USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 479 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 60 HIS HE2 : A 60 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0763 USER MOD Single : A 21 GLN : amide:sc= -1.02 K(o=-1,f=-1.7) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.802 K(o=-0.8,f=-0.13) USER MOD Single : A 34 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00266) USER MOD Single : A 35 HIS : no HD1:sc= -1.03 X(o=-1,f=-1.1) USER MOD Single : A 37 MET CE :methyl 148:sc= -0.542 (180deg=-1.95!) USER MOD Single : A 43 ASN : amide:sc= -1.79 K(o=-1.8,f=-0.39) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0223 USER MOD Single : A 56 SER OG : rot -87:sc= 0.388 USER MOD Single : A 59 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.41) USER MOD Single : A 62 ASN : amide:sc= -2.76! K(o=-2.8!,f=-3.7) USER MOD Single : A 64 GLN : amide:sc= -0.305 X(o=-0.3,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -12.951 -11.950 -2.743 1.00 0.00 N ATOM 2 CA ASP A 2 -13.206 -10.514 -2.456 1.00 0.00 C ATOM 3 C ASP A 2 -12.194 -9.963 -1.457 1.00 0.00 C ATOM 4 O ASP A 2 -12.204 -10.332 -0.282 1.00 0.00 O ATOM 5 CB ASP A 2 -14.626 -10.373 -1.901 1.00 0.00 C ATOM 6 CG ASP A 2 -14.813 -11.111 -0.590 1.00 0.00 C ATOM 7 OD1 ASP A 2 -14.134 -12.140 -0.386 1.00 0.00 O ATOM 8 OD2 ASP A 2 -15.637 -10.660 0.233 1.00 0.00 O ATOM 0 HA ASP A 2 -13.103 -9.941 -3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.852 -9.317 -1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -15.338 -10.753 -2.633 1.00 0.00 H new ATOM 15 N LEU A 3 -11.322 -9.076 -1.928 1.00 0.00 N ATOM 16 CA LEU A 3 -10.310 -8.476 -1.069 1.00 0.00 C ATOM 17 C LEU A 3 -10.867 -7.256 -0.345 1.00 0.00 C ATOM 18 O LEU A 3 -11.588 -6.447 -0.921 1.00 0.00 O ATOM 19 CB LEU A 3 -9.069 -8.107 -1.875 1.00 0.00 C ATOM 20 CG LEU A 3 -7.831 -8.943 -1.553 1.00 0.00 C ATOM 21 CD1 LEU A 3 -7.259 -8.553 -0.200 1.00 0.00 C ATOM 22 CD2 LEU A 3 -8.168 -10.429 -1.579 1.00 0.00 C ATOM 0 H LEU A 3 -11.297 -8.759 -2.897 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.022 -9.212 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.296 -8.212 -2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.837 -7.056 -1.701 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.077 -8.746 -2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.378 -9.159 0.011 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.980 -7.499 -0.213 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.008 -8.720 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.275 -11.009 -1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.940 -10.640 -0.839 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.531 -10.702 -2.570 1.00 0.00 H new ATOM 34 N LYS A 4 -10.541 -7.158 0.932 1.00 0.00 N ATOM 35 CA LYS A 4 -11.015 -6.062 1.777 1.00 0.00 C ATOM 36 C LYS A 4 -9.892 -5.111 2.187 1.00 0.00 C ATOM 37 O LYS A 4 -9.016 -5.484 2.967 1.00 0.00 O ATOM 38 CB LYS A 4 -11.702 -6.622 3.024 1.00 0.00 C ATOM 39 CG LYS A 4 -13.098 -6.064 3.252 1.00 0.00 C ATOM 40 CD LYS A 4 -13.089 -4.544 3.320 1.00 0.00 C ATOM 41 CE LYS A 4 -13.426 -4.046 4.717 1.00 0.00 C ATOM 42 NZ LYS A 4 -14.090 -2.714 4.686 1.00 0.00 N ATOM 0 H LYS A 4 -9.944 -7.829 1.416 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.728 -5.486 1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.763 -7.707 2.939 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.086 -6.405 3.897 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -13.756 -6.389 2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.505 -6.468 4.179 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.107 -4.172 3.027 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.808 -4.143 2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -14.079 -4.766 5.211 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.514 -3.983 5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.303 -2.410 5.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.457 -2.021 4.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.974 -2.779 4.142 1.00 0.00 H new ATOM 56 N CYS A 5 -9.930 -3.876 1.692 1.00 0.00 N ATOM 57 CA CYS A 5 -8.915 -2.893 2.061 1.00 0.00 C ATOM 58 C CYS A 5 -8.937 -2.678 3.572 1.00 0.00 C ATOM 59 O CYS A 5 -9.987 -2.396 4.151 1.00 0.00 O ATOM 60 CB CYS A 5 -9.153 -1.566 1.333 1.00 0.00 C ATOM 61 SG CYS A 5 -7.684 -0.515 1.217 1.00 0.00 S ATOM 0 H CYS A 5 -10.641 -3.536 1.044 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.936 -3.271 1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.517 -1.776 0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.940 -1.017 1.849 1.00 0.00 H new ATOM 66 N LYS A 6 -7.783 -2.839 4.212 1.00 0.00 N ATOM 67 CA LYS A 6 -7.689 -2.690 5.662 1.00 0.00 C ATOM 68 C LYS A 6 -7.541 -1.230 6.091 1.00 0.00 C ATOM 69 O LYS A 6 -7.266 -0.951 7.258 1.00 0.00 O ATOM 70 CB LYS A 6 -6.519 -3.515 6.203 1.00 0.00 C ATOM 71 CG LYS A 6 -6.938 -4.561 7.220 1.00 0.00 C ATOM 72 CD LYS A 6 -6.879 -4.015 8.638 1.00 0.00 C ATOM 73 CE LYS A 6 -6.687 -5.127 9.657 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.306 -5.137 10.215 1.00 0.00 N ATOM 0 H LYS A 6 -6.903 -3.072 3.753 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.624 -3.058 6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.017 -4.009 5.371 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.792 -2.844 6.661 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.951 -4.898 7.001 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.288 -5.432 7.137 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.060 -3.300 8.720 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.799 -3.473 8.859 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.405 -5.004 10.468 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.896 -6.089 9.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.216 -5.909 10.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.622 -5.280 9.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.115 -4.229 10.685 1.00 0.00 H new ATOM 88 N TRP A 7 -7.731 -0.299 5.161 1.00 0.00 N ATOM 89 CA TRP A 7 -7.622 1.117 5.487 1.00 0.00 C ATOM 90 C TRP A 7 -8.915 1.615 6.126 1.00 0.00 C ATOM 91 O TRP A 7 -10.009 1.350 5.627 1.00 0.00 O ATOM 92 CB TRP A 7 -7.293 1.933 4.236 1.00 0.00 C ATOM 93 CG TRP A 7 -5.868 1.786 3.798 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.193 0.618 3.588 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.937 2.842 3.524 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.903 0.884 3.197 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.721 2.240 3.151 1.00 0.00 C ATOM 98 CE3 TRP A 7 -5.014 4.237 3.555 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.593 2.984 2.814 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.893 4.975 3.221 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.697 4.347 2.854 1.00 0.00 C ATOM 0 H TRP A 7 -7.959 -0.497 4.187 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.810 1.245 6.202 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.951 1.623 3.424 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.501 2.985 4.430 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.612 -0.370 3.711 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.195 0.184 2.976 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.933 4.730 3.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.669 2.502 2.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.941 6.054 3.244 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.839 4.951 2.597 1.00 0.00 H new ATOM 112 N LYS A 8 -8.783 2.323 7.243 1.00 0.00 N ATOM 113 CA LYS A 8 -9.941 2.842 7.965 1.00 0.00 C ATOM 114 C LYS A 8 -10.616 3.979 7.204 1.00 0.00 C ATOM 115 O LYS A 8 -11.843 4.075 7.177 1.00 0.00 O ATOM 116 CB LYS A 8 -9.521 3.327 9.354 1.00 0.00 C ATOM 117 CG LYS A 8 -10.665 3.379 10.353 1.00 0.00 C ATOM 118 CD LYS A 8 -10.351 4.311 11.512 1.00 0.00 C ATOM 119 CE LYS A 8 -10.723 5.749 11.186 1.00 0.00 C ATOM 120 NZ LYS A 8 -9.781 6.721 11.807 1.00 0.00 N ATOM 0 H LYS A 8 -7.885 2.551 7.669 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.660 2.029 8.063 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.743 2.668 9.740 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.082 4.321 9.265 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.573 3.714 9.851 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.863 2.377 10.734 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.894 3.986 12.399 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.289 4.254 11.749 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.726 5.887 10.105 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.735 5.950 11.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.069 7.689 11.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.796 6.607 12.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.819 6.546 11.454 1.00 0.00 H new ATOM 134 N GLU A 9 -9.813 4.846 6.598 1.00 0.00 N ATOM 135 CA GLU A 9 -10.342 5.981 5.850 1.00 0.00 C ATOM 136 C GLU A 9 -10.650 5.614 4.398 1.00 0.00 C ATOM 137 O GLU A 9 -10.886 6.493 3.570 1.00 0.00 O ATOM 138 CB GLU A 9 -9.352 7.146 5.889 1.00 0.00 C ATOM 139 CG GLU A 9 -9.952 8.470 5.446 1.00 0.00 C ATOM 140 CD GLU A 9 -10.228 9.404 6.608 1.00 0.00 C ATOM 141 OE1 GLU A 9 -9.634 10.503 6.640 1.00 0.00 O ATOM 142 OE2 GLU A 9 -11.039 9.038 7.485 1.00 0.00 O ATOM 0 H GLU A 9 -8.795 4.785 6.610 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.277 6.277 6.326 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.969 7.252 6.904 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.501 6.910 5.250 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.272 8.957 4.747 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.881 8.282 4.908 1.00 0.00 H new ATOM 149 N CYS A 10 -10.646 4.319 4.086 1.00 0.00 N ATOM 150 CA CYS A 10 -10.925 3.872 2.726 1.00 0.00 C ATOM 151 C CYS A 10 -12.285 3.176 2.633 1.00 0.00 C ATOM 152 O CYS A 10 -12.536 2.196 3.333 1.00 0.00 O ATOM 153 CB CYS A 10 -9.828 2.919 2.255 1.00 0.00 C ATOM 154 SG CYS A 10 -10.014 2.372 0.544 1.00 0.00 S ATOM 0 H CYS A 10 -10.455 3.569 4.750 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.949 4.752 2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.862 3.411 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.817 2.045 2.906 1.00 0.00 H new ATOM 159 N PRO A 11 -13.187 3.677 1.765 1.00 0.00 N ATOM 160 CA PRO A 11 -14.516 3.116 1.579 1.00 0.00 C ATOM 161 C PRO A 11 -14.612 2.218 0.345 1.00 0.00 C ATOM 162 O PRO A 11 -15.705 1.956 -0.155 1.00 0.00 O ATOM 163 CB PRO A 11 -15.340 4.379 1.370 1.00 0.00 C ATOM 164 CG PRO A 11 -14.427 5.304 0.620 1.00 0.00 C ATOM 165 CD PRO A 11 -13.005 4.851 0.898 1.00 0.00 C ATOM 0 HA PRO A 11 -14.830 2.480 2.406 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.248 4.171 0.803 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.650 4.812 2.321 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.639 5.272 -0.449 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.573 6.335 0.943 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.478 4.595 -0.021 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.424 5.630 1.392 1.00 0.00 H new ATOM 173 N GLU A 12 -13.465 1.762 -0.151 1.00 0.00 N ATOM 174 CA GLU A 12 -13.432 0.910 -1.337 1.00 0.00 C ATOM 175 C GLU A 12 -12.935 -0.493 -1.006 1.00 0.00 C ATOM 176 O GLU A 12 -12.044 -0.670 -0.175 1.00 0.00 O ATOM 177 CB GLU A 12 -12.540 1.536 -2.412 1.00 0.00 C ATOM 178 CG GLU A 12 -13.193 2.697 -3.143 1.00 0.00 C ATOM 179 CD GLU A 12 -12.687 4.045 -2.666 1.00 0.00 C ATOM 180 OE1 GLU A 12 -11.453 4.225 -2.597 1.00 0.00 O ATOM 181 OE2 GLU A 12 -13.524 4.920 -2.361 1.00 0.00 O ATOM 0 H GLU A 12 -12.549 1.967 0.248 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.452 0.827 -1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.616 1.882 -1.949 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.266 0.769 -3.137 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.005 2.600 -4.212 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.273 2.648 -3.003 1.00 0.00 H new ATOM 188 N SER A 13 -13.518 -1.488 -1.669 1.00 0.00 N ATOM 189 CA SER A 13 -13.141 -2.879 -1.458 1.00 0.00 C ATOM 190 C SER A 13 -12.522 -3.473 -2.721 1.00 0.00 C ATOM 191 O SER A 13 -12.668 -2.927 -3.815 1.00 0.00 O ATOM 192 CB SER A 13 -14.361 -3.702 -1.039 1.00 0.00 C ATOM 193 OG SER A 13 -13.974 -4.857 -0.316 1.00 0.00 O ATOM 0 H SER A 13 -14.257 -1.354 -2.360 1.00 0.00 H new ATOM 0 HA SER A 13 -12.398 -2.911 -0.661 1.00 0.00 H new ATOM 0 HB2 SER A 13 -15.023 -3.090 -0.426 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.927 -3.995 -1.923 1.00 0.00 H new ATOM 0 HG SER A 13 -14.772 -5.365 -0.059 1.00 0.00 H new ATOM 199 N ALA A 14 -11.831 -4.594 -2.556 1.00 0.00 N ATOM 200 CA ALA A 14 -11.182 -5.278 -3.668 1.00 0.00 C ATOM 201 C ALA A 14 -11.847 -6.626 -3.941 1.00 0.00 C ATOM 202 O ALA A 14 -12.507 -7.188 -3.069 1.00 0.00 O ATOM 203 CB ALA A 14 -9.699 -5.457 -3.382 1.00 0.00 C ATOM 0 H ALA A 14 -11.705 -5.053 -1.654 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.292 -4.664 -4.562 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.226 -5.969 -4.220 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.235 -4.481 -3.244 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.572 -6.050 -2.476 1.00 0.00 H new ATOM 209 N SER A 15 -11.688 -7.131 -5.162 1.00 0.00 N ATOM 210 CA SER A 15 -12.290 -8.405 -5.546 1.00 0.00 C ATOM 211 C SER A 15 -11.348 -9.584 -5.292 1.00 0.00 C ATOM 212 O SER A 15 -11.795 -10.682 -4.961 1.00 0.00 O ATOM 213 CB SER A 15 -12.691 -8.373 -7.022 1.00 0.00 C ATOM 214 OG SER A 15 -13.508 -9.483 -7.353 1.00 0.00 O ATOM 0 H SER A 15 -11.149 -6.679 -5.901 1.00 0.00 H new ATOM 0 HA SER A 15 -13.175 -8.547 -4.926 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.225 -7.447 -7.237 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.797 -8.377 -7.645 1.00 0.00 H new ATOM 0 HG SER A 15 -13.752 -9.438 -8.301 1.00 0.00 H new ATOM 220 N SER A 16 -10.047 -9.362 -5.460 1.00 0.00 N ATOM 221 CA SER A 16 -9.061 -10.423 -5.257 1.00 0.00 C ATOM 222 C SER A 16 -7.799 -9.893 -4.579 1.00 0.00 C ATOM 223 O SER A 16 -7.620 -8.684 -4.435 1.00 0.00 O ATOM 224 CB SER A 16 -8.699 -11.070 -6.595 1.00 0.00 C ATOM 225 OG SER A 16 -7.942 -12.252 -6.403 1.00 0.00 O ATOM 0 H SER A 16 -9.651 -8.463 -5.735 1.00 0.00 H new ATOM 0 HA SER A 16 -9.508 -11.170 -4.602 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.609 -11.303 -7.147 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.130 -10.365 -7.201 1.00 0.00 H new ATOM 0 HG SER A 16 -7.725 -12.647 -7.273 1.00 0.00 H new ATOM 231 N LEU A 17 -6.923 -10.813 -4.170 1.00 0.00 N ATOM 232 CA LEU A 17 -5.669 -10.450 -3.510 1.00 0.00 C ATOM 233 C LEU A 17 -4.924 -9.393 -4.315 1.00 0.00 C ATOM 234 O LEU A 17 -4.357 -8.454 -3.756 1.00 0.00 O ATOM 235 CB LEU A 17 -4.785 -11.687 -3.335 1.00 0.00 C ATOM 236 CG LEU A 17 -3.404 -11.417 -2.734 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.535 -10.796 -1.352 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.592 -12.702 -2.669 1.00 0.00 C ATOM 0 H LEU A 17 -7.060 -11.817 -4.285 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.907 -10.039 -2.529 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.308 -12.401 -2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.655 -12.162 -4.307 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.880 -10.711 -3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.543 -10.611 -0.941 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.078 -9.854 -1.426 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.078 -11.477 -0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.613 -12.492 -2.239 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.113 -13.430 -2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.468 -13.105 -3.674 1.00 0.00 H new ATOM 250 N PHE A 18 -4.938 -9.553 -5.630 1.00 0.00 N ATOM 251 CA PHE A 18 -4.275 -8.616 -6.520 1.00 0.00 C ATOM 252 C PHE A 18 -5.011 -7.279 -6.552 1.00 0.00 C ATOM 253 O PHE A 18 -4.390 -6.224 -6.677 1.00 0.00 O ATOM 254 CB PHE A 18 -4.182 -9.199 -7.932 1.00 0.00 C ATOM 255 CG PHE A 18 -2.771 -9.424 -8.396 1.00 0.00 C ATOM 256 CD1 PHE A 18 -2.274 -10.709 -8.547 1.00 0.00 C ATOM 257 CD2 PHE A 18 -1.942 -8.351 -8.680 1.00 0.00 C ATOM 258 CE1 PHE A 18 -0.976 -10.919 -8.973 1.00 0.00 C ATOM 259 CE2 PHE A 18 -0.643 -8.555 -9.106 1.00 0.00 C ATOM 260 CZ PHE A 18 -0.160 -9.840 -9.253 1.00 0.00 C ATOM 0 H PHE A 18 -5.404 -10.327 -6.104 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.268 -8.444 -6.140 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.721 -10.146 -7.962 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.682 -8.526 -8.628 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.908 -11.556 -8.329 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.315 -7.344 -8.567 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.600 -11.925 -9.087 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.007 -7.710 -9.324 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.854 -10.001 -9.586 1.00 0.00 H new ATOM 270 N ASP A 19 -6.339 -7.329 -6.459 1.00 0.00 N ATOM 271 CA ASP A 19 -7.143 -6.114 -6.502 1.00 0.00 C ATOM 272 C ASP A 19 -6.833 -5.184 -5.331 1.00 0.00 C ATOM 273 O ASP A 19 -6.666 -3.981 -5.530 1.00 0.00 O ATOM 274 CB ASP A 19 -8.632 -6.457 -6.516 1.00 0.00 C ATOM 275 CG ASP A 19 -9.478 -5.332 -7.079 1.00 0.00 C ATOM 276 OD1 ASP A 19 -9.755 -4.368 -6.333 1.00 0.00 O ATOM 277 OD2 ASP A 19 -9.862 -5.412 -8.264 1.00 0.00 O ATOM 0 H ASP A 19 -6.875 -8.191 -6.354 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.886 -5.589 -7.422 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.789 -7.358 -7.109 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.960 -6.682 -5.501 1.00 0.00 H new ATOM 282 N LEU A 20 -6.738 -5.723 -4.111 1.00 0.00 N ATOM 283 CA LEU A 20 -6.431 -4.885 -2.961 1.00 0.00 C ATOM 284 C LEU A 20 -5.045 -4.265 -3.108 1.00 0.00 C ATOM 285 O LEU A 20 -4.841 -3.095 -2.786 1.00 0.00 O ATOM 286 CB LEU A 20 -6.504 -5.684 -1.656 1.00 0.00 C ATOM 287 CG LEU A 20 -7.318 -5.030 -0.528 1.00 0.00 C ATOM 288 CD1 LEU A 20 -6.990 -5.679 0.810 1.00 0.00 C ATOM 289 CD2 LEU A 20 -7.064 -3.526 -0.463 1.00 0.00 C ATOM 0 H LEU A 20 -6.867 -6.713 -3.902 1.00 0.00 H new ATOM 0 HA LEU A 20 -7.177 -4.092 -2.921 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.934 -6.662 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.489 -5.855 -1.297 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.375 -5.185 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.575 -5.204 1.598 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.232 -6.741 0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.928 -5.557 1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.654 -3.092 0.344 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.005 -3.343 -0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.351 -3.067 -1.409 1.00 0.00 H new ATOM 301 N GLN A 21 -4.091 -5.059 -3.589 1.00 0.00 N ATOM 302 CA GLN A 21 -2.727 -4.579 -3.765 1.00 0.00 C ATOM 303 C GLN A 21 -2.653 -3.500 -4.836 1.00 0.00 C ATOM 304 O GLN A 21 -2.092 -2.431 -4.606 1.00 0.00 O ATOM 305 CB GLN A 21 -1.807 -5.736 -4.152 1.00 0.00 C ATOM 306 CG GLN A 21 -0.401 -5.613 -3.591 1.00 0.00 C ATOM 307 CD GLN A 21 0.621 -6.370 -4.416 1.00 0.00 C ATOM 308 OE1 GLN A 21 0.571 -6.363 -5.646 1.00 0.00 O ATOM 309 NE2 GLN A 21 1.553 -7.029 -3.741 1.00 0.00 N ATOM 0 H GLN A 21 -4.238 -6.031 -3.862 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.403 -4.150 -2.817 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.247 -6.670 -3.804 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.751 -5.796 -5.239 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.121 -4.560 -3.548 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.387 -5.988 -2.568 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.556 -7.007 -2.721 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.267 -7.558 -4.242 1.00 0.00 H new ATOM 318 N ARG A 22 -3.230 -3.779 -6.003 1.00 0.00 N ATOM 319 CA ARG A 22 -3.221 -2.822 -7.104 1.00 0.00 C ATOM 320 C ARG A 22 -3.915 -1.533 -6.695 1.00 0.00 C ATOM 321 O ARG A 22 -3.401 -0.438 -6.918 1.00 0.00 O ATOM 322 CB ARG A 22 -3.900 -3.421 -8.338 1.00 0.00 C ATOM 323 CG ARG A 22 -2.918 -3.899 -9.394 1.00 0.00 C ATOM 324 CD ARG A 22 -3.439 -3.638 -10.798 1.00 0.00 C ATOM 325 NE ARG A 22 -2.363 -3.302 -11.728 1.00 0.00 N ATOM 326 CZ ARG A 22 -1.537 -4.199 -12.262 1.00 0.00 C ATOM 327 NH1 ARG A 22 -1.660 -5.487 -11.960 1.00 0.00 N ATOM 328 NH2 ARG A 22 -0.587 -3.809 -13.099 1.00 0.00 N ATOM 0 H ARG A 22 -3.707 -4.657 -6.209 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.185 -2.594 -7.353 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.526 -4.258 -8.029 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.561 -2.674 -8.778 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.962 -3.392 -9.259 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.734 -4.966 -9.265 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.967 -4.521 -11.159 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.162 -2.823 -10.771 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.237 -2.322 -11.983 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.390 -5.792 -11.316 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.025 -6.170 -12.372 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.488 -2.821 -13.334 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.046 -4.496 -13.508 1.00 0.00 H new ATOM 342 N HIS A 23 -5.076 -1.675 -6.076 1.00 0.00 N ATOM 343 CA HIS A 23 -5.837 -0.529 -5.611 1.00 0.00 C ATOM 344 C HIS A 23 -5.033 0.236 -4.564 1.00 0.00 C ATOM 345 O HIS A 23 -5.114 1.458 -4.471 1.00 0.00 O ATOM 346 CB HIS A 23 -7.187 -0.994 -5.041 1.00 0.00 C ATOM 347 CG HIS A 23 -7.714 -0.158 -3.916 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.756 0.734 -4.062 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.342 -0.089 -2.618 1.00 0.00 C ATOM 350 CE1 HIS A 23 -9.000 1.316 -2.902 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.156 0.833 -2.010 1.00 0.00 N ATOM 0 H HIS A 23 -5.512 -2.577 -5.884 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.033 0.141 -6.448 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.922 -1.001 -5.846 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.084 -2.022 -4.694 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.259 0.916 -4.930 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.551 -0.654 -2.147 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.760 2.060 -2.715 1.00 0.00 H new ATOM 359 N LEU A 24 -4.261 -0.500 -3.776 1.00 0.00 N ATOM 360 CA LEU A 24 -3.444 0.094 -2.728 1.00 0.00 C ATOM 361 C LEU A 24 -2.290 0.907 -3.301 1.00 0.00 C ATOM 362 O LEU A 24 -2.048 2.039 -2.882 1.00 0.00 O ATOM 363 CB LEU A 24 -2.904 -0.996 -1.801 1.00 0.00 C ATOM 364 CG LEU A 24 -3.617 -1.107 -0.454 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.798 -2.566 -0.064 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.847 -0.352 0.622 1.00 0.00 C ATOM 0 H LEU A 24 -4.184 -1.515 -3.844 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.080 0.774 -2.161 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.975 -1.956 -2.313 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.846 -0.808 -1.621 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.604 -0.655 -0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.307 -2.625 0.898 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.394 -3.074 -0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.822 -3.046 0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.370 -0.442 1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.846 -0.773 0.716 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.774 0.700 0.346 1.00 0.00 H new ATOM 378 N LEU A 25 -1.563 0.316 -4.240 1.00 0.00 N ATOM 379 CA LEU A 25 -0.415 0.990 -4.838 1.00 0.00 C ATOM 380 C LEU A 25 -0.825 2.216 -5.654 1.00 0.00 C ATOM 381 O LEU A 25 -0.193 3.265 -5.561 1.00 0.00 O ATOM 382 CB LEU A 25 0.401 0.029 -5.722 1.00 0.00 C ATOM 383 CG LEU A 25 -0.367 -1.135 -6.364 1.00 0.00 C ATOM 384 CD1 LEU A 25 -0.268 -1.079 -7.879 1.00 0.00 C ATOM 385 CD2 LEU A 25 0.165 -2.468 -5.857 1.00 0.00 C ATOM 0 H LEU A 25 -1.744 -0.620 -4.602 1.00 0.00 H new ATOM 0 HA LEU A 25 0.208 1.327 -4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.866 0.610 -6.518 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.208 -0.387 -5.118 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.416 -1.043 -6.082 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.820 -1.914 -8.311 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.691 -0.140 -8.237 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.778 -1.143 -8.178 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.391 -3.282 -6.322 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.221 -2.558 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.046 -2.519 -4.775 1.00 0.00 H new ATOM 397 N LYS A 26 -1.864 2.081 -6.467 1.00 0.00 N ATOM 398 CA LYS A 26 -2.320 3.190 -7.305 1.00 0.00 C ATOM 399 C LYS A 26 -3.151 4.224 -6.545 1.00 0.00 C ATOM 400 O LYS A 26 -3.026 5.426 -6.779 1.00 0.00 O ATOM 401 CB LYS A 26 -3.146 2.656 -8.473 1.00 0.00 C ATOM 402 CG LYS A 26 -2.537 1.439 -9.146 1.00 0.00 C ATOM 403 CD LYS A 26 -2.571 1.561 -10.662 1.00 0.00 C ATOM 404 CE LYS A 26 -2.220 0.244 -11.336 1.00 0.00 C ATOM 405 NZ LYS A 26 -1.971 0.416 -12.794 1.00 0.00 N ATOM 0 H LYS A 26 -2.406 1.223 -6.566 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.420 3.692 -7.660 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.143 2.401 -8.114 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.266 3.447 -9.213 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.506 1.316 -8.813 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.079 0.544 -8.840 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.563 1.880 -10.980 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.870 2.332 -10.982 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.334 -0.181 -10.864 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.032 -0.468 -11.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.735 -0.504 -13.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.825 0.797 -13.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.179 1.075 -12.936 1.00 0.00 H new ATOM 419 N ASP A 27 -4.037 3.747 -5.681 1.00 0.00 N ATOM 420 CA ASP A 27 -4.939 4.626 -4.939 1.00 0.00 C ATOM 421 C ASP A 27 -4.325 5.233 -3.678 1.00 0.00 C ATOM 422 O ASP A 27 -4.540 6.411 -3.388 1.00 0.00 O ATOM 423 CB ASP A 27 -6.205 3.858 -4.566 1.00 0.00 C ATOM 424 CG ASP A 27 -7.396 4.771 -4.346 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.387 5.898 -4.885 1.00 0.00 O ATOM 426 OD2 ASP A 27 -8.336 4.358 -3.636 1.00 0.00 O ATOM 0 H ASP A 27 -4.153 2.755 -5.475 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.163 5.461 -5.603 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.439 3.145 -5.356 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.022 3.281 -3.660 1.00 0.00 H new ATOM 431 N HIS A 28 -3.611 4.429 -2.900 1.00 0.00 N ATOM 432 CA HIS A 28 -3.041 4.916 -1.643 1.00 0.00 C ATOM 433 C HIS A 28 -1.598 5.403 -1.780 1.00 0.00 C ATOM 434 O HIS A 28 -0.995 5.825 -0.793 1.00 0.00 O ATOM 435 CB HIS A 28 -3.135 3.830 -0.569 1.00 0.00 C ATOM 436 CG HIS A 28 -4.544 3.500 -0.183 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.303 4.293 0.653 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.336 2.456 -0.525 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.497 3.748 0.809 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.540 2.633 0.104 1.00 0.00 N ATOM 0 H HIS A 28 -3.413 3.451 -3.110 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.631 5.783 -1.348 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.644 2.927 -0.931 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.590 4.156 0.317 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.991 5.164 1.083 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.068 1.635 -1.174 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.300 4.147 1.411 1.00 0.00 H new ATOM 448 N VAL A 29 -1.047 5.366 -2.989 1.00 0.00 N ATOM 449 CA VAL A 29 0.322 5.830 -3.207 1.00 0.00 C ATOM 450 C VAL A 29 0.588 6.115 -4.673 1.00 0.00 C ATOM 451 O VAL A 29 1.116 5.276 -5.402 1.00 0.00 O ATOM 452 CB VAL A 29 1.363 4.822 -2.703 1.00 0.00 C ATOM 453 CG1 VAL A 29 1.490 4.910 -1.196 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.003 3.417 -3.146 1.00 0.00 C ATOM 0 H VAL A 29 -1.520 5.024 -3.826 1.00 0.00 H new ATOM 0 HA VAL A 29 0.419 6.752 -2.634 1.00 0.00 H new ATOM 0 HB VAL A 29 2.331 5.068 -3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.232 4.190 -0.851 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.803 5.916 -0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.527 4.688 -0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.753 2.716 -2.779 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.027 3.147 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.970 3.376 -4.235 1.00 0.00 H new ATOM 464 N SER A 30 0.221 7.310 -5.091 1.00 0.00 N ATOM 465 CA SER A 30 0.409 7.735 -6.464 1.00 0.00 C ATOM 466 C SER A 30 1.879 8.020 -6.760 1.00 0.00 C ATOM 467 O SER A 30 2.332 7.880 -7.896 1.00 0.00 O ATOM 468 CB SER A 30 -0.426 8.981 -6.710 1.00 0.00 C ATOM 469 OG SER A 30 -0.379 9.378 -8.069 1.00 0.00 O ATOM 0 H SER A 30 -0.214 8.011 -4.492 1.00 0.00 H new ATOM 0 HA SER A 30 0.090 6.933 -7.129 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.460 8.790 -6.421 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.064 9.793 -6.080 1.00 0.00 H new ATOM 0 HG SER A 30 -0.927 10.181 -8.194 1.00 0.00 H new ATOM 475 N GLN A 31 2.619 8.424 -5.731 1.00 0.00 N ATOM 476 CA GLN A 31 4.038 8.732 -5.882 1.00 0.00 C ATOM 477 C GLN A 31 4.238 9.907 -6.834 1.00 0.00 C ATOM 478 O GLN A 31 3.967 9.802 -8.030 1.00 0.00 O ATOM 479 CB GLN A 31 4.798 7.507 -6.396 1.00 0.00 C ATOM 480 CG GLN A 31 5.381 6.643 -5.290 1.00 0.00 C ATOM 481 CD GLN A 31 6.882 6.808 -5.149 1.00 0.00 C ATOM 482 OE1 GLN A 31 7.357 7.674 -4.414 1.00 0.00 O ATOM 483 NE2 GLN A 31 7.637 5.976 -5.857 1.00 0.00 N ATOM 0 H GLN A 31 2.260 8.546 -4.784 1.00 0.00 H new ATOM 0 HA GLN A 31 4.431 9.007 -4.903 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.125 6.901 -7.002 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.605 7.839 -7.050 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.901 6.897 -4.345 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.152 5.597 -5.493 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.200 5.273 -6.453 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.654 6.040 -5.804 1.00 0.00 H new ATOM 492 N ASP A 32 4.711 11.026 -6.295 1.00 0.00 N ATOM 493 CA ASP A 32 4.943 12.221 -7.099 1.00 0.00 C ATOM 494 C ASP A 32 6.249 12.112 -7.876 1.00 0.00 C ATOM 495 O ASP A 32 6.337 12.541 -9.026 1.00 0.00 O ATOM 496 CB ASP A 32 4.988 13.460 -6.204 1.00 0.00 C ATOM 497 CG ASP A 32 4.336 14.666 -6.850 1.00 0.00 C ATOM 498 OD1 ASP A 32 3.512 15.325 -6.181 1.00 0.00 O ATOM 499 OD2 ASP A 32 4.649 14.952 -8.025 1.00 0.00 O ATOM 0 H ASP A 32 4.941 11.130 -5.307 1.00 0.00 H new ATOM 0 HA ASP A 32 4.120 12.312 -7.808 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.487 13.242 -5.261 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.025 13.695 -5.967 1.00 0.00 H new ATOM 504 N PHE A 33 7.262 11.541 -7.236 1.00 0.00 N ATOM 505 CA PHE A 33 8.568 11.380 -7.862 1.00 0.00 C ATOM 506 C PHE A 33 9.353 10.256 -7.188 1.00 0.00 C ATOM 507 O PHE A 33 8.778 9.406 -6.508 1.00 0.00 O ATOM 508 CB PHE A 33 9.357 12.693 -7.786 1.00 0.00 C ATOM 509 CG PHE A 33 8.562 13.904 -8.185 1.00 0.00 C ATOM 510 CD1 PHE A 33 7.951 14.695 -7.224 1.00 0.00 C ATOM 511 CD2 PHE A 33 8.427 14.252 -9.519 1.00 0.00 C ATOM 512 CE1 PHE A 33 7.220 15.810 -7.588 1.00 0.00 C ATOM 513 CE2 PHE A 33 7.697 15.366 -9.888 1.00 0.00 C ATOM 514 CZ PHE A 33 7.093 16.146 -8.921 1.00 0.00 C ATOM 0 H PHE A 33 7.204 11.182 -6.283 1.00 0.00 H new ATOM 0 HA PHE A 33 8.418 11.117 -8.909 1.00 0.00 H new ATOM 0 HB2 PHE A 33 9.721 12.829 -6.768 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.233 12.617 -8.430 1.00 0.00 H new ATOM 0 HD1 PHE A 33 8.047 14.437 -6.180 1.00 0.00 H new ATOM 0 HD2 PHE A 33 8.897 13.646 -10.279 1.00 0.00 H new ATOM 0 HE1 PHE A 33 6.748 16.418 -6.830 1.00 0.00 H new ATOM 0 HE2 PHE A 33 7.599 15.627 -10.932 1.00 0.00 H new ATOM 0 HZ PHE A 33 6.522 17.017 -9.207 1.00 0.00 H new ATOM 524 N LYS A 34 10.668 10.259 -7.379 1.00 0.00 N ATOM 525 CA LYS A 34 11.531 9.242 -6.788 1.00 0.00 C ATOM 526 C LYS A 34 12.506 9.869 -5.798 1.00 0.00 C ATOM 527 O LYS A 34 13.239 10.798 -6.137 1.00 0.00 O ATOM 528 CB LYS A 34 12.302 8.498 -7.881 1.00 0.00 C ATOM 529 CG LYS A 34 11.435 8.076 -9.056 1.00 0.00 C ATOM 530 CD LYS A 34 12.265 7.440 -10.160 1.00 0.00 C ATOM 531 CE LYS A 34 11.524 6.290 -10.822 1.00 0.00 C ATOM 532 NZ LYS A 34 11.513 5.070 -9.968 1.00 0.00 N ATOM 0 H LYS A 34 11.160 10.955 -7.939 1.00 0.00 H new ATOM 0 HA LYS A 34 10.901 8.532 -6.252 1.00 0.00 H new ATOM 0 HB2 LYS A 34 13.107 9.136 -8.245 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.768 7.613 -7.447 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.678 7.370 -8.716 1.00 0.00 H new ATOM 0 HG3 LYS A 34 10.907 8.944 -9.450 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.514 8.192 -10.908 1.00 0.00 H new ATOM 0 HD3 LYS A 34 13.206 7.078 -9.746 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.499 6.593 -11.034 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.993 6.059 -11.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 11.028 4.299 -10.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.491 4.785 -9.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.013 5.273 -9.079 1.00 0.00 H new ATOM 546 N HIS A 35 12.508 9.357 -4.572 1.00 0.00 N ATOM 547 CA HIS A 35 13.391 9.870 -3.531 1.00 0.00 C ATOM 548 C HIS A 35 14.794 9.275 -3.659 1.00 0.00 C ATOM 549 O HIS A 35 14.955 8.055 -3.692 1.00 0.00 O ATOM 550 CB HIS A 35 12.816 9.556 -2.150 1.00 0.00 C ATOM 551 CG HIS A 35 11.563 10.315 -1.840 1.00 0.00 C ATOM 552 ND1 HIS A 35 11.516 11.691 -1.759 1.00 0.00 N ATOM 553 CD2 HIS A 35 10.302 9.883 -1.595 1.00 0.00 C ATOM 554 CE1 HIS A 35 10.283 12.072 -1.477 1.00 0.00 C ATOM 555 NE2 HIS A 35 9.528 10.995 -1.373 1.00 0.00 N ATOM 0 H HIS A 35 11.908 8.587 -4.275 1.00 0.00 H new ATOM 0 HA HIS A 35 13.464 10.951 -3.652 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.610 8.488 -2.085 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.566 9.783 -1.392 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.968 8.856 -1.578 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.950 13.092 -1.353 1.00 0.00 H new ATOM 0 HE2 HIS A 35 8.530 10.989 -1.162 1.00 0.00 H new ATOM 564 N PRO A 36 15.833 10.128 -3.735 1.00 0.00 N ATOM 565 CA PRO A 36 17.222 9.670 -3.861 1.00 0.00 C ATOM 566 C PRO A 36 17.647 8.771 -2.705 1.00 0.00 C ATOM 567 O PRO A 36 18.207 7.695 -2.916 1.00 0.00 O ATOM 568 CB PRO A 36 18.039 10.967 -3.851 1.00 0.00 C ATOM 569 CG PRO A 36 17.076 12.034 -4.239 1.00 0.00 C ATOM 570 CD PRO A 36 15.742 11.599 -3.706 1.00 0.00 C ATOM 0 HA PRO A 36 17.364 9.069 -4.759 1.00 0.00 H new ATOM 0 HB2 PRO A 36 18.463 11.158 -2.865 1.00 0.00 H new ATOM 0 HB3 PRO A 36 18.872 10.914 -4.552 1.00 0.00 H new ATOM 0 HG2 PRO A 36 17.369 12.996 -3.819 1.00 0.00 H new ATOM 0 HG3 PRO A 36 17.043 12.155 -5.322 1.00 0.00 H new ATOM 0 HD2 PRO A 36 15.570 11.972 -2.696 1.00 0.00 H new ATOM 0 HD3 PRO A 36 14.922 11.964 -4.325 1.00 0.00 H new ATOM 578 N MET A 37 17.382 9.219 -1.481 1.00 0.00 N ATOM 579 CA MET A 37 17.745 8.452 -0.294 1.00 0.00 C ATOM 580 C MET A 37 16.653 8.529 0.770 1.00 0.00 C ATOM 581 O MET A 37 16.931 8.423 1.964 1.00 0.00 O ATOM 582 CB MET A 37 19.071 8.959 0.279 1.00 0.00 C ATOM 583 CG MET A 37 20.275 8.142 -0.161 1.00 0.00 C ATOM 584 SD MET A 37 21.058 8.801 -1.646 1.00 0.00 S ATOM 585 CE MET A 37 21.409 10.479 -1.129 1.00 0.00 C ATOM 0 H MET A 37 16.919 10.106 -1.286 1.00 0.00 H new ATOM 0 HA MET A 37 17.858 7.409 -0.590 1.00 0.00 H new ATOM 0 HB2 MET A 37 19.216 9.996 -0.024 1.00 0.00 H new ATOM 0 HB3 MET A 37 19.014 8.950 1.367 1.00 0.00 H new ATOM 0 HG2 MET A 37 21.005 8.114 0.648 1.00 0.00 H new ATOM 0 HG3 MET A 37 19.964 7.114 -0.345 1.00 0.00 H new ATOM 0 HE1 MET A 37 22.319 10.827 -1.617 1.00 0.00 H new ATOM 0 HE2 MET A 37 20.577 11.127 -1.407 1.00 0.00 H new ATOM 0 HE3 MET A 37 21.545 10.506 -0.048 1.00 0.00 H new ATOM 595 N GLU A 38 15.411 8.711 0.332 1.00 0.00 N ATOM 596 CA GLU A 38 14.282 8.796 1.253 1.00 0.00 C ATOM 597 C GLU A 38 13.314 7.639 1.025 1.00 0.00 C ATOM 598 O GLU A 38 12.334 7.774 0.292 1.00 0.00 O ATOM 599 CB GLU A 38 13.547 10.131 1.093 1.00 0.00 C ATOM 600 CG GLU A 38 14.446 11.282 0.667 1.00 0.00 C ATOM 601 CD GLU A 38 13.901 12.633 1.087 1.00 0.00 C ATOM 602 OE1 GLU A 38 13.160 13.249 0.291 1.00 0.00 O ATOM 603 OE2 GLU A 38 14.213 13.076 2.212 1.00 0.00 O ATOM 0 H GLU A 38 15.161 8.802 -0.653 1.00 0.00 H new ATOM 0 HA GLU A 38 14.673 8.733 2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.753 10.011 0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.069 10.387 2.038 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.437 11.144 1.099 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.566 11.263 -0.416 1.00 0.00 H new ATOM 610 N PRO A 39 13.581 6.478 1.648 1.00 0.00 N ATOM 611 CA PRO A 39 12.734 5.290 1.506 1.00 0.00 C ATOM 612 C PRO A 39 11.282 5.556 1.869 1.00 0.00 C ATOM 613 O PRO A 39 10.976 6.465 2.641 1.00 0.00 O ATOM 614 CB PRO A 39 13.344 4.289 2.484 1.00 0.00 C ATOM 615 CG PRO A 39 14.757 4.727 2.644 1.00 0.00 C ATOM 616 CD PRO A 39 14.734 6.227 2.532 1.00 0.00 C ATOM 0 HA PRO A 39 12.711 4.941 0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.817 4.297 3.438 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.287 3.272 2.096 1.00 0.00 H new ATOM 0 HG2 PRO A 39 15.158 4.413 3.608 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.393 4.287 1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 39 14.607 6.702 3.505 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.660 6.614 2.107 1.00 0.00 H new ATOM 624 N LEU A 40 10.393 4.752 1.303 1.00 0.00 N ATOM 625 CA LEU A 40 8.966 4.889 1.559 1.00 0.00 C ATOM 626 C LEU A 40 8.529 3.982 2.706 1.00 0.00 C ATOM 627 O LEU A 40 9.050 2.880 2.878 1.00 0.00 O ATOM 628 CB LEU A 40 8.167 4.583 0.291 1.00 0.00 C ATOM 629 CG LEU A 40 8.751 3.493 -0.611 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.648 2.805 -1.398 1.00 0.00 C ATOM 631 CD2 LEU A 40 9.788 4.086 -1.555 1.00 0.00 C ATOM 0 H LEU A 40 10.635 3.996 0.662 1.00 0.00 H new ATOM 0 HA LEU A 40 8.767 5.920 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 40 7.158 4.288 0.581 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.076 5.501 -0.290 1.00 0.00 H new ATOM 0 HG LEU A 40 9.240 2.749 0.018 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.082 2.033 -2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.938 2.350 -0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.132 3.538 -2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 40 10.194 3.299 -2.190 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.320 4.849 -2.177 1.00 0.00 H new ATOM 0 HD23 LEU A 40 10.593 4.536 -0.974 1.00 0.00 H new ATOM 643 N ALA A 41 7.583 4.470 3.501 1.00 0.00 N ATOM 644 CA ALA A 41 7.081 3.733 4.655 1.00 0.00 C ATOM 645 C ALA A 41 5.592 3.427 4.531 1.00 0.00 C ATOM 646 O ALA A 41 4.850 4.154 3.870 1.00 0.00 O ATOM 647 CB ALA A 41 7.358 4.511 5.934 1.00 0.00 C ATOM 0 H ALA A 41 7.145 5.381 3.365 1.00 0.00 H new ATOM 0 HA ALA A 41 7.607 2.779 4.693 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.979 3.952 6.789 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.432 4.659 6.044 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.861 5.480 5.885 1.00 0.00 H new ATOM 653 N CYS A 42 5.160 2.346 5.180 1.00 0.00 N ATOM 654 CA CYS A 42 3.759 1.944 5.152 1.00 0.00 C ATOM 655 C CYS A 42 2.902 3.067 5.721 1.00 0.00 C ATOM 656 O CYS A 42 3.317 3.772 6.641 1.00 0.00 O ATOM 657 CB CYS A 42 3.564 0.671 5.975 1.00 0.00 C ATOM 658 SG CYS A 42 2.129 -0.330 5.503 1.00 0.00 S ATOM 0 H CYS A 42 5.762 1.735 5.731 1.00 0.00 H new ATOM 0 HA CYS A 42 3.460 1.745 4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.461 0.058 5.887 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.467 0.946 7.025 1.00 0.00 H new ATOM 663 N ASN A 43 1.731 3.262 5.135 1.00 0.00 N ATOM 664 CA ASN A 43 0.846 4.340 5.549 1.00 0.00 C ATOM 665 C ASN A 43 -0.367 3.838 6.323 1.00 0.00 C ATOM 666 O ASN A 43 -1.470 4.364 6.170 1.00 0.00 O ATOM 667 CB ASN A 43 0.409 5.128 4.315 1.00 0.00 C ATOM 668 CG ASN A 43 1.599 5.548 3.470 1.00 0.00 C ATOM 669 OD1 ASN A 43 1.930 6.731 3.392 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.251 4.578 2.828 1.00 0.00 N ATOM 0 H ASN A 43 1.371 2.689 4.372 1.00 0.00 H new ATOM 0 HA ASN A 43 1.398 4.987 6.230 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.268 4.520 3.715 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.148 6.012 4.625 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.057 4.804 2.245 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.944 3.610 2.920 1.00 0.00 H new ATOM 677 N TRP A 44 -0.159 2.838 7.171 1.00 0.00 N ATOM 678 CA TRP A 44 -1.244 2.300 7.982 1.00 0.00 C ATOM 679 C TRP A 44 -1.260 2.968 9.353 1.00 0.00 C ATOM 680 O TRP A 44 -0.219 3.366 9.875 1.00 0.00 O ATOM 681 CB TRP A 44 -1.124 0.783 8.121 1.00 0.00 C ATOM 682 CG TRP A 44 -2.289 0.050 7.529 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.520 -0.133 8.092 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.333 -0.592 6.252 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.324 -0.855 7.242 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.617 -1.148 6.105 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.409 -0.751 5.218 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -3.997 -1.852 4.964 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.786 -1.448 4.088 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.070 -1.991 3.968 1.00 0.00 C ATOM 0 H TRP A 44 0.744 2.386 7.314 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.187 2.515 7.479 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.207 0.450 7.635 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.037 0.526 9.177 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.818 0.235 9.062 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.289 -1.128 7.427 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.416 -0.336 5.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.987 -2.272 4.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.078 -1.576 3.283 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.334 -2.531 3.071 1.00 0.00 H new ATOM 701 N GLU A 45 -2.452 3.103 9.921 1.00 0.00 N ATOM 702 CA GLU A 45 -2.620 3.742 11.222 1.00 0.00 C ATOM 703 C GLU A 45 -1.681 3.165 12.282 1.00 0.00 C ATOM 704 O GLU A 45 -0.981 3.910 12.968 1.00 0.00 O ATOM 705 CB GLU A 45 -4.070 3.604 11.691 1.00 0.00 C ATOM 706 CG GLU A 45 -4.610 2.187 11.585 1.00 0.00 C ATOM 707 CD GLU A 45 -6.041 2.145 11.085 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.468 1.077 10.599 1.00 0.00 O ATOM 709 OE2 GLU A 45 -6.733 3.180 11.180 1.00 0.00 O ATOM 0 H GLU A 45 -3.321 2.777 9.499 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.366 4.795 11.096 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.141 3.935 12.727 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.699 4.269 11.100 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.976 1.610 10.911 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.556 1.707 12.562 1.00 0.00 H new ATOM 716 N ASP A 46 -1.688 1.845 12.435 1.00 0.00 N ATOM 717 CA ASP A 46 -0.853 1.194 13.443 1.00 0.00 C ATOM 718 C ASP A 46 0.412 0.572 12.850 1.00 0.00 C ATOM 719 O ASP A 46 1.409 0.406 13.552 1.00 0.00 O ATOM 720 CB ASP A 46 -1.659 0.119 14.173 1.00 0.00 C ATOM 721 CG ASP A 46 -2.385 -0.808 13.218 1.00 0.00 C ATOM 722 OD1 ASP A 46 -2.192 -2.037 13.321 1.00 0.00 O ATOM 723 OD2 ASP A 46 -3.148 -0.304 12.366 1.00 0.00 O ATOM 0 H ASP A 46 -2.258 1.207 11.879 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.537 1.968 14.142 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.991 -0.466 14.805 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.384 0.597 14.832 1.00 0.00 H new ATOM 728 N CYS A 47 0.370 0.209 11.573 1.00 0.00 N ATOM 729 CA CYS A 47 1.525 -0.415 10.932 1.00 0.00 C ATOM 730 C CYS A 47 2.716 0.533 10.851 1.00 0.00 C ATOM 731 O CYS A 47 2.574 1.708 10.513 1.00 0.00 O ATOM 732 CB CYS A 47 1.175 -0.912 9.529 1.00 0.00 C ATOM 733 SG CYS A 47 2.344 -2.125 8.880 1.00 0.00 S ATOM 0 H CYS A 47 -0.440 0.333 10.966 1.00 0.00 H new ATOM 0 HA CYS A 47 1.804 -1.264 11.556 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.179 -1.353 9.547 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.134 -0.060 8.850 1.00 0.00 H new ATOM 738 N ASP A 48 3.896 -0.006 11.144 1.00 0.00 N ATOM 739 CA ASP A 48 5.134 0.761 11.088 1.00 0.00 C ATOM 740 C ASP A 48 6.065 0.175 10.029 1.00 0.00 C ATOM 741 O ASP A 48 7.285 0.325 10.101 1.00 0.00 O ATOM 742 CB ASP A 48 5.826 0.760 12.453 1.00 0.00 C ATOM 743 CG ASP A 48 5.055 1.551 13.492 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.418 0.923 14.363 1.00 0.00 O ATOM 745 OD2 ASP A 48 5.090 2.798 13.435 1.00 0.00 O ATOM 0 H ASP A 48 4.020 -0.979 11.425 1.00 0.00 H new ATOM 0 HA ASP A 48 4.894 1.790 10.820 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.944 -0.268 12.797 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.827 1.179 12.350 1.00 0.00 H new ATOM 750 N PHE A 49 5.469 -0.498 9.048 1.00 0.00 N ATOM 751 CA PHE A 49 6.217 -1.120 7.963 1.00 0.00 C ATOM 752 C PHE A 49 6.943 -0.077 7.124 1.00 0.00 C ATOM 753 O PHE A 49 6.431 1.015 6.890 1.00 0.00 O ATOM 754 CB PHE A 49 5.292 -1.962 7.081 1.00 0.00 C ATOM 755 CG PHE A 49 5.915 -2.365 5.773 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.692 -3.501 5.697 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.726 -1.609 4.627 1.00 0.00 C ATOM 758 CE1 PHE A 49 7.271 -3.886 4.503 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.301 -1.985 3.433 1.00 0.00 C ATOM 760 CZ PHE A 49 7.074 -3.123 3.368 1.00 0.00 C ATOM 0 H PHE A 49 4.459 -0.626 8.984 1.00 0.00 H new ATOM 0 HA PHE A 49 6.965 -1.775 8.410 1.00 0.00 H new ATOM 0 HB2 PHE A 49 5.000 -2.859 7.627 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.380 -1.399 6.882 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.850 -4.098 6.583 1.00 0.00 H new ATOM 0 HD2 PHE A 49 5.121 -0.715 4.670 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.875 -4.780 4.457 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.146 -1.387 2.547 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.525 -3.418 2.432 1.00 0.00 H new ATOM 770 N LEU A 50 8.143 -0.427 6.680 1.00 0.00 N ATOM 771 CA LEU A 50 8.953 0.471 5.867 1.00 0.00 C ATOM 772 C LEU A 50 9.550 -0.269 4.673 1.00 0.00 C ATOM 773 O LEU A 50 9.931 -1.435 4.780 1.00 0.00 O ATOM 774 CB LEU A 50 10.067 1.096 6.712 1.00 0.00 C ATOM 775 CG LEU A 50 11.069 1.958 5.939 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.709 3.430 6.058 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.484 1.712 6.442 1.00 0.00 C ATOM 0 H LEU A 50 8.578 -1.330 6.870 1.00 0.00 H new ATOM 0 HA LEU A 50 8.308 1.265 5.492 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.611 1.708 7.490 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.612 0.296 7.214 1.00 0.00 H new ATOM 0 HG LEU A 50 11.025 1.677 4.887 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.432 4.027 5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.712 3.595 5.650 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.725 3.725 7.107 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.183 2.333 5.881 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.543 1.965 7.501 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.741 0.662 6.305 1.00 0.00 H new ATOM 789 N GLY A 51 9.627 0.416 3.537 1.00 0.00 N ATOM 790 CA GLY A 51 10.176 -0.191 2.339 1.00 0.00 C ATOM 791 C GLY A 51 11.100 0.744 1.583 1.00 0.00 C ATOM 792 O GLY A 51 11.094 1.954 1.814 1.00 0.00 O ATOM 0 H GLY A 51 9.319 1.382 3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.722 -1.094 2.611 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.360 -0.497 1.684 1.00 0.00 H new ATOM 796 N ASP A 52 11.899 0.184 0.681 1.00 0.00 N ATOM 797 CA ASP A 52 12.836 0.976 -0.108 1.00 0.00 C ATOM 798 C ASP A 52 12.204 1.428 -1.422 1.00 0.00 C ATOM 799 O ASP A 52 12.547 2.484 -1.954 1.00 0.00 O ATOM 800 CB ASP A 52 14.104 0.169 -0.391 1.00 0.00 C ATOM 801 CG ASP A 52 14.662 -0.488 0.857 1.00 0.00 C ATOM 802 OD1 ASP A 52 14.323 -1.663 1.111 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.438 0.172 1.580 1.00 0.00 O ATOM 0 H ASP A 52 11.917 -0.815 0.478 1.00 0.00 H new ATOM 0 HA ASP A 52 13.096 1.863 0.470 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.885 -0.597 -1.135 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.860 0.825 -0.822 1.00 0.00 H new ATOM 808 N ASP A 53 11.283 0.622 -1.944 1.00 0.00 N ATOM 809 CA ASP A 53 10.609 0.943 -3.198 1.00 0.00 C ATOM 810 C ASP A 53 9.102 0.730 -3.084 1.00 0.00 C ATOM 811 O ASP A 53 8.622 0.110 -2.135 1.00 0.00 O ATOM 812 CB ASP A 53 11.171 0.089 -4.336 1.00 0.00 C ATOM 813 CG ASP A 53 12.661 0.289 -4.526 1.00 0.00 C ATOM 814 OD1 ASP A 53 13.047 1.257 -5.216 1.00 0.00 O ATOM 815 OD2 ASP A 53 13.443 -0.521 -3.986 1.00 0.00 O ATOM 0 H ASP A 53 10.987 -0.257 -1.519 1.00 0.00 H new ATOM 0 HA ASP A 53 10.790 1.995 -3.416 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.972 -0.963 -4.130 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.653 0.336 -5.262 1.00 0.00 H new ATOM 820 N THR A 54 8.361 1.249 -4.060 1.00 0.00 N ATOM 821 CA THR A 54 6.906 1.119 -4.072 1.00 0.00 C ATOM 822 C THR A 54 6.486 -0.346 -4.035 1.00 0.00 C ATOM 823 O THR A 54 5.637 -0.739 -3.235 1.00 0.00 O ATOM 824 CB THR A 54 6.321 1.791 -5.316 1.00 0.00 C ATOM 825 OG1 THR A 54 7.139 1.553 -6.450 1.00 0.00 O ATOM 826 CG2 THR A 54 6.160 3.289 -5.167 1.00 0.00 C ATOM 0 H THR A 54 8.744 1.764 -4.853 1.00 0.00 H new ATOM 0 HA THR A 54 6.520 1.613 -3.181 1.00 0.00 H new ATOM 0 HB THR A 54 5.334 1.348 -5.446 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.746 1.990 -7.234 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.741 3.703 -6.084 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.491 3.502 -4.334 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.133 3.742 -4.976 1.00 0.00 H new ATOM 834 N ALA A 55 7.085 -1.148 -4.906 1.00 0.00 N ATOM 835 CA ALA A 55 6.773 -2.569 -4.977 1.00 0.00 C ATOM 836 C ALA A 55 7.015 -3.258 -3.640 1.00 0.00 C ATOM 837 O ALA A 55 6.282 -4.168 -3.256 1.00 0.00 O ATOM 838 CB ALA A 55 7.585 -3.236 -6.076 1.00 0.00 C ATOM 0 H ALA A 55 7.791 -0.838 -5.574 1.00 0.00 H new ATOM 0 HA ALA A 55 5.714 -2.668 -5.215 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.340 -4.297 -6.116 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.350 -2.773 -7.034 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.648 -3.116 -5.867 1.00 0.00 H new ATOM 844 N SER A 56 8.048 -2.826 -2.932 1.00 0.00 N ATOM 845 CA SER A 56 8.373 -3.414 -1.640 1.00 0.00 C ATOM 846 C SER A 56 7.188 -3.307 -0.685 1.00 0.00 C ATOM 847 O SER A 56 6.935 -4.217 0.104 1.00 0.00 O ATOM 848 CB SER A 56 9.597 -2.724 -1.036 1.00 0.00 C ATOM 849 OG SER A 56 9.231 -1.527 -0.371 1.00 0.00 O ATOM 0 H SER A 56 8.672 -2.075 -3.227 1.00 0.00 H new ATOM 0 HA SER A 56 8.601 -4.469 -1.792 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.089 -3.398 -0.334 1.00 0.00 H new ATOM 0 HB3 SER A 56 10.318 -2.501 -1.823 1.00 0.00 H new ATOM 0 HG SER A 56 9.215 -0.787 -1.014 1.00 0.00 H new ATOM 855 N ILE A 57 6.454 -2.198 -0.767 1.00 0.00 N ATOM 856 CA ILE A 57 5.294 -2.001 0.089 1.00 0.00 C ATOM 857 C ILE A 57 4.148 -2.898 -0.347 1.00 0.00 C ATOM 858 O ILE A 57 3.533 -3.571 0.477 1.00 0.00 O ATOM 859 CB ILE A 57 4.814 -0.529 0.097 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.929 0.396 0.575 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.583 -0.365 0.980 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.577 1.863 0.472 1.00 0.00 C ATOM 0 H ILE A 57 6.643 -1.431 -1.412 1.00 0.00 H new ATOM 0 HA ILE A 57 5.605 -2.262 1.101 1.00 0.00 H new ATOM 0 HB ILE A 57 4.546 -0.257 -0.924 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.168 0.159 1.612 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.827 0.203 -0.011 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.264 0.677 0.970 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.778 -0.995 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.826 -0.660 2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.414 2.464 0.828 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.366 2.114 -0.567 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.697 2.070 1.081 1.00 0.00 H new ATOM 874 N VAL A 58 3.868 -2.905 -1.647 1.00 0.00 N ATOM 875 CA VAL A 58 2.783 -3.715 -2.184 1.00 0.00 C ATOM 876 C VAL A 58 2.966 -5.178 -1.802 1.00 0.00 C ATOM 877 O VAL A 58 1.999 -5.875 -1.495 1.00 0.00 O ATOM 878 CB VAL A 58 2.658 -3.565 -3.722 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.859 -2.115 -4.136 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.631 -4.471 -4.471 1.00 0.00 C ATOM 0 H VAL A 58 4.376 -2.361 -2.344 1.00 0.00 H new ATOM 0 HA VAL A 58 1.855 -3.351 -1.743 1.00 0.00 H new ATOM 0 HB VAL A 58 1.649 -3.877 -3.994 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.768 -2.030 -5.219 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.103 -1.492 -3.658 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.851 -1.783 -3.828 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.506 -4.331 -5.545 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.653 -4.219 -4.189 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.430 -5.511 -4.215 1.00 0.00 H new ATOM 890 N ASN A 59 4.214 -5.628 -1.793 1.00 0.00 N ATOM 891 CA ASN A 59 4.517 -6.997 -1.414 1.00 0.00 C ATOM 892 C ASN A 59 4.162 -7.205 0.052 1.00 0.00 C ATOM 893 O ASN A 59 3.584 -8.221 0.429 1.00 0.00 O ATOM 894 CB ASN A 59 5.998 -7.302 -1.652 1.00 0.00 C ATOM 895 CG ASN A 59 6.388 -8.693 -1.192 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.573 -9.600 -2.004 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.516 -8.868 0.118 1.00 0.00 N ATOM 0 H ASN A 59 5.028 -5.066 -2.043 1.00 0.00 H new ATOM 0 HA ASN A 59 3.927 -7.678 -2.027 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.220 -7.199 -2.714 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.606 -6.566 -1.126 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.777 -9.782 0.487 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.353 -8.088 0.755 1.00 0.00 H new ATOM 904 N HIS A 60 4.508 -6.222 0.874 1.00 0.00 N ATOM 905 CA HIS A 60 4.219 -6.279 2.298 1.00 0.00 C ATOM 906 C HIS A 60 2.718 -6.136 2.554 1.00 0.00 C ATOM 907 O HIS A 60 2.153 -6.841 3.388 1.00 0.00 O ATOM 908 CB HIS A 60 4.998 -5.187 3.044 1.00 0.00 C ATOM 909 CG HIS A 60 4.326 -4.711 4.299 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.344 -5.424 5.480 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.554 -3.624 4.531 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.602 -4.798 6.377 1.00 0.00 C ATOM 913 NE2 HIS A 60 3.113 -3.707 5.822 1.00 0.00 N ATOM 0 H HIS A 60 4.990 -5.374 0.576 1.00 0.00 H new ATOM 0 HA HIS A 60 4.536 -7.252 2.674 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.988 -5.568 3.295 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.143 -4.338 2.377 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.850 -6.296 5.636 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.328 -2.837 3.827 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.426 -5.125 7.391 1.00 0.00 H new ATOM 921 N ILE A 61 2.083 -5.204 1.847 1.00 0.00 N ATOM 922 CA ILE A 61 0.655 -4.959 2.018 1.00 0.00 C ATOM 923 C ILE A 61 -0.175 -6.204 1.760 1.00 0.00 C ATOM 924 O ILE A 61 -1.102 -6.502 2.503 1.00 0.00 O ATOM 925 CB ILE A 61 0.145 -3.835 1.099 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.083 -2.624 1.178 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.285 -3.466 1.477 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.411 -1.286 0.933 1.00 0.00 C ATOM 0 H ILE A 61 2.534 -4.608 1.153 1.00 0.00 H new ATOM 0 HA ILE A 61 0.536 -4.656 3.058 1.00 0.00 H new ATOM 0 HB ILE A 61 0.139 -4.182 0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.549 -2.606 2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.883 -2.753 0.449 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.640 -2.670 0.823 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.927 -4.340 1.367 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.311 -3.124 2.512 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.150 -0.488 1.009 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.031 -1.278 -0.063 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.370 -1.129 1.677 1.00 0.00 H new ATOM 940 N ASN A 62 0.143 -6.924 0.702 1.00 0.00 N ATOM 941 CA ASN A 62 -0.608 -8.127 0.373 1.00 0.00 C ATOM 942 C ASN A 62 -0.420 -9.203 1.447 1.00 0.00 C ATOM 943 O ASN A 62 -1.350 -9.943 1.765 1.00 0.00 O ATOM 944 CB ASN A 62 -0.196 -8.660 -1.008 1.00 0.00 C ATOM 945 CG ASN A 62 0.665 -9.903 -0.916 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.275 -10.982 -1.361 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.843 -9.748 -0.335 1.00 0.00 N ATOM 0 H ASN A 62 0.905 -6.704 0.061 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.666 -7.867 0.340 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.090 -8.884 -1.589 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.348 -7.884 -1.546 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.474 -10.544 -0.240 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.121 -8.832 0.018 1.00 0.00 H new ATOM 954 N ALA A 63 0.796 -9.296 1.983 1.00 0.00 N ATOM 955 CA ALA A 63 1.111 -10.297 2.998 1.00 0.00 C ATOM 956 C ALA A 63 0.651 -9.880 4.388 1.00 0.00 C ATOM 957 O ALA A 63 0.097 -10.683 5.139 1.00 0.00 O ATOM 958 CB ALA A 63 2.606 -10.575 3.005 1.00 0.00 C ATOM 0 H ALA A 63 1.577 -8.691 1.731 1.00 0.00 H new ATOM 0 HA ALA A 63 0.567 -11.205 2.738 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.833 -11.323 3.765 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.912 -10.947 2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.146 -9.655 3.228 1.00 0.00 H new ATOM 964 N GLN A 64 0.909 -8.626 4.732 1.00 0.00 N ATOM 965 CA GLN A 64 0.552 -8.101 6.042 1.00 0.00 C ATOM 966 C GLN A 64 -0.807 -7.410 6.035 1.00 0.00 C ATOM 967 O GLN A 64 -1.388 -7.166 7.092 1.00 0.00 O ATOM 968 CB GLN A 64 1.631 -7.133 6.519 1.00 0.00 C ATOM 969 CG GLN A 64 2.887 -7.832 7.009 1.00 0.00 C ATOM 970 CD GLN A 64 2.693 -8.497 8.357 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.912 -7.885 9.402 1.00 0.00 O ATOM 972 NE2 GLN A 64 2.279 -9.759 8.338 1.00 0.00 N ATOM 0 H GLN A 64 1.366 -7.951 4.119 1.00 0.00 H new ATOM 0 HA GLN A 64 0.481 -8.944 6.729 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.893 -6.460 5.703 1.00 0.00 H new ATOM 0 HB3 GLN A 64 1.228 -6.517 7.323 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.190 -8.582 6.278 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.698 -7.108 7.078 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.110 -10.227 7.448 1.00 0.00 H new ATOM 0 HE22 GLN A 64 2.130 -10.260 9.214 1.00 0.00 H new ATOM 981 N HIS A 65 -1.316 -7.095 4.850 1.00 0.00 N ATOM 982 CA HIS A 65 -2.615 -6.431 4.746 1.00 0.00 C ATOM 983 C HIS A 65 -3.476 -7.085 3.669 1.00 0.00 C ATOM 984 O HIS A 65 -4.445 -6.442 3.216 1.00 0.00 O ATOM 985 CB HIS A 65 -2.448 -4.935 4.441 1.00 0.00 C ATOM 986 CG HIS A 65 -1.540 -4.206 5.389 1.00 0.00 C ATOM 987 ND1 HIS A 65 -1.911 -3.844 6.668 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.270 -3.763 5.234 1.00 0.00 C ATOM 989 CE1 HIS A 65 -0.907 -3.211 7.255 1.00 0.00 C ATOM 990 NE2 HIS A 65 0.100 -3.150 6.403 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.173 -8.236 3.289 1.00 0.00 O ATOM 0 H HIS A 65 -0.859 -7.284 3.958 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.115 -6.537 5.709 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.060 -4.824 3.428 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.429 -4.461 4.460 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -2.818 -4.034 7.095 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.341 -3.873 4.350 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -0.911 -2.813 8.259 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -8.058 1.349 -0.084 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.919 -2.339 6.637 1.00 0.00 ZN