USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 459 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 56 SER OG : rot 88:sc= 1.13 USER MOD Set 1.2: A 60 HIS : no HE2:sc= -2.03 K(o=-0.9,f=-2.9!) USER MOD Set 2.1: A 47 ASN : amide:sc= 1.53 K(o=2.4,f=-4!) USER MOD Set 2.2: A 49 THR OG1 : rot -168:sc= 0.881 USER MOD Set 3.1: A 2 THR OG1 : rot 147:sc= 2.1 USER MOD Set 3.2: A 5 GLN : amide:sc= 1.07 K(o=3.2,f=0.48) USER MOD Single : A 1 LEU N :NH3+ -162:sc= -0.326 (180deg=-0.646) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 101:sc= 1.19 USER MOD Single : A 10 HIS : no HE2:sc= 0.472 K(o=0.47,f=-2.9!) USER MOD Single : A 15 HIS : no HE2:sc= 0.969 K(o=0.97,f=-4.3!) USER MOD Single : A 18 SER OG : rot -77:sc= 1.14 USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= 1.04 (180deg=0.991) USER MOD Single : A 26 ASN : amide:sc= 0.997 K(o=1,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.925 K(o=0.92,f=-0.14) USER MOD Single : A 29 TYR OH : rot 173:sc= 1.29 USER MOD Single : A 33 GLN : amide:sc= 2.8 K(o=2.8,f=-6.5!) USER MOD Single : A 35 TYR OH : rot 33:sc= 1.2 USER MOD Single : A 37 SER OG : rot -35:sc= 1.77 USER MOD Single : A 40 TYR OH : rot 154:sc= -0.15 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -89:sc= 1.77 USER MOD Single : A 59 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.22) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 63 SER OG : rot 70:sc= 1.32 USER MOD Single : A 65 SER OG : rot 72:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 14.446 7.285 0.072 1.00 0.00 N ATOM 2 CA LEU A 1 14.444 8.747 -0.028 1.00 0.00 C ATOM 3 C LEU A 1 13.398 9.424 0.875 1.00 0.00 C ATOM 4 O LEU A 1 13.511 10.574 1.288 1.00 0.00 O ATOM 5 CB LEU A 1 14.326 9.096 -1.527 1.00 0.00 C ATOM 6 CG LEU A 1 13.946 10.549 -1.840 1.00 0.00 C ATOM 7 CD1 LEU A 1 15.046 11.541 -1.444 1.00 0.00 C ATOM 8 CD2 LEU A 1 13.685 10.715 -3.340 1.00 0.00 C ATOM 0 H1 LEU A 1 15.341 6.912 -0.305 1.00 0.00 H new ATOM 0 H2 LEU A 1 14.347 7.005 1.069 1.00 0.00 H new ATOM 0 H3 LEU A 1 13.652 6.898 -0.477 1.00 0.00 H new ATOM 0 HA LEU A 1 15.376 9.156 0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 1 15.279 8.876 -2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 1 13.582 8.439 -1.977 1.00 0.00 H new ATOM 0 HG LEU A 1 13.051 10.765 -1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 1 14.727 12.554 -1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 1 15.235 11.467 -0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 1 15.960 11.308 -1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 1 13.416 11.750 -3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 1 14.585 10.454 -3.897 1.00 0.00 H new ATOM 0 HD23 LEU A 1 12.868 10.060 -3.642 1.00 0.00 H new ATOM 20 N THR A 2 12.414 8.622 1.212 1.00 0.00 N ATOM 21 CA THR A 2 11.351 8.781 2.206 1.00 0.00 C ATOM 22 C THR A 2 11.057 7.432 2.862 1.00 0.00 C ATOM 23 O THR A 2 11.401 6.394 2.298 1.00 0.00 O ATOM 24 CB THR A 2 10.047 9.323 1.593 1.00 0.00 C ATOM 25 OG1 THR A 2 9.580 8.440 0.592 1.00 0.00 O ATOM 26 CG2 THR A 2 10.186 10.727 1.004 1.00 0.00 C ATOM 0 H THR A 2 12.320 7.723 0.739 1.00 0.00 H new ATOM 0 HA THR A 2 11.706 9.505 2.940 1.00 0.00 H new ATOM 0 HB THR A 2 9.331 9.392 2.412 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.600 8.446 0.582 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.229 11.044 0.590 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.491 11.421 1.787 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.937 10.718 0.215 1.00 0.00 H new ATOM 34 N LYS A 3 10.361 7.413 4.010 1.00 0.00 N ATOM 35 CA LYS A 3 10.008 6.169 4.717 1.00 0.00 C ATOM 36 C LYS A 3 9.305 5.157 3.803 1.00 0.00 C ATOM 37 O LYS A 3 9.655 3.978 3.810 1.00 0.00 O ATOM 38 CB LYS A 3 9.160 6.495 5.956 1.00 0.00 C ATOM 39 CG LYS A 3 8.987 5.265 6.862 1.00 0.00 C ATOM 40 CD LYS A 3 8.002 5.551 8.000 1.00 0.00 C ATOM 41 CE LYS A 3 7.785 4.283 8.826 1.00 0.00 C ATOM 42 NZ LYS A 3 6.799 4.508 9.899 1.00 0.00 N ATOM 0 H LYS A 3 10.027 8.258 4.474 1.00 0.00 H new ATOM 0 HA LYS A 3 10.934 5.693 5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.632 7.299 6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.181 6.858 5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.629 4.422 6.271 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.953 4.977 7.277 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.387 6.349 8.635 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.052 5.898 7.593 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.442 3.477 8.177 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.732 3.962 9.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.672 3.631 10.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.139 5.261 10.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.890 4.791 9.481 1.00 0.00 H new ATOM 56 N CYS A 4 8.380 5.635 2.965 1.00 0.00 N ATOM 57 CA CYS A 4 7.756 4.838 1.916 1.00 0.00 C ATOM 58 C CYS A 4 8.810 4.239 0.973 1.00 0.00 C ATOM 59 O CYS A 4 8.935 3.020 0.892 1.00 0.00 O ATOM 60 CB CYS A 4 6.713 5.684 1.170 1.00 0.00 C ATOM 61 SG CYS A 4 5.693 4.709 0.042 1.00 0.00 S ATOM 0 H CYS A 4 8.043 6.597 3.000 1.00 0.00 H new ATOM 0 HA CYS A 4 7.236 3.994 2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.070 6.181 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.222 6.466 0.607 1.00 0.00 H new ATOM 66 N GLN A 5 9.591 5.083 0.287 1.00 0.00 N ATOM 67 CA GLN A 5 10.579 4.645 -0.705 1.00 0.00 C ATOM 68 C GLN A 5 11.667 3.737 -0.107 1.00 0.00 C ATOM 69 O GLN A 5 12.107 2.800 -0.773 1.00 0.00 O ATOM 70 CB GLN A 5 11.197 5.879 -1.375 1.00 0.00 C ATOM 71 CG GLN A 5 10.177 6.601 -2.272 1.00 0.00 C ATOM 72 CD GLN A 5 10.717 7.931 -2.774 1.00 0.00 C ATOM 73 OE1 GLN A 5 11.079 8.093 -3.928 1.00 0.00 O ATOM 74 NE2 GLN A 5 10.784 8.931 -1.919 1.00 0.00 N ATOM 0 H GLN A 5 9.554 6.095 0.406 1.00 0.00 H new ATOM 0 HA GLN A 5 10.062 4.038 -1.449 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.562 6.565 -0.611 1.00 0.00 H new ATOM 0 HB3 GLN A 5 12.059 5.578 -1.971 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.925 5.966 -3.121 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.256 6.769 -1.714 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.482 8.798 -0.954 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.138 9.838 -2.222 1.00 0.00 H new ATOM 83 N GLU A 6 12.062 3.964 1.149 1.00 0.00 N ATOM 84 CA GLU A 6 12.932 3.088 1.935 1.00 0.00 C ATOM 85 C GLU A 6 12.295 1.713 2.128 1.00 0.00 C ATOM 86 O GLU A 6 12.889 0.715 1.742 1.00 0.00 O ATOM 87 CB GLU A 6 13.209 3.721 3.303 1.00 0.00 C ATOM 88 CG GLU A 6 14.156 4.927 3.224 1.00 0.00 C ATOM 89 CD GLU A 6 14.212 5.670 4.558 1.00 0.00 C ATOM 90 OE1 GLU A 6 14.938 5.185 5.453 1.00 0.00 O ATOM 91 OE2 GLU A 6 13.519 6.706 4.673 1.00 0.00 O ATOM 0 H GLU A 6 11.773 4.795 1.665 1.00 0.00 H new ATOM 0 HA GLU A 6 13.869 2.962 1.392 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.266 4.035 3.750 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.640 2.970 3.964 1.00 0.00 H new ATOM 0 HG2 GLU A 6 15.156 4.591 2.949 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.821 5.606 2.440 1.00 0.00 H new ATOM 98 N GLU A 7 11.081 1.649 2.685 1.00 0.00 N ATOM 99 CA GLU A 7 10.366 0.384 2.885 1.00 0.00 C ATOM 100 C GLU A 7 10.144 -0.366 1.565 1.00 0.00 C ATOM 101 O GLU A 7 10.370 -1.573 1.510 1.00 0.00 O ATOM 102 CB GLU A 7 9.029 0.635 3.595 1.00 0.00 C ATOM 103 CG GLU A 7 9.217 1.016 5.072 1.00 0.00 C ATOM 104 CD GLU A 7 7.916 1.446 5.760 1.00 0.00 C ATOM 105 OE1 GLU A 7 6.992 1.924 5.058 1.00 0.00 O ATOM 106 OE2 GLU A 7 7.864 1.316 7.001 1.00 0.00 O ATOM 0 H GLU A 7 10.568 2.469 3.009 1.00 0.00 H new ATOM 0 HA GLU A 7 10.990 -0.250 3.515 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.491 1.432 3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.411 -0.260 3.529 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.639 0.166 5.608 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.941 1.828 5.141 1.00 0.00 H new ATOM 113 N VAL A 8 9.776 0.337 0.487 1.00 0.00 N ATOM 114 CA VAL A 8 9.646 -0.235 -0.865 1.00 0.00 C ATOM 115 C VAL A 8 10.990 -0.764 -1.396 1.00 0.00 C ATOM 116 O VAL A 8 11.029 -1.759 -2.121 1.00 0.00 O ATOM 117 CB VAL A 8 9.030 0.799 -1.831 1.00 0.00 C ATOM 118 CG1 VAL A 8 8.926 0.311 -3.281 1.00 0.00 C ATOM 119 CG2 VAL A 8 7.587 1.107 -1.418 1.00 0.00 C ATOM 0 H VAL A 8 9.557 1.332 0.526 1.00 0.00 H new ATOM 0 HA VAL A 8 8.973 -1.090 -0.801 1.00 0.00 H new ATOM 0 HB VAL A 8 9.697 1.659 -1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.484 1.094 -3.897 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.921 0.072 -3.657 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.299 -0.580 -3.321 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.160 1.838 -2.105 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.996 0.191 -1.449 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.577 1.511 -0.406 1.00 0.00 H new ATOM 129 N SER A 9 12.092 -0.124 -0.995 1.00 0.00 N ATOM 130 CA SER A 9 13.477 -0.542 -1.256 1.00 0.00 C ATOM 131 C SER A 9 14.014 -1.591 -0.266 1.00 0.00 C ATOM 132 O SER A 9 15.201 -1.921 -0.321 1.00 0.00 O ATOM 133 CB SER A 9 14.418 0.673 -1.245 1.00 0.00 C ATOM 134 OG SER A 9 13.952 1.698 -2.098 1.00 0.00 O ATOM 0 H SER A 9 12.043 0.740 -0.455 1.00 0.00 H new ATOM 0 HA SER A 9 13.454 -1.010 -2.240 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.506 1.057 -0.229 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.416 0.364 -1.557 1.00 0.00 H new ATOM 0 HG SER A 9 13.512 2.392 -1.565 1.00 0.00 H new ATOM 140 N HIS A 10 13.195 -2.100 0.665 1.00 0.00 N ATOM 141 CA HIS A 10 13.595 -3.099 1.672 1.00 0.00 C ATOM 142 C HIS A 10 12.681 -4.331 1.656 1.00 0.00 C ATOM 143 O HIS A 10 13.158 -5.447 1.851 1.00 0.00 O ATOM 144 CB HIS A 10 13.653 -2.446 3.063 1.00 0.00 C ATOM 145 CG HIS A 10 14.685 -1.349 3.215 1.00 0.00 C ATOM 146 ND1 HIS A 10 15.682 -1.023 2.318 1.00 0.00 N ATOM 147 CD2 HIS A 10 14.769 -0.465 4.257 1.00 0.00 C ATOM 148 CE1 HIS A 10 16.343 0.038 2.811 1.00 0.00 C ATOM 149 NE2 HIS A 10 15.827 0.410 3.992 1.00 0.00 N ATOM 0 H HIS A 10 12.216 -1.825 0.743 1.00 0.00 H new ATOM 0 HA HIS A 10 14.592 -3.459 1.419 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.671 -2.034 3.295 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.857 -3.220 3.803 1.00 0.00 H new ATOM 0 HD1 HIS A 10 15.881 -1.501 1.439 1.00 0.00 H new ATOM 0 HD2 HIS A 10 14.132 -0.447 5.129 1.00 0.00 H new ATOM 0 HE1 HIS A 10 17.175 0.524 2.324 1.00 0.00 H new ATOM 157 N ILE A 11 11.387 -4.142 1.382 1.00 0.00 N ATOM 158 CA ILE A 11 10.410 -5.191 1.093 1.00 0.00 C ATOM 159 C ILE A 11 10.329 -5.261 -0.442 1.00 0.00 C ATOM 160 O ILE A 11 9.785 -4.332 -1.039 1.00 0.00 O ATOM 161 CB ILE A 11 9.029 -4.866 1.714 1.00 0.00 C ATOM 162 CG1 ILE A 11 9.120 -4.657 3.245 1.00 0.00 C ATOM 163 CG2 ILE A 11 8.051 -6.011 1.384 1.00 0.00 C ATOM 164 CD1 ILE A 11 7.830 -4.102 3.867 1.00 0.00 C ATOM 0 H ILE A 11 10.975 -3.209 1.355 1.00 0.00 H new ATOM 0 HA ILE A 11 10.709 -6.146 1.525 1.00 0.00 H new ATOM 0 HB ILE A 11 8.667 -3.931 1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.362 -5.608 3.719 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.941 -3.974 3.462 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.075 -5.792 1.817 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.955 -6.107 0.303 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.431 -6.945 1.799 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.967 -3.981 4.942 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.597 -3.136 3.420 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.009 -4.795 3.681 1.00 0.00 H new ATOM 176 N PRO A 12 10.903 -6.280 -1.108 1.00 0.00 N ATOM 177 CA PRO A 12 10.910 -6.364 -2.569 1.00 0.00 C ATOM 178 C PRO A 12 9.548 -6.804 -3.130 1.00 0.00 C ATOM 179 O PRO A 12 8.682 -7.286 -2.400 1.00 0.00 O ATOM 180 CB PRO A 12 12.003 -7.393 -2.882 1.00 0.00 C ATOM 181 CG PRO A 12 11.919 -8.353 -1.697 1.00 0.00 C ATOM 182 CD PRO A 12 11.600 -7.420 -0.529 1.00 0.00 C ATOM 0 HA PRO A 12 11.102 -5.396 -3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.819 -7.902 -3.828 1.00 0.00 H new ATOM 0 HB3 PRO A 12 12.986 -6.928 -2.956 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.142 -9.104 -1.839 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.856 -8.889 -1.543 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.979 -7.922 0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.511 -7.104 -0.021 1.00 0.00 H new ATOM 190 N ALA A 13 9.395 -6.734 -4.458 1.00 0.00 N ATOM 191 CA ALA A 13 8.216 -7.226 -5.180 1.00 0.00 C ATOM 192 C ALA A 13 7.915 -8.719 -4.923 1.00 0.00 C ATOM 193 O ALA A 13 6.770 -9.155 -5.028 1.00 0.00 O ATOM 194 CB ALA A 13 8.415 -6.956 -6.675 1.00 0.00 C ATOM 0 H ALA A 13 10.100 -6.326 -5.072 1.00 0.00 H new ATOM 0 HA ALA A 13 7.345 -6.689 -4.806 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.547 -7.316 -7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.531 -5.885 -6.839 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.308 -7.475 -7.023 1.00 0.00 H new ATOM 200 N VAL A 14 8.928 -9.500 -4.529 1.00 0.00 N ATOM 201 CA VAL A 14 8.789 -10.871 -4.036 1.00 0.00 C ATOM 202 C VAL A 14 8.380 -10.807 -2.559 1.00 0.00 C ATOM 203 O VAL A 14 9.189 -11.032 -1.661 1.00 0.00 O ATOM 204 CB VAL A 14 10.078 -11.695 -4.273 1.00 0.00 C ATOM 205 CG1 VAL A 14 9.871 -13.173 -3.908 1.00 0.00 C ATOM 206 CG2 VAL A 14 10.511 -11.649 -5.748 1.00 0.00 C ATOM 0 H VAL A 14 9.897 -9.183 -4.546 1.00 0.00 H new ATOM 0 HA VAL A 14 8.012 -11.396 -4.592 1.00 0.00 H new ATOM 0 HB VAL A 14 10.844 -11.249 -3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.794 -13.724 -4.086 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.597 -13.253 -2.856 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.074 -13.592 -4.523 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.419 -12.238 -5.879 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.718 -12.060 -6.373 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.703 -10.616 -6.039 1.00 0.00 H new ATOM 216 N HIS A 15 7.100 -10.499 -2.320 1.00 0.00 N ATOM 217 CA HIS A 15 6.491 -10.426 -0.982 1.00 0.00 C ATOM 218 C HIS A 15 5.379 -11.481 -0.725 1.00 0.00 C ATOM 219 O HIS A 15 4.315 -11.134 -0.201 1.00 0.00 O ATOM 220 CB HIS A 15 6.065 -8.970 -0.701 1.00 0.00 C ATOM 221 CG HIS A 15 4.958 -8.425 -1.573 1.00 0.00 C ATOM 222 ND1 HIS A 15 3.618 -8.426 -1.267 1.00 0.00 N ATOM 223 CD2 HIS A 15 5.108 -7.724 -2.738 1.00 0.00 C ATOM 224 CE1 HIS A 15 2.976 -7.738 -2.225 1.00 0.00 C ATOM 225 NE2 HIS A 15 3.841 -7.294 -3.148 1.00 0.00 N ATOM 0 H HIS A 15 6.440 -10.288 -3.069 1.00 0.00 H new ATOM 0 HA HIS A 15 7.246 -10.707 -0.248 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.749 -8.899 0.340 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.939 -8.328 -0.814 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.188 -8.870 -0.456 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.040 -7.536 -3.251 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.910 -7.566 -2.249 1.00 0.00 H new ATOM 233 N PRO A 16 5.586 -12.783 -1.033 1.00 0.00 N ATOM 234 CA PRO A 16 4.573 -13.817 -0.818 1.00 0.00 C ATOM 235 C PRO A 16 4.237 -13.959 0.674 1.00 0.00 C ATOM 236 O PRO A 16 5.122 -14.038 1.524 1.00 0.00 O ATOM 237 CB PRO A 16 5.156 -15.104 -1.409 1.00 0.00 C ATOM 238 CG PRO A 16 6.662 -14.905 -1.262 1.00 0.00 C ATOM 239 CD PRO A 16 6.828 -13.403 -1.477 1.00 0.00 C ATOM 0 HA PRO A 16 3.629 -13.567 -1.303 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.812 -15.987 -0.870 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.867 -15.235 -2.452 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.017 -15.214 -0.279 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.220 -15.483 -1.999 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.677 -13.021 -0.910 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.020 -13.180 -2.527 1.00 0.00 H new ATOM 247 N GLY A 17 2.941 -13.941 0.988 1.00 0.00 N ATOM 248 CA GLY A 17 2.399 -13.919 2.346 1.00 0.00 C ATOM 249 C GLY A 17 2.399 -12.534 3.004 1.00 0.00 C ATOM 250 O GLY A 17 1.771 -12.375 4.053 1.00 0.00 O ATOM 0 H GLY A 17 2.212 -13.941 0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.377 -14.297 2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.978 -14.603 2.967 1.00 0.00 H new ATOM 254 N SER A 18 3.035 -11.519 2.404 1.00 0.00 N ATOM 255 CA SER A 18 3.281 -10.211 3.021 1.00 0.00 C ATOM 256 C SER A 18 2.662 -9.052 2.242 1.00 0.00 C ATOM 257 O SER A 18 2.348 -9.144 1.052 1.00 0.00 O ATOM 258 CB SER A 18 4.802 -9.994 3.126 1.00 0.00 C ATOM 259 OG SER A 18 5.147 -8.734 3.689 1.00 0.00 O ATOM 0 H SER A 18 3.401 -11.587 1.454 1.00 0.00 H new ATOM 0 HA SER A 18 2.809 -10.220 4.003 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.235 -10.788 3.734 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.244 -10.075 2.133 1.00 0.00 H new ATOM 0 HG SER A 18 5.026 -8.031 3.017 1.00 0.00 H new ATOM 265 N PHE A 19 2.505 -7.934 2.947 1.00 0.00 N ATOM 266 CA PHE A 19 2.220 -6.629 2.371 1.00 0.00 C ATOM 267 C PHE A 19 3.539 -6.074 1.792 1.00 0.00 C ATOM 268 O PHE A 19 4.626 -6.545 2.151 1.00 0.00 O ATOM 269 CB PHE A 19 1.666 -5.729 3.493 1.00 0.00 C ATOM 270 CG PHE A 19 1.546 -4.251 3.160 1.00 0.00 C ATOM 271 CD1 PHE A 19 0.708 -3.826 2.114 1.00 0.00 C ATOM 272 CD2 PHE A 19 2.299 -3.297 3.875 1.00 0.00 C ATOM 273 CE1 PHE A 19 0.617 -2.465 1.786 1.00 0.00 C ATOM 274 CE2 PHE A 19 2.201 -1.931 3.552 1.00 0.00 C ATOM 275 CZ PHE A 19 1.357 -1.514 2.510 1.00 0.00 C ATOM 0 H PHE A 19 2.575 -7.914 3.964 1.00 0.00 H new ATOM 0 HA PHE A 19 1.482 -6.678 1.571 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.681 -6.099 3.776 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.309 -5.834 4.367 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.131 -4.552 1.560 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.953 -3.616 4.673 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.023 -2.147 0.976 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.775 -1.203 4.106 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.277 -0.465 2.265 1.00 0.00 H new ATOM 285 N ARG A 20 3.424 -5.064 0.922 1.00 0.00 N ATOM 286 CA ARG A 20 4.494 -4.210 0.407 1.00 0.00 C ATOM 287 C ARG A 20 3.882 -2.823 0.157 1.00 0.00 C ATOM 288 O ARG A 20 2.827 -2.766 -0.478 1.00 0.00 O ATOM 289 CB ARG A 20 5.069 -4.791 -0.895 1.00 0.00 C ATOM 290 CG ARG A 20 6.266 -3.970 -1.396 1.00 0.00 C ATOM 291 CD ARG A 20 6.743 -4.418 -2.778 1.00 0.00 C ATOM 292 NE ARG A 20 8.049 -3.815 -3.078 1.00 0.00 N ATOM 293 CZ ARG A 20 8.532 -3.405 -4.238 1.00 0.00 C ATOM 294 NH1 ARG A 20 7.828 -3.491 -5.342 1.00 0.00 N ATOM 295 NH2 ARG A 20 9.738 -2.893 -4.291 1.00 0.00 N ATOM 0 H ARG A 20 2.517 -4.806 0.534 1.00 0.00 H new ATOM 0 HA ARG A 20 5.315 -4.146 1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.378 -5.823 -0.729 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.293 -4.810 -1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.990 -2.916 -1.434 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.087 -4.059 -0.685 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.819 -5.505 -2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.016 -4.126 -3.535 1.00 0.00 H new ATOM 0 HE ARG A 20 8.671 -3.696 -2.278 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.886 -3.881 -5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.223 -3.168 -6.225 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.296 -2.813 -3.441 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.118 -2.574 -5.182 1.00 0.00 H new ATOM 309 N PRO A 21 4.480 -1.720 0.645 1.00 0.00 N ATOM 310 CA PRO A 21 3.972 -0.383 0.359 1.00 0.00 C ATOM 311 C PRO A 21 4.174 0.038 -1.108 1.00 0.00 C ATOM 312 O PRO A 21 4.847 -0.635 -1.888 1.00 0.00 O ATOM 313 CB PRO A 21 4.672 0.545 1.360 1.00 0.00 C ATOM 314 CG PRO A 21 5.954 -0.195 1.741 1.00 0.00 C ATOM 315 CD PRO A 21 5.618 -1.673 1.549 1.00 0.00 C ATOM 0 HA PRO A 21 2.890 -0.339 0.480 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.892 1.515 0.914 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.047 0.730 2.233 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.789 0.107 1.109 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.242 0.015 2.771 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.468 -2.214 1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.377 -2.144 2.502 1.00 0.00 H new ATOM 323 N LYS A 22 3.565 1.167 -1.481 1.00 0.00 N ATOM 324 CA LYS A 22 3.664 1.833 -2.790 1.00 0.00 C ATOM 325 C LYS A 22 3.703 3.353 -2.591 1.00 0.00 C ATOM 326 O LYS A 22 3.060 3.857 -1.670 1.00 0.00 O ATOM 327 CB LYS A 22 2.465 1.435 -3.680 1.00 0.00 C ATOM 328 CG LYS A 22 2.543 0.018 -4.273 1.00 0.00 C ATOM 329 CD LYS A 22 1.847 -1.070 -3.440 1.00 0.00 C ATOM 330 CE LYS A 22 2.229 -2.432 -4.020 1.00 0.00 C ATOM 331 NZ LYS A 22 1.878 -3.534 -3.106 1.00 0.00 N ATOM 0 H LYS A 22 2.952 1.673 -0.842 1.00 0.00 H new ATOM 0 HA LYS A 22 4.581 1.518 -3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.551 1.517 -3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.384 2.152 -4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.100 0.032 -5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.592 -0.253 -4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.152 -1.002 -2.396 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.766 -0.935 -3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.722 -2.576 -4.974 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.300 -2.454 -4.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.257 -4.428 -3.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.285 -3.349 -2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.843 -3.603 -3.027 1.00 0.00 H new ATOM 345 N CYS A 23 4.399 4.096 -3.461 1.00 0.00 N ATOM 346 CA CYS A 23 4.649 5.535 -3.282 1.00 0.00 C ATOM 347 C CYS A 23 4.424 6.346 -4.558 1.00 0.00 C ATOM 348 O CYS A 23 4.477 5.823 -5.669 1.00 0.00 O ATOM 349 CB CYS A 23 6.095 5.766 -2.794 1.00 0.00 C ATOM 350 SG CYS A 23 6.795 4.543 -1.655 1.00 0.00 S ATOM 0 H CYS A 23 4.808 3.715 -4.314 1.00 0.00 H new ATOM 0 HA CYS A 23 3.930 5.880 -2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.742 5.820 -3.670 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.135 6.741 -2.308 1.00 0.00 H new ATOM 355 N ASP A 24 4.175 7.645 -4.375 1.00 0.00 N ATOM 356 CA ASP A 24 3.848 8.603 -5.422 1.00 0.00 C ATOM 357 C ASP A 24 5.035 9.501 -5.831 1.00 0.00 C ATOM 358 O ASP A 24 6.115 9.453 -5.247 1.00 0.00 O ATOM 359 CB ASP A 24 2.600 9.400 -4.994 1.00 0.00 C ATOM 360 CG ASP A 24 2.772 10.195 -3.698 1.00 0.00 C ATOM 361 OD1 ASP A 24 3.818 10.870 -3.561 1.00 0.00 O ATOM 362 OD2 ASP A 24 1.843 10.127 -2.867 1.00 0.00 O ATOM 0 H ASP A 24 4.198 8.072 -3.449 1.00 0.00 H new ATOM 0 HA ASP A 24 3.619 8.053 -6.335 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.331 10.088 -5.795 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.766 8.709 -4.874 1.00 0.00 H new ATOM 367 N GLU A 25 4.814 10.366 -6.827 1.00 0.00 N ATOM 368 CA GLU A 25 5.792 11.327 -7.365 1.00 0.00 C ATOM 369 C GLU A 25 6.297 12.378 -6.356 1.00 0.00 C ATOM 370 O GLU A 25 7.309 13.024 -6.607 1.00 0.00 O ATOM 371 CB GLU A 25 5.218 12.010 -8.624 1.00 0.00 C ATOM 372 CG GLU A 25 4.103 13.048 -8.379 1.00 0.00 C ATOM 373 CD GLU A 25 2.905 12.482 -7.614 1.00 0.00 C ATOM 374 OE1 GLU A 25 2.363 11.452 -8.075 1.00 0.00 O ATOM 375 OE2 GLU A 25 2.605 13.024 -6.526 1.00 0.00 O ATOM 0 H GLU A 25 3.913 10.420 -7.302 1.00 0.00 H new ATOM 0 HA GLU A 25 6.674 10.739 -7.619 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.035 12.501 -9.152 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.829 11.237 -9.287 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.516 13.889 -7.822 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.762 13.437 -9.338 1.00 0.00 H new ATOM 382 N ASN A 26 5.618 12.526 -5.214 1.00 0.00 N ATOM 383 CA ASN A 26 6.046 13.334 -4.067 1.00 0.00 C ATOM 384 C ASN A 26 6.716 12.472 -2.972 1.00 0.00 C ATOM 385 O ASN A 26 6.869 12.923 -1.836 1.00 0.00 O ATOM 386 CB ASN A 26 4.836 14.137 -3.545 1.00 0.00 C ATOM 387 CG ASN A 26 4.569 15.376 -4.386 1.00 0.00 C ATOM 388 OD1 ASN A 26 5.176 16.415 -4.193 1.00 0.00 O ATOM 389 ND2 ASN A 26 3.654 15.324 -5.330 1.00 0.00 N ATOM 0 H ASN A 26 4.720 12.068 -5.057 1.00 0.00 H new ATOM 0 HA ASN A 26 6.815 14.038 -4.384 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.951 13.501 -3.546 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.015 14.432 -2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.457 16.150 -5.895 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.142 14.458 -5.497 1.00 0.00 H new ATOM 396 N GLY A 27 7.075 11.215 -3.271 1.00 0.00 N ATOM 397 CA GLY A 27 7.730 10.286 -2.346 1.00 0.00 C ATOM 398 C GLY A 27 6.863 9.864 -1.156 1.00 0.00 C ATOM 399 O GLY A 27 7.361 9.215 -0.235 1.00 0.00 O ATOM 0 H GLY A 27 6.911 10.807 -4.191 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.029 9.394 -2.897 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.642 10.749 -1.970 1.00 0.00 H new ATOM 403 N ASN A 28 5.584 10.241 -1.153 1.00 0.00 N ATOM 404 CA ASN A 28 4.618 9.920 -0.113 1.00 0.00 C ATOM 405 C ASN A 28 3.958 8.575 -0.445 1.00 0.00 C ATOM 406 O ASN A 28 4.060 8.097 -1.579 1.00 0.00 O ATOM 407 CB ASN A 28 3.608 11.077 -0.029 1.00 0.00 C ATOM 408 CG ASN A 28 4.105 12.251 0.806 1.00 0.00 C ATOM 409 OD1 ASN A 28 3.551 12.562 1.848 1.00 0.00 O ATOM 410 ND2 ASN A 28 5.146 12.952 0.398 1.00 0.00 N ATOM 0 H ASN A 28 5.182 10.800 -1.906 1.00 0.00 H new ATOM 0 HA ASN A 28 5.089 9.813 0.864 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.382 11.427 -1.036 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.676 10.706 0.397 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.477 13.742 0.952 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.619 12.704 -0.471 1.00 0.00 H new ATOM 417 N TYR A 29 3.282 7.961 0.530 1.00 0.00 N ATOM 418 CA TYR A 29 2.559 6.709 0.313 1.00 0.00 C ATOM 419 C TYR A 29 1.430 6.948 -0.688 1.00 0.00 C ATOM 420 O TYR A 29 0.622 7.860 -0.505 1.00 0.00 O ATOM 421 CB TYR A 29 2.027 6.142 1.636 1.00 0.00 C ATOM 422 CG TYR A 29 3.110 5.659 2.587 1.00 0.00 C ATOM 423 CD1 TYR A 29 3.761 6.574 3.435 1.00 0.00 C ATOM 424 CD2 TYR A 29 3.468 4.295 2.625 1.00 0.00 C ATOM 425 CE1 TYR A 29 4.756 6.137 4.325 1.00 0.00 C ATOM 426 CE2 TYR A 29 4.476 3.852 3.506 1.00 0.00 C ATOM 427 CZ TYR A 29 5.119 4.777 4.360 1.00 0.00 C ATOM 428 OH TYR A 29 6.106 4.379 5.204 1.00 0.00 O ATOM 0 H TYR A 29 3.222 8.316 1.484 1.00 0.00 H new ATOM 0 HA TYR A 29 3.242 5.966 -0.098 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.436 6.910 2.136 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.354 5.313 1.418 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.494 7.620 3.401 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.969 3.589 1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.242 6.843 4.982 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.756 2.809 3.528 1.00 0.00 H new ATOM 0 HH TYR A 29 6.164 3.401 5.202 1.00 0.00 H new ATOM 438 N LEU A 30 1.388 6.137 -1.755 1.00 0.00 N ATOM 439 CA LEU A 30 0.336 6.213 -2.766 1.00 0.00 C ATOM 440 C LEU A 30 -1.041 6.115 -2.071 1.00 0.00 C ATOM 441 O LEU A 30 -1.212 5.190 -1.277 1.00 0.00 O ATOM 442 CB LEU A 30 0.492 5.099 -3.829 1.00 0.00 C ATOM 443 CG LEU A 30 1.012 5.599 -5.189 1.00 0.00 C ATOM 444 CD1 LEU A 30 1.434 4.420 -6.069 1.00 0.00 C ATOM 445 CD2 LEU A 30 -0.035 6.418 -5.948 1.00 0.00 C ATOM 0 H LEU A 30 2.083 5.413 -1.937 1.00 0.00 H new ATOM 0 HA LEU A 30 0.416 7.168 -3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.175 4.340 -3.447 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.473 4.614 -3.977 1.00 0.00 H new ATOM 0 HG LEU A 30 1.867 6.241 -4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.799 4.793 -7.026 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.226 3.860 -5.572 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.578 3.766 -6.237 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.381 6.747 -6.900 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.916 5.803 -6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.316 7.288 -5.355 1.00 0.00 H new ATOM 457 N PRO A 31 -2.021 7.000 -2.353 1.00 0.00 N ATOM 458 CA PRO A 31 -3.350 7.016 -1.722 1.00 0.00 C ATOM 459 C PRO A 31 -4.109 5.682 -1.640 1.00 0.00 C ATOM 460 O PRO A 31 -5.008 5.560 -0.812 1.00 0.00 O ATOM 461 CB PRO A 31 -4.142 8.059 -2.510 1.00 0.00 C ATOM 462 CG PRO A 31 -3.059 9.083 -2.835 1.00 0.00 C ATOM 463 CD PRO A 31 -1.868 8.195 -3.170 1.00 0.00 C ATOM 0 HA PRO A 31 -3.221 7.249 -0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.592 7.639 -3.409 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.951 8.491 -1.921 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.340 9.721 -3.673 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.853 9.740 -1.990 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.854 7.944 -4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.928 8.702 -2.949 1.00 0.00 H new ATOM 471 N LEU A 32 -3.734 4.686 -2.449 1.00 0.00 N ATOM 472 CA LEU A 32 -4.162 3.291 -2.384 1.00 0.00 C ATOM 473 C LEU A 32 -2.935 2.420 -2.065 1.00 0.00 C ATOM 474 O LEU A 32 -1.905 2.540 -2.730 1.00 0.00 O ATOM 475 CB LEU A 32 -4.776 2.908 -3.743 1.00 0.00 C ATOM 476 CG LEU A 32 -5.353 1.479 -3.787 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.725 1.406 -3.127 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.512 1.023 -5.237 1.00 0.00 C ATOM 0 H LEU A 32 -3.081 4.847 -3.216 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.910 3.140 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.568 3.617 -3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.013 3.005 -4.516 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.656 0.837 -3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.099 0.383 -3.178 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.644 1.711 -2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.415 2.071 -3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.920 0.013 -5.258 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.189 1.699 -5.759 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.540 1.032 -5.730 1.00 0.00 H new ATOM 490 N GLN A 33 -3.055 1.515 -1.089 1.00 0.00 N ATOM 491 CA GLN A 33 -2.050 0.496 -0.765 1.00 0.00 C ATOM 492 C GLN A 33 -2.685 -0.896 -0.878 1.00 0.00 C ATOM 493 O GLN A 33 -3.865 -1.058 -0.568 1.00 0.00 O ATOM 494 CB GLN A 33 -1.522 0.709 0.663 1.00 0.00 C ATOM 495 CG GLN A 33 -0.832 2.054 0.920 1.00 0.00 C ATOM 496 CD GLN A 33 0.486 2.243 0.180 1.00 0.00 C ATOM 497 OE1 GLN A 33 1.483 1.587 0.446 1.00 0.00 O ATOM 498 NE2 GLN A 33 0.568 3.186 -0.729 1.00 0.00 N ATOM 0 H GLN A 33 -3.876 1.469 -0.486 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.218 0.578 -1.464 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.356 0.610 1.358 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.818 -0.090 0.894 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.512 2.857 0.634 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.650 2.156 1.990 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.255 3.742 -0.962 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.454 3.363 -1.202 1.00 0.00 H new ATOM 507 N CYS A 34 -1.906 -1.902 -1.297 1.00 0.00 N ATOM 508 CA CYS A 34 -2.410 -3.251 -1.569 1.00 0.00 C ATOM 509 C CYS A 34 -1.513 -4.367 -1.013 1.00 0.00 C ATOM 510 O CYS A 34 -0.366 -4.533 -1.426 1.00 0.00 O ATOM 511 CB CYS A 34 -2.626 -3.436 -3.075 1.00 0.00 C ATOM 512 SG CYS A 34 -3.911 -2.408 -3.845 1.00 0.00 S ATOM 0 H CYS A 34 -0.904 -1.800 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.361 -3.339 -1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.682 -3.237 -3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.872 -4.482 -3.258 1.00 0.00 H new ATOM 517 N TYR A 35 -2.072 -5.190 -0.123 1.00 0.00 N ATOM 518 CA TYR A 35 -1.499 -6.449 0.358 1.00 0.00 C ATOM 519 C TYR A 35 -1.871 -7.529 -0.671 1.00 0.00 C ATOM 520 O TYR A 35 -2.669 -8.440 -0.430 1.00 0.00 O ATOM 521 CB TYR A 35 -1.999 -6.690 1.795 1.00 0.00 C ATOM 522 CG TYR A 35 -1.471 -7.866 2.610 1.00 0.00 C ATOM 523 CD1 TYR A 35 -0.701 -8.912 2.057 1.00 0.00 C ATOM 524 CD2 TYR A 35 -1.797 -7.905 3.981 1.00 0.00 C ATOM 525 CE1 TYR A 35 -0.289 -9.992 2.860 1.00 0.00 C ATOM 526 CE2 TYR A 35 -1.363 -8.969 4.793 1.00 0.00 C ATOM 527 CZ TYR A 35 -0.602 -10.018 4.235 1.00 0.00 C ATOM 528 OH TYR A 35 -0.171 -11.032 5.035 1.00 0.00 O ATOM 0 H TYR A 35 -2.977 -4.988 0.301 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.411 -6.450 0.432 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.791 -5.784 2.365 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.083 -6.793 1.746 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.427 -8.883 1.013 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.386 -7.110 4.413 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.270 -10.805 2.421 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.612 -8.983 5.844 1.00 0.00 H new ATOM 0 HH TYR A 35 0.704 -11.345 4.723 1.00 0.00 H new ATOM 538 N GLY A 36 -1.267 -7.388 -1.859 1.00 0.00 N ATOM 539 CA GLY A 36 -1.588 -8.155 -3.062 1.00 0.00 C ATOM 540 C GLY A 36 -1.528 -9.670 -2.872 1.00 0.00 C ATOM 541 O GLY A 36 -2.346 -10.378 -3.453 1.00 0.00 O ATOM 0 H GLY A 36 -0.517 -6.713 -2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.588 -7.881 -3.398 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.897 -7.872 -3.856 1.00 0.00 H new ATOM 545 N SER A 37 -0.632 -10.172 -2.008 1.00 0.00 N ATOM 546 CA SER A 37 -0.518 -11.604 -1.713 1.00 0.00 C ATOM 547 C SER A 37 -1.761 -12.231 -1.054 1.00 0.00 C ATOM 548 O SER A 37 -1.798 -13.459 -0.965 1.00 0.00 O ATOM 549 CB SER A 37 0.719 -11.900 -0.863 1.00 0.00 C ATOM 550 OG SER A 37 0.845 -13.306 -0.767 1.00 0.00 O ATOM 0 H SER A 37 0.033 -9.594 -1.495 1.00 0.00 H new ATOM 0 HA SER A 37 -0.423 -12.074 -2.692 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.609 -11.466 -1.318 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.618 -11.456 0.127 1.00 0.00 H new ATOM 0 HG SER A 37 -0.046 -13.712 -0.730 1.00 0.00 H new ATOM 556 N ILE A 38 -2.747 -11.441 -0.603 1.00 0.00 N ATOM 557 CA ILE A 38 -4.065 -11.899 -0.165 1.00 0.00 C ATOM 558 C ILE A 38 -5.202 -11.194 -0.937 1.00 0.00 C ATOM 559 O ILE A 38 -6.368 -11.318 -0.573 1.00 0.00 O ATOM 560 CB ILE A 38 -4.208 -11.746 1.364 1.00 0.00 C ATOM 561 CG1 ILE A 38 -4.152 -10.279 1.832 1.00 0.00 C ATOM 562 CG2 ILE A 38 -3.179 -12.622 2.104 1.00 0.00 C ATOM 563 CD1 ILE A 38 -4.606 -10.070 3.281 1.00 0.00 C ATOM 0 H ILE A 38 -2.640 -10.429 -0.533 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.153 -12.960 -0.399 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.205 -12.102 1.623 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.131 -9.913 1.725 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.777 -9.675 1.175 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.301 -12.496 3.180 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.336 -13.668 1.841 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.172 -12.322 1.815 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.538 -9.012 3.535 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.638 -10.403 3.391 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.966 -10.646 3.950 1.00 0.00 H new ATOM 575 N GLY A 39 -4.870 -10.424 -1.984 1.00 0.00 N ATOM 576 CA GLY A 39 -5.813 -9.670 -2.813 1.00 0.00 C ATOM 577 C GLY A 39 -6.388 -8.408 -2.158 1.00 0.00 C ATOM 578 O GLY A 39 -7.275 -7.788 -2.736 1.00 0.00 O ATOM 0 H GLY A 39 -3.902 -10.307 -2.285 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.312 -9.385 -3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.638 -10.327 -3.087 1.00 0.00 H new ATOM 582 N TYR A 40 -5.926 -8.025 -0.962 1.00 0.00 N ATOM 583 CA TYR A 40 -6.494 -6.885 -0.235 1.00 0.00 C ATOM 584 C TYR A 40 -5.888 -5.545 -0.666 1.00 0.00 C ATOM 585 O TYR A 40 -4.685 -5.450 -0.903 1.00 0.00 O ATOM 586 CB TYR A 40 -6.255 -7.021 1.282 1.00 0.00 C ATOM 587 CG TYR A 40 -7.311 -7.742 2.101 1.00 0.00 C ATOM 588 CD1 TYR A 40 -7.816 -9.000 1.716 1.00 0.00 C ATOM 589 CD2 TYR A 40 -7.744 -7.155 3.308 1.00 0.00 C ATOM 590 CE1 TYR A 40 -8.745 -9.669 2.539 1.00 0.00 C ATOM 591 CE2 TYR A 40 -8.668 -7.817 4.132 1.00 0.00 C ATOM 592 CZ TYR A 40 -9.169 -9.079 3.749 1.00 0.00 C ATOM 593 OH TYR A 40 -10.111 -9.679 4.518 1.00 0.00 O ATOM 0 H TYR A 40 -5.158 -8.489 -0.477 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.558 -6.895 -0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -5.307 -7.539 1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -6.137 -6.019 1.694 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.491 -9.452 0.790 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.362 -6.188 3.601 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.132 -10.633 2.243 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.994 -7.362 5.056 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.991 -9.409 5.452 1.00 0.00 H new ATOM 603 N CYS A 41 -6.702 -4.489 -0.638 1.00 0.00 N ATOM 604 CA CYS A 41 -6.274 -3.095 -0.735 1.00 0.00 C ATOM 605 C CYS A 41 -7.036 -2.244 0.280 1.00 0.00 C ATOM 606 O CYS A 41 -8.135 -2.605 0.700 1.00 0.00 O ATOM 607 CB CYS A 41 -6.460 -2.504 -2.140 1.00 0.00 C ATOM 608 SG CYS A 41 -5.681 -3.384 -3.520 1.00 0.00 S ATOM 0 H CYS A 41 -7.713 -4.585 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.206 -3.081 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.529 -2.441 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.076 -1.484 -2.131 1.00 0.00 H new ATOM 613 N TRP A 42 -6.460 -1.101 0.643 1.00 0.00 N ATOM 614 CA TRP A 42 -7.095 -0.043 1.425 1.00 0.00 C ATOM 615 C TRP A 42 -6.598 1.317 0.937 1.00 0.00 C ATOM 616 O TRP A 42 -5.551 1.423 0.289 1.00 0.00 O ATOM 617 CB TRP A 42 -6.812 -0.223 2.920 1.00 0.00 C ATOM 618 CG TRP A 42 -5.367 -0.278 3.296 1.00 0.00 C ATOM 619 CD1 TRP A 42 -4.577 0.777 3.605 1.00 0.00 C ATOM 620 CD2 TRP A 42 -4.523 -1.463 3.370 1.00 0.00 C ATOM 621 NE1 TRP A 42 -3.305 0.314 3.892 1.00 0.00 N ATOM 622 CE2 TRP A 42 -3.212 -1.052 3.739 1.00 0.00 C ATOM 623 CE3 TRP A 42 -4.738 -2.841 3.150 1.00 0.00 C ATOM 624 CZ2 TRP A 42 -2.156 -1.962 3.879 1.00 0.00 C ATOM 625 CZ3 TRP A 42 -3.689 -3.767 3.296 1.00 0.00 C ATOM 626 CH2 TRP A 42 -2.402 -3.331 3.658 1.00 0.00 C ATOM 0 H TRP A 42 -5.498 -0.877 0.390 1.00 0.00 H new ATOM 0 HA TRP A 42 -8.175 -0.098 1.287 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.280 0.598 3.463 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -7.293 -1.142 3.256 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -4.889 1.811 3.624 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.531 0.911 4.182 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.720 -3.189 2.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.169 -1.619 4.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.873 -4.818 3.129 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.601 -4.047 3.767 1.00 0.00 H new ATOM 637 N CYS A 43 -7.324 2.372 1.298 1.00 0.00 N ATOM 638 CA CYS A 43 -6.854 3.735 1.079 1.00 0.00 C ATOM 639 C CYS A 43 -5.976 4.182 2.244 1.00 0.00 C ATOM 640 O CYS A 43 -6.207 3.775 3.384 1.00 0.00 O ATOM 641 CB CYS A 43 -8.037 4.689 0.931 1.00 0.00 C ATOM 642 SG CYS A 43 -9.112 4.327 -0.469 1.00 0.00 S ATOM 0 H CYS A 43 -8.239 2.308 1.743 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.267 3.754 0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.629 4.659 1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.658 5.706 0.829 1.00 0.00 H new ATOM 647 N VAL A 44 -5.022 5.073 1.981 1.00 0.00 N ATOM 648 CA VAL A 44 -4.196 5.714 3.008 1.00 0.00 C ATOM 649 C VAL A 44 -4.116 7.224 2.788 1.00 0.00 C ATOM 650 O VAL A 44 -4.282 7.718 1.671 1.00 0.00 O ATOM 651 CB VAL A 44 -2.749 5.168 3.046 1.00 0.00 C ATOM 652 CG1 VAL A 44 -2.685 3.681 3.396 1.00 0.00 C ATOM 653 CG2 VAL A 44 -1.979 5.401 1.742 1.00 0.00 C ATOM 0 H VAL A 44 -4.796 5.376 1.034 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.686 5.486 3.955 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.269 5.741 3.839 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.645 3.354 3.408 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.127 3.519 4.379 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.237 3.108 2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.972 4.994 1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.496 4.904 0.921 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.921 6.471 1.540 1.00 0.00 H new ATOM 663 N PHE A 45 -3.821 7.958 3.858 1.00 0.00 N ATOM 664 CA PHE A 45 -3.404 9.353 3.755 1.00 0.00 C ATOM 665 C PHE A 45 -1.916 9.357 3.319 1.00 0.00 C ATOM 666 O PHE A 45 -1.233 8.347 3.506 1.00 0.00 O ATOM 667 CB PHE A 45 -3.634 10.048 5.104 1.00 0.00 C ATOM 668 CG PHE A 45 -5.101 10.186 5.471 1.00 0.00 C ATOM 669 CD1 PHE A 45 -5.895 11.165 4.844 1.00 0.00 C ATOM 670 CD2 PHE A 45 -5.683 9.327 6.424 1.00 0.00 C ATOM 671 CE1 PHE A 45 -7.262 11.275 5.156 1.00 0.00 C ATOM 672 CE2 PHE A 45 -7.047 9.442 6.745 1.00 0.00 C ATOM 673 CZ PHE A 45 -7.838 10.415 6.107 1.00 0.00 C ATOM 0 H PHE A 45 -3.864 7.605 4.814 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.984 9.906 3.016 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.123 9.485 5.886 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.180 11.038 5.076 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.453 11.834 4.121 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -5.078 8.576 6.911 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.869 12.021 4.665 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.487 8.784 7.480 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.887 10.501 6.348 1.00 0.00 H new ATOM 683 N PRO A 46 -1.369 10.453 2.752 1.00 0.00 N ATOM 684 CA PRO A 46 -0.007 10.486 2.188 1.00 0.00 C ATOM 685 C PRO A 46 1.129 10.011 3.117 1.00 0.00 C ATOM 686 O PRO A 46 2.166 9.546 2.641 1.00 0.00 O ATOM 687 CB PRO A 46 0.204 11.940 1.755 1.00 0.00 C ATOM 688 CG PRO A 46 -1.205 12.412 1.413 1.00 0.00 C ATOM 689 CD PRO A 46 -2.068 11.694 2.446 1.00 0.00 C ATOM 0 HA PRO A 46 0.050 9.766 1.371 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.646 12.537 2.553 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.872 12.011 0.896 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.298 13.495 1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.485 12.142 0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.194 12.303 3.341 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.065 11.495 2.053 1.00 0.00 H new ATOM 697 N ASN A 47 0.931 10.081 4.439 1.00 0.00 N ATOM 698 CA ASN A 47 1.836 9.588 5.472 1.00 0.00 C ATOM 699 C ASN A 47 1.811 8.053 5.674 1.00 0.00 C ATOM 700 O ASN A 47 2.648 7.539 6.410 1.00 0.00 O ATOM 701 CB ASN A 47 1.482 10.295 6.794 1.00 0.00 C ATOM 702 CG ASN A 47 0.242 9.694 7.446 1.00 0.00 C ATOM 703 OD1 ASN A 47 -0.739 9.375 6.789 1.00 0.00 O ATOM 704 ND2 ASN A 47 0.275 9.466 8.740 1.00 0.00 N ATOM 0 H ASN A 47 0.091 10.506 4.832 1.00 0.00 H new ATOM 0 HA ASN A 47 2.850 9.816 5.143 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.325 10.223 7.481 1.00 0.00 H new ATOM 0 HB3 ASN A 47 1.315 11.355 6.605 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -0.519 9.021 9.200 1.00 0.00 H new ATOM 0 HD22 ASN A 47 1.095 9.734 9.284 1.00 0.00 H new ATOM 711 N GLY A 48 0.849 7.341 5.070 1.00 0.00 N ATOM 712 CA GLY A 48 0.643 5.896 5.200 1.00 0.00 C ATOM 713 C GLY A 48 -0.493 5.476 6.147 1.00 0.00 C ATOM 714 O GLY A 48 -0.736 4.279 6.283 1.00 0.00 O ATOM 0 H GLY A 48 0.165 7.777 4.452 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.440 5.484 4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.571 5.443 5.550 1.00 0.00 H new ATOM 718 N THR A 49 -1.202 6.411 6.800 1.00 0.00 N ATOM 719 CA THR A 49 -2.309 6.086 7.717 1.00 0.00 C ATOM 720 C THR A 49 -3.523 5.593 6.930 1.00 0.00 C ATOM 721 O THR A 49 -4.095 6.352 6.151 1.00 0.00 O ATOM 722 CB THR A 49 -2.696 7.296 8.589 1.00 0.00 C ATOM 723 OG1 THR A 49 -1.645 7.591 9.484 1.00 0.00 O ATOM 724 CG2 THR A 49 -3.923 7.044 9.473 1.00 0.00 C ATOM 0 H THR A 49 -1.025 7.411 6.708 1.00 0.00 H new ATOM 0 HA THR A 49 -1.967 5.292 8.381 1.00 0.00 H new ATOM 0 HB THR A 49 -2.909 8.102 7.887 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.959 8.228 10.159 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.138 7.937 10.060 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.781 6.807 8.845 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.723 6.209 10.144 1.00 0.00 H new ATOM 732 N GLU A 50 -3.919 4.333 7.138 1.00 0.00 N ATOM 733 CA GLU A 50 -5.106 3.728 6.527 1.00 0.00 C ATOM 734 C GLU A 50 -6.413 4.468 6.852 1.00 0.00 C ATOM 735 O GLU A 50 -6.684 4.815 8.001 1.00 0.00 O ATOM 736 CB GLU A 50 -5.193 2.244 6.936 1.00 0.00 C ATOM 737 CG GLU A 50 -6.470 1.556 6.410 1.00 0.00 C ATOM 738 CD GLU A 50 -6.511 0.035 6.593 1.00 0.00 C ATOM 739 OE1 GLU A 50 -5.460 -0.560 6.921 1.00 0.00 O ATOM 740 OE2 GLU A 50 -7.621 -0.512 6.406 1.00 0.00 O ATOM 0 H GLU A 50 -3.412 3.692 7.749 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.989 3.810 5.446 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.318 1.715 6.558 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.166 2.169 8.023 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.333 1.991 6.915 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.575 1.782 5.349 1.00 0.00 H new ATOM 747 N VAL A 51 -7.253 4.630 5.825 1.00 0.00 N ATOM 748 CA VAL A 51 -8.642 5.079 5.931 1.00 0.00 C ATOM 749 C VAL A 51 -9.480 3.828 6.250 1.00 0.00 C ATOM 750 O VAL A 51 -9.605 2.946 5.385 1.00 0.00 O ATOM 751 CB VAL A 51 -9.131 5.730 4.625 1.00 0.00 C ATOM 752 CG1 VAL A 51 -10.554 6.283 4.793 1.00 0.00 C ATOM 753 CG2 VAL A 51 -8.222 6.878 4.171 1.00 0.00 C ATOM 0 H VAL A 51 -6.972 4.445 4.862 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.737 5.837 6.708 1.00 0.00 H new ATOM 0 HB VAL A 51 -9.113 4.946 3.868 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -10.880 6.739 3.858 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.231 5.471 5.056 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -10.562 7.033 5.584 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.609 7.304 3.246 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.195 7.648 4.942 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.214 6.499 4.002 1.00 0.00 H new ATOM 763 N PRO A 52 -10.014 3.693 7.481 1.00 0.00 N ATOM 764 CA PRO A 52 -10.635 2.454 7.936 1.00 0.00 C ATOM 765 C PRO A 52 -11.881 2.101 7.119 1.00 0.00 C ATOM 766 O PRO A 52 -12.488 2.951 6.469 1.00 0.00 O ATOM 767 CB PRO A 52 -10.946 2.667 9.422 1.00 0.00 C ATOM 768 CG PRO A 52 -11.091 4.182 9.541 1.00 0.00 C ATOM 769 CD PRO A 52 -10.071 4.701 8.530 1.00 0.00 C ATOM 0 HA PRO A 52 -9.970 1.601 7.797 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -11.859 2.152 9.719 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.146 2.289 10.058 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -12.102 4.511 9.301 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.873 4.531 10.550 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -10.374 5.668 8.129 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -9.095 4.840 8.994 1.00 0.00 H new ATOM 777 N ASN A 53 -12.250 0.817 7.152 1.00 0.00 N ATOM 778 CA ASN A 53 -13.332 0.197 6.383 1.00 0.00 C ATOM 779 C ASN A 53 -13.178 0.259 4.847 1.00 0.00 C ATOM 780 O ASN A 53 -14.016 -0.311 4.152 1.00 0.00 O ATOM 781 CB ASN A 53 -14.691 0.740 6.865 1.00 0.00 C ATOM 782 CG ASN A 53 -14.861 0.625 8.371 1.00 0.00 C ATOM 783 OD1 ASN A 53 -14.772 -0.447 8.947 1.00 0.00 O ATOM 784 ND2 ASN A 53 -15.091 1.727 9.058 1.00 0.00 N ATOM 0 H ASN A 53 -11.773 0.144 7.752 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.275 -0.872 6.588 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -14.787 1.785 6.570 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -15.494 0.194 6.369 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -15.195 1.684 10.072 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -15.165 2.623 8.576 1.00 0.00 H new ATOM 791 N THR A 54 -12.110 0.861 4.293 1.00 0.00 N ATOM 792 CA THR A 54 -11.812 0.750 2.854 1.00 0.00 C ATOM 793 C THR A 54 -11.329 -0.656 2.511 1.00 0.00 C ATOM 794 O THR A 54 -11.594 -1.124 1.406 1.00 0.00 O ATOM 795 CB THR A 54 -10.795 1.794 2.348 1.00 0.00 C ATOM 796 OG1 THR A 54 -9.581 1.760 3.076 1.00 0.00 O ATOM 797 CG2 THR A 54 -11.386 3.201 2.457 1.00 0.00 C ATOM 0 H THR A 54 -11.442 1.426 4.817 1.00 0.00 H new ATOM 0 HA THR A 54 -12.751 0.956 2.340 1.00 0.00 H new ATOM 0 HB THR A 54 -10.581 1.545 1.309 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.644 2.363 3.846 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.660 3.930 2.097 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.292 3.263 1.854 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.628 3.414 3.498 1.00 0.00 H new ATOM 805 N ARG A 55 -10.685 -1.344 3.468 1.00 0.00 N ATOM 806 CA ARG A 55 -10.043 -2.653 3.337 1.00 0.00 C ATOM 807 C ARG A 55 -10.875 -3.682 2.548 1.00 0.00 C ATOM 808 O ARG A 55 -11.711 -4.396 3.107 1.00 0.00 O ATOM 809 CB ARG A 55 -9.574 -3.186 4.705 1.00 0.00 C ATOM 810 CG ARG A 55 -10.682 -3.277 5.775 1.00 0.00 C ATOM 811 CD ARG A 55 -10.720 -4.635 6.493 1.00 0.00 C ATOM 812 NE ARG A 55 -11.201 -5.699 5.597 1.00 0.00 N ATOM 813 CZ ARG A 55 -11.660 -6.896 5.946 1.00 0.00 C ATOM 814 NH1 ARG A 55 -11.691 -7.270 7.203 1.00 0.00 N ATOM 815 NH2 ARG A 55 -12.107 -7.745 5.046 1.00 0.00 N ATOM 0 H ARG A 55 -10.596 -0.972 4.414 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.155 -2.496 2.725 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.141 -4.176 4.565 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -8.779 -2.540 5.078 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.532 -2.488 6.512 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.648 -3.095 5.305 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.723 -4.885 6.856 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.370 -4.570 7.366 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.180 -5.495 4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.359 -6.638 7.932 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.047 -8.193 7.452 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.106 -7.489 4.059 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.455 -8.659 5.336 1.00 0.00 H new ATOM 829 N SER A 56 -10.610 -3.808 1.248 1.00 0.00 N ATOM 830 CA SER A 56 -11.403 -4.571 0.268 1.00 0.00 C ATOM 831 C SER A 56 -10.548 -5.597 -0.483 1.00 0.00 C ATOM 832 O SER A 56 -9.338 -5.432 -0.569 1.00 0.00 O ATOM 833 CB SER A 56 -12.043 -3.626 -0.756 1.00 0.00 C ATOM 834 OG SER A 56 -12.879 -2.662 -0.150 1.00 0.00 O ATOM 0 H SER A 56 -9.798 -3.361 0.823 1.00 0.00 H new ATOM 0 HA SER A 56 -12.175 -5.099 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.259 -3.120 -1.319 1.00 0.00 H new ATOM 0 HB3 SER A 56 -12.624 -4.209 -1.471 1.00 0.00 H new ATOM 0 HG SER A 56 -12.346 -1.880 0.103 1.00 0.00 H new ATOM 840 N ARG A 57 -11.184 -6.590 -1.126 1.00 0.00 N ATOM 841 CA ARG A 57 -10.613 -7.640 -1.999 1.00 0.00 C ATOM 842 C ARG A 57 -10.157 -7.089 -3.372 1.00 0.00 C ATOM 843 O ARG A 57 -10.024 -7.823 -4.349 1.00 0.00 O ATOM 844 CB ARG A 57 -11.645 -8.788 -2.161 1.00 0.00 C ATOM 845 CG ARG A 57 -11.657 -9.868 -1.061 1.00 0.00 C ATOM 846 CD ARG A 57 -12.412 -9.513 0.226 1.00 0.00 C ATOM 847 NE ARG A 57 -11.582 -8.719 1.138 1.00 0.00 N ATOM 848 CZ ARG A 57 -11.952 -7.650 1.819 1.00 0.00 C ATOM 849 NH1 ARG A 57 -13.194 -7.236 1.889 1.00 0.00 N ATOM 850 NH2 ARG A 57 -11.052 -6.938 2.438 1.00 0.00 N ATOM 0 H ARG A 57 -12.196 -6.691 -1.045 1.00 0.00 H new ATOM 0 HA ARG A 57 -9.713 -8.028 -1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -12.640 -8.346 -2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -11.462 -9.278 -3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -12.095 -10.776 -1.476 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -10.625 -10.103 -0.800 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -13.315 -8.956 -0.023 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -12.730 -10.428 0.726 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.617 -9.025 1.259 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -13.930 -7.747 1.402 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -13.424 -6.403 2.430 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -10.069 -7.208 2.394 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -11.331 -6.111 2.966 1.00 0.00 H new ATOM 864 N GLY A 58 -9.969 -5.774 -3.455 1.00 0.00 N ATOM 865 CA GLY A 58 -9.562 -5.051 -4.657 1.00 0.00 C ATOM 866 C GLY A 58 -9.468 -3.538 -4.449 1.00 0.00 C ATOM 867 O GLY A 58 -9.698 -3.031 -3.350 1.00 0.00 O ATOM 0 H GLY A 58 -10.102 -5.158 -2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.594 -5.426 -4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.274 -5.258 -5.456 1.00 0.00 H new ATOM 871 N HIS A 59 -9.103 -2.832 -5.525 1.00 0.00 N ATOM 872 CA HIS A 59 -8.868 -1.385 -5.570 1.00 0.00 C ATOM 873 C HIS A 59 -10.131 -0.547 -5.282 1.00 0.00 C ATOM 874 O HIS A 59 -11.257 -1.028 -5.411 1.00 0.00 O ATOM 875 CB HIS A 59 -8.323 -1.017 -6.964 1.00 0.00 C ATOM 876 CG HIS A 59 -7.325 -1.990 -7.550 1.00 0.00 C ATOM 877 ND1 HIS A 59 -7.488 -2.693 -8.723 1.00 0.00 N ATOM 878 CD2 HIS A 59 -6.120 -2.361 -7.013 1.00 0.00 C ATOM 879 CE1 HIS A 59 -6.403 -3.469 -8.888 1.00 0.00 C ATOM 880 NE2 HIS A 59 -5.546 -3.302 -7.870 1.00 0.00 N ATOM 0 H HIS A 59 -8.956 -3.276 -6.432 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.152 -1.150 -4.783 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -9.164 -0.928 -7.652 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -7.854 -0.035 -6.904 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -5.692 -1.992 -6.093 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -6.244 -4.134 -9.724 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -4.649 -3.771 -7.746 1.00 0.00 H new ATOM 888 N HIS A 60 -9.943 0.741 -4.964 1.00 0.00 N ATOM 889 CA HIS A 60 -11.024 1.718 -4.779 1.00 0.00 C ATOM 890 C HIS A 60 -10.540 3.161 -5.023 1.00 0.00 C ATOM 891 O HIS A 60 -9.343 3.450 -4.997 1.00 0.00 O ATOM 892 CB HIS A 60 -11.693 1.549 -3.394 1.00 0.00 C ATOM 893 CG HIS A 60 -10.862 0.848 -2.347 1.00 0.00 C ATOM 894 ND1 HIS A 60 -11.112 -0.396 -1.818 1.00 0.00 N ATOM 895 CD2 HIS A 60 -9.672 1.274 -1.828 1.00 0.00 C ATOM 896 CE1 HIS A 60 -10.084 -0.695 -1.008 1.00 0.00 C ATOM 897 NE2 HIS A 60 -9.186 0.293 -0.978 1.00 0.00 N ATOM 0 H HIS A 60 -9.015 1.141 -4.825 1.00 0.00 H new ATOM 0 HA HIS A 60 -11.786 1.518 -5.533 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -11.961 2.536 -3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -12.622 0.995 -3.525 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -11.926 -0.982 -2.006 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.191 2.217 -2.044 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -9.995 -1.616 -0.452 1.00 0.00 H new ATOM 905 N ASN A 61 -11.490 4.073 -5.261 1.00 0.00 N ATOM 906 CA ASN A 61 -11.281 5.444 -5.720 1.00 0.00 C ATOM 907 C ASN A 61 -10.973 6.384 -4.544 1.00 0.00 C ATOM 908 O ASN A 61 -11.780 7.232 -4.168 1.00 0.00 O ATOM 909 CB ASN A 61 -12.502 5.898 -6.542 1.00 0.00 C ATOM 910 CG ASN A 61 -12.729 5.040 -7.779 1.00 0.00 C ATOM 911 OD1 ASN A 61 -11.811 4.691 -8.501 1.00 0.00 O ATOM 912 ND2 ASN A 61 -13.961 4.665 -8.059 1.00 0.00 N ATOM 0 H ASN A 61 -12.479 3.858 -5.130 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.406 5.482 -6.369 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -13.391 5.864 -5.913 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -12.365 6.936 -6.845 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -14.144 4.085 -8.878 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -14.732 4.955 -7.457 1.00 0.00 H new ATOM 919 N CYS A 62 -9.804 6.184 -3.937 1.00 0.00 N ATOM 920 CA CYS A 62 -9.393 6.815 -2.685 1.00 0.00 C ATOM 921 C CYS A 62 -9.497 8.347 -2.665 1.00 0.00 C ATOM 922 O CYS A 62 -8.825 9.046 -3.430 1.00 0.00 O ATOM 923 CB CYS A 62 -7.971 6.362 -2.343 1.00 0.00 C ATOM 924 SG CYS A 62 -7.870 4.586 -2.060 1.00 0.00 S ATOM 0 H CYS A 62 -9.094 5.557 -4.316 1.00 0.00 H new ATOM 0 HA CYS A 62 -10.102 6.485 -1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.299 6.637 -3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.628 6.890 -1.453 1.00 0.00 H new ATOM 929 N SER A 63 -10.265 8.874 -1.704 1.00 0.00 N ATOM 930 CA SER A 63 -10.521 10.294 -1.409 1.00 0.00 C ATOM 931 C SER A 63 -9.310 11.118 -0.941 1.00 0.00 C ATOM 932 O SER A 63 -9.453 12.195 -0.371 1.00 0.00 O ATOM 933 CB SER A 63 -11.678 10.375 -0.398 1.00 0.00 C ATOM 934 OG SER A 63 -11.491 9.465 0.675 1.00 0.00 O ATOM 0 H SER A 63 -10.768 8.268 -1.056 1.00 0.00 H new ATOM 0 HA SER A 63 -10.782 10.762 -2.358 1.00 0.00 H new ATOM 0 HB2 SER A 63 -11.752 11.390 -0.008 1.00 0.00 H new ATOM 0 HB3 SER A 63 -12.620 10.158 -0.902 1.00 0.00 H new ATOM 0 HG SER A 63 -10.749 9.770 1.237 1.00 0.00 H new ATOM 940 N GLU A 64 -8.108 10.610 -1.197 1.00 0.00 N ATOM 941 CA GLU A 64 -6.804 11.219 -0.902 1.00 0.00 C ATOM 942 C GLU A 64 -5.931 11.352 -2.160 1.00 0.00 C ATOM 943 O GLU A 64 -4.752 11.682 -2.094 1.00 0.00 O ATOM 944 CB GLU A 64 -6.078 10.454 0.229 1.00 0.00 C ATOM 945 CG GLU A 64 -6.860 10.299 1.545 1.00 0.00 C ATOM 946 CD GLU A 64 -8.056 9.347 1.447 1.00 0.00 C ATOM 947 OE1 GLU A 64 -7.884 8.238 0.892 1.00 0.00 O ATOM 948 OE2 GLU A 64 -9.158 9.752 1.886 1.00 0.00 O ATOM 0 H GLU A 64 -8.007 9.700 -1.647 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.989 12.233 -0.547 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -5.821 9.460 -0.138 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.140 10.967 0.444 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.183 9.937 2.319 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.214 11.279 1.864 1.00 0.00 H new ATOM 955 N SER A 65 -6.546 11.104 -3.316 1.00 0.00 N ATOM 956 CA SER A 65 -5.952 11.083 -4.653 1.00 0.00 C ATOM 957 C SER A 65 -5.345 12.442 -5.005 1.00 0.00 C ATOM 958 O SER A 65 -4.882 12.652 -6.124 1.00 0.00 O ATOM 959 CB SER A 65 -6.995 10.654 -5.694 1.00 0.00 C ATOM 960 OG SER A 65 -7.369 9.303 -5.493 1.00 0.00 O ATOM 0 H SER A 65 -7.544 10.898 -3.345 1.00 0.00 H new ATOM 0 HA SER A 65 -5.144 10.352 -4.659 1.00 0.00 H new ATOM 0 HB2 SER A 65 -7.874 11.295 -5.623 1.00 0.00 H new ATOM 0 HB3 SER A 65 -6.589 10.780 -6.698 1.00 0.00 H new ATOM 0 HG SER A 65 -7.914 9.232 -4.682 1.00 0.00 H new TER 966 SER A 65