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 -22:sc= 0.19 USER MOD Set 1.2: A 25 THR OG1 : rot -70:sc= 1.32 USER MOD Set 1.3: A 27 CYS SG : rot -77:sc= 1.23 USER MOD Single : A 12 SER OG : rot 180:sc= -2.15! USER MOD Single : A 15 GLN : amide:sc= -0.748 K(o=-0.75,f=-0.21) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 108:sc= 0.211 USER MOD Single : A 26 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0609) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -61:sc= -0.274 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= -1.1 X(o=-1.1,f=-1.2) USER MOD Single : A 39 ASN : amide:sc= 0.101 K(o=0.1,f=-6.7!) USER MOD Single : A 40 HIS : no HD1:sc=-0.00141 X(o=-0.0014,f=-0.0014) USER MOD Single : A 42 ASN : amide:sc= -0.314 K(o=-0.31,f=-7.2!) 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= 1.14 K(o=1.1,f=-0.00066) USER MOD Single : A 50 TYR OH : rot 165:sc= -0.0579 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.499 -2.054 -4.179 1.00 0.00 N ATOM 110 CA SER A 12 13.975 -2.404 -2.858 1.00 0.00 C ATOM 111 C SER A 12 12.899 -3.164 -2.073 1.00 0.00 C ATOM 112 O SER A 12 11.808 -3.428 -2.580 1.00 0.00 O ATOM 113 CB SER A 12 14.300 -1.076 -2.166 1.00 0.00 C ATOM 114 OG SER A 12 15.541 -1.064 -1.494 1.00 0.00 O ATOM 0 HA SER A 12 14.846 -3.057 -2.912 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.295 -0.280 -2.911 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.510 -0.849 -1.451 1.00 0.00 H new ATOM 0 HG SER A 12 15.680 -0.187 -1.080 1.00 0.00 H new ATOM 120 N PRO A 13 13.202 -3.521 -0.824 1.00 0.00 N ATOM 121 CA PRO A 13 12.377 -4.352 0.041 1.00 0.00 C ATOM 122 C PRO A 13 11.083 -3.659 0.425 1.00 0.00 C ATOM 123 O PRO A 13 10.058 -4.300 0.648 1.00 0.00 O ATOM 124 CB PRO A 13 13.218 -4.547 1.304 1.00 0.00 C ATOM 125 CG PRO A 13 14.637 -4.151 0.904 1.00 0.00 C ATOM 126 CD PRO A 13 14.417 -3.119 -0.173 1.00 0.00 C ATOM 0 HA PRO A 13 12.105 -5.281 -0.459 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.851 -3.926 2.121 1.00 0.00 H new ATOM 0 HB3 PRO A 13 13.179 -5.581 1.647 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.193 -3.741 1.747 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.204 -5.005 0.533 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.327 -2.119 0.250 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.252 -3.094 -0.874 1.00 0.00 H new ATOM 134 N GLU A 14 11.153 -2.335 0.501 1.00 0.00 N ATOM 135 CA GLU A 14 9.991 -1.515 0.783 1.00 0.00 C ATOM 136 C GLU A 14 9.354 -1.081 -0.522 1.00 0.00 C ATOM 137 O GLU A 14 8.139 -0.968 -0.613 1.00 0.00 O ATOM 138 CB GLU A 14 10.424 -0.272 1.551 1.00 0.00 C ATOM 139 CG GLU A 14 11.283 -0.662 2.746 1.00 0.00 C ATOM 140 CD GLU A 14 11.640 0.544 3.614 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.749 1.658 3.058 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.805 0.342 4.838 1.00 0.00 O ATOM 0 H GLU A 14 12.015 -1.806 0.369 1.00 0.00 H new ATOM 0 HA GLU A 14 9.278 -2.090 1.374 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.984 0.393 0.894 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.546 0.279 1.890 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.752 -1.398 3.349 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.198 -1.139 2.394 1.00 0.00 H new ATOM 149 N GLN A 15 10.188 -0.834 -1.533 1.00 0.00 N ATOM 150 CA GLN A 15 9.750 -0.311 -2.811 1.00 0.00 C ATOM 151 C GLN A 15 9.057 -1.385 -3.644 1.00 0.00 C ATOM 152 O GLN A 15 8.485 -1.074 -4.687 1.00 0.00 O ATOM 153 CB GLN A 15 10.964 0.232 -3.562 1.00 0.00 C ATOM 154 CG GLN A 15 11.662 1.399 -2.858 1.00 0.00 C ATOM 155 CD GLN A 15 10.703 2.543 -2.558 1.00 0.00 C ATOM 156 OE1 GLN A 15 10.602 3.510 -3.303 1.00 0.00 O ATOM 157 NE2 GLN A 15 9.988 2.426 -1.444 1.00 0.00 N ATOM 0 H GLN A 15 11.194 -0.995 -1.479 1.00 0.00 H new ATOM 0 HA GLN A 15 9.027 0.486 -2.636 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.682 -0.576 -3.703 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.650 0.556 -4.554 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.107 1.046 -1.928 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.477 1.764 -3.483 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.101 1.605 -0.849 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.326 3.157 -1.183 1.00 0.00 H new ATOM 166 N GLU A 16 9.092 -2.646 -3.206 1.00 0.00 N ATOM 167 CA GLU A 16 8.428 -3.708 -3.949 1.00 0.00 C ATOM 168 C GLU A 16 6.969 -3.782 -3.528 1.00 0.00 C ATOM 169 O GLU A 16 6.155 -4.408 -4.204 1.00 0.00 O ATOM 170 CB GLU A 16 9.151 -5.044 -3.754 1.00 0.00 C ATOM 171 CG GLU A 16 9.094 -5.486 -2.294 1.00 0.00 C ATOM 172 CD GLU A 16 9.647 -6.899 -2.128 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.890 -7.035 -2.077 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.820 -7.834 -2.053 1.00 0.00 O ATOM 0 H GLU A 16 9.566 -2.949 -2.355 1.00 0.00 H new ATOM 0 HA GLU A 16 8.465 -3.484 -5.015 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.694 -5.805 -4.387 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.190 -4.949 -4.069 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.667 -4.793 -1.678 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.064 -5.451 -1.940 1.00 0.00 H new ATOM 181 N ALA A 17 6.647 -3.133 -2.408 1.00 0.00 N ATOM 182 CA ALA A 17 5.273 -2.961 -1.995 1.00 0.00 C ATOM 183 C ALA A 17 4.864 -1.504 -2.161 1.00 0.00 C ATOM 184 O ALA A 17 3.808 -1.238 -2.721 1.00 0.00 O ATOM 185 CB ALA A 17 5.095 -3.454 -0.561 1.00 0.00 C ATOM 0 H ALA A 17 7.331 -2.719 -1.774 1.00 0.00 H new ATOM 0 HA ALA A 17 4.616 -3.559 -2.627 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.057 -3.321 -0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.357 -4.510 -0.504 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.744 -2.883 0.103 1.00 0.00 H new ATOM 191 N ILE A 18 5.682 -0.562 -1.690 1.00 0.00 N ATOM 192 CA ILE A 18 5.361 0.852 -1.765 1.00 0.00 C ATOM 193 C ILE A 18 5.133 1.299 -3.192 1.00 0.00 C ATOM 194 O ILE A 18 4.108 1.905 -3.468 1.00 0.00 O ATOM 195 CB ILE A 18 6.477 1.684 -1.122 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.228 1.638 0.380 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.490 3.136 -1.622 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.389 2.237 1.166 1.00 0.00 C ATOM 0 H ILE A 18 6.580 -0.763 -1.249 1.00 0.00 H new ATOM 0 HA ILE A 18 4.433 1.010 -1.216 1.00 0.00 H new ATOM 0 HB ILE A 18 7.451 1.273 -1.388 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.313 2.182 0.613 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.073 0.605 0.691 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.299 3.681 -1.136 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.642 3.148 -2.701 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.538 3.611 -1.385 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.172 2.185 2.233 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.300 1.677 0.953 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.527 3.278 0.874 1.00 0.00 H new ATOM 210 N GLU A 19 6.053 1.018 -4.112 1.00 0.00 N ATOM 211 CA GLU A 19 5.882 1.544 -5.456 1.00 0.00 C ATOM 212 C GLU A 19 4.739 0.847 -6.177 1.00 0.00 C ATOM 213 O GLU A 19 4.165 1.405 -7.111 1.00 0.00 O ATOM 214 CB GLU A 19 7.191 1.441 -6.227 1.00 0.00 C ATOM 215 CG GLU A 19 8.273 2.150 -5.427 1.00 0.00 C ATOM 216 CD GLU A 19 9.466 2.514 -6.309 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.154 1.581 -6.779 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.681 3.730 -6.516 1.00 0.00 O ATOM 0 H GLU A 19 6.889 0.454 -3.959 1.00 0.00 H new ATOM 0 HA GLU A 19 5.614 2.598 -5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.458 0.396 -6.384 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.088 1.895 -7.212 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.862 3.053 -4.976 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.604 1.508 -4.610 1.00 0.00 H new ATOM 225 N SER A 20 4.403 -0.371 -5.750 1.00 0.00 N ATOM 226 CA SER A 20 3.342 -1.130 -6.392 1.00 0.00 C ATOM 227 C SER A 20 2.017 -0.628 -5.849 1.00 0.00 C ATOM 228 O SER A 20 1.003 -0.576 -6.543 1.00 0.00 O ATOM 229 CB SER A 20 3.519 -2.616 -6.071 1.00 0.00 C ATOM 230 OG SER A 20 2.653 -3.389 -6.875 1.00 0.00 O ATOM 0 H SER A 20 4.850 -0.846 -4.966 1.00 0.00 H new ATOM 0 HA SER A 20 3.372 -1.003 -7.474 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.553 -2.914 -6.245 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.308 -2.797 -5.017 1.00 0.00 H new ATOM 0 HG SER A 20 2.773 -4.339 -6.665 1.00 0.00 H new ATOM 236 N PHE A 21 2.051 -0.254 -4.573 1.00 0.00 N ATOM 237 CA PHE A 21 0.902 0.193 -3.828 1.00 0.00 C ATOM 238 C PHE A 21 0.584 1.634 -4.163 1.00 0.00 C ATOM 239 O PHE A 21 -0.488 1.944 -4.669 1.00 0.00 O ATOM 240 CB PHE A 21 1.243 0.052 -2.352 1.00 0.00 C ATOM 241 CG PHE A 21 0.059 0.209 -1.446 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.383 1.482 -1.069 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.594 -0.937 -0.995 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.477 1.606 -0.200 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.695 -0.816 -0.138 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.129 0.454 0.266 1.00 0.00 C ATOM 0 H PHE A 21 2.909 -0.258 -4.022 1.00 0.00 H new ATOM 0 HA PHE A 21 0.023 -0.402 -4.079 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.692 -0.927 -2.183 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.994 0.797 -2.088 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.115 2.364 -1.445 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.252 -1.914 -1.305 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.816 2.584 0.109 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.209 -1.700 0.211 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.969 0.546 0.939 1.00 0.00 H new ATOM 256 N THR A 22 1.539 2.516 -3.876 1.00 0.00 N ATOM 257 CA THR A 22 1.431 3.940 -4.125 1.00 0.00 C ATOM 258 C THR A 22 1.069 4.258 -5.579 1.00 0.00 C ATOM 259 O THR A 22 0.441 5.284 -5.827 1.00 0.00 O ATOM 260 CB THR A 22 2.777 4.543 -3.724 1.00 0.00 C ATOM 261 OG1 THR A 22 2.626 5.901 -3.392 1.00 0.00 O ATOM 262 CG2 THR A 22 3.801 4.404 -4.850 1.00 0.00 C ATOM 0 H THR A 22 2.428 2.247 -3.454 1.00 0.00 H new ATOM 0 HA THR A 22 0.617 4.371 -3.542 1.00 0.00 H new ATOM 0 HB THR A 22 3.140 3.995 -2.854 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.811 6.251 -3.808 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.749 4.842 -4.536 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.947 3.349 -5.080 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.438 4.922 -5.738 1.00 0.00 H new ATOM 270 N SER A 23 1.444 3.407 -6.545 1.00 0.00 N ATOM 271 CA SER A 23 1.045 3.597 -7.925 1.00 0.00 C ATOM 272 C SER A 23 -0.350 3.039 -8.194 1.00 0.00 C ATOM 273 O SER A 23 -1.049 3.530 -9.077 1.00 0.00 O ATOM 274 CB SER A 23 2.060 2.871 -8.789 1.00 0.00 C ATOM 275 OG SER A 23 3.263 3.613 -8.855 1.00 0.00 O ATOM 0 H SER A 23 2.024 2.583 -6.384 1.00 0.00 H new ATOM 0 HA SER A 23 1.012 4.663 -8.151 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.257 1.881 -8.378 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.658 2.726 -9.792 1.00 0.00 H new ATOM 0 HG SER A 23 3.954 3.165 -8.323 1.00 0.00 H new ATOM 281 N LEU A 24 -0.764 2.020 -7.438 1.00 0.00 N ATOM 282 CA LEU A 24 -2.085 1.416 -7.571 1.00 0.00 C ATOM 283 C LEU A 24 -3.145 2.186 -6.776 1.00 0.00 C ATOM 284 O LEU A 24 -4.338 2.010 -7.016 1.00 0.00 O ATOM 285 CB LEU A 24 -1.974 -0.039 -7.103 1.00 0.00 C ATOM 286 CG LEU A 24 -3.277 -0.835 -7.192 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.813 -0.883 -8.622 1.00 0.00 C ATOM 288 CD2 LEU A 24 -2.996 -2.259 -6.719 1.00 0.00 C ATOM 0 H LEU A 24 -0.187 1.591 -6.714 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.410 1.453 -8.611 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.214 -0.543 -7.700 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.626 -0.050 -6.070 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.028 -0.349 -6.570 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.739 -1.457 -8.644 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.006 0.131 -8.972 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.077 -1.357 -9.271 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.912 -2.848 -6.773 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.236 -2.711 -7.356 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.639 -2.237 -5.689 1.00 0.00 H new ATOM 300 N THR A 25 -2.721 3.036 -5.836 1.00 0.00 N ATOM 301 CA THR A 25 -3.632 3.816 -5.004 1.00 0.00 C ATOM 302 C THR A 25 -3.438 5.306 -5.203 1.00 0.00 C ATOM 303 O THR A 25 -4.159 6.105 -4.605 1.00 0.00 O ATOM 304 CB THR A 25 -3.451 3.465 -3.526 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.190 3.922 -3.092 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.513 1.959 -3.302 1.00 0.00 C ATOM 0 H THR A 25 -1.735 3.200 -5.633 1.00 0.00 H new ATOM 0 HA THR A 25 -4.646 3.561 -5.312 1.00 0.00 H new ATOM 0 HB THR A 25 -4.256 3.941 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.486 3.384 -3.509 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.381 1.743 -2.242 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.481 1.582 -3.631 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.721 1.473 -3.872 1.00 0.00 H new ATOM 314 N LYS A 26 -2.470 5.682 -6.045 1.00 0.00 N ATOM 315 CA LYS A 26 -2.318 7.052 -6.501 1.00 0.00 C ATOM 316 C LYS A 26 -2.003 8.018 -5.355 1.00 0.00 C ATOM 317 O LYS A 26 -2.033 9.233 -5.545 1.00 0.00 O ATOM 318 CB LYS A 26 -3.588 7.436 -7.279 1.00 0.00 C ATOM 319 CG LYS A 26 -4.101 6.277 -8.154 1.00 0.00 C ATOM 320 CD LYS A 26 -3.188 6.033 -9.356 1.00 0.00 C ATOM 321 CE LYS A 26 -3.641 4.785 -10.117 1.00 0.00 C ATOM 322 NZ LYS A 26 -4.952 4.990 -10.763 1.00 0.00 N ATOM 0 H LYS A 26 -1.774 5.040 -6.425 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.456 7.127 -7.163 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.367 7.733 -6.577 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.380 8.301 -7.909 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.165 5.369 -7.555 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.109 6.501 -8.502 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.207 6.899 -10.018 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.158 5.910 -9.021 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.898 4.529 -10.873 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.701 3.941 -9.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.166 4.180 -11.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.689 5.075 -10.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.926 5.860 -11.333 1.00 0.00 H new ATOM 336 N CYS A 27 -1.700 7.479 -4.167 1.00 0.00 N ATOM 337 CA CYS A 27 -1.362 8.281 -3.000 1.00 0.00 C ATOM 338 C CYS A 27 0.142 8.555 -2.948 1.00 0.00 C ATOM 339 O CYS A 27 0.876 8.202 -3.869 1.00 0.00 O ATOM 340 CB CYS A 27 -1.844 7.569 -1.733 1.00 0.00 C ATOM 341 SG CYS A 27 -0.849 6.090 -1.418 1.00 0.00 S ATOM 0 H CYS A 27 -1.684 6.474 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.865 9.246 -3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.779 8.246 -0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.893 7.292 -1.841 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.215 5.141 -2.227 1.00 0.00 H new ATOM 347 N ASP A 28 0.602 9.187 -1.865 1.00 0.00 N ATOM 348 CA ASP A 28 2.013 9.473 -1.675 1.00 0.00 C ATOM 349 C ASP A 28 2.753 8.242 -1.147 1.00 0.00 C ATOM 350 O ASP A 28 2.160 7.420 -0.445 1.00 0.00 O ATOM 351 CB ASP A 28 2.166 10.641 -0.703 1.00 0.00 C ATOM 352 CG ASP A 28 1.710 11.956 -1.329 1.00 0.00 C ATOM 353 OD1 ASP A 28 2.496 12.523 -2.120 1.00 0.00 O ATOM 354 OD2 ASP A 28 0.579 12.383 -1.012 1.00 0.00 O ATOM 0 H ASP A 28 0.005 9.510 -1.104 1.00 0.00 H new ATOM 0 HA ASP A 28 2.451 9.740 -2.636 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.584 10.445 0.197 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.208 10.726 -0.396 1.00 0.00 H new ATOM 359 N PRO A 29 4.048 8.095 -1.467 1.00 0.00 N ATOM 360 CA PRO A 29 4.862 6.976 -1.016 1.00 0.00 C ATOM 361 C PRO A 29 4.905 6.850 0.505 1.00 0.00 C ATOM 362 O PRO A 29 5.175 5.770 1.024 1.00 0.00 O ATOM 363 CB PRO A 29 6.264 7.251 -1.571 1.00 0.00 C ATOM 364 CG PRO A 29 6.004 8.145 -2.781 1.00 0.00 C ATOM 365 CD PRO A 29 4.815 8.979 -2.321 1.00 0.00 C ATOM 0 HA PRO A 29 4.444 6.033 -1.369 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.896 7.747 -0.835 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.770 6.329 -1.856 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.867 8.766 -3.021 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.772 7.564 -3.673 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.141 9.867 -1.779 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.222 9.323 -3.168 1.00 0.00 H new ATOM 373 N LYS A 30 4.637 7.942 1.231 1.00 0.00 N ATOM 374 CA LYS A 30 4.635 7.935 2.687 1.00 0.00 C ATOM 375 C LYS A 30 3.281 7.519 3.257 1.00 0.00 C ATOM 376 O LYS A 30 3.175 7.287 4.459 1.00 0.00 O ATOM 377 CB LYS A 30 5.048 9.321 3.180 1.00 0.00 C ATOM 378 CG LYS A 30 3.997 10.375 2.815 1.00 0.00 C ATOM 379 CD LYS A 30 4.505 11.783 3.125 1.00 0.00 C ATOM 380 CE LYS A 30 4.892 11.893 4.597 1.00 0.00 C ATOM 381 NZ LYS A 30 5.353 13.252 4.930 1.00 0.00 N ATOM 0 H LYS A 30 4.417 8.850 0.821 1.00 0.00 H new ATOM 0 HA LYS A 30 5.350 7.192 3.040 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.185 9.299 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.008 9.594 2.742 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.751 10.298 1.756 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.078 10.185 3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.366 12.013 2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.733 12.516 2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.036 11.634 5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.680 11.174 4.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.609 13.295 5.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.184 13.488 4.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.592 13.934 4.737 1.00 0.00 H new ATOM 395 N VAL A 31 2.248 7.423 2.415 1.00 0.00 N ATOM 396 CA VAL A 31 0.936 6.966 2.854 1.00 0.00 C ATOM 397 C VAL A 31 0.795 5.486 2.519 1.00 0.00 C ATOM 398 O VAL A 31 0.197 4.732 3.284 1.00 0.00 O ATOM 399 CB VAL A 31 -0.167 7.800 2.197 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.542 7.397 2.735 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.056 9.282 2.502 1.00 0.00 C ATOM 0 H VAL A 31 2.300 7.658 1.424 1.00 0.00 H new ATOM 0 HA VAL A 31 0.837 7.094 3.932 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.132 7.623 1.122 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.312 8.002 2.255 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.722 6.344 2.521 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.573 7.559 3.813 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.731 9.872 2.033 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.033 9.439 3.580 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.025 9.592 2.110 1.00 0.00 H new ATOM 411 N SER A 32 1.351 5.062 1.378 1.00 0.00 N ATOM 412 CA SER A 32 1.385 3.653 1.018 1.00 0.00 C ATOM 413 C SER A 32 2.040 2.858 2.143 1.00 0.00 C ATOM 414 O SER A 32 1.658 1.736 2.463 1.00 0.00 O ATOM 415 CB SER A 32 2.219 3.516 -0.253 1.00 0.00 C ATOM 416 OG SER A 32 3.592 3.646 0.020 1.00 0.00 O ATOM 0 H SER A 32 1.782 5.681 0.692 1.00 0.00 H new ATOM 0 HA SER A 32 0.376 3.274 0.857 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.028 2.547 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.916 4.276 -0.973 1.00 0.00 H new ATOM 0 HG SER A 32 3.769 4.535 0.393 1.00 0.00 H new ATOM 422 N ARG A 33 3.049 3.498 2.732 1.00 0.00 N ATOM 423 CA ARG A 33 3.896 3.025 3.802 1.00 0.00 C ATOM 424 C ARG A 33 3.111 2.885 5.094 1.00 0.00 C ATOM 425 O ARG A 33 3.111 1.817 5.694 1.00 0.00 O ATOM 426 CB ARG A 33 4.995 4.083 3.854 1.00 0.00 C ATOM 427 CG ARG A 33 6.075 3.766 4.880 1.00 0.00 C ATOM 428 CD ARG A 33 7.297 4.653 4.644 1.00 0.00 C ATOM 429 NE ARG A 33 8.419 4.238 5.495 1.00 0.00 N ATOM 430 CZ ARG A 33 9.504 3.595 5.050 1.00 0.00 C ATOM 431 NH1 ARG A 33 9.660 3.324 3.756 1.00 0.00 N ATOM 432 NH2 ARG A 33 10.449 3.212 5.902 1.00 0.00 N ATOM 0 H ARG A 33 3.309 4.440 2.441 1.00 0.00 H new ATOM 0 HA ARG A 33 4.308 2.028 3.647 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.452 4.173 2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.550 5.050 4.089 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.689 3.925 5.887 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.358 2.716 4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.592 4.601 3.596 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.043 5.692 4.852 1.00 0.00 H new ATOM 0 HE ARG A 33 8.368 4.454 6.491 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.945 3.608 3.086 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.494 2.833 3.435 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.348 3.408 6.898 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.276 2.722 5.560 1.00 0.00 H new ATOM 446 N LYS A 34 2.435 3.942 5.532 1.00 0.00 N ATOM 447 CA LYS A 34 1.687 3.892 6.778 1.00 0.00 C ATOM 448 C LYS A 34 0.482 2.950 6.713 1.00 0.00 C ATOM 449 O LYS A 34 -0.118 2.677 7.748 1.00 0.00 O ATOM 450 CB LYS A 34 1.225 5.299 7.155 1.00 0.00 C ATOM 451 CG LYS A 34 2.419 6.188 7.502 1.00 0.00 C ATOM 452 CD LYS A 34 1.956 7.585 7.926 1.00 0.00 C ATOM 453 CE LYS A 34 1.166 8.278 6.817 1.00 0.00 C ATOM 454 NZ LYS A 34 0.729 9.622 7.240 1.00 0.00 N ATOM 0 H LYS A 34 2.391 4.837 5.045 1.00 0.00 H new ATOM 0 HA LYS A 34 2.358 3.495 7.540 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.668 5.738 6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.545 5.248 8.005 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.995 5.732 8.307 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.082 6.266 6.640 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.337 7.508 8.820 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.823 8.191 8.189 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.782 8.357 5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.297 7.675 6.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.195 10.072 6.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.122 9.541 8.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.562 10.202 7.468 1.00 0.00 H new ATOM 468 N TYR A 35 0.121 2.452 5.526 1.00 0.00 N ATOM 469 CA TYR A 35 -0.944 1.460 5.385 1.00 0.00 C ATOM 470 C TYR A 35 -0.355 0.083 5.106 1.00 0.00 C ATOM 471 O TYR A 35 -1.079 -0.910 5.131 1.00 0.00 O ATOM 472 CB TYR A 35 -1.909 1.865 4.266 1.00 0.00 C ATOM 473 CG TYR A 35 -2.963 2.877 4.658 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.633 4.229 4.815 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.285 2.450 4.845 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.630 5.164 5.133 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.289 3.376 5.166 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.962 4.742 5.309 1.00 0.00 C ATOM 479 OH TYR A 35 -5.929 5.653 5.615 1.00 0.00 O ATOM 0 H TYR A 35 0.556 2.724 4.644 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.500 1.415 6.321 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.329 2.271 3.437 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.408 0.969 3.897 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.610 4.552 4.691 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.532 1.404 4.742 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.376 6.208 5.243 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.308 3.045 5.303 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.792 5.197 5.701 1.00 0.00 H new ATOM 489 N LEU A 36 0.953 0.018 4.846 1.00 0.00 N ATOM 490 CA LEU A 36 1.651 -1.252 4.745 1.00 0.00 C ATOM 491 C LEU A 36 2.093 -1.680 6.145 1.00 0.00 C ATOM 492 O LEU A 36 2.034 -2.859 6.486 1.00 0.00 O ATOM 493 CB LEU A 36 2.836 -1.085 3.789 1.00 0.00 C ATOM 494 CG LEU A 36 2.410 -1.234 2.324 1.00 0.00 C ATOM 495 CD1 LEU A 36 3.527 -0.731 1.413 1.00 0.00 C ATOM 496 CD2 LEU A 36 2.142 -2.698 1.978 1.00 0.00 C ATOM 0 H LEU A 36 1.545 0.836 4.702 1.00 0.00 H new ATOM 0 HA LEU A 36 1.005 -2.033 4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.288 -0.105 3.938 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.599 -1.827 4.023 1.00 0.00 H new ATOM 0 HG LEU A 36 1.499 -0.654 2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.223 -0.837 0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.726 0.319 1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.430 -1.315 1.589 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.841 -2.776 0.933 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.048 -3.282 2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.345 -3.082 2.614 1.00 0.00 H new ATOM 508 N GLN A 37 2.534 -0.725 6.967 1.00 0.00 N ATOM 509 CA GLN A 37 2.991 -0.986 8.324 1.00 0.00 C ATOM 510 C GLN A 37 1.881 -1.528 9.229 1.00 0.00 C ATOM 511 O GLN A 37 2.166 -2.069 10.294 1.00 0.00 O ATOM 512 CB GLN A 37 3.546 0.304 8.897 1.00 0.00 C ATOM 513 CG GLN A 37 4.774 0.664 8.073 1.00 0.00 C ATOM 514 CD GLN A 37 5.440 1.918 8.598 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.225 2.338 9.732 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.263 2.529 7.765 1.00 0.00 N ATOM 0 H GLN A 37 2.582 0.259 6.702 1.00 0.00 H new ATOM 0 HA GLN A 37 3.759 -1.758 8.282 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.802 1.099 8.848 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.809 0.178 9.947 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.484 -0.163 8.093 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.486 0.811 7.032 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.417 2.150 6.830 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.745 3.379 8.056 1.00 0.00 H new ATOM 525 N ARG A 38 0.618 -1.383 8.810 1.00 0.00 N ATOM 526 CA ARG A 38 -0.535 -1.828 9.588 1.00 0.00 C ATOM 527 C ARG A 38 -0.740 -3.333 9.476 1.00 0.00 C ATOM 528 O ARG A 38 -1.464 -3.921 10.277 1.00 0.00 O ATOM 529 CB ARG A 38 -1.786 -1.109 9.078 1.00 0.00 C ATOM 530 CG ARG A 38 -1.719 0.376 9.427 1.00 0.00 C ATOM 531 CD ARG A 38 -2.920 1.149 8.881 1.00 0.00 C ATOM 532 NE ARG A 38 -4.194 0.482 9.176 1.00 0.00 N ATOM 533 CZ ARG A 38 -4.766 0.382 10.376 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.204 0.919 11.456 1.00 0.00 N ATOM 535 NH2 ARG A 38 -5.922 -0.265 10.492 1.00 0.00 N ATOM 0 H ARG A 38 0.371 -0.952 7.919 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.354 -1.590 10.636 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.871 -1.233 7.998 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.677 -1.555 9.521 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.675 0.492 10.510 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.800 0.802 9.024 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.929 2.151 9.310 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.815 1.265 7.802 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.687 0.056 8.391 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.319 1.419 11.375 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.659 0.831 12.365 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.360 -0.678 9.669 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.370 -0.349 11.404 1.00 0.00 H new ATOM 549 N ASN A 39 -0.101 -3.954 8.483 1.00 0.00 N ATOM 550 CA ASN A 39 -0.304 -5.363 8.175 1.00 0.00 C ATOM 551 C ASN A 39 0.994 -6.040 7.726 1.00 0.00 C ATOM 552 O ASN A 39 0.972 -6.904 6.851 1.00 0.00 O ATOM 553 CB ASN A 39 -1.399 -5.467 7.112 1.00 0.00 C ATOM 554 CG ASN A 39 -1.142 -4.467 6.006 1.00 0.00 C ATOM 555 OD1 ASN A 39 -0.347 -4.721 5.108 1.00 0.00 O ATOM 556 ND2 ASN A 39 -1.813 -3.321 6.078 1.00 0.00 N ATOM 0 H ASN A 39 0.571 -3.490 7.872 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.618 -5.893 9.074 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -1.425 -6.477 6.702 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -2.374 -5.281 7.563 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.677 -2.605 5.365 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.464 -3.158 6.846 1.00 0.00 H new ATOM 563 N HIS A 40 2.126 -5.651 8.325 1.00 0.00 N ATOM 564 CA HIS A 40 3.422 -6.264 8.044 1.00 0.00 C ATOM 565 C HIS A 40 3.802 -6.181 6.563 1.00 0.00 C ATOM 566 O HIS A 40 4.453 -7.083 6.035 1.00 0.00 O ATOM 567 CB HIS A 40 3.440 -7.707 8.543 1.00 0.00 C ATOM 568 CG HIS A 40 2.769 -7.905 9.874 1.00 0.00 C ATOM 569 ND1 HIS A 40 3.071 -7.225 11.058 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.758 -8.793 10.105 1.00 0.00 C ATOM 571 CE1 HIS A 40 2.224 -7.726 11.974 1.00 0.00 C ATOM 572 NE2 HIS A 40 1.425 -8.663 11.432 1.00 0.00 N ATOM 0 H HIS A 40 2.165 -4.903 9.017 1.00 0.00 H new ATOM 0 HA HIS A 40 4.179 -5.695 8.585 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.951 -8.342 7.804 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.475 -8.042 8.616 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.309 -9.464 9.388 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.190 -7.417 13.008 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.698 -9.186 11.921 1.00 0.00 H new ATOM 580 N TRP A 41 3.392 -5.099 5.899 1.00 0.00 N ATOM 581 CA TRP A 41 3.671 -4.844 4.494 1.00 0.00 C ATOM 582 C TRP A 41 3.096 -5.925 3.584 1.00 0.00 C ATOM 583 O TRP A 41 3.728 -6.329 2.608 1.00 0.00 O ATOM 584 CB TRP A 41 5.159 -4.581 4.271 1.00 0.00 C ATOM 585 CG TRP A 41 5.713 -3.387 4.969 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.621 -3.114 6.290 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.456 -2.275 4.387 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.285 -1.942 6.562 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.803 -1.365 5.424 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.846 -1.933 3.080 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.519 -0.187 5.181 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.525 -0.743 2.824 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.896 0.114 3.868 1.00 0.00 C ATOM 0 H TRP A 41 2.843 -4.360 6.339 1.00 0.00 H new ATOM 0 HA TRP A 41 3.150 -3.930 4.207 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.717 -5.460 4.594 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.333 -4.468 3.201 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.106 -3.723 7.018 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.383 -1.546 7.497 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.616 -2.601 2.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.776 0.478 5.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.769 -0.478 1.806 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.471 1.004 3.660 1.00 0.00 H new ATOM 604 N ASN A 42 1.887 -6.393 3.906 1.00 0.00 N ATOM 605 CA ASN A 42 1.173 -7.337 3.073 1.00 0.00 C ATOM 606 C ASN A 42 0.348 -6.520 2.097 1.00 0.00 C ATOM 607 O ASN A 42 -0.607 -5.860 2.500 1.00 0.00 O ATOM 608 CB ASN A 42 0.272 -8.203 3.942 1.00 0.00 C ATOM 609 CG ASN A 42 -0.330 -9.337 3.128 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.111 -9.096 2.211 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.028 -10.576 3.448 1.00 0.00 N ATOM 0 H ASN A 42 1.385 -6.123 4.752 1.00 0.00 H new ATOM 0 HA ASN A 42 1.856 -7.998 2.539 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.845 -8.611 4.775 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.524 -7.594 4.370 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.349 -11.367 2.925 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.679 -10.736 4.216 1.00 0.00 H new ATOM 618 N ILE A 43 0.697 -6.549 0.812 1.00 0.00 N ATOM 619 CA ILE A 43 0.090 -5.614 -0.112 1.00 0.00 C ATOM 620 C ILE A 43 -1.399 -5.905 -0.325 1.00 0.00 C ATOM 621 O ILE A 43 -2.124 -5.047 -0.820 1.00 0.00 O ATOM 622 CB ILE A 43 0.884 -5.611 -1.422 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.760 -4.235 -2.079 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.389 -6.720 -2.350 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.592 -4.130 -3.356 1.00 0.00 C ATOM 0 H ILE A 43 1.376 -7.191 0.403 1.00 0.00 H new ATOM 0 HA ILE A 43 0.131 -4.612 0.316 1.00 0.00 H new ATOM 0 HB ILE A 43 1.936 -5.807 -1.215 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.287 -4.038 -2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.080 -3.467 -1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.964 -6.703 -3.276 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.515 -7.686 -1.862 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.666 -6.562 -2.575 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.473 -3.136 -3.787 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.643 -4.300 -3.121 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.255 -4.879 -4.072 1.00 0.00 H new ATOM 637 N ASN A 44 -1.874 -7.101 0.043 1.00 0.00 N ATOM 638 CA ASN A 44 -3.266 -7.469 -0.184 1.00 0.00 C ATOM 639 C ASN A 44 -4.096 -6.971 0.985 1.00 0.00 C ATOM 640 O ASN A 44 -5.192 -6.438 0.813 1.00 0.00 O ATOM 641 CB ASN A 44 -3.371 -8.989 -0.318 1.00 0.00 C ATOM 642 CG ASN A 44 -4.822 -9.430 -0.366 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.311 -10.084 0.550 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.524 -9.074 -1.435 1.00 0.00 N ATOM 0 H ASN A 44 -1.314 -7.823 0.496 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.638 -7.016 -1.103 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.858 -9.314 -1.223 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.869 -9.468 0.523 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.504 -9.344 -1.515 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.083 -8.530 -2.177 1.00 0.00 H new ATOM 651 N TYR A 45 -3.552 -7.151 2.184 1.00 0.00 N ATOM 652 CA TYR A 45 -4.170 -6.695 3.413 1.00 0.00 C ATOM 653 C TYR A 45 -4.176 -5.171 3.454 1.00 0.00 C ATOM 654 O TYR A 45 -5.160 -4.554 3.863 1.00 0.00 O ATOM 655 CB TYR A 45 -3.333 -7.217 4.576 1.00 0.00 C ATOM 656 CG TYR A 45 -3.191 -8.721 4.722 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.882 -9.604 3.878 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.344 -9.230 5.720 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.703 -10.988 4.013 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.165 -10.612 5.864 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.846 -11.500 5.009 1.00 0.00 C ATOM 662 OH TYR A 45 -2.677 -12.846 5.135 1.00 0.00 O ATOM 0 H TYR A 45 -2.659 -7.624 2.326 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.196 -7.057 3.475 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.333 -6.793 4.487 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.763 -6.829 5.500 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.552 -9.217 3.124 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.827 -8.551 6.381 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.224 -11.665 3.352 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.506 -10.996 6.629 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.054 -13.030 5.868 1.00 0.00 H new ATOM 672 N ALA A 46 -3.066 -4.575 3.024 1.00 0.00 N ATOM 673 CA ALA A 46 -2.887 -3.137 2.986 1.00 0.00 C ATOM 674 C ALA A 46 -3.843 -2.477 1.996 1.00 0.00 C ATOM 675 O ALA A 46 -4.277 -1.350 2.224 1.00 0.00 O ATOM 676 CB ALA A 46 -1.437 -2.863 2.598 1.00 0.00 C ATOM 0 H ALA A 46 -2.255 -5.093 2.687 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.111 -2.713 3.965 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.268 -1.787 2.560 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.772 -3.309 3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.234 -3.297 1.619 1.00 0.00 H new ATOM 682 N LEU A 47 -4.177 -3.165 0.897 1.00 0.00 N ATOM 683 CA LEU A 47 -5.084 -2.588 -0.085 1.00 0.00 C ATOM 684 C LEU A 47 -6.511 -2.602 0.447 1.00 0.00 C ATOM 685 O LEU A 47 -7.280 -1.694 0.144 1.00 0.00 O ATOM 686 CB LEU A 47 -4.987 -3.350 -1.411 1.00 0.00 C ATOM 687 CG LEU A 47 -3.769 -2.924 -2.236 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.606 -3.879 -3.416 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.938 -1.507 -2.783 1.00 0.00 C ATOM 0 H LEU A 47 -3.838 -4.101 0.674 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.796 -1.552 -0.267 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.931 -4.420 -1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.894 -3.182 -1.992 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.893 -2.950 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.740 -3.582 -4.008 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.461 -4.894 -3.045 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.500 -3.844 -4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.057 -1.234 -3.364 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.821 -1.466 -3.421 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.057 -0.809 -1.954 1.00 0.00 H new ATOM 701 N ASN A 48 -6.875 -3.615 1.237 1.00 0.00 N ATOM 702 CA ASN A 48 -8.210 -3.670 1.807 1.00 0.00 C ATOM 703 C ASN A 48 -8.342 -2.645 2.932 1.00 0.00 C ATOM 704 O ASN A 48 -9.399 -2.039 3.089 1.00 0.00 O ATOM 705 CB ASN A 48 -8.504 -5.087 2.308 1.00 0.00 C ATOM 706 CG ASN A 48 -8.919 -6.008 1.167 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.105 -6.186 0.917 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.958 -6.598 0.467 1.00 0.00 N ATOM 0 H ASN A 48 -6.269 -4.395 1.490 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.943 -3.422 1.039 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.619 -5.491 2.800 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.296 -5.053 3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.198 -7.221 -0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.980 -6.429 0.701 1.00 0.00 H new ATOM 715 N ASP A 49 -7.282 -2.438 3.717 1.00 0.00 N ATOM 716 CA ASP A 49 -7.333 -1.476 4.806 1.00 0.00 C ATOM 717 C ASP A 49 -7.421 -0.060 4.239 1.00 0.00 C ATOM 718 O ASP A 49 -8.201 0.753 4.725 1.00 0.00 O ATOM 719 CB ASP A 49 -6.103 -1.667 5.689 1.00 0.00 C ATOM 720 CG ASP A 49 -6.150 -0.755 6.908 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.740 -1.169 7.929 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.592 0.359 6.817 1.00 0.00 O ATOM 0 H ASP A 49 -6.389 -2.921 3.616 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.220 -1.635 5.419 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.042 -2.706 6.012 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.202 -1.459 5.111 1.00 0.00 H new ATOM 727 N TYR A 50 -6.631 0.248 3.208 1.00 0.00 N ATOM 728 CA TYR A 50 -6.683 1.542 2.551 1.00 0.00 C ATOM 729 C TYR A 50 -8.031 1.768 1.883 1.00 0.00 C ATOM 730 O TYR A 50 -8.574 2.868 1.958 1.00 0.00 O ATOM 731 CB TYR A 50 -5.534 1.615 1.556 1.00 0.00 C ATOM 732 CG TYR A 50 -5.405 2.958 0.882 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.208 3.246 -0.228 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.495 3.914 1.361 1.00 0.00 C ATOM 735 CE1 TYR A 50 -6.131 4.498 -0.848 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.402 5.170 0.736 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.226 5.467 -0.369 1.00 0.00 C ATOM 738 OH TYR A 50 -5.150 6.684 -0.973 1.00 0.00 O ATOM 0 H TYR A 50 -5.943 -0.393 2.812 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.574 2.339 3.286 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.602 1.386 2.072 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.674 0.847 0.795 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.890 2.499 -0.607 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.867 3.685 2.209 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.765 4.722 -1.693 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.701 5.906 1.101 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.668 7.308 -0.391 1.00 0.00 H new ATOM 748 N TYR A 51 -8.580 0.739 1.234 1.00 0.00 N ATOM 749 CA TYR A 51 -9.901 0.820 0.630 1.00 0.00 C ATOM 750 C TYR A 51 -10.992 0.832 1.698 1.00 0.00 C ATOM 751 O TYR A 51 -12.169 0.973 1.373 1.00 0.00 O ATOM 752 CB TYR A 51 -10.104 -0.323 -0.369 1.00 0.00 C ATOM 753 CG TYR A 51 -9.197 -0.297 -1.583 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.542 0.882 -1.976 1.00 0.00 C ATOM 755 CD2 TYR A 51 -9.018 -1.473 -2.329 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.710 0.888 -3.107 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.192 -1.476 -3.462 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.533 -0.295 -3.856 1.00 0.00 C ATOM 759 OH TYR A 51 -6.730 -0.294 -4.956 1.00 0.00 O ATOM 0 H TYR A 51 -8.122 -0.165 1.116 1.00 0.00 H new ATOM 0 HA TYR A 51 -9.973 1.760 0.083 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.957 -1.269 0.153 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.139 -0.305 -0.710 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.679 1.789 -1.405 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.520 -2.381 -2.028 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.206 1.796 -3.403 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.061 -2.384 -4.033 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.718 -1.190 -5.353 1.00 0.00 H new ATOM 769 N ASP A 52 -10.613 0.686 2.972 1.00 0.00 N ATOM 770 CA ASP A 52 -11.552 0.819 4.079 1.00 0.00 C ATOM 771 C ASP A 52 -11.502 2.225 4.687 1.00 0.00 C ATOM 772 O ASP A 52 -12.303 2.547 5.563 1.00 0.00 O ATOM 773 CB ASP A 52 -11.248 -0.246 5.131 1.00 0.00 C ATOM 774 CG ASP A 52 -12.357 -0.344 6.174 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.510 -0.621 5.768 1.00 0.00 O ATOM 776 OD2 ASP A 52 -12.049 -0.140 7.371 1.00 0.00 O ATOM 0 H ASP A 52 -9.657 0.475 3.258 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.564 0.670 3.702 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.121 -1.213 4.644 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.305 -0.011 5.624 1.00 0.00 H new