USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=10 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 Single : A 9 ASN : amide:sc= 0.951 K(o=0.95,f=-1) 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 -77:sc= 1.32 USER MOD Single : A 17 SER OG : rot -39:sc= 1.27 USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 0.25 (180deg=-1.28) USER MOD Single : A 20 CYS SG : rot -39:sc= -0.201 USER MOD Single : A 22 LYS NZ :NH3+ 173:sc=-0.00105 (180deg=-0.0706) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00358) USER MOD Single : A 47 HIS : no HE2:sc= 0.981 K(o=0.98,f=-3.9!) USER MOD Single : A 48 GLN : amide:sc= 0.326 K(o=0.33,f=-5!) USER MOD Single : A 57 TYR OH : rot 85:sc= 1.17 USER MOD Single : A 59 ASN : amide:sc= 0.751 K(o=0.75,f=-4.3!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 179:sc= 1.46 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -1.451 8.268 -10.312 1.00 0.00 N ATOM 84 CA CYS A 6 -2.608 8.799 -9.597 1.00 0.00 C ATOM 85 C CYS A 6 -2.718 10.324 -9.708 1.00 0.00 C ATOM 86 O CYS A 6 -1.737 11.011 -9.994 1.00 0.00 O ATOM 87 CB CYS A 6 -2.562 8.410 -8.121 1.00 0.00 C ATOM 88 SG CYS A 6 -1.566 9.531 -7.118 1.00 0.00 S ATOM 0 HA CYS A 6 -3.486 8.359 -10.070 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.578 8.387 -7.727 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.162 7.400 -8.031 1.00 0.00 H new ATOM 93 N GLY A 7 -3.914 10.843 -9.420 1.00 0.00 N ATOM 94 CA GLY A 7 -4.198 12.268 -9.379 1.00 0.00 C ATOM 95 C GLY A 7 -5.649 12.496 -8.955 1.00 0.00 C ATOM 96 O GLY A 7 -6.476 12.876 -9.779 1.00 0.00 O ATOM 0 H GLY A 7 -4.727 10.265 -9.205 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.523 12.762 -8.680 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.022 12.711 -10.359 1.00 0.00 H new ATOM 100 N GLU A 8 -5.959 12.225 -7.683 1.00 0.00 N ATOM 101 CA GLU A 8 -7.283 12.443 -7.097 1.00 0.00 C ATOM 102 C GLU A 8 -7.133 13.320 -5.843 1.00 0.00 C ATOM 103 O GLU A 8 -6.452 14.340 -5.893 1.00 0.00 O ATOM 104 CB GLU A 8 -7.940 11.075 -6.845 1.00 0.00 C ATOM 105 CG GLU A 8 -9.453 11.185 -6.576 1.00 0.00 C ATOM 106 CD GLU A 8 -9.880 10.313 -5.402 1.00 0.00 C ATOM 107 OE1 GLU A 8 -9.351 10.583 -4.300 1.00 0.00 O ATOM 108 OE2 GLU A 8 -10.706 9.402 -5.623 1.00 0.00 O ATOM 0 H GLU A 8 -5.284 11.841 -7.021 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.949 12.985 -7.768 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.774 10.432 -7.709 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.457 10.596 -5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.712 12.224 -6.371 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.004 10.889 -7.469 1.00 0.00 H new ATOM 115 N ASN A 9 -7.692 12.903 -4.697 1.00 0.00 N ATOM 116 CA ASN A 9 -7.434 13.544 -3.403 1.00 0.00 C ATOM 117 C ASN A 9 -5.945 13.447 -3.048 1.00 0.00 C ATOM 118 O ASN A 9 -5.447 14.152 -2.166 1.00 0.00 O ATOM 119 CB ASN A 9 -8.265 12.879 -2.290 1.00 0.00 C ATOM 120 CG ASN A 9 -9.767 13.141 -2.398 1.00 0.00 C ATOM 121 OD1 ASN A 9 -10.245 13.709 -3.375 1.00 0.00 O ATOM 122 ND2 ASN A 9 -10.539 12.727 -1.397 1.00 0.00 N ATOM 0 H ASN A 9 -8.335 12.113 -4.643 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.721 14.592 -3.484 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.091 11.803 -2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.912 13.238 -1.323 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.547 12.880 -1.433 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.123 12.257 -0.593 1.00 0.00 H new ATOM 129 N GLU A 10 -5.248 12.528 -3.719 1.00 0.00 N ATOM 130 CA GLU A 10 -3.853 12.221 -3.557 1.00 0.00 C ATOM 131 C GLU A 10 -3.184 12.353 -4.925 1.00 0.00 C ATOM 132 O GLU A 10 -3.794 11.982 -5.928 1.00 0.00 O ATOM 133 CB GLU A 10 -3.773 10.782 -3.040 1.00 0.00 C ATOM 134 CG GLU A 10 -4.812 10.402 -1.978 1.00 0.00 C ATOM 135 CD GLU A 10 -4.474 9.036 -1.393 1.00 0.00 C ATOM 136 OE1 GLU A 10 -4.459 8.070 -2.186 1.00 0.00 O ATOM 137 OE2 GLU A 10 -4.208 8.987 -0.173 1.00 0.00 O ATOM 0 H GLU A 10 -5.686 11.948 -4.434 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.351 12.889 -2.857 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.880 10.104 -3.887 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.779 10.619 -2.625 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.829 11.152 -1.188 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.808 10.382 -2.421 1.00 0.00 H new ATOM 144 N LYS A 11 -1.956 12.878 -4.962 1.00 0.00 N ATOM 145 CA LYS A 11 -1.190 13.100 -6.179 1.00 0.00 C ATOM 146 C LYS A 11 0.087 12.265 -6.120 1.00 0.00 C ATOM 147 O LYS A 11 0.582 11.975 -5.033 1.00 0.00 O ATOM 148 CB LYS A 11 -0.885 14.600 -6.334 1.00 0.00 C ATOM 149 CG LYS A 11 0.219 15.098 -5.388 1.00 0.00 C ATOM 150 CD LYS A 11 0.481 16.590 -5.609 1.00 0.00 C ATOM 151 CE LYS A 11 1.610 17.068 -4.690 1.00 0.00 C ATOM 152 NZ LYS A 11 1.799 18.525 -4.787 1.00 0.00 N ATOM 0 H LYS A 11 -1.459 13.166 -4.119 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.763 12.789 -7.052 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.588 14.799 -7.364 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.796 15.170 -6.150 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.075 14.924 -4.353 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.135 14.533 -5.559 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.748 16.770 -6.650 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.427 17.160 -5.410 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.382 16.797 -3.659 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.537 16.560 -4.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.570 18.818 -4.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.040 18.779 -5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.921 19.008 -4.510 1.00 0.00 H new ATOM 166 N TYR A 12 0.646 11.886 -7.270 1.00 0.00 N ATOM 167 CA TYR A 12 1.944 11.231 -7.282 1.00 0.00 C ATOM 168 C TYR A 12 2.988 12.144 -6.632 1.00 0.00 C ATOM 169 O TYR A 12 3.114 13.303 -7.022 1.00 0.00 O ATOM 170 CB TYR A 12 2.348 10.876 -8.714 1.00 0.00 C ATOM 171 CG TYR A 12 3.803 10.462 -8.825 1.00 0.00 C ATOM 172 CD1 TYR A 12 4.295 9.423 -8.013 1.00 0.00 C ATOM 173 CD2 TYR A 12 4.698 11.228 -9.597 1.00 0.00 C ATOM 174 CE1 TYR A 12 5.676 9.176 -7.948 1.00 0.00 C ATOM 175 CE2 TYR A 12 6.074 10.956 -9.554 1.00 0.00 C ATOM 176 CZ TYR A 12 6.567 9.958 -8.700 1.00 0.00 C ATOM 177 OH TYR A 12 7.911 9.756 -8.604 1.00 0.00 O ATOM 0 H TYR A 12 0.224 12.021 -8.189 1.00 0.00 H new ATOM 0 HA TYR A 12 1.884 10.305 -6.710 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.715 10.066 -9.076 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.168 11.734 -9.361 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.610 8.816 -7.440 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.325 12.025 -10.223 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.053 8.383 -7.319 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.754 11.516 -10.179 1.00 0.00 H new ATOM 0 HH TYR A 12 8.379 10.384 -9.194 1.00 0.00 H new ATOM 187 N ASP A 13 3.740 11.623 -5.658 1.00 0.00 N ATOM 188 CA ASP A 13 4.858 12.321 -5.048 1.00 0.00 C ATOM 189 C ASP A 13 5.838 11.290 -4.471 1.00 0.00 C ATOM 190 O ASP A 13 5.993 10.196 -5.012 1.00 0.00 O ATOM 191 CB ASP A 13 4.339 13.331 -4.007 1.00 0.00 C ATOM 192 CG ASP A 13 5.314 14.479 -3.752 1.00 0.00 C ATOM 193 OD1 ASP A 13 6.163 14.309 -2.847 1.00 0.00 O ATOM 194 OD2 ASP A 13 5.197 15.499 -4.463 1.00 0.00 O ATOM 0 H ASP A 13 3.581 10.693 -5.271 1.00 0.00 H new ATOM 0 HA ASP A 13 5.407 12.903 -5.788 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.387 13.739 -4.348 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.146 12.811 -3.069 1.00 0.00 H new ATOM 199 N SER A 14 6.509 11.644 -3.376 1.00 0.00 N ATOM 200 CA SER A 14 7.622 10.929 -2.796 1.00 0.00 C ATOM 201 C SER A 14 7.187 9.872 -1.776 1.00 0.00 C ATOM 202 O SER A 14 6.798 8.769 -2.143 1.00 0.00 O ATOM 203 CB SER A 14 8.601 11.962 -2.218 1.00 0.00 C ATOM 204 OG SER A 14 7.932 12.807 -1.296 1.00 0.00 O ATOM 0 H SER A 14 6.270 12.484 -2.849 1.00 0.00 H new ATOM 0 HA SER A 14 8.127 10.352 -3.571 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.428 11.453 -1.723 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.030 12.558 -3.024 1.00 0.00 H new ATOM 0 HG SER A 14 7.397 13.467 -1.785 1.00 0.00 H new ATOM 210 N CYS A 15 7.327 10.211 -0.494 1.00 0.00 N ATOM 211 CA CYS A 15 7.229 9.344 0.676 1.00 0.00 C ATOM 212 C CYS A 15 5.987 8.452 0.827 1.00 0.00 C ATOM 213 O CYS A 15 5.162 8.655 1.721 1.00 0.00 O ATOM 214 CB CYS A 15 7.479 10.184 1.932 1.00 0.00 C ATOM 215 SG CYS A 15 8.055 9.265 3.375 1.00 0.00 S ATOM 0 H CYS A 15 7.528 11.175 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 15 8.002 8.592 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.215 10.952 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.554 10.698 2.195 1.00 0.00 H new ATOM 220 N GLY A 16 5.890 7.400 0.010 1.00 0.00 N ATOM 221 CA GLY A 16 4.888 6.362 0.202 1.00 0.00 C ATOM 222 C GLY A 16 3.480 6.887 -0.030 1.00 0.00 C ATOM 223 O GLY A 16 3.286 7.962 -0.598 1.00 0.00 O ATOM 0 H GLY A 16 6.500 7.249 -0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.085 5.536 -0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.966 5.964 1.214 1.00 0.00 H new ATOM 227 N SER A 17 2.479 6.146 0.446 1.00 0.00 N ATOM 228 CA SER A 17 1.090 6.574 0.414 1.00 0.00 C ATOM 229 C SER A 17 0.848 7.628 1.505 1.00 0.00 C ATOM 230 O SER A 17 -0.064 7.475 2.317 1.00 0.00 O ATOM 231 CB SER A 17 0.199 5.338 0.608 1.00 0.00 C ATOM 232 OG SER A 17 0.778 4.209 -0.025 1.00 0.00 O ATOM 0 H SER A 17 2.615 5.227 0.866 1.00 0.00 H new ATOM 0 HA SER A 17 0.847 7.035 -0.544 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.068 5.139 1.672 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.792 5.527 0.194 1.00 0.00 H new ATOM 0 HG SER A 17 1.181 4.482 -0.876 1.00 0.00 H new ATOM 238 N LYS A 18 1.694 8.664 1.564 1.00 0.00 N ATOM 239 CA LYS A 18 1.742 9.621 2.662 1.00 0.00 C ATOM 240 C LYS A 18 1.836 8.839 3.980 1.00 0.00 C ATOM 241 O LYS A 18 1.009 8.997 4.871 1.00 0.00 O ATOM 242 CB LYS A 18 0.539 10.570 2.574 1.00 0.00 C ATOM 243 CG LYS A 18 0.694 11.765 3.517 1.00 0.00 C ATOM 244 CD LYS A 18 -0.415 12.790 3.296 1.00 0.00 C ATOM 245 CE LYS A 18 -0.087 14.160 3.890 1.00 0.00 C ATOM 246 NZ LYS A 18 0.348 14.055 5.291 1.00 0.00 N ATOM 0 H LYS A 18 2.376 8.859 0.831 1.00 0.00 H new ATOM 0 HA LYS A 18 2.623 10.260 2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.430 10.926 1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.373 10.026 2.821 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.674 11.421 4.551 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.664 12.235 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.596 12.897 2.226 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.339 12.419 3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.697 14.634 3.300 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.965 14.803 3.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.143 14.946 5.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.161 13.276 5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.371 13.868 5.324 1.00 0.00 H new ATOM 260 N GLU A 19 2.846 7.968 4.065 1.00 0.00 N ATOM 261 CA GLU A 19 3.026 6.956 5.103 1.00 0.00 C ATOM 262 C GLU A 19 2.559 7.334 6.521 1.00 0.00 C ATOM 263 O GLU A 19 3.350 7.795 7.343 1.00 0.00 O ATOM 264 CB GLU A 19 4.473 6.455 5.094 1.00 0.00 C ATOM 265 CG GLU A 19 5.542 7.552 5.147 1.00 0.00 C ATOM 266 CD GLU A 19 6.914 6.950 5.438 1.00 0.00 C ATOM 267 OE1 GLU A 19 7.208 5.891 4.845 1.00 0.00 O ATOM 268 OE2 GLU A 19 7.651 7.565 6.240 1.00 0.00 O ATOM 0 H GLU A 19 3.597 7.951 3.375 1.00 0.00 H new ATOM 0 HA GLU A 19 2.343 6.151 4.834 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.616 5.789 5.945 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.629 5.860 4.194 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.568 8.089 4.199 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.287 8.279 5.918 1.00 0.00 H new ATOM 275 N CYS A 20 1.280 7.077 6.827 1.00 0.00 N ATOM 276 CA CYS A 20 0.604 7.419 8.081 1.00 0.00 C ATOM 277 C CYS A 20 0.961 8.827 8.572 1.00 0.00 C ATOM 278 O CYS A 20 0.980 9.110 9.768 1.00 0.00 O ATOM 279 CB CYS A 20 0.887 6.313 9.105 1.00 0.00 C ATOM 280 SG CYS A 20 0.010 6.405 10.688 1.00 0.00 S ATOM 0 H CYS A 20 0.660 6.601 6.172 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.473 7.464 7.919 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.649 5.355 8.642 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.957 6.310 9.312 1.00 0.00 H new ATOM 0 HG CYS A 20 -0.051 7.643 11.079 1.00 0.00 H new ATOM 285 N ASP A 21 1.231 9.726 7.621 1.00 0.00 N ATOM 286 CA ASP A 21 1.490 11.128 7.870 1.00 0.00 C ATOM 287 C ASP A 21 0.150 11.850 7.767 1.00 0.00 C ATOM 288 O ASP A 21 -0.561 11.668 6.780 1.00 0.00 O ATOM 289 CB ASP A 21 2.530 11.646 6.870 1.00 0.00 C ATOM 290 CG ASP A 21 3.222 12.895 7.386 1.00 0.00 C ATOM 291 OD1 ASP A 21 2.659 13.993 7.182 1.00 0.00 O ATOM 292 OD2 ASP A 21 4.305 12.716 7.983 1.00 0.00 O ATOM 0 H ASP A 21 1.274 9.481 6.632 1.00 0.00 H new ATOM 0 HA ASP A 21 1.911 11.303 8.860 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.271 10.870 6.679 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.045 11.864 5.919 1.00 0.00 H new ATOM 297 N LYS A 22 -0.210 12.640 8.778 1.00 0.00 N ATOM 298 CA LYS A 22 -1.525 13.245 8.932 1.00 0.00 C ATOM 299 C LYS A 22 -2.665 12.288 8.548 1.00 0.00 C ATOM 300 O LYS A 22 -3.464 12.558 7.649 1.00 0.00 O ATOM 301 CB LYS A 22 -1.572 14.588 8.199 1.00 0.00 C ATOM 302 CG LYS A 22 -0.412 15.489 8.647 1.00 0.00 C ATOM 303 CD LYS A 22 -0.458 16.802 7.869 1.00 0.00 C ATOM 304 CE LYS A 22 0.599 17.802 8.351 1.00 0.00 C ATOM 305 NZ LYS A 22 1.966 17.263 8.238 1.00 0.00 N ATOM 0 H LYS A 22 0.429 12.882 9.535 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.691 13.449 9.990 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.517 14.423 7.123 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.522 15.084 8.397 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.482 15.685 9.717 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.540 14.986 8.477 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.306 16.599 6.809 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.448 17.247 7.970 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.522 18.719 7.767 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.399 18.067 9.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.654 18.011 8.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.084 16.474 8.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.126 16.924 7.268 1.00 0.00 H new ATOM 319 N LYS A 23 -2.745 11.153 9.249 1.00 0.00 N ATOM 320 CA LYS A 23 -3.905 10.280 9.142 1.00 0.00 C ATOM 321 C LYS A 23 -5.087 10.958 9.848 1.00 0.00 C ATOM 322 O LYS A 23 -4.902 12.019 10.442 1.00 0.00 O ATOM 323 CB LYS A 23 -3.587 8.862 9.638 1.00 0.00 C ATOM 324 CG LYS A 23 -3.625 8.648 11.155 1.00 0.00 C ATOM 325 CD LYS A 23 -2.686 9.570 11.942 1.00 0.00 C ATOM 326 CE LYS A 23 -2.544 8.990 13.356 1.00 0.00 C ATOM 327 NZ LYS A 23 -1.729 9.850 14.228 1.00 0.00 N ATOM 0 H LYS A 23 -2.023 10.824 9.890 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.189 10.136 8.100 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.294 8.172 9.178 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.595 8.589 9.279 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.645 8.800 11.507 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.365 7.612 11.371 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.713 9.632 11.454 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.088 10.582 11.982 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.533 8.862 13.796 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.091 8.000 13.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.659 9.420 15.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.777 9.952 13.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.174 10.787 14.306 1.00 0.00 H new ATOM 341 N CYS A 24 -6.293 10.386 9.754 1.00 0.00 N ATOM 342 CA CYS A 24 -7.532 11.026 10.206 1.00 0.00 C ATOM 343 C CYS A 24 -7.380 11.754 11.546 1.00 0.00 C ATOM 344 O CYS A 24 -7.236 11.127 12.591 1.00 0.00 O ATOM 345 CB CYS A 24 -8.716 10.057 10.187 1.00 0.00 C ATOM 346 SG CYS A 24 -9.950 10.413 8.912 1.00 0.00 S ATOM 0 H CYS A 24 -6.437 9.457 9.358 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.756 11.807 9.479 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.340 9.045 10.039 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.202 10.077 11.162 1.00 0.00 H new ATOM 351 N LYS A 25 -7.375 13.088 11.494 1.00 0.00 N ATOM 352 CA LYS A 25 -7.027 13.931 12.623 1.00 0.00 C ATOM 353 C LYS A 25 -8.195 14.111 13.585 1.00 0.00 C ATOM 354 O LYS A 25 -9.074 14.940 13.357 1.00 0.00 O ATOM 355 CB LYS A 25 -6.519 15.285 12.113 1.00 0.00 C ATOM 356 CG LYS A 25 -5.036 15.258 11.718 1.00 0.00 C ATOM 357 CD LYS A 25 -4.065 14.956 12.871 1.00 0.00 C ATOM 358 CE LYS A 25 -4.312 15.788 14.139 1.00 0.00 C ATOM 359 NZ LYS A 25 -4.254 17.235 13.876 1.00 0.00 N ATOM 0 H LYS A 25 -7.617 13.612 10.653 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.234 13.438 13.186 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.113 15.589 11.251 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.670 16.038 12.886 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.896 14.509 10.939 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.773 16.223 11.284 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.138 13.898 13.124 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.046 15.132 12.528 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.288 15.535 14.553 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.569 15.528 14.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.393 17.755 14.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.326 17.478 13.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.002 17.496 13.202 1.00 0.00 H new ATOM 615 N VAL A 43 3.980 1.702 8.200 1.00 0.00 N ATOM 616 CA VAL A 43 4.367 2.024 6.838 1.00 0.00 C ATOM 617 C VAL A 43 5.732 2.712 6.779 1.00 0.00 C ATOM 618 O VAL A 43 5.827 3.908 6.540 1.00 0.00 O ATOM 619 CB VAL A 43 3.242 2.792 6.112 1.00 0.00 C ATOM 620 CG1 VAL A 43 2.146 1.820 5.657 1.00 0.00 C ATOM 621 CG2 VAL A 43 2.585 3.880 6.969 1.00 0.00 C ATOM 0 HA VAL A 43 4.499 1.093 6.287 1.00 0.00 H new ATOM 0 HB VAL A 43 3.722 3.280 5.264 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.358 2.373 5.146 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.573 1.084 4.976 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.728 1.311 6.525 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.805 4.376 6.392 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.146 3.427 7.858 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.336 4.611 7.267 1.00 0.00 H new ATOM 631 N ARG A 44 6.809 1.934 6.913 1.00 0.00 N ATOM 632 CA ARG A 44 8.168 2.417 6.653 1.00 0.00 C ATOM 633 C ARG A 44 8.394 2.727 5.158 1.00 0.00 C ATOM 634 O ARG A 44 9.426 3.290 4.797 1.00 0.00 O ATOM 635 CB ARG A 44 9.202 1.384 7.138 1.00 0.00 C ATOM 636 CG ARG A 44 9.608 1.561 8.607 1.00 0.00 C ATOM 637 CD ARG A 44 8.514 1.213 9.619 1.00 0.00 C ATOM 638 NE ARG A 44 8.188 -0.217 9.608 1.00 0.00 N ATOM 639 CZ ARG A 44 7.467 -0.832 10.559 1.00 0.00 C ATOM 640 NH1 ARG A 44 6.954 -0.136 11.581 1.00 0.00 N ATOM 641 NH2 ARG A 44 7.259 -2.150 10.479 1.00 0.00 N ATOM 0 H ARG A 44 6.765 0.957 7.203 1.00 0.00 H new ATOM 0 HA ARG A 44 8.295 3.347 7.207 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.794 0.383 7.001 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.092 1.453 6.513 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.480 0.938 8.806 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.913 2.596 8.763 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.839 1.503 10.618 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.617 1.791 9.396 1.00 0.00 H new ATOM 0 HE ARG A 44 8.531 -0.779 8.829 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.110 0.870 11.642 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.408 -0.612 12.299 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.647 -2.681 9.699 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.712 -2.625 11.198 1.00 0.00 H new ATOM 655 N VAL A 45 7.474 2.315 4.278 1.00 0.00 N ATOM 656 CA VAL A 45 7.616 2.363 2.827 1.00 0.00 C ATOM 657 C VAL A 45 7.563 3.790 2.254 1.00 0.00 C ATOM 658 O VAL A 45 6.655 4.136 1.498 1.00 0.00 O ATOM 659 CB VAL A 45 6.579 1.421 2.176 1.00 0.00 C ATOM 660 CG1 VAL A 45 6.935 -0.045 2.458 1.00 0.00 C ATOM 661 CG2 VAL A 45 5.132 1.674 2.630 1.00 0.00 C ATOM 0 H VAL A 45 6.579 1.925 4.573 1.00 0.00 H new ATOM 0 HA VAL A 45 8.616 2.008 2.577 1.00 0.00 H new ATOM 0 HB VAL A 45 6.624 1.636 1.108 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.194 -0.695 1.992 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.921 -0.265 2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.943 -0.217 3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.465 0.973 2.128 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.060 1.535 3.709 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.844 2.694 2.375 1.00 0.00 H new ATOM 671 N CYS A 46 8.578 4.607 2.547 1.00 0.00 N ATOM 672 CA CYS A 46 8.710 5.989 2.081 1.00 0.00 C ATOM 673 C CYS A 46 9.131 6.037 0.609 1.00 0.00 C ATOM 674 O CYS A 46 10.129 6.664 0.260 1.00 0.00 O ATOM 675 CB CYS A 46 9.755 6.696 2.950 1.00 0.00 C ATOM 676 SG CYS A 46 9.900 8.496 2.788 1.00 0.00 S ATOM 0 H CYS A 46 9.358 4.314 3.136 1.00 0.00 H new ATOM 0 HA CYS A 46 7.746 6.491 2.165 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.534 6.469 3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.728 6.259 2.728 1.00 0.00 H new ATOM 681 N HIS A 47 8.398 5.344 -0.264 1.00 0.00 N ATOM 682 CA HIS A 47 8.767 5.171 -1.659 1.00 0.00 C ATOM 683 C HIS A 47 7.821 5.950 -2.570 1.00 0.00 C ATOM 684 O HIS A 47 6.616 5.956 -2.337 1.00 0.00 O ATOM 685 CB HIS A 47 8.825 3.675 -2.010 1.00 0.00 C ATOM 686 CG HIS A 47 7.555 2.875 -1.812 1.00 0.00 C ATOM 687 ND1 HIS A 47 6.264 3.315 -1.995 1.00 0.00 N ATOM 688 CD2 HIS A 47 7.490 1.525 -1.596 1.00 0.00 C ATOM 689 CE1 HIS A 47 5.445 2.260 -1.892 1.00 0.00 C ATOM 690 NE2 HIS A 47 6.146 1.138 -1.661 1.00 0.00 N ATOM 0 H HIS A 47 7.523 4.884 -0.014 1.00 0.00 H new ATOM 0 HA HIS A 47 9.764 5.581 -1.820 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.125 3.583 -3.054 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.612 3.216 -1.411 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.980 4.278 -2.177 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.329 0.872 -1.408 1.00 0.00 H new ATOM 0 HE1 HIS A 47 4.370 2.305 -1.982 1.00 0.00 H new ATOM 698 N GLN A 48 8.386 6.584 -3.595 1.00 0.00 N ATOM 699 CA GLN A 48 7.726 7.221 -4.734 1.00 0.00 C ATOM 700 C GLN A 48 6.307 6.679 -4.982 1.00 0.00 C ATOM 701 O GLN A 48 6.160 5.573 -5.503 1.00 0.00 O ATOM 702 CB GLN A 48 8.622 7.049 -5.979 1.00 0.00 C ATOM 703 CG GLN A 48 9.165 5.624 -6.227 1.00 0.00 C ATOM 704 CD GLN A 48 10.393 5.253 -5.394 1.00 0.00 C ATOM 705 OE1 GLN A 48 10.869 6.027 -4.567 1.00 0.00 O ATOM 706 NE2 GLN A 48 10.917 4.048 -5.591 1.00 0.00 N ATOM 0 H GLN A 48 9.400 6.673 -3.656 1.00 0.00 H new ATOM 0 HA GLN A 48 7.597 8.280 -4.511 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.055 7.359 -6.857 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.469 7.729 -5.890 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.371 4.906 -6.019 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.416 5.524 -7.283 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.507 3.420 -6.282 1.00 0.00 H new ATOM 0 HE22 GLN A 48 11.729 3.751 -5.051 1.00 0.00 H new ATOM 715 N ASP A 49 5.257 7.422 -4.612 1.00 0.00 N ATOM 716 CA ASP A 49 3.892 6.901 -4.609 1.00 0.00 C ATOM 717 C ASP A 49 2.876 8.036 -4.410 1.00 0.00 C ATOM 718 O ASP A 49 3.248 9.203 -4.317 1.00 0.00 O ATOM 719 CB ASP A 49 3.780 5.817 -3.518 1.00 0.00 C ATOM 720 CG ASP A 49 2.459 5.061 -3.491 1.00 0.00 C ATOM 721 OD1 ASP A 49 1.862 4.917 -4.582 1.00 0.00 O ATOM 722 OD2 ASP A 49 2.061 4.649 -2.381 1.00 0.00 O ATOM 0 H ASP A 49 5.332 8.393 -4.309 1.00 0.00 H new ATOM 0 HA ASP A 49 3.661 6.448 -5.573 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.589 5.099 -3.657 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.933 6.285 -2.546 1.00 0.00 H new ATOM 727 N CYS A 50 1.584 7.696 -4.402 1.00 0.00 N ATOM 728 CA CYS A 50 0.469 8.625 -4.321 1.00 0.00 C ATOM 729 C CYS A 50 0.334 9.263 -2.931 1.00 0.00 C ATOM 730 O CYS A 50 -0.201 8.641 -2.015 1.00 0.00 O ATOM 731 CB CYS A 50 -0.819 7.885 -4.696 1.00 0.00 C ATOM 732 SG CYS A 50 -2.109 9.013 -5.193 1.00 0.00 S ATOM 0 H CYS A 50 1.281 6.723 -4.454 1.00 0.00 H new ATOM 0 HA CYS A 50 0.656 9.441 -5.019 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.614 7.187 -5.507 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.160 7.294 -3.846 1.00 0.00 H new ATOM 737 N VAL A 51 0.799 10.502 -2.760 1.00 0.00 N ATOM 738 CA VAL A 51 0.734 11.238 -1.504 1.00 0.00 C ATOM 739 C VAL A 51 -0.560 12.058 -1.453 1.00 0.00 C ATOM 740 O VAL A 51 -0.861 12.823 -2.367 1.00 0.00 O ATOM 741 CB VAL A 51 1.987 12.120 -1.362 1.00 0.00 C ATOM 742 CG1 VAL A 51 1.903 13.128 -0.207 1.00 0.00 C ATOM 743 CG2 VAL A 51 3.222 11.234 -1.139 1.00 0.00 C ATOM 0 H VAL A 51 1.241 11.031 -3.512 1.00 0.00 H new ATOM 0 HA VAL A 51 0.717 10.547 -0.661 1.00 0.00 H new ATOM 0 HB VAL A 51 2.062 12.688 -2.289 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.821 13.714 -0.168 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.054 13.793 -0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.774 12.593 0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 51 4.107 11.862 -1.039 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.089 10.647 -0.230 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.347 10.564 -1.989 1.00 0.00 H new ATOM 753 N CYS A 52 -1.325 11.896 -0.372 1.00 0.00 N ATOM 754 CA CYS A 52 -2.525 12.670 -0.085 1.00 0.00 C ATOM 755 C CYS A 52 -2.260 14.174 0.042 1.00 0.00 C ATOM 756 O CYS A 52 -1.306 14.588 0.696 1.00 0.00 O ATOM 757 CB CYS A 52 -3.220 12.101 1.146 1.00 0.00 C ATOM 758 SG CYS A 52 -4.449 13.227 1.804 1.00 0.00 S ATOM 0 H CYS A 52 -1.117 11.202 0.346 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.193 12.575 -0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.696 11.155 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -2.477 11.886 1.914 1.00 0.00 H new ATOM 763 N GLU A 53 -3.125 14.998 -0.556 1.00 0.00 N ATOM 764 CA GLU A 53 -3.068 16.437 -0.358 1.00 0.00 C ATOM 765 C GLU A 53 -3.500 16.759 1.078 1.00 0.00 C ATOM 766 O GLU A 53 -4.591 16.375 1.497 1.00 0.00 O ATOM 767 CB GLU A 53 -3.945 17.139 -1.408 1.00 0.00 C ATOM 768 CG GLU A 53 -3.461 16.875 -2.845 1.00 0.00 C ATOM 769 CD GLU A 53 -2.077 17.464 -3.098 1.00 0.00 C ATOM 770 OE1 GLU A 53 -1.095 16.746 -2.817 1.00 0.00 O ATOM 771 OE2 GLU A 53 -2.025 18.624 -3.562 1.00 0.00 O ATOM 0 H GLU A 53 -3.870 14.687 -1.179 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.051 16.806 -0.492 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.975 16.797 -1.305 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.945 18.212 -1.219 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.437 15.801 -3.028 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.172 17.303 -3.552 1.00 0.00 H new ATOM 778 N GLU A 54 -2.652 17.479 1.820 1.00 0.00 N ATOM 779 CA GLU A 54 -2.757 17.721 3.262 1.00 0.00 C ATOM 780 C GLU A 54 -4.077 18.361 3.722 1.00 0.00 C ATOM 781 O GLU A 54 -4.339 18.424 4.923 1.00 0.00 O ATOM 782 CB GLU A 54 -1.574 18.576 3.745 1.00 0.00 C ATOM 783 CG GLU A 54 -0.193 18.038 3.332 1.00 0.00 C ATOM 784 CD GLU A 54 0.344 18.699 2.063 1.00 0.00 C ATOM 785 OE1 GLU A 54 -0.154 18.329 0.977 1.00 0.00 O ATOM 786 OE2 GLU A 54 1.228 19.570 2.203 1.00 0.00 O ATOM 0 H GLU A 54 -1.834 17.931 1.411 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.736 16.730 3.716 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.689 19.587 3.355 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.613 18.648 4.832 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.513 18.199 4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.259 16.961 3.175 1.00 0.00 H new ATOM 793 N GLY A 55 -4.891 18.867 2.792 1.00 0.00 N ATOM 794 CA GLY A 55 -6.246 19.298 3.089 1.00 0.00 C ATOM 795 C GLY A 55 -7.075 18.138 3.643 1.00 0.00 C ATOM 796 O GLY A 55 -7.893 18.338 4.539 1.00 0.00 O ATOM 0 H GLY A 55 -4.623 18.986 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.223 20.113 3.813 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.715 19.687 2.185 1.00 0.00 H new ATOM 800 N PHE A 56 -6.869 16.928 3.112 1.00 0.00 N ATOM 801 CA PHE A 56 -7.532 15.730 3.598 1.00 0.00 C ATOM 802 C PHE A 56 -6.650 15.040 4.642 1.00 0.00 C ATOM 803 O PHE A 56 -5.500 15.426 4.851 1.00 0.00 O ATOM 804 CB PHE A 56 -7.787 14.781 2.425 1.00 0.00 C ATOM 805 CG PHE A 56 -8.418 15.387 1.191 1.00 0.00 C ATOM 806 CD1 PHE A 56 -9.813 15.538 1.105 1.00 0.00 C ATOM 807 CD2 PHE A 56 -7.610 15.674 0.077 1.00 0.00 C ATOM 808 CE1 PHE A 56 -10.396 15.968 -0.101 1.00 0.00 C ATOM 809 CE2 PHE A 56 -8.191 16.127 -1.116 1.00 0.00 C ATOM 810 CZ PHE A 56 -9.587 16.268 -1.210 1.00 0.00 C ATOM 0 H PHE A 56 -6.235 16.760 2.331 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.482 16.000 4.058 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.837 14.332 2.137 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.429 13.972 2.774 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -10.435 15.325 1.962 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -6.540 15.545 0.140 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.469 16.068 -0.175 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.566 16.368 -1.963 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.036 16.606 -2.132 1.00 0.00 H new ATOM 820 N TYR A 57 -7.185 13.992 5.266 1.00 0.00 N ATOM 821 CA TYR A 57 -6.514 13.140 6.230 1.00 0.00 C ATOM 822 C TYR A 57 -6.854 11.692 5.906 1.00 0.00 C ATOM 823 O TYR A 57 -7.964 11.403 5.459 1.00 0.00 O ATOM 824 CB TYR A 57 -6.991 13.482 7.639 1.00 0.00 C ATOM 825 CG TYR A 57 -6.752 14.916 8.024 1.00 0.00 C ATOM 826 CD1 TYR A 57 -5.436 15.291 8.328 1.00 0.00 C ATOM 827 CD2 TYR A 57 -7.720 15.893 7.730 1.00 0.00 C ATOM 828 CE1 TYR A 57 -5.040 16.629 8.154 1.00 0.00 C ATOM 829 CE2 TYR A 57 -7.324 17.231 7.569 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.964 17.570 7.670 1.00 0.00 C ATOM 831 OH TYR A 57 -5.553 18.829 7.361 1.00 0.00 O ATOM 0 H TYR A 57 -8.149 13.704 5.100 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.436 13.291 6.180 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.057 13.267 7.715 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.483 12.833 8.353 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.732 14.558 8.693 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -8.759 15.617 7.629 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -4.031 16.932 8.391 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -8.061 17.995 7.369 1.00 0.00 H new ATOM 0 HH TYR A 57 -5.195 18.842 6.449 1.00 0.00 H new ATOM 841 N ARG A 58 -5.892 10.786 6.086 1.00 0.00 N ATOM 842 CA ARG A 58 -6.070 9.392 5.702 1.00 0.00 C ATOM 843 C ARG A 58 -7.098 8.717 6.616 1.00 0.00 C ATOM 844 O ARG A 58 -6.795 8.456 7.779 1.00 0.00 O ATOM 845 CB ARG A 58 -4.738 8.627 5.730 1.00 0.00 C ATOM 846 CG ARG A 58 -3.560 9.399 5.113 1.00 0.00 C ATOM 847 CD ARG A 58 -2.369 8.482 4.799 1.00 0.00 C ATOM 848 NE ARG A 58 -2.196 7.423 5.805 1.00 0.00 N ATOM 849 CZ ARG A 58 -1.592 6.250 5.577 1.00 0.00 C ATOM 850 NH1 ARG A 58 -0.786 6.076 4.525 1.00 0.00 N ATOM 851 NH2 ARG A 58 -1.841 5.220 6.386 1.00 0.00 N ATOM 0 H ARG A 58 -4.982 10.996 6.496 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.441 9.371 4.677 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.495 8.379 6.763 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.861 7.685 5.196 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -3.889 9.891 4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.242 10.183 5.800 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.512 8.028 3.818 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.459 9.079 4.744 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.562 7.594 6.742 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.621 6.846 3.876 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.336 5.174 4.371 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.486 5.330 7.169 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.387 4.321 6.222 1.00 0.00 H new ATOM 865 N ASN A 59 -8.292 8.395 6.102 1.00 0.00 N ATOM 866 CA ASN A 59 -9.251 7.558 6.823 1.00 0.00 C ATOM 867 C ASN A 59 -8.625 6.212 7.177 1.00 0.00 C ATOM 868 O ASN A 59 -8.883 5.661 8.244 1.00 0.00 O ATOM 869 CB ASN A 59 -10.530 7.362 6.001 1.00 0.00 C ATOM 870 CG ASN A 59 -11.712 7.042 6.905 1.00 0.00 C ATOM 871 OD1 ASN A 59 -12.112 7.874 7.712 1.00 0.00 O ATOM 872 ND2 ASN A 59 -12.299 5.857 6.769 1.00 0.00 N ATOM 0 H ASN A 59 -8.615 8.705 5.185 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.520 8.066 7.749 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.740 8.264 5.427 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.386 6.554 5.284 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.106 5.619 7.345 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.942 5.186 6.088 1.00 0.00 H new ATOM 879 N LYS A 60 -7.788 5.697 6.271 1.00 0.00 N ATOM 880 CA LYS A 60 -6.935 4.545 6.520 1.00 0.00 C ATOM 881 C LYS A 60 -5.581 4.756 5.848 1.00 0.00 C ATOM 882 O LYS A 60 -4.550 4.788 6.517 1.00 0.00 O ATOM 883 CB LYS A 60 -7.638 3.223 6.166 1.00 0.00 C ATOM 884 CG LYS A 60 -8.260 3.145 4.760 1.00 0.00 C ATOM 885 CD LYS A 60 -8.986 1.813 4.523 1.00 0.00 C ATOM 886 CE LYS A 60 -10.254 1.665 5.374 1.00 0.00 C ATOM 887 NZ LYS A 60 -11.000 0.446 5.013 1.00 0.00 N ATOM 0 H LYS A 60 -7.687 6.080 5.331 1.00 0.00 H new ATOM 0 HA LYS A 60 -6.737 4.455 7.588 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -6.917 2.412 6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.424 3.045 6.900 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -8.962 3.968 4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -7.478 3.270 4.011 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.250 1.732 3.469 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -8.307 0.990 4.746 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -9.984 1.630 6.430 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.891 2.539 5.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.852 0.372 5.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.277 0.492 4.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -10.398 -0.388 5.168 1.00 0.00 H new ATOM 901 N ASP A 61 -5.602 4.939 4.526 1.00 0.00 N ATOM 902 CA ASP A 61 -4.412 5.072 3.705 1.00 0.00 C ATOM 903 C ASP A 61 -4.751 5.925 2.492 1.00 0.00 C ATOM 904 O ASP A 61 -4.624 7.144 2.508 1.00 0.00 O ATOM 905 CB ASP A 61 -3.918 3.682 3.271 1.00 0.00 C ATOM 906 CG ASP A 61 -3.155 2.944 4.367 1.00 0.00 C ATOM 907 OD1 ASP A 61 -1.928 3.170 4.462 1.00 0.00 O ATOM 908 OD2 ASP A 61 -3.811 2.154 5.079 1.00 0.00 O ATOM 0 H ASP A 61 -6.469 4.999 3.992 1.00 0.00 H new ATOM 0 HA ASP A 61 -3.615 5.552 4.273 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -4.773 3.080 2.964 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -3.274 3.789 2.398 1.00 0.00 H new ATOM 913 N ASP A 62 -5.224 5.250 1.448 1.00 0.00 N ATOM 914 CA ASP A 62 -5.573 5.841 0.167 1.00 0.00 C ATOM 915 C ASP A 62 -6.845 6.670 0.316 1.00 0.00 C ATOM 916 O ASP A 62 -7.040 7.666 -0.376 1.00 0.00 O ATOM 917 CB ASP A 62 -5.747 4.746 -0.895 1.00 0.00 C ATOM 918 CG ASP A 62 -6.937 3.831 -0.613 1.00 0.00 C ATOM 919 OD1 ASP A 62 -6.979 3.290 0.516 1.00 0.00 O ATOM 920 OD2 ASP A 62 -7.789 3.701 -1.517 1.00 0.00 O ATOM 0 H ASP A 62 -5.379 4.242 1.475 1.00 0.00 H new ATOM 0 HA ASP A 62 -4.767 6.498 -0.161 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.876 5.211 -1.872 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -4.838 4.147 -0.945 1.00 0.00 H new ATOM 925 N LYS A 63 -7.725 6.237 1.224 1.00 0.00 N ATOM 926 CA LYS A 63 -8.977 6.911 1.480 1.00 0.00 C ATOM 927 C LYS A 63 -8.724 8.216 2.240 1.00 0.00 C ATOM 928 O LYS A 63 -9.021 8.309 3.429 1.00 0.00 O ATOM 929 CB LYS A 63 -9.938 5.975 2.233 1.00 0.00 C ATOM 930 CG LYS A 63 -10.156 4.608 1.564 1.00 0.00 C ATOM 931 CD LYS A 63 -10.605 4.723 0.103 1.00 0.00 C ATOM 932 CE LYS A 63 -10.915 3.333 -0.465 1.00 0.00 C ATOM 933 NZ LYS A 63 -11.205 3.401 -1.908 1.00 0.00 N ATOM 0 H LYS A 63 -7.578 5.406 1.797 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.453 7.171 0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -9.553 5.815 3.240 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -10.902 6.472 2.336 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -9.230 4.035 1.610 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.905 4.050 2.126 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -11.489 5.357 0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -9.824 5.200 -0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -10.068 2.669 -0.292 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.768 2.904 0.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.411 2.447 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.028 4.016 -2.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.381 3.788 -2.410 1.00 0.00 H new ATOM 947 N CYS A 64 -8.159 9.224 1.571 1.00 0.00 N ATOM 948 CA CYS A 64 -7.973 10.533 2.180 1.00 0.00 C ATOM 949 C CYS A 64 -9.285 11.307 2.140 1.00 0.00 C ATOM 950 O CYS A 64 -9.825 11.544 1.060 1.00 0.00 O ATOM 951 CB CYS A 64 -6.822 11.329 1.559 1.00 0.00 C ATOM 952 SG CYS A 64 -5.719 11.971 2.840 1.00 0.00 S ATOM 0 H CYS A 64 -7.825 9.154 0.610 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.683 10.376 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -6.261 10.692 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.221 12.154 0.970 1.00 0.00 H new ATOM 957 N VAL A 65 -9.802 11.675 3.313 1.00 0.00 N ATOM 958 CA VAL A 65 -11.105 12.295 3.493 1.00 0.00 C ATOM 959 C VAL A 65 -10.946 13.576 4.309 1.00 0.00 C ATOM 960 O VAL A 65 -9.900 13.805 4.908 1.00 0.00 O ATOM 961 CB VAL A 65 -12.049 11.309 4.200 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.277 10.048 3.359 1.00 0.00 C ATOM 963 CG2 VAL A 65 -11.524 10.926 5.594 1.00 0.00 C ATOM 0 H VAL A 65 -9.303 11.542 4.192 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.535 12.550 2.524 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.005 11.819 4.321 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -12.949 9.373 3.889 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.721 10.324 2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.324 9.549 3.186 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.216 10.228 6.064 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -10.545 10.457 5.498 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.438 11.822 6.209 1.00 0.00 H new ATOM 973 N SER A 66 -11.970 14.425 4.348 1.00 0.00 N ATOM 974 CA SER A 66 -11.917 15.619 5.179 1.00 0.00 C ATOM 975 C SER A 66 -11.888 15.243 6.662 1.00 0.00 C ATOM 976 O SER A 66 -12.421 14.207 7.063 1.00 0.00 O ATOM 977 CB SER A 66 -13.136 16.503 4.898 1.00 0.00 C ATOM 978 OG SER A 66 -13.121 17.635 5.747 1.00 0.00 O ATOM 0 H SER A 66 -12.835 14.309 3.820 1.00 0.00 H new ATOM 0 HA SER A 66 -11.006 16.167 4.938 1.00 0.00 H new ATOM 0 HB2 SER A 66 -13.132 16.821 3.855 1.00 0.00 H new ATOM 0 HB3 SER A 66 -14.052 15.933 5.054 1.00 0.00 H new ATOM 0 HG SER A 66 -13.898 18.199 5.553 1.00 0.00 H new ATOM 984 N ALA A 67 -11.349 16.140 7.490 1.00 0.00 N ATOM 985 CA ALA A 67 -11.455 16.044 8.940 1.00 0.00 C ATOM 986 C ALA A 67 -12.931 15.903 9.327 1.00 0.00 C ATOM 987 O ALA A 67 -13.292 15.167 10.244 1.00 0.00 O ATOM 988 CB ALA A 67 -10.860 17.301 9.569 1.00 0.00 C ATOM 0 H ALA A 67 -10.826 16.955 7.169 1.00 0.00 H new ATOM 0 HA ALA A 67 -10.908 15.173 9.301 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.936 17.236 10.654 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -9.812 17.390 9.283 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -11.407 18.177 9.219 1.00 0.00 H new ATOM 994 N GLU A 68 -13.792 16.582 8.568 1.00 0.00 N ATOM 995 CA GLU A 68 -15.234 16.516 8.711 1.00 0.00 C ATOM 996 C GLU A 68 -15.721 15.067 8.594 1.00 0.00 C ATOM 997 O GLU A 68 -16.612 14.651 9.328 1.00 0.00 O ATOM 998 CB GLU A 68 -15.866 17.403 7.633 1.00 0.00 C ATOM 999 CG GLU A 68 -15.337 18.847 7.697 1.00 0.00 C ATOM 1000 CD GLU A 68 -15.793 19.640 6.479 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -15.213 19.381 5.401 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -16.710 20.474 6.642 1.00 0.00 O ATOM 0 H GLU A 68 -13.491 17.207 7.820 1.00 0.00 H new ATOM 0 HA GLU A 68 -15.530 16.876 9.696 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -15.658 16.983 6.649 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -16.949 17.407 7.755 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -15.693 19.330 8.607 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -14.248 18.839 7.746 1.00 0.00 H new ATOM 1009 N ASP A 69 -15.126 14.292 7.678 1.00 0.00 N ATOM 1010 CA ASP A 69 -15.431 12.877 7.550 1.00 0.00 C ATOM 1011 C ASP A 69 -14.897 12.144 8.775 1.00 0.00 C ATOM 1012 O ASP A 69 -15.650 11.424 9.420 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.826 12.290 6.271 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.355 10.881 6.024 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -14.767 9.943 6.604 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -16.333 10.770 5.257 1.00 0.00 O ATOM 0 H ASP A 69 -14.428 14.631 7.016 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.512 12.753 7.486 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -15.068 12.929 5.422 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.739 12.267 6.354 1.00 0.00 H new ATOM 1021 N CYS A 70 -13.613 12.344 9.097 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.944 11.701 10.232 1.00 0.00 C ATOM 1023 C CYS A 70 -13.820 11.740 11.483 1.00 0.00 C ATOM 1024 O CYS A 70 -14.061 10.711 12.116 1.00 0.00 O ATOM 1025 CB CYS A 70 -11.603 12.380 10.542 1.00 0.00 C ATOM 1026 SG CYS A 70 -10.406 12.412 9.200 1.00 0.00 S ATOM 0 H CYS A 70 -13.002 12.966 8.568 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.765 10.663 9.950 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -11.801 13.407 10.850 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -11.150 11.873 11.394 1.00 0.00 H new ATOM 1031 N GLU A 71 -14.310 12.940 11.808 1.00 0.00 N ATOM 1032 CA GLU A 71 -15.193 13.201 12.936 1.00 0.00 C ATOM 1033 C GLU A 71 -16.393 12.248 12.978 1.00 0.00 C ATOM 1034 O GLU A 71 -16.812 11.837 14.055 1.00 0.00 O ATOM 1035 CB GLU A 71 -15.653 14.663 12.879 1.00 0.00 C ATOM 1036 CG GLU A 71 -14.500 15.636 13.185 1.00 0.00 C ATOM 1037 CD GLU A 71 -14.809 17.050 12.702 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -15.948 17.502 12.946 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -13.893 17.664 12.109 1.00 0.00 O ATOM 0 H GLU A 71 -14.093 13.780 11.272 1.00 0.00 H new ATOM 0 HA GLU A 71 -14.635 13.023 13.855 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -16.058 14.879 11.890 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -16.460 14.819 13.595 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -14.313 15.651 14.259 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -13.587 15.280 12.707 1.00 0.00 H new ATOM 1046 N LEU A 72 -16.962 11.915 11.818 1.00 0.00 N ATOM 1047 CA LEU A 72 -18.099 11.007 11.723 1.00 0.00 C ATOM 1048 C LEU A 72 -17.613 9.556 11.730 1.00 0.00 C ATOM 1049 O LEU A 72 -18.139 8.727 12.470 1.00 0.00 O ATOM 1050 CB LEU A 72 -18.909 11.309 10.454 1.00 0.00 C ATOM 1051 CG LEU A 72 -19.444 12.750 10.392 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -20.104 12.983 9.028 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -20.459 13.038 11.505 1.00 0.00 C ATOM 0 H LEU A 72 -16.644 12.271 10.917 1.00 0.00 H new ATOM 0 HA LEU A 72 -18.749 11.154 12.586 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -18.283 11.125 9.581 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -19.748 10.616 10.396 1.00 0.00 H new ATOM 0 HG LEU A 72 -18.601 13.426 10.532 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -20.485 14.003 8.978 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -19.369 12.831 8.237 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -20.928 12.281 8.898 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -20.809 14.067 11.421 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -21.306 12.358 11.410 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -19.985 12.894 12.476 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.620 9.255 10.888 1.00 0.00 N ATOM 1066 CA ASP A 73 -16.059 7.926 10.687 1.00 0.00 C ATOM 1067 C ASP A 73 -15.628 7.296 12.009 1.00 0.00 C ATOM 1068 O ASP A 73 -15.933 6.135 12.265 1.00 0.00 O ATOM 1069 CB ASP A 73 -14.867 8.021 9.723 1.00 0.00 C ATOM 1070 CG ASP A 73 -14.183 6.672 9.513 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -13.304 6.343 10.339 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -14.530 5.993 8.520 1.00 0.00 O ATOM 0 H ASP A 73 -16.171 9.963 10.307 1.00 0.00 H new ATOM 0 HA ASP A 73 -16.828 7.284 10.257 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -15.209 8.406 8.762 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -14.143 8.736 10.113 1.00 0.00 H new