USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 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 27 CYS SG : rot 160:sc= 0.3 USER MOD Set 1.2: A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -2.51! USER MOD Single : A 15 GLN : amide:sc= -0.647 X(o=-0.65,f=-0.15) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -37:sc= 0.393 USER MOD Single : A 23 SER OG : rot 107:sc= 0.238 USER MOD Single : A 25 THR OG1 : rot -71:sc= 0.235 USER MOD Single : A 26 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0482) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 75:sc= 0.257 USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0247) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.26 X(o=-1.3,f=-1) USER MOD Single : A 39 ASN : amide:sc= 0.814 K(o=0.81,f=-0.26) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.206 K(o=-0.21,f=-7.9!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.017) 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=-0.0031) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.439 -1.837 -4.154 1.00 0.00 N ATOM 110 CA SER A 12 13.911 -2.185 -2.832 1.00 0.00 C ATOM 111 C SER A 12 12.848 -2.994 -2.072 1.00 0.00 C ATOM 112 O SER A 12 11.769 -3.271 -2.595 1.00 0.00 O ATOM 113 CB SER A 12 14.186 -0.860 -2.130 1.00 0.00 C ATOM 114 OG SER A 12 15.379 -0.819 -1.382 1.00 0.00 O ATOM 0 HA SER A 12 14.805 -2.807 -2.876 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.217 -0.069 -2.879 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.351 -0.638 -1.466 1.00 0.00 H new ATOM 0 HG SER A 12 15.476 0.064 -0.969 1.00 0.00 H new ATOM 120 N PRO A 13 13.154 -3.367 -0.830 1.00 0.00 N ATOM 121 CA PRO A 13 12.351 -4.233 0.018 1.00 0.00 C ATOM 122 C PRO A 13 11.043 -3.572 0.416 1.00 0.00 C ATOM 123 O PRO A 13 10.037 -4.238 0.652 1.00 0.00 O ATOM 124 CB PRO A 13 13.191 -4.439 1.277 1.00 0.00 C ATOM 125 CG PRO A 13 14.602 -3.993 0.893 1.00 0.00 C ATOM 126 CD PRO A 13 14.363 -2.953 -0.167 1.00 0.00 C ATOM 0 HA PRO A 13 12.102 -5.158 -0.502 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.805 -3.851 2.109 1.00 0.00 H new ATOM 0 HB3 PRO A 13 13.180 -5.482 1.592 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.139 -3.580 1.747 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.197 -4.824 0.514 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.253 -1.961 0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.198 -2.902 -0.865 1.00 0.00 H new ATOM 134 N GLU A 14 11.080 -2.246 0.487 1.00 0.00 N ATOM 135 CA GLU A 14 9.912 -1.444 0.802 1.00 0.00 C ATOM 136 C GLU A 14 9.247 -0.985 -0.478 1.00 0.00 C ATOM 137 O GLU A 14 8.031 -0.856 -0.533 1.00 0.00 O ATOM 138 CB GLU A 14 10.344 -0.216 1.599 1.00 0.00 C ATOM 139 CG GLU A 14 11.232 -0.626 2.764 1.00 0.00 C ATOM 140 CD GLU A 14 11.586 0.560 3.663 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.705 1.685 3.126 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.737 0.338 4.884 1.00 0.00 O ATOM 0 H GLU A 14 11.926 -1.699 0.327 1.00 0.00 H new ATOM 0 HA GLU A 14 9.212 -2.043 1.385 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.881 0.476 0.950 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.466 0.312 1.971 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.725 -1.389 3.354 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.148 -1.076 2.380 1.00 0.00 H new ATOM 149 N GLN A 15 10.054 -0.742 -1.510 1.00 0.00 N ATOM 150 CA GLN A 15 9.575 -0.218 -2.775 1.00 0.00 C ATOM 151 C GLN A 15 8.844 -1.293 -3.571 1.00 0.00 C ATOM 152 O GLN A 15 8.161 -0.976 -4.542 1.00 0.00 O ATOM 153 CB GLN A 15 10.777 0.276 -3.584 1.00 0.00 C ATOM 154 CG GLN A 15 11.553 1.417 -2.920 1.00 0.00 C ATOM 155 CD GLN A 15 10.672 2.622 -2.622 1.00 0.00 C ATOM 156 OE1 GLN A 15 10.628 3.587 -3.381 1.00 0.00 O ATOM 157 NE2 GLN A 15 9.959 2.562 -1.503 1.00 0.00 N ATOM 0 H GLN A 15 11.060 -0.906 -1.486 1.00 0.00 H new ATOM 0 HA GLN A 15 8.878 0.597 -2.579 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.456 -0.560 -3.753 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.431 0.608 -4.563 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.999 1.058 -1.992 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.373 1.722 -3.570 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.024 1.742 -0.900 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.346 3.336 -1.247 1.00 0.00 H new ATOM 166 N GLU A 16 8.974 -2.562 -3.176 1.00 0.00 N ATOM 167 CA GLU A 16 8.311 -3.633 -3.900 1.00 0.00 C ATOM 168 C GLU A 16 6.863 -3.721 -3.448 1.00 0.00 C ATOM 169 O GLU A 16 6.040 -4.356 -4.105 1.00 0.00 O ATOM 170 CB GLU A 16 9.055 -4.960 -3.712 1.00 0.00 C ATOM 171 CG GLU A 16 9.033 -5.383 -2.247 1.00 0.00 C ATOM 172 CD GLU A 16 9.606 -6.787 -2.070 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.852 -6.917 -2.094 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.798 -7.728 -1.910 1.00 0.00 O ATOM 0 H GLU A 16 9.524 -2.863 -2.372 1.00 0.00 H new ATOM 0 HA GLU A 16 8.324 -3.416 -4.968 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.593 -5.733 -4.326 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.086 -4.857 -4.051 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.609 -4.674 -1.652 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.010 -5.355 -1.873 1.00 0.00 H new ATOM 181 N ALA A 17 6.560 -3.071 -2.322 1.00 0.00 N ATOM 182 CA ALA A 17 5.195 -2.887 -1.891 1.00 0.00 C ATOM 183 C ALA A 17 4.777 -1.440 -2.109 1.00 0.00 C ATOM 184 O ALA A 17 3.737 -1.192 -2.706 1.00 0.00 O ATOM 185 CB ALA A 17 5.031 -3.325 -0.439 1.00 0.00 C ATOM 0 H ALA A 17 7.256 -2.665 -1.696 1.00 0.00 H new ATOM 0 HA ALA A 17 4.535 -3.515 -2.489 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.996 -3.180 -0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.293 -4.379 -0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.687 -2.730 0.197 1.00 0.00 H new ATOM 191 N ILE A 18 5.580 -0.482 -1.641 1.00 0.00 N ATOM 192 CA ILE A 18 5.236 0.928 -1.722 1.00 0.00 C ATOM 193 C ILE A 18 5.018 1.383 -3.148 1.00 0.00 C ATOM 194 O ILE A 18 4.004 2.011 -3.416 1.00 0.00 O ATOM 195 CB ILE A 18 6.321 1.774 -1.053 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.055 1.723 0.444 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.280 3.232 -1.519 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.256 2.229 1.236 1.00 0.00 C ATOM 0 H ILE A 18 6.481 -0.666 -1.199 1.00 0.00 H new ATOM 0 HA ILE A 18 4.293 1.065 -1.193 1.00 0.00 H new ATOM 0 HB ILE A 18 7.303 1.380 -1.314 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.179 2.327 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.826 0.699 0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.067 3.796 -1.019 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.433 3.274 -2.597 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.311 3.666 -1.273 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.035 2.180 2.302 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.124 1.608 1.016 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.468 3.261 0.956 1.00 0.00 H new ATOM 210 N GLU A 19 5.926 1.093 -4.071 1.00 0.00 N ATOM 211 CA GLU A 19 5.749 1.631 -5.408 1.00 0.00 C ATOM 212 C GLU A 19 4.631 0.906 -6.146 1.00 0.00 C ATOM 213 O GLU A 19 4.071 1.438 -7.101 1.00 0.00 O ATOM 214 CB GLU A 19 7.065 1.591 -6.168 1.00 0.00 C ATOM 215 CG GLU A 19 8.101 2.368 -5.363 1.00 0.00 C ATOM 216 CD GLU A 19 9.247 2.856 -6.245 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.112 2.019 -6.597 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.253 4.064 -6.569 1.00 0.00 O ATOM 0 H GLU A 19 6.755 0.516 -3.928 1.00 0.00 H new ATOM 0 HA GLU A 19 5.446 2.675 -5.332 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.390 0.561 -6.312 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.946 2.030 -7.159 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.623 3.221 -4.881 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.496 1.734 -4.569 1.00 0.00 H new ATOM 225 N SER A 20 4.301 -0.309 -5.704 1.00 0.00 N ATOM 226 CA SER A 20 3.251 -1.089 -6.340 1.00 0.00 C ATOM 227 C SER A 20 1.918 -0.605 -5.802 1.00 0.00 C ATOM 228 O SER A 20 0.904 -0.591 -6.498 1.00 0.00 O ATOM 229 CB SER A 20 3.453 -2.563 -6.000 1.00 0.00 C ATOM 230 OG SER A 20 2.633 -3.363 -6.824 1.00 0.00 O ATOM 0 H SER A 20 4.747 -0.768 -4.910 1.00 0.00 H new ATOM 0 HA SER A 20 3.277 -0.971 -7.423 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.499 -2.837 -6.138 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.213 -2.740 -4.952 1.00 0.00 H new ATOM 0 HG SER A 20 2.769 -4.308 -6.602 1.00 0.00 H new ATOM 236 N PHE A 21 1.940 -0.200 -4.534 1.00 0.00 N ATOM 237 CA PHE A 21 0.780 0.215 -3.792 1.00 0.00 C ATOM 238 C PHE A 21 0.440 1.650 -4.139 1.00 0.00 C ATOM 239 O PHE A 21 -0.653 1.952 -4.602 1.00 0.00 O ATOM 240 CB PHE A 21 1.153 0.097 -2.323 1.00 0.00 C ATOM 241 CG PHE A 21 0.022 0.306 -1.360 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.398 1.597 -1.029 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.591 -0.813 -0.789 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.441 1.777 -0.107 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.630 -0.632 0.133 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.054 0.659 0.476 1.00 0.00 C ATOM 0 H PHE A 21 2.801 -0.155 -3.988 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.091 -0.397 -4.025 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.578 -0.892 -2.151 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.935 0.823 -2.103 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.079 2.454 -1.481 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.267 -1.808 -1.056 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.770 2.773 0.152 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.106 -1.491 0.582 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.853 0.793 1.190 1.00 0.00 H new ATOM 256 N THR A 22 1.404 2.534 -3.905 1.00 0.00 N ATOM 257 CA THR A 22 1.270 3.953 -4.151 1.00 0.00 C ATOM 258 C THR A 22 0.933 4.269 -5.612 1.00 0.00 C ATOM 259 O THR A 22 0.304 5.291 -5.880 1.00 0.00 O ATOM 260 CB THR A 22 2.576 4.598 -3.703 1.00 0.00 C ATOM 261 OG1 THR A 22 2.357 5.942 -3.344 1.00 0.00 O ATOM 262 CG2 THR A 22 3.638 4.520 -4.801 1.00 0.00 C ATOM 0 H THR A 22 2.316 2.272 -3.531 1.00 0.00 H new ATOM 0 HA THR A 22 0.430 4.358 -3.587 1.00 0.00 H new ATOM 0 HB THR A 22 2.941 4.048 -2.836 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.693 6.338 -3.947 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.558 4.988 -4.451 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.833 3.476 -5.045 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.281 5.040 -5.690 1.00 0.00 H new ATOM 270 N SER A 23 1.332 3.418 -6.567 1.00 0.00 N ATOM 271 CA SER A 23 0.939 3.584 -7.951 1.00 0.00 C ATOM 272 C SER A 23 -0.455 3.016 -8.208 1.00 0.00 C ATOM 273 O SER A 23 -1.157 3.486 -9.104 1.00 0.00 O ATOM 274 CB SER A 23 1.961 2.853 -8.803 1.00 0.00 C ATOM 275 OG SER A 23 3.157 3.601 -8.874 1.00 0.00 O ATOM 0 H SER A 23 1.928 2.609 -6.394 1.00 0.00 H new ATOM 0 HA SER A 23 0.904 4.645 -8.199 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.163 1.869 -8.379 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.563 2.693 -9.805 1.00 0.00 H new ATOM 0 HG SER A 23 3.848 3.165 -8.333 1.00 0.00 H new ATOM 281 N LEU A 24 -0.861 2.009 -7.433 1.00 0.00 N ATOM 282 CA LEU A 24 -2.187 1.414 -7.554 1.00 0.00 C ATOM 283 C LEU A 24 -3.242 2.216 -6.787 1.00 0.00 C ATOM 284 O LEU A 24 -4.437 2.028 -7.015 1.00 0.00 O ATOM 285 CB LEU A 24 -2.086 -0.029 -7.052 1.00 0.00 C ATOM 286 CG LEU A 24 -3.384 -0.831 -7.160 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.899 -0.873 -8.597 1.00 0.00 C ATOM 288 CD2 LEU A 24 -3.092 -2.255 -6.696 1.00 0.00 C ATOM 0 H LEU A 24 -0.281 1.587 -6.708 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.513 1.426 -8.594 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.308 -0.543 -7.617 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.767 -0.016 -6.010 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.148 -0.356 -6.544 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.822 -1.451 -8.636 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.091 0.142 -8.944 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.151 -1.340 -9.238 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.001 -2.853 -6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.322 -2.694 -7.331 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.744 -2.237 -5.663 1.00 0.00 H new ATOM 300 N THR A 25 -2.816 3.106 -5.883 1.00 0.00 N ATOM 301 CA THR A 25 -3.725 3.924 -5.085 1.00 0.00 C ATOM 302 C THR A 25 -3.518 5.404 -5.345 1.00 0.00 C ATOM 303 O THR A 25 -4.227 6.230 -4.778 1.00 0.00 O ATOM 304 CB THR A 25 -3.560 3.629 -3.591 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.304 4.105 -3.159 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.647 2.134 -3.303 1.00 0.00 C ATOM 0 H THR A 25 -1.830 3.276 -5.687 1.00 0.00 H new ATOM 0 HA THR A 25 -4.739 3.663 -5.386 1.00 0.00 H new ATOM 0 HB THR A 25 -4.367 4.130 -3.057 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.594 3.543 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.526 1.962 -2.234 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.619 1.758 -3.623 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.859 1.612 -3.846 1.00 0.00 H new ATOM 314 N LYS A 26 -2.552 5.736 -6.206 1.00 0.00 N ATOM 315 CA LYS A 26 -2.386 7.086 -6.718 1.00 0.00 C ATOM 316 C LYS A 26 -2.053 8.083 -5.603 1.00 0.00 C ATOM 317 O LYS A 26 -2.084 9.292 -5.823 1.00 0.00 O ATOM 318 CB LYS A 26 -3.655 7.457 -7.501 1.00 0.00 C ATOM 319 CG LYS A 26 -4.183 6.274 -8.330 1.00 0.00 C ATOM 320 CD LYS A 26 -3.278 5.972 -9.527 1.00 0.00 C ATOM 321 CE LYS A 26 -3.764 4.716 -10.249 1.00 0.00 C ATOM 322 NZ LYS A 26 -5.058 4.936 -10.920 1.00 0.00 N ATOM 0 H LYS A 26 -1.866 5.071 -6.564 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.531 7.130 -7.393 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.427 7.787 -6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.441 8.297 -8.162 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.256 5.390 -7.697 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.190 6.497 -8.682 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.276 6.818 -10.214 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.251 5.833 -9.190 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.021 4.409 -10.985 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.860 3.900 -9.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.289 4.110 -11.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.801 5.071 -10.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.998 5.783 -11.521 1.00 0.00 H new ATOM 336 N CYS A 27 -1.738 7.568 -4.411 1.00 0.00 N ATOM 337 CA CYS A 27 -1.410 8.370 -3.242 1.00 0.00 C ATOM 338 C CYS A 27 0.104 8.579 -3.152 1.00 0.00 C ATOM 339 O CYS A 27 0.844 8.209 -4.064 1.00 0.00 O ATOM 340 CB CYS A 27 -1.977 7.665 -2.007 1.00 0.00 C ATOM 341 SG CYS A 27 -2.090 8.825 -0.623 1.00 0.00 S ATOM 0 H CYS A 27 -1.705 6.564 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.856 9.362 -3.312 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.963 7.258 -2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.340 6.824 -1.735 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.935 8.372 0.255 1.00 0.00 H new ATOM 347 N ASP A 28 0.570 9.175 -2.053 1.00 0.00 N ATOM 348 CA ASP A 28 1.986 9.435 -1.833 1.00 0.00 C ATOM 349 C ASP A 28 2.672 8.201 -1.233 1.00 0.00 C ATOM 350 O ASP A 28 2.066 7.500 -0.419 1.00 0.00 O ATOM 351 CB ASP A 28 2.116 10.666 -0.931 1.00 0.00 C ATOM 352 CG ASP A 28 3.571 11.075 -0.735 1.00 0.00 C ATOM 353 OD1 ASP A 28 4.214 10.486 0.159 1.00 0.00 O ATOM 354 OD2 ASP A 28 4.027 11.971 -1.480 1.00 0.00 O ATOM 0 H ASP A 28 -0.030 9.490 -1.290 1.00 0.00 H new ATOM 0 HA ASP A 28 2.488 9.639 -2.779 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.561 11.496 -1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.664 10.455 0.038 1.00 0.00 H new ATOM 359 N PRO A 29 3.930 7.917 -1.610 1.00 0.00 N ATOM 360 CA PRO A 29 4.665 6.751 -1.140 1.00 0.00 C ATOM 361 C PRO A 29 4.758 6.650 0.382 1.00 0.00 C ATOM 362 O PRO A 29 4.888 5.549 0.913 1.00 0.00 O ATOM 363 CB PRO A 29 6.060 6.887 -1.754 1.00 0.00 C ATOM 364 CG PRO A 29 5.815 7.703 -3.016 1.00 0.00 C ATOM 365 CD PRO A 29 4.723 8.668 -2.566 1.00 0.00 C ATOM 0 HA PRO A 29 4.148 5.840 -1.441 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.749 7.392 -1.077 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.494 5.914 -1.983 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.713 8.227 -3.343 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.490 7.079 -3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.149 9.562 -2.110 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.116 8.999 -3.409 1.00 0.00 H new ATOM 373 N LYS A 30 4.694 7.781 1.095 1.00 0.00 N ATOM 374 CA LYS A 30 4.773 7.789 2.550 1.00 0.00 C ATOM 375 C LYS A 30 3.446 7.370 3.171 1.00 0.00 C ATOM 376 O LYS A 30 3.399 7.067 4.361 1.00 0.00 O ATOM 377 CB LYS A 30 5.167 9.191 3.026 1.00 0.00 C ATOM 378 CG LYS A 30 6.476 9.688 2.401 1.00 0.00 C ATOM 379 CD LYS A 30 7.690 8.831 2.770 1.00 0.00 C ATOM 380 CE LYS A 30 7.874 8.799 4.283 1.00 0.00 C ATOM 381 NZ LYS A 30 9.131 8.126 4.658 1.00 0.00 N ATOM 0 H LYS A 30 4.587 8.706 0.678 1.00 0.00 H new ATOM 0 HA LYS A 30 5.529 7.071 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.366 9.890 2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.268 9.186 4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.369 9.705 1.316 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.655 10.715 2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.557 7.818 2.391 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.585 9.233 2.296 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.874 9.817 4.673 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.032 8.282 4.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.226 8.121 5.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.119 7.147 4.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.936 8.635 4.239 1.00 0.00 H new ATOM 395 N VAL A 31 2.363 7.346 2.387 1.00 0.00 N ATOM 396 CA VAL A 31 1.071 6.891 2.880 1.00 0.00 C ATOM 397 C VAL A 31 0.971 5.382 2.698 1.00 0.00 C ATOM 398 O VAL A 31 0.405 4.698 3.548 1.00 0.00 O ATOM 399 CB VAL A 31 -0.068 7.631 2.169 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.414 7.222 2.772 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.099 9.140 2.347 1.00 0.00 C ATOM 0 H VAL A 31 2.362 7.637 1.410 1.00 0.00 H new ATOM 0 HA VAL A 31 0.980 7.116 3.943 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.038 7.373 1.110 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.218 7.752 2.261 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.555 6.148 2.653 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.429 7.474 3.832 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.714 9.658 1.839 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.079 9.386 3.409 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.052 9.453 1.920 1.00 0.00 H new ATOM 411 N SER A 32 1.517 4.850 1.598 1.00 0.00 N ATOM 412 CA SER A 32 1.566 3.407 1.415 1.00 0.00 C ATOM 413 C SER A 32 2.326 2.792 2.584 1.00 0.00 C ATOM 414 O SER A 32 1.870 1.832 3.201 1.00 0.00 O ATOM 415 CB SER A 32 2.291 3.083 0.111 1.00 0.00 C ATOM 416 OG SER A 32 2.497 1.692 0.060 1.00 0.00 O ATOM 0 H SER A 32 1.923 5.393 0.836 1.00 0.00 H new ATOM 0 HA SER A 32 0.555 3.003 1.373 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.701 3.412 -0.744 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.243 3.611 0.064 1.00 0.00 H new ATOM 0 HG SER A 32 1.653 1.244 -0.157 1.00 0.00 H new ATOM 422 N ARG A 33 3.493 3.367 2.879 1.00 0.00 N ATOM 423 CA ARG A 33 4.352 3.002 3.994 1.00 0.00 C ATOM 424 C ARG A 33 3.546 2.895 5.279 1.00 0.00 C ATOM 425 O ARG A 33 3.572 1.858 5.931 1.00 0.00 O ATOM 426 CB ARG A 33 5.421 4.099 4.067 1.00 0.00 C ATOM 427 CG ARG A 33 6.419 3.870 5.190 1.00 0.00 C ATOM 428 CD ARG A 33 7.555 4.884 5.081 1.00 0.00 C ATOM 429 NE ARG A 33 8.701 4.488 5.909 1.00 0.00 N ATOM 430 CZ ARG A 33 9.725 3.747 5.461 1.00 0.00 C ATOM 431 NH1 ARG A 33 9.768 3.340 4.199 1.00 0.00 N ATOM 432 NH2 ARG A 33 10.717 3.412 6.281 1.00 0.00 N ATOM 0 H ARG A 33 3.876 4.130 2.321 1.00 0.00 H new ATOM 0 HA ARG A 33 4.814 2.024 3.857 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.953 4.146 3.117 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.936 5.065 4.209 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.923 3.967 6.156 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.816 2.856 5.136 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.868 4.973 4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.200 5.867 5.392 1.00 0.00 H new ATOM 0 HE ARG A 33 8.719 4.794 6.882 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.016 3.590 3.557 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.553 2.777 3.871 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.700 3.719 7.254 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.494 2.848 5.937 1.00 0.00 H new ATOM 446 N LYS A 34 2.827 3.947 5.658 1.00 0.00 N ATOM 447 CA LYS A 34 2.120 3.977 6.928 1.00 0.00 C ATOM 448 C LYS A 34 0.914 3.037 6.985 1.00 0.00 C ATOM 449 O LYS A 34 0.403 2.802 8.077 1.00 0.00 O ATOM 450 CB LYS A 34 1.663 5.406 7.190 1.00 0.00 C ATOM 451 CG LYS A 34 2.862 6.315 7.471 1.00 0.00 C ATOM 452 CD LYS A 34 2.453 7.784 7.497 1.00 0.00 C ATOM 453 CE LYS A 34 1.368 8.045 8.533 1.00 0.00 C ATOM 454 NZ LYS A 34 1.858 7.836 9.909 1.00 0.00 N ATOM 0 H LYS A 34 2.720 4.793 5.098 1.00 0.00 H new ATOM 0 HA LYS A 34 2.813 3.628 7.693 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.111 5.780 6.328 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.979 5.425 8.039 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.310 6.044 8.427 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.624 6.161 6.707 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.324 8.401 7.718 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.094 8.080 6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.005 9.067 8.429 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.521 7.385 8.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.116 8.105 10.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.102 6.834 10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.702 8.422 10.070 1.00 0.00 H new ATOM 468 N TYR A 35 0.449 2.501 5.852 1.00 0.00 N ATOM 469 CA TYR A 35 -0.642 1.529 5.856 1.00 0.00 C ATOM 470 C TYR A 35 -0.063 0.124 5.780 1.00 0.00 C ATOM 471 O TYR A 35 -0.685 -0.837 6.231 1.00 0.00 O ATOM 472 CB TYR A 35 -1.557 1.749 4.648 1.00 0.00 C ATOM 473 CG TYR A 35 -2.557 2.878 4.752 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.143 4.179 5.077 1.00 0.00 C ATOM 475 CD2 TYR A 35 -3.914 2.615 4.500 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.075 5.225 5.109 1.00 0.00 C ATOM 477 CE2 TYR A 35 -4.851 3.658 4.542 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.431 4.972 4.826 1.00 0.00 C ATOM 479 OH TYR A 35 -5.325 6.002 4.830 1.00 0.00 O ATOM 0 H TYR A 35 0.811 2.725 4.925 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.219 1.654 6.772 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.930 1.929 3.774 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.105 0.825 4.463 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.105 4.374 5.303 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.236 1.609 4.274 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.753 6.227 5.351 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.895 3.453 4.356 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.218 5.661 4.615 1.00 0.00 H new ATOM 489 N LEU A 36 1.133 0.004 5.204 1.00 0.00 N ATOM 490 CA LEU A 36 1.803 -1.276 5.081 1.00 0.00 C ATOM 491 C LEU A 36 2.303 -1.707 6.456 1.00 0.00 C ATOM 492 O LEU A 36 2.332 -2.894 6.763 1.00 0.00 O ATOM 493 CB LEU A 36 2.957 -1.136 4.084 1.00 0.00 C ATOM 494 CG LEU A 36 2.473 -1.162 2.630 1.00 0.00 C ATOM 495 CD1 LEU A 36 3.617 -0.730 1.722 1.00 0.00 C ATOM 496 CD2 LEU A 36 2.038 -2.564 2.205 1.00 0.00 C ATOM 0 H LEU A 36 1.655 0.789 4.815 1.00 0.00 H new ATOM 0 HA LEU A 36 1.119 -2.040 4.711 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.486 -0.202 4.272 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.671 -1.944 4.242 1.00 0.00 H new ATOM 0 HG LEU A 36 1.619 -0.489 2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.283 -0.745 0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.931 0.279 1.988 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.456 -1.415 1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.701 -2.542 1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.880 -3.250 2.299 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.222 -2.901 2.844 1.00 0.00 H new ATOM 508 N GLN A 37 2.693 -0.748 7.298 1.00 0.00 N ATOM 509 CA GLN A 37 3.194 -1.036 8.635 1.00 0.00 C ATOM 510 C GLN A 37 2.092 -1.575 9.548 1.00 0.00 C ATOM 511 O GLN A 37 2.378 -2.114 10.616 1.00 0.00 O ATOM 512 CB GLN A 37 3.793 0.235 9.206 1.00 0.00 C ATOM 513 CG GLN A 37 4.999 0.578 8.340 1.00 0.00 C ATOM 514 CD GLN A 37 5.653 1.870 8.778 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.436 2.364 9.883 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.468 2.430 7.905 1.00 0.00 N ATOM 0 H GLN A 37 2.669 0.246 7.069 1.00 0.00 H new ATOM 0 HA GLN A 37 3.956 -1.813 8.572 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.065 1.046 9.194 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.091 0.090 10.244 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.726 -0.233 8.390 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.687 0.663 7.299 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.623 1.991 6.998 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.943 3.302 8.137 1.00 0.00 H new ATOM 525 N ARG A 38 0.829 -1.430 9.128 1.00 0.00 N ATOM 526 CA ARG A 38 -0.320 -1.914 9.879 1.00 0.00 C ATOM 527 C ARG A 38 -0.714 -3.314 9.436 1.00 0.00 C ATOM 528 O ARG A 38 -1.577 -3.938 10.054 1.00 0.00 O ATOM 529 CB ARG A 38 -1.496 -0.954 9.689 1.00 0.00 C ATOM 530 CG ARG A 38 -1.082 0.491 9.969 1.00 0.00 C ATOM 531 CD ARG A 38 -2.303 1.368 10.233 1.00 0.00 C ATOM 532 NE ARG A 38 -3.232 1.368 9.093 1.00 0.00 N ATOM 533 CZ ARG A 38 -3.531 2.438 8.352 1.00 0.00 C ATOM 534 NH1 ARG A 38 -2.965 3.620 8.576 1.00 0.00 N ATOM 535 NH2 ARG A 38 -4.414 2.317 7.370 1.00 0.00 N ATOM 0 H ARG A 38 0.582 -0.970 8.252 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.050 -1.958 10.934 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.874 -1.036 8.670 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.311 -1.237 10.355 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.415 0.522 10.830 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.524 0.884 9.119 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.821 1.012 11.124 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.980 2.389 10.439 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.681 0.485 8.850 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.285 3.725 9.329 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.211 4.422 7.995 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.855 1.415 7.189 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.652 3.126 6.796 1.00 0.00 H new ATOM 549 N ASN A 39 -0.085 -3.806 8.366 1.00 0.00 N ATOM 550 CA ASN A 39 -0.414 -5.085 7.763 1.00 0.00 C ATOM 551 C ASN A 39 0.841 -5.906 7.454 1.00 0.00 C ATOM 552 O ASN A 39 0.819 -6.747 6.561 1.00 0.00 O ATOM 553 CB ASN A 39 -1.256 -4.844 6.506 1.00 0.00 C ATOM 554 CG ASN A 39 -2.583 -4.170 6.829 1.00 0.00 C ATOM 555 OD1 ASN A 39 -3.586 -4.842 7.046 1.00 0.00 O ATOM 556 ND2 ASN A 39 -2.602 -2.840 6.865 1.00 0.00 N ATOM 0 H ASN A 39 0.675 -3.316 7.894 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.995 -5.673 8.473 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.695 -4.224 5.807 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.444 -5.795 6.008 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.470 -2.348 7.078 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.749 -2.313 6.679 1.00 0.00 H new ATOM 563 N HIS A 40 1.935 -5.664 8.187 1.00 0.00 N ATOM 564 CA HIS A 40 3.205 -6.362 7.999 1.00 0.00 C ATOM 565 C HIS A 40 3.697 -6.291 6.553 1.00 0.00 C ATOM 566 O HIS A 40 4.366 -7.204 6.071 1.00 0.00 O ATOM 567 CB HIS A 40 3.090 -7.808 8.471 1.00 0.00 C ATOM 568 CG HIS A 40 2.381 -7.974 9.786 1.00 0.00 C ATOM 569 ND1 HIS A 40 2.667 -7.279 10.963 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.348 -8.838 10.015 1.00 0.00 C ATOM 571 CE1 HIS A 40 1.795 -7.744 11.871 1.00 0.00 C ATOM 572 NE2 HIS A 40 0.995 -8.679 11.332 1.00 0.00 N ATOM 0 H HIS A 40 1.960 -4.970 8.934 1.00 0.00 H new ATOM 0 HA HIS A 40 3.952 -5.853 8.608 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.562 -8.385 7.712 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.091 -8.231 8.555 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.898 -9.512 9.301 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.743 -7.411 12.897 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.253 -9.184 11.818 1.00 0.00 H new ATOM 580 N TRP A 41 3.354 -5.200 5.871 1.00 0.00 N ATOM 581 CA TRP A 41 3.682 -4.953 4.476 1.00 0.00 C ATOM 582 C TRP A 41 3.116 -6.020 3.541 1.00 0.00 C ATOM 583 O TRP A 41 3.725 -6.353 2.526 1.00 0.00 O ATOM 584 CB TRP A 41 5.181 -4.698 4.297 1.00 0.00 C ATOM 585 CG TRP A 41 5.720 -3.507 5.013 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.620 -3.251 6.337 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.448 -2.377 4.447 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.268 -2.072 6.628 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.788 -1.479 5.497 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.836 -2.008 3.149 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.497 -0.292 5.273 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.487 -0.797 2.908 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.851 0.045 3.963 1.00 0.00 C ATOM 0 H TRP A 41 2.821 -4.439 6.293 1.00 0.00 H new ATOM 0 HA TRP A 41 3.180 -4.034 4.174 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.725 -5.580 4.635 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.388 -4.585 3.233 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.110 -3.876 7.056 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.353 -1.684 7.567 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.627 -2.672 2.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.766 0.352 6.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.713 -0.506 1.893 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.403 0.952 3.767 1.00 0.00 H new ATOM 604 N ASN A 42 1.941 -6.556 3.884 1.00 0.00 N ATOM 605 CA ASN A 42 1.213 -7.450 3.009 1.00 0.00 C ATOM 606 C ASN A 42 0.404 -6.551 2.090 1.00 0.00 C ATOM 607 O ASN A 42 -0.474 -5.831 2.563 1.00 0.00 O ATOM 608 CB ASN A 42 0.287 -8.344 3.830 1.00 0.00 C ATOM 609 CG ASN A 42 -0.336 -9.420 2.953 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.109 -9.114 2.052 1.00 0.00 O ATOM 611 ND2 ASN A 42 -0.003 -10.683 3.206 1.00 0.00 N ATOM 0 H ASN A 42 1.478 -6.377 4.775 1.00 0.00 H new ATOM 0 HA ASN A 42 1.879 -8.104 2.446 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.847 -8.808 4.642 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.497 -7.741 4.288 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.395 -11.437 2.641 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.644 -10.898 3.965 1.00 0.00 H new ATOM 618 N ILE A 43 0.678 -6.580 0.791 1.00 0.00 N ATOM 619 CA ILE A 43 0.071 -5.592 -0.075 1.00 0.00 C ATOM 620 C ILE A 43 -1.410 -5.884 -0.314 1.00 0.00 C ATOM 621 O ILE A 43 -2.140 -5.006 -0.763 1.00 0.00 O ATOM 622 CB ILE A 43 0.872 -5.492 -1.378 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.728 -4.082 -1.954 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.400 -6.548 -2.377 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.500 -3.918 -3.262 1.00 0.00 C ATOM 0 H ILE A 43 1.293 -7.252 0.332 1.00 0.00 H new ATOM 0 HA ILE A 43 0.104 -4.619 0.416 1.00 0.00 H new ATOM 0 HB ILE A 43 1.926 -5.680 -1.173 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.327 -3.866 -2.126 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.088 -3.354 -1.227 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.979 -6.463 -3.297 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.540 -7.541 -1.950 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.656 -6.394 -2.598 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.370 -2.902 -3.636 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.559 -4.107 -3.086 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.122 -4.627 -3.999 1.00 0.00 H new ATOM 637 N ASN A 44 -1.871 -7.103 -0.022 1.00 0.00 N ATOM 638 CA ASN A 44 -3.253 -7.467 -0.279 1.00 0.00 C ATOM 639 C ASN A 44 -4.096 -7.017 0.904 1.00 0.00 C ATOM 640 O ASN A 44 -5.205 -6.509 0.744 1.00 0.00 O ATOM 641 CB ASN A 44 -3.348 -8.984 -0.476 1.00 0.00 C ATOM 642 CG ASN A 44 -4.798 -9.431 -0.511 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.270 -10.115 0.393 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.520 -9.048 -1.559 1.00 0.00 N ATOM 0 H ASN A 44 -1.306 -7.846 0.390 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.620 -6.982 -1.183 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.853 -9.267 -1.405 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.824 -9.494 0.333 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.500 -9.322 -1.631 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.094 -8.480 -2.291 1.00 0.00 H new ATOM 651 N TYR A 45 -3.547 -7.212 2.099 1.00 0.00 N ATOM 652 CA TYR A 45 -4.181 -6.823 3.343 1.00 0.00 C ATOM 653 C TYR A 45 -4.186 -5.303 3.472 1.00 0.00 C ATOM 654 O TYR A 45 -5.167 -4.712 3.917 1.00 0.00 O ATOM 655 CB TYR A 45 -3.350 -7.402 4.487 1.00 0.00 C ATOM 656 CG TYR A 45 -3.219 -8.910 4.558 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.909 -9.751 3.670 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.375 -9.463 5.531 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.735 -11.140 3.738 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.206 -10.852 5.615 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.886 -11.698 4.715 1.00 0.00 C ATOM 662 OH TYR A 45 -2.720 -13.049 4.784 1.00 0.00 O ATOM 0 H TYR A 45 -2.635 -7.652 2.227 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.207 -7.189 3.369 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.347 -6.979 4.423 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.782 -7.057 5.426 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.575 -9.327 2.933 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.852 -8.816 6.219 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.252 -11.783 3.041 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.556 -11.273 6.368 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.101 -13.266 5.513 1.00 0.00 H new ATOM 672 N ALA A 46 -3.075 -4.675 3.074 1.00 0.00 N ATOM 673 CA ALA A 46 -2.905 -3.240 3.184 1.00 0.00 C ATOM 674 C ALA A 46 -3.758 -2.493 2.160 1.00 0.00 C ATOM 675 O ALA A 46 -4.142 -1.350 2.401 1.00 0.00 O ATOM 676 CB ALA A 46 -1.421 -2.926 3.002 1.00 0.00 C ATOM 0 H ALA A 46 -2.273 -5.156 2.667 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.240 -2.905 4.165 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.264 -1.850 3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.844 -3.434 3.775 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.094 -3.270 2.021 1.00 0.00 H new ATOM 682 N LEU A 47 -4.063 -3.120 1.015 1.00 0.00 N ATOM 683 CA LEU A 47 -4.903 -2.477 0.012 1.00 0.00 C ATOM 684 C LEU A 47 -6.359 -2.503 0.454 1.00 0.00 C ATOM 685 O LEU A 47 -7.088 -1.549 0.206 1.00 0.00 O ATOM 686 CB LEU A 47 -4.743 -3.169 -1.345 1.00 0.00 C ATOM 687 CG LEU A 47 -3.488 -2.707 -2.089 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.273 -3.592 -3.315 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.630 -1.259 -2.558 1.00 0.00 C ATOM 0 H LEU A 47 -3.743 -4.057 0.769 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.588 -1.439 -0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.698 -4.248 -1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.621 -2.968 -1.959 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.642 -2.779 -1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.380 -3.265 -3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.149 -4.628 -2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.137 -3.515 -3.975 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.724 -0.956 -3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.484 -1.176 -3.230 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.783 -0.610 -1.695 1.00 0.00 H new ATOM 701 N ASN A 48 -6.789 -3.582 1.115 1.00 0.00 N ATOM 702 CA ASN A 48 -8.149 -3.655 1.626 1.00 0.00 C ATOM 703 C ASN A 48 -8.310 -2.681 2.793 1.00 0.00 C ATOM 704 O ASN A 48 -9.398 -2.144 3.002 1.00 0.00 O ATOM 705 CB ASN A 48 -8.462 -5.092 2.048 1.00 0.00 C ATOM 706 CG ASN A 48 -8.883 -5.939 0.852 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.069 -6.063 0.562 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.924 -6.527 0.143 1.00 0.00 N ATOM 0 H ASN A 48 -6.218 -4.405 1.304 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.856 -3.370 0.847 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.585 -5.535 2.519 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.257 -5.090 2.793 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.166 -7.099 -0.666 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.947 -6.406 0.408 1.00 0.00 H new ATOM 715 N ASP A 49 -7.238 -2.441 3.551 1.00 0.00 N ATOM 716 CA ASP A 49 -7.293 -1.520 4.671 1.00 0.00 C ATOM 717 C ASP A 49 -7.425 -0.087 4.159 1.00 0.00 C ATOM 718 O ASP A 49 -8.108 0.724 4.772 1.00 0.00 O ATOM 719 CB ASP A 49 -6.040 -1.699 5.530 1.00 0.00 C ATOM 720 CG ASP A 49 -6.069 -0.815 6.774 1.00 0.00 C ATOM 721 OD1 ASP A 49 -7.179 -0.592 7.310 1.00 0.00 O ATOM 722 OD2 ASP A 49 -4.976 -0.366 7.184 1.00 0.00 O ATOM 0 H ASP A 49 -6.326 -2.874 3.404 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.166 -1.731 5.289 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.952 -2.743 5.829 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.157 -1.462 4.937 1.00 0.00 H new ATOM 727 N TYR A 50 -6.784 0.241 3.038 1.00 0.00 N ATOM 728 CA TYR A 50 -6.889 1.554 2.430 1.00 0.00 C ATOM 729 C TYR A 50 -8.204 1.735 1.693 1.00 0.00 C ATOM 730 O TYR A 50 -8.771 2.824 1.737 1.00 0.00 O ATOM 731 CB TYR A 50 -5.686 1.715 1.504 1.00 0.00 C ATOM 732 CG TYR A 50 -5.564 3.058 0.826 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.419 3.378 -0.235 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.593 3.977 1.255 1.00 0.00 C ATOM 735 CE1 TYR A 50 -6.314 4.621 -0.867 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.480 5.225 0.626 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.345 5.555 -0.440 1.00 0.00 C ATOM 738 OH TYR A 50 -5.244 6.768 -1.053 1.00 0.00 O ATOM 0 H TYR A 50 -6.177 -0.402 2.530 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.882 2.329 3.196 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.779 1.535 2.081 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.734 0.943 0.736 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.160 2.665 -0.566 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.932 3.722 2.070 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.976 4.867 -1.684 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.733 5.932 0.956 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.526 7.288 -0.634 1.00 0.00 H new ATOM 748 N TYR A 51 -8.702 0.695 1.024 1.00 0.00 N ATOM 749 CA TYR A 51 -10.016 0.745 0.404 1.00 0.00 C ATOM 750 C TYR A 51 -11.083 0.915 1.483 1.00 0.00 C ATOM 751 O TYR A 51 -12.223 1.261 1.178 1.00 0.00 O ATOM 752 CB TYR A 51 -10.262 -0.536 -0.405 1.00 0.00 C ATOM 753 CG TYR A 51 -9.312 -0.782 -1.557 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.469 0.237 -2.039 1.00 0.00 C ATOM 755 CD2 TYR A 51 -9.280 -2.052 -2.155 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.604 -0.016 -3.112 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.418 -2.312 -3.229 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.576 -1.292 -3.713 1.00 0.00 C ATOM 759 OH TYR A 51 -6.738 -1.537 -4.758 1.00 0.00 O ATOM 0 H TYR A 51 -8.211 -0.191 0.900 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.066 1.595 -0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.208 -1.387 0.274 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.278 -0.505 -0.798 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.489 1.215 -1.581 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.925 -2.835 -1.784 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.958 0.767 -3.480 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.399 -3.291 -3.684 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.845 -2.466 -5.052 1.00 0.00 H new ATOM 769 N ASP A 52 -10.716 0.671 2.747 1.00 0.00 N ATOM 770 CA ASP A 52 -11.617 0.873 3.873 1.00 0.00 C ATOM 771 C ASP A 52 -11.571 2.313 4.385 1.00 0.00 C ATOM 772 O ASP A 52 -12.454 2.733 5.131 1.00 0.00 O ATOM 773 CB ASP A 52 -11.230 -0.111 4.977 1.00 0.00 C ATOM 774 CG ASP A 52 -12.247 -0.135 6.112 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.413 -0.496 5.839 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.844 0.209 7.248 1.00 0.00 O ATOM 0 H ASP A 52 -9.791 0.330 3.010 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.642 0.692 3.550 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.138 -1.111 4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.251 0.158 5.374 1.00 0.00 H new