USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 315 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 7 ASN : amide:sc= -2.12! X(o=-1.4!,f=-1.6) USER MOD Set 1.2: A 42 ASN : amide:sc= 0.73 K(o=-1.4,f=-3.9) USER MOD Single : A 9 TYR OH : rot 36:sc= 2.07 USER MOD Single : A 20 TYR OH : rot 30:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.39! C(o=-2.4!,f=-4.8!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.12 USER MOD Single : A 24 ASN : amide:sc= -0.0605 K(o=-0.06,f=-2.9!) USER MOD Single : A 26 CYS SG : rot 48:sc= -1.66! USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 0.781 (180deg=0.693) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.0191 F(o=-0.76,f=-0.019) USER MOD Single : A 29 GLN : amide:sc= -17.1! C(o=-17!,f=-22!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 144:sc= -0.48 (180deg=-2.2!) USER MOD Single : A 40 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0128) USER MOD Single : A 43 SER OG : rot 58:sc= 0.897 USER MOD Single : A 44 TYR OH : rot 158:sc= -1.65! USER MOD Single : A 46 GLN : amide:sc= -0.0433 X(o=-0.043,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -8.339 12.146 0.776 1.00 0.00 N ATOM 2 CA GLY A 6 -7.502 10.916 0.698 1.00 0.00 C ATOM 3 C GLY A 6 -8.259 9.738 1.306 1.00 0.00 C ATOM 4 O GLY A 6 -9.416 9.850 1.661 1.00 0.00 O ATOM 0 HA2 GLY A 6 -7.250 10.701 -0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.562 11.070 1.229 1.00 0.00 H new ATOM 8 N ASN A 7 -7.623 8.602 1.432 1.00 0.00 N ATOM 9 CA ASN A 7 -8.330 7.436 2.017 1.00 0.00 C ATOM 10 C ASN A 7 -7.339 6.457 2.626 1.00 0.00 C ATOM 11 O ASN A 7 -6.158 6.700 2.679 1.00 0.00 O ATOM 12 CB ASN A 7 -9.101 6.698 0.936 1.00 0.00 C ATOM 13 CG ASN A 7 -10.570 7.114 0.967 1.00 0.00 C ATOM 14 OD1 ASN A 7 -11.417 6.366 1.415 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.914 8.287 0.507 1.00 0.00 N ATOM 0 H ASN A 7 -6.655 8.437 1.157 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.006 7.811 2.785 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.673 6.917 -0.042 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.016 5.622 1.087 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.892 8.575 0.524 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.204 8.916 0.131 1.00 0.00 H new ATOM 22 N PHE A 8 -7.823 5.328 3.056 1.00 0.00 N ATOM 23 CA PHE A 8 -6.920 4.302 3.644 1.00 0.00 C ATOM 24 C PHE A 8 -6.645 3.246 2.581 1.00 0.00 C ATOM 25 O PHE A 8 -7.456 3.026 1.702 1.00 0.00 O ATOM 26 CB PHE A 8 -7.588 3.656 4.860 1.00 0.00 C ATOM 27 CG PHE A 8 -7.649 4.658 5.986 1.00 0.00 C ATOM 28 CD1 PHE A 8 -8.624 5.662 5.980 1.00 0.00 C ATOM 29 CD2 PHE A 8 -6.727 4.585 7.037 1.00 0.00 C ATOM 30 CE1 PHE A 8 -8.678 6.592 7.025 1.00 0.00 C ATOM 31 CE2 PHE A 8 -6.780 5.515 8.082 1.00 0.00 C ATOM 32 CZ PHE A 8 -7.756 6.519 8.076 1.00 0.00 C ATOM 0 H PHE A 8 -8.809 5.070 3.026 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.986 4.763 3.967 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.592 3.320 4.602 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.027 2.775 5.172 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -9.335 5.719 5.169 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.974 3.811 7.042 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.431 7.366 7.020 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.068 5.458 8.892 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.798 7.237 8.882 1.00 0.00 H new ATOM 42 N TYR A 9 -5.512 2.601 2.616 1.00 0.00 N ATOM 43 CA TYR A 9 -5.248 1.595 1.551 1.00 0.00 C ATOM 44 C TYR A 9 -4.506 0.369 2.063 1.00 0.00 C ATOM 45 O TYR A 9 -3.316 0.414 2.276 1.00 0.00 O ATOM 46 CB TYR A 9 -4.398 2.228 0.454 1.00 0.00 C ATOM 47 CG TYR A 9 -5.072 1.993 -0.859 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.185 0.692 -1.330 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.585 3.061 -1.604 1.00 0.00 C ATOM 50 CE1 TYR A 9 -5.806 0.447 -2.547 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.210 2.814 -2.830 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.321 1.504 -3.303 1.00 0.00 C ATOM 53 OH TYR A 9 -6.936 1.255 -4.512 1.00 0.00 O ATOM 0 H TYR A 9 -4.778 2.721 3.314 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.221 1.275 1.178 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.281 3.297 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.398 1.794 0.450 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.790 -0.129 -0.750 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.498 4.072 -1.233 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.892 -0.566 -2.912 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.606 3.634 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.434 0.413 -4.458 1.00 0.00 H new ATOM 63 N ALA A 10 -5.168 -0.755 2.169 1.00 0.00 N ATOM 64 CA ALA A 10 -4.436 -1.981 2.576 1.00 0.00 C ATOM 65 C ALA A 10 -3.715 -2.433 1.321 1.00 0.00 C ATOM 66 O ALA A 10 -4.330 -2.745 0.326 1.00 0.00 O ATOM 67 CB ALA A 10 -5.410 -3.069 3.026 1.00 0.00 C ATOM 0 H ALA A 10 -6.166 -0.872 1.994 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.760 -1.791 3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.852 -3.958 3.320 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.991 -2.709 3.875 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.083 -3.317 2.205 1.00 0.00 H new ATOM 73 N VAL A 11 -2.422 -2.382 1.315 1.00 0.00 N ATOM 74 CA VAL A 11 -1.704 -2.713 0.061 1.00 0.00 C ATOM 75 C VAL A 11 -0.519 -3.635 0.307 1.00 0.00 C ATOM 76 O VAL A 11 -0.003 -3.716 1.401 1.00 0.00 O ATOM 77 CB VAL A 11 -1.200 -1.397 -0.501 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.405 -1.645 -1.765 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.396 -0.497 -0.794 1.00 0.00 C ATOM 0 H VAL A 11 -1.835 -2.130 2.110 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.376 -3.233 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.548 -0.910 0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.047 -0.695 -2.162 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.446 -2.288 -1.539 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.041 -2.131 -2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.046 0.453 -1.199 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.048 -0.983 -1.520 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.950 -0.317 0.127 1.00 0.00 H new ATOM 89 N ARG A 12 -0.065 -4.316 -0.716 1.00 0.00 N ATOM 90 CA ARG A 12 1.105 -5.204 -0.525 1.00 0.00 C ATOM 91 C ARG A 12 2.119 -4.971 -1.645 1.00 0.00 C ATOM 92 O ARG A 12 3.269 -4.672 -1.398 1.00 0.00 O ATOM 93 CB ARG A 12 0.648 -6.664 -0.523 1.00 0.00 C ATOM 94 CG ARG A 12 1.379 -7.427 0.581 1.00 0.00 C ATOM 95 CD ARG A 12 1.577 -8.882 0.154 1.00 0.00 C ATOM 96 NE ARG A 12 0.263 -9.476 -0.218 1.00 0.00 N ATOM 97 CZ ARG A 12 -0.050 -10.674 0.195 1.00 0.00 C ATOM 98 NH1 ARG A 12 -0.035 -10.950 1.470 1.00 0.00 N ATOM 99 NH2 ARG A 12 -0.379 -11.597 -0.668 1.00 0.00 N ATOM 0 H ARG A 12 -0.452 -4.292 -1.659 1.00 0.00 H new ATOM 0 HA ARG A 12 1.578 -4.979 0.431 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.429 -6.718 -0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.852 -7.121 -1.491 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.344 -6.962 0.781 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.806 -7.384 1.507 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.263 -8.933 -0.691 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.028 -9.452 0.966 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.391 -8.947 -0.795 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.221 -10.229 2.145 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.280 -11.886 1.792 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.391 -11.382 -1.665 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.624 -12.533 -0.345 1.00 0.00 H new ATOM 195 N GLY A 18 1.114 -2.946 3.730 1.00 0.00 N ATOM 196 CA GLY A 18 1.006 -1.749 4.610 1.00 0.00 C ATOM 197 C GLY A 18 -0.270 -0.990 4.268 1.00 0.00 C ATOM 198 O GLY A 18 -0.743 -1.030 3.149 1.00 0.00 O ATOM 0 HA2 GLY A 18 0.994 -2.052 5.657 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.874 -1.104 4.475 1.00 0.00 H new ATOM 202 N ILE A 19 -0.845 -0.308 5.217 1.00 0.00 N ATOM 203 CA ILE A 19 -2.090 0.427 4.925 1.00 0.00 C ATOM 204 C ILE A 19 -1.826 1.931 4.851 1.00 0.00 C ATOM 205 O ILE A 19 -1.227 2.512 5.734 1.00 0.00 O ATOM 206 CB ILE A 19 -3.133 0.140 5.999 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.071 -1.344 6.373 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.519 0.479 5.447 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.314 -1.734 7.174 1.00 0.00 C ATOM 0 H ILE A 19 -0.504 -0.232 6.175 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.466 0.091 3.959 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.937 0.743 6.885 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.004 -1.952 5.471 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.174 -1.543 6.959 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.273 0.277 6.208 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.553 1.533 5.173 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.719 -0.132 4.567 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.261 -2.791 7.436 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.362 -1.137 8.085 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.205 -1.553 6.574 1.00 0.00 H new ATOM 221 N TYR A 20 -2.285 2.566 3.806 1.00 0.00 N ATOM 222 CA TYR A 20 -2.078 4.035 3.679 1.00 0.00 C ATOM 223 C TYR A 20 -3.274 4.758 4.266 1.00 0.00 C ATOM 224 O TYR A 20 -4.198 4.155 4.777 1.00 0.00 O ATOM 225 CB TYR A 20 -1.990 4.442 2.216 1.00 0.00 C ATOM 226 CG TYR A 20 -1.035 3.535 1.478 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.212 3.235 2.038 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.391 3.002 0.234 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.104 2.397 1.354 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.500 2.166 -0.450 1.00 0.00 C ATOM 231 CZ TYR A 20 0.748 1.863 0.109 1.00 0.00 C ATOM 232 OH TYR A 20 1.625 1.037 -0.565 1.00 0.00 O ATOM 0 H TYR A 20 -2.794 2.130 3.036 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.155 4.292 4.198 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.978 4.392 1.757 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.654 5.476 2.138 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.487 3.649 2.997 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.353 3.235 -0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.065 2.163 1.787 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.775 1.754 -1.410 1.00 0.00 H new ATOM 0 HH TYR A 20 2.178 0.550 0.081 1.00 0.00 H new ATOM 242 N ASN A 21 -3.252 6.052 4.192 1.00 0.00 N ATOM 243 CA ASN A 21 -4.350 6.861 4.733 1.00 0.00 C ATOM 244 C ASN A 21 -4.222 8.252 4.124 1.00 0.00 C ATOM 245 O ASN A 21 -4.075 9.240 4.816 1.00 0.00 O ATOM 246 CB ASN A 21 -4.137 6.910 6.221 1.00 0.00 C ATOM 247 CG ASN A 21 -5.011 7.995 6.853 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.944 8.476 6.239 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.749 8.402 8.064 1.00 0.00 N ATOM 0 H ASN A 21 -2.496 6.590 3.767 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.339 6.461 4.509 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.375 5.941 6.660 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.087 7.109 6.438 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.327 9.123 8.496 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.967 7.999 8.579 1.00 0.00 H new ATOM 256 N THR A 22 -4.237 8.328 2.821 1.00 0.00 N ATOM 257 CA THR A 22 -4.073 9.635 2.158 1.00 0.00 C ATOM 258 C THR A 22 -4.600 9.585 0.728 1.00 0.00 C ATOM 259 O THR A 22 -4.837 8.530 0.174 1.00 0.00 O ATOM 260 CB THR A 22 -2.584 9.975 2.120 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.935 9.378 3.235 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.403 11.485 2.172 1.00 0.00 C ATOM 0 H THR A 22 -4.357 7.534 2.192 1.00 0.00 H new ATOM 0 HA THR A 22 -4.633 10.388 2.713 1.00 0.00 H new ATOM 0 HB THR A 22 -2.147 9.592 1.197 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.167 9.927 3.499 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.340 11.725 2.145 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.900 11.941 1.316 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.839 11.872 3.093 1.00 0.00 H new ATOM 270 N TRP A 23 -4.742 10.726 0.117 1.00 0.00 N ATOM 271 CA TRP A 23 -5.186 10.769 -1.299 1.00 0.00 C ATOM 272 C TRP A 23 -3.972 10.429 -2.148 1.00 0.00 C ATOM 273 O TRP A 23 -4.018 9.613 -3.049 1.00 0.00 O ATOM 274 CB TRP A 23 -5.670 12.176 -1.640 1.00 0.00 C ATOM 275 CG TRP A 23 -5.850 12.305 -3.118 1.00 0.00 C ATOM 276 CD1 TRP A 23 -5.419 13.346 -3.869 1.00 0.00 C ATOM 277 CD2 TRP A 23 -6.501 11.382 -4.033 1.00 0.00 C ATOM 278 NE1 TRP A 23 -5.768 13.118 -5.189 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.438 11.919 -5.340 1.00 0.00 C ATOM 280 CE3 TRP A 23 -7.135 10.144 -3.855 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -6.987 11.248 -6.433 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -7.691 9.464 -4.952 1.00 0.00 C ATOM 283 CH2 TRP A 23 -7.616 10.016 -6.239 1.00 0.00 C ATOM 0 H TRP A 23 -4.568 11.637 0.542 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.002 10.069 -1.479 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.612 12.380 -1.131 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.950 12.914 -1.286 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.890 14.212 -3.499 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.557 13.757 -5.956 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.196 9.710 -2.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.926 11.678 -7.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.178 8.512 -4.803 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.044 9.489 -7.079 1.00 0.00 H new ATOM 294 N ASN A 24 -2.876 11.064 -1.839 1.00 0.00 N ATOM 295 CA ASN A 24 -1.618 10.821 -2.574 1.00 0.00 C ATOM 296 C ASN A 24 -1.162 9.387 -2.320 1.00 0.00 C ATOM 297 O ASN A 24 -1.033 8.598 -3.234 1.00 0.00 O ATOM 298 CB ASN A 24 -0.552 11.798 -2.077 1.00 0.00 C ATOM 299 CG ASN A 24 -1.006 13.234 -2.351 1.00 0.00 C ATOM 300 OD1 ASN A 24 -1.986 13.690 -1.795 1.00 0.00 O ATOM 301 ND2 ASN A 24 -0.332 13.971 -3.191 1.00 0.00 N ATOM 0 H ASN A 24 -2.805 11.754 -1.091 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.774 10.968 -3.643 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.383 11.656 -1.009 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.396 11.604 -2.578 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.628 14.929 -3.380 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.491 13.589 -3.658 1.00 0.00 H new ATOM 308 N GLU A 25 -0.932 9.039 -1.080 1.00 0.00 N ATOM 309 CA GLU A 25 -0.502 7.652 -0.765 1.00 0.00 C ATOM 310 C GLU A 25 -1.356 6.687 -1.580 1.00 0.00 C ATOM 311 O GLU A 25 -0.892 5.669 -2.060 1.00 0.00 O ATOM 312 CB GLU A 25 -0.726 7.381 0.722 1.00 0.00 C ATOM 313 CG GLU A 25 0.249 8.206 1.561 1.00 0.00 C ATOM 314 CD GLU A 25 1.655 8.115 0.962 1.00 0.00 C ATOM 315 OE1 GLU A 25 1.933 8.859 0.036 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.428 7.300 1.438 1.00 0.00 O ATOM 0 H GLU A 25 -1.025 9.658 -0.275 1.00 0.00 H new ATOM 0 HA GLU A 25 0.553 7.522 -1.005 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.752 7.630 0.994 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.589 6.320 0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.075 9.246 1.594 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.257 7.842 2.588 1.00 0.00 H new ATOM 323 N CYS A 26 -2.606 7.017 -1.745 1.00 0.00 N ATOM 324 CA CYS A 26 -3.512 6.146 -2.531 1.00 0.00 C ATOM 325 C CYS A 26 -3.052 6.124 -3.983 1.00 0.00 C ATOM 326 O CYS A 26 -2.234 5.319 -4.380 1.00 0.00 O ATOM 327 CB CYS A 26 -4.936 6.703 -2.416 1.00 0.00 C ATOM 328 SG CYS A 26 -5.993 6.011 -3.714 1.00 0.00 S ATOM 0 H CYS A 26 -3.038 7.859 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.495 5.124 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.349 6.463 -1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.916 7.790 -2.496 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.834 4.722 -3.761 1.00 0.00 H new ATOM 334 N LYS A 27 -3.565 7.007 -4.768 1.00 0.00 N ATOM 335 CA LYS A 27 -3.181 7.077 -6.189 1.00 0.00 C ATOM 336 C LYS A 27 -1.679 6.833 -6.351 1.00 0.00 C ATOM 337 O LYS A 27 -1.250 6.131 -7.245 1.00 0.00 O ATOM 338 CB LYS A 27 -3.538 8.470 -6.642 1.00 0.00 C ATOM 339 CG LYS A 27 -4.882 8.444 -7.369 1.00 0.00 C ATOM 340 CD LYS A 27 -4.710 9.005 -8.781 1.00 0.00 C ATOM 341 CE LYS A 27 -5.074 7.930 -9.807 1.00 0.00 C ATOM 342 NZ LYS A 27 -5.060 8.523 -11.175 1.00 0.00 N ATOM 0 H LYS A 27 -4.253 7.702 -4.478 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.694 6.318 -6.780 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.590 9.140 -5.784 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.763 8.858 -7.303 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.262 7.424 -7.416 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.616 9.033 -6.819 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.345 9.881 -8.915 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.681 9.332 -8.931 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.366 7.103 -9.750 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.060 7.521 -9.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.484 7.853 -11.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.607 9.407 -11.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.079 8.723 -11.457 1.00 0.00 H new ATOM 356 N ASN A 28 -0.872 7.397 -5.494 1.00 0.00 N ATOM 357 CA ASN A 28 0.594 7.176 -5.614 1.00 0.00 C ATOM 358 C ASN A 28 0.867 5.674 -5.584 1.00 0.00 C ATOM 359 O ASN A 28 1.610 5.152 -6.391 1.00 0.00 O ATOM 360 CB ASN A 28 1.318 7.853 -4.450 1.00 0.00 C ATOM 361 CG ASN A 28 2.754 8.182 -4.862 1.00 0.00 C ATOM 362 OD1 ASN A 28 3.467 7.281 -5.482 1.00 0.00 O flip ATOM 363 ND2 ASN A 28 3.233 9.272 -4.619 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.163 7.997 -4.722 1.00 0.00 H new ATOM 0 HA ASN A 28 0.956 7.602 -6.550 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.793 8.764 -4.163 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.320 7.198 -3.579 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.677 9.977 -4.135 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.191 9.482 -4.899 1.00 0.00 H new ATOM 370 N GLN A 29 0.265 4.970 -4.663 1.00 0.00 N ATOM 371 CA GLN A 29 0.490 3.502 -4.595 1.00 0.00 C ATOM 372 C GLN A 29 -0.187 2.829 -5.791 1.00 0.00 C ATOM 373 O GLN A 29 0.191 1.750 -6.202 1.00 0.00 O ATOM 374 CB GLN A 29 -0.092 2.954 -3.288 1.00 0.00 C ATOM 375 CG GLN A 29 -1.617 2.865 -3.388 1.00 0.00 C ATOM 376 CD GLN A 29 -2.047 1.401 -3.330 1.00 0.00 C ATOM 377 OE1 GLN A 29 -1.219 0.513 -3.307 1.00 0.00 O ATOM 378 NE2 GLN A 29 -3.317 1.110 -3.303 1.00 0.00 N ATOM 0 H GLN A 29 -0.369 5.348 -3.959 1.00 0.00 H new ATOM 0 HA GLN A 29 1.559 3.293 -4.623 1.00 0.00 H new ATOM 0 HB2 GLN A 29 0.325 1.968 -3.080 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.189 3.601 -2.457 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.079 3.423 -2.573 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.958 3.319 -4.319 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.012 1.857 -3.322 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.616 0.136 -3.262 1.00 0.00 H new ATOM 387 N VAL A 30 -1.185 3.456 -6.354 1.00 0.00 N ATOM 388 CA VAL A 30 -1.877 2.846 -7.523 1.00 0.00 C ATOM 389 C VAL A 30 -2.382 3.944 -8.461 1.00 0.00 C ATOM 390 O VAL A 30 -3.568 4.183 -8.574 1.00 0.00 O ATOM 391 CB VAL A 30 -3.054 2.001 -7.036 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.526 0.745 -6.345 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.884 2.807 -6.041 1.00 0.00 C ATOM 0 H VAL A 30 -1.549 4.361 -6.055 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.175 2.212 -8.065 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.674 1.720 -7.888 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.364 0.141 -5.997 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.929 0.166 -7.050 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.907 1.031 -5.494 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.723 2.204 -5.694 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.262 3.086 -5.191 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.261 3.707 -6.526 1.00 0.00 H new ATOM 403 N ASP A 31 -1.488 4.606 -9.143 1.00 0.00 N ATOM 404 CA ASP A 31 -1.906 5.681 -10.086 1.00 0.00 C ATOM 405 C ASP A 31 -1.682 5.194 -11.521 1.00 0.00 C ATOM 406 O ASP A 31 -0.656 5.449 -12.120 1.00 0.00 O ATOM 407 CB ASP A 31 -1.070 6.940 -9.829 1.00 0.00 C ATOM 408 CG ASP A 31 -1.237 7.916 -10.996 1.00 0.00 C ATOM 409 OD1 ASP A 31 -2.222 8.636 -11.005 1.00 0.00 O ATOM 410 OD2 ASP A 31 -0.375 7.929 -11.859 1.00 0.00 O ATOM 0 H ASP A 31 -0.482 4.448 -9.087 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.960 5.918 -9.938 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.384 7.413 -8.899 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.020 6.673 -9.712 1.00 0.00 H new ATOM 415 N GLY A 32 -2.629 4.479 -12.069 1.00 0.00 N ATOM 416 CA GLY A 32 -2.465 3.960 -13.457 1.00 0.00 C ATOM 417 C GLY A 32 -2.322 2.438 -13.408 1.00 0.00 C ATOM 418 O GLY A 32 -1.921 1.808 -14.366 1.00 0.00 O ATOM 0 H GLY A 32 -3.508 4.232 -11.615 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.325 4.238 -14.066 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.587 4.405 -13.924 1.00 0.00 H new ATOM 422 N TYR A 33 -2.638 1.847 -12.288 1.00 0.00 N ATOM 423 CA TYR A 33 -2.512 0.379 -12.153 1.00 0.00 C ATOM 424 C TYR A 33 -3.896 -0.274 -12.225 1.00 0.00 C ATOM 425 O TYR A 33 -4.564 -0.448 -11.225 1.00 0.00 O ATOM 426 CB TYR A 33 -1.859 0.053 -10.809 1.00 0.00 C ATOM 427 CG TYR A 33 -0.454 0.608 -10.777 1.00 0.00 C ATOM 428 CD1 TYR A 33 -0.236 1.987 -10.913 1.00 0.00 C ATOM 429 CD2 TYR A 33 0.634 -0.257 -10.613 1.00 0.00 C ATOM 430 CE1 TYR A 33 1.067 2.496 -10.886 1.00 0.00 C ATOM 431 CE2 TYR A 33 1.937 0.253 -10.587 1.00 0.00 C ATOM 432 CZ TYR A 33 2.154 1.630 -10.724 1.00 0.00 C ATOM 433 OH TYR A 33 3.440 2.131 -10.696 1.00 0.00 O ATOM 0 H TYR A 33 -2.981 2.328 -11.456 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.896 -0.008 -12.965 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.447 0.478 -9.996 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.838 -1.026 -10.656 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.074 2.656 -11.039 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.468 -1.319 -10.506 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.234 3.558 -10.990 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.776 -0.416 -10.461 1.00 0.00 H new ATOM 0 HH TYR A 33 4.075 1.395 -10.575 1.00 0.00 H new ATOM 443 N GLY A 34 -4.331 -0.634 -13.402 1.00 0.00 N ATOM 444 CA GLY A 34 -5.673 -1.269 -13.546 1.00 0.00 C ATOM 445 C GLY A 34 -5.632 -2.728 -13.080 1.00 0.00 C ATOM 446 O GLY A 34 -6.633 -3.416 -13.085 1.00 0.00 O ATOM 0 H GLY A 34 -3.813 -0.515 -14.273 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.408 -0.715 -12.961 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.993 -1.223 -14.587 1.00 0.00 H new ATOM 450 N GLY A 35 -4.489 -3.208 -12.683 1.00 0.00 N ATOM 451 CA GLY A 35 -4.402 -4.628 -12.226 1.00 0.00 C ATOM 452 C GLY A 35 -3.439 -4.747 -11.042 1.00 0.00 C ATOM 453 O GLY A 35 -2.880 -5.796 -10.791 1.00 0.00 O ATOM 0 H GLY A 35 -3.614 -2.685 -12.654 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.390 -4.985 -11.937 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.061 -5.261 -13.046 1.00 0.00 H new ATOM 457 N ALA A 36 -3.243 -3.685 -10.309 1.00 0.00 N ATOM 458 CA ALA A 36 -2.318 -3.745 -9.139 1.00 0.00 C ATOM 459 C ALA A 36 -2.983 -4.488 -7.990 1.00 0.00 C ATOM 460 O ALA A 36 -4.193 -4.548 -7.897 1.00 0.00 O ATOM 461 CB ALA A 36 -2.012 -2.332 -8.645 1.00 0.00 C ATOM 0 H ALA A 36 -3.683 -2.779 -10.469 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.406 -4.253 -9.453 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.336 -2.383 -7.791 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.542 -1.760 -9.445 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.939 -1.843 -8.345 1.00 0.00 H new ATOM 467 N ILE A 37 -2.209 -5.009 -7.081 1.00 0.00 N ATOM 468 CA ILE A 37 -2.828 -5.684 -5.916 1.00 0.00 C ATOM 469 C ILE A 37 -3.180 -4.602 -4.911 1.00 0.00 C ATOM 470 O ILE A 37 -2.362 -3.763 -4.587 1.00 0.00 O ATOM 471 CB ILE A 37 -1.864 -6.695 -5.270 1.00 0.00 C ATOM 472 CG1 ILE A 37 -2.678 -7.899 -4.803 1.00 0.00 C ATOM 473 CG2 ILE A 37 -1.159 -6.080 -4.057 1.00 0.00 C ATOM 474 CD1 ILE A 37 -3.837 -7.403 -3.930 1.00 0.00 C ATOM 0 H ILE A 37 -1.189 -4.996 -7.095 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.710 -6.239 -6.237 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.110 -6.986 -6.001 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.061 -8.451 -5.661 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.047 -8.585 -4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.483 -6.814 -3.618 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.590 -5.205 -4.372 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.902 -5.782 -3.317 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.427 -8.254 -3.590 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.440 -6.869 -3.067 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.470 -6.733 -4.512 1.00 0.00 H new ATOM 486 N TYR A 38 -4.363 -4.601 -4.405 1.00 0.00 N ATOM 487 CA TYR A 38 -4.685 -3.551 -3.424 1.00 0.00 C ATOM 488 C TYR A 38 -6.053 -3.765 -2.778 1.00 0.00 C ATOM 489 O TYR A 38 -7.026 -4.098 -3.426 1.00 0.00 O ATOM 490 CB TYR A 38 -4.622 -2.197 -4.133 1.00 0.00 C ATOM 491 CG TYR A 38 -5.887 -1.903 -4.931 1.00 0.00 C ATOM 492 CD1 TYR A 38 -7.118 -1.698 -4.286 1.00 0.00 C ATOM 493 CD2 TYR A 38 -5.815 -1.799 -6.326 1.00 0.00 C ATOM 494 CE1 TYR A 38 -8.266 -1.397 -5.027 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.963 -1.496 -7.069 1.00 0.00 C ATOM 496 CZ TYR A 38 -8.189 -1.294 -6.420 1.00 0.00 C ATOM 497 OH TYR A 38 -9.319 -0.994 -7.155 1.00 0.00 O ATOM 0 H TYR A 38 -5.108 -5.264 -4.619 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.957 -3.588 -2.614 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.469 -1.410 -3.395 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.761 -2.179 -4.801 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.179 -1.773 -3.210 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.872 -1.953 -6.830 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.210 -1.244 -4.525 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.904 -1.418 -8.145 1.00 0.00 H new ATOM 0 HH TYR A 38 -9.090 -0.959 -8.107 1.00 0.00 H new ATOM 507 N LYS A 39 -6.122 -3.542 -1.493 1.00 0.00 N ATOM 508 CA LYS A 39 -7.404 -3.677 -0.759 1.00 0.00 C ATOM 509 C LYS A 39 -7.784 -2.285 -0.250 1.00 0.00 C ATOM 510 O LYS A 39 -7.529 -1.930 0.886 1.00 0.00 O ATOM 511 CB LYS A 39 -7.230 -4.635 0.425 1.00 0.00 C ATOM 512 CG LYS A 39 -6.210 -5.716 0.063 1.00 0.00 C ATOM 513 CD LYS A 39 -6.788 -6.619 -1.029 1.00 0.00 C ATOM 514 CE LYS A 39 -6.620 -8.085 -0.624 1.00 0.00 C ATOM 515 NZ LYS A 39 -7.094 -8.271 0.776 1.00 0.00 N ATOM 0 H LYS A 39 -5.328 -3.267 -0.915 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.181 -4.078 -1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.896 -4.085 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.186 -5.093 0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.284 -5.256 -0.283 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.962 -6.307 0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.843 -6.392 -1.182 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.281 -6.432 -1.976 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.186 -8.727 -1.299 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.574 -8.379 -0.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.553 -9.200 0.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.284 -8.220 1.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.776 -7.523 1.014 1.00 0.00 H new ATOM 529 N LYS A 40 -8.368 -1.486 -1.098 1.00 0.00 N ATOM 530 CA LYS A 40 -8.745 -0.107 -0.690 1.00 0.00 C ATOM 531 C LYS A 40 -9.466 -0.157 0.655 1.00 0.00 C ATOM 532 O LYS A 40 -10.120 -1.126 0.987 1.00 0.00 O ATOM 533 CB LYS A 40 -9.660 0.495 -1.758 1.00 0.00 C ATOM 534 CG LYS A 40 -10.099 1.898 -1.350 1.00 0.00 C ATOM 535 CD LYS A 40 -9.331 2.939 -2.162 1.00 0.00 C ATOM 536 CE LYS A 40 -9.953 4.318 -1.939 1.00 0.00 C ATOM 537 NZ LYS A 40 -11.150 4.467 -2.811 1.00 0.00 N ATOM 0 H LYS A 40 -8.601 -1.731 -2.060 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.853 0.512 -0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.138 0.534 -2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.534 -0.141 -1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.170 2.015 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.920 2.050 -0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.283 2.948 -1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.358 2.683 -3.221 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.234 4.437 -0.893 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.226 5.098 -2.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.505 5.443 -2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.891 4.253 -3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.892 3.809 -2.498 1.00 0.00 H new ATOM 551 N PHE A 41 -9.347 0.878 1.434 1.00 0.00 N ATOM 552 CA PHE A 41 -10.020 0.887 2.761 1.00 0.00 C ATOM 553 C PHE A 41 -10.217 2.318 3.251 1.00 0.00 C ATOM 554 O PHE A 41 -9.595 3.252 2.778 1.00 0.00 O ATOM 555 CB PHE A 41 -9.176 0.127 3.774 1.00 0.00 C ATOM 556 CG PHE A 41 -9.802 -1.225 4.004 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.036 -1.317 4.658 1.00 0.00 C ATOM 558 CD2 PHE A 41 -9.160 -2.383 3.554 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.625 -2.568 4.865 1.00 0.00 C ATOM 560 CE2 PHE A 41 -9.749 -3.635 3.762 1.00 0.00 C ATOM 561 CZ PHE A 41 -10.982 -3.729 4.418 1.00 0.00 C ATOM 0 H PHE A 41 -8.813 1.718 1.211 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.993 0.407 2.656 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.156 0.014 3.407 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.119 0.682 4.711 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.533 -0.422 5.003 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.210 -2.311 3.046 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.577 -2.639 5.370 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -9.252 -4.529 3.416 1.00 0.00 H new ATOM 0 HZ PHE A 41 -11.437 -4.695 4.579 1.00 0.00 H new ATOM 571 N ASN A 42 -11.084 2.485 4.205 1.00 0.00 N ATOM 572 CA ASN A 42 -11.351 3.830 4.756 1.00 0.00 C ATOM 573 C ASN A 42 -11.292 3.742 6.277 1.00 0.00 C ATOM 574 O ASN A 42 -12.092 4.325 6.981 1.00 0.00 O ATOM 575 CB ASN A 42 -12.743 4.252 4.319 1.00 0.00 C ATOM 576 CG ASN A 42 -12.884 5.771 4.427 1.00 0.00 C ATOM 577 OD1 ASN A 42 -13.128 6.442 3.443 1.00 0.00 O ATOM 578 ND2 ASN A 42 -12.740 6.346 5.589 1.00 0.00 N ATOM 0 H ASN A 42 -11.625 1.732 4.630 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.618 4.555 4.402 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.924 3.933 3.292 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.493 3.763 4.941 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -12.832 7.358 5.672 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -12.535 5.783 6.415 1.00 0.00 H new ATOM 585 N SER A 43 -10.352 2.995 6.787 1.00 0.00 N ATOM 586 CA SER A 43 -10.234 2.838 8.255 1.00 0.00 C ATOM 587 C SER A 43 -9.074 1.891 8.555 1.00 0.00 C ATOM 588 O SER A 43 -9.214 0.686 8.509 1.00 0.00 O ATOM 589 CB SER A 43 -11.532 2.249 8.808 1.00 0.00 C ATOM 590 OG SER A 43 -12.285 3.280 9.434 1.00 0.00 O ATOM 0 H SER A 43 -9.658 2.485 6.241 1.00 0.00 H new ATOM 0 HA SER A 43 -10.052 3.806 8.721 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.112 1.797 8.003 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.310 1.458 9.525 1.00 0.00 H new ATOM 0 HG SER A 43 -12.468 3.991 8.785 1.00 0.00 H new ATOM 596 N TYR A 44 -7.929 2.437 8.851 1.00 0.00 N ATOM 597 CA TYR A 44 -6.732 1.595 9.153 1.00 0.00 C ATOM 598 C TYR A 44 -7.140 0.349 9.952 1.00 0.00 C ATOM 599 O TYR A 44 -6.488 -0.670 9.892 1.00 0.00 O ATOM 600 CB TYR A 44 -5.741 2.422 9.975 1.00 0.00 C ATOM 601 CG TYR A 44 -4.422 1.693 10.077 1.00 0.00 C ATOM 602 CD1 TYR A 44 -3.532 1.696 8.996 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.086 1.018 11.257 1.00 0.00 C ATOM 604 CE1 TYR A 44 -2.309 1.023 9.095 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.863 0.345 11.356 1.00 0.00 C ATOM 606 CZ TYR A 44 -1.974 0.348 10.274 1.00 0.00 C ATOM 607 OH TYR A 44 -0.767 -0.314 10.371 1.00 0.00 O ATOM 0 H TYR A 44 -7.766 3.443 8.898 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.273 1.275 8.217 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.593 3.396 9.509 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.144 2.603 10.971 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.789 2.218 8.086 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.771 1.017 12.092 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.623 1.025 8.261 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.605 -0.176 12.266 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.528 -0.422 11.315 1.00 0.00 H new ATOM 617 N GLU A 45 -8.207 0.427 10.702 1.00 0.00 N ATOM 618 CA GLU A 45 -8.652 -0.748 11.512 1.00 0.00 C ATOM 619 C GLU A 45 -9.306 -1.794 10.608 1.00 0.00 C ATOM 620 O GLU A 45 -9.189 -2.980 10.838 1.00 0.00 O ATOM 621 CB GLU A 45 -9.661 -0.290 12.567 1.00 0.00 C ATOM 622 CG GLU A 45 -8.999 0.722 13.503 1.00 0.00 C ATOM 623 CD GLU A 45 -9.620 0.612 14.897 1.00 0.00 C ATOM 624 OE1 GLU A 45 -10.824 0.432 14.977 1.00 0.00 O ATOM 625 OE2 GLU A 45 -8.879 0.709 15.861 1.00 0.00 O ATOM 0 H GLU A 45 -8.793 1.257 10.790 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.783 -1.190 12.000 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.529 0.159 12.084 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.021 -1.147 13.137 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.926 0.537 13.556 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.129 1.732 13.114 1.00 0.00 H new ATOM 632 N GLN A 46 -9.986 -1.373 9.577 1.00 0.00 N ATOM 633 CA GLN A 46 -10.622 -2.350 8.675 1.00 0.00 C ATOM 634 C GLN A 46 -9.535 -2.961 7.822 1.00 0.00 C ATOM 635 O GLN A 46 -9.322 -4.159 7.801 1.00 0.00 O ATOM 636 CB GLN A 46 -11.649 -1.643 7.794 1.00 0.00 C ATOM 637 CG GLN A 46 -12.722 -1.000 8.674 1.00 0.00 C ATOM 638 CD GLN A 46 -14.094 -1.548 8.281 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.991 -0.798 7.949 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.297 -2.838 8.303 1.00 0.00 N ATOM 0 H GLN A 46 -10.124 -0.394 9.328 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.136 -3.125 9.244 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.159 -0.883 7.185 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.106 -2.355 7.107 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -12.521 -1.210 9.724 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.703 0.084 8.557 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -13.545 -3.468 8.581 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.208 -3.215 8.042 1.00 0.00 H new ATOM 649 N ALA A 47 -8.819 -2.128 7.142 1.00 0.00 N ATOM 650 CA ALA A 47 -7.709 -2.620 6.309 1.00 0.00 C ATOM 651 C ALA A 47 -6.850 -3.541 7.175 1.00 0.00 C ATOM 652 O ALA A 47 -6.575 -4.671 6.826 1.00 0.00 O ATOM 653 CB ALA A 47 -6.889 -1.426 5.821 1.00 0.00 C ATOM 0 H ALA A 47 -8.957 -1.118 7.128 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.077 -3.167 5.441 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.064 -1.780 5.203 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.525 -0.764 5.233 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.493 -0.882 6.678 1.00 0.00 H new ATOM 659 N LYS A 48 -6.455 -3.062 8.324 1.00 0.00 N ATOM 660 CA LYS A 48 -5.638 -3.903 9.252 1.00 0.00 C ATOM 661 C LYS A 48 -6.337 -5.246 9.426 1.00 0.00 C ATOM 662 O LYS A 48 -5.808 -6.286 9.084 1.00 0.00 O ATOM 663 CB LYS A 48 -5.535 -3.224 10.620 1.00 0.00 C ATOM 664 CG LYS A 48 -4.202 -2.479 10.724 1.00 0.00 C ATOM 665 CD LYS A 48 -3.463 -2.930 11.985 1.00 0.00 C ATOM 666 CE LYS A 48 -1.971 -2.623 11.842 1.00 0.00 C ATOM 667 NZ LYS A 48 -1.208 -3.901 11.754 1.00 0.00 N ATOM 0 H LYS A 48 -6.662 -2.122 8.662 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.638 -4.036 8.839 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.363 -2.529 10.755 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.610 -3.968 11.413 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.593 -2.677 9.842 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.376 -1.403 10.756 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.868 -2.419 12.859 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.611 -3.998 12.143 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.796 -2.020 10.951 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.625 -2.038 12.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.194 -3.694 11.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.366 -4.460 12.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.532 -4.442 10.927 1.00 0.00 H new ATOM 681 N SER A 49 -7.529 -5.223 9.954 1.00 0.00 N ATOM 682 CA SER A 49 -8.288 -6.481 10.156 1.00 0.00 C ATOM 683 C SER A 49 -8.117 -7.374 8.927 1.00 0.00 C ATOM 684 O SER A 49 -8.031 -8.582 9.030 1.00 0.00 O ATOM 685 CB SER A 49 -9.767 -6.147 10.351 1.00 0.00 C ATOM 686 OG SER A 49 -10.367 -7.132 11.181 1.00 0.00 O ATOM 0 H SER A 49 -8.011 -4.376 10.256 1.00 0.00 H new ATOM 0 HA SER A 49 -7.915 -7.004 11.037 1.00 0.00 H new ATOM 0 HB2 SER A 49 -9.872 -5.161 10.804 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.273 -6.111 9.386 1.00 0.00 H new ATOM 0 HG SER A 49 -11.315 -6.919 11.309 1.00 0.00 H new ATOM 692 N PHE A 50 -8.055 -6.787 7.764 1.00 0.00 N ATOM 693 CA PHE A 50 -7.876 -7.594 6.528 1.00 0.00 C ATOM 694 C PHE A 50 -6.421 -8.045 6.433 1.00 0.00 C ATOM 695 O PHE A 50 -6.122 -9.150 6.024 1.00 0.00 O ATOM 696 CB PHE A 50 -8.215 -6.738 5.309 1.00 0.00 C ATOM 697 CG PHE A 50 -9.627 -7.025 4.858 1.00 0.00 C ATOM 698 CD1 PHE A 50 -10.562 -7.551 5.761 1.00 0.00 C ATOM 699 CD2 PHE A 50 -10.005 -6.763 3.536 1.00 0.00 C ATOM 700 CE1 PHE A 50 -11.870 -7.814 5.341 1.00 0.00 C ATOM 701 CE2 PHE A 50 -11.313 -7.027 3.115 1.00 0.00 C ATOM 702 CZ PHE A 50 -12.246 -7.551 4.018 1.00 0.00 C ATOM 0 H PHE A 50 -8.121 -5.780 7.618 1.00 0.00 H new ATOM 0 HA PHE A 50 -8.533 -8.463 6.559 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.110 -5.681 5.555 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.515 -6.948 4.500 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -10.272 -7.753 6.781 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.286 -6.357 2.840 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -12.590 -8.220 6.037 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -11.603 -6.827 2.094 1.00 0.00 H new ATOM 0 HZ PHE A 50 -13.256 -7.752 3.694 1.00 0.00 H new ATOM 712 N LEU A 51 -5.512 -7.187 6.804 1.00 0.00 N ATOM 713 CA LEU A 51 -4.083 -7.531 6.737 1.00 0.00 C ATOM 714 C LEU A 51 -3.852 -8.938 7.300 1.00 0.00 C ATOM 715 O LEU A 51 -2.914 -9.615 6.927 1.00 0.00 O ATOM 716 CB LEU A 51 -3.308 -6.501 7.549 1.00 0.00 C ATOM 717 CG LEU A 51 -3.533 -5.102 6.966 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.494 -4.135 7.536 1.00 0.00 C ATOM 719 CD2 LEU A 51 -3.395 -5.139 5.447 1.00 0.00 C ATOM 0 H LEU A 51 -5.712 -6.250 7.155 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.742 -7.522 5.702 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.631 -6.527 8.590 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.245 -6.742 7.539 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.536 -4.768 7.231 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.656 -3.141 7.120 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.591 -4.095 8.621 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.494 -4.480 7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.557 -4.140 5.043 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.395 -5.481 5.181 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.135 -5.823 5.031 1.00 0.00 H new ATOM 731 N GLY A 52 -4.703 -9.394 8.183 1.00 0.00 N ATOM 732 CA GLY A 52 -4.522 -10.764 8.742 1.00 0.00 C ATOM 733 C GLY A 52 -4.767 -10.770 10.254 1.00 0.00 C ATOM 734 O GLY A 52 -4.664 -11.795 10.899 1.00 0.00 O ATOM 0 H GLY A 52 -5.509 -8.880 8.538 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.210 -11.455 8.255 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.513 -11.118 8.531 1.00 0.00 H new