USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 353 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 59 ASN : amide:sc= 1.93 K(o=2.8,f=-7.3!) USER MOD Set 1.2: A 60 LYS NZ :NH3+ 171:sc= 0.85 (180deg=0.106) USER MOD Single : A 9 ASN : amide:sc= 1.17 K(o=1.2,f=-0.015) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= -0.484 (180deg=-0.501) USER MOD Single : A 12 TYR OH : rot -50:sc= 1.15 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0504 USER MOD Single : A 17 SER OG : rot 180:sc= 0.25 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0.986 (180deg=0.986) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= 0.373 (180deg=0.267) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00933) USER MOD Single : A 47 HIS : no HE2:sc= -0.543 K(o=-0.54,f=-4.5!) USER MOD Single : A 48 GLN : amide:sc= 1.55 K(o=1.6,f=-9!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot -56:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -1.223 12.927 -9.324 1.00 0.00 N ATOM 84 CA CYS A 6 -1.645 11.599 -9.782 1.00 0.00 C ATOM 85 C CYS A 6 -3.147 11.417 -10.028 1.00 0.00 C ATOM 86 O CYS A 6 -3.516 10.777 -11.010 1.00 0.00 O ATOM 87 CB CYS A 6 -1.129 10.514 -8.836 1.00 0.00 C ATOM 88 SG CYS A 6 -2.188 10.255 -7.398 1.00 0.00 S ATOM 0 HA CYS A 6 -1.191 11.500 -10.768 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.038 9.577 -9.385 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.128 10.783 -8.498 1.00 0.00 H new ATOM 93 N GLY A 7 -4.011 11.948 -9.155 1.00 0.00 N ATOM 94 CA GLY A 7 -5.453 11.862 -9.337 1.00 0.00 C ATOM 95 C GLY A 7 -6.150 13.141 -8.897 1.00 0.00 C ATOM 96 O GLY A 7 -7.307 13.084 -8.488 1.00 0.00 O ATOM 0 H GLY A 7 -3.727 12.445 -8.311 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.677 11.667 -10.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.843 11.019 -8.766 1.00 0.00 H new ATOM 100 N GLU A 8 -5.454 14.283 -8.966 1.00 0.00 N ATOM 101 CA GLU A 8 -5.915 15.607 -8.550 1.00 0.00 C ATOM 102 C GLU A 8 -6.231 15.686 -7.053 1.00 0.00 C ATOM 103 O GLU A 8 -5.540 16.374 -6.306 1.00 0.00 O ATOM 104 CB GLU A 8 -7.062 16.098 -9.446 1.00 0.00 C ATOM 105 CG GLU A 8 -7.382 17.578 -9.194 1.00 0.00 C ATOM 106 CD GLU A 8 -8.468 18.076 -10.141 1.00 0.00 C ATOM 107 OE1 GLU A 8 -8.094 18.532 -11.243 1.00 0.00 O ATOM 108 OE2 GLU A 8 -9.651 17.981 -9.749 1.00 0.00 O ATOM 0 H GLU A 8 -4.503 14.306 -9.334 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.087 16.301 -8.692 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.793 15.956 -10.493 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.952 15.496 -9.261 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.706 17.712 -8.162 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.480 18.175 -9.325 1.00 0.00 H new ATOM 115 N ASN A 9 -7.243 14.945 -6.599 1.00 0.00 N ATOM 116 CA ASN A 9 -7.516 14.751 -5.182 1.00 0.00 C ATOM 117 C ASN A 9 -6.348 14.038 -4.493 1.00 0.00 C ATOM 118 O ASN A 9 -6.326 13.964 -3.264 1.00 0.00 O ATOM 119 CB ASN A 9 -8.809 13.950 -4.985 1.00 0.00 C ATOM 120 CG ASN A 9 -10.037 14.655 -5.550 1.00 0.00 C ATOM 121 OD1 ASN A 9 -10.619 14.201 -6.530 1.00 0.00 O ATOM 122 ND2 ASN A 9 -10.456 15.763 -4.949 1.00 0.00 N ATOM 0 H ASN A 9 -7.899 14.461 -7.212 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.639 15.734 -4.727 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.703 12.976 -5.463 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.959 13.768 -3.921 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.277 16.255 -5.301 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.956 16.122 -4.136 1.00 0.00 H new ATOM 129 N GLU A 10 -5.395 13.504 -5.270 1.00 0.00 N ATOM 130 CA GLU A 10 -4.183 12.864 -4.799 1.00 0.00 C ATOM 131 C GLU A 10 -3.004 13.345 -5.650 1.00 0.00 C ATOM 132 O GLU A 10 -3.169 13.546 -6.858 1.00 0.00 O ATOM 133 CB GLU A 10 -4.347 11.345 -4.888 1.00 0.00 C ATOM 134 CG GLU A 10 -5.668 10.895 -4.259 1.00 0.00 C ATOM 135 CD GLU A 10 -5.705 9.386 -4.051 1.00 0.00 C ATOM 136 OE1 GLU A 10 -4.831 8.901 -3.303 1.00 0.00 O ATOM 137 OE2 GLU A 10 -6.600 8.751 -4.648 1.00 0.00 O ATOM 0 H GLU A 10 -5.462 13.513 -6.288 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.991 13.126 -3.759 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.313 11.033 -5.932 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.515 10.856 -4.382 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.806 11.398 -3.302 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.497 11.195 -4.899 1.00 0.00 H new ATOM 144 N LYS A 11 -1.841 13.535 -5.018 1.00 0.00 N ATOM 145 CA LYS A 11 -0.651 14.155 -5.578 1.00 0.00 C ATOM 146 C LYS A 11 0.617 13.554 -4.963 1.00 0.00 C ATOM 147 O LYS A 11 0.558 12.984 -3.871 1.00 0.00 O ATOM 148 CB LYS A 11 -0.730 15.669 -5.342 1.00 0.00 C ATOM 149 CG LYS A 11 -0.621 16.010 -3.847 1.00 0.00 C ATOM 150 CD LYS A 11 -0.814 17.512 -3.610 1.00 0.00 C ATOM 151 CE LYS A 11 -0.259 17.934 -2.243 1.00 0.00 C ATOM 152 NZ LYS A 11 -0.705 17.051 -1.148 1.00 0.00 N ATOM 0 H LYS A 11 -1.705 13.242 -4.050 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.603 13.963 -6.650 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.071 16.166 -5.889 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.671 16.052 -5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.371 15.451 -3.287 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.354 15.701 -3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.313 18.074 -4.398 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.874 17.759 -3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.830 17.935 -2.283 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.571 18.956 -2.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.274 17.362 -0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.741 17.095 -1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.415 16.073 -1.351 1.00 0.00 H new ATOM 166 N TYR A 12 1.745 13.647 -5.678 1.00 0.00 N ATOM 167 CA TYR A 12 2.979 12.946 -5.334 1.00 0.00 C ATOM 168 C TYR A 12 3.425 13.174 -3.880 1.00 0.00 C ATOM 169 O TYR A 12 3.349 14.287 -3.362 1.00 0.00 O ATOM 170 CB TYR A 12 4.091 13.275 -6.337 1.00 0.00 C ATOM 171 CG TYR A 12 5.289 12.359 -6.217 1.00 0.00 C ATOM 172 CD1 TYR A 12 5.275 11.120 -6.879 1.00 0.00 C ATOM 173 CD2 TYR A 12 6.343 12.670 -5.339 1.00 0.00 C ATOM 174 CE1 TYR A 12 6.324 10.210 -6.690 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.357 11.726 -5.098 1.00 0.00 C ATOM 176 CZ TYR A 12 7.331 10.486 -5.756 1.00 0.00 C ATOM 177 OH TYR A 12 8.243 9.527 -5.439 1.00 0.00 O ATOM 0 H TYR A 12 1.823 14.218 -6.520 1.00 0.00 H new ATOM 0 HA TYR A 12 2.764 11.880 -5.404 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.691 13.209 -7.349 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.413 14.306 -6.188 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.455 10.868 -7.535 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.373 13.633 -4.851 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.356 9.296 -7.264 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.155 11.955 -4.407 1.00 0.00 H new ATOM 0 HH TYR A 12 7.778 8.692 -5.224 1.00 0.00 H new ATOM 187 N ASP A 13 3.918 12.114 -3.232 1.00 0.00 N ATOM 188 CA ASP A 13 4.518 12.124 -1.908 1.00 0.00 C ATOM 189 C ASP A 13 5.182 10.772 -1.669 1.00 0.00 C ATOM 190 O ASP A 13 4.501 9.803 -1.338 1.00 0.00 O ATOM 191 CB ASP A 13 3.461 12.347 -0.820 1.00 0.00 C ATOM 192 CG ASP A 13 4.071 12.307 0.580 1.00 0.00 C ATOM 193 OD1 ASP A 13 5.016 13.091 0.806 1.00 0.00 O ATOM 194 OD2 ASP A 13 3.574 11.505 1.403 1.00 0.00 O ATOM 0 H ASP A 13 3.905 11.181 -3.644 1.00 0.00 H new ATOM 0 HA ASP A 13 5.243 12.937 -1.860 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.975 13.310 -0.977 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.688 11.583 -0.902 1.00 0.00 H new ATOM 199 N SER A 14 6.503 10.691 -1.826 1.00 0.00 N ATOM 200 CA SER A 14 7.202 9.493 -1.389 1.00 0.00 C ATOM 201 C SER A 14 7.272 9.500 0.139 1.00 0.00 C ATOM 202 O SER A 14 7.106 10.555 0.749 1.00 0.00 O ATOM 203 CB SER A 14 8.596 9.405 -2.011 1.00 0.00 C ATOM 204 OG SER A 14 8.994 8.047 -2.034 1.00 0.00 O ATOM 0 H SER A 14 7.090 11.416 -2.238 1.00 0.00 H new ATOM 0 HA SER A 14 6.656 8.611 -1.723 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.586 9.814 -3.021 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.306 9.998 -1.434 1.00 0.00 H new ATOM 0 HG SER A 14 9.887 7.974 -2.432 1.00 0.00 H new ATOM 210 N CYS A 15 7.549 8.338 0.736 1.00 0.00 N ATOM 211 CA CYS A 15 7.788 8.123 2.169 1.00 0.00 C ATOM 212 C CYS A 15 6.472 7.820 2.857 1.00 0.00 C ATOM 213 O CYS A 15 6.175 8.387 3.906 1.00 0.00 O ATOM 214 CB CYS A 15 8.498 9.292 2.881 1.00 0.00 C ATOM 215 SG CYS A 15 10.030 9.934 2.154 1.00 0.00 S ATOM 0 H CYS A 15 7.617 7.471 0.203 1.00 0.00 H new ATOM 0 HA CYS A 15 8.472 7.278 2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.791 10.118 2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.720 8.976 3.900 1.00 0.00 H new ATOM 220 N GLY A 16 5.657 6.941 2.268 1.00 0.00 N ATOM 221 CA GLY A 16 4.351 6.739 2.849 1.00 0.00 C ATOM 222 C GLY A 16 3.445 5.720 2.185 1.00 0.00 C ATOM 223 O GLY A 16 2.792 6.036 1.198 1.00 0.00 O ATOM 0 H GLY A 16 5.871 6.391 1.436 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.487 6.443 3.889 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.833 7.698 2.856 1.00 0.00 H new ATOM 227 N SER A 17 3.331 4.531 2.783 1.00 0.00 N ATOM 228 CA SER A 17 2.323 3.546 2.415 1.00 0.00 C ATOM 229 C SER A 17 0.964 4.238 2.600 1.00 0.00 C ATOM 230 O SER A 17 0.161 4.344 1.679 1.00 0.00 O ATOM 231 CB SER A 17 2.476 2.363 3.375 1.00 0.00 C ATOM 232 OG SER A 17 2.721 2.864 4.683 1.00 0.00 O ATOM 0 H SER A 17 3.942 4.227 3.541 1.00 0.00 H new ATOM 0 HA SER A 17 2.418 3.184 1.391 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.574 1.752 3.368 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.298 1.722 3.056 1.00 0.00 H new ATOM 0 HG SER A 17 2.819 2.115 5.307 1.00 0.00 H new ATOM 238 N LYS A 18 0.759 4.732 3.825 1.00 0.00 N ATOM 239 CA LYS A 18 -0.320 5.632 4.215 1.00 0.00 C ATOM 240 C LYS A 18 0.250 6.732 5.103 1.00 0.00 C ATOM 241 O LYS A 18 -0.343 7.118 6.107 1.00 0.00 O ATOM 242 CB LYS A 18 -1.518 4.873 4.802 1.00 0.00 C ATOM 243 CG LYS A 18 -1.163 4.012 6.023 1.00 0.00 C ATOM 244 CD LYS A 18 -2.421 3.477 6.723 1.00 0.00 C ATOM 245 CE LYS A 18 -3.230 2.535 5.823 1.00 0.00 C ATOM 246 NZ LYS A 18 -4.382 1.960 6.539 1.00 0.00 N ATOM 0 H LYS A 18 1.373 4.501 4.606 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.740 6.123 3.337 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.288 5.590 5.086 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.946 4.234 4.030 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.537 3.176 5.710 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.577 4.603 6.727 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.132 2.949 7.632 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.049 4.314 7.027 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.580 3.080 4.946 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.586 1.732 5.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.907 1.328 5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.045 1.420 7.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.008 2.726 6.860 1.00 0.00 H new ATOM 260 N GLU A 19 1.410 7.217 4.646 1.00 0.00 N ATOM 261 CA GLU A 19 2.216 8.372 5.008 1.00 0.00 C ATOM 262 C GLU A 19 2.426 8.812 6.461 1.00 0.00 C ATOM 263 O GLU A 19 3.480 9.375 6.742 1.00 0.00 O ATOM 264 CB GLU A 19 1.917 9.520 4.025 1.00 0.00 C ATOM 265 CG GLU A 19 0.439 9.809 3.684 1.00 0.00 C ATOM 266 CD GLU A 19 -0.357 10.533 4.761 1.00 0.00 C ATOM 267 OE1 GLU A 19 -0.358 10.053 5.913 1.00 0.00 O ATOM 268 OE2 GLU A 19 -0.928 11.590 4.422 1.00 0.00 O ATOM 0 H GLU A 19 1.872 6.716 3.887 1.00 0.00 H new ATOM 0 HA GLU A 19 3.227 7.978 4.907 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.351 10.433 4.434 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.441 9.308 3.093 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.405 10.404 2.771 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.056 8.863 3.466 1.00 0.00 H new ATOM 275 N CYS A 20 1.513 8.580 7.401 1.00 0.00 N ATOM 276 CA CYS A 20 1.553 9.186 8.732 1.00 0.00 C ATOM 277 C CYS A 20 1.862 10.703 8.649 1.00 0.00 C ATOM 278 O CYS A 20 2.392 11.315 9.573 1.00 0.00 O ATOM 279 CB CYS A 20 2.552 8.421 9.603 1.00 0.00 C ATOM 280 SG CYS A 20 2.301 8.677 11.370 1.00 0.00 S ATOM 0 H CYS A 20 0.716 7.960 7.260 1.00 0.00 H new ATOM 0 HA CYS A 20 0.572 9.109 9.201 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.475 7.356 9.383 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.564 8.728 9.339 1.00 0.00 H new ATOM 0 HG CYS A 20 3.184 7.995 12.037 1.00 0.00 H new ATOM 285 N ASP A 21 1.561 11.299 7.487 1.00 0.00 N ATOM 286 CA ASP A 21 1.766 12.687 7.110 1.00 0.00 C ATOM 287 C ASP A 21 0.465 13.448 7.374 1.00 0.00 C ATOM 288 O ASP A 21 0.226 13.912 8.485 1.00 0.00 O ATOM 289 CB ASP A 21 2.263 12.737 5.652 1.00 0.00 C ATOM 290 CG ASP A 21 2.461 14.168 5.169 1.00 0.00 C ATOM 291 OD1 ASP A 21 3.193 14.907 5.862 1.00 0.00 O ATOM 292 OD2 ASP A 21 1.867 14.497 4.119 1.00 0.00 O ATOM 0 H ASP A 21 1.132 10.769 6.729 1.00 0.00 H new ATOM 0 HA ASP A 21 2.538 13.178 7.703 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.204 12.193 5.570 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.545 12.232 5.006 1.00 0.00 H new ATOM 297 N LYS A 22 -0.423 13.515 6.376 1.00 0.00 N ATOM 298 CA LYS A 22 -1.782 14.004 6.548 1.00 0.00 C ATOM 299 C LYS A 22 -2.625 12.804 6.976 1.00 0.00 C ATOM 300 O LYS A 22 -3.506 12.338 6.252 1.00 0.00 O ATOM 301 CB LYS A 22 -2.285 14.649 5.252 1.00 0.00 C ATOM 302 CG LYS A 22 -1.420 15.857 4.873 1.00 0.00 C ATOM 303 CD LYS A 22 -2.023 16.650 3.705 1.00 0.00 C ATOM 304 CE LYS A 22 -2.236 15.813 2.439 1.00 0.00 C ATOM 305 NZ LYS A 22 -1.015 15.122 1.996 1.00 0.00 N ATOM 0 H LYS A 22 -0.210 13.227 5.421 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.842 14.783 7.308 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.267 13.916 4.445 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.322 14.963 5.375 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.311 16.511 5.738 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.420 15.517 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.979 17.070 4.018 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.368 17.489 3.470 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.017 15.076 2.624 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.592 16.460 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.135 14.801 1.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.207 15.775 2.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.839 14.301 2.610 1.00 0.00 H new ATOM 319 N LYS A 23 -2.318 12.283 8.163 1.00 0.00 N ATOM 320 CA LYS A 23 -2.975 11.110 8.708 1.00 0.00 C ATOM 321 C LYS A 23 -4.261 11.474 9.432 1.00 0.00 C ATOM 322 O LYS A 23 -4.358 12.526 10.062 1.00 0.00 O ATOM 323 CB LYS A 23 -2.020 10.318 9.604 1.00 0.00 C ATOM 324 CG LYS A 23 -1.650 10.905 10.977 1.00 0.00 C ATOM 325 CD LYS A 23 -0.862 12.215 10.904 1.00 0.00 C ATOM 326 CE LYS A 23 -0.145 12.489 12.227 1.00 0.00 C ATOM 327 NZ LYS A 23 0.587 13.766 12.190 1.00 0.00 N ATOM 0 H LYS A 23 -1.599 12.671 8.774 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.255 10.466 7.875 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.460 9.335 9.771 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.095 10.163 9.049 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.564 11.074 11.546 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.063 10.170 11.528 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.134 12.163 10.094 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.537 13.039 10.673 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.872 12.509 13.039 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.549 11.676 12.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.061 13.921 13.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.297 13.737 11.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.080 14.543 12.010 1.00 0.00 H new ATOM 341 N CYS A 24 -5.251 10.584 9.366 1.00 0.00 N ATOM 342 CA CYS A 24 -6.432 10.721 10.198 1.00 0.00 C ATOM 343 C CYS A 24 -6.007 10.502 11.643 1.00 0.00 C ATOM 344 O CYS A 24 -5.557 9.412 11.995 1.00 0.00 O ATOM 345 CB CYS A 24 -7.487 9.703 9.798 1.00 0.00 C ATOM 346 SG CYS A 24 -8.855 9.618 10.965 1.00 0.00 S ATOM 0 H CYS A 24 -5.254 9.771 8.750 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.867 11.713 10.075 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.873 9.956 8.811 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.024 8.720 9.717 1.00 0.00 H new ATOM 351 N LYS A 25 -6.101 11.550 12.462 1.00 0.00 N ATOM 352 CA LYS A 25 -5.605 11.560 13.826 1.00 0.00 C ATOM 353 C LYS A 25 -6.456 10.712 14.779 1.00 0.00 C ATOM 354 O LYS A 25 -7.035 11.219 15.738 1.00 0.00 O ATOM 355 CB LYS A 25 -5.350 12.999 14.312 1.00 0.00 C ATOM 356 CG LYS A 25 -6.540 13.974 14.385 1.00 0.00 C ATOM 357 CD LYS A 25 -7.136 14.455 13.056 1.00 0.00 C ATOM 358 CE LYS A 25 -6.106 15.014 12.061 1.00 0.00 C ATOM 359 NZ LYS A 25 -5.314 16.111 12.645 1.00 0.00 N ATOM 0 H LYS A 25 -6.534 12.431 12.184 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.635 11.063 13.830 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.910 12.939 15.307 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.599 13.441 13.657 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.334 13.495 14.957 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.224 14.851 14.950 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.662 13.624 12.586 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.878 15.226 13.263 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.438 14.214 11.743 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.621 15.373 11.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.679 16.504 11.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.953 16.857 12.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.750 15.747 13.439 1.00 0.00 H new ATOM 615 N VAL A 43 7.967 5.681 8.934 1.00 0.00 N ATOM 616 CA VAL A 43 7.627 5.219 7.591 1.00 0.00 C ATOM 617 C VAL A 43 8.596 5.777 6.538 1.00 0.00 C ATOM 618 O VAL A 43 8.195 6.278 5.490 1.00 0.00 O ATOM 619 CB VAL A 43 6.128 5.492 7.334 1.00 0.00 C ATOM 620 CG1 VAL A 43 5.762 6.984 7.307 1.00 0.00 C ATOM 621 CG2 VAL A 43 5.572 4.788 6.089 1.00 0.00 C ATOM 0 HA VAL A 43 7.761 4.141 7.506 1.00 0.00 H new ATOM 0 HB VAL A 43 5.642 5.051 8.205 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.693 7.093 7.122 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.012 7.437 8.266 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.320 7.481 6.514 1.00 0.00 H new ATOM 0 HG21 VAL A 43 4.515 5.029 5.977 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.117 5.125 5.207 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.689 3.710 6.198 1.00 0.00 H new ATOM 631 N ARG A 44 9.903 5.611 6.757 1.00 0.00 N ATOM 632 CA ARG A 44 10.939 6.145 5.875 1.00 0.00 C ATOM 633 C ARG A 44 11.122 5.284 4.618 1.00 0.00 C ATOM 634 O ARG A 44 12.201 5.246 4.027 1.00 0.00 O ATOM 635 CB ARG A 44 12.267 6.284 6.640 1.00 0.00 C ATOM 636 CG ARG A 44 12.163 6.918 8.039 1.00 0.00 C ATOM 637 CD ARG A 44 11.291 8.177 8.098 1.00 0.00 C ATOM 638 NE ARG A 44 11.609 9.111 7.010 1.00 0.00 N ATOM 639 CZ ARG A 44 10.714 9.842 6.330 1.00 0.00 C ATOM 640 NH1 ARG A 44 9.427 9.883 6.694 1.00 0.00 N ATOM 641 NH2 ARG A 44 11.117 10.540 5.265 1.00 0.00 N ATOM 0 H ARG A 44 10.273 5.098 7.558 1.00 0.00 H new ATOM 0 HA ARG A 44 10.616 7.132 5.543 1.00 0.00 H new ATOM 0 HB2 ARG A 44 12.713 5.295 6.741 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.951 6.883 6.039 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.760 6.179 8.731 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.165 7.168 8.387 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.240 7.894 8.039 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.434 8.674 9.057 1.00 0.00 H new ATOM 0 HE ARG A 44 12.590 9.212 6.751 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.109 9.351 7.504 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.764 10.446 6.161 1.00 0.00 H new ATOM 0 HH21 ARG A 44 12.095 10.513 4.978 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.446 11.100 4.739 1.00 0.00 H new ATOM 655 N VAL A 45 10.068 4.593 4.184 1.00 0.00 N ATOM 656 CA VAL A 45 10.079 3.655 3.071 1.00 0.00 C ATOM 657 C VAL A 45 9.869 4.463 1.785 1.00 0.00 C ATOM 658 O VAL A 45 8.936 4.237 1.024 1.00 0.00 O ATOM 659 CB VAL A 45 9.046 2.545 3.367 1.00 0.00 C ATOM 660 CG1 VAL A 45 7.639 3.064 3.705 1.00 0.00 C ATOM 661 CG2 VAL A 45 8.972 1.478 2.273 1.00 0.00 C ATOM 0 H VAL A 45 9.149 4.678 4.618 1.00 0.00 H new ATOM 0 HA VAL A 45 11.024 3.129 2.935 1.00 0.00 H new ATOM 0 HB VAL A 45 9.434 2.073 4.270 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.977 2.220 3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.688 3.698 4.590 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.253 3.642 2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 45 8.228 0.730 2.545 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.690 1.944 1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 45 9.945 0.999 2.165 1.00 0.00 H new ATOM 671 N CYS A 46 10.747 5.443 1.565 1.00 0.00 N ATOM 672 CA CYS A 46 10.623 6.476 0.542 1.00 0.00 C ATOM 673 C CYS A 46 10.750 5.942 -0.886 1.00 0.00 C ATOM 674 O CYS A 46 11.763 6.172 -1.541 1.00 0.00 O ATOM 675 CB CYS A 46 11.638 7.591 0.832 1.00 0.00 C ATOM 676 SG CYS A 46 11.483 8.457 2.422 1.00 0.00 S ATOM 0 H CYS A 46 11.598 5.540 2.119 1.00 0.00 H new ATOM 0 HA CYS A 46 9.612 6.880 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 46 12.638 7.161 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.565 8.331 0.035 1.00 0.00 H new ATOM 681 N HIS A 47 9.694 5.302 -1.404 1.00 0.00 N ATOM 682 CA HIS A 47 9.619 4.916 -2.813 1.00 0.00 C ATOM 683 C HIS A 47 8.178 4.880 -3.342 1.00 0.00 C ATOM 684 O HIS A 47 7.827 3.996 -4.125 1.00 0.00 O ATOM 685 CB HIS A 47 10.327 3.566 -2.993 1.00 0.00 C ATOM 686 CG HIS A 47 9.704 2.437 -2.207 1.00 0.00 C ATOM 687 ND1 HIS A 47 8.390 2.039 -2.282 1.00 0.00 N ATOM 688 CD2 HIS A 47 10.319 1.652 -1.269 1.00 0.00 C ATOM 689 CE1 HIS A 47 8.209 1.050 -1.393 1.00 0.00 C ATOM 690 NE2 HIS A 47 9.362 0.767 -0.763 1.00 0.00 N ATOM 0 H HIS A 47 8.873 5.040 -0.859 1.00 0.00 H new ATOM 0 HA HIS A 47 10.125 5.675 -3.409 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.324 3.304 -4.051 1.00 0.00 H new ATOM 0 HB3 HIS A 47 11.370 3.671 -2.694 1.00 0.00 H new ATOM 0 HD1 HIS A 47 7.679 2.426 -2.903 1.00 0.00 H new ATOM 0 HD2 HIS A 47 11.356 1.706 -0.973 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.269 0.551 -1.210 1.00 0.00 H new ATOM 698 N GLN A 48 7.311 5.778 -2.873 1.00 0.00 N ATOM 699 CA GLN A 48 5.910 5.815 -3.302 1.00 0.00 C ATOM 700 C GLN A 48 5.662 6.760 -4.476 1.00 0.00 C ATOM 701 O GLN A 48 6.557 7.468 -4.937 1.00 0.00 O ATOM 702 CB GLN A 48 4.955 6.091 -2.130 1.00 0.00 C ATOM 703 CG GLN A 48 4.899 4.882 -1.192 1.00 0.00 C ATOM 704 CD GLN A 48 6.145 4.768 -0.332 1.00 0.00 C ATOM 705 OE1 GLN A 48 6.811 5.763 -0.049 1.00 0.00 O ATOM 706 NE2 GLN A 48 6.480 3.557 0.091 1.00 0.00 N ATOM 0 H GLN A 48 7.556 6.495 -2.190 1.00 0.00 H new ATOM 0 HA GLN A 48 5.687 4.815 -3.673 1.00 0.00 H new ATOM 0 HB2 GLN A 48 5.289 6.971 -1.580 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.957 6.312 -2.510 1.00 0.00 H new ATOM 0 HG2 GLN A 48 4.022 4.962 -0.550 1.00 0.00 H new ATOM 0 HG3 GLN A 48 4.781 3.972 -1.781 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.907 2.752 -0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.311 3.430 0.669 1.00 0.00 H new ATOM 715 N ASP A 49 4.405 6.740 -4.933 1.00 0.00 N ATOM 716 CA ASP A 49 3.832 7.671 -5.887 1.00 0.00 C ATOM 717 C ASP A 49 3.183 8.808 -5.090 1.00 0.00 C ATOM 718 O ASP A 49 3.892 9.670 -4.581 1.00 0.00 O ATOM 719 CB ASP A 49 2.876 6.939 -6.844 1.00 0.00 C ATOM 720 CG ASP A 49 2.201 7.877 -7.849 1.00 0.00 C ATOM 721 OD1 ASP A 49 2.785 8.944 -8.133 1.00 0.00 O ATOM 722 OD2 ASP A 49 1.099 7.508 -8.307 1.00 0.00 O ATOM 0 H ASP A 49 3.734 6.036 -4.627 1.00 0.00 H new ATOM 0 HA ASP A 49 4.591 8.110 -6.535 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.430 6.173 -7.386 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.110 6.427 -6.262 1.00 0.00 H new ATOM 727 N CYS A 50 1.850 8.819 -4.983 1.00 0.00 N ATOM 728 CA CYS A 50 1.060 9.911 -4.429 1.00 0.00 C ATOM 729 C CYS A 50 0.238 9.525 -3.208 1.00 0.00 C ATOM 730 O CYS A 50 0.031 8.347 -2.929 1.00 0.00 O ATOM 731 CB CYS A 50 0.107 10.404 -5.511 1.00 0.00 C ATOM 732 SG CYS A 50 -1.040 9.146 -6.100 1.00 0.00 S ATOM 0 H CYS A 50 1.275 8.036 -5.293 1.00 0.00 H new ATOM 0 HA CYS A 50 1.763 10.678 -4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.463 11.248 -5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.690 10.774 -6.354 1.00 0.00 H new ATOM 737 N VAL A 51 -0.237 10.562 -2.508 1.00 0.00 N ATOM 738 CA VAL A 51 -1.155 10.501 -1.378 1.00 0.00 C ATOM 739 C VAL A 51 -2.131 11.676 -1.521 1.00 0.00 C ATOM 740 O VAL A 51 -2.102 12.372 -2.531 1.00 0.00 O ATOM 741 CB VAL A 51 -0.378 10.539 -0.047 1.00 0.00 C ATOM 742 CG1 VAL A 51 0.714 9.458 -0.011 1.00 0.00 C ATOM 743 CG2 VAL A 51 0.207 11.934 0.220 1.00 0.00 C ATOM 0 H VAL A 51 0.029 11.521 -2.733 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.714 9.566 -1.372 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.084 10.322 0.754 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.245 9.509 0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.256 8.475 -0.119 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.416 9.623 -0.828 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.749 11.927 1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.889 12.203 -0.587 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.601 12.664 0.270 1.00 0.00 H new ATOM 753 N CYS A 52 -2.994 11.909 -0.532 1.00 0.00 N ATOM 754 CA CYS A 52 -4.100 12.861 -0.632 1.00 0.00 C ATOM 755 C CYS A 52 -3.660 14.309 -0.867 1.00 0.00 C ATOM 756 O CYS A 52 -2.570 14.714 -0.463 1.00 0.00 O ATOM 757 CB CYS A 52 -4.959 12.796 0.632 1.00 0.00 C ATOM 758 SG CYS A 52 -5.464 11.147 1.153 1.00 0.00 S ATOM 0 H CYS A 52 -2.944 11.437 0.371 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.671 12.562 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -4.406 13.261 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.855 13.396 0.471 1.00 0.00 H new ATOM 763 N GLU A 53 -4.544 15.103 -1.485 1.00 0.00 N ATOM 764 CA GLU A 53 -4.374 16.544 -1.625 1.00 0.00 C ATOM 765 C GLU A 53 -4.408 17.238 -0.263 1.00 0.00 C ATOM 766 O GLU A 53 -5.045 16.755 0.674 1.00 0.00 O ATOM 767 CB GLU A 53 -5.435 17.142 -2.563 1.00 0.00 C ATOM 768 CG GLU A 53 -6.863 17.064 -1.992 1.00 0.00 C ATOM 769 CD GLU A 53 -7.887 17.757 -2.885 1.00 0.00 C ATOM 770 OE1 GLU A 53 -7.578 18.872 -3.359 1.00 0.00 O ATOM 771 OE2 GLU A 53 -8.966 17.157 -3.084 1.00 0.00 O ATOM 0 H GLU A 53 -5.405 14.753 -1.905 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.394 16.716 -2.070 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.187 18.184 -2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.403 16.618 -3.518 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.144 16.018 -1.866 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.881 17.520 -1.002 1.00 0.00 H new ATOM 778 N GLU A 54 -3.763 18.402 -0.159 1.00 0.00 N ATOM 779 CA GLU A 54 -3.879 19.225 1.033 1.00 0.00 C ATOM 780 C GLU A 54 -5.341 19.606 1.250 1.00 0.00 C ATOM 781 O GLU A 54 -6.042 19.962 0.306 1.00 0.00 O ATOM 782 CB GLU A 54 -2.991 20.469 0.917 1.00 0.00 C ATOM 783 CG GLU A 54 -1.505 20.096 0.954 1.00 0.00 C ATOM 784 CD GLU A 54 -0.619 21.309 0.690 1.00 0.00 C ATOM 785 OE1 GLU A 54 -0.571 22.181 1.583 1.00 0.00 O ATOM 786 OE2 GLU A 54 -0.014 21.339 -0.403 1.00 0.00 O ATOM 0 H GLU A 54 -3.160 18.789 -0.885 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.536 18.657 1.898 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.214 20.993 -0.013 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.216 21.157 1.732 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.260 19.669 1.927 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.303 19.327 0.208 1.00 0.00 H new ATOM 793 N GLY A 55 -5.796 19.477 2.496 1.00 0.00 N ATOM 794 CA GLY A 55 -7.197 19.604 2.864 1.00 0.00 C ATOM 795 C GLY A 55 -7.809 18.223 3.079 1.00 0.00 C ATOM 796 O GLY A 55 -8.698 18.071 3.919 1.00 0.00 O ATOM 0 H GLY A 55 -5.186 19.278 3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.290 20.197 3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.740 20.133 2.081 1.00 0.00 H new ATOM 800 N PHE A 56 -7.337 17.215 2.338 1.00 0.00 N ATOM 801 CA PHE A 56 -7.722 15.828 2.537 1.00 0.00 C ATOM 802 C PHE A 56 -6.635 15.143 3.362 1.00 0.00 C ATOM 803 O PHE A 56 -5.498 15.606 3.420 1.00 0.00 O ATOM 804 CB PHE A 56 -7.938 15.135 1.185 1.00 0.00 C ATOM 805 CG PHE A 56 -9.165 15.538 0.379 1.00 0.00 C ATOM 806 CD1 PHE A 56 -10.039 16.559 0.801 1.00 0.00 C ATOM 807 CD2 PHE A 56 -9.476 14.806 -0.784 1.00 0.00 C ATOM 808 CE1 PHE A 56 -11.238 16.799 0.109 1.00 0.00 C ATOM 809 CE2 PHE A 56 -10.688 15.026 -1.459 1.00 0.00 C ATOM 810 CZ PHE A 56 -11.569 16.024 -1.015 1.00 0.00 C ATOM 0 H PHE A 56 -6.671 17.348 1.577 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.667 15.767 3.077 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -7.057 15.315 0.570 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.989 14.061 1.362 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.786 17.161 1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -8.778 14.071 -1.159 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.906 17.580 0.441 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.942 14.426 -2.321 1.00 0.00 H new ATOM 0 HZ PHE A 56 -12.499 16.196 -1.536 1.00 0.00 H new ATOM 820 N TYR A 57 -7.008 14.061 4.042 1.00 0.00 N ATOM 821 CA TYR A 57 -6.146 13.272 4.903 1.00 0.00 C ATOM 822 C TYR A 57 -6.401 11.815 4.533 1.00 0.00 C ATOM 823 O TYR A 57 -7.492 11.499 4.052 1.00 0.00 O ATOM 824 CB TYR A 57 -6.504 13.545 6.370 1.00 0.00 C ATOM 825 CG TYR A 57 -6.109 14.923 6.881 1.00 0.00 C ATOM 826 CD1 TYR A 57 -6.822 16.069 6.481 1.00 0.00 C ATOM 827 CD2 TYR A 57 -5.081 15.050 7.833 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.482 17.333 6.991 1.00 0.00 C ATOM 829 CE2 TYR A 57 -4.738 16.313 8.342 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.432 17.456 7.916 1.00 0.00 C ATOM 831 OH TYR A 57 -5.102 18.675 8.425 1.00 0.00 O ATOM 0 H TYR A 57 -7.961 13.699 4.003 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.092 13.520 4.776 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.580 13.422 6.495 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.022 12.791 6.993 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.636 15.976 5.777 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.553 14.172 8.174 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.027 18.209 6.672 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.939 16.405 9.063 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.354 18.577 9.051 1.00 0.00 H new ATOM 841 N ARG A 58 -5.442 10.908 4.747 1.00 0.00 N ATOM 842 CA ARG A 58 -5.576 9.557 4.198 1.00 0.00 C ATOM 843 C ARG A 58 -6.493 8.647 5.021 1.00 0.00 C ATOM 844 O ARG A 58 -6.327 7.431 5.003 1.00 0.00 O ATOM 845 CB ARG A 58 -4.171 8.954 3.979 1.00 0.00 C ATOM 846 CG ARG A 58 -3.264 8.859 5.218 1.00 0.00 C ATOM 847 CD ARG A 58 -3.840 7.974 6.327 1.00 0.00 C ATOM 848 NE ARG A 58 -2.844 7.609 7.333 1.00 0.00 N ATOM 849 CZ ARG A 58 -3.161 7.029 8.499 1.00 0.00 C ATOM 850 NH1 ARG A 58 -4.443 6.842 8.851 1.00 0.00 N ATOM 851 NH2 ARG A 58 -2.178 6.627 9.309 1.00 0.00 N ATOM 0 H ARG A 58 -4.589 11.077 5.280 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.079 9.634 3.234 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.290 7.952 3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -3.657 9.551 3.225 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.292 8.467 4.918 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.095 9.861 5.613 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.665 8.497 6.811 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.253 7.067 5.885 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.862 7.805 7.138 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.192 7.143 8.228 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.668 6.399 9.742 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.205 6.763 9.036 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.401 6.184 10.200 1.00 0.00 H new ATOM 865 N ASN A 59 -7.574 9.201 5.576 1.00 0.00 N ATOM 866 CA ASN A 59 -8.621 8.481 6.286 1.00 0.00 C ATOM 867 C ASN A 59 -8.061 7.349 7.167 1.00 0.00 C ATOM 868 O ASN A 59 -6.928 7.412 7.653 1.00 0.00 O ATOM 869 CB ASN A 59 -9.616 7.982 5.228 1.00 0.00 C ATOM 870 CG ASN A 59 -11.058 8.005 5.720 1.00 0.00 C ATOM 871 OD1 ASN A 59 -11.384 7.344 6.703 1.00 0.00 O ATOM 872 ND2 ASN A 59 -11.912 8.761 5.038 1.00 0.00 N ATOM 0 H ASN A 59 -7.746 10.206 5.538 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.128 9.140 6.991 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.531 8.601 4.335 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.352 6.965 4.937 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.890 8.811 5.324 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.590 9.291 4.228 1.00 0.00 H new ATOM 879 N LYS A 60 -8.855 6.297 7.357 1.00 0.00 N ATOM 880 CA LYS A 60 -8.396 5.059 7.961 1.00 0.00 C ATOM 881 C LYS A 60 -7.443 4.338 6.995 1.00 0.00 C ATOM 882 O LYS A 60 -6.453 3.747 7.421 1.00 0.00 O ATOM 883 CB LYS A 60 -9.613 4.204 8.343 1.00 0.00 C ATOM 884 CG LYS A 60 -10.486 3.779 7.147 1.00 0.00 C ATOM 885 CD LYS A 60 -11.763 3.057 7.597 1.00 0.00 C ATOM 886 CE LYS A 60 -12.741 3.943 8.382 1.00 0.00 C ATOM 887 NZ LYS A 60 -13.129 5.155 7.637 1.00 0.00 N ATOM 0 H LYS A 60 -9.840 6.285 7.093 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.835 5.258 8.874 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.267 3.310 8.862 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -10.229 4.763 9.048 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.754 4.659 6.562 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.911 3.124 6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -12.273 2.662 6.718 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -11.486 2.203 8.216 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -13.635 3.367 8.623 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.284 4.233 9.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.901 5.639 8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.311 5.793 7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.449 4.889 6.684 1.00 0.00 H new ATOM 901 N ASP A 61 -7.757 4.376 5.692 1.00 0.00 N ATOM 902 CA ASP A 61 -7.029 3.655 4.655 1.00 0.00 C ATOM 903 C ASP A 61 -7.161 4.361 3.301 1.00 0.00 C ATOM 904 O ASP A 61 -7.869 3.898 2.412 1.00 0.00 O ATOM 905 CB ASP A 61 -7.527 2.204 4.592 1.00 0.00 C ATOM 906 CG ASP A 61 -6.736 1.374 3.584 1.00 0.00 C ATOM 907 OD1 ASP A 61 -5.489 1.436 3.655 1.00 0.00 O ATOM 908 OD2 ASP A 61 -7.389 0.679 2.777 1.00 0.00 O ATOM 0 H ASP A 61 -8.540 4.921 5.330 1.00 0.00 H new ATOM 0 HA ASP A 61 -5.968 3.643 4.904 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.446 1.749 5.579 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -8.583 2.194 4.322 1.00 0.00 H new ATOM 913 N ASP A 62 -6.465 5.491 3.161 1.00 0.00 N ATOM 914 CA ASP A 62 -6.380 6.356 1.985 1.00 0.00 C ATOM 915 C ASP A 62 -7.708 6.625 1.264 1.00 0.00 C ATOM 916 O ASP A 62 -7.730 6.915 0.070 1.00 0.00 O ATOM 917 CB ASP A 62 -5.288 5.826 1.044 1.00 0.00 C ATOM 918 CG ASP A 62 -4.806 6.888 0.057 1.00 0.00 C ATOM 919 OD1 ASP A 62 -4.336 7.940 0.544 1.00 0.00 O ATOM 920 OD2 ASP A 62 -4.888 6.616 -1.160 1.00 0.00 O ATOM 0 H ASP A 62 -5.901 5.853 3.930 1.00 0.00 H new ATOM 0 HA ASP A 62 -6.104 7.346 2.347 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -4.443 5.472 1.635 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.672 4.968 0.492 1.00 0.00 H new ATOM 925 N LYS A 63 -8.820 6.645 2.002 1.00 0.00 N ATOM 926 CA LYS A 63 -10.100 7.100 1.476 1.00 0.00 C ATOM 927 C LYS A 63 -10.091 8.632 1.550 1.00 0.00 C ATOM 928 O LYS A 63 -10.770 9.225 2.387 1.00 0.00 O ATOM 929 CB LYS A 63 -11.260 6.453 2.252 1.00 0.00 C ATOM 930 CG LYS A 63 -11.141 4.928 2.412 1.00 0.00 C ATOM 931 CD LYS A 63 -10.890 4.164 1.104 1.00 0.00 C ATOM 932 CE LYS A 63 -12.026 4.349 0.092 1.00 0.00 C ATOM 933 NZ LYS A 63 -11.790 3.550 -1.124 1.00 0.00 N ATOM 0 H LYS A 63 -8.854 6.347 2.977 1.00 0.00 H new ATOM 0 HA LYS A 63 -10.248 6.798 0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.318 6.907 3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.195 6.681 1.741 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.328 4.711 3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.057 4.551 2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -9.954 4.504 0.661 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.772 3.103 1.323 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.973 4.055 0.546 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.113 5.403 -0.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.574 3.694 -1.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -10.898 3.848 -1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.731 2.543 -0.872 1.00 0.00 H new ATOM 947 N CYS A 64 -9.250 9.245 0.710 1.00 0.00 N ATOM 948 CA CYS A 64 -8.895 10.662 0.733 1.00 0.00 C ATOM 949 C CYS A 64 -10.083 11.622 0.806 1.00 0.00 C ATOM 950 O CYS A 64 -10.698 11.920 -0.214 1.00 0.00 O ATOM 951 CB CYS A 64 -8.025 11.025 -0.482 1.00 0.00 C ATOM 952 SG CYS A 64 -6.371 10.306 -0.516 1.00 0.00 S ATOM 0 H CYS A 64 -8.777 8.739 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.339 10.792 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.552 10.717 -1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.929 12.110 -0.523 1.00 0.00 H new ATOM 957 N VAL A 65 -10.342 12.155 2.003 1.00 0.00 N ATOM 958 CA VAL A 65 -11.258 13.252 2.292 1.00 0.00 C ATOM 959 C VAL A 65 -10.716 13.916 3.561 1.00 0.00 C ATOM 960 O VAL A 65 -9.759 13.416 4.154 1.00 0.00 O ATOM 961 CB VAL A 65 -12.726 12.804 2.460 1.00 0.00 C ATOM 962 CG1 VAL A 65 -13.376 12.396 1.133 1.00 0.00 C ATOM 963 CG2 VAL A 65 -12.899 11.673 3.472 1.00 0.00 C ATOM 0 H VAL A 65 -9.887 11.807 2.847 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.294 13.945 1.451 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.236 13.687 2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -14.407 12.090 1.312 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.362 13.242 0.446 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.822 11.565 0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -13.953 11.406 3.542 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -12.325 10.804 3.148 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.542 12.001 4.448 1.00 0.00 H new ATOM 973 N SER A 66 -11.285 15.043 3.987 1.00 0.00 N ATOM 974 CA SER A 66 -10.857 15.710 5.206 1.00 0.00 C ATOM 975 C SER A 66 -11.020 14.812 6.435 1.00 0.00 C ATOM 976 O SER A 66 -12.038 14.137 6.583 1.00 0.00 O ATOM 977 CB SER A 66 -11.647 17.004 5.365 1.00 0.00 C ATOM 978 OG SER A 66 -11.481 17.769 4.187 1.00 0.00 O ATOM 0 H SER A 66 -12.048 15.512 3.499 1.00 0.00 H new ATOM 0 HA SER A 66 -9.794 15.937 5.126 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.702 16.787 5.532 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.294 17.561 6.233 1.00 0.00 H new ATOM 0 HG SER A 66 -10.526 17.919 4.026 1.00 0.00 H new ATOM 984 N ALA A 67 -10.024 14.845 7.330 1.00 0.00 N ATOM 985 CA ALA A 67 -9.946 14.009 8.523 1.00 0.00 C ATOM 986 C ALA A 67 -11.254 13.985 9.314 1.00 0.00 C ATOM 987 O ALA A 67 -11.613 12.943 9.849 1.00 0.00 O ATOM 988 CB ALA A 67 -8.789 14.471 9.411 1.00 0.00 C ATOM 0 H ALA A 67 -9.228 15.476 7.236 1.00 0.00 H new ATOM 0 HA ALA A 67 -9.764 12.987 8.190 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -8.738 13.841 10.299 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -7.853 14.394 8.858 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -8.950 15.507 9.709 1.00 0.00 H new ATOM 994 N GLU A 68 -11.975 15.109 9.358 1.00 0.00 N ATOM 995 CA GLU A 68 -13.310 15.225 9.936 1.00 0.00 C ATOM 996 C GLU A 68 -14.176 13.992 9.639 1.00 0.00 C ATOM 997 O GLU A 68 -14.765 13.413 10.552 1.00 0.00 O ATOM 998 CB GLU A 68 -13.979 16.491 9.385 1.00 0.00 C ATOM 999 CG GLU A 68 -13.254 17.770 9.828 1.00 0.00 C ATOM 1000 CD GLU A 68 -13.790 18.982 9.077 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -13.367 19.149 7.912 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -14.615 19.708 9.672 1.00 0.00 O ATOM 0 H GLU A 68 -11.631 15.991 8.979 1.00 0.00 H new ATOM 0 HA GLU A 68 -13.213 15.290 11.020 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -13.998 16.445 8.296 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.015 16.528 9.721 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -13.384 17.914 10.901 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -12.184 17.668 9.647 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.231 13.583 8.366 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.973 12.399 7.942 1.00 0.00 C ATOM 1011 C ASP A 69 -14.558 11.195 8.781 1.00 0.00 C ATOM 1012 O ASP A 69 -15.385 10.520 9.383 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.683 12.108 6.463 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.221 10.740 6.046 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -16.455 10.644 5.878 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -14.386 9.816 5.905 1.00 0.00 O ATOM 0 H ASP A 69 -13.760 14.068 7.602 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.039 12.584 8.077 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -15.135 12.882 5.843 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.608 12.146 6.287 1.00 0.00 H new ATOM 1021 N CYS A 70 -13.257 10.929 8.787 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.656 9.773 9.421 1.00 0.00 C ATOM 1023 C CYS A 70 -12.877 9.801 10.934 1.00 0.00 C ATOM 1024 O CYS A 70 -13.327 8.814 11.519 1.00 0.00 O ATOM 1025 CB CYS A 70 -11.176 9.761 9.061 1.00 0.00 C ATOM 1026 SG CYS A 70 -10.245 8.483 9.922 1.00 0.00 S ATOM 0 H CYS A 70 -12.573 11.535 8.334 1.00 0.00 H new ATOM 0 HA CYS A 70 -13.124 8.856 9.063 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -11.072 9.615 7.986 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.744 10.735 9.294 1.00 0.00 H new ATOM 1031 N GLU A 71 -12.592 10.949 11.559 1.00 0.00 N ATOM 1032 CA GLU A 71 -12.852 11.222 12.966 1.00 0.00 C ATOM 1033 C GLU A 71 -14.278 10.799 13.320 1.00 0.00 C ATOM 1034 O GLU A 71 -14.478 9.927 14.164 1.00 0.00 O ATOM 1035 CB GLU A 71 -12.642 12.716 13.248 1.00 0.00 C ATOM 1036 CG GLU A 71 -11.178 13.152 13.087 1.00 0.00 C ATOM 1037 CD GLU A 71 -11.065 14.666 12.914 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -11.891 15.380 13.522 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -10.170 15.082 12.148 1.00 0.00 O ATOM 0 H GLU A 71 -12.159 11.737 11.077 1.00 0.00 H new ATOM 0 HA GLU A 71 -12.159 10.651 13.584 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.267 13.300 12.572 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -12.974 12.940 14.262 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -10.605 12.840 13.960 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -10.740 12.652 12.223 1.00 0.00 H new ATOM 1046 N LEU A 72 -15.264 11.403 12.649 1.00 0.00 N ATOM 1047 CA LEU A 72 -16.668 11.092 12.877 1.00 0.00 C ATOM 1048 C LEU A 72 -16.928 9.602 12.648 1.00 0.00 C ATOM 1049 O LEU A 72 -17.542 8.946 13.486 1.00 0.00 O ATOM 1050 CB LEU A 72 -17.554 11.952 11.962 1.00 0.00 C ATOM 1051 CG LEU A 72 -17.517 13.451 12.309 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -18.130 14.251 11.155 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -18.290 13.758 13.598 1.00 0.00 C ATOM 0 H LEU A 72 -15.107 12.117 11.937 1.00 0.00 H new ATOM 0 HA LEU A 72 -16.918 11.323 13.913 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -17.234 11.818 10.929 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -18.583 11.597 12.026 1.00 0.00 H new ATOM 0 HG LEU A 72 -16.476 13.733 12.464 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -18.106 15.314 11.396 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -17.558 14.072 10.244 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -19.162 13.937 11.002 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -18.239 14.827 13.807 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -19.332 13.461 13.477 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -17.849 13.205 14.427 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.451 9.070 11.518 1.00 0.00 N ATOM 1066 CA ASP A 73 -16.716 7.711 11.061 1.00 0.00 C ATOM 1067 C ASP A 73 -16.420 6.647 12.119 1.00 0.00 C ATOM 1068 O ASP A 73 -17.098 5.623 12.142 1.00 0.00 O ATOM 1069 CB ASP A 73 -15.928 7.418 9.781 1.00 0.00 C ATOM 1070 CG ASP A 73 -16.270 6.041 9.226 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -17.349 5.928 8.607 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -15.438 5.131 9.424 1.00 0.00 O ATOM 0 H ASP A 73 -15.852 9.593 10.880 1.00 0.00 H new ATOM 0 HA ASP A 73 -17.785 7.657 10.857 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -16.148 8.179 9.033 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -14.859 7.474 9.988 1.00 0.00 H new