USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=13 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= 0.343 K(o=0.66,f=-0.28) USER MOD Set 1.2: A 22 GLN : amide:sc= 0.319 K(o=0.66,f=-1.1) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.263 USER MOD Single : A 17 GLN : amide:sc= 0.909 K(o=0.91,f=-0.41) USER MOD Single : A 18 SER OG : rot -53:sc= 1.27 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0354 USER MOD Single : A 40 THR OG1 : rot -160:sc= 2.21 USER MOD Single : A 45 SER OG : rot 29:sc= 0.241 USER MOD Single : A 47 THR OG1 : rot 173:sc= -0.364 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0113 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 174:sc= -0.918 (180deg=-1.12) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot -130:sc= -0.669 USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 8.871 7.804 -6.195 1.00 0.45 N ATOM 9 CA ASN A 2 9.404 6.550 -6.717 1.00 0.32 C ATOM 10 C ASN A 2 8.593 5.377 -6.210 1.00 0.22 C ATOM 11 O ASN A 2 8.078 5.400 -5.090 1.00 0.22 O ATOM 12 CB ASN A 2 10.863 6.360 -6.315 1.00 0.41 C ATOM 13 CG ASN A 2 11.774 7.427 -6.890 1.00 1.21 C ATOM 14 OD1 ASN A 2 11.530 7.947 -7.978 1.00 2.00 O ATOM 15 ND2 ASN A 2 12.827 7.764 -6.164 1.00 1.83 N ATOM 0 HA ASN A 2 9.341 6.596 -7.804 1.00 0.32 H new ATOM 0 HB2 ASN A 2 10.940 6.370 -5.228 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.203 5.380 -6.649 1.00 0.41 H new ATOM 0 HD21 ASN A 2 13.472 8.479 -6.502 1.00 1.83 H new ATOM 0 HD22 ASN A 2 12.994 7.309 -5.267 1.00 1.83 H new ATOM 22 N ALA A 3 8.479 4.355 -7.040 1.00 0.18 N ATOM 23 CA ALA A 3 7.746 3.161 -6.683 1.00 0.14 C ATOM 24 C ALA A 3 8.598 2.261 -5.803 1.00 0.15 C ATOM 25 O ALA A 3 9.613 1.712 -6.234 1.00 0.24 O ATOM 26 CB ALA A 3 7.288 2.437 -7.928 1.00 0.17 C ATOM 0 H ALA A 3 8.890 4.332 -7.973 1.00 0.18 H new ATOM 0 HA ALA A 3 6.861 3.445 -6.114 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.737 1.540 -7.645 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.641 3.091 -8.512 1.00 0.17 H new ATOM 0 HB3 ALA A 3 8.155 2.157 -8.526 1.00 0.17 H new ATOM 32 N ILE A 4 8.172 2.125 -4.565 1.00 0.10 N ATOM 33 CA ILE A 4 8.940 1.431 -3.547 1.00 0.10 C ATOM 34 C ILE A 4 8.476 -0.012 -3.376 1.00 0.09 C ATOM 35 O ILE A 4 9.157 -0.829 -2.752 1.00 0.11 O ATOM 36 CB ILE A 4 8.817 2.169 -2.205 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.371 2.144 -1.707 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.311 3.598 -2.353 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.174 2.778 -0.347 1.00 0.15 C ATOM 0 H ILE A 4 7.281 2.493 -4.233 1.00 0.10 H new ATOM 0 HA ILE A 4 9.981 1.417 -3.871 1.00 0.10 H new ATOM 0 HB ILE A 4 9.436 1.660 -1.466 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.740 2.659 -2.431 1.00 0.12 H new ATOM 0 HG13 ILE A 4 7.030 1.110 -1.666 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.221 4.115 -1.398 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.355 3.591 -2.665 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.712 4.114 -3.103 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.122 2.719 -0.067 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.776 2.249 0.392 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.482 3.823 -0.385 1.00 0.15 H new ATOM 51 N GLY A 5 7.315 -0.319 -3.927 1.00 0.09 N ATOM 52 CA GLY A 5 6.781 -1.661 -3.846 1.00 0.09 C ATOM 53 C GLY A 5 5.618 -1.835 -4.780 1.00 0.08 C ATOM 54 O GLY A 5 5.210 -0.883 -5.439 1.00 0.10 O ATOM 0 H GLY A 5 6.727 0.343 -4.434 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.561 -2.382 -4.092 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.465 -1.870 -2.824 1.00 0.09 H new ATOM 58 N PHE A 6 5.086 -3.040 -4.855 1.00 0.08 N ATOM 59 CA PHE A 6 4.021 -3.332 -5.795 1.00 0.08 C ATOM 60 C PHE A 6 3.015 -4.300 -5.196 1.00 0.09 C ATOM 61 O PHE A 6 3.351 -5.112 -4.335 1.00 0.10 O ATOM 62 CB PHE A 6 4.610 -3.915 -7.073 1.00 0.09 C ATOM 63 CG PHE A 6 5.563 -2.979 -7.756 1.00 0.11 C ATOM 64 CD1 PHE A 6 5.094 -2.066 -8.683 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.926 -3.001 -7.468 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.959 -1.196 -9.314 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.791 -2.131 -8.096 1.00 0.16 C ATOM 68 CZ PHE A 6 7.309 -1.229 -9.021 1.00 0.20 C ATOM 0 H PHE A 6 5.373 -3.831 -4.278 1.00 0.08 H new ATOM 0 HA PHE A 6 3.500 -2.403 -6.026 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.128 -4.845 -6.837 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.801 -4.166 -7.759 1.00 0.09 H new ATOM 0 HD1 PHE A 6 4.040 -2.034 -8.915 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.308 -3.707 -6.746 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.581 -0.489 -10.037 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.845 -2.156 -7.864 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.986 -0.549 -9.516 1.00 0.20 H new ATOM 78 N ILE A 7 1.779 -4.202 -5.649 1.00 0.09 N ATOM 79 CA ILE A 7 0.718 -5.070 -5.164 1.00 0.09 C ATOM 80 C ILE A 7 0.810 -6.445 -5.811 1.00 0.11 C ATOM 81 O ILE A 7 0.768 -6.566 -7.036 1.00 0.14 O ATOM 82 CB ILE A 7 -0.676 -4.485 -5.455 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.764 -3.032 -4.974 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.756 -5.337 -4.794 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.530 -2.859 -3.493 1.00 0.11 C ATOM 0 H ILE A 7 1.483 -3.528 -6.355 1.00 0.09 H new ATOM 0 HA ILE A 7 0.849 -5.154 -4.085 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.838 -4.496 -6.533 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.033 -2.435 -5.519 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.748 -2.636 -5.224 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.737 -4.912 -5.008 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.708 -6.353 -5.185 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.596 -5.355 -3.716 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.609 -1.803 -3.233 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.277 -3.427 -2.938 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.465 -3.222 -3.237 1.00 0.11 H new ATOM 97 N THR A 8 0.940 -7.471 -4.988 1.00 0.12 N ATOM 98 CA THR A 8 1.019 -8.838 -5.482 1.00 0.15 C ATOM 99 C THR A 8 -0.181 -9.645 -5.013 1.00 0.16 C ATOM 100 O THR A 8 -0.525 -10.679 -5.590 1.00 0.20 O ATOM 101 CB THR A 8 2.322 -9.501 -5.009 1.00 0.16 C ATOM 102 OG1 THR A 8 2.405 -9.433 -3.579 1.00 0.17 O ATOM 103 CG2 THR A 8 3.518 -8.794 -5.621 1.00 0.17 C ATOM 0 H THR A 8 0.993 -7.385 -3.973 1.00 0.12 H new ATOM 0 HA THR A 8 1.014 -8.812 -6.572 1.00 0.15 H new ATOM 0 HB THR A 8 2.325 -10.544 -5.325 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.236 -9.858 -3.279 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.437 -9.271 -5.280 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.460 -8.855 -6.708 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.518 -7.748 -5.316 1.00 0.17 H new ATOM 111 N LYS A 9 -0.817 -9.157 -3.963 1.00 0.15 N ATOM 112 CA LYS A 9 -2.054 -9.733 -3.474 1.00 0.17 C ATOM 113 C LYS A 9 -2.943 -8.610 -2.976 1.00 0.14 C ATOM 114 O LYS A 9 -2.450 -7.629 -2.423 1.00 0.17 O ATOM 115 CB LYS A 9 -1.789 -10.726 -2.348 1.00 0.22 C ATOM 116 CG LYS A 9 -2.994 -11.570 -1.993 1.00 0.33 C ATOM 117 CD LYS A 9 -2.744 -12.362 -0.730 1.00 1.11 C ATOM 118 CE LYS A 9 -3.915 -13.264 -0.396 1.00 1.47 C ATOM 119 NZ LYS A 9 -3.632 -14.127 0.779 1.00 2.36 N ATOM 0 H LYS A 9 -0.491 -8.353 -3.428 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.544 -10.273 -4.284 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -0.968 -11.382 -2.638 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.463 -10.181 -1.462 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.865 -10.929 -1.859 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.222 -12.250 -2.814 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -1.843 -12.964 -0.850 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.563 -11.678 0.099 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -4.797 -12.655 -0.195 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -4.149 -13.889 -1.258 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -4.457 -14.729 0.975 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -2.806 -14.727 0.578 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -3.434 -13.531 1.608 1.00 2.36 H new ATOM 133 N LEU A 10 -4.234 -8.736 -3.189 1.00 0.13 N ATOM 134 CA LEU A 10 -5.168 -7.706 -2.794 1.00 0.13 C ATOM 135 C LEU A 10 -6.577 -8.256 -2.694 1.00 0.13 C ATOM 136 O LEU A 10 -7.009 -9.056 -3.528 1.00 0.17 O ATOM 137 CB LEU A 10 -5.123 -6.551 -3.788 1.00 0.13 C ATOM 138 CG LEU A 10 -6.121 -5.426 -3.531 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.496 -4.100 -3.895 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.404 -5.637 -4.326 1.00 0.18 C ATOM 0 H LEU A 10 -4.662 -9.546 -3.636 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.877 -7.342 -1.809 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.118 -6.130 -3.784 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.298 -6.948 -4.788 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.378 -5.428 -2.472 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.211 -3.298 -3.711 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.605 -3.939 -3.288 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.220 -4.105 -4.950 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.096 -4.820 -4.123 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.173 -5.660 -5.391 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.862 -6.582 -4.034 1.00 0.18 H new ATOM 152 N ASP A 11 -7.286 -7.802 -1.677 1.00 0.14 N ATOM 153 CA ASP A 11 -8.658 -8.211 -1.441 1.00 0.16 C ATOM 154 C ASP A 11 -9.441 -7.089 -0.779 1.00 0.16 C ATOM 155 O ASP A 11 -8.876 -6.278 -0.041 1.00 0.19 O ATOM 156 CB ASP A 11 -8.717 -9.449 -0.549 1.00 0.25 C ATOM 157 CG ASP A 11 -8.402 -10.738 -1.283 1.00 1.08 C ATOM 158 OD1 ASP A 11 -7.254 -11.228 -1.179 1.00 1.94 O ATOM 159 OD2 ASP A 11 -9.305 -11.273 -1.965 1.00 1.41 O ATOM 0 H ASP A 11 -6.926 -7.139 -0.991 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.100 -8.447 -2.409 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -8.013 -9.328 0.275 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -9.712 -9.524 -0.110 1.00 0.25 H new ATOM 164 N GLY A 12 -10.735 -7.040 -1.052 1.00 0.23 N ATOM 165 CA GLY A 12 -11.599 -6.080 -0.397 1.00 0.23 C ATOM 166 C GLY A 12 -11.544 -4.706 -1.029 1.00 0.20 C ATOM 167 O GLY A 12 -11.126 -4.554 -2.180 1.00 0.27 O ATOM 0 H GLY A 12 -11.205 -7.651 -1.719 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.626 -6.446 -0.425 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.316 -6.002 0.653 1.00 0.23 H new ATOM 171 N SER A 13 -11.965 -3.704 -0.274 1.00 0.18 N ATOM 172 CA SER A 13 -12.020 -2.344 -0.759 1.00 0.18 C ATOM 173 C SER A 13 -10.829 -1.549 -0.240 1.00 0.15 C ATOM 174 O SER A 13 -10.645 -1.410 0.973 1.00 0.19 O ATOM 175 CB SER A 13 -13.325 -1.713 -0.294 1.00 0.23 C ATOM 176 OG SER A 13 -14.432 -2.529 -0.640 1.00 1.16 O ATOM 0 H SER A 13 -12.277 -3.816 0.691 1.00 0.18 H new ATOM 0 HA SER A 13 -11.979 -2.339 -1.848 1.00 0.18 H new ATOM 0 HB2 SER A 13 -13.299 -1.567 0.786 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.439 -0.728 -0.746 1.00 0.23 H new ATOM 0 HG SER A 13 -15.260 -2.106 -0.330 1.00 1.16 H new ATOM 182 N VAL A 14 -10.006 -1.043 -1.154 1.00 0.13 N ATOM 183 CA VAL A 14 -8.799 -0.325 -0.770 1.00 0.12 C ATOM 184 C VAL A 14 -8.599 0.940 -1.611 1.00 0.11 C ATOM 185 O VAL A 14 -9.040 1.034 -2.760 1.00 0.13 O ATOM 186 CB VAL A 14 -7.531 -1.207 -0.884 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.772 -2.599 -0.321 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.053 -1.275 -2.320 1.00 0.20 C ATOM 0 H VAL A 14 -10.153 -1.117 -2.161 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.941 -0.046 0.274 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.746 -0.744 -0.286 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.863 -3.192 -0.416 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -8.047 -2.523 0.731 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.579 -3.080 -0.874 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.161 -1.899 -2.378 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -7.837 -1.703 -2.945 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -6.816 -0.271 -2.673 1.00 0.20 H new ATOM 198 N THR A 15 -7.935 1.903 -1.007 1.00 0.10 N ATOM 199 CA THR A 15 -7.604 3.175 -1.630 1.00 0.10 C ATOM 200 C THR A 15 -6.233 3.614 -1.143 1.00 0.10 C ATOM 201 O THR A 15 -5.755 3.110 -0.135 1.00 0.10 O ATOM 202 CB THR A 15 -8.658 4.255 -1.288 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.494 3.802 -0.212 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.516 4.577 -2.501 1.00 0.17 C ATOM 0 H THR A 15 -7.601 1.825 -0.046 1.00 0.10 H new ATOM 0 HA THR A 15 -7.597 3.050 -2.713 1.00 0.10 H new ATOM 0 HB THR A 15 -8.132 5.160 -0.984 1.00 0.13 H new ATOM 0 HG1 THR A 15 -10.157 4.492 -0.000 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.249 5.339 -2.236 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.882 4.948 -3.307 1.00 0.17 H new ATOM 0 HG23 THR A 15 -10.032 3.676 -2.831 1.00 0.17 H new ATOM 212 N VAL A 16 -5.565 4.493 -1.865 1.00 0.10 N ATOM 213 CA VAL A 16 -4.304 5.026 -1.390 1.00 0.11 C ATOM 214 C VAL A 16 -4.289 6.546 -1.512 1.00 0.11 C ATOM 215 O VAL A 16 -4.687 7.107 -2.526 1.00 0.12 O ATOM 216 CB VAL A 16 -3.082 4.398 -2.116 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.735 5.123 -3.406 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.880 4.360 -1.193 1.00 0.16 C ATOM 0 H VAL A 16 -5.870 4.849 -2.771 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.215 4.756 -0.338 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.361 3.380 -2.386 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.874 4.644 -3.873 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.586 5.083 -4.086 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.496 6.163 -3.186 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.033 3.917 -1.717 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.626 5.374 -0.884 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.116 3.761 -0.313 1.00 0.16 H new ATOM 228 N GLN A 17 -3.872 7.194 -0.447 1.00 0.12 N ATOM 229 CA GLN A 17 -3.766 8.637 -0.400 1.00 0.12 C ATOM 230 C GLN A 17 -2.332 9.052 -0.644 1.00 0.13 C ATOM 231 O GLN A 17 -1.507 9.009 0.264 1.00 0.13 O ATOM 232 CB GLN A 17 -4.236 9.155 0.961 1.00 0.14 C ATOM 233 CG GLN A 17 -5.604 9.798 0.929 1.00 0.21 C ATOM 234 CD GLN A 17 -6.092 10.186 2.309 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.300 10.531 3.186 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.398 10.114 2.519 1.00 0.51 N ATOM 0 H GLN A 17 -3.594 6.731 0.419 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.400 9.066 -1.177 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.250 8.327 1.669 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.512 9.880 1.333 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.571 10.685 0.296 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.316 9.109 0.475 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.021 9.823 1.765 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.781 10.349 3.435 1.00 0.51 H new ATOM 245 N SER A 18 -2.035 9.448 -1.867 1.00 0.16 N ATOM 246 CA SER A 18 -0.687 9.854 -2.224 1.00 0.21 C ATOM 247 C SER A 18 -0.262 11.059 -1.382 1.00 0.24 C ATOM 248 O SER A 18 -1.079 11.628 -0.662 1.00 0.25 O ATOM 249 CB SER A 18 -0.618 10.186 -3.716 1.00 0.28 C ATOM 250 OG SER A 18 -1.183 9.142 -4.496 1.00 1.25 O ATOM 0 H SER A 18 -2.709 9.498 -2.631 1.00 0.16 H new ATOM 0 HA SER A 18 -0.001 9.032 -2.021 1.00 0.21 H new ATOM 0 HB2 SER A 18 -1.149 11.118 -3.910 1.00 0.28 H new ATOM 0 HB3 SER A 18 0.420 10.343 -4.010 1.00 0.28 H new ATOM 0 HG SER A 18 -0.759 8.291 -4.259 1.00 1.25 H new ATOM 256 N ILE A 19 0.996 11.465 -1.481 1.00 0.29 N ATOM 257 CA ILE A 19 1.500 12.576 -0.670 1.00 0.33 C ATOM 258 C ILE A 19 0.752 13.884 -0.949 1.00 0.40 C ATOM 259 O ILE A 19 0.838 14.838 -0.180 1.00 0.59 O ATOM 260 CB ILE A 19 3.012 12.791 -0.875 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.362 12.831 -2.365 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.799 11.699 -0.164 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.846 12.974 -2.633 1.00 0.53 C ATOM 0 H ILE A 19 1.685 11.049 -2.108 1.00 0.29 H new ATOM 0 HA ILE A 19 1.322 12.296 0.368 1.00 0.33 H new ATOM 0 HB ILE A 19 3.285 13.754 -0.443 1.00 0.37 H new ATOM 0 HG12 ILE A 19 3.001 11.918 -2.840 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.835 13.663 -2.832 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.866 11.862 -0.316 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.576 11.726 0.903 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.519 10.726 -0.569 1.00 0.37 H new ATOM 0 HD11 ILE A 19 5.021 12.995 -3.709 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.209 13.901 -2.188 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.378 12.129 -2.196 1.00 0.53 H new ATOM 275 N ASN A 20 0.007 13.914 -2.045 1.00 0.40 N ATOM 276 CA ASN A 20 -0.802 15.076 -2.399 1.00 0.46 C ATOM 277 C ASN A 20 -2.158 15.010 -1.705 1.00 0.40 C ATOM 278 O ASN A 20 -2.938 15.959 -1.741 1.00 0.49 O ATOM 279 CB ASN A 20 -1.013 15.131 -3.913 1.00 0.56 C ATOM 280 CG ASN A 20 0.288 15.155 -4.686 1.00 0.95 C ATOM 281 OD1 ASN A 20 1.281 15.727 -4.243 1.00 1.96 O ATOM 282 ND2 ASN A 20 0.297 14.509 -5.839 1.00 0.83 N ATOM 0 H ASN A 20 -0.055 13.143 -2.709 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.274 15.972 -2.073 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.600 14.267 -4.225 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.595 16.018 -4.162 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.150 14.473 -6.396 1.00 0.83 H new ATOM 0 HD22 ASN A 20 -0.549 14.047 -6.171 1.00 0.83 H new ATOM 289 N GLY A 21 -2.437 13.869 -1.089 1.00 0.31 N ATOM 290 CA GLY A 21 -3.732 13.643 -0.472 1.00 0.29 C ATOM 291 C GLY A 21 -4.705 13.057 -1.464 1.00 0.27 C ATOM 292 O GLY A 21 -5.889 12.883 -1.173 1.00 0.32 O ATOM 0 H GLY A 21 -1.785 13.089 -1.005 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.622 12.969 0.377 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -4.124 14.583 -0.084 1.00 0.29 H new ATOM 296 N GLN A 22 -4.182 12.754 -2.642 1.00 0.26 N ATOM 297 CA GLN A 22 -4.956 12.147 -3.710 1.00 0.25 C ATOM 298 C GLN A 22 -5.308 10.712 -3.367 1.00 0.19 C ATOM 299 O GLN A 22 -4.419 9.882 -3.185 1.00 0.18 O ATOM 300 CB GLN A 22 -4.152 12.177 -5.007 1.00 0.32 C ATOM 301 CG GLN A 22 -4.091 13.542 -5.665 1.00 0.48 C ATOM 302 CD GLN A 22 -3.143 13.575 -6.846 1.00 1.39 C ATOM 303 OE1 GLN A 22 -2.125 12.880 -6.863 1.00 2.21 O ATOM 304 NE2 GLN A 22 -3.471 14.379 -7.842 1.00 2.08 N ATOM 0 H GLN A 22 -3.206 12.923 -2.883 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.879 12.714 -3.835 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.136 11.839 -4.801 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.588 11.466 -5.709 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -5.089 13.827 -5.997 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.776 14.282 -4.930 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -4.323 14.937 -7.787 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -2.872 14.441 -8.665 1.00 2.08 H new ATOM 313 N GLU A 23 -6.594 10.421 -3.272 1.00 0.21 N ATOM 314 CA GLU A 23 -7.038 9.070 -2.992 1.00 0.16 C ATOM 315 C GLU A 23 -7.245 8.320 -4.297 1.00 0.19 C ATOM 316 O GLU A 23 -8.145 8.635 -5.080 1.00 0.28 O ATOM 317 CB GLU A 23 -8.317 9.077 -2.176 1.00 0.19 C ATOM 318 CG GLU A 23 -8.387 7.980 -1.136 1.00 0.58 C ATOM 319 CD GLU A 23 -9.536 8.187 -0.181 1.00 0.78 C ATOM 320 OE1 GLU A 23 -10.632 7.641 -0.435 1.00 1.00 O ATOM 321 OE2 GLU A 23 -9.345 8.876 0.841 1.00 0.97 O ATOM 0 H GLU A 23 -7.346 11.101 -3.385 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.271 8.565 -2.406 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -8.414 10.042 -1.679 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -9.167 8.979 -2.851 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -8.496 7.015 -1.632 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -7.451 7.948 -0.578 1.00 0.58 H new ATOM 328 N ARG A 24 -6.387 7.352 -4.529 1.00 0.21 N ATOM 329 CA ARG A 24 -6.398 6.571 -5.746 1.00 0.30 C ATOM 330 C ARG A 24 -6.731 5.119 -5.422 1.00 0.27 C ATOM 331 O ARG A 24 -6.307 4.600 -4.394 1.00 0.33 O ATOM 332 CB ARG A 24 -5.023 6.693 -6.416 1.00 0.43 C ATOM 333 CG ARG A 24 -4.358 5.370 -6.737 1.00 0.45 C ATOM 334 CD ARG A 24 -2.909 5.564 -7.139 1.00 0.51 C ATOM 335 NE ARG A 24 -2.268 4.293 -7.442 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.073 3.926 -6.988 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.380 4.718 -6.178 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.583 2.749 -7.333 1.00 1.22 N ATOM 0 H ARG A 24 -5.655 7.082 -3.872 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.160 6.941 -6.432 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.132 7.263 -7.339 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -4.365 7.266 -5.763 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.412 4.714 -5.868 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.898 4.876 -7.544 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -2.856 6.217 -8.010 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.370 6.062 -6.333 1.00 0.51 H new ATOM 0 HE ARG A 24 -2.769 3.639 -8.043 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -0.763 5.620 -5.897 1.00 1.55 H new ATOM 0 HH12 ARG A 24 0.535 4.424 -5.837 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -1.120 2.132 -7.942 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.333 2.457 -6.991 1.00 1.22 H new ATOM 352 N VAL A 25 -7.501 4.471 -6.281 1.00 0.26 N ATOM 353 CA VAL A 25 -7.872 3.084 -6.057 1.00 0.25 C ATOM 354 C VAL A 25 -6.694 2.168 -6.371 1.00 0.23 C ATOM 355 O VAL A 25 -5.916 2.432 -7.289 1.00 0.32 O ATOM 356 CB VAL A 25 -9.103 2.668 -6.899 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.769 2.614 -8.387 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.659 1.334 -6.423 1.00 0.32 C ATOM 0 H VAL A 25 -7.879 4.881 -7.135 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.143 2.985 -5.006 1.00 0.25 H new ATOM 0 HB VAL A 25 -9.870 3.429 -6.759 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.655 2.319 -8.948 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.438 3.597 -8.722 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -7.974 1.887 -8.555 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.523 1.063 -7.029 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -8.892 0.565 -6.519 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -9.960 1.417 -5.379 1.00 0.32 H new ATOM 368 N LEU A 26 -6.549 1.113 -5.593 1.00 0.16 N ATOM 369 CA LEU A 26 -5.476 0.160 -5.809 1.00 0.15 C ATOM 370 C LEU A 26 -6.019 -1.161 -6.317 1.00 0.15 C ATOM 371 O LEU A 26 -6.960 -1.720 -5.751 1.00 0.28 O ATOM 372 CB LEU A 26 -4.676 -0.081 -4.527 1.00 0.15 C ATOM 373 CG LEU A 26 -3.819 1.086 -4.039 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.904 0.627 -2.917 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.006 1.674 -5.179 1.00 0.32 C ATOM 0 H LEU A 26 -7.160 0.894 -4.806 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.813 0.589 -6.560 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.373 -0.350 -3.733 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.026 -0.941 -4.685 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.481 1.864 -3.659 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.297 1.466 -2.576 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.504 0.253 -2.088 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.253 -0.168 -3.281 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.404 2.503 -4.807 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.351 0.907 -5.592 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -3.679 2.035 -5.957 1.00 0.32 H new ATOM 387 N LYS A 27 -5.439 -1.635 -7.401 1.00 0.30 N ATOM 388 CA LYS A 27 -5.706 -2.965 -7.900 1.00 0.27 C ATOM 389 C LYS A 27 -4.412 -3.756 -7.860 1.00 0.21 C ATOM 390 O LYS A 27 -3.381 -3.230 -7.431 1.00 0.26 O ATOM 391 CB LYS A 27 -6.257 -2.896 -9.322 1.00 0.42 C ATOM 392 CG LYS A 27 -7.355 -1.864 -9.483 1.00 0.61 C ATOM 393 CD LYS A 27 -8.034 -1.994 -10.831 1.00 0.83 C ATOM 394 CE LYS A 27 -9.128 -0.957 -10.995 1.00 1.09 C ATOM 395 NZ LYS A 27 -9.887 -1.155 -12.254 1.00 1.65 N ATOM 0 H LYS A 27 -4.769 -1.107 -7.960 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.455 -3.457 -7.280 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -5.444 -2.663 -10.010 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.643 -3.876 -9.604 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -8.091 -1.985 -8.689 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -6.936 -0.863 -9.379 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -7.297 -1.878 -11.625 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -8.458 -2.993 -10.933 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -9.810 -1.010 -10.147 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -8.688 0.040 -10.988 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -10.626 -0.428 -12.332 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -9.240 -1.079 -13.065 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -10.327 -2.097 -12.249 1.00 1.65 H new ATOM 409 N LEU A 28 -4.442 -5.003 -8.283 1.00 0.19 N ATOM 410 CA LEU A 28 -3.219 -5.787 -8.291 1.00 0.16 C ATOM 411 C LEU A 28 -2.227 -5.205 -9.281 1.00 0.18 C ATOM 412 O LEU A 28 -2.613 -4.630 -10.300 1.00 0.21 O ATOM 413 CB LEU A 28 -3.450 -7.244 -8.651 1.00 0.15 C ATOM 414 CG LEU A 28 -2.518 -8.198 -7.910 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.109 -8.560 -6.563 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.223 -9.441 -8.728 1.00 0.15 C ATOM 0 H LEU A 28 -5.275 -5.488 -8.618 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.828 -5.745 -7.275 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.484 -7.508 -8.427 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.314 -7.373 -9.725 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.568 -7.688 -7.750 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.436 -9.241 -6.042 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.242 -7.656 -5.969 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.075 -9.044 -6.708 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.556 -10.096 -8.167 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.154 -9.967 -8.940 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.746 -9.155 -9.666 1.00 0.15 H new ATOM 428 N GLY A 29 -0.951 -5.348 -8.977 1.00 0.19 N ATOM 429 CA GLY A 29 0.074 -4.872 -9.874 1.00 0.21 C ATOM 430 C GLY A 29 0.313 -3.385 -9.749 1.00 0.19 C ATOM 431 O GLY A 29 1.249 -2.853 -10.353 1.00 0.24 O ATOM 0 H GLY A 29 -0.606 -5.786 -8.123 1.00 0.19 H new ATOM 0 HA2 GLY A 29 1.004 -5.404 -9.672 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.210 -5.105 -10.900 1.00 0.21 H new ATOM 435 N ASP A 30 -0.527 -2.705 -8.968 1.00 0.19 N ATOM 436 CA ASP A 30 -0.336 -1.283 -8.728 1.00 0.16 C ATOM 437 C ASP A 30 0.976 -1.048 -8.015 1.00 0.13 C ATOM 438 O ASP A 30 1.395 -1.843 -7.169 1.00 0.16 O ATOM 439 CB ASP A 30 -1.455 -0.665 -7.892 1.00 0.21 C ATOM 440 CG ASP A 30 -2.480 0.087 -8.717 1.00 1.17 C ATOM 441 OD1 ASP A 30 -3.476 -0.524 -9.158 1.00 1.92 O ATOM 442 OD2 ASP A 30 -2.299 1.310 -8.906 1.00 1.48 O ATOM 0 H ASP A 30 -1.335 -3.113 -8.498 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.341 -0.804 -9.707 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -1.958 -1.454 -7.333 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -1.018 0.015 -7.161 1.00 0.21 H new ATOM 447 N PRO A 31 1.636 0.043 -8.357 1.00 0.12 N ATOM 448 CA PRO A 31 2.892 0.433 -7.753 1.00 0.12 C ATOM 449 C PRO A 31 2.682 1.323 -6.532 1.00 0.13 C ATOM 450 O PRO A 31 1.911 2.280 -6.569 1.00 0.22 O ATOM 451 CB PRO A 31 3.536 1.207 -8.891 1.00 0.19 C ATOM 452 CG PRO A 31 2.388 1.936 -9.506 1.00 0.19 C ATOM 453 CD PRO A 31 1.206 1.003 -9.387 1.00 0.18 C ATOM 0 HA PRO A 31 3.483 -0.404 -7.381 1.00 0.12 H new ATOM 0 HB2 PRO A 31 4.300 1.894 -8.528 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.019 0.542 -9.606 1.00 0.19 H new ATOM 0 HG2 PRO A 31 2.199 2.877 -8.989 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.592 2.180 -10.549 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.302 1.535 -9.089 1.00 0.18 H new ATOM 0 HD3 PRO A 31 0.988 0.507 -10.333 1.00 0.18 H new ATOM 461 N ILE A 32 3.344 0.994 -5.449 1.00 0.10 N ATOM 462 CA ILE A 32 3.272 1.801 -4.255 1.00 0.11 C ATOM 463 C ILE A 32 4.420 2.784 -4.233 1.00 0.11 C ATOM 464 O ILE A 32 5.561 2.429 -4.518 1.00 0.12 O ATOM 465 CB ILE A 32 3.305 0.938 -2.982 1.00 0.11 C ATOM 466 CG1 ILE A 32 2.028 0.108 -2.866 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.491 1.803 -1.757 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.769 0.934 -2.700 1.00 0.13 C ATOM 0 H ILE A 32 3.940 0.170 -5.370 1.00 0.10 H new ATOM 0 HA ILE A 32 2.323 2.338 -4.272 1.00 0.11 H new ATOM 0 HB ILE A 32 4.153 0.257 -3.050 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.928 -0.513 -3.756 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.122 -0.567 -2.016 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.512 1.174 -0.867 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.431 2.350 -1.837 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.665 2.510 -1.682 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.093 0.272 -2.625 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.845 1.535 -1.794 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.648 1.590 -3.562 1.00 0.13 H new ATOM 480 N PHE A 33 4.105 4.013 -3.911 1.00 0.12 N ATOM 481 CA PHE A 33 5.097 5.066 -3.853 1.00 0.13 C ATOM 482 C PHE A 33 5.284 5.506 -2.406 1.00 0.12 C ATOM 483 O PHE A 33 4.358 5.417 -1.594 1.00 0.14 O ATOM 484 CB PHE A 33 4.676 6.244 -4.734 1.00 0.15 C ATOM 485 CG PHE A 33 4.423 5.869 -6.172 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.437 5.926 -7.115 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.168 5.450 -6.574 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.201 5.572 -8.431 1.00 0.22 C ATOM 489 CE2 PHE A 33 2.924 5.098 -7.888 1.00 0.29 C ATOM 490 CZ PHE A 33 3.970 5.197 -8.832 1.00 0.25 C ATOM 0 H PHE A 33 3.158 4.315 -3.682 1.00 0.12 H new ATOM 0 HA PHE A 33 6.047 4.690 -4.232 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.772 6.690 -4.320 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.453 7.008 -4.699 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.423 6.251 -6.819 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.367 5.397 -5.851 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.011 5.596 -9.145 1.00 0.22 H new ATOM 0 HE2 PHE A 33 1.946 4.752 -8.189 1.00 0.29 H new ATOM 0 HZ PHE A 33 3.784 4.973 -9.872 1.00 0.25 H new ATOM 500 N PHE A 34 6.486 5.962 -2.084 1.00 0.11 N ATOM 501 CA PHE A 34 6.829 6.303 -0.710 1.00 0.11 C ATOM 502 C PHE A 34 6.035 7.515 -0.252 1.00 0.11 C ATOM 503 O PHE A 34 6.169 8.606 -0.811 1.00 0.18 O ATOM 504 CB PHE A 34 8.330 6.586 -0.591 1.00 0.11 C ATOM 505 CG PHE A 34 8.917 6.243 0.752 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.754 7.087 1.837 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.645 5.076 0.923 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.306 6.771 3.064 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.196 4.754 2.142 1.00 0.16 C ATOM 510 CZ PHE A 34 10.028 5.603 3.216 1.00 0.16 C ATOM 0 H PHE A 34 7.241 6.105 -2.755 1.00 0.11 H new ATOM 0 HA PHE A 34 6.578 5.456 -0.071 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.857 6.022 -1.360 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.507 7.642 -0.793 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.190 8.001 1.724 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.782 4.408 0.085 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.173 7.437 3.904 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.758 3.839 2.258 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.460 5.355 4.174 1.00 0.16 H new ATOM 520 N GLY A 35 5.199 7.312 0.754 1.00 0.10 N ATOM 521 CA GLY A 35 4.440 8.404 1.316 1.00 0.12 C ATOM 522 C GLY A 35 2.944 8.258 1.116 1.00 0.10 C ATOM 523 O GLY A 35 2.169 9.013 1.701 1.00 0.17 O ATOM 0 H GLY A 35 5.033 6.406 1.192 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.652 8.474 2.383 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.771 9.339 0.863 1.00 0.12 H new ATOM 527 N GLU A 36 2.516 7.302 0.293 1.00 0.12 N ATOM 528 CA GLU A 36 1.087 7.120 0.072 1.00 0.11 C ATOM 529 C GLU A 36 0.442 6.424 1.265 1.00 0.11 C ATOM 530 O GLU A 36 1.011 5.509 1.861 1.00 0.16 O ATOM 531 CB GLU A 36 0.784 6.351 -1.217 1.00 0.14 C ATOM 532 CG GLU A 36 1.496 6.886 -2.433 1.00 0.17 C ATOM 533 CD GLU A 36 1.031 6.231 -3.717 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.439 5.082 -3.991 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.253 6.872 -4.462 1.00 0.52 O ATOM 0 H GLU A 36 3.121 6.659 -0.218 1.00 0.12 H new ATOM 0 HA GLU A 36 0.658 8.116 -0.038 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.060 5.306 -1.078 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.291 6.375 -1.398 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.335 7.962 -2.500 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.569 6.731 -2.319 1.00 0.17 H new ATOM 542 N THR A 37 -0.744 6.884 1.597 1.00 0.11 N ATOM 543 CA THR A 37 -1.481 6.423 2.759 1.00 0.12 C ATOM 544 C THR A 37 -2.567 5.437 2.355 1.00 0.11 C ATOM 545 O THR A 37 -3.563 5.820 1.760 1.00 0.12 O ATOM 546 CB THR A 37 -2.116 7.625 3.475 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.113 8.618 3.732 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.760 7.208 4.780 1.00 0.14 C ATOM 0 H THR A 37 -1.234 7.600 1.061 1.00 0.11 H new ATOM 0 HA THR A 37 -0.788 5.917 3.431 1.00 0.12 H new ATOM 0 HB THR A 37 -2.890 8.037 2.827 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.520 9.384 4.187 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.201 8.080 5.263 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.538 6.471 4.582 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.006 6.773 5.435 1.00 0.14 H new ATOM 556 N VAL A 38 -2.386 4.171 2.683 1.00 0.12 N ATOM 557 CA VAL A 38 -3.310 3.147 2.228 1.00 0.12 C ATOM 558 C VAL A 38 -4.542 3.088 3.124 1.00 0.13 C ATOM 559 O VAL A 38 -4.438 3.069 4.350 1.00 0.16 O ATOM 560 CB VAL A 38 -2.656 1.753 2.164 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.460 0.847 1.241 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.206 1.848 1.706 1.00 0.16 C ATOM 0 H VAL A 38 -1.616 3.829 3.257 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.607 3.427 1.217 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.655 1.322 3.165 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -2.993 -0.137 1.200 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.477 0.750 1.621 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.486 1.278 0.240 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.770 0.850 1.670 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.167 2.297 0.714 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.643 2.465 2.406 1.00 0.16 H new ATOM 572 N LEU A 39 -5.698 3.070 2.483 1.00 0.15 N ATOM 573 CA LEU A 39 -6.987 3.058 3.149 1.00 0.15 C ATOM 574 C LEU A 39 -7.739 1.785 2.803 1.00 0.17 C ATOM 575 O LEU A 39 -8.178 1.609 1.670 1.00 0.27 O ATOM 576 CB LEU A 39 -7.814 4.263 2.696 1.00 0.16 C ATOM 577 CG LEU A 39 -7.194 5.628 2.974 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.698 6.254 1.684 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.199 6.535 3.663 1.00 0.27 C ATOM 0 H LEU A 39 -5.767 3.063 1.465 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.826 3.105 4.226 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -7.993 4.176 1.624 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.787 4.219 3.186 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.341 5.496 3.640 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.258 7.228 1.898 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -5.946 5.608 1.231 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.533 6.377 0.995 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.742 7.506 3.855 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -9.071 6.665 3.022 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.507 6.086 4.607 1.00 0.27 H new ATOM 591 N THR A 40 -7.881 0.893 3.759 1.00 0.14 N ATOM 592 CA THR A 40 -8.661 -0.304 3.534 1.00 0.16 C ATOM 593 C THR A 40 -9.996 -0.189 4.247 1.00 0.18 C ATOM 594 O THR A 40 -10.143 0.588 5.190 1.00 0.22 O ATOM 595 CB THR A 40 -7.926 -1.578 3.997 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.678 -1.535 5.405 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.609 -1.740 3.256 1.00 0.22 C ATOM 0 H THR A 40 -7.472 0.972 4.690 1.00 0.14 H new ATOM 0 HA THR A 40 -8.819 -0.394 2.459 1.00 0.16 H new ATOM 0 HB THR A 40 -8.567 -2.431 3.773 1.00 0.20 H new ATOM 0 HG1 THR A 40 -6.956 -2.158 5.629 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.108 -2.645 3.599 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.801 -1.814 2.186 1.00 0.22 H new ATOM 0 HG23 THR A 40 -5.973 -0.877 3.452 1.00 0.22 H new ATOM 605 N GLY A 41 -10.968 -0.939 3.779 1.00 0.22 N ATOM 606 CA GLY A 41 -12.273 -0.926 4.394 1.00 0.27 C ATOM 607 C GLY A 41 -12.833 -2.316 4.552 1.00 0.43 C ATOM 608 O GLY A 41 -12.702 -3.139 3.647 1.00 0.90 O ATOM 0 H GLY A 41 -10.879 -1.563 2.977 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.209 -0.447 5.371 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -12.954 -0.327 3.789 1.00 0.27 H new ATOM 637 N SER A 45 -7.721 -6.429 2.471 1.00 0.22 N ATOM 638 CA SER A 45 -6.456 -7.078 2.791 1.00 0.25 C ATOM 639 C SER A 45 -5.527 -6.993 1.588 1.00 0.27 C ATOM 640 O SER A 45 -5.896 -7.382 0.487 1.00 0.49 O ATOM 641 CB SER A 45 -6.679 -8.540 3.168 1.00 0.30 C ATOM 642 OG SER A 45 -7.739 -8.674 4.100 1.00 0.85 O ATOM 0 HA SER A 45 -6.005 -6.568 3.642 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.904 -9.119 2.272 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.764 -8.952 3.593 1.00 0.30 H new ATOM 0 HG SER A 45 -8.383 -7.947 3.970 1.00 0.85 H new ATOM 648 N VAL A 46 -4.330 -6.478 1.788 1.00 0.15 N ATOM 649 CA VAL A 46 -3.426 -6.226 0.670 1.00 0.13 C ATOM 650 C VAL A 46 -2.017 -6.708 0.985 1.00 0.14 C ATOM 651 O VAL A 46 -1.585 -6.668 2.132 1.00 0.25 O ATOM 652 CB VAL A 46 -3.360 -4.723 0.335 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.692 -4.483 -1.009 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.737 -4.088 0.376 1.00 0.21 C ATOM 0 H VAL A 46 -3.958 -6.226 2.704 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.821 -6.775 -0.185 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.748 -4.246 1.101 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.662 -3.413 -1.214 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.676 -4.877 -0.986 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.259 -4.987 -1.792 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.656 -3.028 0.135 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.385 -4.577 -0.351 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.161 -4.202 1.374 1.00 0.21 H new ATOM 664 N THR A 47 -1.316 -7.166 -0.037 1.00 0.14 N ATOM 665 CA THR A 47 0.077 -7.537 0.086 1.00 0.14 C ATOM 666 C THR A 47 0.930 -6.659 -0.813 1.00 0.12 C ATOM 667 O THR A 47 0.853 -6.744 -2.042 1.00 0.12 O ATOM 668 CB THR A 47 0.307 -9.006 -0.293 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.438 -9.862 0.585 1.00 0.19 O ATOM 670 CG2 THR A 47 1.784 -9.364 -0.239 1.00 0.17 C ATOM 0 H THR A 47 -1.699 -7.290 -0.974 1.00 0.14 H new ATOM 0 HA THR A 47 0.361 -7.398 1.129 1.00 0.14 H new ATOM 0 HB THR A 47 -0.039 -9.149 -1.317 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.377 -10.788 0.269 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.915 -10.411 -0.513 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.337 -8.735 -0.937 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.161 -9.203 0.771 1.00 0.17 H new ATOM 678 N ILE A 48 1.716 -5.800 -0.197 1.00 0.10 N ATOM 679 CA ILE A 48 2.632 -4.956 -0.930 1.00 0.10 C ATOM 680 C ILE A 48 4.021 -5.553 -0.902 1.00 0.10 C ATOM 681 O ILE A 48 4.677 -5.595 0.141 1.00 0.13 O ATOM 682 CB ILE A 48 2.657 -3.529 -0.361 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.281 -2.900 -0.536 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.729 -2.689 -1.053 1.00 0.13 C ATOM 685 CD1 ILE A 48 1.032 -1.718 0.365 1.00 0.15 C ATOM 0 H ILE A 48 1.737 -5.669 0.814 1.00 0.10 H new ATOM 0 HA ILE A 48 2.285 -4.898 -1.962 1.00 0.10 H new ATOM 0 HB ILE A 48 2.904 -3.568 0.700 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.165 -2.585 -1.573 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.519 -3.656 -0.346 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.729 -1.683 -0.635 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.706 -3.146 -0.898 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.518 -2.638 -2.121 1.00 0.13 H new ATOM 0 HD11 ILE A 48 0.032 -1.325 0.182 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.114 -2.030 1.406 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.770 -0.942 0.160 1.00 0.15 H new ATOM 697 N ALA A 49 4.447 -6.044 -2.044 1.00 0.09 N ATOM 698 CA ALA A 49 5.776 -6.584 -2.186 1.00 0.10 C ATOM 699 C ALA A 49 6.749 -5.450 -2.451 1.00 0.09 C ATOM 700 O ALA A 49 6.807 -4.912 -3.558 1.00 0.11 O ATOM 701 CB ALA A 49 5.821 -7.608 -3.302 1.00 0.14 C ATOM 0 H ALA A 49 3.884 -6.079 -2.894 1.00 0.09 H new ATOM 0 HA ALA A 49 6.061 -7.090 -1.264 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.833 -8.003 -3.393 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.132 -8.422 -3.077 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.530 -7.136 -4.241 1.00 0.14 H new ATOM 707 N PHE A 50 7.478 -5.064 -1.423 1.00 0.09 N ATOM 708 CA PHE A 50 8.426 -3.977 -1.526 1.00 0.10 C ATOM 709 C PHE A 50 9.611 -4.377 -2.378 1.00 0.12 C ATOM 710 O PHE A 50 10.071 -5.519 -2.341 1.00 0.16 O ATOM 711 CB PHE A 50 8.876 -3.517 -0.144 1.00 0.11 C ATOM 712 CG PHE A 50 7.803 -2.770 0.592 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.118 -3.358 1.640 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.470 -1.477 0.217 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.126 -2.666 2.303 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.476 -0.786 0.878 1.00 0.28 C ATOM 717 CZ PHE A 50 5.805 -1.383 1.922 1.00 0.28 C ATOM 0 H PHE A 50 7.429 -5.493 -0.499 1.00 0.09 H new ATOM 0 HA PHE A 50 7.930 -3.138 -2.013 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.178 -4.384 0.443 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.754 -2.879 -0.245 1.00 0.11 H new ATOM 0 HD1 PHE A 50 7.362 -4.366 1.941 1.00 0.27 H new ATOM 0 HD2 PHE A 50 7.995 -1.006 -0.601 1.00 0.22 H new ATOM 0 HE1 PHE A 50 5.600 -3.132 3.123 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.225 0.220 0.578 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.027 -0.844 2.442 1.00 0.28 H new ATOM 727 N VAL A 51 10.106 -3.407 -3.122 1.00 0.11 N ATOM 728 CA VAL A 51 11.115 -3.630 -4.141 1.00 0.14 C ATOM 729 C VAL A 51 12.494 -3.922 -3.523 1.00 0.16 C ATOM 730 O VAL A 51 13.486 -4.103 -4.229 1.00 0.25 O ATOM 731 CB VAL A 51 11.171 -2.410 -5.087 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.932 -1.254 -4.466 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.736 -2.786 -6.439 1.00 0.19 C ATOM 0 H VAL A 51 9.817 -2.433 -3.036 1.00 0.11 H new ATOM 0 HA VAL A 51 10.837 -4.513 -4.717 1.00 0.14 H new ATOM 0 HB VAL A 51 10.146 -2.073 -5.243 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.950 -0.415 -5.161 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.441 -0.949 -3.542 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.953 -1.566 -4.248 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.762 -1.905 -7.080 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.747 -3.175 -6.316 1.00 0.19 H new ATOM 0 HG23 VAL A 51 11.107 -3.550 -6.897 1.00 0.19 H new ATOM 743 N ASP A 52 12.540 -3.964 -2.194 1.00 0.17 N ATOM 744 CA ASP A 52 13.764 -4.317 -1.472 1.00 0.21 C ATOM 745 C ASP A 52 13.789 -5.817 -1.191 1.00 0.24 C ATOM 746 O ASP A 52 14.814 -6.377 -0.802 1.00 0.33 O ATOM 747 CB ASP A 52 13.850 -3.532 -0.159 1.00 0.28 C ATOM 748 CG ASP A 52 15.126 -3.801 0.618 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.062 -4.462 1.678 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.204 -3.377 0.159 1.00 0.72 O ATOM 0 H ASP A 52 11.743 -3.758 -1.592 1.00 0.17 H new ATOM 0 HA ASP A 52 14.624 -4.059 -2.089 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.783 -2.466 -0.376 1.00 0.28 H new ATOM 0 HB3 ASP A 52 12.993 -3.785 0.465 1.00 0.28 H new ATOM 755 N GLY A 53 12.652 -6.472 -1.402 1.00 0.21 N ATOM 756 CA GLY A 53 12.573 -7.901 -1.175 1.00 0.26 C ATOM 757 C GLY A 53 11.671 -8.260 -0.011 1.00 0.24 C ATOM 758 O GLY A 53 11.428 -9.438 0.252 1.00 0.27 O ATOM 0 H GLY A 53 11.787 -6.039 -1.725 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.205 -8.388 -2.078 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.574 -8.291 -0.988 1.00 0.26 H new ATOM 762 N THR A 54 11.181 -7.252 0.693 1.00 0.22 N ATOM 763 CA THR A 54 10.267 -7.469 1.803 1.00 0.22 C ATOM 764 C THR A 54 8.818 -7.366 1.337 1.00 0.19 C ATOM 765 O THR A 54 8.543 -6.795 0.285 1.00 0.25 O ATOM 766 CB THR A 54 10.517 -6.450 2.932 1.00 0.26 C ATOM 767 OG1 THR A 54 10.664 -5.130 2.386 1.00 0.29 O ATOM 768 CG2 THR A 54 11.761 -6.821 3.723 1.00 0.36 C ATOM 0 H THR A 54 11.402 -6.272 0.515 1.00 0.22 H new ATOM 0 HA THR A 54 10.449 -8.473 2.187 1.00 0.22 H new ATOM 0 HB THR A 54 9.658 -6.466 3.603 1.00 0.26 H new ATOM 0 HG1 THR A 54 10.821 -4.491 3.112 1.00 0.29 H new ATOM 0 HG21 THR A 54 11.920 -6.089 4.515 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.631 -7.810 4.163 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.625 -6.830 3.059 1.00 0.36 H new ATOM 776 N ASP A 55 7.897 -7.929 2.103 1.00 0.21 N ATOM 777 CA ASP A 55 6.481 -7.871 1.755 1.00 0.19 C ATOM 778 C ASP A 55 5.672 -7.508 2.989 1.00 0.25 C ATOM 779 O ASP A 55 6.008 -7.924 4.099 1.00 0.44 O ATOM 780 CB ASP A 55 5.973 -9.215 1.203 1.00 0.24 C ATOM 781 CG ASP A 55 6.904 -9.857 0.193 1.00 0.80 C ATOM 782 OD1 ASP A 55 6.770 -9.571 -1.014 1.00 1.51 O ATOM 783 OD2 ASP A 55 7.763 -10.668 0.599 1.00 0.80 O ATOM 0 H ASP A 55 8.101 -8.430 2.968 1.00 0.21 H new ATOM 0 HA ASP A 55 6.360 -7.115 0.979 1.00 0.19 H new ATOM 0 HB2 ASP A 55 5.824 -9.904 2.034 1.00 0.24 H new ATOM 0 HB3 ASP A 55 4.999 -9.061 0.738 1.00 0.24 H new ATOM 788 N VAL A 56 4.624 -6.727 2.801 1.00 0.16 N ATOM 789 CA VAL A 56 3.745 -6.361 3.895 1.00 0.21 C ATOM 790 C VAL A 56 2.322 -6.783 3.624 1.00 0.22 C ATOM 791 O VAL A 56 1.950 -7.073 2.486 1.00 0.30 O ATOM 792 CB VAL A 56 3.760 -4.852 4.152 1.00 0.27 C ATOM 793 CG1 VAL A 56 5.043 -4.439 4.837 1.00 1.39 C ATOM 794 CG2 VAL A 56 3.517 -4.103 2.861 1.00 1.29 C ATOM 0 H VAL A 56 4.361 -6.333 1.898 1.00 0.16 H new ATOM 0 HA VAL A 56 4.121 -6.882 4.775 1.00 0.21 H new ATOM 0 HB VAL A 56 2.949 -4.592 4.832 1.00 0.27 H new ATOM 0 HG11 VAL A 56 5.033 -3.363 5.010 1.00 1.39 H new ATOM 0 HG12 VAL A 56 5.130 -4.959 5.791 1.00 1.39 H new ATOM 0 HG13 VAL A 56 5.892 -4.697 4.204 1.00 1.39 H new ATOM 0 HG21 VAL A 56 3.530 -3.030 3.055 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.299 -4.351 2.144 1.00 1.29 H new ATOM 0 HG23 VAL A 56 2.547 -4.387 2.453 1.00 1.29 H new ATOM 804 N VAL A 57 1.530 -6.790 4.673 1.00 0.17 N ATOM 805 CA VAL A 57 0.126 -7.130 4.562 1.00 0.20 C ATOM 806 C VAL A 57 -0.718 -6.092 5.293 1.00 0.21 C ATOM 807 O VAL A 57 -0.436 -5.737 6.437 1.00 0.30 O ATOM 808 CB VAL A 57 -0.169 -8.553 5.095 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.132 -8.665 6.583 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.611 -8.954 4.801 1.00 0.78 C ATOM 0 H VAL A 57 1.835 -6.563 5.619 1.00 0.17 H new ATOM 0 HA VAL A 57 -0.138 -7.126 3.504 1.00 0.20 H new ATOM 0 HB VAL A 57 0.492 -9.245 4.572 1.00 0.28 H new ATOM 0 HG11 VAL A 57 -0.087 -9.677 6.923 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.184 -8.442 6.759 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.486 -7.956 7.134 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.795 -9.958 5.185 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.290 -8.251 5.284 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.780 -8.941 3.724 1.00 0.78 H new ATOM 820 N ILE A 58 -1.721 -5.576 4.616 1.00 0.18 N ATOM 821 CA ILE A 58 -2.574 -4.556 5.192 1.00 0.22 C ATOM 822 C ILE A 58 -3.898 -5.165 5.615 1.00 0.29 C ATOM 823 O ILE A 58 -4.518 -5.907 4.850 1.00 0.32 O ATOM 824 CB ILE A 58 -2.833 -3.415 4.193 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.515 -2.967 3.554 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.509 -2.245 4.897 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.677 -1.820 2.590 1.00 0.25 C ATOM 0 H ILE A 58 -1.967 -5.846 3.664 1.00 0.18 H new ATOM 0 HA ILE A 58 -2.062 -4.144 6.062 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.496 -3.776 3.407 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.819 -2.675 4.341 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.068 -3.812 3.030 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.688 -1.443 4.181 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.459 -2.574 5.318 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.865 -1.880 5.697 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.705 -1.554 2.175 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.348 -2.115 1.783 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.095 -0.961 3.114 1.00 0.25 H new ATOM 839 N GLY A 59 -4.314 -4.865 6.838 1.00 0.35 N ATOM 840 CA GLY A 59 -5.566 -5.381 7.351 1.00 0.43 C ATOM 841 C GLY A 59 -6.761 -4.623 6.815 1.00 0.50 C ATOM 842 O GLY A 59 -6.644 -3.871 5.849 1.00 1.02 O ATOM 0 H GLY A 59 -3.802 -4.269 7.488 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.658 -6.434 7.087 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.561 -5.325 8.440 1.00 0.43 H new ATOM 846 N GLY A 60 -7.905 -4.791 7.460 1.00 0.35 N ATOM 847 CA GLY A 60 -9.133 -4.233 6.944 1.00 0.36 C ATOM 848 C GLY A 60 -9.613 -3.077 7.778 1.00 0.33 C ATOM 849 O GLY A 60 -9.443 -3.079 8.998 1.00 0.40 O ATOM 0 H GLY A 60 -8.003 -5.306 8.335 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.979 -3.901 5.917 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.901 -5.006 6.917 1.00 0.36 H new ATOM 853 N ASP A 61 -10.215 -2.091 7.118 1.00 0.28 N ATOM 854 CA ASP A 61 -10.623 -0.851 7.780 1.00 0.31 C ATOM 855 C ASP A 61 -9.408 -0.168 8.422 1.00 0.29 C ATOM 856 O ASP A 61 -9.529 0.589 9.384 1.00 0.43 O ATOM 857 CB ASP A 61 -11.710 -1.138 8.822 1.00 0.41 C ATOM 858 CG ASP A 61 -12.393 0.115 9.336 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.266 0.416 10.541 1.00 0.96 O ATOM 860 OD2 ASP A 61 -13.026 0.827 8.531 1.00 1.26 O ATOM 0 H ASP A 61 -10.432 -2.125 6.122 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.039 -0.172 7.036 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.459 -1.798 8.384 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.266 -1.673 9.662 1.00 0.41 H new ATOM 865 N SER A 62 -8.229 -0.450 7.880 1.00 0.22 N ATOM 866 CA SER A 62 -6.994 0.124 8.393 1.00 0.26 C ATOM 867 C SER A 62 -6.506 1.254 7.497 1.00 0.22 C ATOM 868 O SER A 62 -6.832 1.307 6.311 1.00 0.23 O ATOM 869 CB SER A 62 -5.909 -0.940 8.483 1.00 0.32 C ATOM 870 OG SER A 62 -6.413 -2.143 9.041 1.00 1.19 O ATOM 0 H SER A 62 -8.104 -1.075 7.083 1.00 0.22 H new ATOM 0 HA SER A 62 -7.202 0.520 9.387 1.00 0.26 H new ATOM 0 HB2 SER A 62 -5.507 -1.138 7.489 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.084 -0.571 9.093 1.00 0.32 H new ATOM 0 HG SER A 62 -5.695 -2.809 9.085 1.00 1.19 H new ATOM 876 N ILE A 63 -5.715 2.142 8.076 1.00 0.20 N ATOM 877 CA ILE A 63 -5.143 3.268 7.350 1.00 0.19 C ATOM 878 C ILE A 63 -3.706 3.494 7.807 1.00 0.24 C ATOM 879 O ILE A 63 -3.457 3.785 8.979 1.00 0.38 O ATOM 880 CB ILE A 63 -5.964 4.561 7.563 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.397 4.372 7.063 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.306 5.735 6.851 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.319 5.526 7.387 1.00 0.25 C ATOM 0 H ILE A 63 -5.451 2.105 9.060 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.164 3.028 6.287 1.00 0.19 H new ATOM 0 HB ILE A 63 -5.994 4.777 8.631 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.378 4.228 5.983 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.806 3.460 7.499 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.898 6.636 7.012 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.302 5.885 7.248 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.247 5.526 5.783 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.316 5.315 6.999 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.371 5.658 8.468 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.936 6.438 6.928 1.00 0.25 H new ATOM 895 N VAL A 64 -2.761 3.343 6.891 1.00 0.15 N ATOM 896 CA VAL A 64 -1.348 3.473 7.224 1.00 0.18 C ATOM 897 C VAL A 64 -0.579 4.041 6.035 1.00 0.15 C ATOM 898 O VAL A 64 -0.898 3.744 4.884 1.00 0.13 O ATOM 899 CB VAL A 64 -0.750 2.110 7.653 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.785 1.103 6.508 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.666 2.275 8.186 1.00 1.00 C ATOM 0 H VAL A 64 -2.946 3.130 5.911 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.257 4.160 8.065 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.371 1.719 8.459 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.358 0.157 6.842 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -1.817 0.945 6.194 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.205 1.486 5.668 1.00 0.98 H new ATOM 0 HG21 VAL A 64 1.060 1.302 8.479 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.299 2.704 7.409 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.654 2.938 9.051 1.00 1.00 H new ATOM 911 N GLU A 65 0.420 4.870 6.304 1.00 0.18 N ATOM 912 CA GLU A 65 1.152 5.523 5.234 1.00 0.16 C ATOM 913 C GLU A 65 2.514 4.871 5.024 1.00 0.13 C ATOM 914 O GLU A 65 3.196 4.480 5.975 1.00 0.15 O ATOM 915 CB GLU A 65 1.271 7.032 5.500 1.00 0.22 C ATOM 916 CG GLU A 65 2.645 7.482 5.947 1.00 0.33 C ATOM 917 CD GLU A 65 2.671 8.924 6.407 1.00 0.38 C ATOM 918 OE1 GLU A 65 2.617 9.166 7.631 1.00 0.67 O ATOM 919 OE2 GLU A 65 2.738 9.828 5.547 1.00 0.45 O ATOM 0 H GLU A 65 0.738 5.103 7.245 1.00 0.18 H new ATOM 0 HA GLU A 65 0.592 5.398 4.307 1.00 0.16 H new ATOM 0 HB2 GLU A 65 1.003 7.571 4.591 1.00 0.22 H new ATOM 0 HB3 GLU A 65 0.544 7.313 6.262 1.00 0.22 H new ATOM 0 HG2 GLU A 65 2.986 6.840 6.760 1.00 0.33 H new ATOM 0 HG3 GLU A 65 3.349 7.355 5.124 1.00 0.33 H new ATOM 926 N MET A 66 2.868 4.728 3.755 1.00 0.12 N ATOM 927 CA MET A 66 4.125 4.113 3.345 1.00 0.14 C ATOM 928 C MET A 66 5.324 4.925 3.807 1.00 0.13 C ATOM 929 O MET A 66 5.804 5.805 3.097 1.00 0.17 O ATOM 930 CB MET A 66 4.156 3.961 1.823 1.00 0.19 C ATOM 931 CG MET A 66 3.228 2.879 1.313 1.00 0.30 C ATOM 932 SD MET A 66 3.832 1.229 1.697 1.00 0.88 S ATOM 933 CE MET A 66 2.428 0.507 2.539 1.00 0.31 C ATOM 0 H MET A 66 2.288 5.037 2.975 1.00 0.12 H new ATOM 0 HA MET A 66 4.186 3.131 3.815 1.00 0.14 H new ATOM 0 HB2 MET A 66 3.883 4.911 1.364 1.00 0.19 H new ATOM 0 HB3 MET A 66 5.175 3.736 1.507 1.00 0.19 H new ATOM 0 HG2 MET A 66 2.240 3.014 1.752 1.00 0.30 H new ATOM 0 HG3 MET A 66 3.113 2.980 0.234 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.625 -0.546 2.738 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.261 1.029 3.481 1.00 0.31 H new ATOM 0 HE3 MET A 66 1.541 0.598 1.912 1.00 0.31 H new ATOM 943 N THR A 67 5.797 4.616 4.998 1.00 0.13 N ATOM 944 CA THR A 67 6.958 5.267 5.558 1.00 0.14 C ATOM 945 C THR A 67 8.097 4.270 5.705 1.00 0.15 C ATOM 946 O THR A 67 7.987 3.136 5.241 1.00 0.16 O ATOM 947 CB THR A 67 6.623 5.891 6.923 1.00 0.19 C ATOM 948 OG1 THR A 67 5.744 5.017 7.648 1.00 0.29 O ATOM 949 CG2 THR A 67 5.972 7.252 6.744 1.00 0.29 C ATOM 0 H THR A 67 5.385 3.906 5.603 1.00 0.13 H new ATOM 0 HA THR A 67 7.268 6.063 4.881 1.00 0.14 H new ATOM 0 HB THR A 67 7.547 6.024 7.485 1.00 0.19 H new ATOM 0 HG1 THR A 67 5.532 5.415 8.518 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.743 7.677 7.721 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.654 7.914 6.211 1.00 0.29 H new ATOM 0 HG23 THR A 67 5.051 7.142 6.171 1.00 0.29 H new ATOM 957 N ASP A 68 9.176 4.674 6.350 1.00 0.18 N ATOM 958 CA ASP A 68 10.331 3.794 6.517 1.00 0.23 C ATOM 959 C ASP A 68 10.023 2.685 7.523 1.00 0.25 C ATOM 960 O ASP A 68 10.624 1.614 7.481 1.00 0.34 O ATOM 961 CB ASP A 68 11.568 4.585 6.950 1.00 0.32 C ATOM 962 CG ASP A 68 11.437 5.172 8.339 1.00 1.10 C ATOM 963 OD1 ASP A 68 10.693 6.157 8.502 1.00 2.13 O ATOM 964 OD2 ASP A 68 12.079 4.643 9.273 1.00 0.96 O ATOM 0 H ASP A 68 9.282 5.599 6.767 1.00 0.18 H new ATOM 0 HA ASP A 68 10.545 3.335 5.552 1.00 0.23 H new ATOM 0 HB2 ASP A 68 12.440 3.932 6.918 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.746 5.390 6.237 1.00 0.32 H new ATOM 969 N GLU A 69 9.070 2.946 8.414 1.00 0.29 N ATOM 970 CA GLU A 69 8.612 1.938 9.364 1.00 0.39 C ATOM 971 C GLU A 69 7.830 0.850 8.641 1.00 0.35 C ATOM 972 O GLU A 69 7.719 -0.281 9.111 1.00 0.49 O ATOM 973 CB GLU A 69 7.749 2.586 10.446 1.00 0.49 C ATOM 974 CG GLU A 69 8.530 3.482 11.393 1.00 0.96 C ATOM 975 CD GLU A 69 9.525 2.707 12.233 1.00 1.71 C ATOM 976 OE1 GLU A 69 10.727 2.717 11.906 1.00 2.51 O ATOM 977 OE2 GLU A 69 9.108 2.080 13.225 1.00 1.93 O ATOM 0 H GLU A 69 8.600 3.848 8.497 1.00 0.29 H new ATOM 0 HA GLU A 69 9.481 1.483 9.839 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.964 3.173 9.969 1.00 0.49 H new ATOM 0 HB3 GLU A 69 7.257 1.803 11.023 1.00 0.49 H new ATOM 0 HG2 GLU A 69 9.059 4.242 10.817 1.00 0.96 H new ATOM 0 HG3 GLU A 69 7.835 4.006 12.049 1.00 0.96 H new ATOM 984 N ILE A 70 7.299 1.213 7.492 1.00 0.21 N ATOM 985 CA ILE A 70 6.599 0.288 6.627 1.00 0.18 C ATOM 986 C ILE A 70 7.589 -0.383 5.683 1.00 0.18 C ATOM 987 O ILE A 70 7.716 -1.607 5.638 1.00 0.24 O ATOM 988 CB ILE A 70 5.522 1.031 5.814 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.278 1.276 6.665 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.171 0.258 4.565 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.232 0.184 6.568 1.00 0.23 C ATOM 0 H ILE A 70 7.342 2.166 7.130 1.00 0.21 H new ATOM 0 HA ILE A 70 6.114 -0.472 7.240 1.00 0.18 H new ATOM 0 HB ILE A 70 5.926 1.998 5.515 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.580 1.382 7.707 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.828 2.222 6.365 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.409 0.799 4.004 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.061 0.141 3.947 1.00 0.25 H new ATOM 0 HG23 ILE A 70 4.789 -0.725 4.841 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.382 0.437 7.203 1.00 0.23 H new ATOM 0 HD12 ILE A 70 2.898 0.091 5.535 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.662 -0.762 6.897 1.00 0.23 H new ATOM 1003 N TYR A 71 8.298 0.452 4.949 1.00 0.16 N ATOM 1004 CA TYR A 71 9.272 0.004 3.980 1.00 0.17 C ATOM 1005 C TYR A 71 10.672 0.116 4.567 1.00 0.27 C ATOM 1006 O TYR A 71 11.400 1.075 4.305 1.00 0.31 O ATOM 1007 CB TYR A 71 9.150 0.837 2.699 1.00 0.15 C ATOM 1008 CG TYR A 71 10.066 0.407 1.579 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.698 -0.828 1.586 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.293 1.249 0.513 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.536 -1.200 0.558 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.125 0.884 -0.523 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.748 -0.341 -0.495 1.00 0.15 C ATOM 1014 OH TYR A 71 12.589 -0.701 -1.519 1.00 0.21 O ATOM 0 H TYR A 71 8.212 1.467 5.011 1.00 0.16 H new ATOM 0 HA TYR A 71 9.085 -1.041 3.732 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.120 0.788 2.347 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.356 1.880 2.939 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.531 -1.507 2.409 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.809 2.214 0.489 1.00 0.13 H new ATOM 0 HE1 TYR A 71 12.025 -2.163 0.579 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.287 1.557 -1.352 1.00 0.14 H new ATOM 0 HH TYR A 71 13.229 0.022 -1.686 1.00 0.21 H new