USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 117 ASN : amide:sc= -2.13! K(o=-3.9!,f=2.3) USER MOD Set 1.2: A 121 SER OG : rot -110:sc= -1.73! USER MOD Set 2.1: A 67 CYS SG : rot 60:sc= 0.102 USER MOD Set 2.2: A 76 CYS SG : rot 160:sc= 1.16 USER MOD Set 2.3: A 112 CYS SG : rot -167:sc= 1.12 USER MOD Set 2.4: A 115 HIS : no HE2:sc= -2.14! C(o=0.24!,f=-4.7!) USER MOD Single : A 65 GLN : amide:sc= -0.677 K(o=-0.68,f=-0.027) USER MOD Single : A 68 CYS SG : rot -76:sc= -0.721 USER MOD Single : A 82 ASN : amide:sc= -1.26! C(o=-1.3!,f=-6.9!) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0.0413 USER MOD Single : A 87 LYS NZ :NH3+ 155:sc= -0.0752 (180deg=-0.454) USER MOD Single : A 90 GLN : amide:sc= -0.843 K(o=-0.84,f=-0.041) USER MOD Single : A 91 LYS NZ :NH3+ 147:sc= -0.353 (180deg=-1.55!) USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -1.14 K(o=-1.1,f=0) USER MOD Single : A 96 LYS NZ :NH3+ 157:sc=-0.00173 (180deg=-0.405) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.302) USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 105 SER OG : rot -41:sc= 0.331 USER MOD Single : A 108 HIS : no HE2:sc= -0.395 K(o=-0.39,f=-4.8!) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 116 LYS NZ :NH3+ 149:sc= -0.686 (180deg=-1.21) USER MOD Single : A 120 GLN : amide:sc= -0.0146 K(o=-0.015,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.433 -5.337 8.053 1.00 0.00 N ATOM 46 CA GLN A 65 -11.319 -5.424 6.605 1.00 0.00 C ATOM 47 C GLN A 65 -9.980 -6.025 6.207 1.00 0.00 C ATOM 48 O GLN A 65 -9.137 -6.305 7.058 1.00 0.00 O ATOM 49 CB GLN A 65 -11.457 -4.034 5.986 1.00 0.00 C ATOM 50 CG GLN A 65 -12.702 -3.287 6.442 1.00 0.00 C ATOM 51 CD GLN A 65 -12.706 -1.824 6.030 1.00 0.00 C ATOM 52 OE1 GLN A 65 -13.733 -1.299 5.602 1.00 0.00 O ATOM 53 NE2 GLN A 65 -11.572 -1.148 6.186 1.00 0.00 N ATOM 0 HA GLN A 65 -12.117 -6.068 6.237 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.576 -3.444 6.238 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.477 -4.129 4.900 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.584 -3.777 6.029 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.780 -3.353 7.527 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -10.742 -1.620 6.544 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -11.532 -0.157 5.948 1.00 0.00 H new ATOM 62 N LEU A 66 -9.785 -6.217 4.910 1.00 0.00 N ATOM 63 CA LEU A 66 -8.540 -6.775 4.415 1.00 0.00 C ATOM 64 C LEU A 66 -7.937 -5.918 3.313 1.00 0.00 C ATOM 65 O LEU A 66 -8.650 -5.312 2.513 1.00 0.00 O ATOM 66 CB LEU A 66 -8.736 -8.204 3.940 1.00 0.00 C ATOM 67 CG LEU A 66 -8.108 -9.227 4.875 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.067 -9.618 5.982 1.00 0.00 C ATOM 69 CD2 LEU A 66 -7.647 -10.437 4.114 1.00 0.00 C ATOM 0 H LEU A 66 -10.470 -5.995 4.187 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.835 -6.783 5.246 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.803 -8.409 3.849 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.304 -8.314 2.945 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.236 -8.765 5.337 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -8.591 -10.350 6.634 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -9.333 -8.734 6.562 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.968 -10.051 5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.202 -11.153 4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.498 -10.897 3.612 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -6.906 -10.140 3.372 1.00 0.00 H new ATOM 81 N CYS A 67 -6.611 -5.872 3.296 1.00 0.00 N ATOM 82 CA CYS A 67 -5.865 -5.095 2.315 1.00 0.00 C ATOM 83 C CYS A 67 -6.405 -5.310 0.901 1.00 0.00 C ATOM 84 O CYS A 67 -6.731 -6.433 0.517 1.00 0.00 O ATOM 85 CB CYS A 67 -4.388 -5.484 2.385 1.00 0.00 C ATOM 86 SG CYS A 67 -3.315 -4.549 1.274 1.00 0.00 S ATOM 0 H CYS A 67 -6.023 -6.372 3.962 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.980 -4.037 2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.037 -5.348 3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.293 -6.545 2.154 1.00 0.00 H new ATOM 0 HG CYS A 67 -3.388 -3.284 1.563 1.00 0.00 H new ATOM 91 N CYS A 68 -6.494 -4.224 0.131 1.00 0.00 N ATOM 92 CA CYS A 68 -6.995 -4.292 -1.241 1.00 0.00 C ATOM 93 C CYS A 68 -5.850 -4.305 -2.251 1.00 0.00 C ATOM 94 O CYS A 68 -6.020 -3.901 -3.401 1.00 0.00 O ATOM 95 CB CYS A 68 -7.930 -3.116 -1.536 1.00 0.00 C ATOM 96 SG CYS A 68 -7.205 -1.493 -1.212 1.00 0.00 S ATOM 0 H CYS A 68 -6.226 -3.288 0.435 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.552 -5.224 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.235 -3.163 -2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.833 -3.225 -0.935 1.00 0.00 H new ATOM 0 HG CYS A 68 -7.181 -1.276 0.070 1.00 0.00 H new ATOM 102 N LEU A 69 -4.688 -4.769 -1.812 1.00 0.00 N ATOM 103 CA LEU A 69 -3.521 -4.857 -2.679 1.00 0.00 C ATOM 104 C LEU A 69 -3.190 -6.319 -2.946 1.00 0.00 C ATOM 105 O LEU A 69 -3.418 -7.177 -2.094 1.00 0.00 O ATOM 106 CB LEU A 69 -2.316 -4.155 -2.047 1.00 0.00 C ATOM 107 CG LEU A 69 -2.513 -2.671 -1.743 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.245 -2.076 -1.149 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.918 -1.915 -3.000 1.00 0.00 C ATOM 0 H LEU A 69 -4.528 -5.091 -0.858 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.751 -4.358 -3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.062 -4.669 -1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.462 -4.262 -2.715 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.315 -2.575 -1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.403 -1.018 -0.939 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.997 -2.597 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.425 -2.186 -1.858 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.053 -0.860 -2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.138 -2.020 -3.755 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.853 -2.323 -3.385 1.00 0.00 H new ATOM 121 N ARG A 70 -2.658 -6.599 -4.127 1.00 0.00 N ATOM 122 CA ARG A 70 -2.311 -7.965 -4.493 1.00 0.00 C ATOM 123 C ARG A 70 -0.807 -8.130 -4.652 1.00 0.00 C ATOM 124 O ARG A 70 -0.220 -7.633 -5.613 1.00 0.00 O ATOM 125 CB ARG A 70 -3.005 -8.357 -5.797 1.00 0.00 C ATOM 126 CG ARG A 70 -4.501 -8.096 -5.796 1.00 0.00 C ATOM 127 CD ARG A 70 -5.118 -8.436 -7.140 1.00 0.00 C ATOM 128 NE ARG A 70 -5.175 -9.878 -7.367 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.107 -10.450 -8.568 1.00 0.00 C ATOM 130 NH1 ARG A 70 -4.978 -9.713 -9.664 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.168 -11.771 -8.673 1.00 0.00 N ATOM 0 H ARG A 70 -2.458 -5.903 -4.845 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.648 -8.618 -3.688 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.550 -7.806 -6.620 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.830 -9.416 -5.987 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.976 -8.689 -5.014 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.690 -7.049 -5.561 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -6.124 -8.021 -7.192 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.538 -7.967 -7.934 1.00 0.00 H new ATOM 0 HE ARG A 70 -5.273 -10.486 -6.554 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -4.930 -8.697 -9.592 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -4.927 -10.163 -10.578 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -5.267 -12.345 -7.836 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.116 -12.213 -9.591 1.00 0.00 H new ATOM 145 N GLU A 71 -0.185 -8.826 -3.709 1.00 0.00 N ATOM 146 CA GLU A 71 1.248 -9.065 -3.774 1.00 0.00 C ATOM 147 C GLU A 71 1.518 -10.390 -4.475 1.00 0.00 C ATOM 148 O GLU A 71 1.066 -11.444 -4.027 1.00 0.00 O ATOM 149 CB GLU A 71 1.866 -9.068 -2.375 1.00 0.00 C ATOM 150 CG GLU A 71 3.385 -9.030 -2.392 1.00 0.00 C ATOM 151 CD GLU A 71 3.987 -8.997 -1.002 1.00 0.00 C ATOM 152 OE1 GLU A 71 3.918 -7.934 -0.350 1.00 0.00 O ATOM 153 OE2 GLU A 71 4.531 -10.034 -0.566 1.00 0.00 O ATOM 0 H GLU A 71 -0.648 -9.232 -2.896 1.00 0.00 H new ATOM 0 HA GLU A 71 1.709 -8.258 -4.343 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.494 -8.208 -1.818 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.537 -9.960 -1.841 1.00 0.00 H new ATOM 0 HG2 GLU A 71 3.760 -9.904 -2.925 1.00 0.00 H new ATOM 0 HG3 GLU A 71 3.716 -8.152 -2.947 1.00 0.00 H new ATOM 160 N ASP A 72 2.249 -10.328 -5.583 1.00 0.00 N ATOM 161 CA ASP A 72 2.563 -11.520 -6.360 1.00 0.00 C ATOM 162 C ASP A 72 1.287 -12.254 -6.759 1.00 0.00 C ATOM 163 O ASP A 72 1.299 -13.462 -6.994 1.00 0.00 O ATOM 164 CB ASP A 72 3.489 -12.450 -5.574 1.00 0.00 C ATOM 165 CG ASP A 72 4.936 -11.997 -5.626 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.259 -10.970 -4.994 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.745 -12.667 -6.304 1.00 0.00 O ATOM 0 H ASP A 72 2.635 -9.464 -5.963 1.00 0.00 H new ATOM 0 HA ASP A 72 3.079 -11.207 -7.267 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.161 -12.494 -4.535 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.412 -13.461 -5.975 1.00 0.00 H new ATOM 172 N GLY A 73 0.185 -11.509 -6.837 1.00 0.00 N ATOM 173 CA GLY A 73 -1.087 -12.095 -7.221 1.00 0.00 C ATOM 174 C GLY A 73 -1.948 -12.488 -6.035 1.00 0.00 C ATOM 175 O GLY A 73 -3.153 -12.696 -6.184 1.00 0.00 O ATOM 0 H GLY A 73 0.152 -10.509 -6.640 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.635 -11.384 -7.839 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.903 -12.976 -7.835 1.00 0.00 H new ATOM 179 N GLU A 74 -1.343 -12.584 -4.855 1.00 0.00 N ATOM 180 CA GLU A 74 -2.082 -12.965 -3.654 1.00 0.00 C ATOM 181 C GLU A 74 -2.684 -11.747 -2.958 1.00 0.00 C ATOM 182 O GLU A 74 -2.057 -10.690 -2.872 1.00 0.00 O ATOM 183 CB GLU A 74 -1.182 -13.742 -2.694 1.00 0.00 C ATOM 184 CG GLU A 74 -1.030 -15.206 -3.073 1.00 0.00 C ATOM 185 CD GLU A 74 -2.369 -15.885 -3.298 1.00 0.00 C ATOM 186 OE1 GLU A 74 -3.083 -16.134 -2.305 1.00 0.00 O ATOM 187 OE2 GLU A 74 -2.704 -16.160 -4.470 1.00 0.00 O ATOM 0 H GLU A 74 -0.350 -12.405 -4.704 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.904 -13.611 -3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -0.197 -13.275 -2.670 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -1.592 -13.674 -1.686 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -0.429 -15.284 -3.979 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -0.488 -15.729 -2.285 1.00 0.00 H new ATOM 194 N ARG A 75 -3.905 -11.915 -2.453 1.00 0.00 N ATOM 195 CA ARG A 75 -4.624 -10.834 -1.782 1.00 0.00 C ATOM 196 C ARG A 75 -4.041 -10.529 -0.402 1.00 0.00 C ATOM 197 O ARG A 75 -4.734 -10.635 0.606 1.00 0.00 O ATOM 198 CB ARG A 75 -6.102 -11.210 -1.642 1.00 0.00 C ATOM 199 CG ARG A 75 -7.061 -10.074 -1.954 1.00 0.00 C ATOM 200 CD ARG A 75 -7.086 -9.767 -3.441 1.00 0.00 C ATOM 201 NE ARG A 75 -7.070 -10.985 -4.251 1.00 0.00 N ATOM 202 CZ ARG A 75 -8.160 -11.659 -4.613 1.00 0.00 C ATOM 203 NH1 ARG A 75 -9.364 -11.244 -4.241 1.00 0.00 N ATOM 204 NH2 ARG A 75 -8.044 -12.757 -5.349 1.00 0.00 N ATOM 0 H ARG A 75 -4.419 -12.795 -2.496 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.519 -9.937 -2.393 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.318 -12.047 -2.306 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.283 -11.556 -0.624 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -8.064 -10.339 -1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.765 -9.183 -1.401 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.978 -9.186 -3.677 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -6.226 -9.149 -3.698 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.165 -11.341 -4.559 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.460 -10.402 -3.673 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.193 -11.767 -4.523 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.121 -13.083 -5.636 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -8.878 -13.275 -5.627 1.00 0.00 H new ATOM 218 N CYS A 76 -2.774 -10.123 -0.380 1.00 0.00 N ATOM 219 CA CYS A 76 -2.072 -9.766 0.856 1.00 0.00 C ATOM 220 C CYS A 76 -2.303 -10.777 1.993 1.00 0.00 C ATOM 221 O CYS A 76 -1.469 -11.655 2.222 1.00 0.00 O ATOM 222 CB CYS A 76 -2.470 -8.348 1.286 1.00 0.00 C ATOM 223 SG CYS A 76 -1.282 -7.542 2.381 1.00 0.00 S ATOM 0 H CYS A 76 -2.201 -10.031 -1.219 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.003 -9.794 0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.600 -7.734 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.437 -8.391 1.787 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.464 -6.255 2.347 1.00 0.00 H new ATOM 228 N GLY A 77 -3.422 -10.661 2.706 1.00 0.00 N ATOM 229 CA GLY A 77 -3.697 -11.571 3.804 1.00 0.00 C ATOM 230 C GLY A 77 -3.713 -10.861 5.144 1.00 0.00 C ATOM 231 O GLY A 77 -4.328 -11.334 6.100 1.00 0.00 O ATOM 0 H GLY A 77 -4.140 -9.955 2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -4.659 -12.056 3.640 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -2.942 -12.357 3.820 1.00 0.00 H new ATOM 235 N ARG A 78 -3.024 -9.725 5.215 1.00 0.00 N ATOM 236 CA ARG A 78 -2.972 -8.941 6.441 1.00 0.00 C ATOM 237 C ARG A 78 -4.125 -7.947 6.466 1.00 0.00 C ATOM 238 O ARG A 78 -4.467 -7.355 5.441 1.00 0.00 O ATOM 239 CB ARG A 78 -1.637 -8.204 6.554 1.00 0.00 C ATOM 240 CG ARG A 78 -1.146 -8.058 7.985 1.00 0.00 C ATOM 241 CD ARG A 78 0.018 -7.087 8.084 1.00 0.00 C ATOM 242 NE ARG A 78 0.657 -7.136 9.399 1.00 0.00 N ATOM 243 CZ ARG A 78 1.258 -6.098 9.979 1.00 0.00 C ATOM 244 NH1 ARG A 78 1.318 -4.921 9.368 1.00 0.00 N ATOM 245 NH2 ARG A 78 1.807 -6.240 11.177 1.00 0.00 N ATOM 0 H ARG A 78 -2.495 -9.329 4.438 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.063 -9.616 7.292 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -0.885 -8.738 5.973 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.739 -7.214 6.110 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -1.964 -7.711 8.617 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -0.840 -9.032 8.366 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.753 -7.321 7.314 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.336 -6.075 7.889 1.00 0.00 H new ATOM 0 HE ARG A 78 0.641 -8.022 9.904 1.00 0.00 H new ATOM 0 HH11 ARG A 78 0.901 -4.804 8.444 1.00 0.00 H new ATOM 0 HH12 ARG A 78 1.781 -4.134 9.822 1.00 0.00 H new ATOM 0 HH21 ARG A 78 1.769 -7.142 11.652 1.00 0.00 H new ATOM 0 HH22 ARG A 78 2.268 -5.447 11.624 1.00 0.00 H new ATOM 259 N ALA A 79 -4.724 -7.763 7.631 1.00 0.00 N ATOM 260 CA ALA A 79 -5.854 -6.855 7.760 1.00 0.00 C ATOM 261 C ALA A 79 -5.466 -5.415 7.418 1.00 0.00 C ATOM 262 O ALA A 79 -4.313 -5.012 7.582 1.00 0.00 O ATOM 263 CB ALA A 79 -6.432 -6.941 9.161 1.00 0.00 C ATOM 0 H ALA A 79 -4.449 -8.227 8.497 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.616 -7.161 7.043 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.277 -6.258 9.248 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.767 -7.960 9.354 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.667 -6.667 9.888 1.00 0.00 H new ATOM 269 N ALA A 80 -6.445 -4.646 6.942 1.00 0.00 N ATOM 270 CA ALA A 80 -6.223 -3.251 6.567 1.00 0.00 C ATOM 271 C ALA A 80 -5.754 -2.423 7.758 1.00 0.00 C ATOM 272 O ALA A 80 -5.907 -2.833 8.908 1.00 0.00 O ATOM 273 CB ALA A 80 -7.494 -2.658 5.976 1.00 0.00 C ATOM 0 H ALA A 80 -7.403 -4.968 6.807 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.435 -3.226 5.814 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.317 -1.618 5.700 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.782 -3.224 5.090 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.295 -2.706 6.714 1.00 0.00 H new ATOM 279 N GLY A 81 -5.193 -1.247 7.476 1.00 0.00 N ATOM 280 CA GLY A 81 -4.695 -0.394 8.540 1.00 0.00 C ATOM 281 C GLY A 81 -5.280 1.007 8.529 1.00 0.00 C ATOM 282 O GLY A 81 -6.440 1.209 8.168 1.00 0.00 O ATOM 0 H GLY A 81 -5.076 -0.873 6.534 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -4.914 -0.861 9.500 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.610 -0.325 8.460 1.00 0.00 H new ATOM 286 N ASN A 82 -4.456 1.977 8.918 1.00 0.00 N ATOM 287 CA ASN A 82 -4.876 3.374 8.996 1.00 0.00 C ATOM 288 C ASN A 82 -4.528 4.154 7.728 1.00 0.00 C ATOM 289 O ASN A 82 -5.020 5.263 7.522 1.00 0.00 O ATOM 290 CB ASN A 82 -4.202 4.046 10.196 1.00 0.00 C ATOM 291 CG ASN A 82 -4.269 3.206 11.460 1.00 0.00 C ATOM 292 OD1 ASN A 82 -4.540 2.007 11.415 1.00 0.00 O ATOM 293 ND2 ASN A 82 -4.005 3.835 12.599 1.00 0.00 N ATOM 0 H ASN A 82 -3.485 1.819 9.186 1.00 0.00 H new ATOM 0 HA ASN A 82 -5.960 3.382 9.109 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -3.158 4.247 9.954 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -4.677 5.009 10.381 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -4.022 3.322 13.481 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -3.785 4.831 12.592 1.00 0.00 H new ATOM 300 N ALA A 83 -3.675 3.582 6.885 1.00 0.00 N ATOM 301 CA ALA A 83 -3.264 4.250 5.656 1.00 0.00 C ATOM 302 C ALA A 83 -4.296 4.089 4.547 1.00 0.00 C ATOM 303 O ALA A 83 -5.182 3.238 4.619 1.00 0.00 O ATOM 304 CB ALA A 83 -1.915 3.720 5.196 1.00 0.00 C ATOM 0 H ALA A 83 -3.257 2.663 7.029 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.180 5.314 5.875 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.619 4.227 4.277 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.169 3.905 5.969 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -1.989 2.648 5.012 1.00 0.00 H new ATOM 310 N SER A 84 -4.167 4.922 3.520 1.00 0.00 N ATOM 311 CA SER A 84 -5.070 4.887 2.380 1.00 0.00 C ATOM 312 C SER A 84 -4.276 4.858 1.081 1.00 0.00 C ATOM 313 O SER A 84 -3.074 5.126 1.073 1.00 0.00 O ATOM 314 CB SER A 84 -5.990 6.110 2.389 1.00 0.00 C ATOM 315 OG SER A 84 -6.075 6.678 3.684 1.00 0.00 O ATOM 0 H SER A 84 -3.439 5.634 3.456 1.00 0.00 H new ATOM 0 HA SER A 84 -5.677 3.985 2.451 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.616 6.855 1.686 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.985 5.822 2.049 1.00 0.00 H new ATOM 0 HG SER A 84 -6.667 7.458 3.661 1.00 0.00 H new ATOM 321 N PHE A 85 -4.946 4.526 -0.013 1.00 0.00 N ATOM 322 CA PHE A 85 -4.297 4.483 -1.317 1.00 0.00 C ATOM 323 C PHE A 85 -4.532 5.797 -2.050 1.00 0.00 C ATOM 324 O PHE A 85 -5.640 6.334 -2.033 1.00 0.00 O ATOM 325 CB PHE A 85 -4.833 3.313 -2.138 1.00 0.00 C ATOM 326 CG PHE A 85 -4.076 3.062 -3.412 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.838 2.437 -3.388 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.612 3.431 -4.634 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.151 2.188 -4.561 1.00 0.00 C ATOM 330 CE2 PHE A 85 -3.934 3.179 -5.808 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.702 2.558 -5.772 1.00 0.00 C ATOM 0 H PHE A 85 -5.937 4.283 -0.025 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.225 4.341 -1.177 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.805 2.411 -1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.879 3.501 -2.380 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.406 2.142 -2.443 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.573 3.922 -4.668 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.185 1.705 -4.531 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.367 3.467 -6.755 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.169 2.361 -6.691 1.00 0.00 H new ATOM 341 N SER A 86 -3.490 6.317 -2.684 1.00 0.00 N ATOM 342 CA SER A 86 -3.598 7.579 -3.404 1.00 0.00 C ATOM 343 C SER A 86 -2.724 7.577 -4.654 1.00 0.00 C ATOM 344 O SER A 86 -2.330 6.522 -5.148 1.00 0.00 O ATOM 345 CB SER A 86 -3.193 8.733 -2.483 1.00 0.00 C ATOM 346 OG SER A 86 -3.897 9.919 -2.806 1.00 0.00 O ATOM 0 H SER A 86 -2.565 5.888 -2.715 1.00 0.00 H new ATOM 0 HA SER A 86 -4.634 7.708 -3.718 1.00 0.00 H new ATOM 0 HB2 SER A 86 -3.391 8.461 -1.446 1.00 0.00 H new ATOM 0 HB3 SER A 86 -2.121 8.909 -2.567 1.00 0.00 H new ATOM 0 HG SER A 86 -3.620 10.639 -2.201 1.00 0.00 H new ATOM 352 N LYS A 87 -2.461 8.769 -5.181 1.00 0.00 N ATOM 353 CA LYS A 87 -1.625 8.926 -6.369 1.00 0.00 C ATOM 354 C LYS A 87 -0.140 8.805 -6.017 1.00 0.00 C ATOM 355 O LYS A 87 0.634 8.183 -6.744 1.00 0.00 O ATOM 356 CB LYS A 87 -1.912 10.273 -7.030 1.00 0.00 C ATOM 357 CG LYS A 87 -1.688 10.281 -8.533 1.00 0.00 C ATOM 358 CD LYS A 87 -0.218 10.434 -8.879 1.00 0.00 C ATOM 359 CE LYS A 87 -0.032 11.175 -10.192 1.00 0.00 C ATOM 360 NZ LYS A 87 -0.473 12.595 -10.095 1.00 0.00 N ATOM 0 H LYS A 87 -2.817 9.646 -4.802 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.866 8.127 -7.070 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -2.945 10.555 -6.825 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.278 11.033 -6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -2.069 9.355 -8.963 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -2.255 11.097 -8.981 1.00 0.00 H new ATOM 0 HD2 LYS A 87 0.291 10.973 -8.080 1.00 0.00 H new ATOM 0 HD3 LYS A 87 0.246 9.450 -8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 87 1.018 11.140 -10.483 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -0.598 10.672 -10.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 0.029 13.164 -10.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -1.497 12.653 -10.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -0.259 12.961 -9.145 1.00 0.00 H new ATOM 374 N ARG A 88 0.249 9.422 -4.902 1.00 0.00 N ATOM 375 CA ARG A 88 1.636 9.385 -4.435 1.00 0.00 C ATOM 376 C ARG A 88 2.130 7.948 -4.349 1.00 0.00 C ATOM 377 O ARG A 88 3.220 7.627 -4.822 1.00 0.00 O ATOM 378 CB ARG A 88 1.735 10.068 -3.063 1.00 0.00 C ATOM 379 CG ARG A 88 3.046 9.828 -2.326 1.00 0.00 C ATOM 380 CD ARG A 88 2.806 9.241 -0.941 1.00 0.00 C ATOM 381 NE ARG A 88 2.119 10.188 -0.054 1.00 0.00 N ATOM 382 CZ ARG A 88 0.936 9.974 0.537 1.00 0.00 C ATOM 383 NH1 ARG A 88 0.249 8.852 0.337 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.430 10.904 1.336 1.00 0.00 N ATOM 0 H ARG A 88 -0.380 9.956 -4.302 1.00 0.00 H new ATOM 0 HA ARG A 88 2.266 9.920 -5.146 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.600 11.141 -3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 88 0.913 9.718 -2.438 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.673 9.151 -2.906 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.591 10.767 -2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.212 8.332 -1.031 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.760 8.956 -0.498 1.00 0.00 H new ATOM 0 HE ARG A 88 2.579 11.080 0.127 1.00 0.00 H new ATOM 0 HH11 ARG A 88 0.621 8.129 -0.279 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -0.650 8.715 0.800 1.00 0.00 H new ATOM 0 HH21 ARG A 88 0.941 11.772 1.496 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -0.470 10.751 1.791 1.00 0.00 H new ATOM 398 N ILE A 89 1.328 7.087 -3.739 1.00 0.00 N ATOM 399 CA ILE A 89 1.686 5.686 -3.609 1.00 0.00 C ATOM 400 C ILE A 89 1.772 5.041 -4.988 1.00 0.00 C ATOM 401 O ILE A 89 2.621 4.188 -5.235 1.00 0.00 O ATOM 402 CB ILE A 89 0.675 4.930 -2.725 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.662 5.539 -1.321 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.015 3.449 -2.664 1.00 0.00 C ATOM 405 CD1 ILE A 89 -0.177 4.763 -0.330 1.00 0.00 C ATOM 0 H ILE A 89 0.428 7.335 -3.328 1.00 0.00 H new ATOM 0 HA ILE A 89 2.661 5.627 -3.125 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.318 5.027 -3.163 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.685 5.597 -0.950 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.286 6.560 -1.381 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.289 2.935 -2.035 1.00 0.00 H new ATOM 0 HG22 ILE A 89 0.987 3.028 -3.669 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.013 3.322 -2.244 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -0.138 5.254 0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.210 4.726 -0.677 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.212 3.749 -0.240 1.00 0.00 H new ATOM 417 N GLN A 90 0.888 5.465 -5.886 1.00 0.00 N ATOM 418 CA GLN A 90 0.882 4.959 -7.254 1.00 0.00 C ATOM 419 C GLN A 90 2.224 5.258 -7.902 1.00 0.00 C ATOM 420 O GLN A 90 2.862 4.389 -8.498 1.00 0.00 O ATOM 421 CB GLN A 90 -0.229 5.641 -8.053 1.00 0.00 C ATOM 422 CG GLN A 90 -0.550 4.963 -9.376 1.00 0.00 C ATOM 423 CD GLN A 90 -1.031 5.936 -10.446 1.00 0.00 C ATOM 424 OE1 GLN A 90 -0.898 5.669 -11.639 1.00 0.00 O ATOM 425 NE2 GLN A 90 -1.591 7.072 -10.032 1.00 0.00 N ATOM 0 H GLN A 90 0.166 6.158 -5.690 1.00 0.00 H new ATOM 0 HA GLN A 90 0.708 3.883 -7.242 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -1.133 5.672 -7.444 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.060 6.674 -8.247 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.339 4.446 -9.737 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -1.316 4.205 -9.212 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -1.685 7.260 -9.034 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -1.926 7.753 -10.713 1.00 0.00 H new ATOM 434 N LYS A 91 2.632 6.511 -7.765 1.00 0.00 N ATOM 435 CA LYS A 91 3.891 6.993 -8.299 1.00 0.00 C ATOM 436 C LYS A 91 5.065 6.273 -7.632 1.00 0.00 C ATOM 437 O LYS A 91 5.936 5.724 -8.308 1.00 0.00 O ATOM 438 CB LYS A 91 3.965 8.505 -8.069 1.00 0.00 C ATOM 439 CG LYS A 91 3.783 9.339 -9.333 1.00 0.00 C ATOM 440 CD LYS A 91 4.950 9.195 -10.301 1.00 0.00 C ATOM 441 CE LYS A 91 4.604 8.297 -11.481 1.00 0.00 C ATOM 442 NZ LYS A 91 3.312 8.676 -12.119 1.00 0.00 N ATOM 0 H LYS A 91 2.092 7.225 -7.276 1.00 0.00 H new ATOM 0 HA LYS A 91 3.950 6.786 -9.368 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.200 8.789 -7.346 1.00 0.00 H new ATOM 0 HB3 LYS A 91 4.930 8.747 -7.623 1.00 0.00 H new ATOM 0 HG2 LYS A 91 2.862 9.039 -9.833 1.00 0.00 H new ATOM 0 HG3 LYS A 91 3.670 10.388 -9.059 1.00 0.00 H new ATOM 0 HD2 LYS A 91 5.241 10.179 -10.668 1.00 0.00 H new ATOM 0 HD3 LYS A 91 5.811 8.784 -9.773 1.00 0.00 H new ATOM 0 HE2 LYS A 91 5.402 8.350 -12.222 1.00 0.00 H new ATOM 0 HE3 LYS A 91 4.551 7.262 -11.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 3.360 8.486 -13.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 2.541 8.118 -11.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 3.132 9.688 -11.963 1.00 0.00 H new ATOM 456 N SER A 92 5.072 6.265 -6.298 1.00 0.00 N ATOM 457 CA SER A 92 6.131 5.599 -5.543 1.00 0.00 C ATOM 458 C SER A 92 6.346 4.179 -6.056 1.00 0.00 C ATOM 459 O SER A 92 7.477 3.760 -6.302 1.00 0.00 O ATOM 460 CB SER A 92 5.788 5.565 -4.051 1.00 0.00 C ATOM 461 OG SER A 92 6.406 6.635 -3.359 1.00 0.00 O ATOM 0 H SER A 92 4.359 6.711 -5.721 1.00 0.00 H new ATOM 0 HA SER A 92 7.052 6.166 -5.681 1.00 0.00 H new ATOM 0 HB2 SER A 92 4.707 5.621 -3.922 1.00 0.00 H new ATOM 0 HB3 SER A 92 6.111 4.616 -3.622 1.00 0.00 H new ATOM 0 HG SER A 92 6.169 6.590 -2.409 1.00 0.00 H new ATOM 467 N ILE A 93 5.250 3.443 -6.212 1.00 0.00 N ATOM 468 CA ILE A 93 5.315 2.076 -6.711 1.00 0.00 C ATOM 469 C ILE A 93 5.916 2.048 -8.113 1.00 0.00 C ATOM 470 O ILE A 93 6.863 1.310 -8.380 1.00 0.00 O ATOM 471 CB ILE A 93 3.914 1.421 -6.743 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.328 1.342 -5.333 1.00 0.00 C ATOM 473 CG2 ILE A 93 3.981 0.030 -7.360 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.834 1.091 -5.314 1.00 0.00 C ATOM 0 H ILE A 93 4.308 3.771 -6.000 1.00 0.00 H new ATOM 0 HA ILE A 93 5.950 1.509 -6.030 1.00 0.00 H new ATOM 0 HB ILE A 93 3.264 2.042 -7.360 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.830 0.545 -4.784 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.539 2.273 -4.807 1.00 0.00 H new ATOM 0 HG21 ILE A 93 2.984 -0.411 -7.372 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.358 0.102 -8.380 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.649 -0.598 -6.770 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.486 1.047 -4.282 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.322 1.900 -5.835 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.618 0.145 -5.811 1.00 0.00 H new ATOM 486 N SER A 94 5.359 2.866 -9.003 1.00 0.00 N ATOM 487 CA SER A 94 5.833 2.937 -10.381 1.00 0.00 C ATOM 488 C SER A 94 7.346 3.116 -10.438 1.00 0.00 C ATOM 489 O SER A 94 8.003 2.609 -11.346 1.00 0.00 O ATOM 490 CB SER A 94 5.143 4.081 -11.126 1.00 0.00 C ATOM 491 OG SER A 94 3.846 3.704 -11.549 1.00 0.00 O ATOM 0 H SER A 94 4.579 3.489 -8.794 1.00 0.00 H new ATOM 0 HA SER A 94 5.583 1.994 -10.866 1.00 0.00 H new ATOM 0 HB2 SER A 94 5.078 4.955 -10.477 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.741 4.370 -11.990 1.00 0.00 H new ATOM 0 HG SER A 94 3.425 4.453 -12.021 1.00 0.00 H new ATOM 497 N GLN A 95 7.895 3.844 -9.472 1.00 0.00 N ATOM 498 CA GLN A 95 9.333 4.072 -9.428 1.00 0.00 C ATOM 499 C GLN A 95 10.037 2.871 -8.809 1.00 0.00 C ATOM 500 O GLN A 95 11.112 2.469 -9.252 1.00 0.00 O ATOM 501 CB GLN A 95 9.656 5.346 -8.645 1.00 0.00 C ATOM 502 CG GLN A 95 10.753 6.183 -9.285 1.00 0.00 C ATOM 503 CD GLN A 95 10.240 7.137 -10.356 1.00 0.00 C ATOM 504 OE1 GLN A 95 10.848 8.178 -10.608 1.00 0.00 O ATOM 505 NE2 GLN A 95 9.122 6.800 -10.996 1.00 0.00 N ATOM 0 H GLN A 95 7.371 4.283 -8.715 1.00 0.00 H new ATOM 0 HA GLN A 95 9.694 4.201 -10.448 1.00 0.00 H new ATOM 0 HB2 GLN A 95 8.752 5.949 -8.557 1.00 0.00 H new ATOM 0 HB3 GLN A 95 9.958 5.076 -7.633 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.260 6.758 -8.510 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.496 5.519 -9.727 1.00 0.00 H new ATOM 0 HE21 GLN A 95 8.643 5.930 -10.763 1.00 0.00 H new ATOM 0 HE22 GLN A 95 8.744 7.412 -11.720 1.00 0.00 H new ATOM 514 N LYS A 96 9.417 2.302 -7.781 1.00 0.00 N ATOM 515 CA LYS A 96 9.968 1.131 -7.114 1.00 0.00 C ATOM 516 C LYS A 96 9.975 -0.060 -8.056 1.00 0.00 C ATOM 517 O LYS A 96 10.905 -0.865 -8.054 1.00 0.00 O ATOM 518 CB LYS A 96 9.134 0.773 -5.886 1.00 0.00 C ATOM 519 CG LYS A 96 9.265 1.751 -4.740 1.00 0.00 C ATOM 520 CD LYS A 96 8.312 1.398 -3.614 1.00 0.00 C ATOM 521 CE LYS A 96 8.679 2.125 -2.338 1.00 0.00 C ATOM 522 NZ LYS A 96 9.119 3.518 -2.606 1.00 0.00 N ATOM 0 H LYS A 96 8.534 2.633 -7.393 1.00 0.00 H new ATOM 0 HA LYS A 96 10.987 1.369 -6.810 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.086 0.712 -6.178 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.427 -0.218 -5.538 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.290 1.747 -4.369 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.058 2.761 -5.093 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.293 1.656 -3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 96 8.332 0.322 -3.441 1.00 0.00 H new ATOM 0 HE2 LYS A 96 7.820 2.137 -1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 96 9.475 1.584 -1.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 8.989 4.094 -1.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 10.124 3.519 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 8.553 3.918 -3.381 1.00 0.00 H new ATOM 536 N LYS A 97 8.925 -0.158 -8.865 1.00 0.00 N ATOM 537 CA LYS A 97 8.778 -1.266 -9.795 1.00 0.00 C ATOM 538 C LYS A 97 8.596 -2.562 -9.016 1.00 0.00 C ATOM 539 O LYS A 97 9.519 -3.369 -8.902 1.00 0.00 O ATOM 540 CB LYS A 97 9.991 -1.364 -10.724 1.00 0.00 C ATOM 541 CG LYS A 97 9.792 -0.676 -12.065 1.00 0.00 C ATOM 542 CD LYS A 97 9.083 -1.580 -13.062 1.00 0.00 C ATOM 543 CE LYS A 97 9.867 -1.701 -14.360 1.00 0.00 C ATOM 544 NZ LYS A 97 10.621 -2.983 -14.441 1.00 0.00 N ATOM 0 H LYS A 97 8.163 0.520 -8.893 1.00 0.00 H new ATOM 0 HA LYS A 97 7.898 -1.092 -10.414 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.855 -0.925 -10.226 1.00 0.00 H new ATOM 0 HB3 LYS A 97 10.222 -2.415 -10.896 1.00 0.00 H new ATOM 0 HG2 LYS A 97 9.211 0.236 -11.924 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.760 -0.378 -12.468 1.00 0.00 H new ATOM 0 HD2 LYS A 97 8.946 -2.569 -12.625 1.00 0.00 H new ATOM 0 HD3 LYS A 97 8.089 -1.184 -13.271 1.00 0.00 H new ATOM 0 HE2 LYS A 97 9.182 -1.630 -15.205 1.00 0.00 H new ATOM 0 HE3 LYS A 97 10.563 -0.866 -14.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 11.141 -3.024 -15.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 11.294 -3.041 -13.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 9.956 -3.781 -14.389 1.00 0.00 H new ATOM 558 N VAL A 98 7.401 -2.738 -8.464 1.00 0.00 N ATOM 559 CA VAL A 98 7.082 -3.922 -7.678 1.00 0.00 C ATOM 560 C VAL A 98 5.773 -4.553 -8.141 1.00 0.00 C ATOM 561 O VAL A 98 4.955 -3.900 -8.789 1.00 0.00 O ATOM 562 CB VAL A 98 6.979 -3.580 -6.179 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.357 -3.313 -5.597 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.067 -2.380 -5.970 1.00 0.00 C ATOM 0 H VAL A 98 6.634 -2.071 -8.548 1.00 0.00 H new ATOM 0 HA VAL A 98 7.893 -4.635 -7.827 1.00 0.00 H new ATOM 0 HB VAL A 98 6.548 -4.435 -5.658 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.264 -3.073 -4.538 1.00 0.00 H new ATOM 0 HG12 VAL A 98 8.980 -4.200 -5.715 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.817 -2.474 -6.120 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.005 -2.151 -4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.470 -1.519 -6.503 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.072 -2.609 -6.351 1.00 0.00 H new ATOM 574 N LYS A 99 5.578 -5.824 -7.803 1.00 0.00 N ATOM 575 CA LYS A 99 4.368 -6.538 -8.196 1.00 0.00 C ATOM 576 C LYS A 99 3.202 -6.209 -7.271 1.00 0.00 C ATOM 577 O LYS A 99 2.655 -7.088 -6.606 1.00 0.00 O ATOM 578 CB LYS A 99 4.608 -8.049 -8.206 1.00 0.00 C ATOM 579 CG LYS A 99 5.724 -8.483 -9.140 1.00 0.00 C ATOM 580 CD LYS A 99 5.530 -9.916 -9.608 1.00 0.00 C ATOM 581 CE LYS A 99 6.837 -10.525 -10.087 1.00 0.00 C ATOM 582 NZ LYS A 99 7.637 -9.562 -10.893 1.00 0.00 N ATOM 0 H LYS A 99 6.240 -6.379 -7.260 1.00 0.00 H new ATOM 0 HA LYS A 99 4.112 -6.211 -9.204 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.845 -8.377 -7.194 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.686 -8.553 -8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 99 5.757 -7.818 -10.003 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.683 -8.392 -8.630 1.00 0.00 H new ATOM 0 HD2 LYS A 99 5.125 -10.515 -8.792 1.00 0.00 H new ATOM 0 HD3 LYS A 99 4.798 -9.941 -10.415 1.00 0.00 H new ATOM 0 HE2 LYS A 99 7.422 -10.852 -9.227 1.00 0.00 H new ATOM 0 HE3 LYS A 99 6.627 -11.412 -10.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 8.360 -10.078 -11.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 7.010 -9.054 -11.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 8.100 -8.880 -10.259 1.00 0.00 H new ATOM 596 N ILE A 100 2.830 -4.936 -7.233 1.00 0.00 N ATOM 597 CA ILE A 100 1.718 -4.489 -6.407 1.00 0.00 C ATOM 598 C ILE A 100 0.776 -3.611 -7.221 1.00 0.00 C ATOM 599 O ILE A 100 1.104 -2.474 -7.558 1.00 0.00 O ATOM 600 CB ILE A 100 2.205 -3.714 -5.161 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.056 -4.621 -4.272 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.023 -3.158 -4.373 1.00 0.00 C ATOM 603 CD1 ILE A 100 3.601 -3.926 -3.043 1.00 0.00 C ATOM 0 H ILE A 100 3.284 -4.194 -7.766 1.00 0.00 H new ATOM 0 HA ILE A 100 1.187 -5.378 -6.066 1.00 0.00 H new ATOM 0 HB ILE A 100 2.817 -2.876 -5.496 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.456 -5.476 -3.960 1.00 0.00 H new ATOM 0 HG13 ILE A 100 3.888 -5.012 -4.857 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.390 -2.617 -3.501 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.450 -2.481 -5.006 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.384 -3.979 -4.048 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.195 -4.630 -2.460 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.228 -3.088 -3.347 1.00 0.00 H new ATOM 0 HD13 ILE A 100 2.774 -3.559 -2.436 1.00 0.00 H new ATOM 615 N GLU A 101 -0.390 -4.154 -7.545 1.00 0.00 N ATOM 616 CA GLU A 101 -1.384 -3.425 -8.319 1.00 0.00 C ATOM 617 C GLU A 101 -2.709 -3.386 -7.576 1.00 0.00 C ATOM 618 O GLU A 101 -3.040 -4.309 -6.831 1.00 0.00 O ATOM 619 CB GLU A 101 -1.579 -4.079 -9.685 1.00 0.00 C ATOM 620 CG GLU A 101 -2.051 -5.519 -9.600 1.00 0.00 C ATOM 621 CD GLU A 101 -3.033 -5.873 -10.696 1.00 0.00 C ATOM 622 OE1 GLU A 101 -3.671 -4.948 -11.242 1.00 0.00 O ATOM 623 OE2 GLU A 101 -3.170 -7.075 -11.008 1.00 0.00 O ATOM 0 H GLU A 101 -0.670 -5.099 -7.283 1.00 0.00 H new ATOM 0 HA GLU A 101 -1.026 -2.405 -8.461 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.304 -3.500 -10.257 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.638 -4.044 -10.234 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.190 -6.184 -9.660 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -2.518 -5.688 -8.630 1.00 0.00 H new ATOM 630 N LEU A 102 -3.471 -2.323 -7.784 1.00 0.00 N ATOM 631 CA LEU A 102 -4.754 -2.182 -7.117 1.00 0.00 C ATOM 632 C LEU A 102 -5.862 -2.912 -7.862 1.00 0.00 C ATOM 633 O LEU A 102 -6.089 -2.680 -9.050 1.00 0.00 O ATOM 634 CB LEU A 102 -5.140 -0.710 -6.962 1.00 0.00 C ATOM 635 CG LEU A 102 -6.561 -0.494 -6.440 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.560 0.255 -5.122 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.418 0.215 -7.471 1.00 0.00 C ATOM 0 H LEU A 102 -3.225 -1.552 -8.404 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.641 -2.631 -6.130 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.437 -0.230 -6.282 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.039 -0.214 -7.927 1.00 0.00 H new ATOM 0 HG LEU A 102 -6.998 -1.476 -6.258 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.586 0.391 -4.780 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.003 -0.316 -4.379 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.090 1.229 -5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.423 0.356 -7.074 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -6.980 1.186 -7.703 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.467 -0.386 -8.379 1.00 0.00 H new ATOM 649 N ASP A 103 -6.550 -3.793 -7.150 1.00 0.00 N ATOM 650 CA ASP A 103 -7.667 -4.522 -7.722 1.00 0.00 C ATOM 651 C ASP A 103 -8.769 -3.532 -8.065 1.00 0.00 C ATOM 652 O ASP A 103 -9.059 -2.630 -7.280 1.00 0.00 O ATOM 653 CB ASP A 103 -8.194 -5.538 -6.718 1.00 0.00 C ATOM 654 CG ASP A 103 -9.259 -6.447 -7.304 1.00 0.00 C ATOM 655 OD1 ASP A 103 -9.263 -6.638 -8.538 1.00 0.00 O ATOM 656 OD2 ASP A 103 -10.090 -6.965 -6.528 1.00 0.00 O ATOM 0 H ASP A 103 -6.352 -4.019 -6.175 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.341 -5.048 -8.619 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -7.365 -6.145 -6.353 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.606 -5.011 -5.857 1.00 0.00 H new ATOM 661 N LYS A 104 -9.382 -3.691 -9.226 1.00 0.00 N ATOM 662 CA LYS A 104 -10.438 -2.780 -9.643 1.00 0.00 C ATOM 663 C LYS A 104 -11.814 -3.277 -9.208 1.00 0.00 C ATOM 664 O LYS A 104 -12.748 -2.489 -9.065 1.00 0.00 O ATOM 665 CB LYS A 104 -10.393 -2.582 -11.158 1.00 0.00 C ATOM 666 CG LYS A 104 -9.208 -1.746 -11.618 1.00 0.00 C ATOM 667 CD LYS A 104 -9.665 -0.457 -12.282 1.00 0.00 C ATOM 668 CE LYS A 104 -8.827 0.734 -11.841 1.00 0.00 C ATOM 669 NZ LYS A 104 -7.466 0.716 -12.441 1.00 0.00 N ATOM 0 H LYS A 104 -9.171 -4.434 -9.892 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.267 -1.821 -9.153 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -10.352 -3.557 -11.644 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.316 -2.102 -11.483 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -8.572 -1.512 -10.764 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -8.603 -2.323 -12.317 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -9.603 -0.564 -13.365 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -10.712 -0.275 -12.039 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -9.334 1.657 -12.122 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -8.743 0.735 -10.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -6.931 1.545 -12.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -6.971 -0.152 -12.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -7.543 0.742 -13.478 1.00 0.00 H new ATOM 683 N SER A 105 -11.934 -4.581 -8.984 1.00 0.00 N ATOM 684 CA SER A 105 -13.205 -5.163 -8.560 1.00 0.00 C ATOM 685 C SER A 105 -13.405 -5.027 -7.048 1.00 0.00 C ATOM 686 O SER A 105 -14.358 -5.577 -6.495 1.00 0.00 O ATOM 687 CB SER A 105 -13.274 -6.640 -8.954 1.00 0.00 C ATOM 688 OG SER A 105 -12.617 -7.454 -7.998 1.00 0.00 O ATOM 0 H SER A 105 -11.173 -5.252 -9.088 1.00 0.00 H new ATOM 0 HA SER A 105 -14.001 -4.615 -9.064 1.00 0.00 H new ATOM 0 HB2 SER A 105 -14.316 -6.947 -9.043 1.00 0.00 H new ATOM 0 HB3 SER A 105 -12.815 -6.780 -9.933 1.00 0.00 H new ATOM 0 HG SER A 105 -11.789 -7.016 -7.710 1.00 0.00 H new ATOM 694 N ALA A 106 -12.514 -4.290 -6.381 1.00 0.00 N ATOM 695 CA ALA A 106 -12.610 -4.108 -4.938 1.00 0.00 C ATOM 696 C ALA A 106 -13.877 -3.368 -4.544 1.00 0.00 C ATOM 697 O ALA A 106 -14.680 -2.973 -5.390 1.00 0.00 O ATOM 698 CB ALA A 106 -11.397 -3.364 -4.401 1.00 0.00 C ATOM 0 H ALA A 106 -11.724 -3.814 -6.817 1.00 0.00 H new ATOM 0 HA ALA A 106 -12.644 -5.104 -4.496 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.494 -3.241 -3.322 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.494 -3.933 -4.622 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -11.333 -2.384 -4.873 1.00 0.00 H new ATOM 704 N ARG A 107 -14.035 -3.183 -3.241 1.00 0.00 N ATOM 705 CA ARG A 107 -15.190 -2.497 -2.684 1.00 0.00 C ATOM 706 C ARG A 107 -14.776 -1.182 -2.022 1.00 0.00 C ATOM 707 O ARG A 107 -15.603 -0.296 -1.811 1.00 0.00 O ATOM 708 CB ARG A 107 -15.864 -3.399 -1.649 1.00 0.00 C ATOM 709 CG ARG A 107 -17.255 -2.947 -1.245 1.00 0.00 C ATOM 710 CD ARG A 107 -18.324 -3.786 -1.924 1.00 0.00 C ATOM 711 NE ARG A 107 -19.666 -3.426 -1.480 1.00 0.00 N ATOM 712 CZ ARG A 107 -20.733 -4.197 -1.666 1.00 0.00 C ATOM 713 NH1 ARG A 107 -20.611 -5.367 -2.278 1.00 0.00 N ATOM 714 NH2 ARG A 107 -21.922 -3.799 -1.238 1.00 0.00 N ATOM 0 H ARG A 107 -13.366 -3.504 -2.541 1.00 0.00 H new ATOM 0 HA ARG A 107 -15.885 -2.272 -3.493 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -15.925 -4.411 -2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -15.236 -3.445 -0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -17.364 -3.020 -0.163 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -17.390 -1.898 -1.509 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -18.253 -3.658 -3.004 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -18.144 -4.841 -1.715 1.00 0.00 H new ATOM 0 HE ARG A 107 -19.793 -2.534 -1.001 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -19.697 -5.677 -2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -21.431 -5.957 -2.419 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -22.019 -2.900 -0.765 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -22.740 -4.391 -1.381 1.00 0.00 H new ATOM 728 N HIS A 108 -13.489 -1.063 -1.704 1.00 0.00 N ATOM 729 CA HIS A 108 -12.969 0.122 -1.038 1.00 0.00 C ATOM 730 C HIS A 108 -11.458 0.239 -1.255 1.00 0.00 C ATOM 731 O HIS A 108 -10.914 -0.341 -2.194 1.00 0.00 O ATOM 732 CB HIS A 108 -13.281 0.009 0.454 1.00 0.00 C ATOM 733 CG HIS A 108 -12.738 -1.247 1.062 1.00 0.00 C ATOM 734 ND1 HIS A 108 -11.391 -1.500 1.201 1.00 0.00 N ATOM 735 CD2 HIS A 108 -13.373 -2.334 1.554 1.00 0.00 C ATOM 736 CE1 HIS A 108 -11.223 -2.688 1.757 1.00 0.00 C ATOM 737 NE2 HIS A 108 -12.410 -3.212 1.984 1.00 0.00 N ATOM 0 H HIS A 108 -12.787 -1.777 -1.899 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.437 1.015 -1.452 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.863 0.871 0.975 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.361 0.041 0.599 1.00 0.00 H new ATOM 0 HD1 HIS A 108 -10.640 -0.869 0.919 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -14.442 -2.484 1.600 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -10.274 -3.150 1.986 1.00 0.00 H new ATOM 746 N LEU A 109 -10.788 1.005 -0.396 1.00 0.00 N ATOM 747 CA LEU A 109 -9.344 1.170 -0.479 1.00 0.00 C ATOM 748 C LEU A 109 -8.688 0.669 0.821 1.00 0.00 C ATOM 749 O LEU A 109 -8.798 -0.514 1.147 1.00 0.00 O ATOM 750 CB LEU A 109 -8.998 2.637 -0.760 1.00 0.00 C ATOM 751 CG LEU A 109 -9.597 3.218 -2.037 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.184 4.673 -2.201 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.169 2.401 -3.246 1.00 0.00 C ATOM 0 H LEU A 109 -11.227 1.521 0.367 1.00 0.00 H new ATOM 0 HA LEU A 109 -8.953 0.575 -1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.332 3.240 0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -7.913 2.733 -0.811 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.683 3.174 -1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -9.619 5.074 -3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -9.539 5.250 -1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.097 4.739 -2.257 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.606 2.830 -4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.082 2.414 -3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.512 1.373 -3.130 1.00 0.00 H new ATOM 765 N TYR A 110 -8.017 1.554 1.570 1.00 0.00 N ATOM 766 CA TYR A 110 -7.378 1.164 2.819 1.00 0.00 C ATOM 767 C TYR A 110 -6.330 0.081 2.606 1.00 0.00 C ATOM 768 O TYR A 110 -6.626 -1.002 2.105 1.00 0.00 O ATOM 769 CB TYR A 110 -8.428 0.685 3.820 1.00 0.00 C ATOM 770 CG TYR A 110 -9.233 1.808 4.431 1.00 0.00 C ATOM 771 CD1 TYR A 110 -8.719 2.561 5.479 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.503 2.117 3.962 1.00 0.00 C ATOM 773 CE1 TYR A 110 -9.448 3.591 6.043 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.239 3.145 4.520 1.00 0.00 C ATOM 775 CZ TYR A 110 -10.706 3.878 5.560 1.00 0.00 C ATOM 776 OH TYR A 110 -11.436 4.903 6.119 1.00 0.00 O ATOM 0 H TYR A 110 -7.907 2.539 1.328 1.00 0.00 H new ATOM 0 HA TYR A 110 -6.870 2.043 3.216 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.106 -0.007 3.321 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -7.933 0.128 4.616 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -7.733 2.338 5.860 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -10.922 1.545 3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -9.034 4.167 6.857 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.225 3.373 4.144 1.00 0.00 H new ATOM 0 HH TYR A 110 -12.301 4.975 5.663 1.00 0.00 H new ATOM 786 N ILE A 111 -5.100 0.389 2.996 1.00 0.00 N ATOM 787 CA ILE A 111 -3.998 -0.551 2.869 1.00 0.00 C ATOM 788 C ILE A 111 -3.491 -0.961 4.246 1.00 0.00 C ATOM 789 O ILE A 111 -3.649 -0.225 5.220 1.00 0.00 O ATOM 790 CB ILE A 111 -2.829 0.049 2.064 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.281 1.292 2.768 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.276 0.386 0.651 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.095 1.913 2.064 1.00 0.00 C ATOM 0 H ILE A 111 -4.841 1.287 3.405 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.377 -1.423 2.336 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.031 -0.691 2.003 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.075 2.034 2.847 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -1.991 1.026 3.784 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.439 0.809 0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.621 -0.520 0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.089 1.111 0.690 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.760 2.789 2.619 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.284 1.187 2.008 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.385 2.211 1.057 1.00 0.00 H new ATOM 805 N CYS A 112 -2.889 -2.139 4.325 1.00 0.00 N ATOM 806 CA CYS A 112 -2.361 -2.636 5.588 1.00 0.00 C ATOM 807 C CYS A 112 -1.048 -1.941 5.932 1.00 0.00 C ATOM 808 O CYS A 112 -0.343 -1.451 5.050 1.00 0.00 O ATOM 809 CB CYS A 112 -2.151 -4.148 5.516 1.00 0.00 C ATOM 810 SG CYS A 112 -1.126 -4.682 4.128 1.00 0.00 S ATOM 0 H CYS A 112 -2.754 -2.767 3.533 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.085 -2.417 6.373 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.691 -4.485 6.445 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.123 -4.637 5.446 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.219 -5.971 3.991 1.00 0.00 H new ATOM 815 N ASP A 113 -0.729 -1.896 7.221 1.00 0.00 N ATOM 816 CA ASP A 113 0.504 -1.266 7.679 1.00 0.00 C ATOM 817 C ASP A 113 1.702 -1.834 6.929 1.00 0.00 C ATOM 818 O ASP A 113 2.646 -1.115 6.600 1.00 0.00 O ATOM 819 CB ASP A 113 0.684 -1.486 9.182 1.00 0.00 C ATOM 820 CG ASP A 113 -0.447 -0.892 9.998 1.00 0.00 C ATOM 821 OD1 ASP A 113 -1.612 -0.997 9.562 1.00 0.00 O ATOM 822 OD2 ASP A 113 -0.168 -0.326 11.076 1.00 0.00 O ATOM 0 H ASP A 113 -1.306 -2.287 7.966 1.00 0.00 H new ATOM 0 HA ASP A 113 0.438 -0.196 7.480 1.00 0.00 H new ATOM 0 HB2 ASP A 113 0.750 -2.555 9.384 1.00 0.00 H new ATOM 0 HB3 ASP A 113 1.628 -1.043 9.500 1.00 0.00 H new ATOM 827 N TYR A 114 1.644 -3.131 6.657 1.00 0.00 N ATOM 828 CA TYR A 114 2.714 -3.826 5.954 1.00 0.00 C ATOM 829 C TYR A 114 3.111 -3.083 4.682 1.00 0.00 C ATOM 830 O TYR A 114 4.262 -2.678 4.521 1.00 0.00 O ATOM 831 CB TYR A 114 2.264 -5.249 5.612 1.00 0.00 C ATOM 832 CG TYR A 114 3.388 -6.178 5.212 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.172 -6.804 6.174 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.657 -6.437 3.875 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.193 -7.662 5.812 1.00 0.00 C ATOM 836 CE2 TYR A 114 4.677 -7.292 3.506 1.00 0.00 C ATOM 837 CZ TYR A 114 5.442 -7.902 4.478 1.00 0.00 C ATOM 838 OH TYR A 114 6.457 -8.758 4.115 1.00 0.00 O ATOM 0 H TYR A 114 0.859 -3.728 6.916 1.00 0.00 H new ATOM 0 HA TYR A 114 3.586 -3.865 6.606 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.749 -5.672 6.474 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.540 -5.203 4.799 1.00 0.00 H new ATOM 0 HD1 TYR A 114 3.980 -6.617 7.220 1.00 0.00 H new ATOM 0 HD2 TYR A 114 3.059 -5.962 3.111 1.00 0.00 H new ATOM 0 HE1 TYR A 114 5.793 -8.142 6.571 1.00 0.00 H new ATOM 0 HE2 TYR A 114 4.875 -7.482 2.461 1.00 0.00 H new ATOM 0 HH TYR A 114 6.500 -8.819 3.138 1.00 0.00 H new ATOM 848 N HIS A 115 2.150 -2.902 3.782 1.00 0.00 N ATOM 849 CA HIS A 115 2.406 -2.216 2.521 1.00 0.00 C ATOM 850 C HIS A 115 2.715 -0.736 2.738 1.00 0.00 C ATOM 851 O HIS A 115 3.577 -0.174 2.064 1.00 0.00 O ATOM 852 CB HIS A 115 1.216 -2.384 1.572 1.00 0.00 C ATOM 853 CG HIS A 115 1.151 -3.741 0.935 1.00 0.00 C ATOM 854 ND1 HIS A 115 -0.049 -4.374 0.715 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.157 -4.532 0.483 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.249 -5.525 0.138 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.573 -5.665 -0.024 1.00 0.00 N ATOM 0 H HIS A 115 1.188 -3.220 3.902 1.00 0.00 H new ATOM 0 HA HIS A 115 3.286 -2.672 2.067 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.293 -2.204 2.123 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.274 -1.626 0.791 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.979 -4.027 0.949 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.214 -4.312 0.516 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.482 -6.260 -0.165 1.00 0.00 H new ATOM 865 N LYS A 116 2.017 -0.102 3.676 1.00 0.00 N ATOM 866 CA LYS A 116 2.249 1.312 3.958 1.00 0.00 C ATOM 867 C LYS A 116 3.719 1.558 4.283 1.00 0.00 C ATOM 868 O LYS A 116 4.359 2.436 3.705 1.00 0.00 O ATOM 869 CB LYS A 116 1.383 1.786 5.129 1.00 0.00 C ATOM 870 CG LYS A 116 1.471 3.286 5.371 1.00 0.00 C ATOM 871 CD LYS A 116 1.152 3.647 6.814 1.00 0.00 C ATOM 872 CE LYS A 116 2.221 3.136 7.767 1.00 0.00 C ATOM 873 NZ LYS A 116 3.594 3.389 7.249 1.00 0.00 N ATOM 0 H LYS A 116 1.294 -0.538 4.248 1.00 0.00 H new ATOM 0 HA LYS A 116 1.977 1.877 3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.345 1.516 4.937 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.687 1.260 6.034 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.473 3.636 5.122 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.779 3.802 4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 116 1.066 4.730 6.909 1.00 0.00 H new ATOM 0 HD3 LYS A 116 0.186 3.225 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 116 2.104 3.620 8.737 1.00 0.00 H new ATOM 0 HE3 LYS A 116 2.084 2.066 7.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 4.245 3.534 8.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.910 2.572 6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.588 4.238 6.649 1.00 0.00 H new ATOM 887 N ASN A 117 4.242 0.768 5.216 1.00 0.00 N ATOM 888 CA ASN A 117 5.635 0.883 5.635 1.00 0.00 C ATOM 889 C ASN A 117 6.579 0.440 4.522 1.00 0.00 C ATOM 890 O ASN A 117 7.648 1.020 4.330 1.00 0.00 O ATOM 891 CB ASN A 117 5.869 0.028 6.883 1.00 0.00 C ATOM 892 CG ASN A 117 7.313 0.055 7.348 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.864 -0.969 7.752 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.928 1.229 7.304 1.00 0.00 N ATOM 0 H ASN A 117 3.719 0.037 5.699 1.00 0.00 H new ATOM 0 HA ASN A 117 5.841 1.929 5.862 1.00 0.00 H new ATOM 0 HB2 ASN A 117 5.226 0.383 7.688 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.578 -1.001 6.673 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.897 1.309 7.613 1.00 0.00 H new ATOM 0 HD22 ASN A 117 7.432 2.052 6.961 1.00 0.00 H new ATOM 901 N LEU A 118 6.171 -0.589 3.794 1.00 0.00 N ATOM 902 CA LEU A 118 6.973 -1.135 2.706 1.00 0.00 C ATOM 903 C LEU A 118 7.128 -0.134 1.563 1.00 0.00 C ATOM 904 O LEU A 118 8.185 -0.051 0.938 1.00 0.00 O ATOM 905 CB LEU A 118 6.318 -2.420 2.187 1.00 0.00 C ATOM 906 CG LEU A 118 7.247 -3.400 1.464 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.530 -4.716 1.206 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.749 -2.805 0.158 1.00 0.00 C ATOM 0 H LEU A 118 5.282 -1.067 3.938 1.00 0.00 H new ATOM 0 HA LEU A 118 7.968 -1.353 3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.861 -2.938 3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.512 -2.145 1.507 1.00 0.00 H new ATOM 0 HG LEU A 118 8.108 -3.591 2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.203 -5.402 0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.221 -5.154 2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.652 -4.536 0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.407 -3.519 -0.338 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.901 -2.582 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.299 -1.887 0.364 1.00 0.00 H new ATOM 920 N ILE A 119 6.080 0.640 1.306 1.00 0.00 N ATOM 921 CA ILE A 119 6.096 1.600 0.209 1.00 0.00 C ATOM 922 C ILE A 119 6.652 2.971 0.609 1.00 0.00 C ATOM 923 O ILE A 119 7.409 3.586 -0.142 1.00 0.00 O ATOM 924 CB ILE A 119 4.680 1.784 -0.375 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.122 0.435 -0.825 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.701 2.768 -1.535 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.669 0.487 -1.244 1.00 0.00 C ATOM 0 H ILE A 119 5.211 0.622 1.840 1.00 0.00 H new ATOM 0 HA ILE A 119 6.765 1.180 -0.542 1.00 0.00 H new ATOM 0 HB ILE A 119 4.032 2.191 0.401 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.718 0.065 -1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.231 -0.283 -0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.693 2.883 -1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 119 5.066 3.734 -1.186 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.359 2.393 -2.319 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.343 -0.507 -1.550 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.060 0.826 -0.406 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.555 1.179 -2.078 1.00 0.00 H new ATOM 939 N GLN A 120 6.278 3.446 1.785 1.00 0.00 N ATOM 940 CA GLN A 120 6.715 4.760 2.255 1.00 0.00 C ATOM 941 C GLN A 120 8.191 4.800 2.656 1.00 0.00 C ATOM 942 O GLN A 120 8.866 5.808 2.447 1.00 0.00 O ATOM 943 CB GLN A 120 5.861 5.184 3.454 1.00 0.00 C ATOM 944 CG GLN A 120 4.510 5.751 3.076 1.00 0.00 C ATOM 945 CD GLN A 120 4.497 7.267 3.062 1.00 0.00 C ATOM 946 OE1 GLN A 120 5.532 7.907 2.874 1.00 0.00 O ATOM 947 NE2 GLN A 120 3.319 7.850 3.253 1.00 0.00 N ATOM 0 H GLN A 120 5.673 2.945 2.436 1.00 0.00 H new ATOM 0 HA GLN A 120 6.590 5.448 1.419 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.713 4.322 4.105 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.408 5.929 4.031 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.227 5.380 2.091 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.759 5.391 3.780 1.00 0.00 H new ATOM 0 HE21 GLN A 120 2.487 7.280 3.405 1.00 0.00 H new ATOM 0 HE22 GLN A 120 3.247 8.867 3.248 1.00 0.00 H new ATOM 956 N SER A 121 8.692 3.703 3.211 1.00 0.00 N ATOM 957 CA SER A 121 10.058 3.643 3.706 1.00 0.00 C ATOM 958 C SER A 121 11.117 3.326 2.643 1.00 0.00 C ATOM 959 O SER A 121 12.054 2.575 2.910 1.00 0.00 O ATOM 960 CB SER A 121 10.113 2.604 4.812 1.00 0.00 C ATOM 961 OG SER A 121 9.127 2.864 5.795 1.00 0.00 O ATOM 0 H SER A 121 8.166 2.837 3.329 1.00 0.00 H new ATOM 0 HA SER A 121 10.308 4.642 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.961 1.610 4.391 1.00 0.00 H new ATOM 0 HB3 SER A 121 11.101 2.607 5.272 1.00 0.00 H new ATOM 0 HG SER A 121 9.560 3.163 6.622 1.00 0.00 H new