471 -1.230 1.00 0.00 N ATOM 989 CA CYS A 83 -3.356 -6.945 -1.725 1.00 0.00 C ATOM 990 C CYS A 83 -2.204 -6.324 -0.946 1.00 0.00 C ATOM 991 O CYS A 83 -1.112 -6.890 -0.865 1.00 0.00 O ATOM 992 CB CYS A 83 -3.200 -6.642 -3.217 1.00 0.00 C ATOM 993 SG CYS A 83 -1.837 -7.547 -4.022 1.00 0.00 S ATOM 0 H CYS A 83 -5.114 -5.788 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.327 -8.025 -1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.133 -6.885 -3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.036 -5.572 -3.344 1.00 0.00 H new ATOM 998 N ASN A 84 -2.449 -5.168 -0.346 1.00 0.00 N ATOM 999 CA ASN A 84 -1.415 -4.528 0.457 1.00 0.00 C ATOM 1000 C ASN A 84 -1.434 -5.091 1.875 1.00 0.00 C ATOM 1001 O ASN A 84 -1.115 -4.405 2.845 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.576 -3.004 0.462 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.815 -2.515 1.183 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.854 -3.178 1.200 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -2.705 -1.340 1.778 1.00 0.00 N ATOM 0 H ASN A 84 -3.334 -4.663 -0.397 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.445 -4.746 0.010 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.698 -2.558 0.929 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.604 -2.649 -0.568 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.501 -0.945 2.279 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -1.824 -0.828 1.737 1.00 0.00 H new