USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 ASN : amide:sc= 1.02 K(o=1.9,f=-0.31) USER MOD Set 1.2: A 22 GLN : amide:sc= 0.875 K(o=1.9,f=-1.5) USER MOD Single : A 2 ASN :FLIP amide:sc= 1 F(o=-0.22,f=1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.0792 (180deg=-0.395) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0608 USER MOD Single : A 17 GLN : amide:sc= 1.22 K(o=1.2,f=-0.45) USER MOD Single : A 18 SER OG : rot -90:sc= 1.22 USER MOD Single : A 27 LYS NZ :NH3+ -122:sc= -0.009 (180deg=-0.14) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -157:sc= 2.25 USER MOD Single : A 45 SER OG : rot 45:sc=0.000296 USER MOD Single : A 47 THR OG1 : rot 179:sc= -0.878 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0526 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 161:sc= -4.73! (180deg=-6.01!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot -140:sc= -2.23! USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.319 7.610 -5.500 1.00 0.45 N ATOM 9 CA ASN A 2 9.511 6.450 -6.358 1.00 0.32 C ATOM 10 C ASN A 2 8.611 5.310 -5.923 1.00 0.22 C ATOM 11 O ASN A 2 8.086 5.304 -4.804 1.00 0.22 O ATOM 12 CB ASN A 2 10.971 5.985 -6.332 1.00 0.41 C ATOM 13 CG ASN A 2 11.432 5.524 -4.956 1.00 1.21 C ATOM 14 OD1 ASN A 2 12.320 4.543 -4.928 1.00 2.00 O flip ATOM 15 ND2 ASN A 2 10.995 6.042 -3.929 1.00 1.83 N flip ATOM 0 HA ASN A 2 9.252 6.744 -7.375 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.098 5.168 -7.042 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.611 6.801 -6.667 1.00 0.41 H new ATOM 0 HD21 ASN A 2 10.311 6.796 -3.989 1.00 1.83 H new ATOM 0 HD22 ASN A 2 11.317 5.717 -3.017 1.00 1.83 H new ATOM 22 N ALA A 3 8.424 4.355 -6.818 1.00 0.18 N ATOM 23 CA ALA A 3 7.615 3.189 -6.521 1.00 0.14 C ATOM 24 C ALA A 3 8.428 2.200 -5.704 1.00 0.15 C ATOM 25 O ALA A 3 9.359 1.564 -6.201 1.00 0.24 O ATOM 26 CB ALA A 3 7.089 2.558 -7.801 1.00 0.17 C ATOM 0 H ALA A 3 8.823 4.366 -7.757 1.00 0.18 H new ATOM 0 HA ALA A 3 6.749 3.492 -5.932 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.485 1.685 -7.555 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.478 3.282 -8.339 1.00 0.17 H new ATOM 0 HB3 ALA A 3 7.927 2.254 -8.428 1.00 0.17 H new ATOM 32 N ILE A 4 8.057 2.083 -4.446 1.00 0.10 N ATOM 33 CA ILE A 4 8.833 1.344 -3.470 1.00 0.10 C ATOM 34 C ILE A 4 8.371 -0.104 -3.357 1.00 0.09 C ATOM 35 O ILE A 4 9.046 -0.937 -2.757 1.00 0.11 O ATOM 36 CB ILE A 4 8.729 2.015 -2.092 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.301 1.924 -1.550 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.177 3.463 -2.187 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.135 2.486 -0.155 1.00 0.15 C ATOM 0 H ILE A 4 7.205 2.499 -4.069 1.00 0.10 H new ATOM 0 HA ILE A 4 9.869 1.348 -3.810 1.00 0.10 H new ATOM 0 HB ILE A 4 9.384 1.490 -1.397 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.632 2.456 -2.227 1.00 0.12 H new ATOM 0 HG13 ILE A 4 6.990 0.879 -1.549 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.101 3.933 -1.206 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.211 3.502 -2.529 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.541 3.995 -2.894 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.096 2.384 0.157 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.776 1.939 0.536 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.413 3.540 -0.152 1.00 0.15 H new ATOM 51 N GLY A 5 7.215 -0.397 -3.926 1.00 0.09 N ATOM 52 CA GLY A 5 6.694 -1.745 -3.883 1.00 0.09 C ATOM 53 C GLY A 5 5.500 -1.907 -4.778 1.00 0.08 C ATOM 54 O GLY A 5 5.045 -0.940 -5.386 1.00 0.10 O ATOM 0 H GLY A 5 6.627 0.275 -4.418 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.473 -2.446 -4.184 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.418 -1.996 -2.859 1.00 0.09 H new ATOM 58 N PHE A 6 4.992 -3.124 -4.869 1.00 0.08 N ATOM 59 CA PHE A 6 3.914 -3.431 -5.795 1.00 0.08 C ATOM 60 C PHE A 6 2.954 -4.448 -5.195 1.00 0.09 C ATOM 61 O PHE A 6 3.349 -5.298 -4.397 1.00 0.10 O ATOM 62 CB PHE A 6 4.496 -3.956 -7.105 1.00 0.09 C ATOM 63 CG PHE A 6 5.352 -2.941 -7.812 1.00 0.11 C ATOM 64 CD1 PHE A 6 4.810 -2.052 -8.739 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.708 -2.892 -7.558 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.617 -1.136 -9.388 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.517 -1.979 -8.205 1.00 0.16 C ATOM 68 CZ PHE A 6 6.895 -1.033 -9.118 1.00 0.20 C ATOM 0 H PHE A 6 5.309 -3.918 -4.312 1.00 0.08 H new ATOM 0 HA PHE A 6 3.353 -2.517 -5.992 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.090 -4.847 -6.902 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.682 -4.259 -7.763 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.752 -2.079 -8.952 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.142 -3.577 -6.844 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.183 -0.489 -10.136 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.584 -1.968 -8.037 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.484 -0.249 -9.571 1.00 0.20 H new ATOM 78 N ILE A 7 1.695 -4.352 -5.586 1.00 0.09 N ATOM 79 CA ILE A 7 0.643 -5.204 -5.035 1.00 0.09 C ATOM 80 C ILE A 7 0.695 -6.615 -5.615 1.00 0.11 C ATOM 81 O ILE A 7 0.635 -6.793 -6.832 1.00 0.14 O ATOM 82 CB ILE A 7 -0.754 -4.614 -5.316 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.822 -3.146 -4.879 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.828 -5.432 -4.610 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.534 -2.927 -3.414 1.00 0.11 C ATOM 0 H ILE A 7 1.370 -3.688 -6.289 1.00 0.09 H new ATOM 0 HA ILE A 7 0.817 -5.251 -3.960 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.935 -4.658 -6.390 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.110 -2.569 -5.469 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.814 -2.756 -5.106 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.808 -5.003 -4.818 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.798 -6.460 -4.971 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.647 -5.419 -3.535 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.602 -1.864 -3.185 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.261 -3.475 -2.814 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.469 -3.285 -3.183 1.00 0.11 H new ATOM 97 N THR A 8 0.794 -7.610 -4.742 1.00 0.12 N ATOM 98 CA THR A 8 0.833 -9.006 -5.169 1.00 0.15 C ATOM 99 C THR A 8 -0.374 -9.784 -4.644 1.00 0.16 C ATOM 100 O THR A 8 -0.739 -10.828 -5.183 1.00 0.20 O ATOM 101 CB THR A 8 2.134 -9.662 -4.687 1.00 0.16 C ATOM 102 OG1 THR A 8 2.265 -9.485 -3.272 1.00 0.17 O ATOM 103 CG2 THR A 8 3.325 -9.030 -5.386 1.00 0.17 C ATOM 0 H THR A 8 0.849 -7.477 -3.732 1.00 0.12 H new ATOM 0 HA THR A 8 0.797 -9.029 -6.258 1.00 0.15 H new ATOM 0 HB THR A 8 2.103 -10.726 -4.922 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.095 -9.906 -2.965 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.244 -9.502 -5.038 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.231 -9.170 -6.463 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.356 -7.964 -5.160 1.00 0.17 H new ATOM 111 N LYS A 9 -0.990 -9.255 -3.599 1.00 0.15 N ATOM 112 CA LYS A 9 -2.225 -9.807 -3.054 1.00 0.17 C ATOM 113 C LYS A 9 -3.127 -8.652 -2.668 1.00 0.14 C ATOM 114 O LYS A 9 -2.657 -7.668 -2.110 1.00 0.17 O ATOM 115 CB LYS A 9 -1.932 -10.689 -1.832 1.00 0.22 C ATOM 116 CG LYS A 9 -3.166 -11.154 -1.078 1.00 0.33 C ATOM 117 CD LYS A 9 -3.948 -12.216 -1.832 1.00 1.11 C ATOM 118 CE LYS A 9 -5.136 -12.708 -1.017 1.00 1.47 C ATOM 119 NZ LYS A 9 -4.718 -13.275 0.297 1.00 2.36 N ATOM 0 H LYS A 9 -0.650 -8.431 -3.103 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.714 -10.432 -3.801 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.370 -11.564 -2.158 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.290 -10.136 -1.146 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -2.866 -11.550 -0.108 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.814 -10.299 -0.887 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -4.298 -11.809 -2.780 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -3.293 -13.055 -2.068 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -5.828 -11.883 -0.851 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -5.675 -13.467 -1.584 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -5.492 -13.849 0.689 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -3.877 -13.872 0.166 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -4.494 -12.500 0.954 1.00 2.36 H new ATOM 133 N LEU A 10 -4.403 -8.738 -2.991 1.00 0.13 N ATOM 134 CA LEU A 10 -5.317 -7.662 -2.662 1.00 0.13 C ATOM 135 C LEU A 10 -6.747 -8.157 -2.561 1.00 0.13 C ATOM 136 O LEU A 10 -7.187 -8.988 -3.358 1.00 0.17 O ATOM 137 CB LEU A 10 -5.212 -6.561 -3.712 1.00 0.13 C ATOM 138 CG LEU A 10 -6.167 -5.386 -3.528 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.443 -4.092 -3.813 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.378 -5.522 -4.440 1.00 0.18 C ATOM 0 H LEU A 10 -4.826 -9.530 -3.474 1.00 0.13 H new ATOM 0 HA LEU A 10 -5.037 -7.264 -1.687 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.191 -6.180 -3.713 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.389 -7.001 -4.693 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.519 -5.383 -2.496 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.128 -3.255 -3.681 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.603 -3.986 -3.126 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.074 -4.100 -4.839 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.044 -4.672 -4.290 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.050 -5.547 -5.479 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.909 -6.445 -4.205 1.00 0.18 H new ATOM 152 N ASP A 11 -7.461 -7.645 -1.575 1.00 0.14 N ATOM 153 CA ASP A 11 -8.884 -7.927 -1.433 1.00 0.16 C ATOM 154 C ASP A 11 -9.615 -6.733 -0.906 1.00 0.16 C ATOM 155 O ASP A 11 -9.029 -5.863 -0.265 1.00 0.19 O ATOM 156 CB ASP A 11 -9.143 -9.094 -0.488 1.00 0.25 C ATOM 157 CG ASP A 11 -10.618 -9.381 -0.263 1.00 1.08 C ATOM 158 OD1 ASP A 11 -11.057 -9.410 0.903 1.00 1.94 O ATOM 159 OD2 ASP A 11 -11.348 -9.589 -1.259 1.00 1.41 O ATOM 0 H ASP A 11 -7.080 -7.029 -0.857 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.245 -8.184 -2.429 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -8.665 -9.988 -0.889 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -8.672 -8.884 0.472 1.00 0.25 H new ATOM 164 N GLY A 12 -10.889 -6.691 -1.199 1.00 0.23 N ATOM 165 CA GLY A 12 -11.756 -5.806 -0.507 1.00 0.23 C ATOM 166 C GLY A 12 -11.756 -4.409 -1.088 1.00 0.20 C ATOM 167 O GLY A 12 -11.323 -4.199 -2.222 1.00 0.27 O ATOM 0 H GLY A 12 -11.338 -7.264 -1.914 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.770 -6.205 -0.532 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.458 -5.759 0.540 1.00 0.23 H new ATOM 171 N SER A 13 -12.239 -3.452 -0.316 1.00 0.18 N ATOM 172 CA SER A 13 -12.251 -2.068 -0.733 1.00 0.18 C ATOM 173 C SER A 13 -10.984 -1.374 -0.256 1.00 0.15 C ATOM 174 O SER A 13 -10.743 -1.275 0.947 1.00 0.19 O ATOM 175 CB SER A 13 -13.480 -1.380 -0.153 1.00 0.23 C ATOM 176 OG SER A 13 -14.667 -2.073 -0.507 1.00 1.16 O ATOM 0 H SER A 13 -12.631 -3.614 0.612 1.00 0.18 H new ATOM 0 HA SER A 13 -12.289 -2.013 -1.821 1.00 0.18 H new ATOM 0 HB2 SER A 13 -13.394 -1.330 0.932 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.532 -0.354 -0.517 1.00 0.23 H new ATOM 0 HG SER A 13 -15.442 -1.613 -0.122 1.00 1.16 H new ATOM 182 N VAL A 14 -10.157 -0.921 -1.189 1.00 0.13 N ATOM 183 CA VAL A 14 -8.904 -0.270 -0.830 1.00 0.12 C ATOM 184 C VAL A 14 -8.675 0.993 -1.658 1.00 0.11 C ATOM 185 O VAL A 14 -9.152 1.123 -2.785 1.00 0.13 O ATOM 186 CB VAL A 14 -7.679 -1.202 -0.986 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.935 -2.568 -0.370 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.280 -1.325 -2.441 1.00 0.20 C ATOM 0 H VAL A 14 -10.329 -0.991 -2.192 1.00 0.13 H new ATOM 0 HA VAL A 14 -9.001 -0.007 0.223 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.848 -0.752 -0.443 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -7.053 -3.196 -0.498 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -8.148 -2.454 0.693 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.788 -3.035 -0.862 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.417 -1.985 -2.527 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -8.111 -1.738 -3.012 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -7.025 -0.340 -2.833 1.00 0.20 H new ATOM 198 N THR A 15 -7.936 1.911 -1.069 1.00 0.10 N ATOM 199 CA THR A 15 -7.619 3.195 -1.670 1.00 0.10 C ATOM 200 C THR A 15 -6.262 3.654 -1.158 1.00 0.10 C ATOM 201 O THR A 15 -5.809 3.168 -0.130 1.00 0.10 O ATOM 202 CB THR A 15 -8.694 4.248 -1.318 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.557 3.736 -0.288 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.518 4.615 -2.541 1.00 0.17 C ATOM 0 H THR A 15 -7.530 1.785 -0.142 1.00 0.10 H new ATOM 0 HA THR A 15 -7.595 3.085 -2.754 1.00 0.10 H new ATOM 0 HB THR A 15 -8.190 5.146 -0.961 1.00 0.13 H new ATOM 0 HG1 THR A 15 -10.236 4.407 -0.067 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.267 5.357 -2.266 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.864 5.027 -3.310 1.00 0.17 H new ATOM 0 HG23 THR A 15 -10.015 3.724 -2.926 1.00 0.17 H new ATOM 212 N VAL A 16 -5.591 4.540 -1.872 1.00 0.10 N ATOM 213 CA VAL A 16 -4.355 5.103 -1.355 1.00 0.11 C ATOM 214 C VAL A 16 -4.344 6.625 -1.483 1.00 0.11 C ATOM 215 O VAL A 16 -4.713 7.181 -2.516 1.00 0.12 O ATOM 216 CB VAL A 16 -3.092 4.492 -2.023 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.712 5.208 -3.299 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.919 4.490 -1.057 1.00 0.16 C ATOM 0 H VAL A 16 -5.872 4.880 -2.792 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.318 4.841 -0.298 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.342 3.464 -2.286 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.824 4.743 -3.726 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.534 5.143 -4.012 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.504 6.255 -3.080 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.046 4.058 -1.546 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.696 5.513 -0.753 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.173 3.898 -0.178 1.00 0.16 H new ATOM 228 N GLN A 17 -3.959 7.273 -0.400 1.00 0.12 N ATOM 229 CA GLN A 17 -3.812 8.715 -0.346 1.00 0.12 C ATOM 230 C GLN A 17 -2.361 9.082 -0.550 1.00 0.13 C ATOM 231 O GLN A 17 -1.561 9.016 0.380 1.00 0.13 O ATOM 232 CB GLN A 17 -4.290 9.246 1.007 1.00 0.14 C ATOM 233 CG GLN A 17 -5.634 9.934 0.948 1.00 0.21 C ATOM 234 CD GLN A 17 -6.123 10.371 2.314 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.329 10.719 3.190 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.427 10.323 2.521 1.00 0.51 N ATOM 0 H GLN A 17 -3.737 6.806 0.479 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.417 9.162 -1.134 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.346 8.418 1.713 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.550 9.946 1.395 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.565 10.804 0.295 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.365 9.259 0.503 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.052 10.030 1.770 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.809 10.579 3.432 1.00 0.51 H new ATOM 245 N SER A 18 -2.021 9.465 -1.760 1.00 0.16 N ATOM 246 CA SER A 18 -0.650 9.808 -2.085 1.00 0.21 C ATOM 247 C SER A 18 -0.205 11.042 -1.302 1.00 0.24 C ATOM 248 O SER A 18 -1.008 11.632 -0.581 1.00 0.25 O ATOM 249 CB SER A 18 -0.525 10.040 -3.585 1.00 0.28 C ATOM 250 OG SER A 18 -1.014 8.921 -4.302 1.00 1.25 O ATOM 0 H SER A 18 -2.675 9.548 -2.539 1.00 0.16 H new ATOM 0 HA SER A 18 0.003 8.982 -1.802 1.00 0.21 H new ATOM 0 HB2 SER A 18 -1.082 10.933 -3.869 1.00 0.28 H new ATOM 0 HB3 SER A 18 0.518 10.219 -3.846 1.00 0.28 H new ATOM 0 HG SER A 18 -0.284 8.285 -4.453 1.00 1.25 H new ATOM 256 N ILE A 19 1.049 11.446 -1.433 1.00 0.29 N ATOM 257 CA ILE A 19 1.550 12.593 -0.674 1.00 0.33 C ATOM 258 C ILE A 19 0.760 13.864 -0.989 1.00 0.40 C ATOM 259 O ILE A 19 0.648 14.761 -0.151 1.00 0.59 O ATOM 260 CB ILE A 19 3.052 12.834 -0.916 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.372 12.823 -2.412 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.878 11.793 -0.175 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.849 12.938 -2.715 1.00 0.53 C ATOM 0 H ILE A 19 1.734 11.007 -2.048 1.00 0.29 H new ATOM 0 HA ILE A 19 1.411 12.349 0.379 1.00 0.33 H new ATOM 0 HB ILE A 19 3.311 13.819 -0.528 1.00 0.37 H new ATOM 0 HG12 ILE A 19 2.990 11.901 -2.850 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.845 13.647 -2.894 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.938 11.974 -0.354 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.674 11.860 0.894 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.615 10.798 -0.533 1.00 0.37 H new ATOM 0 HD11 ILE A 19 5.001 12.924 -3.794 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.232 13.873 -2.307 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.380 12.100 -2.262 1.00 0.53 H new ATOM 275 N ASN A 20 0.192 13.920 -2.189 1.00 0.40 N ATOM 276 CA ASN A 20 -0.654 15.043 -2.594 1.00 0.46 C ATOM 277 C ASN A 20 -1.994 15.002 -1.859 1.00 0.40 C ATOM 278 O ASN A 20 -2.723 15.987 -1.818 1.00 0.49 O ATOM 279 CB ASN A 20 -0.915 15.004 -4.103 1.00 0.56 C ATOM 280 CG ASN A 20 0.356 14.955 -4.931 1.00 0.95 C ATOM 281 OD1 ASN A 20 1.394 15.483 -4.540 1.00 1.96 O ATOM 282 ND2 ASN A 20 0.278 14.305 -6.083 1.00 0.83 N ATOM 0 H ASN A 20 0.301 13.199 -2.902 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.128 15.963 -2.339 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.526 14.132 -4.337 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.492 15.884 -4.388 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.100 14.229 -6.682 1.00 0.83 H new ATOM 0 HD22 ASN A 20 -0.604 13.881 -6.370 1.00 0.83 H new ATOM 289 N GLY A 21 -2.306 13.848 -1.283 1.00 0.31 N ATOM 290 CA GLY A 21 -3.587 13.648 -0.631 1.00 0.29 C ATOM 291 C GLY A 21 -4.592 13.057 -1.591 1.00 0.27 C ATOM 292 O GLY A 21 -5.766 12.887 -1.262 1.00 0.32 O ATOM 0 H GLY A 21 -1.687 13.038 -1.256 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.464 12.986 0.227 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -3.958 14.599 -0.249 1.00 0.29 H new ATOM 296 N GLN A 22 -4.106 12.744 -2.781 1.00 0.26 N ATOM 297 CA GLN A 22 -4.914 12.150 -3.828 1.00 0.25 C ATOM 298 C GLN A 22 -5.213 10.692 -3.512 1.00 0.19 C ATOM 299 O GLN A 22 -4.302 9.923 -3.207 1.00 0.18 O ATOM 300 CB GLN A 22 -4.177 12.263 -5.158 1.00 0.32 C ATOM 301 CG GLN A 22 -4.128 13.679 -5.705 1.00 0.48 C ATOM 302 CD GLN A 22 -3.184 13.815 -6.881 1.00 1.39 C ATOM 303 OE1 GLN A 22 -2.171 13.119 -6.962 1.00 2.21 O ATOM 304 NE2 GLN A 22 -3.507 14.710 -7.799 1.00 2.08 N ATOM 0 H GLN A 22 -3.133 12.897 -3.047 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.863 12.683 -3.893 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.159 11.895 -5.032 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.662 11.616 -5.889 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -5.130 13.982 -6.011 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.817 14.360 -4.913 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -4.356 15.266 -7.693 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -2.908 14.845 -8.613 1.00 2.08 H new ATOM 313 N GLU A 23 -6.482 10.323 -3.581 1.00 0.21 N ATOM 314 CA GLU A 23 -6.909 8.976 -3.235 1.00 0.16 C ATOM 315 C GLU A 23 -7.262 8.187 -4.489 1.00 0.19 C ATOM 316 O GLU A 23 -8.274 8.458 -5.138 1.00 0.28 O ATOM 317 CB GLU A 23 -8.118 9.037 -2.309 1.00 0.19 C ATOM 318 CG GLU A 23 -8.146 7.964 -1.240 1.00 0.58 C ATOM 319 CD GLU A 23 -9.242 8.212 -0.224 1.00 0.78 C ATOM 320 OE1 GLU A 23 -10.323 7.599 -0.353 1.00 1.00 O ATOM 321 OE2 GLU A 23 -9.025 9.007 0.716 1.00 0.97 O ATOM 0 H GLU A 23 -7.238 10.941 -3.875 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.087 8.473 -2.725 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -8.141 10.014 -1.826 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -9.024 8.957 -2.910 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -8.296 6.990 -1.706 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -7.181 7.930 -0.733 1.00 0.58 H new ATOM 328 N ARG A 24 -6.434 7.217 -4.836 1.00 0.21 N ATOM 329 CA ARG A 24 -6.723 6.365 -5.976 1.00 0.30 C ATOM 330 C ARG A 24 -7.079 4.976 -5.496 1.00 0.27 C ATOM 331 O ARG A 24 -6.830 4.624 -4.343 1.00 0.33 O ATOM 332 CB ARG A 24 -5.538 6.280 -6.939 1.00 0.43 C ATOM 333 CG ARG A 24 -4.411 5.391 -6.455 1.00 0.45 C ATOM 334 CD ARG A 24 -3.201 5.494 -7.366 1.00 0.51 C ATOM 335 NE ARG A 24 -2.112 4.637 -6.911 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.044 5.084 -6.247 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.893 6.381 -6.039 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.121 4.241 -5.800 1.00 1.22 N ATOM 0 H ARG A 24 -5.564 7.001 -4.350 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.563 6.806 -6.514 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.891 5.909 -7.901 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -5.148 7.284 -7.108 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.131 5.674 -5.440 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.752 4.357 -6.414 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -3.484 5.215 -8.381 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.860 6.528 -7.403 1.00 0.51 H new ATOM 0 HE ARG A 24 -2.170 3.639 -7.112 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.592 7.038 -6.386 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -0.078 6.725 -5.532 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -0.224 3.239 -5.963 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.691 4.595 -5.294 1.00 1.22 H new ATOM 352 N VAL A 25 -7.640 4.189 -6.385 1.00 0.26 N ATOM 353 CA VAL A 25 -8.000 2.824 -6.059 1.00 0.25 C ATOM 354 C VAL A 25 -6.831 1.906 -6.368 1.00 0.23 C ATOM 355 O VAL A 25 -6.132 2.087 -7.366 1.00 0.32 O ATOM 356 CB VAL A 25 -9.262 2.348 -6.820 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.999 2.213 -8.315 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.777 1.035 -6.246 1.00 0.32 C ATOM 0 H VAL A 25 -7.858 4.469 -7.341 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.235 2.789 -4.995 1.00 0.25 H new ATOM 0 HB VAL A 25 -10.030 3.110 -6.687 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.907 1.877 -8.815 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.698 3.179 -8.720 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -8.204 1.486 -8.480 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.664 0.720 -6.796 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -9.005 0.271 -6.335 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -10.032 1.172 -5.195 1.00 0.32 H new ATOM 368 N LEU A 26 -6.595 0.951 -5.499 1.00 0.16 N ATOM 369 CA LEU A 26 -5.518 0.008 -5.705 1.00 0.15 C ATOM 370 C LEU A 26 -6.058 -1.335 -6.172 1.00 0.15 C ATOM 371 O LEU A 26 -7.020 -1.863 -5.614 1.00 0.28 O ATOM 372 CB LEU A 26 -4.693 -0.169 -4.429 1.00 0.15 C ATOM 373 CG LEU A 26 -3.844 1.031 -4.008 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.892 0.625 -2.900 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.069 1.604 -5.186 1.00 0.32 C ATOM 0 H LEU A 26 -7.132 0.806 -4.644 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.868 0.410 -6.482 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.372 -0.413 -3.612 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.034 -1.027 -4.562 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.514 1.809 -3.641 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.290 1.484 -2.605 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.463 0.269 -2.042 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.238 -0.171 -3.256 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.476 2.455 -4.852 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.408 0.839 -5.593 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -3.767 1.928 -5.958 1.00 0.32 H new ATOM 387 N LYS A 27 -5.460 -1.851 -7.226 1.00 0.30 N ATOM 388 CA LYS A 27 -5.731 -3.193 -7.695 1.00 0.27 C ATOM 389 C LYS A 27 -4.439 -3.987 -7.613 1.00 0.21 C ATOM 390 O LYS A 27 -3.425 -3.470 -7.140 1.00 0.26 O ATOM 391 CB LYS A 27 -6.237 -3.166 -9.139 1.00 0.42 C ATOM 392 CG LYS A 27 -7.241 -2.064 -9.422 1.00 0.61 C ATOM 393 CD LYS A 27 -7.799 -2.189 -10.828 1.00 0.83 C ATOM 394 CE LYS A 27 -8.690 -1.013 -11.174 1.00 1.09 C ATOM 395 NZ LYS A 27 -7.918 0.248 -11.328 1.00 1.65 N ATOM 0 H LYS A 27 -4.769 -1.348 -7.783 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.503 -3.654 -7.078 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -5.385 -3.048 -9.809 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.694 -4.128 -9.371 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -8.054 -2.112 -8.698 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -6.764 -1.092 -9.301 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -6.979 -2.249 -11.543 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -8.366 -3.116 -10.915 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -9.226 -1.225 -12.099 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -9.440 -0.885 -10.394 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -8.279 0.960 -10.661 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -6.913 0.066 -11.131 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -8.021 0.602 -12.301 1.00 1.65 H new ATOM 409 N LEU A 28 -4.459 -5.229 -8.053 1.00 0.19 N ATOM 410 CA LEU A 28 -3.230 -5.999 -8.099 1.00 0.16 C ATOM 411 C LEU A 28 -2.289 -5.392 -9.125 1.00 0.18 C ATOM 412 O LEU A 28 -2.734 -4.850 -10.142 1.00 0.21 O ATOM 413 CB LEU A 28 -3.470 -7.456 -8.468 1.00 0.15 C ATOM 414 CG LEU A 28 -2.523 -8.428 -7.773 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.117 -8.878 -6.451 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.200 -9.620 -8.658 1.00 0.15 C ATOM 0 H LEU A 28 -5.292 -5.719 -8.378 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.796 -5.969 -7.100 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.497 -7.721 -8.217 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.366 -7.570 -9.547 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.585 -7.908 -7.577 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.433 -9.572 -5.962 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.275 -8.011 -5.809 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.071 -9.374 -6.631 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.523 -10.292 -8.131 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.120 -10.151 -8.903 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.725 -9.274 -9.576 1.00 0.15 H new ATOM 428 N GLY A 29 -1.000 -5.473 -8.859 1.00 0.19 N ATOM 429 CA GLY A 29 -0.033 -4.990 -9.812 1.00 0.21 C ATOM 430 C GLY A 29 0.139 -3.486 -9.767 1.00 0.19 C ATOM 431 O GLY A 29 0.897 -2.921 -10.555 1.00 0.24 O ATOM 0 H GLY A 29 -0.607 -5.863 -8.003 1.00 0.19 H new ATOM 0 HA2 GLY A 29 0.928 -5.466 -9.620 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.340 -5.286 -10.815 1.00 0.21 H new ATOM 435 N ASP A 30 -0.573 -2.821 -8.863 1.00 0.19 N ATOM 436 CA ASP A 30 -0.421 -1.381 -8.706 1.00 0.16 C ATOM 437 C ASP A 30 0.827 -1.060 -7.906 1.00 0.13 C ATOM 438 O ASP A 30 1.211 -1.802 -7.001 1.00 0.16 O ATOM 439 CB ASP A 30 -1.635 -0.738 -8.032 1.00 0.21 C ATOM 440 CG ASP A 30 -2.687 -0.299 -9.028 1.00 1.17 C ATOM 441 OD1 ASP A 30 -3.761 -0.927 -9.093 1.00 1.92 O ATOM 442 OD2 ASP A 30 -2.442 0.680 -9.758 1.00 1.48 O ATOM 0 H ASP A 30 -1.253 -3.251 -8.235 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.334 -0.965 -9.710 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.076 -1.448 -7.332 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -1.309 0.124 -7.449 1.00 0.21 H new ATOM 447 N PRO A 31 1.486 0.043 -8.260 1.00 0.12 N ATOM 448 CA PRO A 31 2.682 0.503 -7.576 1.00 0.12 C ATOM 449 C PRO A 31 2.373 1.232 -6.277 1.00 0.13 C ATOM 450 O PRO A 31 1.380 1.954 -6.173 1.00 0.22 O ATOM 451 CB PRO A 31 3.308 1.473 -8.577 1.00 0.19 C ATOM 452 CG PRO A 31 2.164 1.990 -9.384 1.00 0.19 C ATOM 453 CD PRO A 31 1.108 0.919 -9.381 1.00 0.18 C ATOM 0 HA PRO A 31 3.326 -0.329 -7.292 1.00 0.12 H new ATOM 0 HB2 PRO A 31 3.829 2.283 -8.068 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.040 0.970 -9.208 1.00 0.19 H new ATOM 0 HG2 PRO A 31 1.777 2.915 -8.957 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.481 2.217 -10.402 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.113 1.341 -9.239 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.091 0.374 -10.325 1.00 0.18 H new ATOM 461 N ILE A 32 3.220 1.020 -5.289 1.00 0.10 N ATOM 462 CA ILE A 32 3.168 1.761 -4.053 1.00 0.11 C ATOM 463 C ILE A 32 4.344 2.709 -3.995 1.00 0.11 C ATOM 464 O ILE A 32 5.463 2.333 -4.330 1.00 0.12 O ATOM 465 CB ILE A 32 3.210 0.817 -2.842 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.944 -0.029 -2.800 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.389 1.593 -1.553 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.682 0.769 -2.543 1.00 0.13 C ATOM 0 H ILE A 32 3.965 0.325 -5.325 1.00 0.10 H new ATOM 0 HA ILE A 32 2.232 2.319 -4.019 1.00 0.11 H new ATOM 0 HB ILE A 32 4.069 0.154 -2.946 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.841 -0.559 -3.747 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.049 -0.785 -2.022 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.415 0.900 -0.712 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.324 2.152 -1.592 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.557 2.286 -1.427 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.176 0.097 -2.527 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.762 1.277 -1.582 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.551 1.507 -3.334 1.00 0.13 H new ATOM 480 N PHE A 33 4.087 3.925 -3.583 1.00 0.12 N ATOM 481 CA PHE A 33 5.118 4.945 -3.525 1.00 0.13 C ATOM 482 C PHE A 33 5.348 5.374 -2.082 1.00 0.12 C ATOM 483 O PHE A 33 4.451 5.274 -1.239 1.00 0.14 O ATOM 484 CB PHE A 33 4.728 6.142 -4.399 1.00 0.15 C ATOM 485 CG PHE A 33 4.560 5.797 -5.856 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.546 6.096 -6.778 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.406 5.174 -6.299 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.385 5.780 -8.114 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.239 4.854 -7.632 1.00 0.29 C ATOM 490 CZ PHE A 33 4.265 5.163 -8.546 1.00 0.25 C ATOM 0 H PHE A 33 3.166 4.240 -3.279 1.00 0.12 H new ATOM 0 HA PHE A 33 6.050 4.533 -3.911 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.796 6.566 -4.025 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.491 6.915 -4.303 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.453 6.582 -6.450 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.625 4.935 -5.592 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.164 6.029 -8.820 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.333 4.373 -7.969 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.156 4.907 -9.590 1.00 0.25 H new ATOM 500 N PHE A 34 6.560 5.827 -1.800 1.00 0.11 N ATOM 501 CA PHE A 34 6.943 6.199 -0.444 1.00 0.11 C ATOM 502 C PHE A 34 6.210 7.462 -0.011 1.00 0.11 C ATOM 503 O PHE A 34 6.468 8.550 -0.533 1.00 0.18 O ATOM 504 CB PHE A 34 8.457 6.422 -0.368 1.00 0.11 C ATOM 505 CG PHE A 34 9.079 5.993 0.933 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.883 6.729 2.088 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.867 4.853 0.995 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.459 6.335 3.280 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.444 4.453 2.181 1.00 0.16 C ATOM 510 CZ PHE A 34 10.241 5.197 3.327 1.00 0.16 C ATOM 0 H PHE A 34 7.298 5.947 -2.494 1.00 0.11 H new ATOM 0 HA PHE A 34 6.668 5.387 0.229 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.934 5.878 -1.183 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.665 7.480 -0.526 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.274 7.620 2.057 1.00 0.15 H new ATOM 0 HD2 PHE A 34 10.031 4.270 0.101 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.298 6.917 4.176 1.00 0.17 H new ATOM 0 HE2 PHE A 34 11.052 3.561 2.214 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.693 4.890 4.258 1.00 0.16 H new ATOM 520 N GLY A 35 5.295 7.313 0.935 1.00 0.10 N ATOM 521 CA GLY A 35 4.568 8.456 1.438 1.00 0.12 C ATOM 522 C GLY A 35 3.075 8.377 1.186 1.00 0.10 C ATOM 523 O GLY A 35 2.346 9.321 1.496 1.00 0.17 O ATOM 0 H GLY A 35 5.044 6.421 1.362 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.744 8.546 2.510 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.960 9.360 0.973 1.00 0.12 H new ATOM 527 N GLU A 36 2.597 7.267 0.626 1.00 0.12 N ATOM 528 CA GLU A 36 1.170 7.147 0.345 1.00 0.11 C ATOM 529 C GLU A 36 0.447 6.469 1.498 1.00 0.11 C ATOM 530 O GLU A 36 0.988 5.590 2.160 1.00 0.16 O ATOM 531 CB GLU A 36 0.910 6.409 -0.972 1.00 0.14 C ATOM 532 CG GLU A 36 1.706 6.967 -2.125 1.00 0.17 C ATOM 533 CD GLU A 36 1.358 6.343 -3.457 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.519 5.115 -3.616 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.930 7.092 -4.360 1.00 0.52 O ATOM 0 H GLU A 36 3.160 6.458 0.364 1.00 0.12 H new ATOM 0 HA GLU A 36 0.773 8.156 0.236 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.154 5.354 -0.846 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.152 6.464 -1.210 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.541 8.043 -2.183 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.768 6.817 -1.929 1.00 0.17 H new ATOM 542 N THR A 37 -0.771 6.905 1.734 1.00 0.11 N ATOM 543 CA THR A 37 -1.562 6.453 2.862 1.00 0.12 C ATOM 544 C THR A 37 -2.647 5.486 2.412 1.00 0.11 C ATOM 545 O THR A 37 -3.612 5.887 1.780 1.00 0.12 O ATOM 546 CB THR A 37 -2.214 7.658 3.555 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.220 8.652 3.833 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.890 7.241 4.841 1.00 0.14 C ATOM 0 H THR A 37 -1.246 7.589 1.145 1.00 0.11 H new ATOM 0 HA THR A 37 -0.900 5.938 3.558 1.00 0.12 H new ATOM 0 HB THR A 37 -2.970 8.071 2.887 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.640 9.420 4.274 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.344 8.113 5.313 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.662 6.503 4.624 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.152 6.807 5.516 1.00 0.14 H new ATOM 556 N VAL A 38 -2.502 4.218 2.745 1.00 0.12 N ATOM 557 CA VAL A 38 -3.440 3.220 2.265 1.00 0.12 C ATOM 558 C VAL A 38 -4.682 3.167 3.148 1.00 0.13 C ATOM 559 O VAL A 38 -4.594 3.061 4.372 1.00 0.16 O ATOM 560 CB VAL A 38 -2.811 1.818 2.176 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.667 0.921 1.293 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.386 1.899 1.650 1.00 0.16 C ATOM 0 H VAL A 38 -1.755 3.857 3.338 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.724 3.525 1.258 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.772 1.386 3.176 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.216 -0.070 1.235 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.667 0.840 1.718 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.732 1.350 0.293 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.961 0.897 1.595 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.390 2.346 0.656 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.785 2.512 2.321 1.00 0.16 H new ATOM 572 N LEU A 39 -5.828 3.258 2.497 1.00 0.15 N ATOM 573 CA LEU A 39 -7.124 3.251 3.152 1.00 0.15 C ATOM 574 C LEU A 39 -7.888 2.005 2.759 1.00 0.17 C ATOM 575 O LEU A 39 -8.362 1.893 1.628 1.00 0.27 O ATOM 576 CB LEU A 39 -7.922 4.482 2.723 1.00 0.16 C ATOM 577 CG LEU A 39 -7.230 5.820 2.954 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.724 6.381 1.635 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.172 6.795 3.634 1.00 0.27 C ATOM 0 H LEU A 39 -5.885 3.340 1.482 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.978 3.265 4.232 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.156 4.391 1.662 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.871 4.485 3.260 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.375 5.666 3.612 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.231 7.337 1.811 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.014 5.683 1.191 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.564 6.526 0.955 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.661 7.745 3.791 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -9.048 6.954 3.005 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.485 6.388 4.596 1.00 0.27 H new ATOM 591 N THR A 40 -7.996 1.066 3.673 1.00 0.14 N ATOM 592 CA THR A 40 -8.735 -0.146 3.407 1.00 0.16 C ATOM 593 C THR A 40 -10.073 -0.111 4.129 1.00 0.18 C ATOM 594 O THR A 40 -10.229 0.578 5.139 1.00 0.22 O ATOM 595 CB THR A 40 -7.944 -1.397 3.834 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.766 -1.409 5.250 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.581 -1.433 3.162 1.00 0.22 C ATOM 0 H THR A 40 -7.582 1.119 4.604 1.00 0.14 H new ATOM 0 HA THR A 40 -8.902 -0.204 2.331 1.00 0.16 H new ATOM 0 HB THR A 40 -8.515 -2.274 3.527 1.00 0.20 H new ATOM 0 HG1 THR A 40 -6.993 -1.967 5.478 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.042 -2.326 3.480 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.709 -1.453 2.080 1.00 0.22 H new ATOM 0 HG23 THR A 40 -6.013 -0.547 3.444 1.00 0.22 H new ATOM 605 N GLY A 41 -11.036 -0.833 3.599 1.00 0.22 N ATOM 606 CA GLY A 41 -12.337 -0.909 4.216 1.00 0.27 C ATOM 607 C GLY A 41 -12.794 -2.338 4.369 1.00 0.43 C ATOM 608 O GLY A 41 -12.572 -3.157 3.478 1.00 0.90 O ATOM 0 H GLY A 41 -10.940 -1.376 2.741 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.305 -0.429 5.194 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -13.059 -0.358 3.614 1.00 0.27 H new ATOM 637 N SER A 45 -7.621 -6.274 2.355 1.00 0.22 N ATOM 638 CA SER A 45 -6.320 -6.798 2.728 1.00 0.25 C ATOM 639 C SER A 45 -5.422 -6.784 1.525 1.00 0.27 C ATOM 640 O SER A 45 -5.842 -7.108 0.417 1.00 0.49 O ATOM 641 CB SER A 45 -6.419 -8.213 3.287 1.00 0.30 C ATOM 642 OG SER A 45 -5.138 -8.747 3.582 1.00 0.85 O ATOM 0 HA SER A 45 -5.908 -6.165 3.513 1.00 0.25 H new ATOM 0 HB2 SER A 45 -7.028 -8.206 4.191 1.00 0.30 H new ATOM 0 HB3 SER A 45 -6.925 -8.855 2.566 1.00 0.30 H new ATOM 0 HG SER A 45 -4.601 -8.071 4.045 1.00 0.85 H new ATOM 648 N VAL A 46 -4.192 -6.398 1.737 1.00 0.15 N ATOM 649 CA VAL A 46 -3.302 -6.103 0.633 1.00 0.13 C ATOM 650 C VAL A 46 -1.872 -6.502 0.964 1.00 0.14 C ATOM 651 O VAL A 46 -1.393 -6.260 2.062 1.00 0.25 O ATOM 652 CB VAL A 46 -3.331 -4.599 0.300 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.696 -4.325 -1.050 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.746 -4.037 0.367 1.00 0.21 C ATOM 0 H VAL A 46 -3.779 -6.279 2.662 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.647 -6.677 -0.227 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.740 -4.085 1.058 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.731 -3.256 -1.258 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.658 -4.659 -1.039 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.242 -4.863 -1.825 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.727 -2.974 0.126 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.380 -4.560 -0.349 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.145 -4.174 1.372 1.00 0.21 H new ATOM 664 N THR A 47 -1.204 -7.118 0.009 1.00 0.14 N ATOM 665 CA THR A 47 0.191 -7.467 0.150 1.00 0.14 C ATOM 666 C THR A 47 1.031 -6.621 -0.786 1.00 0.12 C ATOM 667 O THR A 47 0.933 -6.733 -2.011 1.00 0.12 O ATOM 668 CB THR A 47 0.442 -8.952 -0.144 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.326 -9.759 0.761 1.00 0.19 O ATOM 670 CG2 THR A 47 1.919 -9.293 -0.019 1.00 0.17 C ATOM 0 H THR A 47 -1.614 -7.389 -0.884 1.00 0.14 H new ATOM 0 HA THR A 47 0.474 -7.275 1.185 1.00 0.14 H new ATOM 0 HB THR A 47 0.133 -9.157 -1.169 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.178 -10.707 0.560 1.00 0.19 H new ATOM 0 HG21 THR A 47 2.067 -10.352 -0.233 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.492 -8.696 -0.729 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.258 -9.076 0.994 1.00 0.17 H new ATOM 678 N ILE A 48 1.828 -5.761 -0.198 1.00 0.10 N ATOM 679 CA ILE A 48 2.712 -4.903 -0.946 1.00 0.10 C ATOM 680 C ILE A 48 4.115 -5.472 -0.943 1.00 0.10 C ATOM 681 O ILE A 48 4.828 -5.404 0.059 1.00 0.13 O ATOM 682 CB ILE A 48 2.712 -3.479 -0.370 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.316 -2.886 -0.520 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.752 -2.610 -1.066 1.00 0.13 C ATOM 685 CD1 ILE A 48 1.073 -1.670 0.335 1.00 0.15 C ATOM 0 H ILE A 48 1.881 -5.637 0.813 1.00 0.10 H new ATOM 0 HA ILE A 48 2.353 -4.852 -1.974 1.00 0.10 H new ATOM 0 HB ILE A 48 2.977 -3.516 0.687 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.155 -2.621 -1.565 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.579 -3.649 -0.267 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.732 -1.607 -0.640 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.742 -3.044 -0.925 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.527 -2.556 -2.131 1.00 0.13 H new ATOM 0 HD11 ILE A 48 0.058 -1.307 0.172 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.200 -1.932 1.385 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.785 -0.889 0.068 1.00 0.15 H new ATOM 697 N ALA A 49 4.483 -6.061 -2.057 1.00 0.09 N ATOM 698 CA ALA A 49 5.807 -6.613 -2.222 1.00 0.10 C ATOM 699 C ALA A 49 6.788 -5.493 -2.519 1.00 0.09 C ATOM 700 O ALA A 49 6.837 -4.977 -3.638 1.00 0.11 O ATOM 701 CB ALA A 49 5.812 -7.646 -3.334 1.00 0.14 C ATOM 0 H ALA A 49 3.877 -6.171 -2.870 1.00 0.09 H new ATOM 0 HA ALA A 49 6.110 -7.110 -1.301 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.816 -8.054 -3.447 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.120 -8.451 -3.086 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.504 -7.177 -4.268 1.00 0.14 H new ATOM 707 N PHE A 50 7.533 -5.097 -1.502 1.00 0.09 N ATOM 708 CA PHE A 50 8.492 -4.019 -1.637 1.00 0.10 C ATOM 709 C PHE A 50 9.610 -4.404 -2.577 1.00 0.12 C ATOM 710 O PHE A 50 10.066 -5.548 -2.606 1.00 0.16 O ATOM 711 CB PHE A 50 9.054 -3.618 -0.278 1.00 0.11 C ATOM 712 CG PHE A 50 8.032 -2.968 0.599 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.686 -3.540 1.812 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.428 -1.785 0.219 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.756 -2.940 2.633 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.497 -1.184 1.033 1.00 0.28 C ATOM 717 CZ PHE A 50 6.120 -1.769 2.203 1.00 0.28 C ATOM 0 H PHE A 50 7.490 -5.509 -0.570 1.00 0.09 H new ATOM 0 HA PHE A 50 7.970 -3.160 -2.060 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.448 -4.502 0.223 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.891 -2.934 -0.423 1.00 0.11 H new ATOM 0 HD1 PHE A 50 8.150 -4.466 2.118 1.00 0.27 H new ATOM 0 HD2 PHE A 50 7.689 -1.329 -0.724 1.00 0.22 H new ATOM 0 HE1 PHE A 50 6.521 -3.368 3.596 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.061 -0.240 0.742 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.332 -1.331 2.798 1.00 0.28 H new ATOM 727 N VAL A 51 10.050 -3.418 -3.326 1.00 0.11 N ATOM 728 CA VAL A 51 10.991 -3.616 -4.406 1.00 0.14 C ATOM 729 C VAL A 51 12.378 -4.002 -3.877 1.00 0.16 C ATOM 730 O VAL A 51 13.242 -4.447 -4.632 1.00 0.25 O ATOM 731 CB VAL A 51 11.061 -2.339 -5.267 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.865 -1.249 -4.582 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.601 -2.640 -6.648 1.00 0.19 C ATOM 0 H VAL A 51 9.762 -2.447 -3.202 1.00 0.11 H new ATOM 0 HA VAL A 51 10.644 -4.444 -5.025 1.00 0.14 H new ATOM 0 HB VAL A 51 10.044 -1.965 -5.384 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.893 -0.364 -5.217 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.399 -0.997 -3.629 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.881 -1.602 -4.406 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.639 -1.721 -7.232 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.604 -3.058 -6.563 1.00 0.19 H new ATOM 0 HG23 VAL A 51 10.949 -3.359 -7.145 1.00 0.19 H new ATOM 743 N ASP A 52 12.572 -3.846 -2.568 1.00 0.17 N ATOM 744 CA ASP A 52 13.826 -4.228 -1.919 1.00 0.21 C ATOM 745 C ASP A 52 13.925 -5.741 -1.793 1.00 0.24 C ATOM 746 O ASP A 52 15.018 -6.298 -1.675 1.00 0.33 O ATOM 747 CB ASP A 52 13.911 -3.605 -0.520 1.00 0.28 C ATOM 748 CG ASP A 52 15.259 -3.821 0.137 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.386 -4.760 0.952 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.199 -3.055 -0.159 1.00 0.72 O ATOM 0 H ASP A 52 11.874 -3.456 -1.934 1.00 0.17 H new ATOM 0 HA ASP A 52 14.648 -3.863 -2.534 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.713 -2.535 -0.591 1.00 0.28 H new ATOM 0 HB3 ASP A 52 13.132 -4.032 0.111 1.00 0.28 H new ATOM 755 N GLY A 53 12.781 -6.409 -1.842 1.00 0.21 N ATOM 756 CA GLY A 53 12.753 -7.846 -1.666 1.00 0.26 C ATOM 757 C GLY A 53 11.860 -8.263 -0.515 1.00 0.24 C ATOM 758 O GLY A 53 11.474 -9.426 -0.413 1.00 0.27 O ATOM 0 H GLY A 53 11.870 -5.979 -2.001 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.403 -8.316 -2.585 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.765 -8.209 -1.488 1.00 0.26 H new ATOM 762 N THR A 54 11.541 -7.312 0.351 1.00 0.22 N ATOM 763 CA THR A 54 10.658 -7.560 1.481 1.00 0.22 C ATOM 764 C THR A 54 9.195 -7.398 1.070 1.00 0.19 C ATOM 765 O THR A 54 8.907 -6.851 0.009 1.00 0.25 O ATOM 766 CB THR A 54 10.991 -6.599 2.638 1.00 0.26 C ATOM 767 OG1 THR A 54 11.230 -5.279 2.124 1.00 0.29 O ATOM 768 CG2 THR A 54 12.214 -7.077 3.402 1.00 0.36 C ATOM 0 H THR A 54 11.884 -6.353 0.291 1.00 0.22 H new ATOM 0 HA THR A 54 10.811 -8.586 1.816 1.00 0.22 H new ATOM 0 HB THR A 54 10.141 -6.577 3.320 1.00 0.26 H new ATOM 0 HG1 THR A 54 11.439 -4.672 2.865 1.00 0.29 H new ATOM 0 HG21 THR A 54 12.430 -6.383 4.214 1.00 0.36 H new ATOM 0 HG22 THR A 54 12.022 -8.068 3.813 1.00 0.36 H new ATOM 0 HG23 THR A 54 13.069 -7.124 2.728 1.00 0.36 H new ATOM 776 N ASP A 55 8.274 -7.888 1.894 1.00 0.21 N ATOM 777 CA ASP A 55 6.848 -7.789 1.586 1.00 0.19 C ATOM 778 C ASP A 55 6.078 -7.308 2.811 1.00 0.25 C ATOM 779 O ASP A 55 6.589 -7.354 3.931 1.00 0.44 O ATOM 780 CB ASP A 55 6.279 -9.144 1.124 1.00 0.24 C ATOM 781 CG ASP A 55 7.098 -9.811 0.033 1.00 0.80 C ATOM 782 OD1 ASP A 55 6.842 -9.539 -1.160 1.00 1.51 O ATOM 783 OD2 ASP A 55 8.015 -10.594 0.358 1.00 0.80 O ATOM 0 H ASP A 55 8.486 -8.355 2.776 1.00 0.21 H new ATOM 0 HA ASP A 55 6.733 -7.071 0.774 1.00 0.19 H new ATOM 0 HB2 ASP A 55 6.219 -9.814 1.982 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.261 -8.996 0.763 1.00 0.24 H new ATOM 788 N VAL A 56 4.850 -6.850 2.595 1.00 0.16 N ATOM 789 CA VAL A 56 4.028 -6.309 3.670 1.00 0.21 C ATOM 790 C VAL A 56 2.558 -6.630 3.433 1.00 0.22 C ATOM 791 O VAL A 56 2.150 -6.877 2.301 1.00 0.30 O ATOM 792 CB VAL A 56 4.236 -4.773 3.791 1.00 0.27 C ATOM 793 CG1 VAL A 56 2.985 -3.977 3.435 1.00 1.39 C ATOM 794 CG2 VAL A 56 4.738 -4.408 5.178 1.00 1.29 C ATOM 0 H VAL A 56 4.400 -6.843 1.680 1.00 0.16 H new ATOM 0 HA VAL A 56 4.335 -6.775 4.606 1.00 0.21 H new ATOM 0 HB VAL A 56 4.995 -4.498 3.059 1.00 0.27 H new ATOM 0 HG11 VAL A 56 3.190 -2.911 3.538 1.00 1.39 H new ATOM 0 HG12 VAL A 56 2.696 -4.193 2.406 1.00 1.39 H new ATOM 0 HG13 VAL A 56 2.173 -4.256 4.106 1.00 1.39 H new ATOM 0 HG21 VAL A 56 4.877 -3.329 5.242 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.009 -4.725 5.924 1.00 1.29 H new ATOM 0 HG23 VAL A 56 5.688 -4.908 5.364 1.00 1.29 H new ATOM 804 N VAL A 57 1.770 -6.630 4.499 1.00 0.17 N ATOM 805 CA VAL A 57 0.345 -6.907 4.391 1.00 0.20 C ATOM 806 C VAL A 57 -0.471 -5.882 5.177 1.00 0.21 C ATOM 807 O VAL A 57 -0.139 -5.538 6.312 1.00 0.30 O ATOM 808 CB VAL A 57 0.008 -8.342 4.861 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.362 -8.540 6.328 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.463 -8.673 4.603 1.00 0.78 C ATOM 0 H VAL A 57 2.093 -6.441 5.448 1.00 0.17 H new ATOM 0 HA VAL A 57 0.077 -6.829 3.337 1.00 0.20 H new ATOM 0 HB VAL A 57 0.616 -9.033 4.277 1.00 0.28 H new ATOM 0 HG11 VAL A 57 0.113 -9.558 6.628 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.429 -8.370 6.471 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.203 -7.834 6.937 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.673 -9.687 4.943 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.095 -7.970 5.146 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.671 -8.597 3.536 1.00 0.78 H new ATOM 820 N ILE A 58 -1.520 -5.376 4.550 1.00 0.18 N ATOM 821 CA ILE A 58 -2.385 -4.385 5.163 1.00 0.22 C ATOM 822 C ILE A 58 -3.683 -5.035 5.609 1.00 0.29 C ATOM 823 O ILE A 58 -4.240 -5.869 4.892 1.00 0.32 O ATOM 824 CB ILE A 58 -2.710 -3.252 4.172 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.429 -2.765 3.502 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.409 -2.101 4.888 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.654 -1.647 2.520 1.00 0.25 C ATOM 0 H ILE A 58 -1.794 -5.641 3.604 1.00 0.18 H new ATOM 0 HA ILE A 58 -1.862 -3.967 6.023 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.384 -3.636 3.406 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.732 -2.429 4.270 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -0.957 -3.601 2.987 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.631 -1.309 4.173 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.337 -2.459 5.333 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.759 -1.711 5.671 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.701 -1.350 2.082 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.327 -1.985 1.732 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.098 -0.795 3.035 1.00 0.25 H new ATOM 839 N GLY A 59 -4.149 -4.672 6.797 1.00 0.35 N ATOM 840 CA GLY A 59 -5.411 -5.188 7.276 1.00 0.43 C ATOM 841 C GLY A 59 -6.573 -4.400 6.728 1.00 0.50 C ATOM 842 O GLY A 59 -6.375 -3.369 6.092 1.00 1.02 O ATOM 0 H GLY A 59 -3.675 -4.031 7.434 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.511 -6.234 6.987 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.429 -5.155 8.365 1.00 0.43 H new ATOM 846 N GLY A 60 -7.777 -4.857 7.014 1.00 0.35 N ATOM 847 CA GLY A 60 -8.962 -4.273 6.433 1.00 0.36 C ATOM 848 C GLY A 60 -9.586 -3.270 7.360 1.00 0.33 C ATOM 849 O GLY A 60 -9.446 -3.389 8.580 1.00 0.40 O ATOM 0 H GLY A 60 -7.957 -5.635 7.649 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.707 -3.790 5.490 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.683 -5.058 6.205 1.00 0.36 H new ATOM 853 N ASP A 61 -10.264 -2.280 6.789 1.00 0.28 N ATOM 854 CA ASP A 61 -10.798 -1.165 7.565 1.00 0.31 C ATOM 855 C ASP A 61 -9.654 -0.474 8.321 1.00 0.29 C ATOM 856 O ASP A 61 -9.846 0.139 9.369 1.00 0.43 O ATOM 857 CB ASP A 61 -11.904 -1.665 8.512 1.00 0.41 C ATOM 858 CG ASP A 61 -12.600 -0.556 9.277 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.542 -0.561 10.526 1.00 0.96 O ATOM 860 OD2 ASP A 61 -13.214 0.320 8.635 1.00 1.26 O ATOM 0 H ASP A 61 -10.457 -2.227 5.789 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.251 -0.429 6.901 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.645 -2.215 7.932 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.470 -2.368 9.223 1.00 0.41 H new ATOM 865 N SER A 62 -8.448 -0.596 7.769 1.00 0.22 N ATOM 866 CA SER A 62 -7.261 -0.003 8.367 1.00 0.26 C ATOM 867 C SER A 62 -6.728 1.143 7.504 1.00 0.22 C ATOM 868 O SER A 62 -7.067 1.263 6.326 1.00 0.23 O ATOM 869 CB SER A 62 -6.181 -1.072 8.535 1.00 0.32 C ATOM 870 OG SER A 62 -5.144 -0.633 9.400 1.00 1.19 O ATOM 0 H SER A 62 -8.270 -1.104 6.903 1.00 0.22 H new ATOM 0 HA SER A 62 -7.531 0.401 9.343 1.00 0.26 H new ATOM 0 HB2 SER A 62 -6.628 -1.983 8.934 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.762 -1.323 7.561 1.00 0.32 H new ATOM 0 HG SER A 62 -4.470 -1.339 9.488 1.00 1.19 H new ATOM 876 N ILE A 63 -5.889 1.977 8.106 1.00 0.20 N ATOM 877 CA ILE A 63 -5.262 3.098 7.413 1.00 0.19 C ATOM 878 C ILE A 63 -3.811 3.233 7.869 1.00 0.24 C ATOM 879 O ILE A 63 -3.538 3.326 9.068 1.00 0.38 O ATOM 880 CB ILE A 63 -6.007 4.433 7.672 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.414 4.389 7.069 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.226 5.607 7.100 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.251 5.613 7.381 1.00 0.25 C ATOM 0 H ILE A 63 -5.624 1.896 9.088 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.308 2.892 6.344 1.00 0.19 H new ATOM 0 HB ILE A 63 -6.093 4.569 8.750 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.333 4.282 5.987 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.930 3.503 7.439 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.767 6.533 7.293 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.244 5.655 7.572 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.106 5.475 6.025 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.233 5.509 6.921 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.365 5.710 8.461 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.758 6.501 6.986 1.00 0.25 H new ATOM 895 N VAL A 64 -2.884 3.219 6.923 1.00 0.15 N ATOM 896 CA VAL A 64 -1.467 3.313 7.250 1.00 0.18 C ATOM 897 C VAL A 64 -0.692 3.994 6.121 1.00 0.15 C ATOM 898 O VAL A 64 -0.998 3.807 4.943 1.00 0.13 O ATOM 899 CB VAL A 64 -0.868 1.914 7.541 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.926 1.019 6.310 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.558 2.028 8.062 1.00 1.00 C ATOM 0 H VAL A 64 -3.085 3.144 5.926 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.375 3.920 8.151 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.476 1.450 8.318 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.498 0.045 6.548 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -1.963 0.894 6.000 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.358 1.477 5.500 1.00 0.98 H new ATOM 0 HG21 VAL A 64 0.954 1.032 8.258 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.179 2.525 7.317 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.563 2.609 8.985 1.00 1.00 H new ATOM 911 N GLU A 65 0.290 4.809 6.483 1.00 0.18 N ATOM 912 CA GLU A 65 1.111 5.490 5.496 1.00 0.16 C ATOM 913 C GLU A 65 2.378 4.701 5.222 1.00 0.13 C ATOM 914 O GLU A 65 3.021 4.195 6.145 1.00 0.15 O ATOM 915 CB GLU A 65 1.468 6.900 5.964 1.00 0.22 C ATOM 916 CG GLU A 65 2.147 7.736 4.892 1.00 0.33 C ATOM 917 CD GLU A 65 2.510 9.121 5.374 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.678 9.339 5.745 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.628 10.005 5.384 1.00 0.45 O ATOM 0 H GLU A 65 0.536 5.013 7.452 1.00 0.18 H new ATOM 0 HA GLU A 65 0.534 5.565 4.574 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.560 7.408 6.290 1.00 0.22 H new ATOM 0 HB3 GLU A 65 2.124 6.832 6.832 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.049 7.225 4.556 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.487 7.818 4.029 1.00 0.33 H new ATOM 926 N MET A 66 2.720 4.589 3.949 1.00 0.12 N ATOM 927 CA MET A 66 3.919 3.877 3.528 1.00 0.14 C ATOM 928 C MET A 66 5.166 4.671 3.899 1.00 0.13 C ATOM 929 O MET A 66 5.662 5.475 3.108 1.00 0.17 O ATOM 930 CB MET A 66 3.885 3.633 2.013 1.00 0.19 C ATOM 931 CG MET A 66 2.572 3.048 1.509 1.00 0.30 C ATOM 932 SD MET A 66 1.909 1.755 2.579 1.00 0.88 S ATOM 933 CE MET A 66 3.077 0.441 2.285 1.00 0.31 C ATOM 0 H MET A 66 2.179 4.986 3.181 1.00 0.12 H new ATOM 0 HA MET A 66 3.950 2.916 4.041 1.00 0.14 H new ATOM 0 HB2 MET A 66 4.072 4.576 1.499 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.698 2.958 1.746 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.837 3.848 1.419 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.724 2.640 0.510 1.00 0.30 H new ATOM 0 HE1 MET A 66 3.018 -0.286 3.095 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.843 -0.049 1.340 1.00 0.31 H new ATOM 0 HE3 MET A 66 4.085 0.853 2.240 1.00 0.31 H new ATOM 943 N THR A 67 5.665 4.441 5.104 1.00 0.13 N ATOM 944 CA THR A 67 6.821 5.157 5.609 1.00 0.14 C ATOM 945 C THR A 67 8.031 4.237 5.731 1.00 0.15 C ATOM 946 O THR A 67 8.042 3.144 5.161 1.00 0.16 O ATOM 947 CB THR A 67 6.514 5.774 6.982 1.00 0.19 C ATOM 948 OG1 THR A 67 5.997 4.763 7.855 1.00 0.29 O ATOM 949 CG2 THR A 67 5.511 6.910 6.858 1.00 0.29 C ATOM 0 H THR A 67 5.281 3.756 5.755 1.00 0.13 H new ATOM 0 HA THR A 67 7.053 5.949 4.897 1.00 0.14 H new ATOM 0 HB THR A 67 7.438 6.180 7.394 1.00 0.19 H new ATOM 0 HG1 THR A 67 5.803 5.156 8.732 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.312 7.329 7.844 1.00 0.29 H new ATOM 0 HG22 THR A 67 5.918 7.686 6.210 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.583 6.531 6.431 1.00 0.29 H new ATOM 957 N ASP A 68 9.038 4.667 6.479 1.00 0.18 N ATOM 958 CA ASP A 68 10.256 3.879 6.642 1.00 0.23 C ATOM 959 C ASP A 68 10.037 2.730 7.622 1.00 0.25 C ATOM 960 O ASP A 68 10.686 1.693 7.518 1.00 0.34 O ATOM 961 CB ASP A 68 11.421 4.761 7.105 1.00 0.32 C ATOM 962 CG ASP A 68 11.214 5.331 8.489 1.00 1.10 C ATOM 963 OD1 ASP A 68 10.448 6.307 8.621 1.00 2.13 O ATOM 964 OD2 ASP A 68 11.816 4.804 9.449 1.00 0.96 O ATOM 0 H ASP A 68 9.038 5.554 6.982 1.00 0.18 H new ATOM 0 HA ASP A 68 10.510 3.456 5.670 1.00 0.23 H new ATOM 0 HB2 ASP A 68 12.340 4.176 7.093 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.554 5.579 6.397 1.00 0.32 H new ATOM 969 N GLU A 69 9.116 2.910 8.567 1.00 0.29 N ATOM 970 CA GLU A 69 8.733 1.823 9.462 1.00 0.39 C ATOM 971 C GLU A 69 8.029 0.734 8.672 1.00 0.35 C ATOM 972 O GLU A 69 8.084 -0.449 9.003 1.00 0.49 O ATOM 973 CB GLU A 69 7.822 2.332 10.579 1.00 0.49 C ATOM 974 CG GLU A 69 8.557 3.080 11.677 1.00 0.96 C ATOM 975 CD GLU A 69 9.606 2.223 12.353 1.00 1.71 C ATOM 976 OE1 GLU A 69 10.783 2.635 12.400 1.00 2.51 O ATOM 977 OE2 GLU A 69 9.257 1.132 12.847 1.00 1.93 O ATOM 0 H GLU A 69 8.626 3.790 8.731 1.00 0.29 H new ATOM 0 HA GLU A 69 9.635 1.415 9.918 1.00 0.39 H new ATOM 0 HB2 GLU A 69 7.067 2.989 10.148 1.00 0.49 H new ATOM 0 HB3 GLU A 69 7.295 1.486 11.019 1.00 0.49 H new ATOM 0 HG2 GLU A 69 9.032 3.966 11.255 1.00 0.96 H new ATOM 0 HG3 GLU A 69 7.839 3.426 12.421 1.00 0.96 H new ATOM 984 N ILE A 70 7.378 1.168 7.615 1.00 0.21 N ATOM 985 CA ILE A 70 6.709 0.281 6.692 1.00 0.18 C ATOM 986 C ILE A 70 7.723 -0.384 5.766 1.00 0.18 C ATOM 987 O ILE A 70 7.806 -1.610 5.678 1.00 0.24 O ATOM 988 CB ILE A 70 5.671 1.072 5.871 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.358 1.199 6.642 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.438 0.432 4.525 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.422 0.017 6.465 1.00 0.23 C ATOM 0 H ILE A 70 7.298 2.155 7.371 1.00 0.21 H new ATOM 0 HA ILE A 70 6.197 -0.498 7.256 1.00 0.18 H new ATOM 0 HB ILE A 70 6.070 2.072 5.701 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.581 1.317 7.702 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.846 2.106 6.321 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.701 1.012 3.969 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.374 0.405 3.968 1.00 0.25 H new ATOM 0 HG23 ILE A 70 5.070 -0.584 4.664 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.513 0.183 7.043 1.00 0.23 H new ATOM 0 HD12 ILE A 70 3.167 -0.090 5.411 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.913 -0.891 6.814 1.00 0.23 H new ATOM 1003 N TYR A 71 8.500 0.443 5.096 1.00 0.16 N ATOM 1004 CA TYR A 71 9.487 -0.021 4.143 1.00 0.17 C ATOM 1005 C TYR A 71 10.885 0.198 4.703 1.00 0.27 C ATOM 1006 O TYR A 71 11.580 1.141 4.330 1.00 0.31 O ATOM 1007 CB TYR A 71 9.309 0.720 2.814 1.00 0.15 C ATOM 1008 CG TYR A 71 10.163 0.209 1.679 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.794 -1.026 1.730 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.327 0.978 0.544 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.565 -1.471 0.679 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.095 0.540 -0.513 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.712 -0.683 -0.441 1.00 0.15 C ATOM 1014 OH TYR A 71 12.476 -1.122 -1.491 1.00 0.21 O ATOM 0 H TYR A 71 8.464 1.457 5.197 1.00 0.16 H new ATOM 0 HA TYR A 71 9.351 -1.088 3.965 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.262 0.657 2.518 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.533 1.775 2.971 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.679 -1.647 2.606 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.844 1.942 0.483 1.00 0.13 H new ATOM 0 HE1 TYR A 71 12.052 -2.433 0.733 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.210 1.156 -1.393 1.00 0.14 H new ATOM 0 HH TYR A 71 12.996 -0.374 -1.852 1.00 0.21 H new