USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=12 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 47 HIS : no HE2:sc= -1.15! C(o=-0.74!,f=-7.1!) USER MOD Set 1.2: A 48 GLN : amide:sc= 0.403 K(o=-0.74,f=-1.9) USER MOD Single : A 9 ASN : amide:sc= 0.56 K(o=0.56,f=-1.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 130:sc= 0.0707 USER MOD Single : A 17 SER OG : rot 21:sc= 0.651 USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= 0.194 (180deg=0.065) USER MOD Single : A 20 CYS SG : rot -38:sc= 1.07 USER MOD Single : A 22 LYS NZ :NH3+ 156:sc= 0.205 (180deg=-0.628) USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= -0.0413 (180deg=-0.303) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= 0.978 K(o=0.98,f=-2.4) USER MOD Single : A 60 LYS NZ :NH3+ 174:sc= 0.342 (180deg=0.332) USER MOD Single : A 63 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0247) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0933 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -3.276 7.198 -10.366 1.00 0.00 N ATOM 84 CA CYS A 6 -4.056 7.910 -9.362 1.00 0.00 C ATOM 85 C CYS A 6 -5.103 8.882 -9.931 1.00 0.00 C ATOM 86 O CYS A 6 -6.023 8.439 -10.613 1.00 0.00 O ATOM 87 CB CYS A 6 -3.112 8.534 -8.342 1.00 0.00 C ATOM 88 SG CYS A 6 -1.893 9.719 -8.944 1.00 0.00 S ATOM 0 HA CYS A 6 -4.682 7.180 -8.848 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.718 9.031 -7.585 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.577 7.727 -7.842 1.00 0.00 H new ATOM 93 N GLY A 7 -5.033 10.177 -9.594 1.00 0.00 N ATOM 94 CA GLY A 7 -6.034 11.168 -9.957 1.00 0.00 C ATOM 95 C GLY A 7 -7.051 11.385 -8.837 1.00 0.00 C ATOM 96 O GLY A 7 -7.686 12.437 -8.780 1.00 0.00 O ATOM 0 H GLY A 7 -4.261 10.564 -9.051 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.542 12.113 -10.189 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.552 10.847 -10.861 1.00 0.00 H new ATOM 100 N GLU A 8 -7.208 10.422 -7.921 1.00 0.00 N ATOM 101 CA GLU A 8 -8.291 10.426 -6.941 1.00 0.00 C ATOM 102 C GLU A 8 -7.968 11.327 -5.740 1.00 0.00 C ATOM 103 O GLU A 8 -8.012 10.878 -4.599 1.00 0.00 O ATOM 104 CB GLU A 8 -8.590 8.984 -6.506 1.00 0.00 C ATOM 105 CG GLU A 8 -8.939 8.080 -7.697 1.00 0.00 C ATOM 106 CD GLU A 8 -9.301 6.675 -7.229 1.00 0.00 C ATOM 107 OE1 GLU A 8 -10.462 6.502 -6.798 1.00 0.00 O ATOM 108 OE2 GLU A 8 -8.409 5.802 -7.304 1.00 0.00 O ATOM 0 H GLU A 8 -6.585 9.619 -7.842 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.184 10.845 -7.406 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.724 8.577 -5.984 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.418 8.984 -5.797 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.774 8.509 -8.251 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.093 8.032 -8.382 1.00 0.00 H new ATOM 115 N ASN A 9 -7.645 12.598 -5.997 1.00 0.00 N ATOM 116 CA ASN A 9 -7.196 13.560 -4.990 1.00 0.00 C ATOM 117 C ASN A 9 -5.913 13.064 -4.303 1.00 0.00 C ATOM 118 O ASN A 9 -5.745 13.192 -3.091 1.00 0.00 O ATOM 119 CB ASN A 9 -8.334 13.877 -3.997 1.00 0.00 C ATOM 120 CG ASN A 9 -8.030 15.071 -3.090 1.00 0.00 C ATOM 121 OD1 ASN A 9 -7.154 15.878 -3.385 1.00 0.00 O ATOM 122 ND2 ASN A 9 -8.763 15.226 -1.987 1.00 0.00 N ATOM 0 H ASN A 9 -7.690 12.995 -6.936 1.00 0.00 H new ATOM 0 HA ASN A 9 -6.941 14.501 -5.478 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.249 14.077 -4.555 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.523 12.999 -3.379 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.599 16.025 -1.374 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.487 14.546 -1.756 1.00 0.00 H new ATOM 129 N GLU A 10 -4.992 12.492 -5.090 1.00 0.00 N ATOM 130 CA GLU A 10 -3.713 11.968 -4.647 1.00 0.00 C ATOM 131 C GLU A 10 -2.620 12.669 -5.452 1.00 0.00 C ATOM 132 O GLU A 10 -2.891 13.105 -6.571 1.00 0.00 O ATOM 133 CB GLU A 10 -3.676 10.472 -4.963 1.00 0.00 C ATOM 134 CG GLU A 10 -4.766 9.649 -4.266 1.00 0.00 C ATOM 135 CD GLU A 10 -4.749 8.198 -4.734 1.00 0.00 C ATOM 136 OE1 GLU A 10 -5.206 7.972 -5.876 1.00 0.00 O ATOM 137 OE2 GLU A 10 -4.275 7.346 -3.952 1.00 0.00 O ATOM 0 H GLU A 10 -5.133 12.382 -6.094 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.567 12.131 -3.579 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.771 10.338 -6.041 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.701 10.077 -4.677 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.619 9.687 -3.187 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.743 10.088 -4.470 1.00 0.00 H new ATOM 144 N LYS A 11 -1.392 12.731 -4.930 1.00 0.00 N ATOM 145 CA LYS A 11 -0.235 13.207 -5.677 1.00 0.00 C ATOM 146 C LYS A 11 0.965 12.297 -5.434 1.00 0.00 C ATOM 147 O LYS A 11 1.058 11.657 -4.384 1.00 0.00 O ATOM 148 CB LYS A 11 0.072 14.667 -5.333 1.00 0.00 C ATOM 149 CG LYS A 11 0.567 14.860 -3.890 1.00 0.00 C ATOM 150 CD LYS A 11 1.046 16.292 -3.611 1.00 0.00 C ATOM 151 CE LYS A 11 -0.087 17.323 -3.598 1.00 0.00 C ATOM 152 NZ LYS A 11 0.426 18.676 -3.321 1.00 0.00 N ATOM 0 H LYS A 11 -1.176 12.450 -3.973 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.464 13.171 -6.742 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.827 15.045 -6.022 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.826 15.266 -5.485 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.237 14.610 -3.198 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.383 14.164 -3.695 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.558 16.315 -2.649 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.777 16.576 -4.368 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.600 17.316 -4.560 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.823 17.049 -2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.364 19.353 -3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.894 18.686 -2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.110 18.945 -4.057 1.00 0.00 H new ATOM 166 N TYR A 12 1.866 12.245 -6.421 1.00 0.00 N ATOM 167 CA TYR A 12 3.081 11.441 -6.419 1.00 0.00 C ATOM 168 C TYR A 12 4.098 12.029 -5.443 1.00 0.00 C ATOM 169 O TYR A 12 5.118 12.574 -5.854 1.00 0.00 O ATOM 170 CB TYR A 12 3.602 11.315 -7.860 1.00 0.00 C ATOM 171 CG TYR A 12 4.734 10.319 -8.024 1.00 0.00 C ATOM 172 CD1 TYR A 12 4.467 8.940 -7.937 1.00 0.00 C ATOM 173 CD2 TYR A 12 6.068 10.768 -8.082 1.00 0.00 C ATOM 174 CE1 TYR A 12 5.527 8.026 -7.815 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.126 9.848 -7.993 1.00 0.00 C ATOM 176 CZ TYR A 12 6.852 8.484 -7.802 1.00 0.00 C ATOM 177 OH TYR A 12 7.872 7.597 -7.628 1.00 0.00 O ATOM 0 H TYR A 12 1.758 12.788 -7.278 1.00 0.00 H new ATOM 0 HA TYR A 12 2.879 10.430 -6.065 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.777 11.021 -8.509 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.941 12.294 -8.199 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.448 8.584 -7.964 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.278 11.821 -8.195 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.321 6.969 -7.731 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.148 10.189 -8.071 1.00 0.00 H new ATOM 0 HH TYR A 12 8.727 8.075 -7.645 1.00 0.00 H new ATOM 187 N ASP A 13 3.798 11.932 -4.144 1.00 0.00 N ATOM 188 CA ASP A 13 4.720 12.303 -3.081 1.00 0.00 C ATOM 189 C ASP A 13 4.462 11.479 -1.822 1.00 0.00 C ATOM 190 O ASP A 13 4.400 12.054 -0.738 1.00 0.00 O ATOM 191 CB ASP A 13 4.629 13.795 -2.725 1.00 0.00 C ATOM 192 CG ASP A 13 4.954 14.739 -3.877 1.00 0.00 C ATOM 193 OD1 ASP A 13 6.155 15.044 -4.041 1.00 0.00 O ATOM 194 OD2 ASP A 13 3.990 15.159 -4.556 1.00 0.00 O ATOM 0 H ASP A 13 2.899 11.590 -3.804 1.00 0.00 H new ATOM 0 HA ASP A 13 5.721 12.098 -3.460 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.622 14.010 -2.368 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.310 14.001 -1.899 1.00 0.00 H new ATOM 199 N SER A 14 4.313 10.152 -1.910 1.00 0.00 N ATOM 200 CA SER A 14 4.102 9.386 -0.686 1.00 0.00 C ATOM 201 C SER A 14 5.225 9.636 0.313 1.00 0.00 C ATOM 202 O SER A 14 6.406 9.627 -0.060 1.00 0.00 O ATOM 203 CB SER A 14 3.961 7.879 -0.925 1.00 0.00 C ATOM 204 OG SER A 14 5.172 7.298 -1.384 1.00 0.00 O ATOM 0 H SER A 14 4.333 9.611 -2.774 1.00 0.00 H new ATOM 0 HA SER A 14 3.155 9.739 -0.279 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.653 7.392 0.001 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.173 7.700 -1.656 1.00 0.00 H new ATOM 0 HG SER A 14 5.380 6.506 -0.845 1.00 0.00 H new ATOM 210 N CYS A 15 4.842 9.837 1.579 1.00 0.00 N ATOM 211 CA CYS A 15 5.737 9.877 2.729 1.00 0.00 C ATOM 212 C CYS A 15 6.211 8.452 2.939 1.00 0.00 C ATOM 213 O CYS A 15 5.812 7.762 3.872 1.00 0.00 O ATOM 214 CB CYS A 15 5.033 10.485 3.944 1.00 0.00 C ATOM 215 SG CYS A 15 5.224 12.285 4.136 1.00 0.00 S ATOM 0 H CYS A 15 3.865 9.981 1.834 1.00 0.00 H new ATOM 0 HA CYS A 15 6.600 10.523 2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.970 10.254 3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.411 9.998 4.843 1.00 0.00 H new ATOM 220 N GLY A 16 7.011 7.969 1.990 1.00 0.00 N ATOM 221 CA GLY A 16 7.355 6.566 1.927 1.00 0.00 C ATOM 222 C GLY A 16 6.172 5.802 1.355 1.00 0.00 C ATOM 223 O GLY A 16 6.233 5.277 0.245 1.00 0.00 O ATOM 0 H GLY A 16 7.430 8.539 1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.237 6.420 1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.602 6.192 2.921 1.00 0.00 H new ATOM 227 N SER A 17 5.068 5.756 2.092 1.00 0.00 N ATOM 228 CA SER A 17 3.888 4.993 1.737 1.00 0.00 C ATOM 229 C SER A 17 2.702 5.569 2.524 1.00 0.00 C ATOM 230 O SER A 17 2.848 6.616 3.153 1.00 0.00 O ATOM 231 CB SER A 17 4.168 3.522 2.077 1.00 0.00 C ATOM 232 OG SER A 17 4.986 2.936 1.083 1.00 0.00 O ATOM 0 H SER A 17 4.971 6.262 2.973 1.00 0.00 H new ATOM 0 HA SER A 17 3.645 5.054 0.676 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.658 3.453 3.048 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.229 2.974 2.154 1.00 0.00 H new ATOM 0 HG SER A 17 5.466 3.639 0.598 1.00 0.00 H new ATOM 238 N LYS A 18 1.550 4.892 2.539 1.00 0.00 N ATOM 239 CA LYS A 18 0.435 5.244 3.416 1.00 0.00 C ATOM 240 C LYS A 18 0.749 4.813 4.856 1.00 0.00 C ATOM 241 O LYS A 18 0.075 3.950 5.411 1.00 0.00 O ATOM 242 CB LYS A 18 -0.850 4.572 2.907 1.00 0.00 C ATOM 243 CG LYS A 18 -1.216 5.031 1.492 1.00 0.00 C ATOM 244 CD LYS A 18 -2.621 4.563 1.091 1.00 0.00 C ATOM 245 CE LYS A 18 -2.752 3.034 1.073 1.00 0.00 C ATOM 246 NZ LYS A 18 -4.051 2.609 0.520 1.00 0.00 N ATOM 0 H LYS A 18 1.367 4.085 1.943 1.00 0.00 H new ATOM 0 HA LYS A 18 0.287 6.324 3.409 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.721 3.490 2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.672 4.800 3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.165 6.118 1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.486 4.641 0.782 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.350 4.978 1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.863 4.956 0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.945 2.606 0.479 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.642 2.647 2.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.952 1.670 0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.756 2.565 1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.363 3.293 -0.199 1.00 0.00 H new ATOM 260 N GLU A 19 1.812 5.377 5.433 1.00 0.00 N ATOM 261 CA GLU A 19 2.232 5.130 6.805 1.00 0.00 C ATOM 262 C GLU A 19 1.584 6.163 7.745 1.00 0.00 C ATOM 263 O GLU A 19 0.383 6.405 7.677 1.00 0.00 O ATOM 264 CB GLU A 19 3.774 5.020 6.863 1.00 0.00 C ATOM 265 CG GLU A 19 4.572 6.031 6.021 1.00 0.00 C ATOM 266 CD GLU A 19 4.194 7.491 6.251 1.00 0.00 C ATOM 267 OE1 GLU A 19 3.080 7.865 5.829 1.00 0.00 O ATOM 268 OE2 GLU A 19 5.007 8.204 6.873 1.00 0.00 O ATOM 0 H GLU A 19 2.417 6.035 4.942 1.00 0.00 H new ATOM 0 HA GLU A 19 1.873 4.169 7.173 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.083 5.124 7.903 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.056 4.016 6.546 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.633 5.906 6.237 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.432 5.795 4.966 1.00 0.00 H new ATOM 275 N CYS A 20 2.383 6.804 8.599 1.00 0.00 N ATOM 276 CA CYS A 20 1.962 7.739 9.635 1.00 0.00 C ATOM 277 C CYS A 20 1.601 9.131 9.102 1.00 0.00 C ATOM 278 O CYS A 20 1.308 10.027 9.892 1.00 0.00 O ATOM 279 CB CYS A 20 3.123 7.879 10.611 1.00 0.00 C ATOM 280 SG CYS A 20 4.494 8.801 9.895 1.00 0.00 S ATOM 0 H CYS A 20 3.395 6.676 8.583 1.00 0.00 H new ATOM 0 HA CYS A 20 1.058 7.342 10.098 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.779 8.383 11.514 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.468 6.889 10.910 1.00 0.00 H new ATOM 0 HG CYS A 20 4.625 8.481 8.642 1.00 0.00 H new ATOM 285 N ASP A 21 1.643 9.348 7.787 1.00 0.00 N ATOM 286 CA ASP A 21 1.343 10.638 7.187 1.00 0.00 C ATOM 287 C ASP A 21 -0.172 10.837 7.094 1.00 0.00 C ATOM 288 O ASP A 21 -0.828 10.142 6.324 1.00 0.00 O ATOM 289 CB ASP A 21 2.019 10.704 5.816 1.00 0.00 C ATOM 290 CG ASP A 21 1.709 11.970 5.031 1.00 0.00 C ATOM 291 OD1 ASP A 21 1.460 13.015 5.667 1.00 0.00 O ATOM 292 OD2 ASP A 21 1.715 11.861 3.786 1.00 0.00 O ATOM 0 H ASP A 21 1.888 8.627 7.109 1.00 0.00 H new ATOM 0 HA ASP A 21 1.731 11.448 7.804 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.098 10.628 5.951 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.709 9.840 5.228 1.00 0.00 H new ATOM 297 N LYS A 22 -0.718 11.783 7.864 1.00 0.00 N ATOM 298 CA LYS A 22 -2.122 12.193 7.873 1.00 0.00 C ATOM 299 C LYS A 22 -3.126 11.034 7.756 1.00 0.00 C ATOM 300 O LYS A 22 -4.174 11.149 7.116 1.00 0.00 O ATOM 301 CB LYS A 22 -2.344 13.297 6.830 1.00 0.00 C ATOM 302 CG LYS A 22 -1.467 14.516 7.140 1.00 0.00 C ATOM 303 CD LYS A 22 -1.779 15.663 6.176 1.00 0.00 C ATOM 304 CE LYS A 22 -0.978 16.910 6.572 1.00 0.00 C ATOM 305 NZ LYS A 22 -1.300 18.065 5.716 1.00 0.00 N ATOM 0 H LYS A 22 -0.160 12.311 8.534 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.333 12.601 8.861 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.110 12.917 5.835 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.394 13.590 6.821 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.636 14.841 8.167 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.415 14.243 7.061 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.531 15.370 5.156 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.846 15.885 6.194 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.186 17.160 7.612 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.088 16.693 6.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.083 18.946 6.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.734 18.020 4.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.311 18.046 5.473 1.00 0.00 H new ATOM 319 N LYS A 23 -2.854 9.939 8.469 1.00 0.00 N ATOM 320 CA LYS A 23 -3.762 8.810 8.648 1.00 0.00 C ATOM 321 C LYS A 23 -4.823 9.151 9.694 1.00 0.00 C ATOM 322 O LYS A 23 -4.991 8.459 10.693 1.00 0.00 O ATOM 323 CB LYS A 23 -2.978 7.514 8.939 1.00 0.00 C ATOM 324 CG LYS A 23 -1.624 7.696 9.642 1.00 0.00 C ATOM 325 CD LYS A 23 -1.673 8.401 11.011 1.00 0.00 C ATOM 326 CE LYS A 23 -2.252 7.516 12.116 1.00 0.00 C ATOM 327 NZ LYS A 23 -1.412 6.337 12.367 1.00 0.00 N ATOM 0 H LYS A 23 -1.965 9.812 8.953 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.301 8.617 7.720 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.601 6.865 9.554 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.810 6.994 7.996 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.169 6.714 9.775 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.967 8.265 8.984 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.666 8.711 11.291 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.273 9.307 10.926 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.348 8.096 13.034 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.255 7.195 11.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.662 5.923 13.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.568 5.634 11.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.411 6.619 12.374 1.00 0.00 H new ATOM 341 N CYS A 24 -5.558 10.238 9.445 1.00 0.00 N ATOM 342 CA CYS A 24 -6.579 10.754 10.345 1.00 0.00 C ATOM 343 C CYS A 24 -5.992 11.099 11.719 1.00 0.00 C ATOM 344 O CYS A 24 -5.588 12.240 11.937 1.00 0.00 O ATOM 345 CB CYS A 24 -7.782 9.800 10.389 1.00 0.00 C ATOM 346 SG CYS A 24 -8.941 10.074 11.742 1.00 0.00 S ATOM 0 H CYS A 24 -5.454 10.791 8.594 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.958 11.700 9.959 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.324 9.883 9.447 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.410 8.777 10.454 1.00 0.00 H new ATOM 351 N LYS A 25 -5.927 10.127 12.629 1.00 0.00 N ATOM 352 CA LYS A 25 -5.436 10.263 13.991 1.00 0.00 C ATOM 353 C LYS A 25 -5.377 8.859 14.575 1.00 0.00 C ATOM 354 O LYS A 25 -4.405 8.145 14.349 1.00 0.00 O ATOM 355 CB LYS A 25 -6.322 11.230 14.808 1.00 0.00 C ATOM 356 CG LYS A 25 -5.999 11.324 16.313 1.00 0.00 C ATOM 357 CD LYS A 25 -4.491 11.354 16.581 1.00 0.00 C ATOM 358 CE LYS A 25 -4.184 11.438 18.078 1.00 0.00 C ATOM 359 NZ LYS A 25 -2.736 11.307 18.325 1.00 0.00 N ATOM 0 H LYS A 25 -6.232 9.176 12.420 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.441 10.708 14.018 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.236 12.226 14.374 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.362 10.922 14.697 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.457 12.223 16.726 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.442 10.473 16.832 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.029 10.459 16.164 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.047 12.209 16.070 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.540 12.389 18.474 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.720 10.651 18.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.551 11.367 19.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.404 10.389 17.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.230 12.073 17.836 1.00 0.00 H new ATOM 615 N VAL A 43 8.875 9.954 9.512 1.00 0.00 N ATOM 616 CA VAL A 43 8.995 9.515 8.114 1.00 0.00 C ATOM 617 C VAL A 43 8.329 10.553 7.198 1.00 0.00 C ATOM 618 O VAL A 43 7.404 10.258 6.450 1.00 0.00 O ATOM 619 CB VAL A 43 8.466 8.075 7.898 1.00 0.00 C ATOM 620 CG1 VAL A 43 8.903 7.505 6.541 1.00 0.00 C ATOM 621 CG2 VAL A 43 8.983 7.122 8.987 1.00 0.00 C ATOM 0 HA VAL A 43 10.051 9.460 7.849 1.00 0.00 H new ATOM 0 HB VAL A 43 7.379 8.145 7.938 1.00 0.00 H new ATOM 0 HG11 VAL A 43 8.512 6.494 6.428 1.00 0.00 H new ATOM 0 HG12 VAL A 43 8.516 8.135 5.740 1.00 0.00 H new ATOM 0 HG13 VAL A 43 9.992 7.481 6.490 1.00 0.00 H new ATOM 0 HG21 VAL A 43 8.594 6.120 8.808 1.00 0.00 H new ATOM 0 HG22 VAL A 43 10.072 7.099 8.963 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.649 7.471 9.964 1.00 0.00 H new ATOM 631 N ARG A 44 8.825 11.793 7.228 1.00 0.00 N ATOM 632 CA ARG A 44 8.258 12.936 6.522 1.00 0.00 C ATOM 633 C ARG A 44 8.762 13.004 5.069 1.00 0.00 C ATOM 634 O ARG A 44 8.628 14.029 4.400 1.00 0.00 O ATOM 635 CB ARG A 44 8.571 14.193 7.361 1.00 0.00 C ATOM 636 CG ARG A 44 8.085 15.544 6.814 1.00 0.00 C ATOM 637 CD ARG A 44 6.619 15.531 6.361 1.00 0.00 C ATOM 638 NE ARG A 44 6.239 16.805 5.738 1.00 0.00 N ATOM 639 CZ ARG A 44 6.578 17.178 4.495 1.00 0.00 C ATOM 640 NH1 ARG A 44 7.382 16.415 3.743 1.00 0.00 N ATOM 641 NH2 ARG A 44 6.107 18.330 4.004 1.00 0.00 N ATOM 0 H ARG A 44 9.660 12.032 7.763 1.00 0.00 H new ATOM 0 HA ARG A 44 7.176 12.848 6.423 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.137 14.054 8.351 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.652 14.251 7.492 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.212 16.305 7.584 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.714 15.833 5.972 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.463 14.717 5.653 1.00 0.00 H new ATOM 0 HD3 ARG A 44 5.974 15.336 7.218 1.00 0.00 H new ATOM 0 HE ARG A 44 5.677 17.453 6.290 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.745 15.537 4.114 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.631 16.712 2.799 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.496 18.915 4.574 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.359 18.623 3.060 1.00 0.00 H new ATOM 655 N VAL A 45 9.326 11.907 4.553 1.00 0.00 N ATOM 656 CA VAL A 45 9.908 11.820 3.221 1.00 0.00 C ATOM 657 C VAL A 45 8.812 11.734 2.155 1.00 0.00 C ATOM 658 O VAL A 45 8.723 10.748 1.431 1.00 0.00 O ATOM 659 CB VAL A 45 10.894 10.632 3.154 1.00 0.00 C ATOM 660 CG1 VAL A 45 12.144 10.936 3.989 1.00 0.00 C ATOM 661 CG2 VAL A 45 10.298 9.296 3.632 1.00 0.00 C ATOM 0 H VAL A 45 9.389 11.031 5.072 1.00 0.00 H new ATOM 0 HA VAL A 45 10.474 12.728 3.013 1.00 0.00 H new ATOM 0 HB VAL A 45 11.141 10.516 2.099 1.00 0.00 H new ATOM 0 HG11 VAL A 45 12.832 10.092 3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 45 12.633 11.829 3.600 1.00 0.00 H new ATOM 0 HG13 VAL A 45 11.856 11.103 5.027 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.052 8.513 3.554 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.979 9.391 4.670 1.00 0.00 H new ATOM 0 HG23 VAL A 45 9.440 9.037 3.011 1.00 0.00 H new ATOM 671 N CYS A 46 7.953 12.748 2.058 1.00 0.00 N ATOM 672 CA CYS A 46 6.900 12.803 1.051 1.00 0.00 C ATOM 673 C CYS A 46 7.545 13.010 -0.318 1.00 0.00 C ATOM 674 O CYS A 46 7.956 14.122 -0.640 1.00 0.00 O ATOM 675 CB CYS A 46 5.831 13.827 1.436 1.00 0.00 C ATOM 676 SG CYS A 46 4.440 13.155 2.400 1.00 0.00 S ATOM 0 H CYS A 46 7.970 13.557 2.679 1.00 0.00 H new ATOM 0 HA CYS A 46 6.353 11.862 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.302 14.624 2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.438 14.281 0.526 1.00 0.00 H new ATOM 681 N HIS A 47 7.682 11.921 -1.090 1.00 0.00 N ATOM 682 CA HIS A 47 8.470 11.885 -2.319 1.00 0.00 C ATOM 683 C HIS A 47 7.975 10.898 -3.386 1.00 0.00 C ATOM 684 O HIS A 47 8.079 11.199 -4.573 1.00 0.00 O ATOM 685 CB HIS A 47 9.935 11.548 -1.963 1.00 0.00 C ATOM 686 CG HIS A 47 10.196 10.101 -1.584 1.00 0.00 C ATOM 687 ND1 HIS A 47 9.471 9.354 -0.684 1.00 0.00 N ATOM 688 CD2 HIS A 47 11.088 9.248 -2.181 1.00 0.00 C ATOM 689 CE1 HIS A 47 9.907 8.087 -0.740 1.00 0.00 C ATOM 690 NE2 HIS A 47 10.892 7.964 -1.648 1.00 0.00 N ATOM 0 H HIS A 47 7.239 11.029 -0.869 1.00 0.00 H new ATOM 0 HA HIS A 47 8.368 12.874 -2.765 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.566 11.802 -2.815 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.246 12.185 -1.135 1.00 0.00 H new ATOM 0 HD1 HIS A 47 8.729 9.704 -0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 47 11.816 9.517 -2.932 1.00 0.00 H new ATOM 0 HE1 HIS A 47 9.521 7.277 -0.139 1.00 0.00 H new ATOM 698 N GLN A 48 7.521 9.702 -2.988 1.00 0.00 N ATOM 699 CA GLN A 48 7.263 8.607 -3.915 1.00 0.00 C ATOM 700 C GLN A 48 5.825 8.458 -4.421 1.00 0.00 C ATOM 701 O GLN A 48 5.307 9.331 -5.105 1.00 0.00 O ATOM 702 CB GLN A 48 7.921 7.346 -3.344 1.00 0.00 C ATOM 703 CG GLN A 48 8.210 6.236 -4.356 1.00 0.00 C ATOM 704 CD GLN A 48 8.998 5.090 -3.722 1.00 0.00 C ATOM 705 OE1 GLN A 48 8.674 3.928 -3.937 1.00 0.00 O ATOM 706 NE2 GLN A 48 10.035 5.383 -2.935 1.00 0.00 N ATOM 0 H GLN A 48 7.324 9.473 -2.014 1.00 0.00 H new ATOM 0 HA GLN A 48 7.731 8.845 -4.870 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.859 7.631 -2.867 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.276 6.943 -2.563 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.271 5.855 -4.757 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.773 6.645 -5.195 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.289 6.357 -2.768 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.573 4.633 -2.500 1.00 0.00 H new ATOM 715 N ASP A 49 5.211 7.318 -4.094 1.00 0.00 N ATOM 716 CA ASP A 49 3.951 6.786 -4.593 1.00 0.00 C ATOM 717 C ASP A 49 2.817 7.820 -4.621 1.00 0.00 C ATOM 718 O ASP A 49 2.822 8.759 -3.827 1.00 0.00 O ATOM 719 CB ASP A 49 3.617 5.543 -3.750 1.00 0.00 C ATOM 720 CG ASP A 49 2.306 4.886 -4.174 1.00 0.00 C ATOM 721 OD1 ASP A 49 2.071 4.819 -5.400 1.00 0.00 O ATOM 722 OD2 ASP A 49 1.562 4.467 -3.260 1.00 0.00 O ATOM 0 H ASP A 49 5.627 6.689 -3.408 1.00 0.00 H new ATOM 0 HA ASP A 49 4.060 6.508 -5.641 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.428 4.820 -3.838 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.555 5.826 -2.699 1.00 0.00 H new ATOM 727 N CYS A 50 1.842 7.661 -5.531 1.00 0.00 N ATOM 728 CA CYS A 50 0.737 8.603 -5.613 1.00 0.00 C ATOM 729 C CYS A 50 -0.316 8.286 -4.566 1.00 0.00 C ATOM 730 O CYS A 50 -0.968 7.249 -4.653 1.00 0.00 O ATOM 731 CB CYS A 50 0.124 8.681 -7.002 1.00 0.00 C ATOM 732 SG CYS A 50 -0.911 10.139 -7.182 1.00 0.00 S ATOM 0 H CYS A 50 1.804 6.898 -6.207 1.00 0.00 H new ATOM 0 HA CYS A 50 1.150 9.590 -5.407 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.916 8.701 -7.750 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.470 7.786 -7.190 1.00 0.00 H new ATOM 737 N VAL A 51 -0.459 9.159 -3.570 1.00 0.00 N ATOM 738 CA VAL A 51 -1.354 8.956 -2.439 1.00 0.00 C ATOM 739 C VAL A 51 -1.957 10.303 -2.045 1.00 0.00 C ATOM 740 O VAL A 51 -1.467 11.339 -2.493 1.00 0.00 O ATOM 741 CB VAL A 51 -0.591 8.308 -1.271 1.00 0.00 C ATOM 742 CG1 VAL A 51 -0.145 6.878 -1.594 1.00 0.00 C ATOM 743 CG2 VAL A 51 0.641 9.134 -0.889 1.00 0.00 C ATOM 0 H VAL A 51 0.053 10.040 -3.528 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.163 8.278 -2.711 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.288 8.276 -0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.389 6.462 -0.740 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -1.020 6.264 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.513 6.890 -2.463 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.160 8.651 -0.061 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.311 9.205 -1.746 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.329 10.134 -0.588 1.00 0.00 H new ATOM 753 N CYS A 52 -3.021 10.269 -1.232 1.00 0.00 N ATOM 754 CA CYS A 52 -3.774 11.416 -0.722 1.00 0.00 C ATOM 755 C CYS A 52 -2.947 12.696 -0.613 1.00 0.00 C ATOM 756 O CYS A 52 -1.970 12.742 0.130 1.00 0.00 O ATOM 757 CB CYS A 52 -4.406 11.055 0.622 1.00 0.00 C ATOM 758 SG CYS A 52 -5.094 12.454 1.531 1.00 0.00 S ATOM 0 H CYS A 52 -3.400 9.384 -0.894 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.553 11.637 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.197 10.325 0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.653 10.570 1.244 1.00 0.00 H new ATOM 763 N GLU A 53 -3.359 13.729 -1.355 1.00 0.00 N ATOM 764 CA GLU A 53 -2.778 15.058 -1.266 1.00 0.00 C ATOM 765 C GLU A 53 -2.679 15.485 0.200 1.00 0.00 C ATOM 766 O GLU A 53 -3.705 15.631 0.870 1.00 0.00 O ATOM 767 CB GLU A 53 -3.617 16.044 -2.089 1.00 0.00 C ATOM 768 CG GLU A 53 -3.498 15.743 -3.590 1.00 0.00 C ATOM 769 CD GLU A 53 -4.374 16.653 -4.447 1.00 0.00 C ATOM 770 OE1 GLU A 53 -4.517 17.835 -4.064 1.00 0.00 O ATOM 771 OE2 GLU A 53 -4.859 16.153 -5.484 1.00 0.00 O ATOM 0 H GLU A 53 -4.113 13.658 -2.039 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.769 15.050 -1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.661 15.983 -1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.286 17.063 -1.891 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.458 15.854 -3.897 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.775 14.704 -3.771 1.00 0.00 H new ATOM 778 N GLU A 54 -1.441 15.661 0.679 1.00 0.00 N ATOM 779 CA GLU A 54 -1.088 15.932 2.065 1.00 0.00 C ATOM 780 C GLU A 54 -1.562 17.319 2.497 1.00 0.00 C ATOM 781 O GLU A 54 -0.777 18.232 2.746 1.00 0.00 O ATOM 782 CB GLU A 54 0.423 15.757 2.269 1.00 0.00 C ATOM 783 CG GLU A 54 0.850 14.282 2.220 1.00 0.00 C ATOM 784 CD GLU A 54 0.861 13.635 0.835 1.00 0.00 C ATOM 785 OE1 GLU A 54 0.875 14.393 -0.162 1.00 0.00 O ATOM 786 OE2 GLU A 54 0.858 12.383 0.806 1.00 0.00 O ATOM 0 H GLU A 54 -0.622 15.614 0.073 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.601 15.211 2.702 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.958 16.314 1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.710 16.184 3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.850 14.199 2.646 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.181 13.709 2.862 1.00 0.00 H new ATOM 793 N GLY A 55 -2.874 17.426 2.625 1.00 0.00 N ATOM 794 CA GLY A 55 -3.657 18.582 3.003 1.00 0.00 C ATOM 795 C GLY A 55 -4.942 18.048 3.623 1.00 0.00 C ATOM 796 O GLY A 55 -5.350 18.504 4.688 1.00 0.00 O ATOM 0 H GLY A 55 -3.474 16.621 2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.113 19.204 3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.874 19.205 2.135 1.00 0.00 H new ATOM 800 N PHE A 56 -5.549 17.043 2.976 1.00 0.00 N ATOM 801 CA PHE A 56 -6.649 16.299 3.564 1.00 0.00 C ATOM 802 C PHE A 56 -6.051 15.115 4.337 1.00 0.00 C ATOM 803 O PHE A 56 -4.829 15.006 4.442 1.00 0.00 O ATOM 804 CB PHE A 56 -7.607 15.838 2.463 1.00 0.00 C ATOM 805 CG PHE A 56 -7.856 16.824 1.334 1.00 0.00 C ATOM 806 CD1 PHE A 56 -6.957 16.894 0.254 1.00 0.00 C ATOM 807 CD2 PHE A 56 -9.011 17.629 1.333 1.00 0.00 C ATOM 808 CE1 PHE A 56 -7.209 17.755 -0.825 1.00 0.00 C ATOM 809 CE2 PHE A 56 -9.271 18.480 0.244 1.00 0.00 C ATOM 810 CZ PHE A 56 -8.372 18.543 -0.835 1.00 0.00 C ATOM 0 H PHE A 56 -5.288 16.733 2.040 1.00 0.00 H new ATOM 0 HA PHE A 56 -7.225 16.919 4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -7.216 14.916 2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.565 15.594 2.922 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.068 16.281 0.255 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.696 17.593 2.167 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -6.510 17.812 -1.646 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.164 19.087 0.237 1.00 0.00 H new ATOM 0 HZ PHE A 56 -8.575 19.196 -1.671 1.00 0.00 H new ATOM 820 N TYR A 57 -6.894 14.220 4.857 1.00 0.00 N ATOM 821 CA TYR A 57 -6.454 13.045 5.601 1.00 0.00 C ATOM 822 C TYR A 57 -6.752 11.793 4.785 1.00 0.00 C ATOM 823 O TYR A 57 -7.758 11.746 4.081 1.00 0.00 O ATOM 824 CB TYR A 57 -7.156 13.017 6.963 1.00 0.00 C ATOM 825 CG TYR A 57 -6.746 14.167 7.860 1.00 0.00 C ATOM 826 CD1 TYR A 57 -7.328 15.437 7.684 1.00 0.00 C ATOM 827 CD2 TYR A 57 -5.671 14.012 8.756 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.820 16.547 8.379 1.00 0.00 C ATOM 829 CE2 TYR A 57 -5.200 15.113 9.491 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.770 16.381 9.296 1.00 0.00 C ATOM 831 OH TYR A 57 -5.308 17.457 9.993 1.00 0.00 O ATOM 0 H TYR A 57 -7.908 14.294 4.771 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.379 13.084 5.777 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.235 13.048 6.811 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.931 12.075 7.463 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.166 15.558 7.014 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.207 13.044 8.879 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.237 17.528 8.208 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.400 14.984 10.205 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.581 17.175 10.587 1.00 0.00 H new ATOM 841 N ARG A 58 -5.896 10.770 4.876 1.00 0.00 N ATOM 842 CA ARG A 58 -6.130 9.500 4.199 1.00 0.00 C ATOM 843 C ARG A 58 -7.075 8.641 5.041 1.00 0.00 C ATOM 844 O ARG A 58 -6.673 7.643 5.636 1.00 0.00 O ATOM 845 CB ARG A 58 -4.820 8.803 3.789 1.00 0.00 C ATOM 846 CG ARG A 58 -3.597 8.965 4.698 1.00 0.00 C ATOM 847 CD ARG A 58 -2.410 8.205 4.090 1.00 0.00 C ATOM 848 NE ARG A 58 -2.035 8.767 2.783 1.00 0.00 N ATOM 849 CZ ARG A 58 -1.255 9.843 2.606 1.00 0.00 C ATOM 850 NH1 ARG A 58 -0.666 10.446 3.637 1.00 0.00 N ATOM 851 NH2 ARG A 58 -1.072 10.341 1.384 1.00 0.00 N ATOM 0 H ARG A 58 -5.031 10.802 5.416 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.630 9.682 3.248 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.026 7.737 3.695 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.547 9.164 2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -3.349 10.021 4.809 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.817 8.582 5.695 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -1.558 8.253 4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.668 7.152 3.976 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.395 8.303 1.949 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.805 10.090 4.583 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.076 11.263 3.481 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.526 9.904 0.582 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.478 11.160 1.251 1.00 0.00 H new ATOM 865 N ASN A 59 -8.344 9.051 5.090 1.00 0.00 N ATOM 866 CA ASN A 59 -9.380 8.385 5.878 1.00 0.00 C ATOM 867 C ASN A 59 -9.753 7.047 5.238 1.00 0.00 C ATOM 868 O ASN A 59 -9.529 6.872 4.043 1.00 0.00 O ATOM 869 CB ASN A 59 -10.636 9.262 5.976 1.00 0.00 C ATOM 870 CG ASN A 59 -10.322 10.710 6.319 1.00 0.00 C ATOM 871 OD1 ASN A 59 -10.120 11.060 7.474 1.00 0.00 O ATOM 872 ND2 ASN A 59 -10.251 11.557 5.302 1.00 0.00 N ATOM 0 H ASN A 59 -8.684 9.865 4.577 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.984 8.215 6.879 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -11.172 9.227 5.028 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.302 8.851 6.734 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -10.022 12.537 5.469 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -10.426 11.229 4.352 1.00 0.00 H new ATOM 879 N LYS A 60 -10.369 6.139 6.006 1.00 0.00 N ATOM 880 CA LYS A 60 -10.935 4.850 5.586 1.00 0.00 C ATOM 881 C LYS A 60 -9.958 3.942 4.820 1.00 0.00 C ATOM 882 O LYS A 60 -9.537 2.909 5.328 1.00 0.00 O ATOM 883 CB LYS A 60 -12.253 5.029 4.809 1.00 0.00 C ATOM 884 CG LYS A 60 -13.156 6.118 5.397 1.00 0.00 C ATOM 885 CD LYS A 60 -14.573 6.020 4.820 1.00 0.00 C ATOM 886 CE LYS A 60 -15.460 7.161 5.333 1.00 0.00 C ATOM 887 NZ LYS A 60 -15.019 8.471 4.826 1.00 0.00 N ATOM 0 H LYS A 60 -10.494 6.296 7.006 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.149 4.326 6.517 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.025 5.275 3.772 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -12.794 4.083 4.801 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.193 6.020 6.482 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -12.737 7.101 5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.528 6.052 3.731 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -15.014 5.062 5.093 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -16.492 6.983 5.030 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.445 7.170 6.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -15.702 9.202 5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -14.084 8.698 5.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -14.960 8.440 3.788 1.00 0.00 H new ATOM 901 N ASP A 61 -9.627 4.316 3.585 1.00 0.00 N ATOM 902 CA ASP A 61 -8.601 3.732 2.740 1.00 0.00 C ATOM 903 C ASP A 61 -8.221 4.790 1.702 1.00 0.00 C ATOM 904 O ASP A 61 -8.836 4.875 0.644 1.00 0.00 O ATOM 905 CB ASP A 61 -9.102 2.442 2.077 1.00 0.00 C ATOM 906 CG ASP A 61 -8.060 1.863 1.123 1.00 0.00 C ATOM 907 OD1 ASP A 61 -6.855 2.060 1.398 1.00 0.00 O ATOM 908 OD2 ASP A 61 -8.487 1.226 0.136 1.00 0.00 O ATOM 0 H ASP A 61 -10.105 5.089 3.122 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.728 3.450 3.328 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -9.343 1.707 2.845 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -10.023 2.646 1.531 1.00 0.00 H new ATOM 913 N ASP A 62 -7.227 5.618 2.037 1.00 0.00 N ATOM 914 CA ASP A 62 -6.789 6.794 1.284 1.00 0.00 C ATOM 915 C ASP A 62 -7.928 7.665 0.735 1.00 0.00 C ATOM 916 O ASP A 62 -7.780 8.321 -0.296 1.00 0.00 O ATOM 917 CB ASP A 62 -5.788 6.374 0.196 1.00 0.00 C ATOM 918 CG ASP A 62 -4.743 7.458 -0.066 1.00 0.00 C ATOM 919 OD1 ASP A 62 -3.838 7.600 0.786 1.00 0.00 O ATOM 920 OD2 ASP A 62 -4.843 8.132 -1.111 1.00 0.00 O ATOM 0 H ASP A 62 -6.678 5.477 2.885 1.00 0.00 H new ATOM 0 HA ASP A 62 -6.287 7.451 1.994 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.288 5.454 0.498 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.325 6.157 -0.727 1.00 0.00 H new ATOM 925 N LYS A 63 -9.038 7.757 1.469 1.00 0.00 N ATOM 926 CA LYS A 63 -10.111 8.687 1.166 1.00 0.00 C ATOM 927 C LYS A 63 -9.663 10.075 1.609 1.00 0.00 C ATOM 928 O LYS A 63 -9.986 10.525 2.707 1.00 0.00 O ATOM 929 CB LYS A 63 -11.428 8.262 1.831 1.00 0.00 C ATOM 930 CG LYS A 63 -11.878 6.849 1.437 1.00 0.00 C ATOM 931 CD LYS A 63 -12.037 6.626 -0.074 1.00 0.00 C ATOM 932 CE LYS A 63 -13.000 7.609 -0.754 1.00 0.00 C ATOM 933 NZ LYS A 63 -14.340 7.581 -0.143 1.00 0.00 N ATOM 0 H LYS A 63 -9.213 7.182 2.294 1.00 0.00 H new ATOM 0 HA LYS A 63 -10.312 8.695 0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.312 8.310 2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.209 8.973 1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.154 6.131 1.823 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.829 6.636 1.924 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -11.058 6.706 -0.547 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.391 5.610 -0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.593 8.618 -0.689 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.079 7.364 -1.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.977 8.208 -0.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.712 6.610 -0.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.279 7.905 0.843 1.00 0.00 H new ATOM 947 N CYS A 64 -8.894 10.724 0.734 1.00 0.00 N ATOM 948 CA CYS A 64 -8.478 12.115 0.835 1.00 0.00 C ATOM 949 C CYS A 64 -9.624 13.111 1.032 1.00 0.00 C ATOM 950 O CYS A 64 -10.057 13.764 0.081 1.00 0.00 O ATOM 951 CB CYS A 64 -7.572 12.478 -0.345 1.00 0.00 C ATOM 952 SG CYS A 64 -6.146 13.492 0.070 1.00 0.00 S ATOM 0 H CYS A 64 -8.529 10.268 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.904 12.203 1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -7.220 11.557 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -8.167 13.004 -1.091 1.00 0.00 H new ATOM 957 N VAL A 65 -10.089 13.245 2.279 1.00 0.00 N ATOM 958 CA VAL A 65 -11.060 14.244 2.716 1.00 0.00 C ATOM 959 C VAL A 65 -10.660 14.796 4.093 1.00 0.00 C ATOM 960 O VAL A 65 -9.772 14.257 4.759 1.00 0.00 O ATOM 961 CB VAL A 65 -12.508 13.711 2.674 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.949 13.364 1.248 1.00 0.00 C ATOM 963 CG2 VAL A 65 -12.730 12.492 3.572 1.00 0.00 C ATOM 0 H VAL A 65 -9.785 12.635 3.038 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.044 15.074 2.010 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.118 14.529 3.056 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -13.974 12.993 1.264 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.896 14.256 0.624 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.291 12.596 0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -13.768 12.168 3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -12.073 11.682 3.255 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.507 12.756 4.606 1.00 0.00 H new ATOM 973 N SER A 66 -11.258 15.926 4.469 1.00 0.00 N ATOM 974 CA SER A 66 -10.902 16.756 5.609 1.00 0.00 C ATOM 975 C SER A 66 -10.992 16.067 6.978 1.00 0.00 C ATOM 976 O SER A 66 -11.647 15.035 7.135 1.00 0.00 O ATOM 977 CB SER A 66 -11.841 17.965 5.570 1.00 0.00 C ATOM 978 OG SER A 66 -12.079 18.348 4.227 1.00 0.00 O ATOM 0 H SER A 66 -12.051 16.305 3.952 1.00 0.00 H new ATOM 0 HA SER A 66 -9.849 17.020 5.514 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.783 17.720 6.060 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.401 18.796 6.122 1.00 0.00 H new ATOM 0 HG SER A 66 -12.682 19.121 4.209 1.00 0.00 H new ATOM 984 N ALA A 67 -10.396 16.714 7.990 1.00 0.00 N ATOM 985 CA ALA A 67 -10.459 16.315 9.397 1.00 0.00 C ATOM 986 C ALA A 67 -11.901 16.021 9.829 1.00 0.00 C ATOM 987 O ALA A 67 -12.180 15.064 10.548 1.00 0.00 O ATOM 988 CB ALA A 67 -9.870 17.423 10.274 1.00 0.00 C ATOM 0 H ALA A 67 -9.840 17.556 7.843 1.00 0.00 H new ATOM 0 HA ALA A 67 -9.877 15.401 9.518 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -9.918 17.123 11.321 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.831 17.595 9.994 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -10.441 18.341 10.133 1.00 0.00 H new ATOM 994 N GLU A 68 -12.812 16.860 9.329 1.00 0.00 N ATOM 995 CA GLU A 68 -14.258 16.721 9.413 1.00 0.00 C ATOM 996 C GLU A 68 -14.682 15.250 9.318 1.00 0.00 C ATOM 997 O GLU A 68 -15.469 14.770 10.131 1.00 0.00 O ATOM 998 CB GLU A 68 -14.907 17.527 8.275 1.00 0.00 C ATOM 999 CG GLU A 68 -14.440 18.991 8.200 1.00 0.00 C ATOM 1000 CD GLU A 68 -15.095 19.713 7.027 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -16.213 20.232 7.228 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -14.464 19.715 5.947 1.00 0.00 O ATOM 0 H GLU A 68 -12.537 17.703 8.825 1.00 0.00 H new ATOM 0 HA GLU A 68 -14.590 17.102 10.379 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.688 17.037 7.326 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.989 17.508 8.401 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -14.686 19.503 9.130 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -13.356 19.026 8.094 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.153 14.540 8.317 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.417 13.125 8.134 1.00 0.00 C ATOM 1011 C ASP A 69 -13.640 12.311 9.162 1.00 0.00 C ATOM 1012 O ASP A 69 -14.234 11.492 9.852 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.022 12.699 6.724 1.00 0.00 C ATOM 1014 CG ASP A 69 -14.372 11.236 6.481 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -15.554 10.982 6.165 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -13.456 10.396 6.608 1.00 0.00 O ATOM 0 H ASP A 69 -13.530 14.938 7.614 1.00 0.00 H new ATOM 0 HA ASP A 69 -15.483 12.944 8.273 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -14.533 13.326 5.994 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -12.952 12.850 6.580 1.00 0.00 H new ATOM 1021 N CYS A 70 -12.322 12.522 9.252 1.00 0.00 N ATOM 1022 CA CYS A 70 -11.428 11.790 10.153 1.00 0.00 C ATOM 1023 C CYS A 70 -12.048 11.557 11.527 1.00 0.00 C ATOM 1024 O CYS A 70 -12.147 10.415 11.977 1.00 0.00 O ATOM 1025 CB CYS A 70 -10.098 12.533 10.322 1.00 0.00 C ATOM 1026 SG CYS A 70 -9.160 12.131 11.810 1.00 0.00 S ATOM 0 H CYS A 70 -11.838 13.221 8.688 1.00 0.00 H new ATOM 0 HA CYS A 70 -11.254 10.819 9.690 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -9.473 12.324 9.454 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.299 13.604 10.320 1.00 0.00 H new ATOM 1031 N GLU A 71 -12.491 12.631 12.186 1.00 0.00 N ATOM 1032 CA GLU A 71 -13.098 12.522 13.507 1.00 0.00 C ATOM 1033 C GLU A 71 -14.211 11.462 13.517 1.00 0.00 C ATOM 1034 O GLU A 71 -14.312 10.678 14.460 1.00 0.00 O ATOM 1035 CB GLU A 71 -13.642 13.884 13.968 1.00 0.00 C ATOM 1036 CG GLU A 71 -12.561 14.818 14.539 1.00 0.00 C ATOM 1037 CD GLU A 71 -11.673 15.459 13.476 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -10.646 14.834 13.133 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -12.029 16.577 13.043 1.00 0.00 O ATOM 0 H GLU A 71 -12.439 13.583 11.823 1.00 0.00 H new ATOM 0 HA GLU A 71 -12.325 12.205 14.208 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -14.127 14.376 13.125 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -14.408 13.722 14.726 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -13.044 15.605 15.118 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -11.935 14.253 15.229 1.00 0.00 H new ATOM 1046 N LEU A 72 -15.029 11.448 12.463 1.00 0.00 N ATOM 1047 CA LEU A 72 -16.250 10.664 12.344 1.00 0.00 C ATOM 1048 C LEU A 72 -15.987 9.289 11.726 1.00 0.00 C ATOM 1049 O LEU A 72 -16.787 8.382 11.921 1.00 0.00 O ATOM 1050 CB LEU A 72 -17.278 11.433 11.504 1.00 0.00 C ATOM 1051 CG LEU A 72 -17.605 12.836 12.046 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -18.573 13.532 11.083 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -18.231 12.781 13.446 1.00 0.00 C ATOM 0 H LEU A 72 -14.845 12.011 11.633 1.00 0.00 H new ATOM 0 HA LEU A 72 -16.643 10.501 13.348 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -16.902 11.527 10.485 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -18.198 10.851 11.452 1.00 0.00 H new ATOM 0 HG LEU A 72 -16.671 13.393 12.123 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -18.809 14.527 11.461 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -18.110 13.617 10.100 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -19.489 12.947 11.003 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -18.445 13.793 13.789 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -19.157 12.207 13.408 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -17.536 12.303 14.137 1.00 0.00 H new ATOM 1065 N ASP A 73 -14.878 9.117 10.999 1.00 0.00 N ATOM 1066 CA ASP A 73 -14.469 7.860 10.374 1.00 0.00 C ATOM 1067 C ASP A 73 -14.539 6.713 11.394 1.00 0.00 C ATOM 1068 O ASP A 73 -15.001 5.617 11.086 1.00 0.00 O ATOM 1069 CB ASP A 73 -13.071 8.064 9.763 1.00 0.00 C ATOM 1070 CG ASP A 73 -12.478 6.859 9.031 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -13.127 5.795 9.004 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -11.359 7.022 8.497 1.00 0.00 O ATOM 0 H ASP A 73 -14.220 9.877 10.825 1.00 0.00 H new ATOM 0 HA ASP A 73 -15.145 7.575 9.568 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -13.119 8.900 9.066 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -12.386 8.353 10.560 1.00 0.00 H new