USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 299 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 6 SER OG : rot 0:sc= 0.77 USER MOD Set 1.2: A 39 ASN : amide:sc= -0.34 K(o=0.43,f=-3.3!) USER MOD Set 2.1: A 2 LYS NZ :NH3+ 135:sc= 1.23 (180deg=-0.111) USER MOD Set 2.2: A 27 TYR OH : rot 166:sc= 1.02 USER MOD Single : A 1 ASP N :NH3+ -132:sc= 1.1 (180deg=0.201) USER MOD Single : A 13 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.27) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 120:sc= 0.189 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.96 X(o=-0.96,f=-0.76) USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.395) USER MOD Single : A 28 LYS NZ :NH3+ -127:sc= 1.23 (180deg=-0.228) USER MOD Single : A 31 HIS : no HE2:sc= -2.07 K(o=-2.1,f=-5.1!) USER MOD Single : A 34 SER OG : rot -19:sc= 0.677 USER MOD Single : A 37 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.13) USER MOD Single : A 44 THR OG1 : rot 27:sc= 0.616 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.683 1.267 -0.546 1.00 0.00 N ATOM 2 CA ASP A 1 1.881 1.227 -1.427 1.00 0.00 C ATOM 3 C ASP A 1 2.452 -0.205 -1.418 1.00 0.00 C ATOM 4 O ASP A 1 2.446 -0.849 -0.389 1.00 0.00 O ATOM 5 CB ASP A 1 2.921 2.202 -0.875 1.00 0.00 C ATOM 6 CG ASP A 1 3.226 1.771 0.564 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.333 1.988 1.369 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.304 1.250 0.757 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.098 1.741 -1.043 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.399 0.297 -0.301 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.909 1.791 0.323 1.00 0.00 H new ATOM 0 HA ASP A 1 1.620 1.508 -2.447 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.826 2.184 -1.482 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.542 3.224 -0.899 1.00 0.00 H new ATOM 15 N LYS A 2 2.935 -0.661 -2.543 1.00 0.00 N ATOM 16 CA LYS A 2 3.505 -2.050 -2.604 1.00 0.00 C ATOM 17 C LYS A 2 5.004 -1.986 -2.937 1.00 0.00 C ATOM 18 O LYS A 2 5.369 -1.545 -4.011 1.00 0.00 O ATOM 19 CB LYS A 2 2.789 -2.867 -3.707 1.00 0.00 C ATOM 20 CG LYS A 2 3.018 -4.395 -3.457 1.00 0.00 C ATOM 21 CD LYS A 2 1.863 -4.927 -2.569 1.00 0.00 C ATOM 22 CE LYS A 2 0.641 -5.210 -3.484 1.00 0.00 C ATOM 23 NZ LYS A 2 0.853 -6.507 -4.210 1.00 0.00 N ATOM 0 H LYS A 2 2.962 -0.140 -3.420 1.00 0.00 H new ATOM 0 HA LYS A 2 3.359 -2.528 -1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.722 -2.643 -3.705 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.172 -2.587 -4.688 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.047 -4.934 -4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.978 -4.559 -2.968 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.169 -5.836 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.604 -4.196 -1.803 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.270 -5.259 -2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.512 -4.397 -4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.020 -7.071 -4.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.100 -6.313 -5.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.626 -7.036 -3.757 1.00 0.00 H new ATOM 37 N LEU A 3 5.842 -2.421 -2.034 1.00 0.00 N ATOM 38 CA LEU A 3 7.318 -2.389 -2.301 1.00 0.00 C ATOM 39 C LEU A 3 7.663 -3.545 -3.254 1.00 0.00 C ATOM 40 O LEU A 3 7.531 -4.698 -2.888 1.00 0.00 O ATOM 41 CB LEU A 3 8.046 -2.545 -0.954 1.00 0.00 C ATOM 42 CG LEU A 3 9.592 -2.528 -1.101 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.076 -1.217 -1.668 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.192 -2.717 0.269 1.00 0.00 C ATOM 0 H LEU A 3 5.574 -2.797 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 3 7.625 -1.452 -2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.740 -1.740 -0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.740 -3.481 -0.487 1.00 0.00 H new ATOM 0 HG LEU A 3 9.892 -3.324 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.162 -1.238 -1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.633 -1.060 -2.652 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.783 -0.403 -1.005 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.279 -2.709 0.194 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.867 -1.908 0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.864 -3.671 0.682 1.00 0.00 H new ATOM 56 N ILE A 4 8.103 -3.221 -4.439 1.00 0.00 N ATOM 57 CA ILE A 4 8.449 -4.307 -5.415 1.00 0.00 C ATOM 58 C ILE A 4 9.981 -4.449 -5.550 1.00 0.00 C ATOM 59 O ILE A 4 10.467 -5.422 -6.093 1.00 0.00 O ATOM 60 CB ILE A 4 7.746 -3.964 -6.771 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.264 -2.642 -7.370 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.245 -3.893 -6.603 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.113 -3.008 -8.562 1.00 0.00 C ATOM 0 H ILE A 4 8.238 -2.268 -4.775 1.00 0.00 H new ATOM 0 HA ILE A 4 8.093 -5.277 -5.069 1.00 0.00 H new ATOM 0 HB ILE A 4 7.990 -4.770 -7.463 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.434 -2.001 -7.668 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.847 -2.087 -6.635 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.783 -3.653 -7.561 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.872 -4.855 -6.251 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.996 -3.120 -5.876 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.504 -2.101 -9.022 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.942 -3.638 -8.239 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.507 -3.550 -9.288 1.00 0.00 H new ATOM 75 N GLY A 5 10.711 -3.485 -5.054 1.00 0.00 N ATOM 76 CA GLY A 5 12.210 -3.548 -5.134 1.00 0.00 C ATOM 77 C GLY A 5 12.808 -2.390 -4.328 1.00 0.00 C ATOM 78 O GLY A 5 12.102 -1.520 -3.859 1.00 0.00 O ATOM 0 H GLY A 5 10.338 -2.654 -4.595 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.567 -4.501 -4.743 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.533 -3.488 -6.173 1.00 0.00 H new ATOM 82 N SER A 6 14.100 -2.369 -4.176 1.00 0.00 N ATOM 83 CA SER A 6 14.778 -1.284 -3.401 1.00 0.00 C ATOM 84 C SER A 6 15.235 -0.181 -4.376 1.00 0.00 C ATOM 85 O SER A 6 15.066 -0.289 -5.577 1.00 0.00 O ATOM 86 CB SER A 6 16.010 -1.887 -2.662 1.00 0.00 C ATOM 87 OG SER A 6 15.936 -1.589 -1.267 1.00 0.00 O ATOM 0 H SER A 6 14.732 -3.070 -4.562 1.00 0.00 H new ATOM 0 HA SER A 6 14.093 -0.855 -2.670 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.041 -2.966 -2.811 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.931 -1.481 -3.081 1.00 0.00 H new ATOM 0 HG SER A 6 15.125 -1.070 -1.086 1.00 0.00 H new ATOM 93 N CYS A 7 15.804 0.872 -3.845 1.00 0.00 N ATOM 94 CA CYS A 7 16.270 1.967 -4.749 1.00 0.00 C ATOM 95 C CYS A 7 17.694 2.390 -4.357 1.00 0.00 C ATOM 96 O CYS A 7 18.053 3.542 -4.392 1.00 0.00 O ATOM 97 CB CYS A 7 15.261 3.108 -4.632 1.00 0.00 C ATOM 98 SG CYS A 7 15.319 4.354 -5.946 1.00 0.00 S ATOM 0 H CYS A 7 15.964 1.020 -2.848 1.00 0.00 H new ATOM 0 HA CYS A 7 16.320 1.645 -5.789 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.259 2.680 -4.608 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.417 3.608 -3.676 1.00 0.00 H new ATOM 103 N VAL A 8 18.487 1.418 -3.997 1.00 0.00 N ATOM 104 CA VAL A 8 19.905 1.673 -3.585 1.00 0.00 C ATOM 105 C VAL A 8 20.867 0.774 -4.389 1.00 0.00 C ATOM 106 O VAL A 8 21.057 -0.382 -4.051 1.00 0.00 O ATOM 107 CB VAL A 8 20.038 1.373 -2.056 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.353 1.899 -1.533 1.00 0.00 C ATOM 109 CG2 VAL A 8 18.910 1.995 -1.272 1.00 0.00 C ATOM 0 H VAL A 8 18.210 0.437 -3.969 1.00 0.00 H new ATOM 0 HA VAL A 8 20.166 2.712 -3.785 1.00 0.00 H new ATOM 0 HB VAL A 8 19.995 0.291 -1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.433 1.684 -0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.174 1.417 -2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.402 2.976 -1.690 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.034 1.767 -0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 8 18.921 3.076 -1.414 1.00 0.00 H new ATOM 0 HG23 VAL A 8 17.959 1.593 -1.621 1.00 0.00 H new ATOM 119 N TRP A 9 21.441 1.292 -5.443 1.00 0.00 N ATOM 120 CA TRP A 9 22.395 0.470 -6.265 1.00 0.00 C ATOM 121 C TRP A 9 23.443 -0.223 -5.369 1.00 0.00 C ATOM 122 O TRP A 9 24.374 0.399 -4.892 1.00 0.00 O ATOM 123 CB TRP A 9 23.139 1.357 -7.297 1.00 0.00 C ATOM 124 CG TRP A 9 24.072 0.414 -8.080 1.00 0.00 C ATOM 125 CD1 TRP A 9 25.415 0.299 -7.892 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.688 -0.446 -9.044 1.00 0.00 C ATOM 127 NE1 TRP A 9 25.754 -0.634 -8.763 1.00 0.00 N ATOM 128 CE2 TRP A 9 24.790 -1.150 -9.509 1.00 0.00 C ATOM 129 CE3 TRP A 9 22.427 -0.693 -9.576 1.00 0.00 C ATOM 130 CZ2 TRP A 9 24.636 -2.105 -10.510 1.00 0.00 C ATOM 131 CZ3 TRP A 9 22.266 -1.648 -10.577 1.00 0.00 C ATOM 132 CH2 TRP A 9 23.373 -2.355 -11.046 1.00 0.00 C ATOM 0 H TRP A 9 21.295 2.246 -5.774 1.00 0.00 H new ATOM 0 HA TRP A 9 21.804 -0.284 -6.785 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.434 1.851 -7.966 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.708 2.141 -6.798 1.00 0.00 H new ATOM 0 HD1 TRP A 9 26.047 0.837 -7.201 1.00 0.00 H new ATOM 0 HE1 TRP A 9 26.721 -0.945 -8.857 1.00 0.00 H new ATOM 0 HE3 TRP A 9 21.571 -0.143 -9.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 25.494 -2.652 -10.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 21.286 -1.841 -10.989 1.00 0.00 H new ATOM 0 HH2 TRP A 9 23.252 -3.095 -11.823 1.00 0.00 H new ATOM 143 N GLY A 10 23.278 -1.501 -5.165 1.00 0.00 N ATOM 144 CA GLY A 10 24.233 -2.263 -4.307 1.00 0.00 C ATOM 145 C GLY A 10 23.519 -3.455 -3.667 1.00 0.00 C ATOM 146 O GLY A 10 24.128 -4.474 -3.413 1.00 0.00 O ATOM 0 H GLY A 10 22.517 -2.055 -5.558 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.075 -2.611 -4.905 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.639 -1.612 -3.533 1.00 0.00 H new ATOM 150 N ALA A 11 22.244 -3.310 -3.421 1.00 0.00 N ATOM 151 CA ALA A 11 21.478 -4.442 -2.795 1.00 0.00 C ATOM 152 C ALA A 11 20.951 -5.384 -3.896 1.00 0.00 C ATOM 153 O ALA A 11 20.816 -4.988 -5.039 1.00 0.00 O ATOM 154 CB ALA A 11 20.322 -3.861 -2.020 1.00 0.00 C ATOM 0 H ALA A 11 21.700 -2.471 -3.621 1.00 0.00 H new ATOM 0 HA ALA A 11 22.125 -5.012 -2.128 1.00 0.00 H new ATOM 0 HB1 ALA A 11 19.752 -4.667 -1.557 1.00 0.00 H new ATOM 0 HB2 ALA A 11 20.701 -3.194 -1.246 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.675 -3.302 -2.696 1.00 0.00 H new ATOM 160 N VAL A 12 20.628 -6.599 -3.538 1.00 0.00 N ATOM 161 CA VAL A 12 20.116 -7.562 -4.566 1.00 0.00 C ATOM 162 C VAL A 12 18.606 -7.391 -4.841 1.00 0.00 C ATOM 163 O VAL A 12 17.862 -8.349 -4.889 1.00 0.00 O ATOM 164 CB VAL A 12 20.436 -9.014 -4.065 1.00 0.00 C ATOM 165 CG1 VAL A 12 21.932 -9.204 -3.992 1.00 0.00 C ATOM 166 CG2 VAL A 12 19.842 -9.267 -2.699 1.00 0.00 C ATOM 0 H VAL A 12 20.694 -6.967 -2.589 1.00 0.00 H new ATOM 0 HA VAL A 12 20.612 -7.364 -5.516 1.00 0.00 H new ATOM 0 HB VAL A 12 19.997 -9.719 -4.771 1.00 0.00 H new ATOM 0 HG11 VAL A 12 22.154 -10.213 -3.644 1.00 0.00 H new ATOM 0 HG12 VAL A 12 22.366 -9.058 -4.981 1.00 0.00 H new ATOM 0 HG13 VAL A 12 22.357 -8.479 -3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 12 20.081 -10.281 -2.380 1.00 0.00 H new ATOM 0 HG22 VAL A 12 20.256 -8.555 -1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 12 18.760 -9.147 -2.745 1.00 0.00 H new ATOM 176 N ASN A 13 18.185 -6.164 -4.998 1.00 0.00 N ATOM 177 CA ASN A 13 16.735 -5.905 -5.278 1.00 0.00 C ATOM 178 C ASN A 13 16.511 -4.500 -5.839 1.00 0.00 C ATOM 179 O ASN A 13 15.413 -4.003 -5.752 1.00 0.00 O ATOM 180 CB ASN A 13 15.925 -6.089 -3.957 1.00 0.00 C ATOM 181 CG ASN A 13 15.165 -7.416 -4.001 1.00 0.00 C ATOM 182 OD1 ASN A 13 14.412 -7.668 -4.915 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.305 -8.297 -3.058 1.00 0.00 N ATOM 0 H ASN A 13 18.774 -5.333 -4.946 1.00 0.00 H new ATOM 0 HA ASN A 13 16.394 -6.615 -6.031 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.599 -6.073 -3.100 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.226 -5.262 -3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.787 -9.175 -3.099 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.933 -8.111 -2.276 1.00 0.00 H new ATOM 190 N TYR A 14 17.511 -3.868 -6.397 1.00 0.00 N ATOM 191 CA TYR A 14 17.284 -2.486 -6.935 1.00 0.00 C ATOM 192 C TYR A 14 16.440 -2.533 -8.211 1.00 0.00 C ATOM 193 O TYR A 14 16.543 -3.466 -8.979 1.00 0.00 O ATOM 194 CB TYR A 14 18.666 -1.855 -7.203 1.00 0.00 C ATOM 195 CG TYR A 14 18.553 -0.491 -7.908 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.396 0.662 -7.171 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.599 -0.403 -9.283 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.284 1.901 -7.775 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.489 0.824 -9.895 1.00 0.00 C ATOM 200 CZ TYR A 14 18.332 1.978 -9.158 1.00 0.00 C ATOM 201 OH TYR A 14 18.231 3.178 -9.829 1.00 0.00 O ATOM 0 H TYR A 14 18.456 -4.236 -6.504 1.00 0.00 H new ATOM 0 HA TYR A 14 16.733 -1.883 -6.214 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.197 -1.732 -6.259 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.260 -2.532 -7.817 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.359 0.597 -6.094 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.721 -1.296 -9.879 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.161 2.793 -7.179 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.526 0.884 -10.973 1.00 0.00 H new ATOM 0 HH TYR A 14 18.288 3.019 -10.794 1.00 0.00 H new ATOM 211 N THR A 15 15.630 -1.537 -8.404 1.00 0.00 N ATOM 212 CA THR A 15 14.758 -1.461 -9.608 1.00 0.00 C ATOM 213 C THR A 15 15.229 -0.395 -10.592 1.00 0.00 C ATOM 214 O THR A 15 15.151 0.779 -10.304 1.00 0.00 O ATOM 215 CB THR A 15 13.335 -1.134 -9.161 1.00 0.00 C ATOM 216 OG1 THR A 15 13.453 -0.569 -7.860 1.00 0.00 O ATOM 217 CG2 THR A 15 12.550 -2.400 -8.951 1.00 0.00 C ATOM 0 H THR A 15 15.532 -0.750 -7.762 1.00 0.00 H new ATOM 0 HA THR A 15 14.800 -2.424 -10.118 1.00 0.00 H new ATOM 0 HB THR A 15 12.856 -0.493 -9.901 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.090 0.341 -7.864 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.538 -2.152 -8.633 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.509 -2.962 -9.884 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.034 -3.005 -8.184 1.00 0.00 H new ATOM 225 N SER A 16 15.699 -0.819 -11.732 1.00 0.00 N ATOM 226 CA SER A 16 16.177 0.166 -12.755 1.00 0.00 C ATOM 227 C SER A 16 14.969 0.982 -13.242 1.00 0.00 C ATOM 228 O SER A 16 15.005 2.198 -13.278 1.00 0.00 O ATOM 229 CB SER A 16 16.821 -0.623 -13.910 1.00 0.00 C ATOM 230 OG SER A 16 17.348 0.377 -14.768 1.00 0.00 O ATOM 0 H SER A 16 15.775 -1.799 -12.003 1.00 0.00 H new ATOM 0 HA SER A 16 16.916 0.853 -12.342 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.604 -1.289 -13.548 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.088 -1.243 -14.425 1.00 0.00 H new ATOM 0 HG SER A 16 17.782 -0.048 -15.537 1.00 0.00 H new ATOM 236 N ASP A 17 13.914 0.303 -13.605 1.00 0.00 N ATOM 237 CA ASP A 17 12.712 1.045 -14.080 1.00 0.00 C ATOM 238 C ASP A 17 11.566 0.753 -13.105 1.00 0.00 C ATOM 239 O ASP A 17 10.806 -0.179 -13.240 1.00 0.00 O ATOM 240 CB ASP A 17 12.350 0.607 -15.522 1.00 0.00 C ATOM 241 CG ASP A 17 11.355 1.636 -16.128 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.640 2.279 -15.367 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.358 1.725 -17.340 1.00 0.00 O ATOM 0 H ASP A 17 13.832 -0.714 -13.594 1.00 0.00 H new ATOM 0 HA ASP A 17 12.905 2.117 -14.107 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.250 0.547 -16.135 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.904 -0.388 -15.513 1.00 0.00 H new ATOM 248 N CYS A 18 11.491 1.581 -12.108 1.00 0.00 N ATOM 249 CA CYS A 18 10.449 1.470 -11.049 1.00 0.00 C ATOM 250 C CYS A 18 9.045 1.257 -11.657 1.00 0.00 C ATOM 251 O CYS A 18 8.420 0.231 -11.459 1.00 0.00 O ATOM 252 CB CYS A 18 10.580 2.750 -10.250 1.00 0.00 C ATOM 253 SG CYS A 18 10.189 2.746 -8.489 1.00 0.00 S ATOM 0 H CYS A 18 12.134 2.362 -11.976 1.00 0.00 H new ATOM 0 HA CYS A 18 10.586 0.600 -10.407 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.608 3.096 -10.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.943 3.497 -10.724 1.00 0.00 H new ATOM 258 N ASN A 19 8.575 2.224 -12.408 1.00 0.00 N ATOM 259 CA ASN A 19 7.217 2.090 -13.025 1.00 0.00 C ATOM 260 C ASN A 19 7.252 1.031 -14.131 1.00 0.00 C ATOM 261 O ASN A 19 6.249 0.412 -14.402 1.00 0.00 O ATOM 262 CB ASN A 19 6.766 3.456 -13.615 1.00 0.00 C ATOM 263 CG ASN A 19 5.296 3.445 -14.109 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.775 4.458 -14.525 1.00 0.00 O ATOM 265 ND2 ASN A 19 4.561 2.368 -14.103 1.00 0.00 N ATOM 0 H ASN A 19 9.067 3.092 -12.619 1.00 0.00 H new ATOM 0 HA ASN A 19 6.506 1.782 -12.258 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.883 4.230 -12.856 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.421 3.721 -14.445 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.598 2.406 -14.438 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.949 1.488 -13.764 1.00 0.00 H new ATOM 272 N GLY A 20 8.381 0.835 -14.753 1.00 0.00 N ATOM 273 CA GLY A 20 8.479 -0.194 -15.841 1.00 0.00 C ATOM 274 C GLY A 20 8.143 -1.554 -15.228 1.00 0.00 C ATOM 275 O GLY A 20 7.289 -2.286 -15.697 1.00 0.00 O ATOM 0 H GLY A 20 9.245 1.341 -14.559 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.790 0.040 -16.652 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.482 -0.204 -16.268 1.00 0.00 H new ATOM 279 N GLU A 21 8.823 -1.878 -14.157 1.00 0.00 N ATOM 280 CA GLU A 21 8.566 -3.183 -13.476 1.00 0.00 C ATOM 281 C GLU A 21 7.136 -3.162 -12.946 1.00 0.00 C ATOM 282 O GLU A 21 6.369 -4.067 -13.192 1.00 0.00 O ATOM 283 CB GLU A 21 9.566 -3.363 -12.318 1.00 0.00 C ATOM 284 CG GLU A 21 9.362 -4.768 -11.640 1.00 0.00 C ATOM 285 CD GLU A 21 9.285 -5.932 -12.653 1.00 0.00 C ATOM 286 OE1 GLU A 21 9.869 -5.886 -13.713 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.612 -6.892 -12.343 1.00 0.00 O ATOM 0 H GLU A 21 9.543 -1.297 -13.726 1.00 0.00 H new ATOM 0 HA GLU A 21 8.692 -4.014 -14.170 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.586 -3.276 -12.692 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.427 -2.572 -11.581 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.184 -4.952 -10.948 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.446 -4.749 -11.049 1.00 0.00 H new ATOM 294 N CYS A 22 6.809 -2.125 -12.227 1.00 0.00 N ATOM 295 CA CYS A 22 5.428 -1.969 -11.651 1.00 0.00 C ATOM 296 C CYS A 22 4.376 -2.258 -12.756 1.00 0.00 C ATOM 297 O CYS A 22 3.439 -3.020 -12.587 1.00 0.00 O ATOM 298 CB CYS A 22 5.336 -0.538 -11.122 1.00 0.00 C ATOM 299 SG CYS A 22 4.144 -0.248 -9.796 1.00 0.00 S ATOM 0 H CYS A 22 7.447 -1.361 -12.006 1.00 0.00 H new ATOM 0 HA CYS A 22 5.233 -2.670 -10.840 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.322 -0.241 -10.766 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.087 0.119 -11.955 1.00 0.00 H new ATOM 304 N LYS A 23 4.557 -1.626 -13.886 1.00 0.00 N ATOM 305 CA LYS A 23 3.630 -1.806 -15.052 1.00 0.00 C ATOM 306 C LYS A 23 3.625 -3.295 -15.403 1.00 0.00 C ATOM 307 O LYS A 23 2.584 -3.895 -15.584 1.00 0.00 O ATOM 308 CB LYS A 23 4.136 -0.979 -16.260 1.00 0.00 C ATOM 309 CG LYS A 23 2.966 -0.778 -17.245 1.00 0.00 C ATOM 310 CD LYS A 23 2.008 0.318 -16.666 1.00 0.00 C ATOM 311 CE LYS A 23 0.555 0.056 -17.091 1.00 0.00 C ATOM 312 NZ LYS A 23 0.497 -0.217 -18.560 1.00 0.00 N ATOM 0 H LYS A 23 5.325 -0.977 -14.057 1.00 0.00 H new ATOM 0 HA LYS A 23 2.625 -1.465 -14.804 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.518 -0.015 -15.925 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.961 -1.495 -16.752 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.342 -0.474 -18.222 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.427 -1.714 -17.388 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.077 0.329 -15.578 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.321 1.302 -17.015 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.152 -0.793 -16.538 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.066 0.918 -16.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.475 -0.076 -18.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.137 0.433 -19.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.789 -1.198 -18.742 1.00 0.00 H new ATOM 326 N ARG A 24 4.790 -3.864 -15.505 1.00 0.00 N ATOM 327 CA ARG A 24 4.917 -5.311 -15.820 1.00 0.00 C ATOM 328 C ARG A 24 4.146 -6.123 -14.755 1.00 0.00 C ATOM 329 O ARG A 24 3.733 -7.240 -14.998 1.00 0.00 O ATOM 330 CB ARG A 24 6.420 -5.581 -15.810 1.00 0.00 C ATOM 331 CG ARG A 24 6.819 -6.662 -16.797 1.00 0.00 C ATOM 332 CD ARG A 24 7.021 -7.969 -15.996 1.00 0.00 C ATOM 333 NE ARG A 24 8.154 -7.714 -15.040 1.00 0.00 N ATOM 334 CZ ARG A 24 9.244 -8.405 -15.045 1.00 0.00 C ATOM 335 NH1 ARG A 24 9.848 -8.611 -16.178 1.00 0.00 N ATOM 336 NH2 ARG A 24 9.639 -8.831 -13.891 1.00 0.00 N ATOM 0 H ARG A 24 5.678 -3.377 -15.381 1.00 0.00 H new ATOM 0 HA ARG A 24 4.493 -5.599 -16.782 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.953 -4.661 -16.048 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.727 -5.877 -14.807 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.047 -6.792 -17.556 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.736 -6.386 -17.318 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.112 -8.238 -15.457 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.255 -8.800 -16.662 1.00 0.00 H new ATOM 0 HE ARG A 24 8.057 -6.962 -14.358 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.459 -8.229 -17.040 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.711 -9.154 -16.205 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.097 -8.614 -13.055 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.493 -9.384 -13.816 1.00 0.00 H new ATOM 350 N ARG A 25 3.969 -5.544 -13.593 1.00 0.00 N ATOM 351 CA ARG A 25 3.233 -6.272 -12.514 1.00 0.00 C ATOM 352 C ARG A 25 1.740 -5.966 -12.587 1.00 0.00 C ATOM 353 O ARG A 25 1.002 -6.293 -11.680 1.00 0.00 O ATOM 354 CB ARG A 25 3.757 -5.845 -11.125 1.00 0.00 C ATOM 355 CG ARG A 25 5.279 -5.594 -11.171 1.00 0.00 C ATOM 356 CD ARG A 25 6.019 -6.169 -9.980 1.00 0.00 C ATOM 357 NE ARG A 25 6.635 -7.424 -10.492 1.00 0.00 N ATOM 358 CZ ARG A 25 6.327 -8.558 -9.984 1.00 0.00 C ATOM 359 NH1 ARG A 25 5.151 -9.033 -10.250 1.00 0.00 N ATOM 360 NH2 ARG A 25 7.224 -9.122 -9.242 1.00 0.00 N ATOM 0 H ARG A 25 4.298 -4.610 -13.347 1.00 0.00 H new ATOM 0 HA ARG A 25 3.396 -7.340 -12.658 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.244 -4.940 -10.799 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.533 -6.620 -10.392 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.684 -6.028 -12.085 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.462 -4.521 -11.219 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.776 -5.477 -9.612 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.341 -6.370 -9.151 1.00 0.00 H new ATOM 0 HE ARG A 25 7.310 -7.380 -11.256 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.511 -8.506 -10.844 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.866 -9.934 -9.865 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.121 -8.662 -9.088 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.034 -10.027 -8.811 1.00 0.00 H new ATOM 374 N GLY A 26 1.307 -5.344 -13.648 1.00 0.00 N ATOM 375 CA GLY A 26 -0.142 -5.012 -13.783 1.00 0.00 C ATOM 376 C GLY A 26 -0.494 -3.923 -12.766 1.00 0.00 C ATOM 377 O GLY A 26 -1.653 -3.697 -12.477 1.00 0.00 O ATOM 0 H GLY A 26 1.893 -5.050 -14.429 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.358 -4.668 -14.795 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.750 -5.900 -13.611 1.00 0.00 H new ATOM 381 N TYR A 27 0.508 -3.257 -12.239 1.00 0.00 N ATOM 382 CA TYR A 27 0.233 -2.178 -11.233 1.00 0.00 C ATOM 383 C TYR A 27 0.028 -0.832 -11.956 1.00 0.00 C ATOM 384 O TYR A 27 0.457 -0.651 -13.079 1.00 0.00 O ATOM 385 CB TYR A 27 1.444 -2.152 -10.273 1.00 0.00 C ATOM 386 CG TYR A 27 1.524 -3.419 -9.373 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.534 -4.394 -9.337 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.610 -3.573 -8.528 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.629 -5.474 -8.487 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.698 -4.662 -7.677 1.00 0.00 C ATOM 391 CZ TYR A 27 1.707 -5.621 -7.645 1.00 0.00 C ATOM 392 OH TYR A 27 1.784 -6.697 -6.776 1.00 0.00 O ATOM 0 H TYR A 27 1.492 -3.410 -12.458 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.679 -2.365 -10.666 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.362 -2.066 -10.855 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.383 -1.266 -9.641 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.324 -4.303 -9.986 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.398 -2.835 -8.533 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.155 -6.217 -8.482 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.556 -4.762 -7.028 1.00 0.00 H new ATOM 0 HH TYR A 27 2.696 -6.770 -6.426 1.00 0.00 H new ATOM 402 N LYS A 28 -0.624 0.092 -11.300 1.00 0.00 N ATOM 403 CA LYS A 28 -0.870 1.425 -11.930 1.00 0.00 C ATOM 404 C LYS A 28 0.440 2.193 -12.116 1.00 0.00 C ATOM 405 O LYS A 28 0.551 2.991 -13.027 1.00 0.00 O ATOM 406 CB LYS A 28 -1.832 2.223 -11.037 1.00 0.00 C ATOM 407 CG LYS A 28 -1.207 2.476 -9.636 1.00 0.00 C ATOM 408 CD LYS A 28 -2.241 2.159 -8.550 1.00 0.00 C ATOM 409 CE LYS A 28 -3.429 3.156 -8.590 1.00 0.00 C ATOM 410 NZ LYS A 28 -4.520 2.677 -7.690 1.00 0.00 N ATOM 0 H LYS A 28 -0.997 -0.017 -10.357 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.312 1.280 -12.916 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.069 3.175 -11.511 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.770 1.679 -10.928 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.322 1.854 -9.503 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.883 3.513 -9.553 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.612 1.143 -8.685 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.765 2.197 -7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.096 4.146 -8.278 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.802 3.252 -9.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.414 2.637 -8.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.285 1.728 -7.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.621 3.332 -6.888 1.00 0.00 H new ATOM 424 N GLY A 29 1.399 1.948 -11.268 1.00 0.00 N ATOM 425 CA GLY A 29 2.703 2.662 -11.389 1.00 0.00 C ATOM 426 C GLY A 29 3.349 2.776 -10.012 1.00 0.00 C ATOM 427 O GLY A 29 2.732 2.450 -9.014 1.00 0.00 O ATOM 0 H GLY A 29 1.338 1.284 -10.496 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.363 2.123 -12.069 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.549 3.654 -11.814 1.00 0.00 H new ATOM 431 N GLY A 30 4.574 3.227 -9.985 1.00 0.00 N ATOM 432 CA GLY A 30 5.324 3.377 -8.710 1.00 0.00 C ATOM 433 C GLY A 30 6.370 4.473 -8.813 1.00 0.00 C ATOM 434 O GLY A 30 6.305 5.329 -9.673 1.00 0.00 O ATOM 0 H GLY A 30 5.097 3.504 -10.816 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.630 3.608 -7.902 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.806 2.433 -8.456 1.00 0.00 H new ATOM 438 N HIS A 31 7.332 4.428 -7.931 1.00 0.00 N ATOM 439 CA HIS A 31 8.411 5.474 -7.944 1.00 0.00 C ATOM 440 C HIS A 31 9.482 5.107 -6.904 1.00 0.00 C ATOM 441 O HIS A 31 9.314 4.173 -6.147 1.00 0.00 O ATOM 442 CB HIS A 31 7.842 6.816 -7.482 1.00 0.00 C ATOM 443 CG HIS A 31 6.929 6.481 -6.251 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.669 6.095 -6.272 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.279 6.504 -4.884 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.230 5.884 -5.068 1.00 0.00 C ATOM 447 NE2 HIS A 31 6.202 6.131 -4.244 1.00 0.00 N ATOM 0 H HIS A 31 7.423 3.719 -7.203 1.00 0.00 H new ATOM 0 HA HIS A 31 8.814 5.532 -8.955 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.639 7.506 -7.204 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.270 7.294 -8.277 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.114 5.978 -7.119 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.234 6.773 -4.457 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.235 5.561 -4.800 1.00 0.00 H new ATOM 456 N CYS A 32 10.540 5.875 -6.874 1.00 0.00 N ATOM 457 CA CYS A 32 11.617 5.599 -5.873 1.00 0.00 C ATOM 458 C CYS A 32 11.162 6.313 -4.586 1.00 0.00 C ATOM 459 O CYS A 32 10.339 7.206 -4.647 1.00 0.00 O ATOM 460 CB CYS A 32 12.939 6.182 -6.347 1.00 0.00 C ATOM 461 SG CYS A 32 14.367 5.994 -5.252 1.00 0.00 S ATOM 0 H CYS A 32 10.706 6.671 -7.490 1.00 0.00 H new ATOM 0 HA CYS A 32 11.768 4.530 -5.722 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.186 5.724 -7.305 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.792 7.246 -6.531 1.00 0.00 H new ATOM 466 N GLY A 33 11.684 5.913 -3.465 1.00 0.00 N ATOM 467 CA GLY A 33 11.279 6.560 -2.185 1.00 0.00 C ATOM 468 C GLY A 33 11.482 8.071 -2.183 1.00 0.00 C ATOM 469 O GLY A 33 10.665 8.790 -2.721 1.00 0.00 O ATOM 0 H GLY A 33 12.374 5.167 -3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.229 6.341 -1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.852 6.122 -1.367 1.00 0.00 H new ATOM 473 N SER A 34 12.551 8.540 -1.597 1.00 0.00 N ATOM 474 CA SER A 34 12.781 10.025 -1.565 1.00 0.00 C ATOM 475 C SER A 34 14.230 10.384 -1.208 1.00 0.00 C ATOM 476 O SER A 34 14.982 10.846 -2.044 1.00 0.00 O ATOM 477 CB SER A 34 11.876 10.716 -0.492 1.00 0.00 C ATOM 478 OG SER A 34 10.509 10.405 -0.737 1.00 0.00 O ATOM 0 H SER A 34 13.269 7.974 -1.144 1.00 0.00 H new ATOM 0 HA SER A 34 12.543 10.375 -2.570 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.161 10.382 0.506 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.023 11.796 -0.521 1.00 0.00 H new ATOM 0 HG SER A 34 10.403 10.105 -1.664 1.00 0.00 H new ATOM 484 N PHE A 35 14.612 10.156 0.032 1.00 0.00 N ATOM 485 CA PHE A 35 16.019 10.516 0.403 1.00 0.00 C ATOM 486 C PHE A 35 16.991 9.513 -0.182 1.00 0.00 C ATOM 487 O PHE A 35 16.867 8.320 -0.008 1.00 0.00 O ATOM 488 CB PHE A 35 16.169 10.540 1.933 1.00 0.00 C ATOM 489 CG PHE A 35 17.648 10.716 2.333 1.00 0.00 C ATOM 490 CD1 PHE A 35 18.484 9.613 2.401 1.00 0.00 C ATOM 491 CD2 PHE A 35 18.165 11.966 2.617 1.00 0.00 C ATOM 492 CE1 PHE A 35 19.812 9.759 2.746 1.00 0.00 C ATOM 493 CE2 PHE A 35 19.491 12.110 2.962 1.00 0.00 C ATOM 494 CZ PHE A 35 20.316 11.008 3.028 1.00 0.00 C ATOM 0 H PHE A 35 14.037 9.754 0.773 1.00 0.00 H new ATOM 0 HA PHE A 35 16.241 11.504 0.000 1.00 0.00 H new ATOM 0 HB2 PHE A 35 15.575 11.354 2.349 1.00 0.00 H new ATOM 0 HB3 PHE A 35 15.780 9.614 2.356 1.00 0.00 H new ATOM 0 HD1 PHE A 35 18.093 8.630 2.182 1.00 0.00 H new ATOM 0 HD2 PHE A 35 17.526 12.835 2.568 1.00 0.00 H new ATOM 0 HE1 PHE A 35 20.456 8.893 2.795 1.00 0.00 H new ATOM 0 HE2 PHE A 35 19.886 13.091 3.182 1.00 0.00 H new ATOM 0 HZ PHE A 35 21.355 11.124 3.300 1.00 0.00 H new ATOM 504 N ALA A 36 17.972 10.065 -0.831 1.00 0.00 N ATOM 505 CA ALA A 36 19.040 9.266 -1.503 1.00 0.00 C ATOM 506 C ALA A 36 18.508 7.967 -2.156 1.00 0.00 C ATOM 507 O ALA A 36 19.249 7.017 -2.282 1.00 0.00 O ATOM 508 CB ALA A 36 20.092 8.935 -0.470 1.00 0.00 C ATOM 0 H ALA A 36 18.085 11.074 -0.929 1.00 0.00 H new ATOM 0 HA ALA A 36 19.454 9.863 -2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.886 8.350 -0.934 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.509 9.858 -0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.641 8.358 0.337 1.00 0.00 H new ATOM 514 N ASN A 37 17.259 7.950 -2.563 1.00 0.00 N ATOM 515 CA ASN A 37 16.713 6.711 -3.215 1.00 0.00 C ATOM 516 C ASN A 37 16.887 5.487 -2.287 1.00 0.00 C ATOM 517 O ASN A 37 17.942 4.888 -2.268 1.00 0.00 O ATOM 518 CB ASN A 37 17.498 6.446 -4.545 1.00 0.00 C ATOM 519 CG ASN A 37 17.881 7.721 -5.305 1.00 0.00 C ATOM 520 OD1 ASN A 37 17.071 8.369 -5.933 1.00 0.00 O ATOM 521 ND2 ASN A 37 19.119 8.125 -5.265 1.00 0.00 N ATOM 0 H ASN A 37 16.602 8.726 -2.475 1.00 0.00 H new ATOM 0 HA ASN A 37 15.652 6.859 -3.416 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.404 5.886 -4.315 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.890 5.816 -5.195 1.00 0.00 H new ATOM 0 HD21 ASN A 37 19.394 8.975 -5.757 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.813 7.592 -4.741 1.00 0.00 H new ATOM 528 N VAL A 38 15.887 5.120 -1.532 1.00 0.00 N ATOM 529 CA VAL A 38 16.044 3.931 -0.630 1.00 0.00 C ATOM 530 C VAL A 38 15.189 2.735 -1.077 1.00 0.00 C ATOM 531 O VAL A 38 15.643 1.606 -1.029 1.00 0.00 O ATOM 532 CB VAL A 38 15.673 4.339 0.840 1.00 0.00 C ATOM 533 CG1 VAL A 38 16.737 5.286 1.338 1.00 0.00 C ATOM 534 CG2 VAL A 38 14.330 5.022 0.959 1.00 0.00 C ATOM 0 H VAL A 38 14.978 5.581 -1.496 1.00 0.00 H new ATOM 0 HA VAL A 38 17.085 3.613 -0.681 1.00 0.00 H new ATOM 0 HB VAL A 38 15.614 3.424 1.429 1.00 0.00 H new ATOM 0 HG11 VAL A 38 16.506 5.588 2.360 1.00 0.00 H new ATOM 0 HG12 VAL A 38 17.706 4.788 1.317 1.00 0.00 H new ATOM 0 HG13 VAL A 38 16.768 6.167 0.698 1.00 0.00 H new ATOM 0 HG21 VAL A 38 14.141 5.275 2.002 1.00 0.00 H new ATOM 0 HG22 VAL A 38 14.330 5.932 0.360 1.00 0.00 H new ATOM 0 HG23 VAL A 38 13.548 4.352 0.601 1.00 0.00 H new ATOM 544 N ASN A 39 13.969 2.977 -1.498 1.00 0.00 N ATOM 545 CA ASN A 39 13.083 1.864 -1.945 1.00 0.00 C ATOM 546 C ASN A 39 12.137 2.272 -3.068 1.00 0.00 C ATOM 547 O ASN A 39 11.688 3.401 -3.081 1.00 0.00 O ATOM 548 CB ASN A 39 12.264 1.422 -0.776 1.00 0.00 C ATOM 549 CG ASN A 39 13.181 0.817 0.259 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.884 -0.136 -0.016 1.00 0.00 O ATOM 551 ND2 ASN A 39 13.213 1.335 1.449 1.00 0.00 N ATOM 0 H ASN A 39 13.550 3.906 -1.550 1.00 0.00 H new ATOM 0 HA ASN A 39 13.721 1.067 -2.328 1.00 0.00 H new ATOM 0 HB2 ASN A 39 11.723 2.268 -0.353 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.518 0.693 -1.092 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.830 0.942 2.160 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.621 2.135 1.673 1.00 0.00 H new ATOM 558 N CYS A 40 11.819 1.367 -3.960 1.00 0.00 N ATOM 559 CA CYS A 40 10.899 1.714 -5.084 1.00 0.00 C ATOM 560 C CYS A 40 9.505 1.255 -4.656 1.00 0.00 C ATOM 561 O CYS A 40 9.228 0.073 -4.581 1.00 0.00 O ATOM 562 CB CYS A 40 11.343 0.993 -6.375 1.00 0.00 C ATOM 563 SG CYS A 40 11.922 2.143 -7.645 1.00 0.00 S ATOM 0 H CYS A 40 12.157 0.405 -3.958 1.00 0.00 H new ATOM 0 HA CYS A 40 10.908 2.784 -5.294 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.139 0.287 -6.138 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.509 0.412 -6.768 1.00 0.00 H new ATOM 568 N TRP A 41 8.650 2.204 -4.404 1.00 0.00 N ATOM 569 CA TRP A 41 7.267 1.852 -3.960 1.00 0.00 C ATOM 570 C TRP A 41 6.265 1.977 -5.099 1.00 0.00 C ATOM 571 O TRP A 41 6.393 2.853 -5.934 1.00 0.00 O ATOM 572 CB TRP A 41 6.797 2.791 -2.870 1.00 0.00 C ATOM 573 CG TRP A 41 7.865 2.960 -1.808 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.898 3.847 -1.848 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.921 2.244 -0.675 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.514 3.603 -0.715 1.00 0.00 N ATOM 577 CE2 TRP A 41 9.013 2.658 0.068 1.00 0.00 C ATOM 578 CE3 TRP A 41 7.090 1.228 -0.208 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.284 2.057 1.294 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.360 0.626 1.015 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.460 1.039 1.770 1.00 0.00 C ATOM 0 H TRP A 41 8.843 3.202 -4.484 1.00 0.00 H new ATOM 0 HA TRP A 41 7.315 0.823 -3.603 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.550 3.761 -3.301 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.885 2.402 -2.417 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.146 4.566 -2.615 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.350 4.123 -0.446 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.240 0.910 -0.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.134 2.380 1.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.719 -0.162 1.382 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.671 0.571 2.720 1.00 0.00 H new ATOM 592 N CYS A 42 5.290 1.110 -5.112 1.00 0.00 N ATOM 593 CA CYS A 42 4.254 1.164 -6.179 1.00 0.00 C ATOM 594 C CYS A 42 2.943 1.597 -5.538 1.00 0.00 C ATOM 595 O CYS A 42 2.800 1.555 -4.332 1.00 0.00 O ATOM 596 CB CYS A 42 4.078 -0.212 -6.815 1.00 0.00 C ATOM 597 SG CYS A 42 5.217 -0.678 -8.139 1.00 0.00 S ATOM 0 H CYS A 42 5.167 0.365 -4.427 1.00 0.00 H new ATOM 0 HA CYS A 42 4.556 1.867 -6.955 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.158 -0.959 -6.025 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.063 -0.272 -7.209 1.00 0.00 H new ATOM 602 N GLU A 43 2.012 2.001 -6.347 1.00 0.00 N ATOM 603 CA GLU A 43 0.702 2.440 -5.821 1.00 0.00 C ATOM 604 C GLU A 43 -0.282 1.247 -5.703 1.00 0.00 C ATOM 605 O GLU A 43 -0.924 1.085 -4.683 1.00 0.00 O ATOM 606 CB GLU A 43 0.215 3.550 -6.798 1.00 0.00 C ATOM 607 CG GLU A 43 0.979 4.930 -6.676 1.00 0.00 C ATOM 608 CD GLU A 43 2.230 5.078 -7.574 1.00 0.00 C ATOM 609 OE1 GLU A 43 2.051 5.145 -8.779 1.00 0.00 O ATOM 610 OE2 GLU A 43 3.305 5.126 -6.988 1.00 0.00 O ATOM 0 H GLU A 43 2.106 2.046 -7.362 1.00 0.00 H new ATOM 0 HA GLU A 43 0.770 2.835 -4.807 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.317 3.184 -7.820 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.847 3.724 -6.626 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.283 5.734 -6.916 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.280 5.069 -5.638 1.00 0.00 H new ATOM 617 N THR A 44 -0.358 0.442 -6.735 1.00 0.00 N ATOM 618 CA THR A 44 -1.280 -0.753 -6.752 1.00 0.00 C ATOM 619 C THR A 44 -2.671 -0.460 -6.131 1.00 0.00 C ATOM 620 O THR A 44 -2.958 -0.979 -5.066 1.00 0.00 O ATOM 621 CB THR A 44 -0.575 -1.931 -5.997 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.342 -1.501 -4.662 1.00 0.00 O ATOM 623 CG2 THR A 44 0.805 -2.101 -6.565 1.00 0.00 C ATOM 624 OXT THR A 44 -3.412 0.283 -6.748 1.00 0.00 O ATOM 0 H THR A 44 0.189 0.560 -7.587 1.00 0.00 H new ATOM 0 HA THR A 44 -1.471 -1.019 -7.792 1.00 0.00 H new ATOM 0 HB THR A 44 -1.182 -2.833 -6.073 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.009 -0.827 -4.415 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.312 -2.918 -6.051 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.735 -2.329 -7.629 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.371 -1.179 -6.428 1.00 0.00 H new TER 632 THR A 44