USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=11 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 20 TYR OH : rot -86:sc= 0.937 USER MOD Set 1.2: A 29 GLN : amide:sc= 0.55 K(o=1.5,f=0.53) USER MOD Set 2.1: A 7 ASN : amide:sc= -0.971 K(o=-2.5,f=-1.9) USER MOD Set 2.2: A 42 ASN : amide:sc= -1.51 K(o=-2.5,f=-1.1) USER MOD Single : A 9 TYR OH : rot 4:sc= 2.05 USER MOD Single : A 21 ASN : amide:sc= -3.02! C(o=-3!,f=-1.6!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.28 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 26 CYS SG : rot 71:sc= -0.897! USER MOD Single : A 27 LYS NZ :NH3+ -128:sc= 0.796 (180deg=-1.25!) USER MOD Single : A 28 ASN : amide:sc= -0.292 K(o=-0.29,f=-2.2!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 30:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -136:sc= -0.0655 (180deg=-0.722) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 61:sc= 0.565 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-2.7!) 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 -7.828 11.993 1.512 1.00 0.00 N ATOM 2 CA GLY A 6 -7.961 10.861 0.555 1.00 0.00 C ATOM 3 C GLY A 6 -8.573 9.655 1.260 1.00 0.00 C ATOM 4 O GLY A 6 -9.740 9.650 1.598 1.00 0.00 O ATOM 0 HA2 GLY A 6 -8.586 11.157 -0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.984 10.599 0.150 1.00 0.00 H new ATOM 8 N ASN A 7 -7.801 8.622 1.482 1.00 0.00 N ATOM 9 CA ASN A 7 -8.364 7.430 2.159 1.00 0.00 C ATOM 10 C ASN A 7 -7.260 6.544 2.708 1.00 0.00 C ATOM 11 O ASN A 7 -6.103 6.894 2.708 1.00 0.00 O ATOM 12 CB ASN A 7 -9.160 6.606 1.165 1.00 0.00 C ATOM 13 CG ASN A 7 -10.657 6.818 1.393 1.00 0.00 C ATOM 14 OD1 ASN A 7 -11.255 6.169 2.228 1.00 0.00 O ATOM 15 ND2 ASN A 7 -11.292 7.707 0.679 1.00 0.00 N ATOM 0 H ASN A 7 -6.816 8.558 1.225 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.997 7.780 2.975 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.894 6.892 0.147 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.913 5.550 1.274 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.291 7.857 0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.790 8.252 -0.022 1.00 0.00 H new ATOM 22 N PHE A 8 -7.626 5.373 3.146 1.00 0.00 N ATOM 23 CA PHE A 8 -6.618 4.421 3.681 1.00 0.00 C ATOM 24 C PHE A 8 -6.286 3.410 2.587 1.00 0.00 C ATOM 25 O PHE A 8 -7.123 3.096 1.762 1.00 0.00 O ATOM 26 CB PHE A 8 -7.194 3.686 4.896 1.00 0.00 C ATOM 27 CG PHE A 8 -6.903 4.469 6.155 1.00 0.00 C ATOM 28 CD1 PHE A 8 -7.671 5.596 6.474 1.00 0.00 C ATOM 29 CD2 PHE A 8 -5.868 4.064 7.006 1.00 0.00 C ATOM 30 CE1 PHE A 8 -7.403 6.318 7.643 1.00 0.00 C ATOM 31 CE2 PHE A 8 -5.599 4.787 8.174 1.00 0.00 C ATOM 32 CZ PHE A 8 -6.367 5.914 8.493 1.00 0.00 C ATOM 0 H PHE A 8 -8.588 5.033 3.156 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.720 4.959 3.986 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.270 3.557 4.778 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.760 2.689 4.969 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.470 5.908 5.818 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.277 3.194 6.761 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.996 7.187 7.889 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.799 4.476 8.829 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.160 6.471 9.395 1.00 0.00 H new ATOM 42 N TYR A 9 -5.087 2.897 2.545 1.00 0.00 N ATOM 43 CA TYR A 9 -4.781 1.920 1.457 1.00 0.00 C ATOM 44 C TYR A 9 -3.845 0.807 1.913 1.00 0.00 C ATOM 45 O TYR A 9 -2.658 1.010 2.061 1.00 0.00 O ATOM 46 CB TYR A 9 -4.125 2.633 0.278 1.00 0.00 C ATOM 47 CG TYR A 9 -4.864 2.258 -0.974 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.073 0.910 -1.258 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.347 3.243 -1.843 1.00 0.00 C ATOM 50 CE1 TYR A 9 -5.763 0.539 -2.407 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.043 2.869 -3.000 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.252 1.516 -3.281 1.00 0.00 C ATOM 53 OH TYR A 9 -6.937 1.143 -4.419 1.00 0.00 O ATOM 0 H TYR A 9 -4.326 3.102 3.193 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.734 1.476 1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.152 3.713 0.425 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.076 2.348 0.199 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.699 0.153 -0.585 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.184 4.288 -1.623 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.922 -0.507 -2.625 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.418 3.625 -3.674 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.052 0.170 -4.427 1.00 0.00 H new ATOM 63 N ALA A 10 -4.353 -0.392 2.051 1.00 0.00 N ATOM 64 CA ALA A 10 -3.457 -1.526 2.410 1.00 0.00 C ATOM 65 C ALA A 10 -2.773 -1.925 1.108 1.00 0.00 C ATOM 66 O ALA A 10 -3.403 -2.430 0.203 1.00 0.00 O ATOM 67 CB ALA A 10 -4.284 -2.695 2.948 1.00 0.00 C ATOM 0 H ALA A 10 -5.338 -0.630 1.932 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.738 -1.252 3.182 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.621 -3.520 3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.831 -2.376 3.835 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.990 -3.023 2.185 1.00 0.00 H new ATOM 73 N VAL A 11 -1.516 -1.623 0.959 1.00 0.00 N ATOM 74 CA VAL A 11 -0.860 -1.908 -0.348 1.00 0.00 C ATOM 75 C VAL A 11 0.596 -2.349 -0.185 1.00 0.00 C ATOM 76 O VAL A 11 1.222 -2.100 0.822 1.00 0.00 O ATOM 77 CB VAL A 11 -0.894 -0.606 -1.134 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.379 -0.836 -2.539 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.332 -0.089 -1.189 1.00 0.00 C ATOM 0 H VAL A 11 -0.921 -1.198 1.671 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.384 -2.722 -0.849 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.259 0.130 -0.642 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.407 0.101 -3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.647 -1.202 -2.495 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.006 -1.574 -3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.362 0.844 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.966 -0.828 -1.679 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.695 0.086 -0.176 1.00 0.00 H new ATOM 89 N ARG A 12 1.151 -2.989 -1.192 1.00 0.00 N ATOM 90 CA ARG A 12 2.574 -3.419 -1.094 1.00 0.00 C ATOM 91 C ARG A 12 3.033 -4.037 -2.414 1.00 0.00 C ATOM 92 O ARG A 12 4.102 -3.743 -2.908 1.00 0.00 O ATOM 93 CB ARG A 12 2.714 -4.466 0.006 1.00 0.00 C ATOM 94 CG ARG A 12 3.787 -4.023 1.005 1.00 0.00 C ATOM 95 CD ARG A 12 5.172 -4.352 0.440 1.00 0.00 C ATOM 96 NE ARG A 12 6.211 -3.578 1.179 1.00 0.00 N ATOM 97 CZ ARG A 12 6.390 -2.308 0.921 1.00 0.00 C ATOM 98 NH1 ARG A 12 5.692 -1.722 -0.013 1.00 0.00 N ATOM 99 NH2 ARG A 12 7.272 -1.627 1.600 1.00 0.00 N ATOM 0 H ARG A 12 0.681 -3.227 -2.065 1.00 0.00 H new ATOM 0 HA ARG A 12 3.186 -2.546 -0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.761 -4.601 0.517 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.982 -5.430 -0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.704 -2.953 1.195 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.642 -4.528 1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.368 -5.421 0.530 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.210 -4.109 -0.622 1.00 0.00 H new ATOM 0 HE ARG A 12 6.783 -4.040 1.886 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.004 -2.254 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.835 -0.732 -0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.819 -2.085 2.329 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.414 -0.637 1.402 1.00 0.00 H new ATOM 195 N GLY A 18 1.078 -2.284 3.498 1.00 0.00 N ATOM 196 CA GLY A 18 1.122 -1.049 4.329 1.00 0.00 C ATOM 197 C GLY A 18 -0.152 -0.244 4.083 1.00 0.00 C ATOM 198 O GLY A 18 -0.530 0.007 2.956 1.00 0.00 O ATOM 0 HA2 GLY A 18 1.207 -1.307 5.385 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.999 -0.454 4.075 1.00 0.00 H new ATOM 202 N ILE A 19 -0.830 0.144 5.125 1.00 0.00 N ATOM 203 CA ILE A 19 -2.086 0.906 4.946 1.00 0.00 C ATOM 204 C ILE A 19 -1.809 2.407 4.916 1.00 0.00 C ATOM 205 O ILE A 19 -1.425 2.996 5.906 1.00 0.00 O ATOM 206 CB ILE A 19 -3.039 0.591 6.092 1.00 0.00 C ATOM 207 CG1 ILE A 19 -2.904 -0.889 6.448 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.475 0.893 5.649 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.115 -1.352 7.251 1.00 0.00 C ATOM 0 H ILE A 19 -0.565 -0.036 6.093 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.536 0.615 3.997 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.799 1.200 6.964 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.814 -1.482 5.538 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.993 -1.050 7.025 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.162 0.670 6.465 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.559 1.946 5.382 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.726 0.278 4.785 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.006 -2.408 7.498 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.186 -0.770 8.170 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.020 -1.209 6.660 1.00 0.00 H new ATOM 221 N TYR A 20 -2.031 3.038 3.797 1.00 0.00 N ATOM 222 CA TYR A 20 -1.811 4.506 3.730 1.00 0.00 C ATOM 223 C TYR A 20 -3.037 5.194 4.290 1.00 0.00 C ATOM 224 O TYR A 20 -3.943 4.557 4.790 1.00 0.00 O ATOM 225 CB TYR A 20 -1.657 4.971 2.290 1.00 0.00 C ATOM 226 CG TYR A 20 -0.671 4.092 1.560 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.587 3.843 2.119 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.014 3.529 0.328 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.504 3.029 1.445 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.099 2.713 -0.348 1.00 0.00 C ATOM 231 CZ TYR A 20 1.161 2.463 0.211 1.00 0.00 C ATOM 232 OH TYR A 20 2.063 1.659 -0.454 1.00 0.00 O ATOM 0 H TYR A 20 -2.353 2.603 2.932 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.907 4.746 4.290 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.623 4.943 1.786 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.317 6.006 2.269 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.850 4.279 3.071 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.985 3.723 -0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.475 2.837 1.876 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.364 2.277 -1.300 1.00 0.00 H new ATOM 0 HH TYR A 20 2.661 2.216 -0.995 1.00 0.00 H new ATOM 242 N ASN A 21 -3.063 6.489 4.203 1.00 0.00 N ATOM 243 CA ASN A 21 -4.201 7.264 4.717 1.00 0.00 C ATOM 244 C ASN A 21 -4.129 8.639 4.061 1.00 0.00 C ATOM 245 O ASN A 21 -3.931 9.645 4.712 1.00 0.00 O ATOM 246 CB ASN A 21 -3.999 7.375 6.205 1.00 0.00 C ATOM 247 CG ASN A 21 -4.874 8.490 6.783 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.564 9.048 7.816 1.00 0.00 O ATOM 249 ND2 ASN A 21 -5.961 8.842 6.152 1.00 0.00 N ATOM 0 H ASN A 21 -2.321 7.050 3.785 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.169 6.810 4.506 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.245 6.427 6.683 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.950 7.578 6.421 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.550 9.586 6.527 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.221 8.373 5.284 1.00 0.00 H new ATOM 256 N THR A 22 -4.241 8.683 2.762 1.00 0.00 N ATOM 257 CA THR A 22 -4.129 9.978 2.062 1.00 0.00 C ATOM 258 C THR A 22 -4.736 9.890 0.670 1.00 0.00 C ATOM 259 O THR A 22 -5.041 8.823 0.175 1.00 0.00 O ATOM 260 CB THR A 22 -2.649 10.331 1.919 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.929 9.810 3.026 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.486 11.844 1.867 1.00 0.00 C ATOM 0 H THR A 22 -4.405 7.875 2.162 1.00 0.00 H new ATOM 0 HA THR A 22 -4.660 10.736 2.637 1.00 0.00 H new ATOM 0 HB THR A 22 -2.260 9.897 0.998 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.155 10.382 3.212 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.430 12.093 1.765 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.036 12.240 1.013 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.875 12.284 2.785 1.00 0.00 H new ATOM 270 N TRP A 23 -4.863 11.009 0.017 1.00 0.00 N ATOM 271 CA TRP A 23 -5.374 11.004 -1.373 1.00 0.00 C ATOM 272 C TRP A 23 -4.208 10.614 -2.268 1.00 0.00 C ATOM 273 O TRP A 23 -4.287 9.717 -3.084 1.00 0.00 O ATOM 274 CB TRP A 23 -5.867 12.396 -1.751 1.00 0.00 C ATOM 275 CG TRP A 23 -6.295 12.400 -3.183 1.00 0.00 C ATOM 276 CD1 TRP A 23 -5.985 13.357 -4.088 1.00 0.00 C ATOM 277 CD2 TRP A 23 -7.102 11.417 -3.888 1.00 0.00 C ATOM 278 NE1 TRP A 23 -6.553 13.022 -5.305 1.00 0.00 N ATOM 279 CE2 TRP A 23 -7.252 11.833 -5.231 1.00 0.00 C ATOM 280 CE3 TRP A 23 -7.713 10.216 -3.492 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -7.983 11.081 -6.152 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -8.450 9.455 -4.415 1.00 0.00 C ATOM 283 CH2 TRP A 23 -8.585 9.887 -5.743 1.00 0.00 C ATOM 0 H TRP A 23 -4.633 11.930 0.391 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.206 10.308 -1.481 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.700 12.685 -1.110 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.075 13.129 -1.595 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.392 14.238 -3.893 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.466 13.584 -6.152 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.616 9.875 -2.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.083 11.419 -7.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.915 8.532 -4.100 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.153 9.298 -6.448 1.00 0.00 H new ATOM 294 N ASN A 24 -3.114 11.303 -2.093 1.00 0.00 N ATOM 295 CA ASN A 24 -1.900 11.023 -2.890 1.00 0.00 C ATOM 296 C ASN A 24 -1.398 9.620 -2.563 1.00 0.00 C ATOM 297 O ASN A 24 -1.321 8.767 -3.422 1.00 0.00 O ATOM 298 CB ASN A 24 -0.815 12.048 -2.554 1.00 0.00 C ATOM 299 CG ASN A 24 -1.103 13.357 -3.292 1.00 0.00 C ATOM 300 OD1 ASN A 24 -2.090 14.013 -3.026 1.00 0.00 O ATOM 301 ND2 ASN A 24 -0.277 13.768 -4.215 1.00 0.00 N ATOM 0 H ASN A 24 -3.015 12.061 -1.417 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.137 11.089 -3.952 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.786 12.223 -1.479 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.164 11.664 -2.841 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.461 14.639 -4.712 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.552 13.218 -4.439 1.00 0.00 H new ATOM 308 N GLU A 25 -1.070 9.369 -1.321 1.00 0.00 N ATOM 309 CA GLU A 25 -0.594 8.015 -0.942 1.00 0.00 C ATOM 310 C GLU A 25 -1.490 6.986 -1.617 1.00 0.00 C ATOM 311 O GLU A 25 -1.045 5.976 -2.120 1.00 0.00 O ATOM 312 CB GLU A 25 -0.708 7.849 0.572 1.00 0.00 C ATOM 313 CG GLU A 25 0.288 8.765 1.284 1.00 0.00 C ATOM 314 CD GLU A 25 1.640 8.723 0.567 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.140 7.631 0.352 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.151 9.783 0.245 1.00 0.00 O ATOM 0 H GLU A 25 -1.113 10.045 -0.558 1.00 0.00 H new ATOM 0 HA GLU A 25 0.443 7.881 -1.250 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.722 8.083 0.895 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.518 6.811 0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.092 9.786 1.302 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.407 8.451 2.321 1.00 0.00 H new ATOM 323 N CYS A 26 -2.760 7.259 -1.636 1.00 0.00 N ATOM 324 CA CYS A 26 -3.719 6.330 -2.274 1.00 0.00 C ATOM 325 C CYS A 26 -3.446 6.270 -3.769 1.00 0.00 C ATOM 326 O CYS A 26 -2.694 5.446 -4.251 1.00 0.00 O ATOM 327 CB CYS A 26 -5.135 6.847 -2.001 1.00 0.00 C ATOM 328 SG CYS A 26 -6.320 6.039 -3.105 1.00 0.00 S ATOM 0 H CYS A 26 -3.177 8.097 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.614 5.324 -1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.406 6.656 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.170 7.927 -2.146 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.458 4.794 -2.757 1.00 0.00 H new ATOM 334 N LYS A 27 -4.049 7.143 -4.493 1.00 0.00 N ATOM 335 CA LYS A 27 -3.858 7.191 -5.952 1.00 0.00 C ATOM 336 C LYS A 27 -2.368 7.112 -6.302 1.00 0.00 C ATOM 337 O LYS A 27 -1.959 6.321 -7.130 1.00 0.00 O ATOM 338 CB LYS A 27 -4.430 8.516 -6.397 1.00 0.00 C ATOM 339 CG LYS A 27 -5.839 8.307 -6.956 1.00 0.00 C ATOM 340 CD LYS A 27 -5.924 8.902 -8.363 1.00 0.00 C ATOM 341 CE LYS A 27 -6.891 8.074 -9.211 1.00 0.00 C ATOM 342 NZ LYS A 27 -6.312 7.870 -10.569 1.00 0.00 N ATOM 0 H LYS A 27 -4.687 7.849 -4.125 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.348 6.353 -6.447 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.461 9.210 -5.557 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.789 8.963 -7.157 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.076 7.244 -6.985 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.574 8.780 -6.305 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.263 9.937 -8.312 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.937 8.913 -8.825 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.076 7.111 -8.735 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.852 8.582 -9.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.007 8.154 -11.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.453 8.447 -10.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.072 6.866 -10.697 1.00 0.00 H new ATOM 356 N ASN A 28 -1.553 7.926 -5.686 1.00 0.00 N ATOM 357 CA ASN A 28 -0.095 7.890 -5.997 1.00 0.00 C ATOM 358 C ASN A 28 0.415 6.456 -5.869 1.00 0.00 C ATOM 359 O ASN A 28 1.056 5.935 -6.761 1.00 0.00 O ATOM 360 CB ASN A 28 0.667 8.791 -5.022 1.00 0.00 C ATOM 361 CG ASN A 28 2.119 8.935 -5.484 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.533 8.300 -6.433 1.00 0.00 O ATOM 363 ND2 ASN A 28 2.916 9.752 -4.848 1.00 0.00 N ATOM 0 H ASN A 28 -1.832 8.611 -4.984 1.00 0.00 H new ATOM 0 HA ASN A 28 0.065 8.247 -7.014 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.192 9.771 -4.970 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.634 8.367 -4.018 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.885 9.856 -5.149 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.569 10.286 -4.051 1.00 0.00 H new ATOM 370 N GLN A 29 0.137 5.809 -4.771 1.00 0.00 N ATOM 371 CA GLN A 29 0.611 4.409 -4.606 1.00 0.00 C ATOM 372 C GLN A 29 -0.141 3.505 -5.582 1.00 0.00 C ATOM 373 O GLN A 29 0.294 2.415 -5.894 1.00 0.00 O ATOM 374 CB GLN A 29 0.360 3.954 -3.170 1.00 0.00 C ATOM 375 CG GLN A 29 1.210 4.800 -2.219 1.00 0.00 C ATOM 376 CD GLN A 29 2.683 4.401 -2.354 1.00 0.00 C ATOM 377 OE1 GLN A 29 3.118 3.438 -1.756 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.472 5.104 -3.120 1.00 0.00 N ATOM 0 H GLN A 29 -0.394 6.187 -3.987 1.00 0.00 H new ATOM 0 HA GLN A 29 1.679 4.352 -4.815 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.696 4.057 -2.922 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.611 2.899 -3.061 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.087 5.858 -2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.876 4.656 -1.191 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.107 5.913 -3.623 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.454 4.844 -3.216 1.00 0.00 H new ATOM 387 N VAL A 30 -1.265 3.951 -6.072 1.00 0.00 N ATOM 388 CA VAL A 30 -2.040 3.119 -7.032 1.00 0.00 C ATOM 389 C VAL A 30 -2.911 4.018 -7.912 1.00 0.00 C ATOM 390 O VAL A 30 -4.089 4.189 -7.669 1.00 0.00 O ATOM 391 CB VAL A 30 -2.921 2.142 -6.258 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.038 1.083 -5.606 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.686 2.897 -5.171 1.00 0.00 C ATOM 0 H VAL A 30 -1.679 4.856 -5.848 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.352 2.562 -7.667 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.628 1.668 -6.939 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.661 0.381 -5.051 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.484 0.546 -6.376 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.337 1.564 -4.924 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.315 2.200 -4.618 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.979 3.367 -4.488 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.310 3.663 -5.631 1.00 0.00 H new ATOM 403 N ASP A 31 -2.338 4.584 -8.939 1.00 0.00 N ATOM 404 CA ASP A 31 -3.123 5.463 -9.851 1.00 0.00 C ATOM 405 C ASP A 31 -3.042 4.891 -11.269 1.00 0.00 C ATOM 406 O ASP A 31 -2.003 4.912 -11.899 1.00 0.00 O ATOM 407 CB ASP A 31 -2.535 6.875 -9.825 1.00 0.00 C ATOM 408 CG ASP A 31 -3.062 7.677 -11.017 1.00 0.00 C ATOM 409 OD1 ASP A 31 -2.611 7.422 -12.122 1.00 0.00 O ATOM 410 OD2 ASP A 31 -3.909 8.529 -10.805 1.00 0.00 O ATOM 0 H ASP A 31 -1.355 4.475 -9.187 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.164 5.507 -9.530 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.802 7.373 -8.893 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.447 6.826 -9.860 1.00 0.00 H new ATOM 415 N GLY A 32 -4.125 4.356 -11.765 1.00 0.00 N ATOM 416 CA GLY A 32 -4.102 3.757 -13.130 1.00 0.00 C ATOM 417 C GLY A 32 -3.784 2.268 -12.998 1.00 0.00 C ATOM 418 O GLY A 32 -4.616 1.428 -13.271 1.00 0.00 O ATOM 0 H GLY A 32 -5.023 4.308 -11.285 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.065 3.897 -13.622 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.353 4.251 -13.749 1.00 0.00 H new ATOM 422 N TYR A 33 -2.585 1.958 -12.557 1.00 0.00 N ATOM 423 CA TYR A 33 -2.148 0.537 -12.358 1.00 0.00 C ATOM 424 C TYR A 33 -2.987 -0.440 -13.185 1.00 0.00 C ATOM 425 O TYR A 33 -4.100 -0.772 -12.828 1.00 0.00 O ATOM 426 CB TYR A 33 -2.283 0.181 -10.880 1.00 0.00 C ATOM 427 CG TYR A 33 -3.580 0.740 -10.345 1.00 0.00 C ATOM 428 CD1 TYR A 33 -3.708 2.115 -10.135 1.00 0.00 C ATOM 429 CD2 TYR A 33 -4.654 -0.115 -10.058 1.00 0.00 C ATOM 430 CE1 TYR A 33 -4.906 2.641 -9.639 1.00 0.00 C ATOM 431 CE2 TYR A 33 -5.853 0.412 -9.562 1.00 0.00 C ATOM 432 CZ TYR A 33 -5.979 1.790 -9.352 1.00 0.00 C ATOM 433 OH TYR A 33 -7.161 2.308 -8.862 1.00 0.00 O ATOM 0 H TYR A 33 -1.874 2.650 -12.321 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.112 0.452 -12.688 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.261 -0.901 -10.752 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.441 0.586 -10.319 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.881 2.773 -10.356 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.557 -1.178 -10.219 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.003 3.704 -9.478 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.681 -0.245 -9.341 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.802 1.581 -8.718 1.00 0.00 H new ATOM 443 N GLY A 34 -2.458 -0.922 -14.273 1.00 0.00 N ATOM 444 CA GLY A 34 -3.230 -1.890 -15.101 1.00 0.00 C ATOM 445 C GLY A 34 -3.756 -3.009 -14.201 1.00 0.00 C ATOM 446 O GLY A 34 -4.721 -3.675 -14.518 1.00 0.00 O ATOM 0 H GLY A 34 -1.529 -0.690 -14.624 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.059 -1.384 -15.596 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.596 -2.304 -15.885 1.00 0.00 H new ATOM 450 N GLY A 35 -3.126 -3.218 -13.077 1.00 0.00 N ATOM 451 CA GLY A 35 -3.581 -4.289 -12.145 1.00 0.00 C ATOM 452 C GLY A 35 -2.682 -4.291 -10.907 1.00 0.00 C ATOM 453 O GLY A 35 -2.002 -5.256 -10.621 1.00 0.00 O ATOM 0 H GLY A 35 -2.312 -2.690 -12.763 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.618 -4.120 -11.856 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.542 -5.259 -12.640 1.00 0.00 H new ATOM 457 N ALA A 36 -2.670 -3.211 -10.176 1.00 0.00 N ATOM 458 CA ALA A 36 -1.811 -3.134 -8.959 1.00 0.00 C ATOM 459 C ALA A 36 -2.419 -3.952 -7.832 1.00 0.00 C ATOM 460 O ALA A 36 -3.617 -4.143 -7.762 1.00 0.00 O ATOM 461 CB ALA A 36 -1.728 -1.688 -8.474 1.00 0.00 C ATOM 0 H ALA A 36 -3.220 -2.374 -10.369 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.824 -3.516 -9.220 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.099 -1.638 -7.585 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.298 -1.065 -9.258 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.728 -1.327 -8.232 1.00 0.00 H new ATOM 467 N ILE A 37 -1.608 -4.389 -6.914 1.00 0.00 N ATOM 468 CA ILE A 37 -2.155 -5.135 -5.762 1.00 0.00 C ATOM 469 C ILE A 37 -2.535 -4.114 -4.705 1.00 0.00 C ATOM 470 O ILE A 37 -1.765 -3.229 -4.390 1.00 0.00 O ATOM 471 CB ILE A 37 -1.109 -6.102 -5.182 1.00 0.00 C ATOM 472 CG1 ILE A 37 -1.828 -7.362 -4.709 1.00 0.00 C ATOM 473 CG2 ILE A 37 -0.391 -5.470 -3.982 1.00 0.00 C ATOM 474 CD1 ILE A 37 -2.896 -6.968 -3.683 1.00 0.00 C ATOM 0 H ILE A 37 -0.596 -4.261 -6.915 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.015 -5.725 -6.078 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.373 -6.333 -5.952 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.288 -7.873 -5.555 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.116 -8.058 -4.264 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.344 -6.171 -3.587 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.112 -4.556 -4.299 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.119 -5.233 -3.206 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.416 -7.862 -3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.421 -6.474 -2.835 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.611 -6.287 -4.145 1.00 0.00 H new ATOM 486 N TYR A 38 -3.683 -4.224 -4.138 1.00 0.00 N ATOM 487 CA TYR A 38 -4.033 -3.243 -3.098 1.00 0.00 C ATOM 488 C TYR A 38 -5.379 -3.549 -2.454 1.00 0.00 C ATOM 489 O TYR A 38 -6.251 -4.164 -3.037 1.00 0.00 O ATOM 490 CB TYR A 38 -4.074 -1.861 -3.729 1.00 0.00 C ATOM 491 CG TYR A 38 -5.195 -1.782 -4.748 1.00 0.00 C ATOM 492 CD1 TYR A 38 -6.539 -1.828 -4.344 1.00 0.00 C ATOM 493 CD2 TYR A 38 -4.884 -1.649 -6.106 1.00 0.00 C ATOM 494 CE1 TYR A 38 -7.561 -1.743 -5.295 1.00 0.00 C ATOM 495 CE2 TYR A 38 -5.907 -1.565 -7.057 1.00 0.00 C ATOM 496 CZ TYR A 38 -7.246 -1.613 -6.652 1.00 0.00 C ATOM 497 OH TYR A 38 -8.256 -1.531 -7.589 1.00 0.00 O ATOM 0 H TYR A 38 -4.385 -4.935 -4.342 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.278 -3.290 -2.313 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.221 -1.105 -2.957 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.120 -1.645 -4.210 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.784 -1.929 -3.297 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.852 -1.611 -6.421 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.594 -1.778 -4.982 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.663 -1.463 -8.104 1.00 0.00 H new ATOM 0 HH TYR A 38 -9.044 -1.111 -7.185 1.00 0.00 H new ATOM 507 N LYS A 39 -5.549 -3.082 -1.250 1.00 0.00 N ATOM 508 CA LYS A 39 -6.825 -3.278 -0.521 1.00 0.00 C ATOM 509 C LYS A 39 -7.275 -1.910 -0.014 1.00 0.00 C ATOM 510 O LYS A 39 -6.988 -1.519 1.105 1.00 0.00 O ATOM 511 CB LYS A 39 -6.608 -4.227 0.661 1.00 0.00 C ATOM 512 CG LYS A 39 -6.934 -5.658 0.231 1.00 0.00 C ATOM 513 CD LYS A 39 -5.852 -6.162 -0.725 1.00 0.00 C ATOM 514 CE LYS A 39 -5.200 -7.418 -0.144 1.00 0.00 C ATOM 515 NZ LYS A 39 -3.722 -7.339 -0.321 1.00 0.00 N ATOM 0 H LYS A 39 -4.840 -2.562 -0.732 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.580 -3.714 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.576 -4.166 1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.242 -3.934 1.498 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.993 -6.307 1.105 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.908 -5.690 -0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.288 -6.383 -1.699 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.100 -5.388 -0.880 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.446 -7.512 0.914 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.589 -8.306 -0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.363 -8.257 -0.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.495 -6.604 -1.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.276 -7.101 0.588 1.00 0.00 H new ATOM 529 N LYS A 40 -7.954 -1.164 -0.841 1.00 0.00 N ATOM 530 CA LYS A 40 -8.403 0.188 -0.425 1.00 0.00 C ATOM 531 C LYS A 40 -9.229 0.078 0.848 1.00 0.00 C ATOM 532 O LYS A 40 -9.881 -0.918 1.088 1.00 0.00 O ATOM 533 CB LYS A 40 -9.247 0.812 -1.532 1.00 0.00 C ATOM 534 CG LYS A 40 -8.764 2.237 -1.765 1.00 0.00 C ATOM 535 CD LYS A 40 -9.925 3.210 -1.568 1.00 0.00 C ATOM 536 CE LYS A 40 -11.063 2.854 -2.528 1.00 0.00 C ATOM 537 NZ LYS A 40 -11.931 4.048 -2.734 1.00 0.00 N ATOM 0 H LYS A 40 -8.216 -1.436 -1.788 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.533 0.818 -0.239 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.160 0.228 -2.449 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.300 0.810 -1.251 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.955 2.475 -1.074 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.361 2.335 -2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.278 3.167 -0.538 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.591 4.232 -1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.657 2.518 -3.482 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.650 2.030 -2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.704 3.807 -3.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -12.329 4.350 -1.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.366 4.822 -3.138 1.00 0.00 H new ATOM 551 N PHE A 41 -9.201 1.083 1.677 1.00 0.00 N ATOM 552 CA PHE A 41 -9.982 0.997 2.932 1.00 0.00 C ATOM 553 C PHE A 41 -10.277 2.376 3.503 1.00 0.00 C ATOM 554 O PHE A 41 -9.635 3.361 3.187 1.00 0.00 O ATOM 555 CB PHE A 41 -9.193 0.198 3.947 1.00 0.00 C ATOM 556 CG PHE A 41 -9.724 -1.207 3.938 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.048 -1.444 4.316 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.910 -2.266 3.526 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.561 -2.741 4.286 1.00 0.00 C ATOM 560 CE2 PHE A 41 -9.421 -3.568 3.501 1.00 0.00 C ATOM 561 CZ PHE A 41 -10.748 -3.806 3.880 1.00 0.00 C ATOM 0 H PHE A 41 -8.677 1.948 1.540 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.933 0.511 2.711 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.132 0.207 3.699 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.292 0.637 4.940 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.675 -0.623 4.632 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.889 -2.079 3.228 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.585 -2.923 4.576 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.792 -4.389 3.190 1.00 0.00 H new ATOM 0 HZ PHE A 41 -11.144 -4.811 3.859 1.00 0.00 H new ATOM 571 N ASN A 42 -11.252 2.433 4.361 1.00 0.00 N ATOM 572 CA ASN A 42 -11.630 3.712 4.998 1.00 0.00 C ATOM 573 C ASN A 42 -11.707 3.480 6.503 1.00 0.00 C ATOM 574 O ASN A 42 -12.605 3.950 7.174 1.00 0.00 O ATOM 575 CB ASN A 42 -12.994 4.125 4.468 1.00 0.00 C ATOM 576 CG ASN A 42 -13.421 5.449 5.105 1.00 0.00 C ATOM 577 OD1 ASN A 42 -12.910 6.495 4.756 1.00 0.00 O ATOM 578 ND2 ASN A 42 -14.342 5.452 6.030 1.00 0.00 N ATOM 0 H ASN A 42 -11.811 1.630 4.650 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.904 4.495 4.780 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.956 4.229 3.384 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.729 3.351 4.689 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -14.632 6.331 6.458 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -14.772 4.575 6.324 1.00 0.00 H new ATOM 585 N SER A 43 -10.774 2.739 7.031 1.00 0.00 N ATOM 586 CA SER A 43 -10.783 2.445 8.482 1.00 0.00 C ATOM 587 C SER A 43 -9.609 1.524 8.805 1.00 0.00 C ATOM 588 O SER A 43 -9.674 0.326 8.614 1.00 0.00 O ATOM 589 CB SER A 43 -12.096 1.755 8.852 1.00 0.00 C ATOM 590 OG SER A 43 -12.916 2.662 9.578 1.00 0.00 O ATOM 0 H SER A 43 -10.001 2.323 6.511 1.00 0.00 H new ATOM 0 HA SER A 43 -10.692 3.370 9.051 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.612 1.422 7.951 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.897 0.867 9.452 1.00 0.00 H new ATOM 0 HG SER A 43 -13.112 3.444 9.020 1.00 0.00 H new ATOM 596 N TYR A 44 -8.536 2.087 9.281 1.00 0.00 N ATOM 597 CA TYR A 44 -7.327 1.281 9.624 1.00 0.00 C ATOM 598 C TYR A 44 -7.728 -0.080 10.209 1.00 0.00 C ATOM 599 O TYR A 44 -7.005 -1.049 10.096 1.00 0.00 O ATOM 600 CB TYR A 44 -6.501 2.051 10.657 1.00 0.00 C ATOM 601 CG TYR A 44 -5.032 1.889 10.357 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.570 0.726 9.734 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.130 2.901 10.706 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.207 0.572 9.458 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.766 2.749 10.431 1.00 0.00 C ATOM 606 CZ TYR A 44 -2.304 1.585 9.808 1.00 0.00 C ATOM 607 OH TYR A 44 -0.958 1.434 9.538 1.00 0.00 O ATOM 0 H TYR A 44 -8.441 3.088 9.451 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.745 1.110 8.719 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.771 3.107 10.639 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.720 1.683 11.659 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.266 -0.055 9.465 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.487 3.799 11.188 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.851 -0.326 8.976 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.070 3.530 10.700 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.472 2.228 9.844 1.00 0.00 H new ATOM 617 N GLU A 45 -8.867 -0.160 10.841 1.00 0.00 N ATOM 618 CA GLU A 45 -9.305 -1.455 11.443 1.00 0.00 C ATOM 619 C GLU A 45 -9.648 -2.468 10.345 1.00 0.00 C ATOM 620 O GLU A 45 -9.311 -3.633 10.442 1.00 0.00 O ATOM 621 CB GLU A 45 -10.538 -1.216 12.317 1.00 0.00 C ATOM 622 CG GLU A 45 -10.134 -0.421 13.560 1.00 0.00 C ATOM 623 CD GLU A 45 -10.222 -1.323 14.792 1.00 0.00 C ATOM 624 OE1 GLU A 45 -11.327 -1.561 15.249 1.00 0.00 O ATOM 625 OE2 GLU A 45 -9.182 -1.761 15.257 1.00 0.00 O ATOM 0 H GLU A 45 -9.516 0.617 10.968 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.492 -1.855 12.048 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.296 -0.671 11.754 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.980 -2.168 12.609 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.119 -0.039 13.447 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.788 0.443 13.681 1.00 0.00 H new ATOM 632 N GLN A 46 -10.305 -2.046 9.299 1.00 0.00 N ATOM 633 CA GLN A 46 -10.646 -2.991 8.219 1.00 0.00 C ATOM 634 C GLN A 46 -9.377 -3.295 7.452 1.00 0.00 C ATOM 635 O GLN A 46 -8.975 -4.433 7.289 1.00 0.00 O ATOM 636 CB GLN A 46 -11.682 -2.356 7.292 1.00 0.00 C ATOM 637 CG GLN A 46 -12.929 -1.982 8.096 1.00 0.00 C ATOM 638 CD GLN A 46 -14.032 -1.514 7.145 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.192 -0.331 6.916 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.807 -2.398 6.578 1.00 0.00 N ATOM 0 H GLN A 46 -10.617 -1.086 9.153 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.067 -3.910 8.628 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.264 -1.469 6.816 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -11.946 -3.051 6.495 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.273 -2.840 8.673 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.691 -1.193 8.809 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.673 -3.391 6.770 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.546 -2.096 5.943 1.00 0.00 H new ATOM 649 N ALA A 47 -8.732 -2.270 7.005 1.00 0.00 N ATOM 650 CA ALA A 47 -7.464 -2.452 6.271 1.00 0.00 C ATOM 651 C ALA A 47 -6.539 -3.314 7.120 1.00 0.00 C ATOM 652 O ALA A 47 -5.969 -4.285 6.660 1.00 0.00 O ATOM 653 CB ALA A 47 -6.821 -1.082 6.034 1.00 0.00 C ATOM 0 H ALA A 47 -9.032 -1.301 7.117 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.644 -2.934 5.310 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.884 -1.209 5.492 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.497 -0.459 5.448 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.624 -0.602 6.993 1.00 0.00 H new ATOM 659 N LYS A 48 -6.391 -2.961 8.365 1.00 0.00 N ATOM 660 CA LYS A 48 -5.509 -3.748 9.272 1.00 0.00 C ATOM 661 C LYS A 48 -5.928 -5.213 9.243 1.00 0.00 C ATOM 662 O LYS A 48 -5.190 -6.074 8.805 1.00 0.00 O ATOM 663 CB LYS A 48 -5.637 -3.219 10.700 1.00 0.00 C ATOM 664 CG LYS A 48 -4.742 -1.991 10.871 1.00 0.00 C ATOM 665 CD LYS A 48 -3.507 -2.371 11.686 1.00 0.00 C ATOM 666 CE LYS A 48 -2.405 -2.849 10.740 1.00 0.00 C ATOM 667 NZ LYS A 48 -1.076 -2.630 11.377 1.00 0.00 N ATOM 0 H LYS A 48 -6.845 -2.156 8.797 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.476 -3.654 8.939 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.674 -2.959 10.911 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.351 -3.993 11.413 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.443 -1.607 9.896 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.291 -1.194 11.373 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.160 -1.514 12.263 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.756 -3.156 12.400 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.541 -3.906 10.510 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.461 -2.308 9.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.325 -2.955 10.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.948 -1.617 11.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.025 -3.165 12.267 1.00 0.00 H new ATOM 681 N SER A 49 -7.107 -5.504 9.713 1.00 0.00 N ATOM 682 CA SER A 49 -7.578 -6.912 9.721 1.00 0.00 C ATOM 683 C SER A 49 -7.227 -7.582 8.392 1.00 0.00 C ATOM 684 O SER A 49 -6.887 -8.748 8.347 1.00 0.00 O ATOM 685 CB SER A 49 -9.092 -6.936 9.924 1.00 0.00 C ATOM 686 OG SER A 49 -9.408 -7.840 10.974 1.00 0.00 O ATOM 0 H SER A 49 -7.766 -4.824 10.093 1.00 0.00 H new ATOM 0 HA SER A 49 -7.092 -7.453 10.533 1.00 0.00 H new ATOM 0 HB2 SER A 49 -9.454 -5.937 10.167 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.590 -7.241 9.003 1.00 0.00 H new ATOM 0 HG SER A 49 -10.378 -7.858 11.109 1.00 0.00 H new ATOM 692 N PHE A 50 -7.302 -6.859 7.308 1.00 0.00 N ATOM 693 CA PHE A 50 -6.968 -7.466 5.991 1.00 0.00 C ATOM 694 C PHE A 50 -5.454 -7.598 5.864 1.00 0.00 C ATOM 695 O PHE A 50 -4.948 -8.520 5.254 1.00 0.00 O ATOM 696 CB PHE A 50 -7.497 -6.579 4.865 1.00 0.00 C ATOM 697 CG PHE A 50 -8.221 -7.438 3.856 1.00 0.00 C ATOM 698 CD1 PHE A 50 -7.741 -8.719 3.559 1.00 0.00 C ATOM 699 CD2 PHE A 50 -9.374 -6.958 3.224 1.00 0.00 C ATOM 700 CE1 PHE A 50 -8.413 -9.519 2.627 1.00 0.00 C ATOM 701 CE2 PHE A 50 -10.047 -7.759 2.294 1.00 0.00 C ATOM 702 CZ PHE A 50 -9.567 -9.039 1.995 1.00 0.00 C ATOM 0 H PHE A 50 -7.579 -5.878 7.278 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.429 -8.451 5.920 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.171 -5.823 5.267 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -6.674 -6.049 4.386 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.853 -9.090 4.049 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.744 -5.970 3.454 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.041 -10.506 2.395 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -10.937 -7.389 1.807 1.00 0.00 H new ATOM 0 HZ PHE A 50 -10.086 -9.657 1.277 1.00 0.00 H new ATOM 712 N LEU A 51 -4.721 -6.679 6.429 1.00 0.00 N ATOM 713 CA LEU A 51 -3.255 -6.741 6.339 1.00 0.00 C ATOM 714 C LEU A 51 -2.767 -8.134 6.748 1.00 0.00 C ATOM 715 O LEU A 51 -2.739 -9.048 5.949 1.00 0.00 O ATOM 716 CB LEU A 51 -2.666 -5.686 7.273 1.00 0.00 C ATOM 717 CG LEU A 51 -2.961 -4.258 6.772 1.00 0.00 C ATOM 718 CD1 LEU A 51 -1.774 -3.358 7.109 1.00 0.00 C ATOM 719 CD2 LEU A 51 -3.183 -4.233 5.256 1.00 0.00 C ATOM 0 H LEU A 51 -5.089 -5.884 6.952 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.936 -6.549 5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.079 -5.814 8.274 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.588 -5.829 7.352 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.869 -3.905 7.261 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.974 -2.346 6.758 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.622 -3.345 8.188 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.877 -3.741 6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.389 -3.212 4.935 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.289 -4.599 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.030 -4.871 5.002 1.00 0.00 H new ATOM 731 N GLY A 52 -2.381 -8.307 7.984 1.00 0.00 N ATOM 732 CA GLY A 52 -1.898 -9.641 8.432 1.00 0.00 C ATOM 733 C GLY A 52 -2.397 -9.921 9.850 1.00 0.00 C ATOM 734 O GLY A 52 -1.854 -10.748 10.554 1.00 0.00 O ATOM 0 H GLY A 52 -2.380 -7.581 8.701 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.254 -10.415 7.752 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.809 -9.671 8.407 1.00 0.00 H new