USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 443 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 47 ASN : amide:sc= 1.35 K(o=2.6,f=-8.3!) USER MOD Set 1.2: A 49 THR OG1 : rot 105:sc= 1.25 USER MOD Set 2.1: A 3 LYS NZ :NH3+ -175:sc= 1.19 (180deg=0.662) USER MOD Set 2.2: A 29 TYR OH : rot -164:sc= 1.75 USER MOD Set 3.1: A 2 THR OG1 : rot 141:sc= 2.03 USER MOD Set 3.2: A 5 GLN : amide:sc= 1.06 K(o=3.1,f=1.1) USER MOD Single : A 1 LEU N :NH3+ -131:sc= -0.0507 (180deg=-1.88!) USER MOD Single : A 9 SER OG : rot 68:sc= 1.09 USER MOD Single : A 10 HIS : no HD1:sc= -0.0118 X(o=-0.012,f=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.674 K(o=0.67,f=-3.4!) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00771 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0.34 (180deg=0.34) USER MOD Single : A 26 ASN : amide:sc= 0.135 K(o=0.13,f=-3.7!) USER MOD Single : A 28 ASN : amide:sc= 0.889 K(o=0.89,f=-0.5) 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 27:sc= 1.29 USER MOD Single : A 37 SER OG : rot 122:sc= 1.55 USER MOD Single : A 40 TYR OH : rot 180:sc= 0.219 USER MOD Single : A 53 ASN : amide:sc= 0.524 K(o=0.52,f=-0.0079) USER MOD Single : A 54 THR OG1 : rot -75:sc= 2.07 USER MOD Single : A 56 SER OG : rot 180:sc=-0.00586 USER MOD Single : A 59 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.36) USER MOD Single : A 60 HIS : no HE2:sc= -1.84 K(o=-1.8,f=-4.1!) USER MOD Single : A 61 ASN : amide:sc= -0.0104 K(o=-0.01,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 15.412 9.723 -0.355 1.00 0.00 N ATOM 2 CA LEU A 1 14.306 8.815 -0.079 1.00 0.00 C ATOM 3 C LEU A 1 13.349 9.436 0.959 1.00 0.00 C ATOM 4 O LEU A 1 13.556 10.547 1.444 1.00 0.00 O ATOM 5 CB LEU A 1 14.853 7.436 0.363 1.00 0.00 C ATOM 6 CG LEU A 1 15.252 6.498 -0.796 1.00 0.00 C ATOM 7 CD1 LEU A 1 16.541 6.918 -1.508 1.00 0.00 C ATOM 8 CD2 LEU A 1 15.446 5.077 -0.254 1.00 0.00 C ATOM 0 H1 LEU A 1 15.529 9.825 -1.383 1.00 0.00 H new ATOM 0 H2 LEU A 1 15.211 10.653 0.064 1.00 0.00 H new ATOM 0 H3 LEU A 1 16.287 9.340 0.057 1.00 0.00 H new ATOM 0 HA LEU A 1 13.725 8.656 -0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 1 15.723 7.593 1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 1 14.097 6.939 0.971 1.00 0.00 H new ATOM 0 HG LEU A 1 14.443 6.549 -1.525 1.00 0.00 H new ATOM 0 HD11 LEU A 1 16.760 6.213 -2.310 1.00 0.00 H new ATOM 0 HD12 LEU A 1 16.417 7.917 -1.926 1.00 0.00 H new ATOM 0 HD13 LEU A 1 17.365 6.923 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 1 15.728 4.412 -1.070 1.00 0.00 H new ATOM 0 HD22 LEU A 1 16.233 5.080 0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 1 14.515 4.728 0.194 1.00 0.00 H new ATOM 20 N THR A 2 12.281 8.703 1.281 1.00 0.00 N ATOM 21 CA THR A 2 11.246 8.987 2.274 1.00 0.00 C ATOM 22 C THR A 2 10.849 7.678 2.962 1.00 0.00 C ATOM 23 O THR A 2 11.185 6.605 2.462 1.00 0.00 O ATOM 24 CB THR A 2 9.992 9.586 1.613 1.00 0.00 C ATOM 25 OG1 THR A 2 9.540 8.711 0.597 1.00 0.00 O ATOM 26 CG2 THR A 2 10.219 10.974 1.016 1.00 0.00 C ATOM 0 H THR A 2 12.104 7.816 0.810 1.00 0.00 H new ATOM 0 HA THR A 2 11.644 9.705 2.991 1.00 0.00 H new ATOM 0 HB THR A 2 9.246 9.701 2.400 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.560 8.681 0.603 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.293 11.333 0.568 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.532 11.661 1.802 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.994 10.919 0.252 1.00 0.00 H new ATOM 34 N LYS A 3 10.076 7.737 4.057 1.00 0.00 N ATOM 35 CA LYS A 3 9.612 6.552 4.799 1.00 0.00 C ATOM 36 C LYS A 3 8.941 5.505 3.894 1.00 0.00 C ATOM 37 O LYS A 3 9.225 4.314 4.017 1.00 0.00 O ATOM 38 CB LYS A 3 8.693 7.014 5.942 1.00 0.00 C ATOM 39 CG LYS A 3 8.383 5.889 6.944 1.00 0.00 C ATOM 40 CD LYS A 3 7.593 6.390 8.165 1.00 0.00 C ATOM 41 CE LYS A 3 6.212 6.970 7.829 1.00 0.00 C ATOM 42 NZ LYS A 3 5.262 5.930 7.390 1.00 0.00 N ATOM 0 H LYS A 3 9.751 8.617 4.457 1.00 0.00 H new ATOM 0 HA LYS A 3 10.478 6.041 5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.163 7.845 6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.759 7.390 5.523 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.813 5.107 6.442 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.317 5.438 7.279 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.467 5.564 8.865 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.181 7.153 8.675 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.811 7.479 8.705 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.316 7.719 7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.371 6.377 7.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.668 5.404 6.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.076 5.275 8.176 1.00 0.00 H new ATOM 56 N CYS A 4 8.139 5.965 2.926 1.00 0.00 N ATOM 57 CA CYS A 4 7.586 5.125 1.868 1.00 0.00 C ATOM 58 C CYS A 4 8.694 4.454 1.045 1.00 0.00 C ATOM 59 O CYS A 4 8.807 3.233 1.052 1.00 0.00 O ATOM 60 CB CYS A 4 6.623 5.944 0.997 1.00 0.00 C ATOM 61 SG CYS A 4 5.621 4.909 -0.095 1.00 0.00 S ATOM 0 H CYS A 4 7.855 6.942 2.859 1.00 0.00 H new ATOM 0 HA CYS A 4 7.016 4.316 2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.966 6.529 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.195 6.652 0.397 1.00 0.00 H new ATOM 66 N GLN A 5 9.538 5.241 0.364 1.00 0.00 N ATOM 67 CA GLN A 5 10.600 4.730 -0.513 1.00 0.00 C ATOM 68 C GLN A 5 11.616 3.843 0.227 1.00 0.00 C ATOM 69 O GLN A 5 12.147 2.899 -0.360 1.00 0.00 O ATOM 70 CB GLN A 5 11.313 5.908 -1.190 1.00 0.00 C ATOM 71 CG GLN A 5 10.391 6.688 -2.142 1.00 0.00 C ATOM 72 CD GLN A 5 11.056 7.975 -2.613 1.00 0.00 C ATOM 73 OE1 GLN A 5 11.621 8.055 -3.689 1.00 0.00 O ATOM 74 NE2 GLN A 5 11.018 9.020 -1.812 1.00 0.00 N ATOM 0 H GLN A 5 9.502 6.259 0.407 1.00 0.00 H new ATOM 0 HA GLN A 5 10.127 4.096 -1.262 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.696 6.584 -0.426 1.00 0.00 H new ATOM 0 HB3 GLN A 5 12.173 5.536 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.142 6.067 -3.003 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.454 6.922 -1.636 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.545 8.955 -0.911 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.461 9.895 -2.093 1.00 0.00 H new ATOM 83 N GLU A 6 11.861 4.103 1.516 1.00 0.00 N ATOM 84 CA GLU A 6 12.627 3.246 2.419 1.00 0.00 C ATOM 85 C GLU A 6 11.945 1.890 2.576 1.00 0.00 C ATOM 86 O GLU A 6 12.546 0.876 2.241 1.00 0.00 O ATOM 87 CB GLU A 6 12.780 3.927 3.784 1.00 0.00 C ATOM 88 CG GLU A 6 13.792 5.080 3.754 1.00 0.00 C ATOM 89 CD GLU A 6 13.746 5.887 5.051 1.00 0.00 C ATOM 90 OE1 GLU A 6 14.344 5.416 6.042 1.00 0.00 O ATOM 91 OE2 GLU A 6 13.104 6.962 5.036 1.00 0.00 O ATOM 0 H GLU A 6 11.517 4.948 1.973 1.00 0.00 H new ATOM 0 HA GLU A 6 13.617 3.085 1.992 1.00 0.00 H new ATOM 0 HB2 GLU A 6 11.811 4.306 4.108 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.096 3.189 4.521 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.796 4.683 3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.579 5.733 2.908 1.00 0.00 H new ATOM 98 N GLU A 7 10.688 1.848 3.032 1.00 0.00 N ATOM 99 CA GLU A 7 9.956 0.584 3.157 1.00 0.00 C ATOM 100 C GLU A 7 9.841 -0.166 1.823 1.00 0.00 C ATOM 101 O GLU A 7 9.993 -1.383 1.813 1.00 0.00 O ATOM 102 CB GLU A 7 8.562 0.807 3.751 1.00 0.00 C ATOM 103 CG GLU A 7 8.601 1.123 5.252 1.00 0.00 C ATOM 104 CD GLU A 7 7.197 1.120 5.863 1.00 0.00 C ATOM 105 OE1 GLU A 7 6.277 1.669 5.211 1.00 0.00 O ATOM 106 OE2 GLU A 7 7.059 0.573 6.978 1.00 0.00 O ATOM 0 H GLU A 7 10.159 2.671 3.319 1.00 0.00 H new ATOM 0 HA GLU A 7 10.538 -0.038 3.836 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.074 1.627 3.224 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.955 -0.083 3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.223 0.388 5.763 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.065 2.097 5.408 1.00 0.00 H new ATOM 113 N VAL A 8 9.626 0.535 0.704 1.00 0.00 N ATOM 114 CA VAL A 8 9.588 -0.062 -0.641 1.00 0.00 C ATOM 115 C VAL A 8 10.959 -0.602 -1.076 1.00 0.00 C ATOM 116 O VAL A 8 11.037 -1.586 -1.809 1.00 0.00 O ATOM 117 CB VAL A 8 9.041 0.949 -1.668 1.00 0.00 C ATOM 118 CG1 VAL A 8 8.995 0.404 -3.104 1.00 0.00 C ATOM 119 CG2 VAL A 8 7.588 1.301 -1.335 1.00 0.00 C ATOM 0 H VAL A 8 9.472 1.543 0.704 1.00 0.00 H new ATOM 0 HA VAL A 8 8.911 -0.915 -0.598 1.00 0.00 H new ATOM 0 HB VAL A 8 9.720 1.800 -1.613 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.600 1.170 -3.771 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.001 0.130 -3.422 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.352 -0.475 -3.139 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.210 2.016 -2.066 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.979 0.397 -1.363 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.539 1.741 -0.339 1.00 0.00 H new ATOM 129 N SER A 9 12.045 0.024 -0.615 1.00 0.00 N ATOM 130 CA SER A 9 13.415 -0.477 -0.787 1.00 0.00 C ATOM 131 C SER A 9 13.704 -1.696 0.102 1.00 0.00 C ATOM 132 O SER A 9 14.320 -2.654 -0.355 1.00 0.00 O ATOM 133 CB SER A 9 14.444 0.623 -0.487 1.00 0.00 C ATOM 134 OG SER A 9 14.219 1.767 -1.286 1.00 0.00 O ATOM 0 H SER A 9 11.999 0.906 -0.104 1.00 0.00 H new ATOM 0 HA SER A 9 13.502 -0.785 -1.829 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.391 0.896 0.567 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.449 0.243 -0.667 1.00 0.00 H new ATOM 0 HG SER A 9 13.379 2.194 -1.017 1.00 0.00 H new ATOM 140 N HIS A 10 13.288 -1.659 1.375 1.00 0.00 N ATOM 141 CA HIS A 10 13.553 -2.702 2.373 1.00 0.00 C ATOM 142 C HIS A 10 12.661 -3.943 2.211 1.00 0.00 C ATOM 143 O HIS A 10 13.119 -5.053 2.473 1.00 0.00 O ATOM 144 CB HIS A 10 13.387 -2.113 3.782 1.00 0.00 C ATOM 145 CG HIS A 10 14.277 -0.927 4.079 1.00 0.00 C ATOM 146 ND1 HIS A 10 15.541 -0.699 3.579 1.00 0.00 N ATOM 147 CD2 HIS A 10 13.949 0.141 4.870 1.00 0.00 C ATOM 148 CE1 HIS A 10 15.956 0.490 4.056 1.00 0.00 C ATOM 149 NE2 HIS A 10 15.020 1.037 4.844 1.00 0.00 N ATOM 0 H HIS A 10 12.743 -0.882 1.748 1.00 0.00 H new ATOM 0 HA HIS A 10 14.578 -3.040 2.218 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.348 -1.813 3.916 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.590 -2.895 4.514 1.00 0.00 H new ATOM 0 HD2 HIS A 10 13.026 0.268 5.417 1.00 0.00 H new ATOM 0 HE1 HIS A 10 16.912 0.941 3.834 1.00 0.00 H new ATOM 0 HE2 HIS A 10 15.078 1.932 5.330 1.00 0.00 H new ATOM 157 N ILE A 11 11.410 -3.768 1.771 1.00 0.00 N ATOM 158 CA ILE A 11 10.473 -4.834 1.410 1.00 0.00 C ATOM 159 C ILE A 11 10.504 -4.956 -0.123 1.00 0.00 C ATOM 160 O ILE A 11 9.915 -4.108 -0.792 1.00 0.00 O ATOM 161 CB ILE A 11 9.040 -4.534 1.920 1.00 0.00 C ATOM 162 CG1 ILE A 11 9.001 -4.276 3.446 1.00 0.00 C ATOM 163 CG2 ILE A 11 8.122 -5.718 1.555 1.00 0.00 C ATOM 164 CD1 ILE A 11 7.667 -3.698 3.935 1.00 0.00 C ATOM 0 H ILE A 11 11.007 -2.839 1.652 1.00 0.00 H new ATOM 0 HA ILE A 11 10.768 -5.773 1.879 1.00 0.00 H new ATOM 0 HB ILE A 11 8.691 -3.621 1.437 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.196 -5.212 3.970 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.805 -3.589 3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.111 -5.517 1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.108 -5.848 0.473 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.497 -6.627 2.024 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.711 -3.543 5.013 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.479 -2.746 3.439 1.00 0.00 H new ATOM 0 HD13 ILE A 11 6.861 -4.394 3.701 1.00 0.00 H new ATOM 176 N PRO A 12 11.202 -5.948 -0.707 1.00 0.00 N ATOM 177 CA PRO A 12 11.307 -6.093 -2.158 1.00 0.00 C ATOM 178 C PRO A 12 10.015 -6.645 -2.780 1.00 0.00 C ATOM 179 O PRO A 12 9.126 -7.138 -2.087 1.00 0.00 O ATOM 180 CB PRO A 12 12.479 -7.063 -2.356 1.00 0.00 C ATOM 181 CG PRO A 12 12.366 -7.979 -1.139 1.00 0.00 C ATOM 182 CD PRO A 12 11.941 -7.010 -0.037 1.00 0.00 C ATOM 0 HA PRO A 12 11.467 -5.134 -2.651 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.392 -7.618 -3.290 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.436 -6.542 -2.383 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.630 -8.768 -1.292 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.313 -8.466 -0.908 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.320 -7.510 0.706 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.808 -6.611 0.489 1.00 0.00 H new ATOM 190 N ALA A 13 9.961 -6.668 -4.119 1.00 0.00 N ATOM 191 CA ALA A 13 8.898 -7.317 -4.892 1.00 0.00 C ATOM 192 C ALA A 13 8.718 -8.813 -4.550 1.00 0.00 C ATOM 193 O ALA A 13 7.631 -9.366 -4.720 1.00 0.00 O ATOM 194 CB ALA A 13 9.197 -7.126 -6.382 1.00 0.00 C ATOM 0 H ALA A 13 10.670 -6.227 -4.705 1.00 0.00 H new ATOM 0 HA ALA A 13 7.952 -6.845 -4.628 1.00 0.00 H new ATOM 0 HB1 ALA A 13 8.416 -7.603 -6.974 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.229 -6.061 -6.613 1.00 0.00 H new ATOM 0 HB3 ALA A 13 10.160 -7.578 -6.621 1.00 0.00 H new ATOM 200 N VAL A 14 9.757 -9.464 -4.012 1.00 0.00 N ATOM 201 CA VAL A 14 9.704 -10.813 -3.437 1.00 0.00 C ATOM 202 C VAL A 14 9.039 -10.749 -2.051 1.00 0.00 C ATOM 203 O VAL A 14 9.681 -10.931 -1.020 1.00 0.00 O ATOM 204 CB VAL A 14 11.103 -11.475 -3.405 1.00 0.00 C ATOM 205 CG1 VAL A 14 10.999 -12.968 -3.048 1.00 0.00 C ATOM 206 CG2 VAL A 14 11.809 -11.388 -4.768 1.00 0.00 C ATOM 0 H VAL A 14 10.689 -9.052 -3.964 1.00 0.00 H new ATOM 0 HA VAL A 14 9.094 -11.454 -4.074 1.00 0.00 H new ATOM 0 HB VAL A 14 11.674 -10.933 -2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.996 -13.409 -3.032 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.539 -13.076 -2.066 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.388 -13.478 -3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.787 -11.864 -4.702 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.208 -11.896 -5.522 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.933 -10.342 -5.047 1.00 0.00 H new ATOM 216 N HIS A 15 7.725 -10.501 -2.047 1.00 0.00 N ATOM 217 CA HIS A 15 6.869 -10.505 -0.853 1.00 0.00 C ATOM 218 C HIS A 15 5.663 -11.487 -0.887 1.00 0.00 C ATOM 219 O HIS A 15 4.689 -11.224 -0.175 1.00 0.00 O ATOM 220 CB HIS A 15 6.444 -9.053 -0.552 1.00 0.00 C ATOM 221 CG HIS A 15 5.423 -8.487 -1.511 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.055 -8.535 -1.363 1.00 0.00 N ATOM 223 CD2 HIS A 15 5.687 -7.804 -2.665 1.00 0.00 C ATOM 224 CE1 HIS A 15 3.510 -7.891 -2.409 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.466 -7.429 -3.229 1.00 0.00 N ATOM 0 H HIS A 15 7.210 -10.285 -2.901 1.00 0.00 H new ATOM 0 HA HIS A 15 7.468 -10.905 -0.035 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.038 -9.009 0.459 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.330 -8.418 -0.568 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.547 -8.979 -0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.666 -7.592 -3.069 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.449 -7.763 -2.568 1.00 0.00 H new ATOM 233 N PRO A 16 5.653 -12.606 -1.654 1.00 0.00 N ATOM 234 CA PRO A 16 4.467 -13.459 -1.799 1.00 0.00 C ATOM 235 C PRO A 16 4.030 -14.076 -0.460 1.00 0.00 C ATOM 236 O PRO A 16 4.757 -14.856 0.150 1.00 0.00 O ATOM 237 CB PRO A 16 4.833 -14.520 -2.842 1.00 0.00 C ATOM 238 CG PRO A 16 6.346 -14.647 -2.696 1.00 0.00 C ATOM 239 CD PRO A 16 6.771 -13.219 -2.364 1.00 0.00 C ATOM 0 HA PRO A 16 3.604 -12.879 -2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.329 -15.467 -2.647 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.550 -14.210 -3.848 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.619 -15.345 -1.905 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.813 -15.006 -3.613 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.670 -13.216 -1.748 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.005 -12.663 -3.272 1.00 0.00 H new ATOM 247 N GLY A 17 2.841 -13.681 0.005 1.00 0.00 N ATOM 248 CA GLY A 17 2.274 -14.012 1.320 1.00 0.00 C ATOM 249 C GLY A 17 2.218 -12.807 2.268 1.00 0.00 C ATOM 250 O GLY A 17 1.437 -12.801 3.222 1.00 0.00 O ATOM 0 H GLY A 17 2.217 -13.095 -0.549 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.268 -14.409 1.186 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.870 -14.801 1.779 1.00 0.00 H new ATOM 254 N SER A 18 2.975 -11.747 1.961 1.00 0.00 N ATOM 255 CA SER A 18 3.044 -10.482 2.693 1.00 0.00 C ATOM 256 C SER A 18 2.625 -9.292 1.811 1.00 0.00 C ATOM 257 O SER A 18 2.278 -9.447 0.630 1.00 0.00 O ATOM 258 CB SER A 18 4.458 -10.310 3.262 1.00 0.00 C ATOM 259 OG SER A 18 4.471 -9.263 4.214 1.00 0.00 O ATOM 0 H SER A 18 3.590 -11.752 1.148 1.00 0.00 H new ATOM 0 HA SER A 18 2.334 -10.506 3.520 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.788 -11.239 3.726 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.159 -10.090 2.457 1.00 0.00 H new ATOM 0 HG SER A 18 5.376 -9.160 4.574 1.00 0.00 H new ATOM 265 N PHE A 19 2.621 -8.106 2.420 1.00 0.00 N ATOM 266 CA PHE A 19 2.336 -6.793 1.843 1.00 0.00 C ATOM 267 C PHE A 19 3.635 -6.091 1.410 1.00 0.00 C ATOM 268 O PHE A 19 4.706 -6.368 1.947 1.00 0.00 O ATOM 269 CB PHE A 19 1.605 -5.973 2.926 1.00 0.00 C ATOM 270 CG PHE A 19 1.499 -4.475 2.682 1.00 0.00 C ATOM 271 CD1 PHE A 19 0.700 -3.983 1.635 1.00 0.00 C ATOM 272 CD2 PHE A 19 2.226 -3.571 3.481 1.00 0.00 C ATOM 273 CE1 PHE A 19 0.622 -2.602 1.390 1.00 0.00 C ATOM 274 CE2 PHE A 19 2.141 -2.187 3.242 1.00 0.00 C ATOM 275 CZ PHE A 19 1.337 -1.701 2.198 1.00 0.00 C ATOM 0 H PHE A 19 2.835 -8.034 3.415 1.00 0.00 H new ATOM 0 HA PHE A 19 1.717 -6.891 0.951 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.597 -6.374 3.036 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.116 -6.129 3.876 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.143 -4.671 1.016 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.851 -3.942 4.280 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.012 -2.232 0.579 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.695 -1.498 3.862 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.268 -0.639 2.017 1.00 0.00 H new ATOM 285 N ARG A 20 3.513 -5.134 0.479 1.00 0.00 N ATOM 286 CA ARG A 20 4.556 -4.190 0.077 1.00 0.00 C ATOM 287 C ARG A 20 3.895 -2.832 -0.214 1.00 0.00 C ATOM 288 O ARG A 20 2.902 -2.810 -0.946 1.00 0.00 O ATOM 289 CB ARG A 20 5.290 -4.733 -1.158 1.00 0.00 C ATOM 290 CG ARG A 20 6.477 -3.849 -1.561 1.00 0.00 C ATOM 291 CD ARG A 20 7.119 -4.340 -2.860 1.00 0.00 C ATOM 292 NE ARG A 20 8.426 -3.697 -3.054 1.00 0.00 N ATOM 293 CZ ARG A 20 9.014 -3.343 -4.183 1.00 0.00 C ATOM 294 NH1 ARG A 20 8.447 -3.541 -5.349 1.00 0.00 N ATOM 295 NH2 ARG A 20 10.194 -2.774 -4.139 1.00 0.00 N ATOM 0 H ARG A 20 2.643 -4.994 -0.035 1.00 0.00 H new ATOM 0 HA ARG A 20 5.291 -4.062 0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.644 -5.743 -0.953 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.592 -4.803 -1.992 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.141 -2.820 -1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.220 -3.848 -0.763 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.239 -5.423 -2.828 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.467 -4.116 -3.704 1.00 0.00 H new ATOM 0 HE ARG A 20 8.950 -3.497 -2.202 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.527 -3.979 -5.401 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.926 -3.257 -6.204 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.648 -2.609 -3.240 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.659 -2.496 -5.003 1.00 0.00 H new ATOM 309 N PRO A 21 4.392 -1.713 0.345 1.00 0.00 N ATOM 310 CA PRO A 21 3.838 -0.396 0.056 1.00 0.00 C ATOM 311 C PRO A 21 4.163 0.101 -1.365 1.00 0.00 C ATOM 312 O PRO A 21 4.965 -0.492 -2.085 1.00 0.00 O ATOM 313 CB PRO A 21 4.378 0.527 1.155 1.00 0.00 C ATOM 314 CG PRO A 21 5.669 -0.145 1.620 1.00 0.00 C ATOM 315 CD PRO A 21 5.449 -1.631 1.343 1.00 0.00 C ATOM 0 HA PRO A 21 2.748 -0.420 0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.568 1.530 0.773 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.666 0.628 1.974 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.533 0.236 1.076 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.853 0.038 2.679 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.364 -2.097 0.978 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.164 -2.158 2.254 1.00 0.00 H new ATOM 323 N LYS A 22 3.518 1.208 -1.750 1.00 0.00 N ATOM 324 CA LYS A 22 3.578 1.925 -3.027 1.00 0.00 C ATOM 325 C LYS A 22 3.627 3.441 -2.787 1.00 0.00 C ATOM 326 O LYS A 22 2.967 3.934 -1.869 1.00 0.00 O ATOM 327 CB LYS A 22 2.323 1.560 -3.854 1.00 0.00 C ATOM 328 CG LYS A 22 2.091 0.054 -4.081 1.00 0.00 C ATOM 329 CD LYS A 22 3.241 -0.555 -4.888 1.00 0.00 C ATOM 330 CE LYS A 22 3.135 -2.075 -5.022 1.00 0.00 C ATOM 331 NZ LYS A 22 3.567 -2.757 -3.787 1.00 0.00 N ATOM 0 H LYS A 22 2.875 1.671 -1.108 1.00 0.00 H new ATOM 0 HA LYS A 22 4.479 1.637 -3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.447 1.973 -3.354 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.395 2.049 -4.826 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.005 -0.455 -3.121 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.149 -0.099 -4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.257 -0.108 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.187 -0.303 -4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.105 -2.350 -5.250 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.748 -2.411 -5.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.483 -3.786 -3.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.557 -2.513 -3.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.966 -2.454 -2.994 1.00 0.00 H new ATOM 345 N CYS A 23 4.342 4.196 -3.629 1.00 0.00 N ATOM 346 CA CYS A 23 4.572 5.637 -3.447 1.00 0.00 C ATOM 347 C CYS A 23 4.353 6.432 -4.735 1.00 0.00 C ATOM 348 O CYS A 23 4.438 5.899 -5.839 1.00 0.00 O ATOM 349 CB CYS A 23 6.015 5.886 -2.957 1.00 0.00 C ATOM 350 SG CYS A 23 6.730 4.704 -1.781 1.00 0.00 S ATOM 0 H CYS A 23 4.784 3.820 -4.468 1.00 0.00 H new ATOM 0 HA CYS A 23 3.848 5.978 -2.707 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.664 5.920 -3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.046 6.874 -2.498 1.00 0.00 H new ATOM 355 N ASP A 24 4.084 7.728 -4.571 1.00 0.00 N ATOM 356 CA ASP A 24 3.884 8.691 -5.644 1.00 0.00 C ATOM 357 C ASP A 24 5.166 9.472 -5.992 1.00 0.00 C ATOM 358 O ASP A 24 6.177 9.398 -5.292 1.00 0.00 O ATOM 359 CB ASP A 24 2.703 9.615 -5.286 1.00 0.00 C ATOM 360 CG ASP A 24 2.833 10.297 -3.922 1.00 0.00 C ATOM 361 OD1 ASP A 24 3.950 10.769 -3.611 1.00 0.00 O ATOM 362 OD2 ASP A 24 1.817 10.312 -3.197 1.00 0.00 O ATOM 0 H ASP A 24 3.997 8.149 -3.646 1.00 0.00 H new ATOM 0 HA ASP A 24 3.635 8.146 -6.555 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.609 10.381 -6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.782 9.032 -5.302 1.00 0.00 H new ATOM 367 N GLU A 25 5.112 10.279 -7.060 1.00 0.00 N ATOM 368 CA GLU A 25 6.218 11.144 -7.495 1.00 0.00 C ATOM 369 C GLU A 25 6.611 12.217 -6.464 1.00 0.00 C ATOM 370 O GLU A 25 7.675 12.820 -6.567 1.00 0.00 O ATOM 371 CB GLU A 25 5.914 11.768 -8.875 1.00 0.00 C ATOM 372 CG GLU A 25 4.967 12.989 -8.910 1.00 0.00 C ATOM 373 CD GLU A 25 3.497 12.728 -8.556 1.00 0.00 C ATOM 374 OE1 GLU A 25 3.088 11.544 -8.543 1.00 0.00 O ATOM 375 OE2 GLU A 25 2.798 13.740 -8.320 1.00 0.00 O ATOM 0 H GLU A 25 4.287 10.351 -7.655 1.00 0.00 H new ATOM 0 HA GLU A 25 7.092 10.499 -7.586 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.861 12.063 -9.327 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.486 10.991 -9.509 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.355 13.741 -8.223 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.005 13.421 -9.910 1.00 0.00 H new ATOM 382 N ASN A 26 5.759 12.437 -5.459 1.00 0.00 N ATOM 383 CA ASN A 26 5.951 13.331 -4.322 1.00 0.00 C ATOM 384 C ASN A 26 6.643 12.606 -3.146 1.00 0.00 C ATOM 385 O ASN A 26 6.715 13.154 -2.044 1.00 0.00 O ATOM 386 CB ASN A 26 4.579 13.921 -3.910 1.00 0.00 C ATOM 387 CG ASN A 26 3.578 13.991 -5.058 1.00 0.00 C ATOM 388 OD1 ASN A 26 2.863 13.038 -5.329 1.00 0.00 O ATOM 389 ND2 ASN A 26 3.551 15.064 -5.821 1.00 0.00 N ATOM 0 H ASN A 26 4.857 11.962 -5.419 1.00 0.00 H new ATOM 0 HA ASN A 26 6.614 14.147 -4.610 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.158 13.315 -3.108 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.729 14.923 -3.508 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.935 15.097 -6.634 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.146 15.862 -5.599 1.00 0.00 H new ATOM 396 N GLY A 27 7.088 11.353 -3.337 1.00 0.00 N ATOM 397 CA GLY A 27 7.749 10.518 -2.329 1.00 0.00 C ATOM 398 C GLY A 27 6.843 10.088 -1.169 1.00 0.00 C ATOM 399 O GLY A 27 7.328 9.495 -0.205 1.00 0.00 O ATOM 0 H GLY A 27 6.992 10.878 -4.235 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.143 9.626 -2.816 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.601 11.064 -1.925 1.00 0.00 H new ATOM 403 N ASN A 28 5.548 10.396 -1.233 1.00 0.00 N ATOM 404 CA ASN A 28 4.547 10.042 -0.239 1.00 0.00 C ATOM 405 C ASN A 28 3.917 8.693 -0.612 1.00 0.00 C ATOM 406 O ASN A 28 4.056 8.229 -1.747 1.00 0.00 O ATOM 407 CB ASN A 28 3.521 11.186 -0.163 1.00 0.00 C ATOM 408 CG ASN A 28 4.015 12.373 0.657 1.00 0.00 C ATOM 409 OD1 ASN A 28 3.512 12.650 1.733 1.00 0.00 O ATOM 410 ND2 ASN A 28 5.003 13.122 0.202 1.00 0.00 N ATOM 0 H ASN A 28 5.156 10.922 -2.014 1.00 0.00 H new ATOM 0 HA ASN A 28 4.986 9.920 0.751 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.284 11.522 -1.172 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.596 10.809 0.273 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.333 13.917 0.749 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.436 12.905 -0.696 1.00 0.00 H new ATOM 417 N TYR A 29 3.215 8.064 0.334 1.00 0.00 N ATOM 418 CA TYR A 29 2.494 6.819 0.071 1.00 0.00 C ATOM 419 C TYR A 29 1.376 7.082 -0.937 1.00 0.00 C ATOM 420 O TYR A 29 0.601 8.026 -0.774 1.00 0.00 O ATOM 421 CB TYR A 29 1.941 6.219 1.368 1.00 0.00 C ATOM 422 CG TYR A 29 2.997 5.670 2.311 1.00 0.00 C ATOM 423 CD1 TYR A 29 3.741 6.550 3.121 1.00 0.00 C ATOM 424 CD2 TYR A 29 3.227 4.281 2.395 1.00 0.00 C ATOM 425 CE1 TYR A 29 4.701 6.055 4.015 1.00 0.00 C ATOM 426 CE2 TYR A 29 4.189 3.777 3.293 1.00 0.00 C ATOM 427 CZ TYR A 29 4.923 4.668 4.107 1.00 0.00 C ATOM 428 OH TYR A 29 5.862 4.214 4.975 1.00 0.00 O ATOM 0 H TYR A 29 3.131 8.400 1.293 1.00 0.00 H new ATOM 0 HA TYR A 29 3.186 6.090 -0.352 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.368 6.984 1.891 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.247 5.418 1.115 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.571 7.614 3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.665 3.603 1.770 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.269 6.736 4.632 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.364 2.713 3.359 1.00 0.00 H new ATOM 0 HH TYR A 29 6.086 3.285 4.758 1.00 0.00 H new ATOM 438 N LEU A 30 1.300 6.246 -1.981 1.00 0.00 N ATOM 439 CA LEU A 30 0.240 6.338 -2.983 1.00 0.00 C ATOM 440 C LEU A 30 -1.133 6.233 -2.275 1.00 0.00 C ATOM 441 O LEU A 30 -1.262 5.379 -1.394 1.00 0.00 O ATOM 442 CB LEU A 30 0.393 5.234 -4.052 1.00 0.00 C ATOM 443 CG LEU A 30 0.939 5.743 -5.400 1.00 0.00 C ATOM 444 CD1 LEU A 30 1.365 4.566 -6.278 1.00 0.00 C ATOM 445 CD2 LEU A 30 -0.078 6.581 -6.179 1.00 0.00 C ATOM 0 H LEU A 30 1.968 5.494 -2.151 1.00 0.00 H new ATOM 0 HA LEU A 30 0.311 7.298 -3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.060 4.461 -3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.577 4.765 -4.218 1.00 0.00 H new ATOM 0 HG LEU A 30 1.791 6.379 -5.160 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.749 4.940 -7.227 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.144 3.997 -5.771 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.506 3.921 -6.463 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.365 6.910 -7.119 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.963 5.979 -6.386 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.362 7.451 -5.587 1.00 0.00 H new ATOM 457 N PRO A 31 -2.163 7.028 -2.643 1.00 0.00 N ATOM 458 CA PRO A 31 -3.476 7.034 -1.985 1.00 0.00 C ATOM 459 C PRO A 31 -4.119 5.662 -1.748 1.00 0.00 C ATOM 460 O PRO A 31 -4.807 5.497 -0.744 1.00 0.00 O ATOM 461 CB PRO A 31 -4.361 7.911 -2.877 1.00 0.00 C ATOM 462 CG PRO A 31 -3.368 8.943 -3.396 1.00 0.00 C ATOM 463 CD PRO A 31 -2.117 8.098 -3.630 1.00 0.00 C ATOM 0 HA PRO A 31 -3.357 7.412 -0.970 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.816 7.340 -3.686 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.174 8.373 -2.317 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.716 9.418 -4.313 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.192 9.739 -2.672 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.103 7.694 -4.642 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.214 8.697 -3.513 1.00 0.00 H new ATOM 471 N LEU A 32 -3.870 4.687 -2.632 1.00 0.00 N ATOM 472 CA LEU A 32 -4.235 3.275 -2.496 1.00 0.00 C ATOM 473 C LEU A 32 -2.993 2.440 -2.146 1.00 0.00 C ATOM 474 O LEU A 32 -1.931 2.626 -2.742 1.00 0.00 O ATOM 475 CB LEU A 32 -4.830 2.806 -3.838 1.00 0.00 C ATOM 476 CG LEU A 32 -5.401 1.371 -3.831 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.767 1.293 -3.170 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.544 0.864 -5.261 1.00 0.00 C ATOM 0 H LEU A 32 -3.382 4.875 -3.508 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.965 3.148 -1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.623 3.495 -4.128 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.057 2.870 -4.604 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.702 0.759 -3.261 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.123 0.263 -3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.691 1.629 -2.136 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.468 1.931 -3.708 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.947 -0.149 -5.249 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.220 1.517 -5.813 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.567 0.860 -5.745 1.00 0.00 H new ATOM 490 N GLN A 33 -3.148 1.468 -1.243 1.00 0.00 N ATOM 491 CA GLN A 33 -2.156 0.435 -0.935 1.00 0.00 C ATOM 492 C GLN A 33 -2.837 -0.942 -0.995 1.00 0.00 C ATOM 493 O GLN A 33 -4.016 -1.056 -0.651 1.00 0.00 O ATOM 494 CB GLN A 33 -1.571 0.664 0.466 1.00 0.00 C ATOM 495 CG GLN A 33 -0.908 2.029 0.698 1.00 0.00 C ATOM 496 CD GLN A 33 0.383 2.257 -0.077 1.00 0.00 C ATOM 497 OE1 GLN A 33 1.346 1.516 0.041 1.00 0.00 O ATOM 498 NE2 GLN A 33 0.488 3.323 -0.837 1.00 0.00 N ATOM 0 H GLN A 33 -3.998 1.376 -0.687 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.345 0.480 -1.662 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.370 0.540 1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.834 -0.115 0.663 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.618 2.811 0.430 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.700 2.139 1.762 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.308 3.952 -0.946 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.365 3.522 -1.318 1.00 0.00 H new ATOM 507 N CYS A 34 -2.105 -1.987 -1.407 1.00 0.00 N ATOM 508 CA CYS A 34 -2.679 -3.321 -1.606 1.00 0.00 C ATOM 509 C CYS A 34 -1.776 -4.462 -1.110 1.00 0.00 C ATOM 510 O CYS A 34 -0.635 -4.616 -1.542 1.00 0.00 O ATOM 511 CB CYS A 34 -3.036 -3.529 -3.085 1.00 0.00 C ATOM 512 SG CYS A 34 -4.278 -2.416 -3.806 1.00 0.00 S ATOM 0 H CYS A 34 -1.107 -1.930 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.581 -3.360 -0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.120 -3.437 -3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.390 -4.553 -3.206 1.00 0.00 H new ATOM 517 N TYR A 35 -2.326 -5.315 -0.242 1.00 0.00 N ATOM 518 CA TYR A 35 -1.754 -6.593 0.187 1.00 0.00 C ATOM 519 C TYR A 35 -2.148 -7.646 -0.863 1.00 0.00 C ATOM 520 O TYR A 35 -2.942 -8.558 -0.620 1.00 0.00 O ATOM 521 CB TYR A 35 -2.217 -6.878 1.628 1.00 0.00 C ATOM 522 CG TYR A 35 -1.681 -8.089 2.381 1.00 0.00 C ATOM 523 CD1 TYR A 35 -0.794 -9.016 1.799 1.00 0.00 C ATOM 524 CD2 TYR A 35 -2.090 -8.278 3.719 1.00 0.00 C ATOM 525 CE1 TYR A 35 -0.358 -10.131 2.539 1.00 0.00 C ATOM 526 CE2 TYR A 35 -1.639 -9.386 4.463 1.00 0.00 C ATOM 527 CZ TYR A 35 -0.770 -10.325 3.869 1.00 0.00 C ATOM 528 OH TYR A 35 -0.317 -11.400 4.572 1.00 0.00 O ATOM 0 H TYR A 35 -3.225 -5.124 0.201 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.665 -6.597 0.233 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.980 -5.996 2.224 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.303 -6.966 1.607 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.449 -8.871 0.786 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.757 -7.564 4.178 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.304 -10.849 2.078 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.958 -9.516 5.487 1.00 0.00 H new ATOM 0 HH TYR A 35 0.555 -11.677 4.220 1.00 0.00 H new ATOM 538 N GLY A 36 -1.569 -7.484 -2.062 1.00 0.00 N ATOM 539 CA GLY A 36 -1.897 -8.245 -3.271 1.00 0.00 C ATOM 540 C GLY A 36 -1.818 -9.764 -3.103 1.00 0.00 C ATOM 541 O GLY A 36 -2.617 -10.475 -3.704 1.00 0.00 O ATOM 0 H GLY A 36 -0.834 -6.795 -2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.905 -7.979 -3.591 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.219 -7.944 -4.070 1.00 0.00 H new ATOM 545 N SER A 37 -0.938 -10.253 -2.220 1.00 0.00 N ATOM 546 CA SER A 37 -0.813 -11.664 -1.831 1.00 0.00 C ATOM 547 C SER A 37 -2.124 -12.312 -1.353 1.00 0.00 C ATOM 548 O SER A 37 -2.259 -13.527 -1.454 1.00 0.00 O ATOM 549 CB SER A 37 0.199 -11.789 -0.694 1.00 0.00 C ATOM 550 OG SER A 37 1.474 -11.274 -1.038 1.00 0.00 O ATOM 0 H SER A 37 -0.268 -9.654 -1.738 1.00 0.00 H new ATOM 0 HA SER A 37 -0.499 -12.187 -2.734 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.178 -11.261 0.182 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.298 -12.838 -0.415 1.00 0.00 H new ATOM 0 HG SER A 37 1.723 -10.568 -0.406 1.00 0.00 H new ATOM 556 N ILE A 38 -3.084 -11.521 -0.848 1.00 0.00 N ATOM 557 CA ILE A 38 -4.436 -11.942 -0.471 1.00 0.00 C ATOM 558 C ILE A 38 -5.520 -11.152 -1.235 1.00 0.00 C ATOM 559 O ILE A 38 -6.696 -11.212 -0.882 1.00 0.00 O ATOM 560 CB ILE A 38 -4.610 -11.843 1.060 1.00 0.00 C ATOM 561 CG1 ILE A 38 -4.393 -10.412 1.588 1.00 0.00 C ATOM 562 CG2 ILE A 38 -3.705 -12.851 1.789 1.00 0.00 C ATOM 563 CD1 ILE A 38 -4.907 -10.182 3.013 1.00 0.00 C ATOM 0 H ILE A 38 -2.928 -10.526 -0.685 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.566 -12.985 -0.760 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.647 -12.101 1.276 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.328 -10.183 1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.889 -9.710 0.917 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.850 -12.758 2.865 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.961 -13.863 1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.663 -12.648 1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.715 -9.150 3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.979 -10.376 3.049 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.393 -10.856 3.698 1.00 0.00 H new ATOM 575 N GLY A 39 -5.131 -10.372 -2.254 1.00 0.00 N ATOM 576 CA GLY A 39 -6.014 -9.535 -3.070 1.00 0.00 C ATOM 577 C GLY A 39 -6.510 -8.256 -2.385 1.00 0.00 C ATOM 578 O GLY A 39 -7.294 -7.524 -2.982 1.00 0.00 O ATOM 0 H GLY A 39 -4.154 -10.306 -2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.486 -9.259 -3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.879 -10.128 -3.368 1.00 0.00 H new ATOM 582 N TYR A 40 -6.063 -7.956 -1.160 1.00 0.00 N ATOM 583 CA TYR A 40 -6.659 -6.877 -0.365 1.00 0.00 C ATOM 584 C TYR A 40 -6.119 -5.507 -0.760 1.00 0.00 C ATOM 585 O TYR A 40 -4.942 -5.375 -1.088 1.00 0.00 O ATOM 586 CB TYR A 40 -6.359 -7.066 1.134 1.00 0.00 C ATOM 587 CG TYR A 40 -7.484 -7.677 1.940 1.00 0.00 C ATOM 588 CD1 TYR A 40 -8.053 -8.908 1.562 1.00 0.00 C ATOM 589 CD2 TYR A 40 -7.967 -6.991 3.071 1.00 0.00 C ATOM 590 CE1 TYR A 40 -9.124 -9.444 2.302 1.00 0.00 C ATOM 591 CE2 TYR A 40 -9.034 -7.522 3.815 1.00 0.00 C ATOM 592 CZ TYR A 40 -9.620 -8.740 3.421 1.00 0.00 C ATOM 593 OH TYR A 40 -10.699 -9.206 4.103 1.00 0.00 O ATOM 0 H TYR A 40 -5.294 -8.443 -0.700 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.731 -6.922 -0.558 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -5.476 -7.697 1.235 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -6.109 -6.096 1.564 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.668 -9.441 0.705 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.516 -6.055 3.367 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.564 -10.388 2.016 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -9.403 -6.999 4.685 1.00 0.00 H new ATOM 0 HH TYR A 40 -10.904 -8.599 4.845 1.00 0.00 H new ATOM 603 N CYS A 41 -6.956 -4.476 -0.611 1.00 0.00 N ATOM 604 CA CYS A 41 -6.549 -3.078 -0.699 1.00 0.00 C ATOM 605 C CYS A 41 -7.222 -2.231 0.382 1.00 0.00 C ATOM 606 O CYS A 41 -8.251 -2.603 0.952 1.00 0.00 O ATOM 607 CB CYS A 41 -6.833 -2.481 -2.085 1.00 0.00 C ATOM 608 SG CYS A 41 -6.101 -3.310 -3.525 1.00 0.00 S ATOM 0 H CYS A 41 -7.951 -4.596 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.471 -3.059 -0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.914 -2.457 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.489 -1.447 -2.082 1.00 0.00 H new ATOM 613 N TRP A 42 -6.624 -1.070 0.636 1.00 0.00 N ATOM 614 CA TRP A 42 -7.163 0.016 1.445 1.00 0.00 C ATOM 615 C TRP A 42 -6.602 1.341 0.929 1.00 0.00 C ATOM 616 O TRP A 42 -5.581 1.381 0.235 1.00 0.00 O ATOM 617 CB TRP A 42 -6.808 -0.188 2.921 1.00 0.00 C ATOM 618 CG TRP A 42 -5.345 -0.300 3.214 1.00 0.00 C ATOM 619 CD1 TRP A 42 -4.507 0.720 3.512 1.00 0.00 C ATOM 620 CD2 TRP A 42 -4.528 -1.507 3.193 1.00 0.00 C ATOM 621 NE1 TRP A 42 -3.237 0.214 3.730 1.00 0.00 N ATOM 622 CE2 TRP A 42 -3.192 -1.148 3.530 1.00 0.00 C ATOM 623 CE3 TRP A 42 -4.782 -2.869 2.921 1.00 0.00 C ATOM 624 CZ2 TRP A 42 -2.157 -2.090 3.603 1.00 0.00 C ATOM 625 CZ3 TRP A 42 -3.753 -3.826 2.989 1.00 0.00 C ATOM 626 CH2 TRP A 42 -2.444 -3.441 3.334 1.00 0.00 C ATOM 0 H TRP A 42 -5.701 -0.851 0.262 1.00 0.00 H new ATOM 0 HA TRP A 42 -8.250 0.029 1.365 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.215 0.645 3.495 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -7.304 -1.091 3.276 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -4.785 1.762 3.570 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.434 0.780 4.005 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.782 -3.181 2.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.154 -1.784 3.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.969 -4.862 2.775 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.660 -4.182 3.392 1.00 0.00 H new ATOM 637 N CYS A 43 -7.237 2.442 1.319 1.00 0.00 N ATOM 638 CA CYS A 43 -6.694 3.772 1.093 1.00 0.00 C ATOM 639 C CYS A 43 -5.836 4.190 2.284 1.00 0.00 C ATOM 640 O CYS A 43 -6.069 3.752 3.413 1.00 0.00 O ATOM 641 CB CYS A 43 -7.818 4.787 0.878 1.00 0.00 C ATOM 642 SG CYS A 43 -8.905 4.403 -0.513 1.00 0.00 S ATOM 0 H CYS A 43 -8.138 2.435 1.798 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.077 3.746 0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.417 4.847 1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.378 5.772 0.720 1.00 0.00 H new ATOM 647 N VAL A 44 -4.885 5.090 2.042 1.00 0.00 N ATOM 648 CA VAL A 44 -4.032 5.681 3.074 1.00 0.00 C ATOM 649 C VAL A 44 -3.979 7.203 2.948 1.00 0.00 C ATOM 650 O VAL A 44 -4.254 7.775 1.888 1.00 0.00 O ATOM 651 CB VAL A 44 -2.585 5.138 3.021 1.00 0.00 C ATOM 652 CG1 VAL A 44 -2.508 3.643 3.329 1.00 0.00 C ATOM 653 CG2 VAL A 44 -1.892 5.408 1.681 1.00 0.00 C ATOM 0 H VAL A 44 -4.681 5.436 1.105 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.481 5.402 4.027 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.057 5.688 3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.470 3.314 3.278 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.899 3.457 4.329 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.100 3.090 2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.880 5.003 1.707 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.454 4.931 0.878 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.848 6.483 1.504 1.00 0.00 H new ATOM 663 N PHE A 45 -3.597 7.862 4.039 1.00 0.00 N ATOM 664 CA PHE A 45 -3.197 9.265 4.029 1.00 0.00 C ATOM 665 C PHE A 45 -1.741 9.319 3.497 1.00 0.00 C ATOM 666 O PHE A 45 -1.046 8.301 3.556 1.00 0.00 O ATOM 667 CB PHE A 45 -3.342 9.826 5.453 1.00 0.00 C ATOM 668 CG PHE A 45 -4.787 9.869 5.925 1.00 0.00 C ATOM 669 CD1 PHE A 45 -5.648 10.870 5.441 1.00 0.00 C ATOM 670 CD2 PHE A 45 -5.290 8.897 6.812 1.00 0.00 C ATOM 671 CE1 PHE A 45 -7.004 10.886 5.815 1.00 0.00 C ATOM 672 CE2 PHE A 45 -6.642 8.918 7.199 1.00 0.00 C ATOM 673 CZ PHE A 45 -7.502 9.910 6.695 1.00 0.00 C ATOM 0 H PHE A 45 -3.556 7.432 4.963 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.822 9.881 3.382 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.758 9.214 6.141 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.923 10.832 5.487 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.266 11.632 4.778 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.633 8.131 7.197 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.662 11.648 5.426 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.020 8.172 7.883 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.543 9.922 6.984 1.00 0.00 H new ATOM 683 N PRO A 46 -1.225 10.460 2.995 1.00 0.00 N ATOM 684 CA PRO A 46 0.095 10.542 2.345 1.00 0.00 C ATOM 685 C PRO A 46 1.282 10.003 3.166 1.00 0.00 C ATOM 686 O PRO A 46 2.285 9.572 2.599 1.00 0.00 O ATOM 687 CB PRO A 46 0.283 12.027 2.012 1.00 0.00 C ATOM 688 CG PRO A 46 -1.144 12.532 1.830 1.00 0.00 C ATOM 689 CD PRO A 46 -1.930 11.724 2.858 1.00 0.00 C ATOM 0 HA PRO A 46 0.098 9.891 1.470 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.797 12.557 2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.876 12.164 1.108 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.219 13.603 2.016 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.507 12.358 0.817 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.980 12.249 3.812 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -2.957 11.565 2.528 1.00 0.00 H new ATOM 697 N ASN A 47 1.147 9.983 4.499 1.00 0.00 N ATOM 698 CA ASN A 47 2.078 9.418 5.472 1.00 0.00 C ATOM 699 C ASN A 47 2.029 7.876 5.617 1.00 0.00 C ATOM 700 O ASN A 47 2.865 7.321 6.327 1.00 0.00 O ATOM 701 CB ASN A 47 1.825 10.110 6.825 1.00 0.00 C ATOM 702 CG ASN A 47 0.401 9.927 7.331 1.00 0.00 C ATOM 703 OD1 ASN A 47 -0.117 8.824 7.428 1.00 0.00 O ATOM 704 ND2 ASN A 47 -0.295 11.002 7.643 1.00 0.00 N ATOM 0 H ASN A 47 0.328 10.390 4.951 1.00 0.00 H new ATOM 0 HA ASN A 47 3.085 9.610 5.103 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.521 9.714 7.565 1.00 0.00 H new ATOM 0 HB3 ASN A 47 2.036 11.175 6.727 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.259 10.910 7.963 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.131 11.926 7.565 1.00 0.00 H new ATOM 711 N GLY A 48 1.075 7.191 4.970 1.00 0.00 N ATOM 712 CA GLY A 48 0.910 5.734 4.987 1.00 0.00 C ATOM 713 C GLY A 48 -0.169 5.209 5.943 1.00 0.00 C ATOM 714 O GLY A 48 -0.402 4.003 5.982 1.00 0.00 O ATOM 0 H GLY A 48 0.370 7.657 4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.672 5.400 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.863 5.280 5.256 1.00 0.00 H new ATOM 718 N THR A 49 -0.840 6.083 6.704 1.00 0.00 N ATOM 719 CA THR A 49 -1.882 5.701 7.672 1.00 0.00 C ATOM 720 C THR A 49 -3.145 5.265 6.934 1.00 0.00 C ATOM 721 O THR A 49 -3.719 6.058 6.193 1.00 0.00 O ATOM 722 CB THR A 49 -2.222 6.857 8.627 1.00 0.00 C ATOM 723 OG1 THR A 49 -1.054 7.326 9.255 1.00 0.00 O ATOM 724 CG2 THR A 49 -3.193 6.440 9.735 1.00 0.00 C ATOM 0 H THR A 49 -0.674 7.089 6.666 1.00 0.00 H new ATOM 0 HA THR A 49 -1.493 4.873 8.265 1.00 0.00 H new ATOM 0 HB THR A 49 -2.688 7.628 8.014 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.787 8.179 8.853 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.398 7.295 10.380 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.124 6.089 9.290 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.749 5.639 10.325 1.00 0.00 H new ATOM 732 N GLU A 50 -3.576 4.016 7.127 1.00 0.00 N ATOM 733 CA GLU A 50 -4.796 3.452 6.538 1.00 0.00 C ATOM 734 C GLU A 50 -6.078 4.211 6.927 1.00 0.00 C ATOM 735 O GLU A 50 -6.223 4.667 8.057 1.00 0.00 O ATOM 736 CB GLU A 50 -4.870 1.964 6.936 1.00 0.00 C ATOM 737 CG GLU A 50 -6.151 1.254 6.464 1.00 0.00 C ATOM 738 CD GLU A 50 -6.105 -0.275 6.580 1.00 0.00 C ATOM 739 OE1 GLU A 50 -4.998 -0.857 6.587 1.00 0.00 O ATOM 740 OE2 GLU A 50 -7.201 -0.874 6.644 1.00 0.00 O ATOM 0 H GLU A 50 -3.073 3.350 7.713 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.738 3.556 5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.005 1.444 6.523 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.801 1.885 8.021 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.994 1.626 7.047 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.339 1.522 5.424 1.00 0.00 H new ATOM 747 N VAL A 51 -7.026 4.286 5.982 1.00 0.00 N ATOM 748 CA VAL A 51 -8.412 4.738 6.162 1.00 0.00 C ATOM 749 C VAL A 51 -9.236 3.477 6.514 1.00 0.00 C ATOM 750 O VAL A 51 -9.653 2.751 5.596 1.00 0.00 O ATOM 751 CB VAL A 51 -8.930 5.439 4.885 1.00 0.00 C ATOM 752 CG1 VAL A 51 -10.350 5.980 5.103 1.00 0.00 C ATOM 753 CG2 VAL A 51 -8.038 6.618 4.464 1.00 0.00 C ATOM 0 H VAL A 51 -6.835 4.017 5.017 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.496 5.478 6.958 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.919 4.684 4.099 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -10.696 6.470 4.193 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.020 5.156 5.349 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -10.344 6.699 5.922 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.444 7.077 3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.008 7.356 5.265 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.029 6.258 4.265 1.00 0.00 H new ATOM 763 N PRO A 52 -9.497 3.188 7.811 1.00 0.00 N ATOM 764 CA PRO A 52 -10.018 1.906 8.321 1.00 0.00 C ATOM 765 C PRO A 52 -11.487 1.574 8.020 1.00 0.00 C ATOM 766 O PRO A 52 -12.124 0.781 8.711 1.00 0.00 O ATOM 767 CB PRO A 52 -9.719 1.944 9.826 1.00 0.00 C ATOM 768 CG PRO A 52 -9.936 3.417 10.154 1.00 0.00 C ATOM 769 CD PRO A 52 -9.322 4.103 8.936 1.00 0.00 C ATOM 0 HA PRO A 52 -9.526 1.089 7.792 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.389 1.297 10.392 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -8.702 1.622 10.048 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -10.993 3.659 10.270 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -9.439 3.707 11.080 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.812 5.057 8.740 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.266 4.316 9.102 1.00 0.00 H new ATOM 777 N ASN A 53 -12.035 2.162 6.965 1.00 0.00 N ATOM 778 CA ASN A 53 -13.328 1.837 6.374 1.00 0.00 C ATOM 779 C ASN A 53 -13.227 1.511 4.873 1.00 0.00 C ATOM 780 O ASN A 53 -14.227 1.155 4.257 1.00 0.00 O ATOM 781 CB ASN A 53 -14.346 2.962 6.660 1.00 0.00 C ATOM 782 CG ASN A 53 -14.813 3.136 8.106 1.00 0.00 C ATOM 783 OD1 ASN A 53 -15.592 4.027 8.396 1.00 0.00 O ATOM 784 ND2 ASN A 53 -14.400 2.325 9.060 1.00 0.00 N ATOM 0 H ASN A 53 -11.564 2.920 6.471 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.689 0.925 6.848 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.908 3.905 6.332 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -15.225 2.786 6.041 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -14.733 2.451 10.016 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -13.748 1.572 8.842 1.00 0.00 H new ATOM 791 N THR A 54 -12.023 1.583 4.290 1.00 0.00 N ATOM 792 CA THR A 54 -11.766 1.231 2.886 1.00 0.00 C ATOM 793 C THR A 54 -11.328 -0.219 2.701 1.00 0.00 C ATOM 794 O THR A 54 -11.357 -0.704 1.576 1.00 0.00 O ATOM 795 CB THR A 54 -10.710 2.160 2.262 1.00 0.00 C ATOM 796 OG1 THR A 54 -9.501 2.138 3.005 1.00 0.00 O ATOM 797 CG2 THR A 54 -11.246 3.594 2.221 1.00 0.00 C ATOM 0 H THR A 54 -11.188 1.892 4.787 1.00 0.00 H new ATOM 0 HA THR A 54 -12.720 1.359 2.374 1.00 0.00 H new ATOM 0 HB THR A 54 -10.504 1.805 1.252 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.614 2.656 3.829 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.496 4.250 1.779 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.155 3.626 1.621 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.468 3.928 3.234 1.00 0.00 H new ATOM 805 N ARG A 55 -10.939 -0.920 3.779 1.00 0.00 N ATOM 806 CA ARG A 55 -10.322 -2.249 3.716 1.00 0.00 C ATOM 807 C ARG A 55 -11.210 -3.264 2.982 1.00 0.00 C ATOM 808 O ARG A 55 -12.230 -3.714 3.514 1.00 0.00 O ATOM 809 CB ARG A 55 -9.923 -2.716 5.123 1.00 0.00 C ATOM 810 CG ARG A 55 -9.331 -4.134 5.077 1.00 0.00 C ATOM 811 CD ARG A 55 -8.498 -4.480 6.313 1.00 0.00 C ATOM 812 NE ARG A 55 -7.187 -3.816 6.260 1.00 0.00 N ATOM 813 CZ ARG A 55 -6.004 -4.363 6.013 1.00 0.00 C ATOM 814 NH1 ARG A 55 -5.868 -5.645 5.765 1.00 0.00 N ATOM 815 NH2 ARG A 55 -4.924 -3.618 6.004 1.00 0.00 N ATOM 0 H ARG A 55 -11.047 -0.571 4.731 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.411 -2.176 3.122 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.194 -2.026 5.548 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.795 -2.701 5.777 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.142 -4.856 4.979 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.708 -4.232 4.188 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.030 -4.173 7.214 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.362 -5.560 6.375 1.00 0.00 H new ATOM 0 HE ARG A 55 -7.187 -2.811 6.435 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -6.687 -6.253 5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -4.943 -6.033 5.579 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -4.993 -2.617 6.187 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -4.015 -4.040 5.814 1.00 0.00 H new ATOM 829 N SER A 56 -10.796 -3.634 1.768 1.00 0.00 N ATOM 830 CA SER A 56 -11.571 -4.448 0.834 1.00 0.00 C ATOM 831 C SER A 56 -10.746 -5.584 0.229 1.00 0.00 C ATOM 832 O SER A 56 -9.525 -5.484 0.124 1.00 0.00 O ATOM 833 CB SER A 56 -12.137 -3.546 -0.265 1.00 0.00 C ATOM 834 OG SER A 56 -13.004 -4.284 -1.105 1.00 0.00 O ATOM 0 H SER A 56 -9.884 -3.366 1.398 1.00 0.00 H new ATOM 0 HA SER A 56 -12.385 -4.917 1.386 1.00 0.00 H new ATOM 0 HB2 SER A 56 -12.676 -2.711 0.182 1.00 0.00 H new ATOM 0 HB3 SER A 56 -11.323 -3.122 -0.853 1.00 0.00 H new ATOM 0 HG SER A 56 -13.361 -3.697 -1.803 1.00 0.00 H new ATOM 840 N ARG A 57 -11.440 -6.615 -0.273 1.00 0.00 N ATOM 841 CA ARG A 57 -10.947 -7.737 -1.087 1.00 0.00 C ATOM 842 C ARG A 57 -10.475 -7.312 -2.498 1.00 0.00 C ATOM 843 O ARG A 57 -10.218 -8.168 -3.340 1.00 0.00 O ATOM 844 CB ARG A 57 -12.057 -8.810 -1.205 1.00 0.00 C ATOM 845 CG ARG A 57 -12.439 -9.579 0.076 1.00 0.00 C ATOM 846 CD ARG A 57 -13.447 -8.878 1.000 1.00 0.00 C ATOM 847 NE ARG A 57 -12.786 -8.177 2.109 1.00 0.00 N ATOM 848 CZ ARG A 57 -13.123 -7.014 2.640 1.00 0.00 C ATOM 849 NH1 ARG A 57 -14.188 -6.347 2.265 1.00 0.00 N ATOM 850 NH2 ARG A 57 -12.355 -6.483 3.559 1.00 0.00 N ATOM 0 H ARG A 57 -12.443 -6.693 -0.107 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.072 -8.140 -0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -12.955 -8.325 -1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -11.744 -9.537 -1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -12.850 -10.546 -0.212 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -11.530 -9.776 0.644 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -14.035 -8.166 0.421 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -14.143 -9.614 1.401 1.00 0.00 H new ATOM 0 HE ARG A 57 -11.974 -8.641 2.516 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -14.794 -6.723 1.536 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -14.410 -5.453 2.702 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -11.508 -6.966 3.857 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -12.604 -5.586 3.976 1.00 0.00 H new ATOM 864 N GLY A 58 -10.407 -6.005 -2.779 1.00 0.00 N ATOM 865 CA GLY A 58 -9.971 -5.448 -4.058 1.00 0.00 C ATOM 866 C GLY A 58 -9.980 -3.920 -4.109 1.00 0.00 C ATOM 867 O GLY A 58 -10.159 -3.238 -3.100 1.00 0.00 O ATOM 0 H GLY A 58 -10.662 -5.288 -2.100 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.962 -5.802 -4.271 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.617 -5.831 -4.848 1.00 0.00 H new ATOM 871 N HIS A 59 -9.737 -3.414 -5.320 1.00 0.00 N ATOM 872 CA HIS A 59 -9.474 -2.019 -5.669 1.00 0.00 C ATOM 873 C HIS A 59 -10.579 -1.022 -5.277 1.00 0.00 C ATOM 874 O HIS A 59 -11.760 -1.360 -5.222 1.00 0.00 O ATOM 875 CB HIS A 59 -9.274 -1.979 -7.193 1.00 0.00 C ATOM 876 CG HIS A 59 -8.683 -0.689 -7.696 1.00 0.00 C ATOM 877 ND1 HIS A 59 -9.363 0.414 -8.169 1.00 0.00 N ATOM 878 CD2 HIS A 59 -7.348 -0.412 -7.739 1.00 0.00 C ATOM 879 CE1 HIS A 59 -8.444 1.343 -8.485 1.00 0.00 C ATOM 880 NE2 HIS A 59 -7.205 0.881 -8.251 1.00 0.00 N ATOM 0 H HIS A 59 -9.718 -4.016 -6.143 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.600 -1.700 -5.102 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -8.625 -2.804 -7.486 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -10.235 -2.141 -7.680 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -6.548 -1.071 -7.434 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -8.671 2.325 -8.873 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -6.329 1.377 -8.415 1.00 0.00 H new ATOM 888 N HIS A 60 -10.181 0.241 -5.079 1.00 0.00 N ATOM 889 CA HIS A 60 -11.075 1.391 -4.929 1.00 0.00 C ATOM 890 C HIS A 60 -10.349 2.691 -5.313 1.00 0.00 C ATOM 891 O HIS A 60 -9.122 2.772 -5.289 1.00 0.00 O ATOM 892 CB HIS A 60 -11.675 1.452 -3.513 1.00 0.00 C ATOM 893 CG HIS A 60 -10.831 0.828 -2.431 1.00 0.00 C ATOM 894 ND1 HIS A 60 -11.039 -0.405 -1.863 1.00 0.00 N ATOM 895 CD2 HIS A 60 -9.684 1.334 -1.893 1.00 0.00 C ATOM 896 CE1 HIS A 60 -10.055 -0.607 -0.974 1.00 0.00 C ATOM 897 NE2 HIS A 60 -9.202 0.423 -0.962 1.00 0.00 N ATOM 0 H HIS A 60 -9.195 0.496 -5.017 1.00 0.00 H new ATOM 0 HA HIS A 60 -11.913 1.270 -5.616 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -11.853 2.496 -3.256 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -12.646 0.957 -3.525 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -11.801 -1.048 -2.078 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.229 2.280 -2.147 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -9.964 -1.484 -0.351 1.00 0.00 H new ATOM 905 N ASN A 61 -11.115 3.729 -5.654 1.00 0.00 N ATOM 906 CA ASN A 61 -10.621 4.957 -6.256 1.00 0.00 C ATOM 907 C ASN A 61 -10.380 6.027 -5.180 1.00 0.00 C ATOM 908 O ASN A 61 -11.106 7.019 -5.080 1.00 0.00 O ATOM 909 CB ASN A 61 -11.579 5.382 -7.384 1.00 0.00 C ATOM 910 CG ASN A 61 -11.529 4.460 -8.604 1.00 0.00 C ATOM 911 OD1 ASN A 61 -11.239 3.273 -8.533 1.00 0.00 O ATOM 912 ND2 ASN A 61 -11.812 4.987 -9.777 1.00 0.00 N ATOM 0 H ASN A 61 -12.125 3.733 -5.512 1.00 0.00 H new ATOM 0 HA ASN A 61 -9.646 4.802 -6.718 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -12.597 5.404 -6.996 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -11.334 6.398 -7.695 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -11.788 4.407 -10.616 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -12.055 5.975 -9.847 1.00 0.00 H new ATOM 919 N CYS A 62 -9.352 5.783 -4.361 1.00 0.00 N ATOM 920 CA CYS A 62 -8.990 6.568 -3.179 1.00 0.00 C ATOM 921 C CYS A 62 -8.987 8.081 -3.415 1.00 0.00 C ATOM 922 O CYS A 62 -8.097 8.626 -4.065 1.00 0.00 O ATOM 923 CB CYS A 62 -7.636 6.117 -2.640 1.00 0.00 C ATOM 924 SG CYS A 62 -7.631 4.405 -2.095 1.00 0.00 S ATOM 0 H CYS A 62 -8.721 4.996 -4.512 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.770 6.378 -2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.881 6.248 -3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.351 6.759 -1.806 1.00 0.00 H new