USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 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 -35:sc= 0.245 USER MOD Set 1.2: A 25 THR OG1 : rot -71:sc= 1.43 USER MOD Set 1.3: A 27 CYS SG : rot -90:sc= 1.15 USER MOD Single : A 12 SER OG : rot 180:sc= -1.2 USER MOD Single : A 15 GLN : amide:sc= -1.07 X(o=-1.1,f=-0.73) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 106:sc= 0.173 USER MOD Single : A 26 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0378) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 1.26 (180deg=1.26) USER MOD Single : A 32 SER OG : rot 76:sc= 0.356 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= -1.31 X(o=-1.3,f=-1.2) USER MOD Single : A 39 ASN : amide:sc= 0.824 K(o=0.82,f=-0.41) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.356 K(o=-0.36,f=-7.6!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.2 K(o=1.2,f=0) USER MOD Single : A 50 TYR OH : rot 165:sc= -0.0048 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.315 -1.961 -4.091 1.00 0.00 N ATOM 110 CA SER A 12 13.644 -2.132 -2.683 1.00 0.00 C ATOM 111 C SER A 12 12.674 -3.077 -1.975 1.00 0.00 C ATOM 112 O SER A 12 11.602 -3.376 -2.500 1.00 0.00 O ATOM 113 CB SER A 12 13.599 -0.740 -2.057 1.00 0.00 C ATOM 114 OG SER A 12 13.185 -0.710 -0.713 1.00 0.00 O ATOM 0 HA SER A 12 14.629 -2.587 -2.579 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.591 -0.293 -2.127 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.926 -0.115 -2.644 1.00 0.00 H new ATOM 0 HG SER A 12 13.186 0.216 -0.391 1.00 0.00 H new ATOM 120 N PRO A 13 13.039 -3.551 -0.775 1.00 0.00 N ATOM 121 CA PRO A 13 12.220 -4.444 0.030 1.00 0.00 C ATOM 122 C PRO A 13 10.933 -3.743 0.429 1.00 0.00 C ATOM 123 O PRO A 13 9.907 -4.365 0.691 1.00 0.00 O ATOM 124 CB PRO A 13 13.048 -4.695 1.288 1.00 0.00 C ATOM 125 CG PRO A 13 14.482 -4.381 0.875 1.00 0.00 C ATOM 126 CD PRO A 13 14.276 -3.229 -0.094 1.00 0.00 C ATOM 0 HA PRO A 13 11.961 -5.358 -0.505 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.724 -4.057 2.110 1.00 0.00 H new ATOM 0 HB3 PRO A 13 12.950 -5.726 1.628 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.100 -4.095 1.726 1.00 0.00 H new ATOM 0 HG3 PRO A 13 14.968 -5.234 0.400 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.205 -2.276 0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.106 -3.146 -0.795 1.00 0.00 H new ATOM 134 N GLU A 14 11.026 -2.419 0.461 1.00 0.00 N ATOM 135 CA GLU A 14 9.920 -1.540 0.747 1.00 0.00 C ATOM 136 C GLU A 14 9.235 -1.127 -0.540 1.00 0.00 C ATOM 137 O GLU A 14 8.014 -1.153 -0.624 1.00 0.00 O ATOM 138 CB GLU A 14 10.455 -0.288 1.430 1.00 0.00 C ATOM 139 CG GLU A 14 11.287 -0.667 2.650 1.00 0.00 C ATOM 140 CD GLU A 14 11.711 0.553 3.464 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.728 1.666 2.892 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.020 0.368 4.662 1.00 0.00 O ATOM 0 H GLU A 14 11.899 -1.923 0.283 1.00 0.00 H new ATOM 0 HA GLU A 14 9.207 -2.058 1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.063 0.285 0.730 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.626 0.353 1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.712 -1.342 3.284 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.174 -1.212 2.327 1.00 0.00 H new ATOM 149 N GLN A 15 10.031 -0.744 -1.543 1.00 0.00 N ATOM 150 CA GLN A 15 9.519 -0.223 -2.799 1.00 0.00 C ATOM 151 C GLN A 15 8.832 -1.308 -3.620 1.00 0.00 C ATOM 152 O GLN A 15 8.154 -0.993 -4.595 1.00 0.00 O ATOM 153 CB GLN A 15 10.682 0.376 -3.591 1.00 0.00 C ATOM 154 CG GLN A 15 11.301 1.627 -2.944 1.00 0.00 C ATOM 155 CD GLN A 15 10.263 2.632 -2.473 1.00 0.00 C ATOM 156 OE1 GLN A 15 9.939 3.598 -3.159 1.00 0.00 O ATOM 157 NE2 GLN A 15 9.736 2.391 -1.279 1.00 0.00 N ATOM 0 H GLN A 15 11.049 -0.789 -1.500 1.00 0.00 H new ATOM 0 HA GLN A 15 8.773 0.542 -2.583 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.457 -0.381 -3.708 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.333 0.632 -4.592 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.915 1.324 -2.096 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.965 2.109 -3.662 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.036 1.576 -0.744 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.031 3.021 -0.896 1.00 0.00 H new ATOM 166 N GLU A 16 8.994 -2.578 -3.247 1.00 0.00 N ATOM 167 CA GLU A 16 8.317 -3.647 -3.966 1.00 0.00 C ATOM 168 C GLU A 16 6.870 -3.736 -3.508 1.00 0.00 C ATOM 169 O GLU A 16 6.047 -4.375 -4.162 1.00 0.00 O ATOM 170 CB GLU A 16 9.045 -4.982 -3.790 1.00 0.00 C ATOM 171 CG GLU A 16 8.990 -5.446 -2.334 1.00 0.00 C ATOM 172 CD GLU A 16 9.539 -6.866 -2.195 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.780 -7.016 -2.226 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.708 -7.791 -2.061 1.00 0.00 O ATOM 0 H GLU A 16 9.576 -2.883 -2.467 1.00 0.00 H new ATOM 0 HA GLU A 16 8.330 -3.417 -5.031 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.591 -5.736 -4.433 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.084 -4.878 -4.104 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.568 -4.765 -1.709 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.961 -5.412 -1.976 1.00 0.00 H new ATOM 181 N ALA A 17 6.564 -3.088 -2.382 1.00 0.00 N ATOM 182 CA ALA A 17 5.198 -2.943 -1.936 1.00 0.00 C ATOM 183 C ALA A 17 4.753 -1.497 -2.083 1.00 0.00 C ATOM 184 O ALA A 17 3.679 -1.241 -2.612 1.00 0.00 O ATOM 185 CB ALA A 17 5.057 -3.451 -0.501 1.00 0.00 C ATOM 0 H ALA A 17 7.255 -2.657 -1.768 1.00 0.00 H new ATOM 0 HA ALA A 17 4.542 -3.550 -2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.023 -3.337 -0.175 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.337 -4.504 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.710 -2.875 0.155 1.00 0.00 H new ATOM 191 N ILE A 18 5.571 -0.546 -1.624 1.00 0.00 N ATOM 192 CA ILE A 18 5.223 0.863 -1.677 1.00 0.00 C ATOM 193 C ILE A 18 4.997 1.343 -3.094 1.00 0.00 C ATOM 194 O ILE A 18 3.976 1.963 -3.350 1.00 0.00 O ATOM 195 CB ILE A 18 6.306 1.701 -0.994 1.00 0.00 C ATOM 196 CG1 ILE A 18 5.983 1.682 0.495 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.319 3.152 -1.483 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.161 2.208 1.308 1.00 0.00 C ATOM 0 H ILE A 18 6.484 -0.736 -1.210 1.00 0.00 H new ATOM 0 HA ILE A 18 4.282 0.987 -1.142 1.00 0.00 H new ATOM 0 HB ILE A 18 7.287 1.284 -1.222 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.100 2.291 0.689 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.744 0.666 0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.105 3.703 -0.967 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.506 3.172 -2.557 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.355 3.615 -1.274 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.910 2.186 2.368 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.035 1.582 1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.381 3.233 1.008 1.00 0.00 H new ATOM 210 N GLU A 19 5.910 1.079 -4.022 1.00 0.00 N ATOM 211 CA GLU A 19 5.727 1.640 -5.351 1.00 0.00 C ATOM 212 C GLU A 19 4.615 0.922 -6.100 1.00 0.00 C ATOM 213 O GLU A 19 4.052 1.467 -7.048 1.00 0.00 O ATOM 214 CB GLU A 19 7.036 1.616 -6.119 1.00 0.00 C ATOM 215 CG GLU A 19 8.084 2.357 -5.299 1.00 0.00 C ATOM 216 CD GLU A 19 9.211 2.888 -6.188 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.037 2.060 -6.638 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.237 4.119 -6.413 1.00 0.00 O ATOM 0 H GLU A 19 6.745 0.508 -3.889 1.00 0.00 H new ATOM 0 HA GLU A 19 5.421 2.681 -5.250 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.352 0.588 -6.300 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.913 2.088 -7.094 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.615 3.186 -4.769 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.498 1.689 -4.544 1.00 0.00 H new ATOM 225 N SER A 20 4.287 -0.300 -5.675 1.00 0.00 N ATOM 226 CA SER A 20 3.240 -1.069 -6.327 1.00 0.00 C ATOM 227 C SER A 20 1.903 -0.592 -5.791 1.00 0.00 C ATOM 228 O SER A 20 0.895 -0.569 -6.496 1.00 0.00 O ATOM 229 CB SER A 20 3.438 -2.553 -6.020 1.00 0.00 C ATOM 230 OG SER A 20 2.611 -3.332 -6.852 1.00 0.00 O ATOM 0 H SER A 20 4.732 -0.771 -4.887 1.00 0.00 H new ATOM 0 HA SER A 20 3.274 -0.931 -7.408 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.482 -2.828 -6.171 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.205 -2.751 -4.974 1.00 0.00 H new ATOM 0 HG SER A 20 2.745 -4.282 -6.650 1.00 0.00 H new ATOM 236 N PHE A 21 1.919 -0.205 -4.520 1.00 0.00 N ATOM 237 CA PHE A 21 0.754 0.208 -3.786 1.00 0.00 C ATOM 238 C PHE A 21 0.420 1.646 -4.126 1.00 0.00 C ATOM 239 O PHE A 21 -0.669 1.951 -4.594 1.00 0.00 O ATOM 240 CB PHE A 21 1.104 0.077 -2.316 1.00 0.00 C ATOM 241 CG PHE A 21 -0.038 0.329 -1.377 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.413 1.635 -1.051 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.710 -0.765 -0.829 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.463 1.849 -0.144 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.758 -0.556 0.076 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.129 0.751 0.421 1.00 0.00 C ATOM 0 H PHE A 21 2.775 -0.173 -3.966 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.115 -0.401 -4.034 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.490 -0.926 -2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.909 0.775 -2.084 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.102 2.475 -1.494 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.423 -1.770 -1.102 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.757 2.855 0.118 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.278 -1.399 0.507 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.932 0.914 1.125 1.00 0.00 H new ATOM 256 N THR A 22 1.389 2.527 -3.882 1.00 0.00 N ATOM 257 CA THR A 22 1.266 3.952 -4.110 1.00 0.00 C ATOM 258 C THR A 22 0.930 4.285 -5.565 1.00 0.00 C ATOM 259 O THR A 22 0.314 5.317 -5.819 1.00 0.00 O ATOM 260 CB THR A 22 2.589 4.565 -3.664 1.00 0.00 C ATOM 261 OG1 THR A 22 2.411 5.917 -3.319 1.00 0.00 O ATOM 262 CG2 THR A 22 3.636 4.455 -4.767 1.00 0.00 C ATOM 0 H THR A 22 2.300 2.256 -3.512 1.00 0.00 H new ATOM 0 HA THR A 22 0.433 4.366 -3.541 1.00 0.00 H new ATOM 0 HB THR A 22 2.937 4.013 -2.791 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.740 6.320 -3.909 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.571 4.899 -4.426 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.800 3.405 -5.010 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.286 4.982 -5.655 1.00 0.00 H new ATOM 270 N SER A 23 1.316 3.438 -6.531 1.00 0.00 N ATOM 271 CA SER A 23 0.927 3.624 -7.913 1.00 0.00 C ATOM 272 C SER A 23 -0.465 3.059 -8.179 1.00 0.00 C ATOM 273 O SER A 23 -1.168 3.545 -9.062 1.00 0.00 O ATOM 274 CB SER A 23 1.949 2.900 -8.774 1.00 0.00 C ATOM 275 OG SER A 23 3.144 3.652 -8.850 1.00 0.00 O ATOM 0 H SER A 23 1.900 2.618 -6.367 1.00 0.00 H new ATOM 0 HA SER A 23 0.896 4.688 -8.146 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.156 1.915 -8.355 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.546 2.742 -9.774 1.00 0.00 H new ATOM 0 HG SER A 23 3.832 3.230 -8.294 1.00 0.00 H new ATOM 281 N LEU A 24 -0.871 2.037 -7.423 1.00 0.00 N ATOM 282 CA LEU A 24 -2.188 1.433 -7.559 1.00 0.00 C ATOM 283 C LEU A 24 -3.253 2.212 -6.778 1.00 0.00 C ATOM 284 O LEU A 24 -4.445 2.014 -7.003 1.00 0.00 O ATOM 285 CB LEU A 24 -2.080 -0.024 -7.096 1.00 0.00 C ATOM 286 CG LEU A 24 -3.379 -0.825 -7.197 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.909 -0.856 -8.631 1.00 0.00 C ATOM 288 CD2 LEU A 24 -3.083 -2.255 -6.750 1.00 0.00 C ATOM 0 H LEU A 24 -0.292 1.608 -6.701 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.511 1.465 -8.600 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.314 -0.524 -7.689 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.740 -0.038 -6.060 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.135 -0.355 -6.568 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.833 -1.434 -8.665 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.105 0.162 -8.969 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.168 -1.318 -9.283 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.993 -2.851 -6.812 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.321 -2.688 -7.398 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.723 -2.247 -5.721 1.00 0.00 H new ATOM 300 N THR A 25 -2.838 3.097 -5.868 1.00 0.00 N ATOM 301 CA THR A 25 -3.749 3.888 -5.049 1.00 0.00 C ATOM 302 C THR A 25 -3.527 5.376 -5.247 1.00 0.00 C ATOM 303 O THR A 25 -4.228 6.187 -4.637 1.00 0.00 O ATOM 304 CB THR A 25 -3.600 3.535 -3.569 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.344 3.981 -3.114 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.682 2.032 -3.332 1.00 0.00 C ATOM 0 H THR A 25 -1.853 3.283 -5.680 1.00 0.00 H new ATOM 0 HA THR A 25 -4.762 3.646 -5.371 1.00 0.00 H new ATOM 0 HB THR A 25 -4.415 4.018 -3.030 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.638 3.422 -3.501 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.571 1.825 -2.268 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.648 1.662 -3.675 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.885 1.533 -3.883 1.00 0.00 H new ATOM 314 N LYS A 26 -2.561 5.732 -6.096 1.00 0.00 N ATOM 315 CA LYS A 26 -2.383 7.099 -6.554 1.00 0.00 C ATOM 316 C LYS A 26 -2.029 8.057 -5.413 1.00 0.00 C ATOM 317 O LYS A 26 -2.051 9.274 -5.606 1.00 0.00 O ATOM 318 CB LYS A 26 -3.648 7.510 -7.322 1.00 0.00 C ATOM 319 CG LYS A 26 -4.195 6.362 -8.189 1.00 0.00 C ATOM 320 CD LYS A 26 -3.285 6.073 -9.383 1.00 0.00 C ATOM 321 CE LYS A 26 -3.771 4.827 -10.129 1.00 0.00 C ATOM 322 NZ LYS A 26 -5.068 5.061 -10.793 1.00 0.00 N ATOM 0 H LYS A 26 -1.883 5.075 -6.482 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.526 7.156 -7.225 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.414 7.827 -6.615 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.425 8.368 -7.956 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.295 5.463 -7.581 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.193 6.618 -8.545 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.275 6.929 -10.058 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.261 5.925 -9.041 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.029 4.535 -10.872 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.865 3.997 -9.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.309 4.240 -11.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.806 5.199 -10.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.004 5.910 -11.390 1.00 0.00 H new ATOM 336 N CYS A 27 -1.707 7.517 -4.234 1.00 0.00 N ATOM 337 CA CYS A 27 -1.318 8.310 -3.075 1.00 0.00 C ATOM 338 C CYS A 27 0.187 8.573 -3.087 1.00 0.00 C ATOM 339 O CYS A 27 0.868 8.260 -4.063 1.00 0.00 O ATOM 340 CB CYS A 27 -1.760 7.594 -1.795 1.00 0.00 C ATOM 341 SG CYS A 27 -0.782 6.089 -1.546 1.00 0.00 S ATOM 0 H CYS A 27 -1.710 6.512 -4.061 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.814 9.280 -3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.641 8.259 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.818 7.342 -1.858 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.368 5.088 -2.134 1.00 0.00 H new ATOM 347 N ASP A 28 0.707 9.152 -2.003 1.00 0.00 N ATOM 348 CA ASP A 28 2.133 9.417 -1.863 1.00 0.00 C ATOM 349 C ASP A 28 2.823 8.203 -1.229 1.00 0.00 C ATOM 350 O ASP A 28 2.224 7.539 -0.384 1.00 0.00 O ATOM 351 CB ASP A 28 2.325 10.688 -1.033 1.00 0.00 C ATOM 352 CG ASP A 28 3.785 11.129 -1.000 1.00 0.00 C ATOM 353 OD1 ASP A 28 4.543 10.564 -0.181 1.00 0.00 O ATOM 354 OD2 ASP A 28 4.135 12.030 -1.796 1.00 0.00 O ATOM 0 H ASP A 28 0.150 9.448 -1.202 1.00 0.00 H new ATOM 0 HA ASP A 28 2.591 9.579 -2.839 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.713 11.489 -1.448 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.975 10.514 -0.016 1.00 0.00 H new ATOM 359 N PRO A 29 4.072 7.894 -1.612 1.00 0.00 N ATOM 360 CA PRO A 29 4.804 6.743 -1.101 1.00 0.00 C ATOM 361 C PRO A 29 4.849 6.647 0.423 1.00 0.00 C ATOM 362 O PRO A 29 5.000 5.545 0.951 1.00 0.00 O ATOM 363 CB PRO A 29 6.212 6.882 -1.680 1.00 0.00 C ATOM 364 CG PRO A 29 5.975 7.622 -2.993 1.00 0.00 C ATOM 365 CD PRO A 29 4.859 8.592 -2.614 1.00 0.00 C ATOM 0 HA PRO A 29 4.301 5.824 -1.402 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.868 7.443 -1.014 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.678 5.910 -1.843 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.869 8.143 -3.335 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.674 6.946 -3.794 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.264 9.523 -2.218 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.252 8.852 -3.481 1.00 0.00 H new ATOM 373 N LYS A 30 4.719 7.767 1.148 1.00 0.00 N ATOM 374 CA LYS A 30 4.739 7.724 2.605 1.00 0.00 C ATOM 375 C LYS A 30 3.390 7.292 3.171 1.00 0.00 C ATOM 376 O LYS A 30 3.314 6.893 4.330 1.00 0.00 O ATOM 377 CB LYS A 30 5.168 9.080 3.167 1.00 0.00 C ATOM 378 CG LYS A 30 4.069 10.145 3.057 1.00 0.00 C ATOM 379 CD LYS A 30 4.514 11.471 3.676 1.00 0.00 C ATOM 380 CE LYS A 30 5.787 12.013 3.025 1.00 0.00 C ATOM 381 NZ LYS A 30 5.568 12.371 1.611 1.00 0.00 N ATOM 0 H LYS A 30 4.601 8.699 0.750 1.00 0.00 H new ATOM 0 HA LYS A 30 5.469 6.976 2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.449 8.962 4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.055 9.424 2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.813 10.299 2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.167 9.793 3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.714 12.205 3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.684 11.333 4.744 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.131 12.890 3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.577 11.265 3.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.453 12.734 1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.264 11.528 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.832 13.103 1.548 1.00 0.00 H new ATOM 395 N VAL A 31 2.325 7.363 2.370 1.00 0.00 N ATOM 396 CA VAL A 31 1.006 6.949 2.823 1.00 0.00 C ATOM 397 C VAL A 31 0.877 5.443 2.634 1.00 0.00 C ATOM 398 O VAL A 31 0.248 4.769 3.446 1.00 0.00 O ATOM 399 CB VAL A 31 -0.082 7.719 2.068 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.456 7.376 2.643 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.150 9.224 2.219 1.00 0.00 C ATOM 0 H VAL A 31 2.355 7.703 1.409 1.00 0.00 H new ATOM 0 HA VAL A 31 0.879 7.179 3.881 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.042 7.440 1.015 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.225 7.927 2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.636 6.306 2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.488 7.650 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.626 9.768 1.680 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.116 9.493 3.275 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.126 9.485 1.810 1.00 0.00 H new ATOM 411 N SER A 32 1.473 4.901 1.567 1.00 0.00 N ATOM 412 CA SER A 32 1.528 3.457 1.398 1.00 0.00 C ATOM 413 C SER A 32 2.254 2.860 2.594 1.00 0.00 C ATOM 414 O SER A 32 1.748 1.951 3.248 1.00 0.00 O ATOM 415 CB SER A 32 2.285 3.111 0.115 1.00 0.00 C ATOM 416 OG SER A 32 2.472 1.717 0.076 1.00 0.00 O ATOM 0 H SER A 32 1.916 5.437 0.821 1.00 0.00 H new ATOM 0 HA SER A 32 0.518 3.053 1.329 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.724 3.444 -0.758 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.246 3.624 0.091 1.00 0.00 H new ATOM 0 HG SER A 32 1.628 1.280 -0.164 1.00 0.00 H new ATOM 422 N ARG A 33 3.444 3.389 2.876 1.00 0.00 N ATOM 423 CA ARG A 33 4.291 2.989 3.986 1.00 0.00 C ATOM 424 C ARG A 33 3.487 2.907 5.275 1.00 0.00 C ATOM 425 O ARG A 33 3.476 1.860 5.914 1.00 0.00 O ATOM 426 CB ARG A 33 5.402 4.040 4.066 1.00 0.00 C ATOM 427 CG ARG A 33 6.413 3.746 5.164 1.00 0.00 C ATOM 428 CD ARG A 33 7.587 4.717 5.054 1.00 0.00 C ATOM 429 NE ARG A 33 8.740 4.239 5.825 1.00 0.00 N ATOM 430 CZ ARG A 33 9.765 3.563 5.294 1.00 0.00 C ATOM 431 NH1 ARG A 33 9.813 3.317 3.989 1.00 0.00 N ATOM 432 NH2 ARG A 33 10.749 3.126 6.071 1.00 0.00 N ATOM 0 H ARG A 33 3.855 4.135 2.314 1.00 0.00 H new ATOM 0 HA ARG A 33 4.714 1.995 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.918 4.090 3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.957 5.020 4.241 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.941 3.840 6.142 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.768 2.719 5.079 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.869 4.835 4.008 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.285 5.700 5.416 1.00 0.00 H new ATOM 0 HE ARG A 33 8.761 4.434 6.826 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.063 3.645 3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.600 2.801 3.596 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.724 3.306 7.075 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.530 2.611 5.664 1.00 0.00 H new ATOM 446 N LYS A 34 2.811 3.985 5.668 1.00 0.00 N ATOM 447 CA LYS A 34 2.108 3.999 6.941 1.00 0.00 C ATOM 448 C LYS A 34 0.933 3.023 7.003 1.00 0.00 C ATOM 449 O LYS A 34 0.519 2.671 8.105 1.00 0.00 O ATOM 450 CB LYS A 34 1.606 5.417 7.220 1.00 0.00 C ATOM 451 CG LYS A 34 2.774 6.361 7.501 1.00 0.00 C ATOM 452 CD LYS A 34 2.285 7.783 7.780 1.00 0.00 C ATOM 453 CE LYS A 34 1.477 8.335 6.604 1.00 0.00 C ATOM 454 NZ LYS A 34 1.041 9.720 6.865 1.00 0.00 N ATOM 0 H LYS A 34 2.738 4.848 5.129 1.00 0.00 H new ATOM 0 HA LYS A 34 2.821 3.675 7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.036 5.781 6.365 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.928 5.406 8.073 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.342 5.995 8.356 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.452 6.368 6.647 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.670 7.788 8.680 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.139 8.432 7.973 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.081 8.305 5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.606 7.703 6.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.495 10.071 6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.446 9.742 7.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.875 10.325 7.009 1.00 0.00 H new ATOM 468 N TYR A 35 0.389 2.576 5.867 1.00 0.00 N ATOM 469 CA TYR A 35 -0.668 1.569 5.871 1.00 0.00 C ATOM 470 C TYR A 35 -0.049 0.177 5.793 1.00 0.00 C ATOM 471 O TYR A 35 -0.624 -0.794 6.283 1.00 0.00 O ATOM 472 CB TYR A 35 -1.590 1.761 4.659 1.00 0.00 C ATOM 473 CG TYR A 35 -2.608 2.877 4.756 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.215 4.193 5.048 1.00 0.00 C ATOM 475 CD2 TYR A 35 -3.962 2.587 4.533 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.164 5.222 5.079 1.00 0.00 C ATOM 477 CE2 TYR A 35 -4.922 3.608 4.576 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.522 4.936 4.834 1.00 0.00 C ATOM 479 OH TYR A 35 -5.442 5.940 4.847 1.00 0.00 O ATOM 0 H TYR A 35 0.664 2.896 4.938 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.244 1.675 6.790 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.968 1.942 3.782 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.123 0.827 4.484 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.177 4.412 5.249 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.267 1.572 4.327 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.855 6.235 5.291 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.965 3.378 4.412 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.331 5.572 4.659 1.00 0.00 H new ATOM 489 N LEU A 36 1.128 0.081 5.180 1.00 0.00 N ATOM 490 CA LEU A 36 1.834 -1.179 5.045 1.00 0.00 C ATOM 491 C LEU A 36 2.335 -1.616 6.419 1.00 0.00 C ATOM 492 O LEU A 36 2.355 -2.805 6.723 1.00 0.00 O ATOM 493 CB LEU A 36 2.981 -0.989 4.047 1.00 0.00 C ATOM 494 CG LEU A 36 2.637 -1.510 2.645 1.00 0.00 C ATOM 495 CD1 LEU A 36 1.311 -0.983 2.103 1.00 0.00 C ATOM 496 CD2 LEU A 36 3.729 -1.105 1.665 1.00 0.00 C ATOM 0 H LEU A 36 1.614 0.876 4.765 1.00 0.00 H new ATOM 0 HA LEU A 36 1.179 -1.963 4.665 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.232 0.070 3.985 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.867 -1.506 4.415 1.00 0.00 H new ATOM 0 HG LEU A 36 2.554 -2.592 2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.135 -1.394 1.109 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.501 -1.283 2.768 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.348 0.105 2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.482 -1.477 0.671 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.808 -0.018 1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.681 -1.530 1.985 1.00 0.00 H new ATOM 508 N GLN A 37 2.737 -0.661 7.259 1.00 0.00 N ATOM 509 CA GLN A 37 3.222 -0.952 8.598 1.00 0.00 C ATOM 510 C GLN A 37 2.116 -1.509 9.497 1.00 0.00 C ATOM 511 O GLN A 37 2.407 -2.065 10.557 1.00 0.00 O ATOM 512 CB GLN A 37 3.801 0.315 9.193 1.00 0.00 C ATOM 513 CG GLN A 37 5.027 0.669 8.359 1.00 0.00 C ATOM 514 CD GLN A 37 5.709 1.912 8.889 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.517 2.320 10.030 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.524 2.526 8.045 1.00 0.00 N ATOM 0 H GLN A 37 2.733 0.332 7.026 1.00 0.00 H new ATOM 0 HA GLN A 37 3.992 -1.720 8.530 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.070 1.123 9.169 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.074 0.163 10.237 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.729 -0.165 8.367 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.731 0.827 7.322 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.657 2.156 7.104 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.018 3.369 8.336 1.00 0.00 H new ATOM 525 N ARG A 38 0.850 -1.365 9.083 1.00 0.00 N ATOM 526 CA ARG A 38 -0.288 -1.876 9.841 1.00 0.00 C ATOM 527 C ARG A 38 -0.648 -3.289 9.402 1.00 0.00 C ATOM 528 O ARG A 38 -1.493 -3.933 10.021 1.00 0.00 O ATOM 529 CB ARG A 38 -1.497 -0.955 9.649 1.00 0.00 C ATOM 530 CG ARG A 38 -1.138 0.492 9.985 1.00 0.00 C ATOM 531 CD ARG A 38 -2.395 1.309 10.288 1.00 0.00 C ATOM 532 NE ARG A 38 -3.319 1.332 9.149 1.00 0.00 N ATOM 533 CZ ARG A 38 -3.580 2.406 8.398 1.00 0.00 C ATOM 534 NH1 ARG A 38 -2.975 3.571 8.617 1.00 0.00 N ATOM 535 NH2 ARG A 38 -4.464 2.306 7.415 1.00 0.00 N ATOM 0 H ARG A 38 0.592 -0.893 8.217 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.010 -1.902 10.895 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.847 -1.017 8.619 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.317 -1.288 10.285 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.468 0.515 10.845 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.600 0.941 9.150 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.901 0.889 11.157 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.112 2.329 10.546 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.798 0.463 8.913 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.295 3.658 9.372 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.191 4.376 8.030 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.934 1.418 7.241 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.674 3.117 6.833 1.00 0.00 H new ATOM 549 N ASN A 39 -0.008 -3.769 8.332 1.00 0.00 N ATOM 550 CA ASN A 39 -0.322 -5.051 7.725 1.00 0.00 C ATOM 551 C ASN A 39 0.947 -5.849 7.430 1.00 0.00 C ATOM 552 O ASN A 39 0.942 -6.705 6.548 1.00 0.00 O ATOM 553 CB ASN A 39 -1.149 -4.820 6.458 1.00 0.00 C ATOM 554 CG ASN A 39 -2.494 -4.171 6.765 1.00 0.00 C ATOM 555 OD1 ASN A 39 -3.489 -4.862 6.963 1.00 0.00 O ATOM 556 ND2 ASN A 39 -2.541 -2.842 6.810 1.00 0.00 N ATOM 0 H ASN A 39 0.748 -3.269 7.864 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.910 -5.644 8.425 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.589 -4.186 5.770 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.313 -5.772 5.953 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.422 -2.369 7.014 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.696 -2.296 6.641 1.00 0.00 H new ATOM 563 N HIS A 40 2.036 -5.573 8.160 1.00 0.00 N ATOM 564 CA HIS A 40 3.320 -6.244 7.973 1.00 0.00 C ATOM 565 C HIS A 40 3.795 -6.173 6.521 1.00 0.00 C ATOM 566 O HIS A 40 4.464 -7.083 6.032 1.00 0.00 O ATOM 567 CB HIS A 40 3.249 -7.686 8.467 1.00 0.00 C ATOM 568 CG HIS A 40 2.556 -7.853 9.792 1.00 0.00 C ATOM 569 ND1 HIS A 40 2.846 -7.151 10.965 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.537 -8.729 10.028 1.00 0.00 C ATOM 571 CE1 HIS A 40 1.981 -7.623 11.879 1.00 0.00 C ATOM 572 NE2 HIS A 40 1.189 -8.572 11.348 1.00 0.00 N ATOM 0 H HIS A 40 2.046 -4.872 8.901 1.00 0.00 H new ATOM 0 HA HIS A 40 4.061 -5.715 8.572 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.731 -8.288 7.721 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.262 -8.080 8.548 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.092 -9.411 9.318 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.929 -7.285 12.904 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.458 -9.086 11.840 1.00 0.00 H new ATOM 580 N TRP A 41 3.438 -5.085 5.842 1.00 0.00 N ATOM 581 CA TRP A 41 3.755 -4.840 4.447 1.00 0.00 C ATOM 582 C TRP A 41 3.167 -5.908 3.524 1.00 0.00 C ATOM 583 O TRP A 41 3.768 -6.264 2.511 1.00 0.00 O ATOM 584 CB TRP A 41 5.252 -4.601 4.261 1.00 0.00 C ATOM 585 CG TRP A 41 5.794 -3.402 4.965 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.681 -3.120 6.281 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.540 -2.290 4.386 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.337 -1.942 6.556 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.871 -1.373 5.422 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.947 -1.949 3.084 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.588 -0.196 5.183 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.614 -0.749 2.829 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.970 0.110 3.872 1.00 0.00 C ATOM 0 H TRP A 41 2.903 -4.328 6.267 1.00 0.00 H new ATOM 0 HA TRP A 41 3.265 -3.916 4.141 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.791 -5.482 4.609 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.459 -4.502 3.195 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.157 -3.725 7.006 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.418 -1.538 7.489 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.740 -2.626 2.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.843 0.466 5.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.858 -0.481 1.812 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.537 1.006 3.667 1.00 0.00 H new ATOM 604 N ASN A 42 1.983 -6.420 3.874 1.00 0.00 N ATOM 605 CA ASN A 42 1.248 -7.330 3.022 1.00 0.00 C ATOM 606 C ASN A 42 0.407 -6.458 2.108 1.00 0.00 C ATOM 607 O ASN A 42 -0.541 -5.821 2.567 1.00 0.00 O ATOM 608 CB ASN A 42 0.355 -8.237 3.860 1.00 0.00 C ATOM 609 CG ASN A 42 -0.226 -9.352 3.003 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.015 -9.095 2.103 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.161 -10.594 3.275 1.00 0.00 N ATOM 0 H ASN A 42 1.517 -6.209 4.756 1.00 0.00 H new ATOM 0 HA ASN A 42 1.918 -7.975 2.453 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.929 -8.664 4.682 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.452 -7.654 4.304 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.201 -11.373 2.725 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.820 -10.768 4.033 1.00 0.00 H new ATOM 618 N ILE A 43 0.739 -6.421 0.821 1.00 0.00 N ATOM 619 CA ILE A 43 0.093 -5.463 -0.054 1.00 0.00 C ATOM 620 C ILE A 43 -1.375 -5.814 -0.301 1.00 0.00 C ATOM 621 O ILE A 43 -2.133 -4.969 -0.765 1.00 0.00 O ATOM 622 CB ILE A 43 0.897 -5.349 -1.351 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.689 -3.959 -1.955 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.491 -6.457 -2.325 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.436 -3.789 -3.279 1.00 0.00 C ATOM 0 H ILE A 43 1.430 -7.025 0.376 1.00 0.00 H new ATOM 0 HA ILE A 43 0.079 -4.487 0.431 1.00 0.00 H new ATOM 0 HB ILE A 43 1.959 -5.475 -1.140 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.376 -3.790 -2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.029 -3.202 -1.248 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.070 -6.364 -3.244 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.684 -7.429 -1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.571 -6.368 -2.555 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.259 -2.787 -3.671 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.504 -3.931 -3.115 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.078 -4.527 -3.996 1.00 0.00 H new ATOM 637 N ASN A 44 -1.794 -7.044 -0.001 1.00 0.00 N ATOM 638 CA ASN A 44 -3.163 -7.455 -0.268 1.00 0.00 C ATOM 639 C ASN A 44 -4.033 -7.032 0.907 1.00 0.00 C ATOM 640 O ASN A 44 -5.143 -6.530 0.737 1.00 0.00 O ATOM 641 CB ASN A 44 -3.209 -8.975 -0.459 1.00 0.00 C ATOM 642 CG ASN A 44 -4.646 -9.461 -0.543 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.126 -10.160 0.343 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.350 -9.093 -1.609 1.00 0.00 N ATOM 0 H ASN A 44 -1.208 -7.763 0.423 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.535 -6.983 -1.177 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.673 -9.249 -1.368 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.701 -9.467 0.371 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.320 -9.393 -1.708 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.920 -8.511 -2.328 1.00 0.00 H new ATOM 651 N TYR A 45 -3.497 -7.241 2.106 1.00 0.00 N ATOM 652 CA TYR A 45 -4.150 -6.872 3.348 1.00 0.00 C ATOM 653 C TYR A 45 -4.205 -5.353 3.467 1.00 0.00 C ATOM 654 O TYR A 45 -5.201 -4.791 3.917 1.00 0.00 O ATOM 655 CB TYR A 45 -3.303 -7.414 4.494 1.00 0.00 C ATOM 656 CG TYR A 45 -3.119 -8.916 4.577 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.766 -9.785 3.687 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.266 -9.432 5.563 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.544 -11.166 3.765 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.046 -10.813 5.656 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.685 -11.687 4.754 1.00 0.00 C ATOM 662 OH TYR A 45 -2.471 -13.030 4.839 1.00 0.00 O ATOM 0 H TYR A 45 -2.585 -7.677 2.239 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.162 -7.275 3.375 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.316 -6.957 4.428 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.748 -7.077 5.430 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.437 -9.389 2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.776 -8.762 6.254 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.031 -11.831 3.068 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.388 -11.206 6.417 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.852 -13.217 5.575 1.00 0.00 H new ATOM 672 N ALA A 46 -3.119 -4.695 3.057 1.00 0.00 N ATOM 673 CA ALA A 46 -2.999 -3.253 3.164 1.00 0.00 C ATOM 674 C ALA A 46 -3.861 -2.532 2.131 1.00 0.00 C ATOM 675 O ALA A 46 -4.272 -1.396 2.363 1.00 0.00 O ATOM 676 CB ALA A 46 -1.528 -2.884 3.003 1.00 0.00 C ATOM 0 H ALA A 46 -2.305 -5.151 2.644 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.361 -2.934 4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.414 -1.803 3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.944 -3.367 3.786 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.174 -3.218 2.028 1.00 0.00 H new ATOM 682 N LEU A 47 -4.142 -3.172 0.989 1.00 0.00 N ATOM 683 CA LEU A 47 -4.987 -2.549 -0.023 1.00 0.00 C ATOM 684 C LEU A 47 -6.440 -2.592 0.426 1.00 0.00 C ATOM 685 O LEU A 47 -7.195 -1.667 0.145 1.00 0.00 O ATOM 686 CB LEU A 47 -4.819 -3.253 -1.373 1.00 0.00 C ATOM 687 CG LEU A 47 -3.579 -2.768 -2.131 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.359 -3.671 -3.343 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.758 -1.334 -2.634 1.00 0.00 C ATOM 0 H LEU A 47 -3.801 -4.103 0.750 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.685 -1.509 -0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.747 -4.329 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.706 -3.081 -1.983 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.729 -2.800 -1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.479 -3.336 -3.891 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.210 -4.698 -3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.232 -3.625 -3.995 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.860 -1.021 -3.167 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.614 -1.289 -3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.927 -0.670 -1.787 1.00 0.00 H new ATOM 701 N ASN A 48 -6.841 -3.658 1.126 1.00 0.00 N ATOM 702 CA ASN A 48 -8.189 -3.740 1.660 1.00 0.00 C ATOM 703 C ASN A 48 -8.356 -2.736 2.798 1.00 0.00 C ATOM 704 O ASN A 48 -9.442 -2.195 2.991 1.00 0.00 O ATOM 705 CB ASN A 48 -8.460 -5.172 2.127 1.00 0.00 C ATOM 706 CG ASN A 48 -8.866 -6.069 0.966 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.052 -6.253 0.704 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.894 -6.636 0.259 1.00 0.00 N ATOM 0 H ASN A 48 -6.252 -4.465 1.331 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.915 -3.489 0.887 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.567 -5.575 2.605 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.250 -5.168 2.878 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.123 -7.244 -0.527 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.919 -6.463 0.502 1.00 0.00 H new ATOM 715 N ASP A 49 -7.282 -2.475 3.553 1.00 0.00 N ATOM 716 CA ASP A 49 -7.349 -1.542 4.663 1.00 0.00 C ATOM 717 C ASP A 49 -7.466 -0.109 4.146 1.00 0.00 C ATOM 718 O ASP A 49 -8.145 0.707 4.753 1.00 0.00 O ATOM 719 CB ASP A 49 -6.108 -1.718 5.541 1.00 0.00 C ATOM 720 CG ASP A 49 -6.151 -0.822 6.776 1.00 0.00 C ATOM 721 OD1 ASP A 49 -7.265 -0.609 7.306 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.063 -0.356 7.185 1.00 0.00 O ATOM 0 H ASP A 49 -6.365 -2.899 3.410 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.235 -1.747 5.264 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.028 -2.760 5.851 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.216 -1.490 4.958 1.00 0.00 H new ATOM 727 N TYR A 50 -6.819 0.214 3.027 1.00 0.00 N ATOM 728 CA TYR A 50 -6.917 1.526 2.418 1.00 0.00 C ATOM 729 C TYR A 50 -8.221 1.706 1.661 1.00 0.00 C ATOM 730 O TYR A 50 -8.791 2.793 1.699 1.00 0.00 O ATOM 731 CB TYR A 50 -5.696 1.683 1.514 1.00 0.00 C ATOM 732 CG TYR A 50 -5.548 3.026 0.838 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.387 3.352 -0.237 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.570 3.938 1.269 1.00 0.00 C ATOM 735 CE1 TYR A 50 -6.255 4.588 -0.877 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.432 5.179 0.632 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.281 5.509 -0.446 1.00 0.00 C ATOM 738 OH TYR A 50 -5.156 6.717 -1.063 1.00 0.00 O ATOM 0 H TYR A 50 -6.213 -0.432 2.522 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.926 2.304 3.181 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.801 1.495 2.108 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.735 0.912 0.744 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.135 2.648 -0.571 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.922 3.682 2.094 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.902 4.837 -1.705 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.680 5.879 0.964 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.617 7.315 -0.505 1.00 0.00 H new ATOM 748 N TYR A 51 -8.707 0.668 0.982 1.00 0.00 N ATOM 749 CA TYR A 51 -10.018 0.719 0.350 1.00 0.00 C ATOM 750 C TYR A 51 -11.099 0.875 1.419 1.00 0.00 C ATOM 751 O TYR A 51 -12.237 1.215 1.105 1.00 0.00 O ATOM 752 CB TYR A 51 -10.253 -0.543 -0.478 1.00 0.00 C ATOM 753 CG TYR A 51 -9.320 -0.748 -1.653 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.480 0.285 -2.106 1.00 0.00 C ATOM 755 CD2 TYR A 51 -9.303 -1.993 -2.299 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.630 0.074 -3.203 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.455 -2.212 -3.395 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.617 -1.178 -3.852 1.00 0.00 C ATOM 759 OH TYR A 51 -6.794 -1.388 -4.917 1.00 0.00 O ATOM 0 H TYR A 51 -8.212 -0.215 0.857 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.062 1.578 -0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.170 -1.407 0.181 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.277 -0.524 -0.851 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.489 1.243 -1.608 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.946 -2.787 -1.951 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.987 0.869 -3.550 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.445 -3.173 -3.887 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.910 -2.304 -5.244 1.00 0.00 H new ATOM 769 N ASP A 52 -10.743 0.627 2.684 1.00 0.00 N ATOM 770 CA ASP A 52 -11.650 0.826 3.802 1.00 0.00 C ATOM 771 C ASP A 52 -11.608 2.266 4.310 1.00 0.00 C ATOM 772 O ASP A 52 -12.489 2.685 5.060 1.00 0.00 O ATOM 773 CB ASP A 52 -11.272 -0.152 4.916 1.00 0.00 C ATOM 774 CG ASP A 52 -12.298 -0.177 6.044 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.452 -0.573 5.771 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.907 0.201 7.172 1.00 0.00 O ATOM 0 H ASP A 52 -9.821 0.284 2.953 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.671 0.637 3.471 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.172 -1.154 4.498 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.298 0.123 5.321 1.00 0.00 H new