USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -176:sc= 1.02 (180deg=1.01) USER MOD Single : A 5 GLN : amide:sc= 0.357 X(o=0.36,f=-0.03) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0389 X(o=-0.039,f=0) USER MOD Single : A 18 ASN : amide:sc= 0.7 K(o=0.7,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.473 K(o=0.47,f=-1.1) USER MOD Single : B 1 PHE N :NH3+ -153:sc= 0.472 (180deg=0.00067) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.0068) USER MOD Single : B 4 GLN : amide:sc= 0.539 K(o=0.54,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0372 K(o=-0.037,f=-0.84) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.2 X(o=-1.2,f=-1) USER MOD Single : B 26 TYR OH : rot 100:sc= 0 USER MOD Single : B 27 THR OG1 : rot 44:sc= 0.146 USER MOD Single : B 29 LYS NZ :NH3+ 163:sc= 0.555 (180deg=0.445) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.939 3.445 0.421 1.00 0.00 N ATOM 2 CA GLY A 1 -9.987 2.311 0.430 1.00 0.00 C ATOM 3 C GLY A 1 -8.749 2.610 -0.404 1.00 0.00 C ATOM 4 O GLY A 1 -8.834 3.314 -1.406 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.737 3.233 1.053 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.457 4.306 0.749 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.293 3.594 -0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.691 2.092 1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.480 1.419 0.043 1.00 0.00 H new ATOM 10 N ILE A 2 -7.585 2.062 -0.027 1.00 0.00 N ATOM 11 CA ILE A 2 -6.260 2.404 -0.605 1.00 0.00 C ATOM 12 C ILE A 2 -6.164 2.244 -2.133 1.00 0.00 C ATOM 13 O ILE A 2 -5.497 3.039 -2.792 1.00 0.00 O ATOM 14 CB ILE A 2 -5.155 1.609 0.135 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.761 2.185 -0.192 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.232 0.094 -0.138 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.633 1.507 0.588 1.00 0.00 C ATOM 0 H ILE A 2 -7.528 1.352 0.703 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.113 3.472 -0.446 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.328 1.728 1.205 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.572 2.078 -1.260 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.755 3.253 0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.435 -0.414 0.405 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.198 -0.287 0.194 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.118 -0.089 -1.206 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.679 1.957 0.313 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.801 1.637 1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.614 0.443 0.350 1.00 0.00 H new ATOM 29 N VAL A 3 -6.889 1.278 -2.701 1.00 0.00 N ATOM 30 CA VAL A 3 -7.002 1.021 -4.154 1.00 0.00 C ATOM 31 C VAL A 3 -7.501 2.241 -4.952 1.00 0.00 C ATOM 32 O VAL A 3 -7.152 2.397 -6.121 1.00 0.00 O ATOM 33 CB VAL A 3 -7.892 -0.221 -4.405 1.00 0.00 C ATOM 34 CG1 VAL A 3 -9.347 -0.039 -3.937 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.886 -0.693 -5.868 1.00 0.00 C ATOM 0 H VAL A 3 -7.439 0.622 -2.146 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.996 0.821 -4.523 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.429 -0.995 -3.792 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.912 -0.948 -4.144 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.362 0.162 -2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.798 0.798 -4.469 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.530 -1.566 -5.971 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.254 0.107 -6.510 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.870 -0.955 -6.162 1.00 0.00 H new ATOM 45 N GLU A 4 -8.268 3.138 -4.319 1.00 0.00 N ATOM 46 CA GLU A 4 -8.751 4.388 -4.925 1.00 0.00 C ATOM 47 C GLU A 4 -7.649 5.465 -5.035 1.00 0.00 C ATOM 48 O GLU A 4 -7.821 6.452 -5.754 1.00 0.00 O ATOM 49 CB GLU A 4 -9.939 4.938 -4.113 1.00 0.00 C ATOM 50 CG GLU A 4 -11.129 3.970 -4.056 1.00 0.00 C ATOM 51 CD GLU A 4 -12.255 4.537 -3.182 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.255 4.271 -1.957 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -13.146 5.244 -3.711 1.00 0.00 O ATOM 0 H GLU A 4 -8.576 3.014 -3.355 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.068 4.149 -5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.607 5.157 -3.098 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.266 5.881 -4.552 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.502 3.787 -5.064 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.803 3.009 -3.658 1.00 0.00 H new ATOM 60 N GLN A 5 -6.519 5.282 -4.341 1.00 0.00 N ATOM 61 CA GLN A 5 -5.332 6.132 -4.405 1.00 0.00 C ATOM 62 C GLN A 5 -4.214 5.370 -5.124 1.00 0.00 C ATOM 63 O GLN A 5 -4.051 5.554 -6.324 1.00 0.00 O ATOM 64 CB GLN A 5 -4.964 6.590 -2.976 1.00 0.00 C ATOM 65 CG GLN A 5 -3.672 7.422 -2.866 1.00 0.00 C ATOM 66 CD GLN A 5 -3.698 8.702 -3.703 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.416 9.653 -3.415 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.953 8.775 -4.787 1.00 0.00 N ATOM 0 H GLN A 5 -6.406 4.503 -3.693 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.512 7.038 -4.983 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.790 7.177 -2.576 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.864 5.708 -2.343 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.506 7.684 -1.821 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.827 6.809 -3.180 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.349 7.994 -5.044 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.980 9.612 -5.369 1.00 0.00 H new ATOM 77 N CYS A 6 -3.447 4.525 -4.426 1.00 0.00 N ATOM 78 CA CYS A 6 -2.128 4.045 -4.872 1.00 0.00 C ATOM 79 C CYS A 6 -2.137 3.355 -6.246 1.00 0.00 C ATOM 80 O CYS A 6 -1.248 3.598 -7.066 1.00 0.00 O ATOM 81 CB CYS A 6 -1.577 3.098 -3.805 1.00 0.00 C ATOM 82 SG CYS A 6 -1.091 3.863 -2.233 1.00 0.00 S ATOM 0 H CYS A 6 -3.727 4.148 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.490 4.920 -4.998 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.331 2.338 -3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.710 2.583 -4.218 1.00 0.00 H new ATOM 87 N CYS A 7 -3.158 2.539 -6.533 1.00 0.00 N ATOM 88 CA CYS A 7 -3.290 1.827 -7.813 1.00 0.00 C ATOM 89 C CYS A 7 -3.631 2.747 -9.005 1.00 0.00 C ATOM 90 O CYS A 7 -3.448 2.342 -10.158 1.00 0.00 O ATOM 91 CB CYS A 7 -4.365 0.740 -7.676 1.00 0.00 C ATOM 92 SG CYS A 7 -4.036 -0.605 -6.514 1.00 0.00 S ATOM 0 H CYS A 7 -3.920 2.352 -5.882 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.315 1.391 -8.033 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.297 1.222 -7.380 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.531 0.303 -8.661 1.00 0.00 H new ATOM 97 N THR A 8 -4.127 3.964 -8.736 1.00 0.00 N ATOM 98 CA THR A 8 -4.635 4.940 -9.721 1.00 0.00 C ATOM 99 C THR A 8 -3.734 6.171 -9.828 1.00 0.00 C ATOM 100 O THR A 8 -3.628 6.763 -10.900 1.00 0.00 O ATOM 101 CB THR A 8 -6.061 5.347 -9.314 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.851 4.175 -9.256 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.732 6.296 -10.310 1.00 0.00 C ATOM 0 H THR A 8 -4.189 4.315 -7.780 1.00 0.00 H new ATOM 0 HA THR A 8 -4.642 4.473 -10.706 1.00 0.00 H new ATOM 0 HB THR A 8 -5.985 5.865 -8.358 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.766 4.410 -8.996 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.735 6.541 -9.960 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.144 7.210 -10.395 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.796 5.814 -11.285 1.00 0.00 H new ATOM 111 N SER A 9 -3.072 6.556 -8.741 1.00 0.00 N ATOM 112 CA SER A 9 -2.219 7.743 -8.632 1.00 0.00 C ATOM 113 C SER A 9 -1.187 7.582 -7.504 1.00 0.00 C ATOM 114 O SER A 9 -1.427 6.917 -6.492 1.00 0.00 O ATOM 115 CB SER A 9 -3.093 8.981 -8.388 1.00 0.00 C ATOM 116 OG SER A 9 -2.348 10.169 -8.621 1.00 0.00 O ATOM 0 H SER A 9 -3.115 6.027 -7.870 1.00 0.00 H new ATOM 0 HA SER A 9 -1.671 7.866 -9.566 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.962 8.955 -9.045 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.467 8.974 -7.364 1.00 0.00 H new ATOM 0 HG SER A 9 -2.919 10.950 -8.463 1.00 0.00 H new ATOM 122 N ILE A 10 -0.010 8.180 -7.682 1.00 0.00 N ATOM 123 CA ILE A 10 1.204 7.819 -6.934 1.00 0.00 C ATOM 124 C ILE A 10 1.108 8.184 -5.449 1.00 0.00 C ATOM 125 O ILE A 10 0.747 9.307 -5.082 1.00 0.00 O ATOM 126 CB ILE A 10 2.451 8.406 -7.631 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.483 7.807 -9.058 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.731 8.114 -6.822 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.786 7.977 -9.824 1.00 0.00 C ATOM 0 H ILE A 10 0.134 8.935 -8.353 1.00 0.00 H new ATOM 0 HA ILE A 10 1.305 6.734 -6.946 1.00 0.00 H new ATOM 0 HB ILE A 10 2.402 9.493 -7.692 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.262 6.742 -8.988 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.681 8.262 -9.639 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.592 8.539 -7.337 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.645 8.560 -5.831 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.862 7.036 -6.725 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.692 7.519 -10.809 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.006 9.039 -9.937 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.596 7.495 -9.276 1.00 0.00 H new ATOM 141 N CYS A 11 1.472 7.224 -4.596 1.00 0.00 N ATOM 142 CA CYS A 11 1.527 7.362 -3.141 1.00 0.00 C ATOM 143 C CYS A 11 2.934 7.063 -2.590 1.00 0.00 C ATOM 144 O CYS A 11 3.779 6.471 -3.266 1.00 0.00 O ATOM 145 CB CYS A 11 0.435 6.475 -2.528 1.00 0.00 C ATOM 146 SG CYS A 11 0.727 4.691 -2.632 1.00 0.00 S ATOM 0 H CYS A 11 1.747 6.294 -4.913 1.00 0.00 H new ATOM 0 HA CYS A 11 1.331 8.396 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.319 6.746 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.510 6.700 -3.022 1.00 0.00 H new ATOM 151 N SER A 12 3.190 7.485 -1.354 1.00 0.00 N ATOM 152 CA SER A 12 4.515 7.479 -0.710 1.00 0.00 C ATOM 153 C SER A 12 4.387 7.208 0.798 1.00 0.00 C ATOM 154 O SER A 12 3.274 7.166 1.323 1.00 0.00 O ATOM 155 CB SER A 12 5.198 8.844 -0.921 1.00 0.00 C ATOM 156 OG SER A 12 5.349 9.188 -2.294 1.00 0.00 O ATOM 0 H SER A 12 2.459 7.855 -0.746 1.00 0.00 H new ATOM 0 HA SER A 12 5.113 6.687 -1.161 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.614 9.617 -0.421 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.179 8.830 -0.446 1.00 0.00 H new ATOM 0 HG SER A 12 5.786 10.062 -2.366 1.00 0.00 H new ATOM 162 N LEU A 13 5.513 7.057 1.507 1.00 0.00 N ATOM 163 CA LEU A 13 5.588 6.659 2.923 1.00 0.00 C ATOM 164 C LEU A 13 4.587 7.354 3.860 1.00 0.00 C ATOM 165 O LEU A 13 3.913 6.691 4.643 1.00 0.00 O ATOM 166 CB LEU A 13 7.049 6.805 3.397 1.00 0.00 C ATOM 167 CG LEU A 13 7.659 8.230 3.355 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.646 8.910 4.734 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.111 8.178 2.857 1.00 0.00 C ATOM 0 H LEU A 13 6.433 7.214 1.096 1.00 0.00 H new ATOM 0 HA LEU A 13 5.276 5.616 2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.112 6.439 4.422 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.671 6.151 2.786 1.00 0.00 H new ATOM 0 HG LEU A 13 7.040 8.812 2.672 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.083 9.905 4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.619 8.993 5.089 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.227 8.315 5.439 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.524 9.186 2.834 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.704 7.558 3.529 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.137 7.752 1.854 1.00 0.00 H new ATOM 181 N TYR A 14 4.434 8.672 3.748 1.00 0.00 N ATOM 182 CA TYR A 14 3.554 9.472 4.612 1.00 0.00 C ATOM 183 C TYR A 14 2.055 9.267 4.328 1.00 0.00 C ATOM 184 O TYR A 14 1.221 9.493 5.205 1.00 0.00 O ATOM 185 CB TYR A 14 3.928 10.952 4.446 1.00 0.00 C ATOM 186 CG TYR A 14 4.021 11.421 3.007 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.859 11.788 2.305 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.268 11.420 2.352 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.937 12.138 0.944 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.355 11.765 0.992 1.00 0.00 C ATOM 191 CZ TYR A 14 4.186 12.132 0.282 1.00 0.00 C ATOM 192 OH TYR A 14 4.248 12.450 -1.041 1.00 0.00 O ATOM 0 H TYR A 14 4.923 9.227 3.046 1.00 0.00 H new ATOM 0 HA TYR A 14 3.707 9.138 5.638 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.188 11.561 4.966 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.886 11.128 4.935 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.905 11.801 2.811 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.161 11.153 2.897 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.042 12.411 0.405 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.311 11.750 0.490 1.00 0.00 H new ATOM 0 HH TYR A 14 5.178 12.400 -1.346 1.00 0.00 H new ATOM 202 N GLN A 15 1.711 8.828 3.116 1.00 0.00 N ATOM 203 CA GLN A 15 0.364 8.404 2.739 1.00 0.00 C ATOM 204 C GLN A 15 0.156 6.938 3.143 1.00 0.00 C ATOM 205 O GLN A 15 -0.834 6.629 3.797 1.00 0.00 O ATOM 206 CB GLN A 15 0.178 8.594 1.221 1.00 0.00 C ATOM 207 CG GLN A 15 -0.220 10.019 0.813 1.00 0.00 C ATOM 208 CD GLN A 15 -0.377 10.127 -0.706 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.412 9.807 -1.274 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.647 10.531 -1.434 1.00 0.00 N ATOM 0 H GLN A 15 2.381 8.756 2.350 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.380 9.009 3.257 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.107 8.329 0.716 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.586 7.900 0.869 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.156 10.293 1.300 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.537 10.725 1.156 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.519 10.802 -0.981 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.566 10.572 -2.450 1.00 0.00 H new ATOM 219 N LEU A 16 1.111 6.054 2.828 1.00 0.00 N ATOM 220 CA LEU A 16 1.089 4.623 3.141 1.00 0.00 C ATOM 221 C LEU A 16 0.982 4.334 4.647 1.00 0.00 C ATOM 222 O LEU A 16 0.343 3.359 5.044 1.00 0.00 O ATOM 223 CB LEU A 16 2.368 4.000 2.554 1.00 0.00 C ATOM 224 CG LEU A 16 2.379 3.830 1.021 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.774 3.386 0.563 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.370 2.778 0.554 1.00 0.00 C ATOM 0 H LEU A 16 1.955 6.330 2.327 1.00 0.00 H new ATOM 0 HA LEU A 16 0.196 4.181 2.699 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.218 4.620 2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.519 3.022 3.012 1.00 0.00 H new ATOM 0 HG LEU A 16 2.109 4.793 0.587 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.780 3.266 -0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.508 4.140 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.027 2.436 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.411 2.691 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.613 1.816 1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.366 3.077 0.856 1.00 0.00 H new ATOM 238 N GLU A 17 1.555 5.191 5.494 1.00 0.00 N ATOM 239 CA GLU A 17 1.477 5.068 6.953 1.00 0.00 C ATOM 240 C GLU A 17 0.032 5.111 7.486 1.00 0.00 C ATOM 241 O GLU A 17 -0.271 4.511 8.515 1.00 0.00 O ATOM 242 CB GLU A 17 2.321 6.178 7.594 1.00 0.00 C ATOM 243 CG GLU A 17 2.602 5.904 9.074 1.00 0.00 C ATOM 244 CD GLU A 17 3.563 6.951 9.659 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.105 8.059 10.029 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.780 6.669 9.767 1.00 0.00 O1- ATOM 0 H GLU A 17 2.093 6.000 5.184 1.00 0.00 H new ATOM 0 HA GLU A 17 1.870 4.088 7.225 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.265 6.271 7.057 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.802 7.131 7.494 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.666 5.913 9.633 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.031 4.909 9.187 1.00 0.00 H new ATOM 253 N ASN A 18 -0.891 5.763 6.773 1.00 0.00 N ATOM 254 CA ASN A 18 -2.311 5.816 7.154 1.00 0.00 C ATOM 255 C ASN A 18 -3.015 4.443 7.122 1.00 0.00 C ATOM 256 O ASN A 18 -4.076 4.285 7.732 1.00 0.00 O ATOM 257 CB ASN A 18 -3.059 6.812 6.258 1.00 0.00 C ATOM 258 CG ASN A 18 -2.591 8.244 6.476 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.019 8.935 7.393 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.685 8.713 5.644 1.00 0.00 N ATOM 0 H ASN A 18 -0.678 6.270 5.914 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.337 6.148 8.192 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.913 6.539 5.213 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.128 6.746 6.458 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.331 9.663 5.758 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.337 8.127 4.885 1.00 0.00 H new ATOM 267 N TYR A 19 -2.433 3.449 6.442 1.00 0.00 N ATOM 268 CA TYR A 19 -2.946 2.073 6.359 1.00 0.00 C ATOM 269 C TYR A 19 -2.100 1.077 7.187 1.00 0.00 C ATOM 270 O TYR A 19 -2.330 -0.133 7.150 1.00 0.00 O ATOM 271 CB TYR A 19 -3.062 1.666 4.880 1.00 0.00 C ATOM 272 CG TYR A 19 -3.565 2.767 3.960 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.940 3.031 3.812 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.628 3.564 3.278 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.371 4.088 2.983 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.043 4.621 2.451 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.422 4.887 2.299 1.00 0.00 C ATOM 278 OH TYR A 19 -4.832 5.905 1.492 1.00 0.00 O ATOM 0 H TYR A 19 -1.568 3.581 5.919 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.939 2.040 6.807 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.084 1.336 4.530 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.734 0.811 4.803 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.665 2.424 4.333 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.574 3.360 3.392 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.426 4.288 2.870 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.313 5.226 1.935 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.050 6.349 1.103 1.00 0.00 H new ATOM 288 N CYS A 20 -1.121 1.584 7.946 1.00 0.00 N ATOM 289 CA CYS A 20 -0.281 0.814 8.871 1.00 0.00 C ATOM 290 C CYS A 20 -1.075 0.379 10.118 1.00 0.00 C ATOM 291 O CYS A 20 -1.887 1.151 10.637 1.00 0.00 O ATOM 292 CB CYS A 20 0.934 1.680 9.237 1.00 0.00 C ATOM 293 SG CYS A 20 2.173 0.975 10.350 1.00 0.00 S ATOM 0 H CYS A 20 -0.884 2.576 7.932 1.00 0.00 H new ATOM 0 HA CYS A 20 0.058 -0.106 8.395 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.437 1.959 8.311 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.564 2.601 9.689 1.00 0.00 H new ATOM 298 N ASN A 21 -0.844 -0.837 10.626 1.00 0.00 N ATOM 299 CA ASN A 21 -1.502 -1.331 11.847 1.00 0.00 C ATOM 300 C ASN A 21 -1.110 -0.496 13.082 1.00 0.00 C ATOM 301 O ASN A 21 0.063 -0.439 13.476 1.00 0.00 O ATOM 302 CB ASN A 21 -1.193 -2.825 12.073 1.00 0.00 C ATOM 303 CG ASN A 21 -1.944 -3.779 11.141 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.904 -3.424 10.464 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.543 -5.036 11.104 1.00 0.00 N ATOM 0 H ASN A 21 -0.199 -1.506 10.206 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.577 -1.222 11.706 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.122 -2.984 11.948 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.435 -3.081 13.105 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.031 -5.710 10.514 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.745 -5.334 11.666 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 11.473 0.116 -1.904 1.00 0.00 N ATOM 314 CA PHE B 1 10.635 0.391 -3.071 1.00 0.00 C ATOM 315 C PHE B 1 10.820 1.824 -3.614 1.00 0.00 C ATOM 316 O PHE B 1 11.432 2.675 -2.962 1.00 0.00 O ATOM 317 CB PHE B 1 9.170 0.051 -2.755 1.00 0.00 C ATOM 318 CG PHE B 1 8.490 1.007 -1.798 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.717 0.887 -0.418 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.638 2.012 -2.286 1.00 0.00 C ATOM 321 CE1 PHE B 1 8.072 1.751 0.482 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.995 2.883 -1.388 1.00 0.00 C ATOM 323 CZ PHE B 1 7.205 2.746 -0.003 1.00 0.00 C ATOM 0 H1 PHE B 1 11.674 -0.903 -1.854 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.367 0.642 -1.987 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.975 0.414 -1.041 1.00 0.00 H new ATOM 0 HA PHE B 1 10.960 -0.257 -3.885 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.607 0.031 -3.688 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.127 -0.954 -2.335 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.390 0.128 -0.047 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.477 2.116 -3.349 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.242 1.651 1.544 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.340 3.657 -1.761 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.700 3.405 0.687 1.00 0.00 H new ATOM 333 N VAL B 2 10.289 2.086 -4.814 1.00 0.00 N ATOM 334 CA VAL B 2 10.367 3.376 -5.533 1.00 0.00 C ATOM 335 C VAL B 2 8.957 3.824 -5.936 1.00 0.00 C ATOM 336 O VAL B 2 8.125 2.993 -6.307 1.00 0.00 O ATOM 337 CB VAL B 2 11.276 3.267 -6.786 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.421 4.609 -7.528 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.689 2.772 -6.421 1.00 0.00 C ATOM 0 H VAL B 2 9.771 1.380 -5.337 1.00 0.00 H new ATOM 0 HA VAL B 2 10.808 4.118 -4.867 1.00 0.00 H new ATOM 0 HB VAL B 2 10.782 2.547 -7.439 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.067 4.477 -8.396 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.439 4.952 -7.855 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.860 5.349 -6.859 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.297 2.708 -7.324 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.150 3.470 -5.722 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.621 1.787 -5.959 1.00 0.00 H new ATOM 349 N ASN B 3 8.694 5.135 -5.871 1.00 0.00 N ATOM 350 CA ASN B 3 7.400 5.741 -6.210 1.00 0.00 C ATOM 351 C ASN B 3 6.934 5.421 -7.646 1.00 0.00 C ATOM 352 O ASN B 3 7.706 5.491 -8.605 1.00 0.00 O ATOM 353 CB ASN B 3 7.418 7.250 -5.900 1.00 0.00 C ATOM 354 CG ASN B 3 8.207 8.087 -6.906 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.675 8.543 -7.912 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.486 8.326 -6.667 1.00 0.00 N ATOM 0 H ASN B 3 9.390 5.819 -5.575 1.00 0.00 H new ATOM 0 HA ASN B 3 6.645 5.281 -5.573 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.391 7.615 -5.867 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.842 7.400 -4.907 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.030 8.890 -7.320 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.928 7.946 -5.830 1.00 0.00 H new ATOM 363 N GLN B 4 5.656 5.052 -7.763 1.00 0.00 N ATOM 364 CA GLN B 4 4.955 4.555 -8.952 1.00 0.00 C ATOM 365 C GLN B 4 3.480 4.322 -8.582 1.00 0.00 C ATOM 366 O GLN B 4 3.084 4.518 -7.430 1.00 0.00 O ATOM 367 CB GLN B 4 5.628 3.288 -9.526 1.00 0.00 C ATOM 368 CG GLN B 4 5.563 2.063 -8.599 1.00 0.00 C ATOM 369 CD GLN B 4 6.553 0.985 -9.041 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.331 0.243 -9.990 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.699 0.888 -8.400 1.00 0.00 N ATOM 0 H GLN B 4 5.030 5.097 -6.959 1.00 0.00 H new ATOM 0 HA GLN B 4 5.008 5.297 -9.749 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.154 3.037 -10.475 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.673 3.511 -9.741 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.783 2.366 -7.575 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.552 1.655 -8.600 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.894 1.501 -7.608 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.392 0.200 -8.695 1.00 0.00 H new ATOM 380 N HIS B 5 2.658 3.874 -9.530 1.00 0.00 N ATOM 381 CA HIS B 5 1.243 3.544 -9.302 1.00 0.00 C ATOM 382 C HIS B 5 1.074 2.169 -8.601 1.00 0.00 C ATOM 383 O HIS B 5 0.491 1.234 -9.160 1.00 0.00 O ATOM 384 CB HIS B 5 0.488 3.644 -10.637 1.00 0.00 C ATOM 385 CG HIS B 5 0.571 5.003 -11.281 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.191 6.117 -10.925 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.395 5.341 -12.314 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.186 7.096 -11.763 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.141 6.663 -12.605 1.00 0.00 N ATOM 0 H HIS B 5 2.956 3.726 -10.494 1.00 0.00 H new ATOM 0 HA HIS B 5 0.806 4.264 -8.611 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.888 2.900 -11.326 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.560 3.394 -10.471 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.108 4.697 -12.808 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.222 8.096 -11.761 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.597 7.216 -13.331 1.00 0.00 H new ATOM 397 N LEU B 6 1.667 2.027 -7.405 1.00 0.00 N ATOM 398 CA LEU B 6 1.754 0.790 -6.612 1.00 0.00 C ATOM 399 C LEU B 6 0.387 0.104 -6.476 1.00 0.00 C ATOM 400 O LEU B 6 -0.584 0.727 -6.052 1.00 0.00 O ATOM 401 CB LEU B 6 2.290 1.115 -5.203 1.00 0.00 C ATOM 402 CG LEU B 6 3.730 1.654 -5.106 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.925 2.228 -3.699 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.794 0.587 -5.388 1.00 0.00 C ATOM 0 H LEU B 6 2.122 2.813 -6.941 1.00 0.00 H new ATOM 0 HA LEU B 6 2.430 0.111 -7.132 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.623 1.848 -4.748 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.227 0.209 -4.600 1.00 0.00 H new ATOM 0 HG LEU B 6 3.859 2.419 -5.871 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.938 2.618 -3.602 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.209 3.033 -3.532 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.766 1.442 -2.960 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.786 1.031 -5.304 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.697 -0.224 -4.666 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.657 0.194 -6.395 1.00 0.00 H new ATOM 416 N CYS B 7 0.315 -1.195 -6.773 1.00 0.00 N ATOM 417 CA CYS B 7 -0.932 -1.971 -6.701 1.00 0.00 C ATOM 418 C CYS B 7 -0.673 -3.458 -6.416 1.00 0.00 C ATOM 419 O CYS B 7 0.308 -4.014 -6.915 1.00 0.00 O ATOM 420 CB CYS B 7 -1.721 -1.806 -8.002 1.00 0.00 C ATOM 421 SG CYS B 7 -3.485 -2.122 -7.759 1.00 0.00 S ATOM 0 H CYS B 7 1.121 -1.744 -7.072 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.517 -1.583 -5.868 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.582 -0.796 -8.386 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.329 -2.490 -8.755 1.00 0.00 H new ATOM 426 N GLY B 8 -1.531 -4.110 -5.622 1.00 0.00 N ATOM 427 CA GLY B 8 -1.420 -5.543 -5.318 1.00 0.00 C ATOM 428 C GLY B 8 -0.140 -5.866 -4.548 1.00 0.00 C ATOM 429 O GLY B 8 0.113 -5.289 -3.490 1.00 0.00 O ATOM 0 H GLY B 8 -2.325 -3.657 -5.170 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.284 -5.858 -4.733 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.438 -6.113 -6.247 1.00 0.00 H new ATOM 433 N SER B 9 0.680 -6.770 -5.081 1.00 0.00 N ATOM 434 CA SER B 9 1.977 -7.161 -4.507 1.00 0.00 C ATOM 435 C SER B 9 2.886 -5.952 -4.232 1.00 0.00 C ATOM 436 O SER B 9 3.284 -5.741 -3.090 1.00 0.00 O ATOM 437 CB SER B 9 2.669 -8.177 -5.432 1.00 0.00 C ATOM 438 OG SER B 9 2.719 -7.723 -6.783 1.00 0.00 O ATOM 0 H SER B 9 0.460 -7.266 -5.945 1.00 0.00 H new ATOM 0 HA SER B 9 1.787 -7.627 -3.540 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.682 -8.362 -5.074 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.137 -9.127 -5.389 1.00 0.00 H new ATOM 0 HG SER B 9 3.167 -8.395 -7.338 1.00 0.00 H new ATOM 444 N HIS B 10 3.130 -5.085 -5.221 1.00 0.00 N ATOM 445 CA HIS B 10 3.863 -3.816 -5.068 1.00 0.00 C ATOM 446 C HIS B 10 3.376 -2.979 -3.872 1.00 0.00 C ATOM 447 O HIS B 10 4.179 -2.436 -3.113 1.00 0.00 O ATOM 448 CB HIS B 10 3.687 -2.986 -6.353 1.00 0.00 C ATOM 449 CG HIS B 10 4.558 -3.355 -7.521 1.00 0.00 C ATOM 450 ND1 HIS B 10 4.783 -2.530 -8.623 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.270 -4.505 -7.678 1.00 0.00 C ATOM 452 CE1 HIS B 10 5.630 -3.206 -9.416 1.00 0.00 C ATOM 453 NE2 HIS B 10 5.939 -4.398 -8.877 1.00 0.00 N ATOM 0 H HIS B 10 2.816 -5.248 -6.178 1.00 0.00 H new ATOM 0 HA HIS B 10 4.908 -4.066 -4.887 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.646 -3.063 -6.667 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.870 -1.939 -6.110 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.304 -5.340 -6.994 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.011 -2.842 -10.359 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.559 -5.099 -9.284 1.00 0.00 H new ATOM 461 N LEU B 11 2.054 -2.885 -3.695 1.00 0.00 N ATOM 462 CA LEU B 11 1.429 -2.098 -2.633 1.00 0.00 C ATOM 463 C LEU B 11 1.529 -2.789 -1.266 1.00 0.00 C ATOM 464 O LEU B 11 1.819 -2.118 -0.280 1.00 0.00 O ATOM 465 CB LEU B 11 -0.010 -1.788 -3.071 1.00 0.00 C ATOM 466 CG LEU B 11 -0.797 -0.839 -2.149 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.030 0.462 -1.886 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.142 -0.527 -2.824 1.00 0.00 C ATOM 0 H LEU B 11 1.381 -3.361 -4.295 1.00 0.00 H new ATOM 0 HA LEU B 11 1.960 -1.157 -2.488 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.019 -1.353 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.557 -2.727 -3.148 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.949 -1.323 -1.184 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.618 1.105 -1.231 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.923 0.233 -1.409 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.152 0.975 -2.831 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.720 0.145 -2.190 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.963 -0.052 -3.789 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.698 -1.453 -2.973 1.00 0.00 H new ATOM 480 N VAL B 12 1.386 -4.113 -1.208 1.00 0.00 N ATOM 481 CA VAL B 12 1.629 -4.918 0.008 1.00 0.00 C ATOM 482 C VAL B 12 3.094 -4.827 0.456 1.00 0.00 C ATOM 483 O VAL B 12 3.359 -4.667 1.646 1.00 0.00 O ATOM 484 CB VAL B 12 1.227 -6.398 -0.224 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.701 -7.363 0.879 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.295 -6.546 -0.367 1.00 0.00 C ATOM 0 H VAL B 12 1.095 -4.672 -2.010 1.00 0.00 H new ATOM 0 HA VAL B 12 1.007 -4.508 0.804 1.00 0.00 H new ATOM 0 HB VAL B 12 1.734 -6.675 -1.148 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.378 -8.376 0.639 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.789 -7.335 0.945 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.272 -7.062 1.835 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.545 -7.595 -0.529 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.782 -6.193 0.542 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.640 -5.956 -1.216 1.00 0.00 H new ATOM 496 N GLU B 13 4.035 -4.893 -0.491 1.00 0.00 N ATOM 497 CA GLU B 13 5.472 -4.729 -0.253 1.00 0.00 C ATOM 498 C GLU B 13 5.784 -3.324 0.278 1.00 0.00 C ATOM 499 O GLU B 13 6.476 -3.190 1.286 1.00 0.00 O ATOM 500 CB GLU B 13 6.253 -4.964 -1.559 1.00 0.00 C ATOM 501 CG GLU B 13 6.233 -6.413 -2.060 1.00 0.00 C ATOM 502 CD GLU B 13 7.254 -7.291 -1.322 1.00 0.00 C ATOM 503 OE1 GLU B 13 8.438 -7.327 -1.739 1.00 0.00 O ATOM 504 OE2 GLU B 13 6.881 -7.966 -0.334 1.00 0.00 O1- ATOM 0 H GLU B 13 3.812 -5.067 -1.471 1.00 0.00 H new ATOM 0 HA GLU B 13 5.776 -5.462 0.495 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.841 -4.319 -2.335 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.289 -4.659 -1.408 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.234 -6.829 -1.927 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.446 -6.430 -3.129 1.00 0.00 H new ATOM 511 N ALA B 14 5.243 -2.278 -0.356 1.00 0.00 N ATOM 512 CA ALA B 14 5.419 -0.893 0.071 1.00 0.00 C ATOM 513 C ALA B 14 4.866 -0.664 1.486 1.00 0.00 C ATOM 514 O ALA B 14 5.582 -0.160 2.357 1.00 0.00 O ATOM 515 CB ALA B 14 4.738 0.015 -0.957 1.00 0.00 C ATOM 0 H ALA B 14 4.664 -2.375 -1.190 1.00 0.00 H new ATOM 0 HA ALA B 14 6.482 -0.656 0.120 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.857 1.056 -0.658 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.195 -0.136 -1.935 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.677 -0.228 -1.011 1.00 0.00 H new ATOM 521 N LEU B 15 3.622 -1.087 1.740 1.00 0.00 N ATOM 522 CA LEU B 15 2.997 -0.991 3.059 1.00 0.00 C ATOM 523 C LEU B 15 3.814 -1.712 4.133 1.00 0.00 C ATOM 524 O LEU B 15 4.037 -1.143 5.197 1.00 0.00 O ATOM 525 CB LEU B 15 1.559 -1.534 3.013 1.00 0.00 C ATOM 526 CG LEU B 15 0.501 -0.602 2.413 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.821 -1.369 2.342 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.298 0.664 3.252 1.00 0.00 C ATOM 0 H LEU B 15 3.020 -1.507 1.031 1.00 0.00 H new ATOM 0 HA LEU B 15 2.966 0.064 3.331 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.562 -2.462 2.441 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.256 -1.787 4.029 1.00 0.00 H new ATOM 0 HG LEU B 15 0.840 -0.289 1.425 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.592 -0.726 1.918 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.697 -2.251 1.713 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.117 -1.677 3.345 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.461 1.292 2.785 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.026 0.388 4.255 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.237 1.215 3.313 1.00 0.00 H new ATOM 540 N TYR B 16 4.325 -2.914 3.857 1.00 0.00 N ATOM 541 CA TYR B 16 5.223 -3.627 4.772 1.00 0.00 C ATOM 542 C TYR B 16 6.540 -2.865 5.016 1.00 0.00 C ATOM 543 O TYR B 16 6.967 -2.738 6.164 1.00 0.00 O ATOM 544 CB TYR B 16 5.492 -5.040 4.231 1.00 0.00 C ATOM 545 CG TYR B 16 6.654 -5.727 4.923 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.552 -6.093 6.279 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.875 -5.896 4.241 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.667 -6.623 6.956 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.993 -6.427 4.909 1.00 0.00 C ATOM 550 CZ TYR B 16 8.893 -6.793 6.271 1.00 0.00 C ATOM 551 OH TYR B 16 9.981 -7.297 6.918 1.00 0.00 O ATOM 0 H TYR B 16 4.129 -3.421 2.994 1.00 0.00 H new ATOM 0 HA TYR B 16 4.728 -3.699 5.741 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.594 -5.646 4.351 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.696 -4.981 3.162 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.615 -5.967 6.801 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.953 -5.617 3.201 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.586 -6.899 7.997 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.927 -6.555 4.382 1.00 0.00 H new ATOM 0 HH TYR B 16 10.737 -7.347 6.297 1.00 0.00 H new ATOM 561 N LEU B 17 7.169 -2.323 3.966 1.00 0.00 N ATOM 562 CA LEU B 17 8.442 -1.596 4.069 1.00 0.00 C ATOM 563 C LEU B 17 8.299 -0.255 4.809 1.00 0.00 C ATOM 564 O LEU B 17 9.219 0.139 5.526 1.00 0.00 O ATOM 565 CB LEU B 17 9.041 -1.433 2.659 1.00 0.00 C ATOM 566 CG LEU B 17 9.623 -2.748 2.089 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.931 -2.580 0.597 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.904 -3.189 2.818 1.00 0.00 C ATOM 0 H LEU B 17 6.807 -2.377 3.014 1.00 0.00 H new ATOM 0 HA LEU B 17 9.132 -2.180 4.679 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.270 -1.062 1.984 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.827 -0.679 2.690 1.00 0.00 H new ATOM 0 HG LEU B 17 8.869 -3.520 2.239 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.340 -3.510 0.203 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.014 -2.332 0.062 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.658 -1.778 0.463 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.271 -4.117 2.379 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.664 -2.414 2.718 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.685 -3.349 3.874 1.00 0.00 H new ATOM 580 N VAL B 18 7.145 0.409 4.700 1.00 0.00 N ATOM 581 CA VAL B 18 6.789 1.593 5.511 1.00 0.00 C ATOM 582 C VAL B 18 6.483 1.204 6.964 1.00 0.00 C ATOM 583 O VAL B 18 7.060 1.763 7.896 1.00 0.00 O ATOM 584 CB VAL B 18 5.573 2.331 4.901 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.032 3.474 5.780 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.963 2.921 3.544 1.00 0.00 C ATOM 0 H VAL B 18 6.416 0.141 4.038 1.00 0.00 H new ATOM 0 HA VAL B 18 7.650 2.261 5.506 1.00 0.00 H new ATOM 0 HB VAL B 18 4.783 1.585 4.812 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.181 3.942 5.285 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.716 3.074 6.743 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.815 4.216 5.935 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.107 3.441 3.114 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.786 3.624 3.676 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.274 2.119 2.875 1.00 0.00 H new ATOM 596 N CYS B 19 5.551 0.266 7.156 1.00 0.00 N ATOM 597 CA CYS B 19 4.936 -0.025 8.460 1.00 0.00 C ATOM 598 C CYS B 19 5.788 -0.891 9.406 1.00 0.00 C ATOM 599 O CYS B 19 5.747 -0.687 10.623 1.00 0.00 O ATOM 600 CB CYS B 19 3.585 -0.701 8.197 1.00 0.00 C ATOM 601 SG CYS B 19 2.530 -0.895 9.649 1.00 0.00 S ATOM 0 H CYS B 19 5.196 -0.322 6.402 1.00 0.00 H new ATOM 0 HA CYS B 19 4.829 0.925 8.983 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.045 -0.120 7.450 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.767 -1.685 7.765 1.00 0.00 H new ATOM 606 N GLY B 20 6.555 -1.847 8.869 1.00 0.00 N ATOM 607 CA GLY B 20 7.341 -2.839 9.621 1.00 0.00 C ATOM 608 C GLY B 20 6.611 -4.172 9.832 1.00 0.00 C ATOM 609 O GLY B 20 5.533 -4.411 9.288 1.00 0.00 O ATOM 0 H GLY B 20 6.651 -1.957 7.859 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.275 -3.026 9.092 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.603 -2.421 10.593 1.00 0.00 H new ATOM 613 N GLU B 21 7.208 -5.047 10.651 1.00 0.00 N ATOM 614 CA GLU B 21 6.756 -6.432 10.905 1.00 0.00 C ATOM 615 C GLU B 21 5.374 -6.543 11.583 1.00 0.00 C ATOM 616 O GLU B 21 4.752 -7.609 11.552 1.00 0.00 O ATOM 617 CB GLU B 21 7.808 -7.173 11.749 1.00 0.00 C ATOM 618 CG GLU B 21 9.139 -7.361 11.010 1.00 0.00 C ATOM 619 CD GLU B 21 10.138 -8.152 11.870 1.00 0.00 C ATOM 620 OE1 GLU B 21 10.881 -7.530 12.666 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 10.190 -9.400 11.754 1.00 0.00 O ATOM 0 H GLU B 21 8.049 -4.807 11.176 1.00 0.00 H new ATOM 0 HA GLU B 21 6.643 -6.893 9.924 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.985 -6.618 12.670 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.416 -8.149 12.035 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.967 -7.886 10.070 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.560 -6.388 10.759 1.00 0.00 H new ATOM 628 N ARG B 22 4.864 -5.443 12.149 1.00 0.00 N ATOM 629 CA ARG B 22 3.492 -5.318 12.674 1.00 0.00 C ATOM 630 C ARG B 22 2.394 -5.420 11.595 1.00 0.00 C ATOM 631 O ARG B 22 1.232 -5.667 11.932 1.00 0.00 O ATOM 632 CB ARG B 22 3.364 -4.026 13.494 1.00 0.00 C ATOM 633 CG ARG B 22 3.760 -2.763 12.718 1.00 0.00 C ATOM 634 CD ARG B 22 3.530 -1.532 13.592 1.00 0.00 C ATOM 635 NE ARG B 22 4.116 -0.337 12.969 1.00 0.00 N ATOM 636 CZ ARG B 22 3.963 0.922 13.352 1.00 0.00 C ATOM 637 NH1 ARG B 22 3.146 1.265 14.327 1.00 0.00 N ATOM 638 NH2 ARG B 22 4.649 1.863 12.741 1.00 0.00 N1+ ATOM 0 H ARG B 22 5.408 -4.587 12.259 1.00 0.00 H new ATOM 0 HA ARG B 22 3.323 -6.177 13.323 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.334 -3.924 13.837 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.989 -4.107 14.383 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.807 -2.820 12.421 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.173 -2.687 11.803 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.461 -1.382 13.744 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.973 -1.690 14.575 1.00 0.00 H new ATOM 0 HE ARG B 22 4.706 -0.494 12.152 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.605 0.551 14.814 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.054 2.245 14.594 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.288 1.619 11.984 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.542 2.837 13.024 1.00 0.00 H new ATOM 652 N GLY B 23 2.746 -5.265 10.311 1.00 0.00 N ATOM 653 CA GLY B 23 1.868 -5.515 9.161 1.00 0.00 C ATOM 654 C GLY B 23 0.809 -4.436 8.930 1.00 0.00 C ATOM 655 O GLY B 23 0.811 -3.377 9.552 1.00 0.00 O ATOM 0 H GLY B 23 3.677 -4.953 10.037 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.481 -5.604 8.264 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.368 -6.473 9.302 1.00 0.00 H new ATOM 659 N HIS B 24 -0.112 -4.718 8.015 1.00 0.00 N ATOM 660 CA HIS B 24 -1.158 -3.797 7.552 1.00 0.00 C ATOM 661 C HIS B 24 -2.453 -4.543 7.166 1.00 0.00 C ATOM 662 O HIS B 24 -2.438 -5.754 6.919 1.00 0.00 O ATOM 663 CB HIS B 24 -0.595 -2.968 6.389 1.00 0.00 C ATOM 664 CG HIS B 24 -0.046 -3.810 5.270 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.799 -4.382 4.250 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.272 -4.089 5.062 1.00 0.00 C ATOM 667 CE1 HIS B 24 0.091 -4.982 3.442 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.343 -4.832 3.908 1.00 0.00 N ATOM 0 H HIS B 24 -0.157 -5.627 7.555 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.440 -3.127 8.365 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.382 -2.323 5.997 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.194 -2.316 6.765 1.00 0.00 H new ATOM 0 HD2 HIS B 24 2.101 -3.785 5.684 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.165 -5.514 2.538 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.192 -5.203 3.482 1.00 0.00 H new ATOM 676 N PHE B 25 -3.581 -3.824 7.132 1.00 0.00 N ATOM 677 CA PHE B 25 -4.910 -4.408 6.909 1.00 0.00 C ATOM 678 C PHE B 25 -5.280 -4.600 5.424 1.00 0.00 C ATOM 679 O PHE B 25 -6.225 -5.333 5.126 1.00 0.00 O ATOM 680 CB PHE B 25 -5.954 -3.584 7.679 1.00 0.00 C ATOM 681 CG PHE B 25 -5.999 -2.098 7.368 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.611 -1.640 6.185 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.461 -1.169 8.282 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.697 -0.262 5.921 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.564 0.210 8.025 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.189 0.664 6.850 1.00 0.00 C ATOM 0 H PHE B 25 -3.598 -2.812 7.259 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.892 -5.426 7.299 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.939 -4.006 7.478 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.767 -3.705 8.746 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.015 -2.350 5.479 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.970 -1.516 9.179 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.153 0.085 5.006 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.162 0.921 8.731 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.279 1.723 6.661 1.00 0.00 H new ATOM 696 N TYR B 26 -4.544 -3.996 4.483 1.00 0.00 N ATOM 697 CA TYR B 26 -4.692 -4.261 3.045 1.00 0.00 C ATOM 698 C TYR B 26 -3.960 -5.558 2.641 1.00 0.00 C ATOM 699 O TYR B 26 -2.794 -5.547 2.245 1.00 0.00 O ATOM 700 CB TYR B 26 -4.225 -3.043 2.232 1.00 0.00 C ATOM 701 CG TYR B 26 -4.184 -3.277 0.729 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.373 -3.340 -0.024 1.00 0.00 C ATOM 703 CD2 TYR B 26 -2.948 -3.480 0.086 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.323 -3.587 -1.412 1.00 0.00 C ATOM 705 CE2 TYR B 26 -2.887 -3.731 -1.292 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.076 -3.775 -2.053 1.00 0.00 C ATOM 707 OH TYR B 26 -4.015 -4.006 -3.395 1.00 0.00 O ATOM 0 H TYR B 26 -3.825 -3.306 4.698 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.747 -4.420 2.820 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.890 -2.204 2.440 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.230 -2.753 2.571 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.326 -3.199 0.463 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.035 -3.442 0.662 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.237 -3.633 -1.985 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.932 -3.890 -1.771 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.784 -3.175 -3.860 1.00 0.00 H new ATOM 717 N THR B 27 -4.662 -6.691 2.722 1.00 0.00 N ATOM 718 CA THR B 27 -4.180 -8.006 2.268 1.00 0.00 C ATOM 719 C THR B 27 -5.113 -8.508 1.152 1.00 0.00 C ATOM 720 O THR B 27 -6.127 -9.144 1.456 1.00 0.00 O ATOM 721 CB THR B 27 -4.026 -8.970 3.456 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.203 -9.003 4.235 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.865 -8.523 4.358 1.00 0.00 C ATOM 0 H THR B 27 -5.603 -6.725 3.113 1.00 0.00 H new ATOM 0 HA THR B 27 -3.180 -7.934 1.841 1.00 0.00 H new ATOM 0 HB THR B 27 -3.828 -9.962 3.050 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.985 -9.045 3.645 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.767 -9.214 5.195 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.939 -8.516 3.783 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.064 -7.520 4.737 1.00 0.00 H new ATOM 731 N PRO B 28 -4.830 -8.168 -0.127 1.00 0.00 N ATOM 732 CA PRO B 28 -5.735 -8.393 -1.253 1.00 0.00 C ATOM 733 C PRO B 28 -5.824 -9.876 -1.640 1.00 0.00 C ATOM 734 O PRO B 28 -4.944 -10.676 -1.324 1.00 0.00 O ATOM 735 CB PRO B 28 -5.180 -7.549 -2.406 1.00 0.00 C ATOM 736 CG PRO B 28 -3.683 -7.504 -2.114 1.00 0.00 C ATOM 737 CD PRO B 28 -3.646 -7.455 -0.589 1.00 0.00 C ATOM 0 HA PRO B 28 -6.754 -8.104 -0.995 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.388 -8.004 -3.375 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.618 -6.551 -2.422 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.167 -8.381 -2.505 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.209 -6.630 -2.560 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.738 -7.921 -0.207 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.649 -6.425 -0.233 1.00 0.00 H new ATOM 745 N LYS B 29 -6.886 -10.230 -2.371 1.00 0.00 N ATOM 746 CA LYS B 29 -7.138 -11.583 -2.887 1.00 0.00 C ATOM 747 C LYS B 29 -8.113 -11.558 -4.085 1.00 0.00 C ATOM 748 O LYS B 29 -9.127 -10.852 -4.052 1.00 0.00 O ATOM 749 CB LYS B 29 -7.665 -12.463 -1.731 1.00 0.00 C ATOM 750 CG LYS B 29 -7.725 -13.969 -2.037 1.00 0.00 C ATOM 751 CD LYS B 29 -6.374 -14.672 -2.266 1.00 0.00 C ATOM 752 CE LYS B 29 -5.452 -14.672 -1.034 1.00 0.00 C ATOM 753 NZ LYS B 29 -4.491 -13.537 -1.015 1.00 0.00 N1+ ATOM 0 H LYS B 29 -7.616 -9.566 -2.628 1.00 0.00 H new ATOM 0 HA LYS B 29 -6.208 -12.010 -3.263 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -7.030 -12.310 -0.859 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -8.665 -12.122 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -8.234 -14.466 -1.211 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -8.341 -14.114 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -6.559 -15.703 -2.569 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -5.858 -14.185 -3.093 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -6.063 -14.636 -0.132 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -4.896 -15.609 -1.005 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -4.108 -13.423 -0.055 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -3.713 -13.730 -1.678 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -4.979 -12.664 -1.299 1.00 0.00 H new ATOM 767 N THR B 30 -7.808 -12.334 -5.134 1.00 0.00 N ATOM 768 CA THR B 30 -8.650 -12.515 -6.341 1.00 0.00 C ATOM 769 C THR B 30 -9.618 -13.690 -6.165 1.00 0.00 C ATOM 770 O THR B 30 -10.846 -13.468 -6.255 1.00 0.00 O ATOM 771 CB THR B 30 -7.787 -12.716 -7.593 1.00 0.00 C ATOM 772 OG1 THR B 30 -6.931 -11.602 -7.746 1.00 0.00 O ATOM 773 CG2 THR B 30 -8.615 -12.816 -8.877 1.00 0.00 C ATOM 774 OXT THR B 30 -9.150 -14.825 -5.916 1.00 0.00 O1- ATOM 0 H THR B 30 -6.943 -12.873 -5.174 1.00 0.00 H new ATOM 0 HA THR B 30 -9.235 -11.605 -6.473 1.00 0.00 H new ATOM 0 HB THR B 30 -7.243 -13.650 -7.450 1.00 0.00 H new ATOM 0 HG1 THR B 30 -6.375 -11.724 -8.544 1.00 0.00 H new ATOM 0 HG21 THR B 30 -7.950 -12.958 -9.729 1.00 0.00 H new ATOM 0 HG22 THR B 30 -9.297 -13.663 -8.805 1.00 0.00 H new ATOM 0 HG23 THR B 30 -9.188 -11.899 -9.013 1.00 0.00 H new TER 782 THR B 30