USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 324 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 22 THR OG1 : rot -25:sc= 0.0594 USER MOD Set 1.2: A 25 THR OG1 : rot -71:sc= 2.42 USER MOD Set 1.3: A 27 CYS SG : rot -78:sc= 0.449 USER MOD Single : A 12 SER OG : rot 180:sc= -2.25! USER MOD Single : A 15 GLN : amide:sc= -0.611 X(o=-0.61,f=-0.11) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 108:sc= 0.273 USER MOD Single : A 26 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0336) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= 1.1 (180deg=1.05) USER MOD Single : A 32 SER OG : rot 78:sc= -0.24 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.821 X(o=-0.82,f=-1) USER MOD Single : A 39 ASN : amide:sc= 0.388 K(o=0.39,f=-0.3) USER MOD Single : A 40 HIS : no HE2:sc= -0.548 X(o=-0.55,f=-0.58) USER MOD Single : A 42 ASN : amide:sc= 0.115 K(o=0.12,f=-8.2!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.03) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.19 K(o=1.2,f=-0.0045) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.441 -1.729 -4.157 1.00 0.00 N ATOM 110 CA SER A 12 13.931 -2.105 -2.844 1.00 0.00 C ATOM 111 C SER A 12 12.873 -2.913 -2.079 1.00 0.00 C ATOM 112 O SER A 12 11.785 -3.174 -2.588 1.00 0.00 O ATOM 113 CB SER A 12 14.215 -0.792 -2.118 1.00 0.00 C ATOM 114 OG SER A 12 15.439 -0.765 -1.413 1.00 0.00 O ATOM 0 HA SER A 12 14.820 -2.732 -2.917 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.212 0.019 -2.846 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.403 -0.595 -1.418 1.00 0.00 H new ATOM 0 HG SER A 12 15.547 0.107 -0.979 1.00 0.00 H new ATOM 120 N PRO A 13 13.189 -3.310 -0.847 1.00 0.00 N ATOM 121 CA PRO A 13 12.391 -4.195 -0.010 1.00 0.00 C ATOM 122 C PRO A 13 11.073 -3.558 0.398 1.00 0.00 C ATOM 123 O PRO A 13 10.076 -4.240 0.627 1.00 0.00 O ATOM 124 CB PRO A 13 13.235 -4.404 1.250 1.00 0.00 C ATOM 125 CG PRO A 13 14.641 -3.955 0.866 1.00 0.00 C ATOM 126 CD PRO A 13 14.396 -2.898 -0.182 1.00 0.00 C ATOM 0 HA PRO A 13 12.151 -5.115 -0.544 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.849 -3.819 2.085 1.00 0.00 H new ATOM 0 HB3 PRO A 13 13.226 -5.448 1.562 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.183 -3.554 1.723 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.233 -4.781 0.473 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.282 -1.913 0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.230 -2.834 -0.881 1.00 0.00 H new ATOM 134 N GLU A 14 11.090 -2.231 0.483 1.00 0.00 N ATOM 135 CA GLU A 14 9.910 -1.447 0.793 1.00 0.00 C ATOM 136 C GLU A 14 9.262 -0.970 -0.489 1.00 0.00 C ATOM 137 O GLU A 14 8.049 -0.815 -0.545 1.00 0.00 O ATOM 138 CB GLU A 14 10.315 -0.229 1.614 1.00 0.00 C ATOM 139 CG GLU A 14 11.180 -0.656 2.792 1.00 0.00 C ATOM 140 CD GLU A 14 11.485 0.505 3.736 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.451 1.669 3.271 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.751 0.227 4.928 1.00 0.00 O ATOM 0 H GLU A 14 11.930 -1.671 0.337 1.00 0.00 H new ATOM 0 HA GLU A 14 9.209 -2.065 1.355 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.862 0.476 0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.426 0.288 1.974 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.673 -1.447 3.344 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.115 -1.075 2.421 1.00 0.00 H new ATOM 149 N GLN A 15 10.080 -0.739 -1.513 1.00 0.00 N ATOM 150 CA GLN A 15 9.625 -0.192 -2.775 1.00 0.00 C ATOM 151 C GLN A 15 8.918 -1.259 -3.604 1.00 0.00 C ATOM 152 O GLN A 15 8.271 -0.932 -4.594 1.00 0.00 O ATOM 153 CB GLN A 15 10.839 0.341 -3.542 1.00 0.00 C ATOM 154 CG GLN A 15 11.597 1.465 -2.829 1.00 0.00 C ATOM 155 CD GLN A 15 10.706 2.661 -2.533 1.00 0.00 C ATOM 156 OE1 GLN A 15 10.696 3.647 -3.264 1.00 0.00 O ATOM 157 NE2 GLN A 15 9.951 2.572 -1.446 1.00 0.00 N ATOM 0 H GLN A 15 11.082 -0.929 -1.484 1.00 0.00 H new ATOM 0 HA GLN A 15 8.915 0.613 -2.584 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.527 -0.484 -3.727 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.508 0.704 -4.515 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.014 1.085 -1.896 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.437 1.784 -3.447 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.990 1.734 -0.865 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.332 3.341 -1.191 1.00 0.00 H new ATOM 166 N GLU A 16 9.032 -2.526 -3.211 1.00 0.00 N ATOM 167 CA GLU A 16 8.379 -3.596 -3.948 1.00 0.00 C ATOM 168 C GLU A 16 6.927 -3.688 -3.507 1.00 0.00 C ATOM 169 O GLU A 16 6.110 -4.326 -4.171 1.00 0.00 O ATOM 170 CB GLU A 16 9.126 -4.918 -3.766 1.00 0.00 C ATOM 171 CG GLU A 16 9.108 -5.350 -2.303 1.00 0.00 C ATOM 172 CD GLU A 16 9.687 -6.756 -2.145 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.932 -6.880 -2.188 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.879 -7.699 -1.984 1.00 0.00 O ATOM 0 H GLU A 16 9.564 -2.831 -2.396 1.00 0.00 H new ATOM 0 HA GLU A 16 8.399 -3.376 -5.015 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.666 -5.689 -4.384 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.156 -4.809 -4.106 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.684 -4.645 -1.704 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.086 -5.328 -1.925 1.00 0.00 H new ATOM 181 N ALA A 17 6.612 -3.043 -2.383 1.00 0.00 N ATOM 182 CA ALA A 17 5.241 -2.866 -1.964 1.00 0.00 C ATOM 183 C ALA A 17 4.817 -1.422 -2.172 1.00 0.00 C ATOM 184 O ALA A 17 3.766 -1.183 -2.755 1.00 0.00 O ATOM 185 CB ALA A 17 5.084 -3.306 -0.511 1.00 0.00 C ATOM 0 H ALA A 17 7.300 -2.636 -1.750 1.00 0.00 H new ATOM 0 HA ALA A 17 4.585 -3.490 -2.571 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.048 -3.171 -0.200 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.356 -4.357 -0.418 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.735 -2.705 0.124 1.00 0.00 H new ATOM 191 N ILE A 18 5.617 -0.461 -1.710 1.00 0.00 N ATOM 192 CA ILE A 18 5.265 0.949 -1.783 1.00 0.00 C ATOM 193 C ILE A 18 5.065 1.407 -3.211 1.00 0.00 C ATOM 194 O ILE A 18 4.046 2.022 -3.494 1.00 0.00 O ATOM 195 CB ILE A 18 6.332 1.800 -1.086 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.026 1.742 0.403 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.303 3.259 -1.551 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.210 2.236 1.227 1.00 0.00 C ATOM 0 H ILE A 18 6.523 -0.641 -1.277 1.00 0.00 H new ATOM 0 HA ILE A 18 4.315 1.080 -1.265 1.00 0.00 H new ATOM 0 HB ILE A 18 7.322 1.412 -1.324 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.148 2.351 0.621 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.783 0.718 0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.077 3.823 -1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.484 3.302 -2.625 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.327 3.692 -1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.963 2.183 2.287 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.080 1.610 1.026 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.435 3.268 0.958 1.00 0.00 H new ATOM 210 N GLU A 19 6.000 1.131 -4.118 1.00 0.00 N ATOM 211 CA GLU A 19 5.846 1.655 -5.463 1.00 0.00 C ATOM 212 C GLU A 19 4.742 0.921 -6.213 1.00 0.00 C ATOM 213 O GLU A 19 4.207 1.441 -7.188 1.00 0.00 O ATOM 214 CB GLU A 19 7.175 1.602 -6.200 1.00 0.00 C ATOM 215 CG GLU A 19 8.210 2.353 -5.375 1.00 0.00 C ATOM 216 CD GLU A 19 9.407 2.786 -6.220 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.152 1.891 -6.675 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.566 4.013 -6.407 1.00 0.00 O ATOM 0 H GLU A 19 6.837 0.571 -3.953 1.00 0.00 H new ATOM 0 HA GLU A 19 5.542 2.700 -5.403 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.486 0.568 -6.348 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.079 2.051 -7.189 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.747 3.231 -4.924 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.553 1.718 -4.558 1.00 0.00 H new ATOM 225 N SER A 20 4.398 -0.284 -5.759 1.00 0.00 N ATOM 226 CA SER A 20 3.367 -1.073 -6.410 1.00 0.00 C ATOM 227 C SER A 20 2.016 -0.609 -5.893 1.00 0.00 C ATOM 228 O SER A 20 1.008 -0.660 -6.596 1.00 0.00 O ATOM 229 CB SER A 20 3.580 -2.549 -6.077 1.00 0.00 C ATOM 230 OG SER A 20 2.793 -3.351 -6.931 1.00 0.00 O ATOM 0 H SER A 20 4.820 -0.729 -4.944 1.00 0.00 H new ATOM 0 HA SER A 20 3.410 -0.947 -7.492 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.633 -2.808 -6.188 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.313 -2.739 -5.037 1.00 0.00 H new ATOM 0 HG SER A 20 2.934 -4.296 -6.714 1.00 0.00 H new ATOM 236 N PHE A 21 2.021 -0.149 -4.645 1.00 0.00 N ATOM 237 CA PHE A 21 0.844 0.267 -3.927 1.00 0.00 C ATOM 238 C PHE A 21 0.501 1.697 -4.291 1.00 0.00 C ATOM 239 O PHE A 21 -0.579 1.988 -4.790 1.00 0.00 O ATOM 240 CB PHE A 21 1.196 0.160 -2.450 1.00 0.00 C ATOM 241 CG PHE A 21 0.059 0.387 -1.498 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.420 1.680 -1.252 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.505 -0.714 -0.850 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.474 1.871 -0.347 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.546 -0.522 0.064 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.031 0.769 0.316 1.00 0.00 C ATOM 0 H PHE A 21 2.877 -0.057 -4.098 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.022 -0.349 -4.171 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.611 -0.831 -2.264 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.982 0.882 -2.228 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.021 2.527 -1.757 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.139 -1.709 -1.054 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.855 2.864 -0.161 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.977 -1.369 0.576 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.835 0.915 1.022 1.00 0.00 H new ATOM 256 N THR A 22 1.450 2.592 -4.032 1.00 0.00 N ATOM 257 CA THR A 22 1.329 4.001 -4.328 1.00 0.00 C ATOM 258 C THR A 22 1.021 4.267 -5.807 1.00 0.00 C ATOM 259 O THR A 22 0.388 5.275 -6.113 1.00 0.00 O ATOM 260 CB THR A 22 2.642 4.633 -3.883 1.00 0.00 C ATOM 261 OG1 THR A 22 2.468 6.004 -3.615 1.00 0.00 O ATOM 262 CG2 THR A 22 3.711 4.473 -4.963 1.00 0.00 C ATOM 0 H THR A 22 2.341 2.344 -3.601 1.00 0.00 H new ATOM 0 HA THR A 22 0.484 4.440 -3.798 1.00 0.00 H new ATOM 0 HB THR A 22 2.963 4.123 -2.975 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.704 6.343 -4.127 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.641 4.931 -4.625 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.878 3.413 -5.156 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.378 4.960 -5.879 1.00 0.00 H new ATOM 270 N SER A 23 1.448 3.398 -6.730 1.00 0.00 N ATOM 271 CA SER A 23 1.101 3.536 -8.130 1.00 0.00 C ATOM 272 C SER A 23 -0.271 2.942 -8.441 1.00 0.00 C ATOM 273 O SER A 23 -0.950 3.407 -9.355 1.00 0.00 O ATOM 274 CB SER A 23 2.163 2.815 -8.943 1.00 0.00 C ATOM 275 OG SER A 23 3.349 3.580 -8.978 1.00 0.00 O ATOM 0 H SER A 23 2.037 2.592 -6.521 1.00 0.00 H new ATOM 0 HA SER A 23 1.057 4.596 -8.381 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.365 1.837 -8.506 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.802 2.643 -9.957 1.00 0.00 H new ATOM 0 HG SER A 23 4.029 3.156 -8.414 1.00 0.00 H new ATOM 281 N LEU A 24 -0.689 1.917 -7.695 1.00 0.00 N ATOM 282 CA LEU A 24 -1.997 1.296 -7.875 1.00 0.00 C ATOM 283 C LEU A 24 -3.093 2.105 -7.174 1.00 0.00 C ATOM 284 O LEU A 24 -4.276 1.920 -7.461 1.00 0.00 O ATOM 285 CB LEU A 24 -1.913 -0.131 -7.327 1.00 0.00 C ATOM 286 CG LEU A 24 -3.215 -0.931 -7.430 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.679 -1.066 -8.877 1.00 0.00 C ATOM 288 CD2 LEU A 24 -2.969 -2.321 -6.855 1.00 0.00 C ATOM 0 H LEU A 24 -0.130 1.497 -6.952 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.263 1.272 -8.932 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.129 -0.667 -7.863 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.611 -0.087 -6.281 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.993 -0.405 -6.876 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.605 -1.639 -8.910 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.850 -0.075 -9.298 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.913 -1.580 -9.458 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.885 -2.908 -6.919 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.181 -2.815 -7.423 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.665 -2.235 -5.812 1.00 0.00 H new ATOM 300 N THR A 25 -2.706 2.999 -6.260 1.00 0.00 N ATOM 301 CA THR A 25 -3.645 3.786 -5.465 1.00 0.00 C ATOM 302 C THR A 25 -3.456 5.274 -5.672 1.00 0.00 C ATOM 303 O THR A 25 -4.200 6.070 -5.102 1.00 0.00 O ATOM 304 CB THR A 25 -3.473 3.456 -3.982 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.175 3.831 -3.586 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.622 1.968 -3.705 1.00 0.00 C ATOM 0 H THR A 25 -1.727 3.196 -6.052 1.00 0.00 H new ATOM 0 HA THR A 25 -4.651 3.525 -5.795 1.00 0.00 H new ATOM 0 HB THR A 25 -4.245 3.994 -3.432 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.522 3.213 -3.977 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.492 1.782 -2.639 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.614 1.638 -4.013 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.867 1.416 -4.265 1.00 0.00 H new ATOM 314 N LYS A 26 -2.467 5.651 -6.490 1.00 0.00 N ATOM 315 CA LYS A 26 -2.309 7.022 -6.950 1.00 0.00 C ATOM 316 C LYS A 26 -2.040 7.992 -5.794 1.00 0.00 C ATOM 317 O LYS A 26 -2.072 9.208 -5.989 1.00 0.00 O ATOM 318 CB LYS A 26 -3.556 7.391 -7.769 1.00 0.00 C ATOM 319 CG LYS A 26 -4.052 6.213 -8.630 1.00 0.00 C ATOM 320 CD LYS A 26 -3.091 5.918 -9.781 1.00 0.00 C ATOM 321 CE LYS A 26 -3.530 4.654 -10.520 1.00 0.00 C ATOM 322 NZ LYS A 26 -4.793 4.861 -11.256 1.00 0.00 N ATOM 0 H LYS A 26 -1.758 5.010 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.428 7.104 -7.586 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.352 7.707 -7.095 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.328 8.240 -8.413 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.159 5.325 -8.007 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.040 6.443 -9.029 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.067 6.762 -10.470 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.079 5.791 -9.397 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.749 4.350 -11.217 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.654 3.840 -9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.006 4.017 -11.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.566 5.026 -10.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.699 5.686 -11.882 1.00 0.00 H new ATOM 336 N CYS A 27 -1.776 7.454 -4.597 1.00 0.00 N ATOM 337 CA CYS A 27 -1.513 8.236 -3.402 1.00 0.00 C ATOM 338 C CYS A 27 -0.021 8.539 -3.247 1.00 0.00 C ATOM 339 O CYS A 27 0.753 8.403 -4.192 1.00 0.00 O ATOM 340 CB CYS A 27 -2.059 7.473 -2.189 1.00 0.00 C ATOM 341 SG CYS A 27 -1.047 6.004 -1.883 1.00 0.00 S ATOM 0 H CYS A 27 -1.741 6.447 -4.438 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.016 9.200 -3.482 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.055 8.118 -1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.094 7.182 -2.367 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.366 5.073 -2.732 1.00 0.00 H new ATOM 347 N ASP A 28 0.376 8.955 -2.041 1.00 0.00 N ATOM 348 CA ASP A 28 1.756 9.276 -1.711 1.00 0.00 C ATOM 349 C ASP A 28 2.479 8.036 -1.166 1.00 0.00 C ATOM 350 O ASP A 28 1.864 7.226 -0.469 1.00 0.00 O ATOM 351 CB ASP A 28 1.741 10.408 -0.686 1.00 0.00 C ATOM 352 CG ASP A 28 3.134 10.982 -0.467 1.00 0.00 C ATOM 353 OD1 ASP A 28 3.877 10.379 0.340 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.443 12.017 -1.099 1.00 0.00 O ATOM 0 H ASP A 28 -0.267 9.078 -1.259 1.00 0.00 H new ATOM 0 HA ASP A 28 2.299 9.596 -2.601 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.070 11.198 -1.025 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.346 10.038 0.260 1.00 0.00 H new ATOM 359 N PRO A 29 3.778 7.857 -1.454 1.00 0.00 N ATOM 360 CA PRO A 29 4.556 6.734 -0.954 1.00 0.00 C ATOM 361 C PRO A 29 4.518 6.590 0.568 1.00 0.00 C ATOM 362 O PRO A 29 4.762 5.501 1.088 1.00 0.00 O ATOM 363 CB PRO A 29 5.986 7.001 -1.428 1.00 0.00 C ATOM 364 CG PRO A 29 5.785 7.838 -2.690 1.00 0.00 C ATOM 365 CD PRO A 29 4.585 8.701 -2.316 1.00 0.00 C ATOM 0 HA PRO A 29 4.144 5.797 -1.330 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.566 7.538 -0.677 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.520 6.074 -1.640 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.663 8.440 -2.923 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.584 7.217 -3.563 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.896 9.610 -1.801 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.029 9.010 -3.201 1.00 0.00 H new ATOM 373 N LYS A 30 4.212 7.671 1.293 1.00 0.00 N ATOM 374 CA LYS A 30 4.170 7.661 2.752 1.00 0.00 C ATOM 375 C LYS A 30 2.906 7.028 3.290 1.00 0.00 C ATOM 376 O LYS A 30 2.926 6.428 4.362 1.00 0.00 O ATOM 377 CB LYS A 30 4.211 9.101 3.253 1.00 0.00 C ATOM 378 CG LYS A 30 5.613 9.650 3.022 1.00 0.00 C ATOM 379 CD LYS A 30 5.837 10.978 3.744 1.00 0.00 C ATOM 380 CE LYS A 30 4.848 12.039 3.265 1.00 0.00 C ATOM 381 NZ LYS A 30 5.049 12.367 1.841 1.00 0.00 N ATOM 0 H LYS A 30 3.987 8.576 0.881 1.00 0.00 H new ATOM 0 HA LYS A 30 5.024 7.078 3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.475 9.707 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.957 9.141 4.312 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.348 8.922 3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.777 9.787 1.953 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.728 10.834 4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.857 11.322 3.570 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.829 11.682 3.416 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.962 12.941 3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.482 13.203 1.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.055 12.568 1.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.752 11.561 1.254 1.00 0.00 H new ATOM 395 N VAL A 31 1.802 7.152 2.564 1.00 0.00 N ATOM 396 CA VAL A 31 0.565 6.573 3.053 1.00 0.00 C ATOM 397 C VAL A 31 0.496 5.091 2.685 1.00 0.00 C ATOM 398 O VAL A 31 -0.176 4.321 3.365 1.00 0.00 O ATOM 399 CB VAL A 31 -0.647 7.395 2.620 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.026 7.172 1.162 1.00 0.00 C ATOM 401 CG2 VAL A 31 -1.812 7.076 3.550 1.00 0.00 C ATOM 0 H VAL A 31 1.739 7.631 1.666 1.00 0.00 H new ATOM 0 HA VAL A 31 0.547 6.614 4.142 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.388 8.451 2.695 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.894 7.783 0.914 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.190 7.453 0.522 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.266 6.120 1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.685 7.657 3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.045 6.013 3.489 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.540 7.330 4.574 1.00 0.00 H new ATOM 411 N SER A 32 1.192 4.680 1.619 1.00 0.00 N ATOM 412 CA SER A 32 1.367 3.262 1.357 1.00 0.00 C ATOM 413 C SER A 32 2.130 2.658 2.531 1.00 0.00 C ATOM 414 O SER A 32 1.711 1.665 3.115 1.00 0.00 O ATOM 415 CB SER A 32 2.170 3.061 0.073 1.00 0.00 C ATOM 416 OG SER A 32 2.489 1.697 -0.034 1.00 0.00 O ATOM 0 H SER A 32 1.632 5.301 0.940 1.00 0.00 H new ATOM 0 HA SER A 32 0.396 2.781 1.239 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.592 3.386 -0.792 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.078 3.664 0.094 1.00 0.00 H new ATOM 0 HG SER A 32 1.706 1.202 -0.354 1.00 0.00 H new ATOM 422 N ARG A 33 3.259 3.285 2.873 1.00 0.00 N ATOM 423 CA ARG A 33 4.116 2.927 3.995 1.00 0.00 C ATOM 424 C ARG A 33 3.302 2.812 5.274 1.00 0.00 C ATOM 425 O ARG A 33 3.291 1.749 5.886 1.00 0.00 O ATOM 426 CB ARG A 33 5.193 4.016 4.071 1.00 0.00 C ATOM 427 CG ARG A 33 6.168 3.811 5.220 1.00 0.00 C ATOM 428 CD ARG A 33 7.285 4.851 5.133 1.00 0.00 C ATOM 429 NE ARG A 33 8.419 4.485 5.993 1.00 0.00 N ATOM 430 CZ ARG A 33 9.463 3.761 5.575 1.00 0.00 C ATOM 431 NH1 ARG A 33 9.538 3.346 4.313 1.00 0.00 N ATOM 432 NH2 ARG A 33 10.440 3.449 6.417 1.00 0.00 N ATOM 0 H ARG A 33 3.611 4.088 2.351 1.00 0.00 H new ATOM 0 HA ARG A 33 4.583 1.951 3.861 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.746 4.038 3.132 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.712 4.988 4.180 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.647 3.900 6.173 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.588 2.806 5.179 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.622 4.941 4.100 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.901 5.827 5.429 1.00 0.00 H new ATOM 0 HE ARG A 33 8.409 4.801 6.963 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.795 3.580 3.654 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.338 2.794 4.004 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.397 3.761 7.387 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.234 2.897 6.094 1.00 0.00 H new ATOM 446 N LYS A 34 2.618 3.875 5.689 1.00 0.00 N ATOM 447 CA LYS A 34 1.880 3.863 6.944 1.00 0.00 C ATOM 448 C LYS A 34 0.739 2.842 6.981 1.00 0.00 C ATOM 449 O LYS A 34 0.275 2.512 8.071 1.00 0.00 O ATOM 450 CB LYS A 34 1.310 5.257 7.205 1.00 0.00 C ATOM 451 CG LYS A 34 2.423 6.249 7.558 1.00 0.00 C ATOM 452 CD LYS A 34 1.852 7.640 7.835 1.00 0.00 C ATOM 453 CE LYS A 34 1.127 8.198 6.608 1.00 0.00 C ATOM 454 NZ LYS A 34 0.635 9.566 6.860 1.00 0.00 N ATOM 0 H LYS A 34 2.561 4.753 5.174 1.00 0.00 H new ATOM 0 HA LYS A 34 2.589 3.569 7.718 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.774 5.606 6.322 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.587 5.211 8.019 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.966 5.894 8.434 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.140 6.303 6.739 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.161 7.591 8.677 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.658 8.316 8.122 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.803 8.203 5.753 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.290 7.549 6.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.147 9.921 6.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.028 9.554 7.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.438 10.188 7.084 1.00 0.00 H new ATOM 468 N TYR A 35 0.276 2.334 5.834 1.00 0.00 N ATOM 469 CA TYR A 35 -0.779 1.325 5.818 1.00 0.00 C ATOM 470 C TYR A 35 -0.180 -0.061 5.612 1.00 0.00 C ATOM 471 O TYR A 35 -0.825 -1.069 5.901 1.00 0.00 O ATOM 472 CB TYR A 35 -1.803 1.641 4.730 1.00 0.00 C ATOM 473 CG TYR A 35 -2.827 2.679 5.128 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.439 3.992 5.430 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.184 2.322 5.191 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.402 4.949 5.775 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.154 3.270 5.538 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.763 4.594 5.831 1.00 0.00 C ATOM 479 OH TYR A 35 -5.689 5.532 6.170 1.00 0.00 O ATOM 0 H TYR A 35 0.615 2.606 4.911 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.291 1.338 6.780 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.277 1.988 3.841 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.321 0.722 4.456 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.395 4.266 5.397 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.482 1.308 4.970 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.100 5.961 5.999 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.196 2.990 5.581 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.582 5.128 6.162 1.00 0.00 H new ATOM 489 N LEU A 36 1.057 -0.115 5.122 1.00 0.00 N ATOM 490 CA LEU A 36 1.793 -1.361 5.024 1.00 0.00 C ATOM 491 C LEU A 36 2.267 -1.749 6.419 1.00 0.00 C ATOM 492 O LEU A 36 2.315 -2.928 6.754 1.00 0.00 O ATOM 493 CB LEU A 36 2.963 -1.170 4.057 1.00 0.00 C ATOM 494 CG LEU A 36 2.520 -1.278 2.592 1.00 0.00 C ATOM 495 CD1 LEU A 36 3.649 -0.778 1.692 1.00 0.00 C ATOM 496 CD2 LEU A 36 2.204 -2.725 2.210 1.00 0.00 C ATOM 0 H LEU A 36 1.569 0.701 4.786 1.00 0.00 H new ATOM 0 HA LEU A 36 1.167 -2.165 4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.419 -0.195 4.227 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.728 -1.919 4.261 1.00 0.00 H new ATOM 0 HG LEU A 36 1.620 -0.677 2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.342 -0.851 0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.873 0.261 1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.539 -1.387 1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.893 -2.766 1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.093 -3.340 2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.400 -3.101 2.843 1.00 0.00 H new ATOM 508 N GLN A 37 2.611 -0.761 7.247 1.00 0.00 N ATOM 509 CA GLN A 37 3.047 -0.994 8.618 1.00 0.00 C ATOM 510 C GLN A 37 1.907 -1.530 9.487 1.00 0.00 C ATOM 511 O GLN A 37 2.148 -2.036 10.581 1.00 0.00 O ATOM 512 CB GLN A 37 3.585 0.308 9.184 1.00 0.00 C ATOM 513 CG GLN A 37 4.832 0.668 8.384 1.00 0.00 C ATOM 514 CD GLN A 37 5.487 1.928 8.904 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.239 2.370 10.023 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.337 2.520 8.081 1.00 0.00 N ATOM 0 H GLN A 37 2.594 0.224 6.982 1.00 0.00 H new ATOM 0 HA GLN A 37 3.830 -1.752 8.618 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.838 1.098 9.108 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.825 0.197 10.241 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.543 -0.157 8.429 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.565 0.803 7.336 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.516 2.121 7.159 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.813 3.375 8.368 1.00 0.00 H new ATOM 525 N ARG A 38 0.667 -1.422 8.999 1.00 0.00 N ATOM 526 CA ARG A 38 -0.528 -1.885 9.696 1.00 0.00 C ATOM 527 C ARG A 38 -0.853 -3.332 9.340 1.00 0.00 C ATOM 528 O ARG A 38 -1.721 -3.936 9.970 1.00 0.00 O ATOM 529 CB ARG A 38 -1.709 -0.996 9.302 1.00 0.00 C ATOM 530 CG ARG A 38 -1.568 0.412 9.877 1.00 0.00 C ATOM 531 CD ARG A 38 -2.663 1.356 9.371 1.00 0.00 C ATOM 532 NE ARG A 38 -3.992 0.733 9.401 1.00 0.00 N ATOM 533 CZ ARG A 38 -4.745 0.559 10.488 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.334 0.977 11.680 1.00 0.00 N ATOM 535 NH2 ARG A 38 -5.925 -0.043 10.380 1.00 0.00 N ATOM 0 H ARG A 38 0.467 -1.002 8.091 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.344 -1.829 10.769 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.777 -0.941 8.216 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.637 -1.444 9.658 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.607 0.364 10.965 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.591 0.815 9.610 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.673 2.258 9.982 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.431 1.664 8.351 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.373 0.405 8.513 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.430 1.439 11.774 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.923 0.836 12.501 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.250 -0.369 9.470 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.506 -0.179 11.207 1.00 0.00 H new ATOM 549 N ASN A 39 -0.167 -3.890 8.339 1.00 0.00 N ATOM 550 CA ASN A 39 -0.490 -5.197 7.793 1.00 0.00 C ATOM 551 C ASN A 39 0.774 -5.995 7.474 1.00 0.00 C ATOM 552 O ASN A 39 0.789 -6.761 6.513 1.00 0.00 O ATOM 553 CB ASN A 39 -1.372 -5.016 6.555 1.00 0.00 C ATOM 554 CG ASN A 39 -2.682 -4.309 6.883 1.00 0.00 C ATOM 555 OD1 ASN A 39 -3.684 -4.960 7.169 1.00 0.00 O ATOM 556 ND2 ASN A 39 -2.684 -2.980 6.852 1.00 0.00 N ATOM 0 H ASN A 39 0.630 -3.441 7.888 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.039 -5.773 8.538 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.829 -4.442 5.804 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.586 -5.991 6.117 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.538 -2.466 7.070 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.832 -2.474 6.610 1.00 0.00 H new ATOM 563 N HIS A 40 1.828 -5.810 8.279 1.00 0.00 N ATOM 564 CA HIS A 40 3.115 -6.485 8.121 1.00 0.00 C ATOM 565 C HIS A 40 3.644 -6.409 6.686 1.00 0.00 C ATOM 566 O HIS A 40 4.270 -7.339 6.183 1.00 0.00 O ATOM 567 CB HIS A 40 3.094 -7.897 8.725 1.00 0.00 C ATOM 568 CG HIS A 40 2.295 -8.937 7.975 1.00 0.00 C ATOM 569 ND1 HIS A 40 2.810 -9.804 7.009 1.00 0.00 N ATOM 570 CD2 HIS A 40 0.964 -9.201 8.145 1.00 0.00 C ATOM 571 CE1 HIS A 40 1.776 -10.569 6.623 1.00 0.00 C ATOM 572 NE2 HIS A 40 0.658 -10.232 7.286 1.00 0.00 N ATOM 0 H HIS A 40 1.805 -5.172 9.075 1.00 0.00 H new ATOM 0 HA HIS A 40 3.853 -5.937 8.707 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.122 -8.249 8.806 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.700 -7.829 9.739 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.770 -9.847 6.668 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.287 -8.699 8.820 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.836 -11.350 5.879 1.00 0.00 H new ATOM 580 N TRP A 41 3.380 -5.272 6.036 1.00 0.00 N ATOM 581 CA TRP A 41 3.744 -4.978 4.660 1.00 0.00 C ATOM 582 C TRP A 41 3.203 -6.018 3.679 1.00 0.00 C ATOM 583 O TRP A 41 3.873 -6.385 2.714 1.00 0.00 O ATOM 584 CB TRP A 41 5.243 -4.703 4.524 1.00 0.00 C ATOM 585 CG TRP A 41 5.752 -3.456 5.170 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.639 -3.119 6.474 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.458 -2.345 4.539 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.275 -1.921 6.698 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.775 -1.381 5.537 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.850 -2.042 3.222 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.454 -0.193 5.251 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.470 -0.827 2.918 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.810 0.080 3.928 1.00 0.00 C ATOM 0 H TRP A 41 2.884 -4.500 6.481 1.00 0.00 H new ATOM 0 HA TRP A 41 3.248 -4.050 4.375 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.785 -5.551 4.944 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.488 -4.662 3.463 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.127 -3.702 7.225 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.365 -1.485 7.616 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.669 -2.759 2.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.699 0.502 6.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.690 -0.585 1.889 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.345 0.986 3.686 1.00 0.00 H new ATOM 604 N ASN A 42 1.979 -6.498 3.928 1.00 0.00 N ATOM 605 CA ASN A 42 1.270 -7.355 3.003 1.00 0.00 C ATOM 606 C ASN A 42 0.495 -6.433 2.083 1.00 0.00 C ATOM 607 O ASN A 42 -0.343 -5.666 2.556 1.00 0.00 O ATOM 608 CB ASN A 42 0.307 -8.261 3.768 1.00 0.00 C ATOM 609 CG ASN A 42 -0.310 -9.290 2.833 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.171 -8.958 2.024 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.122 -10.543 2.933 1.00 0.00 N ATOM 0 H ASN A 42 1.461 -6.296 4.783 1.00 0.00 H new ATOM 0 HA ASN A 42 1.954 -7.993 2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.837 -8.766 4.576 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.478 -7.661 4.228 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.264 -11.266 2.325 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.839 -10.782 3.618 1.00 0.00 H new ATOM 618 N ILE A 43 0.746 -6.481 0.778 1.00 0.00 N ATOM 619 CA ILE A 43 0.160 -5.475 -0.081 1.00 0.00 C ATOM 620 C ILE A 43 -1.329 -5.724 -0.311 1.00 0.00 C ATOM 621 O ILE A 43 -2.045 -4.818 -0.727 1.00 0.00 O ATOM 622 CB ILE A 43 0.950 -5.395 -1.391 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.818 -3.987 -1.978 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.456 -6.447 -2.383 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.559 -3.850 -3.307 1.00 0.00 C ATOM 0 H ILE A 43 1.328 -7.178 0.313 1.00 0.00 H new ATOM 0 HA ILE A 43 0.225 -4.506 0.414 1.00 0.00 H new ATOM 0 HB ILE A 43 2.002 -5.598 -1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.236 -3.753 -2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.210 -3.260 -1.267 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.030 -6.374 -3.307 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.585 -7.441 -1.954 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.599 -6.278 -2.597 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.439 -2.836 -3.688 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.618 -4.058 -3.156 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.149 -4.559 -4.027 1.00 0.00 H new ATOM 637 N ASN A 44 -1.820 -6.940 -0.047 1.00 0.00 N ATOM 638 CA ASN A 44 -3.208 -7.270 -0.321 1.00 0.00 C ATOM 639 C ASN A 44 -4.053 -6.834 0.863 1.00 0.00 C ATOM 640 O ASN A 44 -5.148 -6.295 0.705 1.00 0.00 O ATOM 641 CB ASN A 44 -3.331 -8.777 -0.553 1.00 0.00 C ATOM 642 CG ASN A 44 -4.793 -9.186 -0.626 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.298 -9.880 0.252 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.490 -8.761 -1.672 1.00 0.00 N ATOM 0 H ASN A 44 -1.274 -7.703 0.354 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.557 -6.754 -1.216 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.824 -9.051 -1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.836 -9.317 0.254 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.475 -9.010 -1.764 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.041 -8.186 -2.384 1.00 0.00 H new ATOM 651 N TYR A 45 -3.520 -7.074 2.057 1.00 0.00 N ATOM 652 CA TYR A 45 -4.152 -6.697 3.304 1.00 0.00 C ATOM 653 C TYR A 45 -4.113 -5.182 3.472 1.00 0.00 C ATOM 654 O TYR A 45 -5.067 -4.578 3.956 1.00 0.00 O ATOM 655 CB TYR A 45 -3.349 -7.337 4.428 1.00 0.00 C ATOM 656 CG TYR A 45 -3.255 -8.848 4.434 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.998 -9.635 3.539 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.393 -9.463 5.356 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.861 -11.031 3.548 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.261 -10.857 5.379 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.992 -11.649 4.470 1.00 0.00 C ATOM 662 OH TYR A 45 -2.866 -13.007 4.491 1.00 0.00 O ATOM 0 H TYR A 45 -2.623 -7.543 2.181 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.191 -7.026 3.317 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.336 -6.935 4.392 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.783 -7.021 5.376 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.676 -9.164 2.842 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.829 -8.858 6.051 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.422 -11.633 2.848 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.599 -11.325 6.093 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.226 -13.265 5.186 1.00 0.00 H new ATOM 672 N ALA A 46 -2.999 -4.568 3.064 1.00 0.00 N ATOM 673 CA ALA A 46 -2.808 -3.134 3.184 1.00 0.00 C ATOM 674 C ALA A 46 -3.664 -2.370 2.178 1.00 0.00 C ATOM 675 O ALA A 46 -4.015 -1.218 2.426 1.00 0.00 O ATOM 676 CB ALA A 46 -1.319 -2.837 2.994 1.00 0.00 C ATOM 0 H ALA A 46 -2.209 -5.057 2.643 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.128 -2.800 4.171 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.148 -1.764 3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.744 -3.358 3.759 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.003 -3.177 2.008 1.00 0.00 H new ATOM 682 N LEU A 47 -4.007 -2.993 1.042 1.00 0.00 N ATOM 683 CA LEU A 47 -4.851 -2.342 0.051 1.00 0.00 C ATOM 684 C LEU A 47 -6.303 -2.354 0.509 1.00 0.00 C ATOM 685 O LEU A 47 -7.030 -1.400 0.247 1.00 0.00 O ATOM 686 CB LEU A 47 -4.713 -3.038 -1.306 1.00 0.00 C ATOM 687 CG LEU A 47 -3.470 -2.578 -2.074 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.274 -3.474 -3.296 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.630 -1.141 -2.561 1.00 0.00 C ATOM 0 H LEU A 47 -3.712 -3.938 0.795 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.528 -1.307 -0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.665 -4.116 -1.155 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.601 -2.839 -1.905 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.613 -2.638 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.390 -3.151 -3.846 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.143 -4.507 -2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.149 -3.405 -3.942 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.734 -0.839 -3.103 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.494 -1.075 -3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.777 -0.481 -1.706 1.00 0.00 H new ATOM 701 N ASN A 48 -6.736 -3.418 1.194 1.00 0.00 N ATOM 702 CA ASN A 48 -8.100 -3.476 1.698 1.00 0.00 C ATOM 703 C ASN A 48 -8.266 -2.504 2.864 1.00 0.00 C ATOM 704 O ASN A 48 -9.320 -1.889 3.006 1.00 0.00 O ATOM 705 CB ASN A 48 -8.430 -4.911 2.120 1.00 0.00 C ATOM 706 CG ASN A 48 -8.849 -5.758 0.927 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.035 -5.898 0.648 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.884 -6.326 0.211 1.00 0.00 N ATOM 0 H ASN A 48 -6.166 -4.237 1.407 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.795 -3.181 0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.560 -5.360 2.599 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.231 -4.899 2.859 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.120 -6.899 -0.599 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.907 -6.189 0.471 1.00 0.00 H new ATOM 715 N ASP A 49 -7.233 -2.354 3.698 1.00 0.00 N ATOM 716 CA ASP A 49 -7.286 -1.448 4.834 1.00 0.00 C ATOM 717 C ASP A 49 -7.300 0.004 4.354 1.00 0.00 C ATOM 718 O ASP A 49 -8.026 0.826 4.900 1.00 0.00 O ATOM 719 CB ASP A 49 -6.085 -1.741 5.733 1.00 0.00 C ATOM 720 CG ASP A 49 -6.074 -0.860 6.975 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.958 -1.054 7.838 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.177 0.005 7.055 1.00 0.00 O ATOM 0 H ASP A 49 -6.349 -2.854 3.601 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.202 -1.600 5.405 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.103 -2.789 6.032 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.164 -1.586 5.170 1.00 0.00 H new ATOM 727 N TYR A 50 -6.508 0.335 3.334 1.00 0.00 N ATOM 728 CA TYR A 50 -6.500 1.675 2.773 1.00 0.00 C ATOM 729 C TYR A 50 -7.805 1.978 2.046 1.00 0.00 C ATOM 730 O TYR A 50 -8.330 3.080 2.172 1.00 0.00 O ATOM 731 CB TYR A 50 -5.291 1.802 1.857 1.00 0.00 C ATOM 732 CG TYR A 50 -5.113 3.176 1.258 1.00 0.00 C ATOM 733 CD1 TYR A 50 -4.356 4.153 1.923 1.00 0.00 C ATOM 734 CD2 TYR A 50 -5.719 3.467 0.030 1.00 0.00 C ATOM 735 CE1 TYR A 50 -4.217 5.434 1.366 1.00 0.00 C ATOM 736 CE2 TYR A 50 -5.593 4.743 -0.528 1.00 0.00 C ATOM 737 CZ TYR A 50 -4.844 5.735 0.139 1.00 0.00 C ATOM 738 OH TYR A 50 -4.729 6.981 -0.402 1.00 0.00 O ATOM 0 H TYR A 50 -5.863 -0.313 2.882 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.422 2.413 3.571 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.394 1.544 2.419 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.382 1.075 1.050 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.880 3.919 2.864 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.284 2.705 -0.487 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.632 6.186 1.875 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.070 4.969 -1.470 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.221 7.017 -1.249 1.00 0.00 H new ATOM 748 N TYR A 51 -8.334 1.010 1.292 1.00 0.00 N ATOM 749 CA TYR A 51 -9.623 1.163 0.625 1.00 0.00 C ATOM 750 C TYR A 51 -10.757 1.178 1.644 1.00 0.00 C ATOM 751 O TYR A 51 -11.904 1.450 1.290 1.00 0.00 O ATOM 752 CB TYR A 51 -9.829 0.032 -0.384 1.00 0.00 C ATOM 753 CG TYR A 51 -8.893 0.031 -1.577 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.114 1.157 -1.896 1.00 0.00 C ATOM 755 CD2 TYR A 51 -8.808 -1.122 -2.375 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.274 1.139 -3.017 1.00 0.00 C ATOM 757 CE2 TYR A 51 -7.963 -1.148 -3.495 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.198 -0.013 -3.823 1.00 0.00 C ATOM 759 OH TYR A 51 -6.387 -0.034 -4.920 1.00 0.00 O ATOM 0 H TYR A 51 -7.884 0.109 1.130 1.00 0.00 H new ATOM 0 HA TYR A 51 -9.628 2.115 0.094 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.722 -0.919 0.138 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -10.854 0.081 -0.751 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.163 2.039 -1.275 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.396 -1.993 -2.125 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.684 2.010 -3.263 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.900 -2.037 -4.104 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.455 -0.907 -5.361 1.00 0.00 H new ATOM 769 N ASP A 52 -10.446 0.886 2.909 1.00 0.00 N ATOM 770 CA ASP A 52 -11.424 0.963 3.986 1.00 0.00 C ATOM 771 C ASP A 52 -11.374 2.330 4.674 1.00 0.00 C ATOM 772 O ASP A 52 -12.209 2.623 5.528 1.00 0.00 O ATOM 773 CB ASP A 52 -11.141 -0.168 4.970 1.00 0.00 C ATOM 774 CG ASP A 52 -12.162 -0.227 6.102 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.346 -0.502 5.803 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.739 0.005 7.257 1.00 0.00 O ATOM 0 H ASP A 52 -9.517 0.592 3.209 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.431 0.851 3.584 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.140 -1.118 4.436 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.144 -0.038 5.391 1.00 0.00 H new