USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 366 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 5 GLN : amide:sc= -0.776 K(o=-2.4,f=-0.62) USER MOD Set 1.2: A 15 GLN : amide:sc= -1.62 K(o=-2.4,f=-3.9!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0686 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0382 USER MOD Single : A 12 SER OG : rot 180:sc= -0.533 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.54 X(o=-0.54,f=-0.68!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 GLU N :NH3+ -176:sc= -0.173 (180deg=-0.189) USER MOD Single : B 3 ASN : amide:sc= -1.57 K(o=-1.6,f=-0.46) USER MOD Single : B 4 GLN : amide:sc= -1.13 X(o=-1.1,f=-0.75) USER MOD Single : B 5 HIS : no HD1:sc= -1.15 K(o=-1.2,f=-2.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.597 -0.538 15.669 1.00 0.00 N ATOM 2 CA GLY A 1 4.793 -1.702 15.199 1.00 0.00 C ATOM 3 C GLY A 1 3.605 -1.203 14.379 1.00 0.00 C ATOM 4 O GLY A 1 2.537 -0.951 14.902 1.00 0.00 O ATOM 0 H1 GLY A 1 6.406 -0.878 16.227 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.944 -0.001 14.848 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.003 0.078 16.260 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.412 -2.365 14.595 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.442 -2.283 16.052 1.00 0.00 H new ATOM 10 N ILE A 2 3.780 -1.053 13.094 1.00 0.00 N ATOM 11 CA ILE A 2 2.660 -0.569 12.242 1.00 0.00 C ATOM 12 C ILE A 2 1.567 -1.637 12.174 1.00 0.00 C ATOM 13 O ILE A 2 0.393 -1.333 12.133 1.00 0.00 O ATOM 14 CB ILE A 2 3.179 -0.283 10.833 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.016 0.152 9.940 1.00 0.00 C ATOM 16 CG2 ILE A 2 3.816 -1.546 10.255 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.557 0.624 8.592 1.00 0.00 C ATOM 0 H ILE A 2 4.651 -1.245 12.599 1.00 0.00 H new ATOM 0 HA ILE A 2 2.248 0.344 12.672 1.00 0.00 H new ATOM 0 HB ILE A 2 3.924 0.512 10.877 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.324 -0.678 9.796 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.456 0.954 10.420 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.185 -1.340 9.250 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.645 -1.858 10.890 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.072 -2.342 10.212 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.728 0.934 7.956 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.231 1.466 8.745 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.098 -0.191 8.112 1.00 0.00 H new ATOM 29 N VAL A 3 1.943 -2.887 12.161 1.00 0.00 N ATOM 30 CA VAL A 3 0.923 -3.970 12.093 1.00 0.00 C ATOM 31 C VAL A 3 0.509 -4.376 13.510 1.00 0.00 C ATOM 32 O VAL A 3 -0.448 -5.102 13.703 1.00 0.00 O ATOM 33 CB VAL A 3 1.512 -5.183 11.368 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.380 -6.090 10.885 1.00 0.00 C ATOM 35 CG2 VAL A 3 2.334 -4.710 10.165 1.00 0.00 C ATOM 0 H VAL A 3 2.912 -3.204 12.195 1.00 0.00 H new ATOM 0 HA VAL A 3 0.050 -3.609 11.549 1.00 0.00 H new ATOM 0 HB VAL A 3 2.154 -5.737 12.053 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.800 -6.953 10.369 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.205 -6.428 11.740 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.263 -5.536 10.201 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.753 -5.574 9.649 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.692 -4.155 9.481 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.142 -4.064 10.508 1.00 0.00 H new ATOM 45 N GLU A 4 1.222 -3.920 14.502 1.00 0.00 N ATOM 46 CA GLU A 4 0.871 -4.285 15.904 1.00 0.00 C ATOM 47 C GLU A 4 -0.200 -3.330 16.437 1.00 0.00 C ATOM 48 O GLU A 4 -1.064 -3.716 17.199 1.00 0.00 O ATOM 49 CB GLU A 4 2.121 -4.188 16.781 1.00 0.00 C ATOM 50 CG GLU A 4 1.837 -4.817 18.147 1.00 0.00 C ATOM 51 CD GLU A 4 1.838 -3.728 19.222 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.414 -2.681 18.978 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.258 -3.959 20.271 1.00 0.00 O ATOM 0 H GLU A 4 2.033 -3.310 14.403 1.00 0.00 H new ATOM 0 HA GLU A 4 0.485 -5.304 15.925 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.956 -4.698 16.300 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.413 -3.145 16.903 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.873 -5.326 18.131 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.591 -5.570 18.376 1.00 0.00 H new ATOM 60 N GLN A 5 -0.149 -2.084 16.050 1.00 0.00 N ATOM 61 CA GLN A 5 -1.163 -1.110 16.545 1.00 0.00 C ATOM 62 C GLN A 5 -2.165 -0.788 15.431 1.00 0.00 C ATOM 63 O GLN A 5 -2.716 0.293 15.376 1.00 0.00 O ATOM 64 CB GLN A 5 -0.459 0.174 16.983 1.00 0.00 C ATOM 65 CG GLN A 5 -1.298 0.877 18.051 1.00 0.00 C ATOM 66 CD GLN A 5 -1.016 2.380 18.016 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.241 2.884 18.805 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.618 3.123 17.129 1.00 0.00 N ATOM 0 H GLN A 5 0.549 -1.699 15.414 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.696 -1.544 17.391 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.531 -0.058 17.377 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.315 0.833 16.127 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.358 0.691 17.876 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.062 0.475 19.036 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.268 2.700 16.467 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.438 4.127 17.098 1.00 0.00 H new ATOM 77 N CYS A 6 -2.409 -1.717 14.545 1.00 0.00 N ATOM 78 CA CYS A 6 -3.379 -1.454 13.443 1.00 0.00 C ATOM 79 C CYS A 6 -3.941 -2.780 12.924 1.00 0.00 C ATOM 80 O CYS A 6 -4.466 -2.857 11.832 1.00 0.00 O ATOM 81 CB CYS A 6 -2.672 -0.721 12.301 1.00 0.00 C ATOM 82 SG CYS A 6 -3.141 1.028 12.315 1.00 0.00 S ATOM 0 H CYS A 6 -1.980 -2.643 14.537 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.194 -0.838 13.822 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.592 -0.819 12.407 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.940 -1.172 11.346 1.00 0.00 H new ATOM 87 N CYS A 7 -3.840 -3.825 13.701 1.00 0.00 N ATOM 88 CA CYS A 7 -4.372 -5.141 13.249 1.00 0.00 C ATOM 89 C CYS A 7 -5.498 -5.580 14.188 1.00 0.00 C ATOM 90 O CYS A 7 -6.359 -6.356 13.823 1.00 0.00 O ATOM 91 CB CYS A 7 -3.248 -6.182 13.268 1.00 0.00 C ATOM 92 SG CYS A 7 -3.948 -7.837 13.043 1.00 0.00 S ATOM 0 H CYS A 7 -3.413 -3.823 14.627 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.760 -5.051 12.234 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.529 -5.970 12.477 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.707 -6.130 14.213 1.00 0.00 H new ATOM 97 N THR A 8 -5.501 -5.089 15.397 1.00 0.00 N ATOM 98 CA THR A 8 -6.572 -5.477 16.356 1.00 0.00 C ATOM 99 C THR A 8 -7.442 -4.257 16.668 1.00 0.00 C ATOM 100 O THR A 8 -8.655 -4.329 16.666 1.00 0.00 O ATOM 101 CB THR A 8 -5.938 -5.998 17.649 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.056 -5.015 18.172 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.158 -7.281 17.356 1.00 0.00 C ATOM 0 H THR A 8 -4.808 -4.436 15.762 1.00 0.00 H new ATOM 0 HA THR A 8 -7.189 -6.260 15.915 1.00 0.00 H new ATOM 0 HB THR A 8 -6.720 -6.209 18.378 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.651 -5.347 19.000 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.707 -7.651 18.277 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.835 -8.035 16.955 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.375 -7.072 16.627 1.00 0.00 H new ATOM 111 N SER A 9 -6.831 -3.134 16.934 1.00 0.00 N ATOM 112 CA SER A 9 -7.619 -1.909 17.243 1.00 0.00 C ATOM 113 C SER A 9 -8.173 -1.315 15.946 1.00 0.00 C ATOM 114 O SER A 9 -7.677 -1.582 14.869 1.00 0.00 O ATOM 115 CB SER A 9 -6.715 -0.885 17.931 1.00 0.00 C ATOM 116 OG SER A 9 -5.434 -0.899 17.314 1.00 0.00 O ATOM 0 H SER A 9 -5.818 -3.013 16.950 1.00 0.00 H new ATOM 0 HA SER A 9 -8.447 -2.166 17.904 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.154 0.110 17.861 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.623 -1.119 18.992 1.00 0.00 H new ATOM 0 HG SER A 9 -4.853 -0.242 17.752 1.00 0.00 H new ATOM 122 N ILE A 10 -9.196 -0.510 16.040 1.00 0.00 N ATOM 123 CA ILE A 10 -9.777 0.099 14.810 1.00 0.00 C ATOM 124 C ILE A 10 -9.036 1.397 14.486 1.00 0.00 C ATOM 125 O ILE A 10 -9.573 2.480 14.609 1.00 0.00 O ATOM 126 CB ILE A 10 -11.259 0.401 15.039 1.00 0.00 C ATOM 127 CG1 ILE A 10 -11.906 -0.761 15.798 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.957 0.575 13.689 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.562 -2.078 15.101 1.00 0.00 C ATOM 0 H ILE A 10 -9.654 -0.248 16.913 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.674 -0.597 13.977 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.357 1.317 15.622 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.551 -0.779 16.829 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.987 -0.628 15.835 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.013 0.790 13.851 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -11.497 1.401 13.146 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.858 -0.342 13.108 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.022 -2.906 15.640 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.938 -2.057 14.078 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.480 -2.210 15.087 1.00 0.00 H new ATOM 141 N CYS A 11 -7.802 1.297 14.069 1.00 0.00 N ATOM 142 CA CYS A 11 -7.027 2.525 13.736 1.00 0.00 C ATOM 143 C CYS A 11 -7.435 3.025 12.347 1.00 0.00 C ATOM 144 O CYS A 11 -8.376 2.536 11.754 1.00 0.00 O ATOM 145 CB CYS A 11 -5.531 2.200 13.747 1.00 0.00 C ATOM 146 SG CYS A 11 -5.159 1.010 12.434 1.00 0.00 S ATOM 0 H CYS A 11 -7.299 0.419 13.945 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.235 3.300 14.474 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.950 3.111 13.602 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.245 1.790 14.715 1.00 0.00 H new ATOM 151 N SER A 12 -6.737 3.996 11.827 1.00 0.00 N ATOM 152 CA SER A 12 -7.087 4.526 10.479 1.00 0.00 C ATOM 153 C SER A 12 -5.803 4.775 9.681 1.00 0.00 C ATOM 154 O SER A 12 -4.820 4.080 9.839 1.00 0.00 O ATOM 155 CB SER A 12 -7.858 5.838 10.634 1.00 0.00 C ATOM 156 OG SER A 12 -6.937 6.904 10.832 1.00 0.00 O ATOM 0 H SER A 12 -5.940 4.446 12.277 1.00 0.00 H new ATOM 0 HA SER A 12 -7.707 3.802 9.950 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.463 6.025 9.747 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.543 5.773 11.479 1.00 0.00 H new ATOM 0 HG SER A 12 -7.428 7.747 10.930 1.00 0.00 H new ATOM 162 N LEU A 13 -5.805 5.760 8.824 1.00 0.00 N ATOM 163 CA LEU A 13 -4.583 6.047 8.018 1.00 0.00 C ATOM 164 C LEU A 13 -3.586 6.843 8.866 1.00 0.00 C ATOM 165 O LEU A 13 -2.543 7.250 8.395 1.00 0.00 O ATOM 166 CB LEU A 13 -4.964 6.866 6.783 1.00 0.00 C ATOM 167 CG LEU A 13 -4.781 6.013 5.528 1.00 0.00 C ATOM 168 CD1 LEU A 13 -6.119 5.882 4.801 1.00 0.00 C ATOM 169 CD2 LEU A 13 -3.761 6.680 4.604 1.00 0.00 C ATOM 0 H LEU A 13 -6.598 6.377 8.647 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.128 5.107 7.706 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.999 7.200 6.860 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.344 7.760 6.721 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.423 5.023 5.810 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.989 5.274 3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.846 5.407 5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.478 6.872 4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.629 6.073 3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.119 7.670 4.322 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.807 6.773 5.122 1.00 0.00 H new ATOM 181 N TYR A 14 -3.898 7.071 10.111 1.00 0.00 N ATOM 182 CA TYR A 14 -2.971 7.844 10.986 1.00 0.00 C ATOM 183 C TYR A 14 -1.813 6.945 11.435 1.00 0.00 C ATOM 184 O TYR A 14 -0.972 7.346 12.215 1.00 0.00 O ATOM 185 CB TYR A 14 -3.740 8.342 12.215 1.00 0.00 C ATOM 186 CG TYR A 14 -2.770 8.841 13.259 1.00 0.00 C ATOM 187 CD1 TYR A 14 -1.925 9.920 12.971 1.00 0.00 C ATOM 188 CD2 TYR A 14 -2.714 8.223 14.513 1.00 0.00 C ATOM 189 CE1 TYR A 14 -1.026 10.382 13.939 1.00 0.00 C ATOM 190 CE2 TYR A 14 -1.814 8.685 15.482 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.969 9.764 15.195 1.00 0.00 C ATOM 192 OH TYR A 14 -0.082 10.218 16.149 1.00 0.00 O ATOM 0 H TYR A 14 -4.757 6.755 10.562 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.570 8.693 10.433 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.423 9.142 11.928 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.348 7.536 12.626 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.967 10.395 12.002 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.365 7.390 14.734 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.376 11.215 13.718 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.772 8.209 16.450 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.173 9.680 16.963 1.00 0.00 H new ATOM 202 N GLN A 15 -1.763 5.735 10.957 1.00 0.00 N ATOM 203 CA GLN A 15 -0.661 4.820 11.370 1.00 0.00 C ATOM 204 C GLN A 15 0.357 4.674 10.233 1.00 0.00 C ATOM 205 O GLN A 15 1.550 4.627 10.461 1.00 0.00 O ATOM 206 CB GLN A 15 -1.245 3.446 11.705 1.00 0.00 C ATOM 207 CG GLN A 15 -0.108 2.464 11.984 1.00 0.00 C ATOM 208 CD GLN A 15 -0.112 2.090 13.467 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.052 0.938 13.816 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.294 3.025 14.359 1.00 0.00 N ATOM 0 H GLN A 15 -2.435 5.339 10.300 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.161 5.235 12.245 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.899 3.519 12.574 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.855 3.087 10.877 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.227 1.570 11.372 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.848 2.911 11.713 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.431 3.992 14.064 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.299 2.789 15.351 1.00 0.00 H new ATOM 219 N LEU A 16 -0.102 4.601 9.015 1.00 0.00 N ATOM 220 CA LEU A 16 0.849 4.456 7.871 1.00 0.00 C ATOM 221 C LEU A 16 1.141 5.824 7.250 1.00 0.00 C ATOM 222 O LEU A 16 1.824 5.927 6.251 1.00 0.00 O ATOM 223 CB LEU A 16 0.303 3.506 6.783 1.00 0.00 C ATOM 224 CG LEU A 16 -1.234 3.454 6.760 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.747 2.709 7.995 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.818 4.873 6.710 1.00 0.00 C ATOM 0 H LEU A 16 -1.089 4.635 8.760 1.00 0.00 H new ATOM 0 HA LEU A 16 1.768 4.024 8.268 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.666 3.830 5.808 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.694 2.503 6.952 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.556 2.920 5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.836 2.675 7.973 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.353 1.693 7.997 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.418 3.228 8.896 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.907 4.818 6.694 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.495 5.430 7.589 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.467 5.379 5.811 1.00 0.00 H new ATOM 238 N GLU A 17 0.630 6.877 7.826 1.00 0.00 N ATOM 239 CA GLU A 17 0.884 8.228 7.252 1.00 0.00 C ATOM 240 C GLU A 17 2.255 8.732 7.705 1.00 0.00 C ATOM 241 O GLU A 17 2.811 9.646 7.129 1.00 0.00 O ATOM 242 CB GLU A 17 -0.198 9.196 7.730 1.00 0.00 C ATOM 243 CG GLU A 17 -1.367 9.176 6.745 1.00 0.00 C ATOM 244 CD GLU A 17 -2.458 10.132 7.230 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.859 10.008 8.376 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.875 10.971 6.449 1.00 0.00 O ATOM 0 H GLU A 17 0.050 6.861 8.665 1.00 0.00 H new ATOM 0 HA GLU A 17 0.864 8.167 6.164 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.541 8.913 8.725 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.209 10.204 7.808 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.025 9.470 5.753 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.766 8.165 6.658 1.00 0.00 H new ATOM 253 N ASN A 18 2.808 8.142 8.728 1.00 0.00 N ATOM 254 CA ASN A 18 4.145 8.584 9.209 1.00 0.00 C ATOM 255 C ASN A 18 5.211 7.683 8.594 1.00 0.00 C ATOM 256 O ASN A 18 6.364 8.049 8.476 1.00 0.00 O ATOM 257 CB ASN A 18 4.202 8.479 10.734 1.00 0.00 C ATOM 258 CG ASN A 18 5.348 9.342 11.262 1.00 0.00 C ATOM 259 OD1 ASN A 18 6.339 9.537 10.588 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.253 9.872 12.450 1.00 0.00 N ATOM 0 H ASN A 18 2.391 7.372 9.252 1.00 0.00 H new ATOM 0 HA ASN A 18 4.321 9.619 8.916 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.257 8.806 11.167 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.347 7.441 11.033 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.011 10.450 12.813 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.421 9.708 13.016 1.00 0.00 H new ATOM 267 N TYR A 19 4.825 6.501 8.203 1.00 0.00 N ATOM 268 CA TYR A 19 5.798 5.559 7.594 1.00 0.00 C ATOM 269 C TYR A 19 6.176 6.045 6.193 1.00 0.00 C ATOM 270 O TYR A 19 7.217 5.704 5.668 1.00 0.00 O ATOM 271 CB TYR A 19 5.154 4.177 7.503 1.00 0.00 C ATOM 272 CG TYR A 19 5.264 3.484 8.839 1.00 0.00 C ATOM 273 CD1 TYR A 19 6.466 2.873 9.215 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.165 3.458 9.704 1.00 0.00 C ATOM 275 CE1 TYR A 19 6.567 2.233 10.456 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.266 2.819 10.947 1.00 0.00 C ATOM 277 CZ TYR A 19 5.468 2.208 11.322 1.00 0.00 C ATOM 278 OH TYR A 19 5.568 1.577 12.546 1.00 0.00 O ATOM 0 H TYR A 19 3.872 6.147 8.281 1.00 0.00 H new ATOM 0 HA TYR A 19 6.698 5.508 8.207 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.107 4.270 7.214 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.646 3.584 6.732 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.315 2.895 8.548 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.238 3.931 9.414 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.493 1.759 10.745 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.417 2.798 11.615 1.00 0.00 H new ATOM 0 HH TYR A 19 4.716 1.653 13.024 1.00 0.00 H new ATOM 288 N CYS A 20 5.339 6.839 5.584 1.00 0.00 N ATOM 289 CA CYS A 20 5.652 7.346 4.219 1.00 0.00 C ATOM 290 C CYS A 20 6.572 8.565 4.324 1.00 0.00 C ATOM 291 O CYS A 20 6.307 9.491 5.065 1.00 0.00 O ATOM 292 CB CYS A 20 4.354 7.743 3.512 1.00 0.00 C ATOM 293 SG CYS A 20 4.746 8.576 1.953 1.00 0.00 S ATOM 0 H CYS A 20 4.452 7.158 5.973 1.00 0.00 H new ATOM 0 HA CYS A 20 6.152 6.564 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.746 6.859 3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.766 8.402 4.151 1.00 0.00 H new ATOM 298 N ASN A 21 7.650 8.573 3.588 1.00 0.00 N ATOM 299 CA ASN A 21 8.585 9.732 3.645 1.00 0.00 C ATOM 300 C ASN A 21 8.151 10.789 2.627 1.00 0.00 C ATOM 301 O ASN A 21 8.600 11.918 2.748 1.00 0.00 O ATOM 302 CB ASN A 21 10.004 9.261 3.318 1.00 0.00 C ATOM 303 CG ASN A 21 10.847 9.250 4.595 1.00 0.00 C ATOM 304 OD1 ASN A 21 10.514 8.581 5.552 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.936 9.968 4.648 1.00 0.00 N ATOM 0 H ASN A 21 7.924 7.826 2.949 1.00 0.00 H new ATOM 0 HA ASN A 21 8.567 10.163 4.646 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.975 8.263 2.880 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.456 9.921 2.577 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.507 9.967 5.493 1.00 0.00 H new ATOM 0 HD22 ASN A 21 12.216 10.530 3.844 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N GLU B 1 -19.330 -1.290 14.327 1.00 0.00 N ATOM 314 CA GLU B 1 -19.925 -2.290 13.396 1.00 0.00 C ATOM 315 C GLU B 1 -19.050 -2.407 12.145 1.00 0.00 C ATOM 316 O GLU B 1 -19.367 -3.132 11.222 1.00 0.00 O ATOM 317 CB GLU B 1 -21.330 -1.836 12.993 1.00 0.00 C ATOM 318 CG GLU B 1 -22.268 -3.045 12.958 1.00 0.00 C ATOM 319 CD GLU B 1 -23.667 -2.592 12.542 1.00 0.00 C ATOM 320 OE1 GLU B 1 -23.961 -1.418 12.700 1.00 0.00 O ATOM 321 OE2 GLU B 1 -24.425 -3.426 12.074 1.00 0.00 O ATOM 0 H1 GLU B 1 -19.886 -1.260 15.205 1.00 0.00 H new ATOM 0 H2 GLU B 1 -18.350 -1.560 14.547 1.00 0.00 H new ATOM 0 H3 GLU B 1 -19.338 -0.351 13.880 1.00 0.00 H new ATOM 0 HA GLU B 1 -19.982 -3.259 13.891 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.701 -1.095 13.701 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.302 -1.356 12.015 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -21.892 -3.790 12.257 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -22.304 -3.519 13.939 1.00 0.00 H new ATOM 330 N VAL B 2 -17.952 -1.703 12.107 1.00 0.00 N ATOM 331 CA VAL B 2 -17.061 -1.779 10.916 1.00 0.00 C ATOM 332 C VAL B 2 -15.644 -2.148 11.360 1.00 0.00 C ATOM 333 O VAL B 2 -15.230 -1.848 12.461 1.00 0.00 O ATOM 334 CB VAL B 2 -17.037 -0.422 10.211 1.00 0.00 C ATOM 335 CG1 VAL B 2 -16.455 0.633 11.151 1.00 0.00 C ATOM 336 CG2 VAL B 2 -16.168 -0.516 8.954 1.00 0.00 C ATOM 0 H VAL B 2 -17.634 -1.079 12.849 1.00 0.00 H new ATOM 0 HA VAL B 2 -17.436 -2.539 10.230 1.00 0.00 H new ATOM 0 HB VAL B 2 -18.053 -0.141 9.933 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -16.438 1.600 10.647 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -17.071 0.701 12.047 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -15.439 0.352 11.430 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -16.150 0.451 8.451 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -15.153 -0.798 9.234 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -16.581 -1.268 8.281 1.00 0.00 H new ATOM 346 N ASN B 3 -14.898 -2.800 10.510 1.00 0.00 N ATOM 347 CA ASN B 3 -13.508 -3.189 10.883 1.00 0.00 C ATOM 348 C ASN B 3 -12.624 -3.174 9.635 1.00 0.00 C ATOM 349 O ASN B 3 -12.296 -4.205 9.084 1.00 0.00 O ATOM 350 CB ASN B 3 -13.516 -4.596 11.485 1.00 0.00 C ATOM 351 CG ASN B 3 -13.940 -4.523 12.953 1.00 0.00 C ATOM 352 OD1 ASN B 3 -13.108 -4.561 13.839 1.00 0.00 O ATOM 353 ND2 ASN B 3 -15.206 -4.420 13.250 1.00 0.00 N ATOM 0 H ASN B 3 -15.191 -3.080 9.574 1.00 0.00 H new ATOM 0 HA ASN B 3 -13.117 -2.483 11.615 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -14.201 -5.236 10.929 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -12.525 -5.043 11.404 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -15.499 -4.371 14.226 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -15.903 -4.388 12.506 1.00 0.00 H new ATOM 360 N GLN B 4 -12.236 -2.013 9.185 1.00 0.00 N ATOM 361 CA GLN B 4 -11.373 -1.937 7.972 1.00 0.00 C ATOM 362 C GLN B 4 -9.902 -2.026 8.384 1.00 0.00 C ATOM 363 O GLN B 4 -9.011 -1.881 7.570 1.00 0.00 O ATOM 364 CB GLN B 4 -11.620 -0.611 7.249 1.00 0.00 C ATOM 365 CG GLN B 4 -11.185 0.551 8.145 1.00 0.00 C ATOM 366 CD GLN B 4 -12.417 1.181 8.799 1.00 0.00 C ATOM 367 OE1 GLN B 4 -12.431 1.420 9.989 1.00 0.00 O ATOM 368 NE2 GLN B 4 -13.460 1.461 8.067 1.00 0.00 N ATOM 0 H GLN B 4 -12.478 -1.115 9.603 1.00 0.00 H new ATOM 0 HA GLN B 4 -11.614 -2.764 7.305 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -11.065 -0.588 6.311 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -12.676 -0.514 6.997 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -10.496 0.195 8.911 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -10.651 1.297 7.557 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -13.450 1.261 7.067 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -14.286 1.880 8.495 1.00 0.00 H new ATOM 377 N HIS B 5 -9.638 -2.265 9.640 1.00 0.00 N ATOM 378 CA HIS B 5 -8.223 -2.364 10.095 1.00 0.00 C ATOM 379 C HIS B 5 -7.462 -3.314 9.168 1.00 0.00 C ATOM 380 O HIS B 5 -8.034 -4.205 8.573 1.00 0.00 O ATOM 381 CB HIS B 5 -8.180 -2.901 11.527 1.00 0.00 C ATOM 382 CG HIS B 5 -8.551 -4.358 11.530 1.00 0.00 C ATOM 383 ND1 HIS B 5 -7.597 -5.363 11.550 1.00 0.00 N ATOM 384 CD2 HIS B 5 -9.767 -4.995 11.518 1.00 0.00 C ATOM 385 CE1 HIS B 5 -8.248 -6.541 11.548 1.00 0.00 C ATOM 386 NE2 HIS B 5 -9.573 -6.373 11.529 1.00 0.00 N ATOM 0 H HIS B 5 -10.340 -2.396 10.369 1.00 0.00 H new ATOM 0 HA HIS B 5 -7.761 -1.377 10.068 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -7.183 -2.768 11.946 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -8.868 -2.339 12.158 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -10.728 -4.502 11.502 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -7.759 -7.504 11.560 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -10.289 -7.099 11.524 1.00 0.00 H new ATOM 394 N LEU B 6 -6.178 -3.129 9.034 1.00 0.00 N ATOM 395 CA LEU B 6 -5.391 -4.021 8.136 1.00 0.00 C ATOM 396 C LEU B 6 -4.517 -4.954 8.977 1.00 0.00 C ATOM 397 O LEU B 6 -4.265 -4.708 10.139 1.00 0.00 O ATOM 398 CB LEU B 6 -4.493 -3.177 7.227 1.00 0.00 C ATOM 399 CG LEU B 6 -5.254 -1.940 6.740 1.00 0.00 C ATOM 400 CD1 LEU B 6 -4.406 -0.692 6.994 1.00 0.00 C ATOM 401 CD2 LEU B 6 -5.531 -2.070 5.240 1.00 0.00 C ATOM 0 H LEU B 6 -5.641 -2.401 9.506 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.077 -4.610 7.527 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.597 -2.873 7.768 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.164 -3.771 6.374 1.00 0.00 H new ATOM 0 HG LEU B 6 -6.198 -1.857 7.278 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -4.945 0.190 6.649 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -4.205 -0.600 8.061 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -3.463 -0.776 6.453 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -6.073 -1.190 4.892 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -4.587 -2.151 4.701 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -6.131 -2.961 5.057 1.00 0.00 H new ATOM 413 N CYS B 7 -4.047 -6.022 8.391 1.00 0.00 N ATOM 414 CA CYS B 7 -3.182 -6.970 9.147 1.00 0.00 C ATOM 415 C CYS B 7 -2.384 -7.823 8.159 1.00 0.00 C ATOM 416 O CYS B 7 -2.771 -8.922 7.819 1.00 0.00 O ATOM 417 CB CYS B 7 -4.052 -7.878 10.020 1.00 0.00 C ATOM 418 SG CYS B 7 -3.050 -8.540 11.376 1.00 0.00 S ATOM 0 H CYS B 7 -4.226 -6.278 7.420 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.497 -6.409 9.783 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.898 -7.318 10.417 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.461 -8.693 9.423 1.00 0.00 H new ATOM 423 N GLY B 8 -1.271 -7.322 7.695 1.00 0.00 N ATOM 424 CA GLY B 8 -0.447 -8.103 6.729 1.00 0.00 C ATOM 425 C GLY B 8 -0.991 -7.904 5.310 1.00 0.00 C ATOM 426 O GLY B 8 -2.145 -8.162 5.036 1.00 0.00 O ATOM 0 H GLY B 8 -0.897 -6.406 7.943 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.593 -7.781 6.779 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -0.466 -9.161 6.991 1.00 0.00 H new ATOM 430 N SER B 9 -0.164 -7.447 4.409 1.00 0.00 N ATOM 431 CA SER B 9 -0.626 -7.228 3.006 1.00 0.00 C ATOM 432 C SER B 9 -1.504 -5.976 2.947 1.00 0.00 C ATOM 433 O SER B 9 -1.057 -4.912 2.571 1.00 0.00 O ATOM 434 CB SER B 9 -1.425 -8.443 2.530 1.00 0.00 C ATOM 435 OG SER B 9 -0.866 -8.925 1.313 1.00 0.00 O ATOM 0 H SER B 9 0.814 -7.215 4.583 1.00 0.00 H new ATOM 0 HA SER B 9 0.239 -7.093 2.357 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.405 -9.226 3.288 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.470 -8.170 2.381 1.00 0.00 H new ATOM 0 HG SER B 9 -1.374 -9.705 1.006 1.00 0.00 H new ATOM 441 N GLU B 10 -2.752 -6.090 3.314 1.00 0.00 N ATOM 442 CA GLU B 10 -3.642 -4.894 3.270 1.00 0.00 C ATOM 443 C GLU B 10 -2.911 -3.703 3.893 1.00 0.00 C ATOM 444 O GLU B 10 -2.998 -2.592 3.410 1.00 0.00 O ATOM 445 CB GLU B 10 -4.954 -5.135 4.037 1.00 0.00 C ATOM 446 CG GLU B 10 -5.007 -6.548 4.626 1.00 0.00 C ATOM 447 CD GLU B 10 -6.333 -6.737 5.364 1.00 0.00 C ATOM 448 OE1 GLU B 10 -7.360 -6.402 4.796 1.00 0.00 O ATOM 449 OE2 GLU B 10 -6.300 -7.214 6.487 1.00 0.00 O ATOM 0 H GLU B 10 -3.191 -6.951 3.640 1.00 0.00 H new ATOM 0 HA GLU B 10 -3.889 -4.693 2.228 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.049 -4.402 4.838 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -5.801 -4.987 3.367 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -4.910 -7.289 3.833 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -4.172 -6.701 5.309 1.00 0.00 H new ATOM 456 N LEU B 11 -2.187 -3.922 4.959 1.00 0.00 N ATOM 457 CA LEU B 11 -1.455 -2.792 5.597 1.00 0.00 C ATOM 458 C LEU B 11 -0.506 -2.175 4.569 1.00 0.00 C ATOM 459 O LEU B 11 -0.458 -0.974 4.395 1.00 0.00 O ATOM 460 CB LEU B 11 -0.658 -3.303 6.797 1.00 0.00 C ATOM 461 CG LEU B 11 -0.887 -2.375 7.992 1.00 0.00 C ATOM 462 CD1 LEU B 11 0.096 -2.725 9.112 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.671 -0.921 7.561 1.00 0.00 C ATOM 0 H LEU B 11 -2.072 -4.829 5.412 1.00 0.00 H new ATOM 0 HA LEU B 11 -2.165 -2.040 5.941 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.966 -4.318 7.047 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.403 -3.343 6.552 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.908 -2.500 8.354 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.069 -2.062 9.962 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.059 -3.758 9.422 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.117 -2.604 8.751 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.834 -0.261 8.413 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.349 -0.797 7.196 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.373 -0.669 6.767 1.00 0.00 H new ATOM 475 N VAL B 12 0.241 -2.994 3.876 1.00 0.00 N ATOM 476 CA VAL B 12 1.178 -2.462 2.849 1.00 0.00 C ATOM 477 C VAL B 12 0.371 -1.746 1.761 1.00 0.00 C ATOM 478 O VAL B 12 0.869 -0.871 1.078 1.00 0.00 O ATOM 479 CB VAL B 12 2.006 -3.630 2.268 1.00 0.00 C ATOM 480 CG1 VAL B 12 1.777 -3.806 0.760 1.00 0.00 C ATOM 481 CG2 VAL B 12 3.485 -3.343 2.502 1.00 0.00 C ATOM 0 H VAL B 12 0.241 -4.009 3.979 1.00 0.00 H new ATOM 0 HA VAL B 12 1.868 -1.743 3.290 1.00 0.00 H new ATOM 0 HB VAL B 12 1.691 -4.546 2.768 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.379 -4.638 0.395 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.723 -4.012 0.574 1.00 0.00 H new ATOM 0 HG13 VAL B 12 2.066 -2.893 0.239 1.00 0.00 H new ATOM 0 HG21 VAL B 12 4.083 -4.160 2.097 1.00 0.00 H new ATOM 0 HG22 VAL B 12 3.758 -2.412 2.005 1.00 0.00 H new ATOM 0 HG23 VAL B 12 3.673 -3.252 3.572 1.00 0.00 H new ATOM 491 N GLU B 13 -0.870 -2.106 1.603 1.00 0.00 N ATOM 492 CA GLU B 13 -1.709 -1.443 0.571 1.00 0.00 C ATOM 493 C GLU B 13 -2.023 -0.019 1.033 1.00 0.00 C ATOM 494 O GLU B 13 -1.969 0.921 0.265 1.00 0.00 O ATOM 495 CB GLU B 13 -3.013 -2.222 0.388 1.00 0.00 C ATOM 496 CG GLU B 13 -2.734 -3.509 -0.392 1.00 0.00 C ATOM 497 CD GLU B 13 -3.142 -3.319 -1.853 1.00 0.00 C ATOM 498 OE1 GLU B 13 -2.833 -2.275 -2.403 1.00 0.00 O ATOM 499 OE2 GLU B 13 -3.759 -4.220 -2.397 1.00 0.00 O ATOM 0 H GLU B 13 -1.340 -2.832 2.145 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.175 -1.417 -0.379 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.446 -2.460 1.359 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.742 -1.612 -0.145 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.676 -3.763 -0.329 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -3.288 -4.340 0.046 1.00 0.00 H new ATOM 506 N ALA B 14 -2.335 0.146 2.289 1.00 0.00 N ATOM 507 CA ALA B 14 -2.635 1.508 2.809 1.00 0.00 C ATOM 508 C ALA B 14 -1.391 2.375 2.639 1.00 0.00 C ATOM 509 O ALA B 14 -1.446 3.474 2.123 1.00 0.00 O ATOM 510 CB ALA B 14 -2.996 1.420 4.294 1.00 0.00 C ATOM 0 H ALA B 14 -2.395 -0.604 2.977 1.00 0.00 H new ATOM 0 HA ALA B 14 -3.473 1.942 2.263 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -3.216 2.417 4.675 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.872 0.783 4.418 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.158 0.997 4.848 1.00 0.00 H new ATOM 516 N LEU B 15 -0.261 1.875 3.059 1.00 0.00 N ATOM 517 CA LEU B 15 1.000 2.652 2.914 1.00 0.00 C ATOM 518 C LEU B 15 1.235 2.928 1.430 1.00 0.00 C ATOM 519 O LEU B 15 1.852 3.906 1.059 1.00 0.00 O ATOM 520 CB LEU B 15 2.165 1.831 3.471 1.00 0.00 C ATOM 521 CG LEU B 15 1.982 1.631 4.974 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.510 0.252 5.368 1.00 0.00 C ATOM 523 CD2 LEU B 15 2.760 2.710 5.729 1.00 0.00 C ATOM 0 H LEU B 15 -0.158 0.960 3.497 1.00 0.00 H new ATOM 0 HA LEU B 15 0.927 3.592 3.460 1.00 0.00 H new ATOM 0 HB2 LEU B 15 2.214 0.865 2.969 1.00 0.00 H new ATOM 0 HB3 LEU B 15 3.108 2.341 3.274 1.00 0.00 H new ATOM 0 HG LEU B 15 0.924 1.703 5.227 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.381 0.106 6.440 1.00 0.00 H new ATOM 0 HD12 LEU B 15 1.958 -0.517 4.828 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.568 0.182 5.117 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.630 2.569 6.802 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.818 2.638 5.479 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.386 3.694 5.445 1.00 0.00 H new ATOM 535 N GLU B 16 0.736 2.074 0.579 1.00 0.00 N ATOM 536 CA GLU B 16 0.917 2.290 -0.881 1.00 0.00 C ATOM 537 C GLU B 16 -0.028 3.405 -1.331 1.00 0.00 C ATOM 538 O GLU B 16 0.253 4.137 -2.257 1.00 0.00 O ATOM 539 CB GLU B 16 0.591 0.998 -1.633 1.00 0.00 C ATOM 540 CG GLU B 16 0.630 1.259 -3.141 1.00 0.00 C ATOM 541 CD GLU B 16 0.673 -0.074 -3.887 1.00 0.00 C ATOM 542 OE1 GLU B 16 0.521 -1.097 -3.241 1.00 0.00 O ATOM 543 OE2 GLU B 16 0.860 -0.051 -5.093 1.00 0.00 O ATOM 0 H GLU B 16 0.211 1.237 0.833 1.00 0.00 H new ATOM 0 HA GLU B 16 1.948 2.572 -1.093 1.00 0.00 H new ATOM 0 HB2 GLU B 16 1.308 0.221 -1.369 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -0.394 0.634 -1.342 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -0.247 1.830 -3.445 1.00 0.00 H new ATOM 0 HG3 GLU B 16 1.504 1.859 -3.395 1.00 0.00 H new ATOM 550 N LEU B 17 -1.144 3.545 -0.666 1.00 0.00 N ATOM 551 CA LEU B 17 -2.105 4.620 -1.037 1.00 0.00 C ATOM 552 C LEU B 17 -1.564 5.958 -0.544 1.00 0.00 C ATOM 553 O LEU B 17 -1.790 6.992 -1.139 1.00 0.00 O ATOM 554 CB LEU B 17 -3.459 4.351 -0.378 1.00 0.00 C ATOM 555 CG LEU B 17 -4.556 5.107 -1.132 1.00 0.00 C ATOM 556 CD1 LEU B 17 -5.880 4.351 -1.005 1.00 0.00 C ATOM 557 CD2 LEU B 17 -4.709 6.507 -0.534 1.00 0.00 C ATOM 0 H LEU B 17 -1.430 2.960 0.119 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.229 4.642 -2.120 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -3.671 3.282 -0.383 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -3.436 4.667 0.665 1.00 0.00 H new ATOM 0 HG LEU B 17 -4.285 5.187 -2.185 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -6.660 4.890 -1.542 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -5.771 3.353 -1.429 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -6.153 4.270 0.047 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -5.490 7.048 -1.069 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -4.980 6.425 0.519 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -3.766 7.047 -0.625 1.00 0.00 H new ATOM 569 N VAL B 18 -0.845 5.944 0.545 1.00 0.00 N ATOM 570 CA VAL B 18 -0.283 7.215 1.075 1.00 0.00 C ATOM 571 C VAL B 18 0.967 7.564 0.279 1.00 0.00 C ATOM 572 O VAL B 18 1.007 8.538 -0.446 1.00 0.00 O ATOM 573 CB VAL B 18 0.107 7.057 2.548 1.00 0.00 C ATOM 574 CG1 VAL B 18 -0.179 8.363 3.291 1.00 0.00 C ATOM 575 CG2 VAL B 18 -0.696 5.925 3.178 1.00 0.00 C ATOM 0 H VAL B 18 -0.624 5.109 1.088 1.00 0.00 H new ATOM 0 HA VAL B 18 -1.034 8.000 0.986 1.00 0.00 H new ATOM 0 HB VAL B 18 1.169 6.822 2.616 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.098 8.253 4.340 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.402 9.170 2.845 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.241 8.598 3.219 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.414 5.818 4.225 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -1.760 6.152 3.110 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.489 4.994 2.650 1.00 0.00 H new ATOM 585 N CYS B 19 1.990 6.771 0.413 1.00 0.00 N ATOM 586 CA CYS B 19 3.242 7.046 -0.328 1.00 0.00 C ATOM 587 C CYS B 19 3.013 6.768 -1.815 1.00 0.00 C ATOM 588 O CYS B 19 2.909 7.673 -2.619 1.00 0.00 O ATOM 589 CB CYS B 19 4.358 6.143 0.199 1.00 0.00 C ATOM 590 SG CYS B 19 5.696 7.165 0.863 1.00 0.00 S ATOM 0 H CYS B 19 2.010 5.942 1.007 1.00 0.00 H new ATOM 0 HA CYS B 19 3.531 8.088 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.971 5.483 0.975 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.735 5.507 -0.602 1.00 0.00 H new ATOM 595 N GLY B 20 2.927 5.518 -2.184 1.00 0.00 N ATOM 596 CA GLY B 20 2.696 5.170 -3.615 1.00 0.00 C ATOM 597 C GLY B 20 3.557 6.061 -4.511 1.00 0.00 C ATOM 598 O GLY B 20 3.094 6.596 -5.499 1.00 0.00 O ATOM 0 H GLY B 20 3.007 4.720 -1.553 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.940 4.122 -3.788 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.643 5.298 -3.864 1.00 0.00 H new ATOM 602 N GLU B 21 4.806 6.227 -4.175 1.00 0.00 N ATOM 603 CA GLU B 21 5.690 7.083 -5.013 1.00 0.00 C ATOM 604 C GLU B 21 7.101 7.094 -4.421 1.00 0.00 C ATOM 605 O GLU B 21 8.083 7.068 -5.136 1.00 0.00 O ATOM 606 CB GLU B 21 5.134 8.508 -5.044 1.00 0.00 C ATOM 607 CG GLU B 21 6.043 9.395 -5.896 1.00 0.00 C ATOM 608 CD GLU B 21 5.403 9.610 -7.268 1.00 0.00 C ATOM 609 OE1 GLU B 21 4.501 10.427 -7.359 1.00 0.00 O ATOM 610 OE2 GLU B 21 5.823 8.951 -8.206 1.00 0.00 O ATOM 0 H GLU B 21 5.251 5.808 -3.359 1.00 0.00 H new ATOM 0 HA GLU B 21 5.728 6.686 -6.027 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.124 8.506 -5.453 1.00 0.00 H new ATOM 0 HB3 GLU B 21 5.067 8.905 -4.031 1.00 0.00 H new ATOM 0 HG2 GLU B 21 6.201 10.354 -5.402 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.022 8.929 -6.008 1.00 0.00 H new ATOM 617 N ARG B 22 7.211 7.127 -3.121 1.00 0.00 N ATOM 618 CA ARG B 22 8.560 7.133 -2.488 1.00 0.00 C ATOM 619 C ARG B 22 8.734 5.859 -1.661 1.00 0.00 C ATOM 620 O ARG B 22 9.825 5.517 -1.249 1.00 0.00 O ATOM 621 CB ARG B 22 8.702 8.355 -1.573 1.00 0.00 C ATOM 622 CG ARG B 22 7.794 9.485 -2.068 1.00 0.00 C ATOM 623 CD ARG B 22 8.179 10.791 -1.372 1.00 0.00 C ATOM 624 NE ARG B 22 8.216 11.900 -2.376 1.00 0.00 N ATOM 625 CZ ARG B 22 8.873 11.774 -3.501 1.00 0.00 C ATOM 626 NH1 ARG B 22 9.675 10.760 -3.694 1.00 0.00 N ATOM 627 NH2 ARG B 22 8.774 12.700 -4.415 1.00 0.00 N ATOM 0 H ARG B 22 6.426 7.150 -2.470 1.00 0.00 H new ATOM 0 HA ARG B 22 9.322 7.177 -3.266 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.439 8.087 -0.550 1.00 0.00 H new ATOM 0 HB3 ARG B 22 9.739 8.690 -1.558 1.00 0.00 H new ATOM 0 HG2 ARG B 22 7.888 9.595 -3.148 1.00 0.00 H new ATOM 0 HG3 ARG B 22 6.751 9.244 -1.862 1.00 0.00 H new ATOM 0 HD2 ARG B 22 7.460 11.022 -0.586 1.00 0.00 H new ATOM 0 HD3 ARG B 22 9.153 10.687 -0.893 1.00 0.00 H new ATOM 0 HE ARG B 22 7.720 12.770 -2.180 1.00 0.00 H new ATOM 0 HH11 ARG B 22 9.794 10.057 -2.964 1.00 0.00 H new ATOM 0 HH12 ARG B 22 10.182 10.671 -4.574 1.00 0.00 H new ATOM 0 HH21 ARG B 22 8.187 13.518 -4.251 1.00 0.00 H new ATOM 0 HH22 ARG B 22 9.284 12.606 -5.293 1.00 0.00 H new ATOM 641 N GLY B 23 7.665 5.152 -1.413 1.00 0.00 N ATOM 642 CA GLY B 23 7.767 3.900 -0.610 1.00 0.00 C ATOM 643 C GLY B 23 7.855 4.255 0.875 1.00 0.00 C ATOM 644 O GLY B 23 8.220 5.356 1.240 1.00 0.00 O ATOM 0 H GLY B 23 6.725 5.387 -1.732 1.00 0.00 H new ATOM 0 HA2 GLY B 23 6.900 3.266 -0.793 1.00 0.00 H new ATOM 0 HA3 GLY B 23 8.647 3.332 -0.912 1.00 0.00 H new ATOM 648 N PHE B 24 7.521 3.334 1.737 1.00 0.00 N ATOM 649 CA PHE B 24 7.585 3.624 3.198 1.00 0.00 C ATOM 650 C PHE B 24 8.657 2.748 3.851 1.00 0.00 C ATOM 651 O PHE B 24 9.826 3.076 3.848 1.00 0.00 O ATOM 652 CB PHE B 24 6.216 3.361 3.846 1.00 0.00 C ATOM 653 CG PHE B 24 5.401 2.420 2.992 1.00 0.00 C ATOM 654 CD1 PHE B 24 4.841 2.886 1.800 1.00 0.00 C ATOM 655 CD2 PHE B 24 5.201 1.091 3.387 1.00 0.00 C ATOM 656 CE1 PHE B 24 4.080 2.027 0.999 1.00 0.00 C ATOM 657 CE2 PHE B 24 4.440 0.230 2.587 1.00 0.00 C ATOM 658 CZ PHE B 24 3.880 0.698 1.393 1.00 0.00 C ATOM 0 H PHE B 24 7.207 2.395 1.494 1.00 0.00 H new ATOM 0 HA PHE B 24 7.846 4.672 3.345 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.353 2.934 4.840 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.681 4.302 3.974 1.00 0.00 H new ATOM 0 HD1 PHE B 24 4.996 3.911 1.496 1.00 0.00 H new ATOM 0 HD2 PHE B 24 5.634 0.731 4.309 1.00 0.00 H new ATOM 0 HE1 PHE B 24 3.647 2.389 0.078 1.00 0.00 H new ATOM 0 HE2 PHE B 24 4.285 -0.795 2.891 1.00 0.00 H new ATOM 0 HZ PHE B 24 3.293 0.034 0.775 1.00 0.00 H new ATOM 668 N PHE B 25 8.270 1.642 4.412 1.00 0.00 N ATOM 669 CA PHE B 25 9.264 0.745 5.067 1.00 0.00 C ATOM 670 C PHE B 25 8.809 -0.709 4.930 1.00 0.00 C ATOM 671 O PHE B 25 9.572 -1.576 4.552 1.00 0.00 O ATOM 672 CB PHE B 25 9.376 1.104 6.551 1.00 0.00 C ATOM 673 CG PHE B 25 10.091 2.424 6.696 1.00 0.00 C ATOM 674 CD1 PHE B 25 11.487 2.457 6.798 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.360 3.617 6.728 1.00 0.00 C ATOM 676 CE1 PHE B 25 12.151 3.683 6.932 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.023 4.843 6.864 1.00 0.00 C ATOM 678 CZ PHE B 25 11.418 4.875 6.964 1.00 0.00 C ATOM 0 H PHE B 25 7.304 1.316 4.447 1.00 0.00 H new ATOM 0 HA PHE B 25 10.235 0.869 4.587 1.00 0.00 H new ATOM 0 HB2 PHE B 25 8.383 1.165 6.997 1.00 0.00 H new ATOM 0 HB3 PHE B 25 9.918 0.324 7.085 1.00 0.00 H new ATOM 0 HD1 PHE B 25 12.052 1.537 6.773 1.00 0.00 H new ATOM 0 HD2 PHE B 25 8.283 3.592 6.648 1.00 0.00 H new ATOM 0 HE1 PHE B 25 13.228 3.709 7.011 1.00 0.00 H new ATOM 0 HE2 PHE B 25 9.458 5.763 6.892 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.930 5.820 7.066 1.00 0.00 H new ATOM 688 N TYR B 26 7.570 -0.981 5.235 1.00 0.00 N ATOM 689 CA TYR B 26 7.064 -2.378 5.125 1.00 0.00 C ATOM 690 C TYR B 26 7.499 -2.976 3.785 1.00 0.00 C ATOM 691 O TYR B 26 8.325 -3.865 3.732 1.00 0.00 O ATOM 692 CB TYR B 26 5.538 -2.374 5.216 1.00 0.00 C ATOM 693 CG TYR B 26 5.042 -3.780 5.452 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.226 -4.759 4.470 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.395 -4.103 6.651 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.765 -6.064 4.687 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.932 -5.407 6.868 1.00 0.00 C ATOM 698 CZ TYR B 26 4.117 -6.387 5.886 1.00 0.00 C ATOM 699 OH TYR B 26 3.662 -7.672 6.099 1.00 0.00 O ATOM 0 H TYR B 26 6.886 -0.296 5.556 1.00 0.00 H new ATOM 0 HA TYR B 26 7.474 -2.979 5.937 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.214 -1.722 6.027 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.110 -1.976 4.296 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.723 -4.509 3.545 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.253 -3.347 7.409 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.909 -6.821 3.930 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.433 -5.656 7.793 1.00 0.00 H new ATOM 0 HH TYR B 26 3.237 -7.727 6.981 1.00 0.00 H new ATOM 709 N GLU B 27 6.954 -2.496 2.700 1.00 0.00 N ATOM 710 CA GLU B 27 7.347 -3.046 1.372 1.00 0.00 C ATOM 711 C GLU B 27 7.084 -2.006 0.278 1.00 0.00 C ATOM 712 O GLU B 27 6.423 -1.015 0.508 1.00 0.00 O ATOM 713 CB GLU B 27 6.538 -4.311 1.083 1.00 0.00 C ATOM 714 CG GLU B 27 7.360 -5.541 1.470 1.00 0.00 C ATOM 715 CD GLU B 27 6.825 -6.767 0.729 1.00 0.00 C ATOM 716 OE1 GLU B 27 7.058 -6.861 -0.464 1.00 0.00 O ATOM 717 OE2 GLU B 27 6.193 -7.591 1.368 1.00 0.00 O ATOM 0 H GLU B 27 6.258 -1.751 2.676 1.00 0.00 H new ATOM 0 HA GLU B 27 8.409 -3.289 1.385 1.00 0.00 H new ATOM 0 HB2 GLU B 27 5.603 -4.294 1.644 1.00 0.00 H new ATOM 0 HB3 GLU B 27 6.275 -4.354 0.026 1.00 0.00 H new ATOM 0 HG2 GLU B 27 8.410 -5.383 1.222 1.00 0.00 H new ATOM 0 HG3 GLU B 27 7.308 -5.702 2.547 1.00 0.00 H new ATOM 724 N PRO B 28 7.620 -2.275 -0.885 1.00 0.00 N ATOM 725 CA PRO B 28 7.488 -1.399 -2.072 1.00 0.00 C ATOM 726 C PRO B 28 6.027 -1.357 -2.526 1.00 0.00 C ATOM 727 O PRO B 28 5.120 -1.594 -1.754 1.00 0.00 O ATOM 728 CB PRO B 28 8.363 -2.033 -3.161 1.00 0.00 C ATOM 729 CG PRO B 28 8.923 -3.353 -2.598 1.00 0.00 C ATOM 730 CD PRO B 28 8.422 -3.490 -1.155 1.00 0.00 C ATOM 0 HA PRO B 28 7.797 -0.376 -1.857 1.00 0.00 H new ATOM 0 HB2 PRO B 28 7.779 -2.218 -4.062 1.00 0.00 H new ATOM 0 HB3 PRO B 28 9.174 -1.361 -3.440 1.00 0.00 H new ATOM 0 HG2 PRO B 28 8.591 -4.198 -3.201 1.00 0.00 H new ATOM 0 HG3 PRO B 28 10.013 -3.350 -2.627 1.00 0.00 H new ATOM 0 HD2 PRO B 28 7.819 -4.390 -1.035 1.00 0.00 H new ATOM 0 HD3 PRO B 28 9.256 -3.570 -0.458 1.00 0.00 H new ATOM 738 N LYS B 29 5.792 -1.056 -3.774 1.00 0.00 N ATOM 739 CA LYS B 29 4.390 -1.003 -4.273 1.00 0.00 C ATOM 740 C LYS B 29 3.868 -2.427 -4.474 1.00 0.00 C ATOM 741 O LYS B 29 2.661 -2.594 -4.524 1.00 0.00 O ATOM 742 CB LYS B 29 4.354 -0.255 -5.606 1.00 0.00 C ATOM 743 CG LYS B 29 5.356 -0.892 -6.570 1.00 0.00 C ATOM 744 CD LYS B 29 4.599 -1.600 -7.693 1.00 0.00 C ATOM 745 CE LYS B 29 5.022 -1.014 -9.040 1.00 0.00 C ATOM 746 NZ LYS B 29 4.585 -1.924 -10.135 1.00 0.00 N ATOM 0 H LYS B 29 6.509 -0.845 -4.468 1.00 0.00 H new ATOM 0 HA LYS B 29 3.763 -0.485 -3.547 1.00 0.00 H new ATOM 0 HB2 LYS B 29 3.350 -0.292 -6.030 1.00 0.00 H new ATOM 0 HB3 LYS B 29 4.597 0.796 -5.453 1.00 0.00 H new ATOM 0 HG2 LYS B 29 6.014 -0.129 -6.985 1.00 0.00 H new ATOM 0 HG3 LYS B 29 5.988 -1.603 -6.038 1.00 0.00 H new ATOM 0 HD2 LYS B 29 4.807 -2.670 -7.668 1.00 0.00 H new ATOM 0 HD3 LYS B 29 3.525 -1.481 -7.554 1.00 0.00 H new ATOM 0 HE2 LYS B 29 4.580 -0.027 -9.174 1.00 0.00 H new ATOM 0 HE3 LYS B 29 6.104 -0.885 -9.069 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 4.872 -1.526 -11.052 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 5.027 -2.857 -10.008 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 3.550 -2.025 -10.110 1.00 0.00 H new TER 760 LYS B 29