USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 487 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 24 MET CE :methyl -109:sc= -2.55 (180deg=-6.66!) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ -154:sc= -0.0568 (180deg=-0.527) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.69 K(o=-1.7,f=-3.3!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= -0.264 (180deg=-3.1!) USER MOD Single : A 19 ASN :FLIP amide:sc= -0.0489 F(o=-0.61,f=-0.049) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 146:sc= -0.557 (180deg=-2.08!) USER MOD Single : A 27 MET CE :methyl -119:sc= -0.181 (180deg=-1.25) USER MOD Single : A 28 SER OG : rot 180:sc= -0.272 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.774 K(o=-0.77,f=-6.5!) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0891 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.568 F(o=-2.1,f=-0.57) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.62 USER MOD Single : A 60 ASN : amide:sc= -9.96! C(o=-10!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 6.491 11.981 -0.974 1.00 0.00 N ATOM 2 CA LEU A 1 6.384 10.859 -0.058 1.00 0.00 C ATOM 3 C LEU A 1 6.890 9.591 -0.749 1.00 0.00 C ATOM 4 O LEU A 1 6.495 9.294 -1.875 1.00 0.00 O ATOM 5 CB LEU A 1 4.955 10.738 0.477 1.00 0.00 C ATOM 6 CG LEU A 1 4.452 11.913 1.318 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.953 12.134 1.111 1.00 0.00 C ATOM 8 CD2 LEU A 1 4.806 11.723 2.794 1.00 0.00 C ATOM 0 H1 LEU A 1 6.582 12.864 -0.432 1.00 0.00 H new ATOM 0 H2 LEU A 1 7.329 11.857 -1.578 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.639 12.026 -1.569 1.00 0.00 H new ATOM 0 HA LEU A 1 7.015 11.020 0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.281 10.608 -0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.889 9.832 1.079 1.00 0.00 H new ATOM 0 HG LEU A 1 4.960 12.816 0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.622 12.975 1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.759 12.348 0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.409 11.236 1.405 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.437 12.572 3.369 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.345 10.807 3.164 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.888 11.654 2.903 1.00 0.00 H new ATOM 20 N LYS A 2 7.757 8.878 -0.046 1.00 0.00 N ATOM 21 CA LYS A 2 8.322 7.649 -0.577 1.00 0.00 C ATOM 22 C LYS A 2 7.899 6.474 0.306 1.00 0.00 C ATOM 23 O LYS A 2 7.800 6.613 1.524 1.00 0.00 O ATOM 24 CB LYS A 2 9.838 7.783 -0.741 1.00 0.00 C ATOM 25 CG LYS A 2 10.184 8.796 -1.834 1.00 0.00 C ATOM 26 CD LYS A 2 10.911 10.008 -1.247 1.00 0.00 C ATOM 27 CE LYS A 2 10.463 11.300 -1.934 1.00 0.00 C ATOM 28 NZ LYS A 2 11.578 12.271 -1.989 1.00 0.00 N ATOM 0 H LYS A 2 8.082 9.128 0.888 1.00 0.00 H new ATOM 0 HA LYS A 2 7.933 7.452 -1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.283 8.096 0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.268 6.813 -0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.811 8.322 -2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.272 9.122 -2.335 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.713 10.073 -0.177 1.00 0.00 H new ATOM 0 HD3 LYS A 2 11.987 9.883 -1.365 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.114 11.080 -2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.622 11.734 -1.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.257 13.142 -2.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.892 12.494 -1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.369 11.861 -2.525 1.00 0.00 H new ATOM 42 N CYS A 3 7.663 5.343 -0.342 1.00 0.00 N ATOM 43 CA CYS A 3 7.253 4.144 0.372 1.00 0.00 C ATOM 44 C CYS A 3 8.040 2.959 -0.192 1.00 0.00 C ATOM 45 O CYS A 3 8.612 3.048 -1.277 1.00 0.00 O ATOM 46 CB CYS A 3 5.743 3.921 0.281 1.00 0.00 C ATOM 47 SG CYS A 3 4.756 4.838 1.520 1.00 0.00 S ATOM 0 H CYS A 3 7.747 5.231 -1.352 1.00 0.00 H new ATOM 0 HA CYS A 3 7.474 4.255 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.407 4.208 -0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.540 2.856 0.391 1.00 0.00 H new ATOM 52 N ASN A 4 8.045 1.877 0.573 1.00 0.00 N ATOM 53 CA ASN A 4 8.753 0.675 0.164 1.00 0.00 C ATOM 54 C ASN A 4 7.942 -0.047 -0.914 1.00 0.00 C ATOM 55 O ASN A 4 6.732 0.146 -1.019 1.00 0.00 O ATOM 56 CB ASN A 4 8.934 -0.285 1.342 1.00 0.00 C ATOM 57 CG ASN A 4 9.198 0.482 2.639 1.00 0.00 C ATOM 58 OD1 ASN A 4 10.226 1.114 2.819 1.00 0.00 O ATOM 59 ND2 ASN A 4 8.215 0.392 3.530 1.00 0.00 N ATOM 0 H ASN A 4 7.570 1.807 1.473 1.00 0.00 H new ATOM 0 HA ASN A 4 9.732 0.972 -0.213 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.041 -0.900 1.455 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.764 -0.962 1.140 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.295 0.869 4.428 1.00 0.00 H new ATOM 0 HD22 ASN A 4 7.381 -0.154 3.315 1.00 0.00 H new ATOM 66 N LYS A 5 8.641 -0.864 -1.687 1.00 0.00 N ATOM 67 CA LYS A 5 8.002 -1.616 -2.754 1.00 0.00 C ATOM 68 C LYS A 5 7.655 -3.017 -2.247 1.00 0.00 C ATOM 69 O LYS A 5 7.751 -3.289 -1.051 1.00 0.00 O ATOM 70 CB LYS A 5 8.877 -1.614 -4.009 1.00 0.00 C ATOM 71 CG LYS A 5 9.076 -0.194 -4.539 1.00 0.00 C ATOM 72 CD LYS A 5 8.072 0.124 -5.649 1.00 0.00 C ATOM 73 CE LYS A 5 6.653 0.241 -5.089 1.00 0.00 C ATOM 74 NZ LYS A 5 5.840 1.152 -5.926 1.00 0.00 N ATOM 0 H LYS A 5 9.645 -1.022 -1.596 1.00 0.00 H new ATOM 0 HA LYS A 5 7.065 -1.142 -3.047 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.845 -2.060 -3.782 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.415 -2.232 -4.779 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.961 0.521 -3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.091 -0.083 -4.920 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.351 1.056 -6.140 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.104 -0.658 -6.408 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.187 -0.744 -5.054 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.689 0.613 -4.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.880 1.221 -5.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.277 2.095 -5.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.791 0.781 -6.896 1.00 0.00 H new ATOM 88 N LEU A 6 7.259 -3.868 -3.181 1.00 0.00 N ATOM 89 CA LEU A 6 6.896 -5.234 -2.845 1.00 0.00 C ATOM 90 C LEU A 6 7.919 -5.799 -1.856 1.00 0.00 C ATOM 91 O LEU A 6 7.548 -6.373 -0.833 1.00 0.00 O ATOM 92 CB LEU A 6 6.737 -6.075 -4.113 1.00 0.00 C ATOM 93 CG LEU A 6 5.646 -7.147 -4.074 1.00 0.00 C ATOM 94 CD1 LEU A 6 4.272 -6.522 -3.821 1.00 0.00 C ATOM 95 CD2 LEU A 6 5.664 -7.994 -5.348 1.00 0.00 C ATOM 0 H LEU A 6 7.181 -3.638 -4.172 1.00 0.00 H new ATOM 0 HA LEU A 6 5.925 -5.260 -2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.530 -5.404 -4.947 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.689 -6.561 -4.324 1.00 0.00 H new ATOM 0 HG LEU A 6 5.854 -7.816 -3.239 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.515 -7.305 -3.798 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.281 -5.998 -2.865 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.040 -5.817 -4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.879 -8.748 -5.295 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.494 -7.353 -6.213 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.632 -8.485 -5.445 1.00 0.00 H new ATOM 107 N VAL A 7 9.186 -5.617 -2.197 1.00 0.00 N ATOM 108 CA VAL A 7 10.265 -6.101 -1.354 1.00 0.00 C ATOM 109 C VAL A 7 10.767 -4.959 -0.468 1.00 0.00 C ATOM 110 O VAL A 7 11.381 -4.013 -0.958 1.00 0.00 O ATOM 111 CB VAL A 7 11.369 -6.717 -2.216 1.00 0.00 C ATOM 112 CG1 VAL A 7 12.728 -6.615 -1.522 1.00 0.00 C ATOM 113 CG2 VAL A 7 11.041 -8.169 -2.572 1.00 0.00 C ATOM 0 H VAL A 7 9.489 -5.141 -3.046 1.00 0.00 H new ATOM 0 HA VAL A 7 9.907 -6.892 -0.695 1.00 0.00 H new ATOM 0 HB VAL A 7 11.425 -6.149 -3.145 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.495 -7.060 -2.156 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.968 -5.567 -1.344 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.691 -7.145 -0.570 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.842 -8.583 -3.185 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.944 -8.755 -1.658 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.104 -8.205 -3.127 1.00 0.00 H new ATOM 123 N PRO A 8 10.485 -5.085 0.821 1.00 0.00 N ATOM 124 CA PRO A 8 10.913 -4.043 1.809 1.00 0.00 C ATOM 125 C PRO A 8 12.433 -3.707 1.990 1.00 0.00 C ATOM 126 O PRO A 8 12.807 -2.981 2.909 1.00 0.00 O ATOM 127 CB PRO A 8 10.255 -4.540 3.117 1.00 0.00 C ATOM 128 CG PRO A 8 9.166 -5.525 2.690 1.00 0.00 C ATOM 129 CD PRO A 8 9.737 -6.202 1.446 1.00 0.00 C ATOM 0 HA PRO A 8 10.598 -3.066 1.441 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.987 -5.024 3.763 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.831 -3.709 3.681 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.955 -6.250 3.476 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.230 -5.012 2.470 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.386 -7.041 1.697 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.954 -6.588 0.793 1.00 0.00 H new ATOM 137 N ILE A 9 13.239 -4.259 1.094 1.00 0.00 N ATOM 138 CA ILE A 9 14.673 -4.034 1.139 1.00 0.00 C ATOM 139 C ILE A 9 15.028 -2.850 0.236 1.00 0.00 C ATOM 140 O ILE A 9 16.182 -2.428 0.186 1.00 0.00 O ATOM 141 CB ILE A 9 15.428 -5.319 0.793 1.00 0.00 C ATOM 142 CG1 ILE A 9 16.030 -5.955 2.047 1.00 0.00 C ATOM 143 CG2 ILE A 9 16.485 -5.061 -0.283 1.00 0.00 C ATOM 144 CD1 ILE A 9 16.213 -7.463 1.863 1.00 0.00 C ATOM 0 H ILE A 9 12.925 -4.861 0.333 1.00 0.00 H new ATOM 0 HA ILE A 9 14.986 -3.770 2.149 1.00 0.00 H new ATOM 0 HB ILE A 9 14.716 -6.033 0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 9 16.992 -5.493 2.268 1.00 0.00 H new ATOM 0 HG13 ILE A 9 15.382 -5.765 2.902 1.00 0.00 H new ATOM 0 HG21 ILE A 9 17.007 -5.990 -0.510 1.00 0.00 H new ATOM 0 HG22 ILE A 9 16.002 -4.686 -1.185 1.00 0.00 H new ATOM 0 HG23 ILE A 9 17.200 -4.322 0.079 1.00 0.00 H new ATOM 0 HD11 ILE A 9 16.643 -7.891 2.769 1.00 0.00 H new ATOM 0 HD12 ILE A 9 15.246 -7.926 1.667 1.00 0.00 H new ATOM 0 HD13 ILE A 9 16.881 -7.648 1.022 1.00 0.00 H new ATOM 156 N ALA A 10 14.015 -2.348 -0.452 1.00 0.00 N ATOM 157 CA ALA A 10 14.206 -1.221 -1.351 1.00 0.00 C ATOM 158 C ALA A 10 12.886 -0.462 -1.496 1.00 0.00 C ATOM 159 O ALA A 10 11.834 -1.068 -1.698 1.00 0.00 O ATOM 160 CB ALA A 10 14.740 -1.723 -2.694 1.00 0.00 C ATOM 0 H ALA A 10 13.059 -2.700 -0.406 1.00 0.00 H new ATOM 0 HA ALA A 10 14.943 -0.528 -0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.883 -0.878 -3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.693 -2.230 -2.540 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.025 -2.419 -3.132 1.00 0.00 H new ATOM 166 N TYR A 11 12.983 0.855 -1.387 1.00 0.00 N ATOM 167 CA TYR A 11 11.809 1.704 -1.504 1.00 0.00 C ATOM 168 C TYR A 11 11.999 2.755 -2.600 1.00 0.00 C ATOM 169 O TYR A 11 13.128 3.058 -2.985 1.00 0.00 O ATOM 170 CB TYR A 11 11.665 2.412 -0.155 1.00 0.00 C ATOM 171 CG TYR A 11 12.818 3.363 0.176 1.00 0.00 C ATOM 172 CD1 TYR A 11 12.763 4.681 -0.229 1.00 0.00 C ATOM 173 CD2 TYR A 11 13.913 2.901 0.877 1.00 0.00 C ATOM 174 CE1 TYR A 11 13.848 5.575 0.082 1.00 0.00 C ATOM 175 CE2 TYR A 11 14.998 3.795 1.188 1.00 0.00 C ATOM 176 CZ TYR A 11 14.912 5.088 0.775 1.00 0.00 C ATOM 177 OH TYR A 11 15.937 5.933 1.069 1.00 0.00 O ATOM 0 H TYR A 11 13.856 1.355 -1.219 1.00 0.00 H new ATOM 0 HA TYR A 11 10.931 1.112 -1.762 1.00 0.00 H new ATOM 0 HB2 TYR A 11 10.731 2.974 -0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 11 11.590 1.661 0.632 1.00 0.00 H new ATOM 0 HD1 TYR A 11 11.906 5.042 -0.779 1.00 0.00 H new ATOM 0 HD2 TYR A 11 13.956 1.869 1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 11 13.818 6.609 -0.228 1.00 0.00 H new ATOM 0 HE2 TYR A 11 15.861 3.447 1.737 1.00 0.00 H new ATOM 0 HH TYR A 11 16.627 5.449 1.568 1.00 0.00 H new ATOM 187 N LYS A 12 10.878 3.282 -3.070 1.00 0.00 N ATOM 188 CA LYS A 12 10.908 4.292 -4.115 1.00 0.00 C ATOM 189 C LYS A 12 9.933 5.417 -3.758 1.00 0.00 C ATOM 190 O LYS A 12 9.514 5.538 -2.608 1.00 0.00 O ATOM 191 CB LYS A 12 10.642 3.658 -5.482 1.00 0.00 C ATOM 192 CG LYS A 12 11.666 2.564 -5.786 1.00 0.00 C ATOM 193 CD LYS A 12 11.643 2.189 -7.270 1.00 0.00 C ATOM 194 CE LYS A 12 12.871 1.357 -7.644 1.00 0.00 C ATOM 195 NZ LYS A 12 13.757 2.119 -8.551 1.00 0.00 N ATOM 0 H LYS A 12 9.944 3.029 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 12 11.900 4.739 -4.185 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.637 3.236 -5.502 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.682 4.424 -6.256 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.663 2.907 -5.509 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.453 1.683 -5.181 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.736 1.626 -7.493 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.614 3.094 -7.877 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.417 1.078 -6.743 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.557 0.431 -8.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.585 1.539 -8.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.238 2.364 -9.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.071 2.990 -8.078 1.00 0.00 H new ATOM 209 N THR A 13 9.600 6.209 -4.766 1.00 0.00 N ATOM 210 CA THR A 13 8.682 7.319 -4.573 1.00 0.00 C ATOM 211 C THR A 13 7.313 6.989 -5.170 1.00 0.00 C ATOM 212 O THR A 13 7.225 6.315 -6.196 1.00 0.00 O ATOM 213 CB THR A 13 9.321 8.572 -5.176 1.00 0.00 C ATOM 214 OG1 THR A 13 8.257 9.196 -5.889 1.00 0.00 O ATOM 215 CG2 THR A 13 10.351 8.240 -6.259 1.00 0.00 C ATOM 0 H THR A 13 9.949 6.105 -5.719 1.00 0.00 H new ATOM 0 HA THR A 13 8.504 7.505 -3.514 1.00 0.00 H new ATOM 0 HB THR A 13 9.798 9.152 -4.386 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.584 10.018 -6.310 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.774 9.164 -6.654 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.146 7.631 -5.830 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.867 7.689 -7.065 1.00 0.00 H new ATOM 223 N CYS A 14 6.278 7.478 -4.503 1.00 0.00 N ATOM 224 CA CYS A 14 4.917 7.242 -4.954 1.00 0.00 C ATOM 225 C CYS A 14 4.736 7.929 -6.309 1.00 0.00 C ATOM 226 O CYS A 14 4.680 9.155 -6.386 1.00 0.00 O ATOM 227 CB CYS A 14 3.889 7.724 -3.928 1.00 0.00 C ATOM 228 SG CYS A 14 3.998 6.911 -2.292 1.00 0.00 S ATOM 0 H CYS A 14 6.355 8.037 -3.653 1.00 0.00 H new ATOM 0 HA CYS A 14 4.748 6.171 -5.064 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.008 8.799 -3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.890 7.563 -4.332 1.00 0.00 H new ATOM 233 N PRO A 15 4.648 7.107 -7.345 1.00 0.00 N ATOM 234 CA PRO A 15 4.468 7.636 -8.735 1.00 0.00 C ATOM 235 C PRO A 15 3.379 8.725 -9.029 1.00 0.00 C ATOM 236 O PRO A 15 2.601 9.083 -8.146 1.00 0.00 O ATOM 237 CB PRO A 15 4.249 6.343 -9.554 1.00 0.00 C ATOM 238 CG PRO A 15 3.882 5.261 -8.537 1.00 0.00 C ATOM 239 CD PRO A 15 4.690 5.623 -7.292 1.00 0.00 C ATOM 0 HA PRO A 15 5.340 8.238 -8.991 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.454 6.475 -10.288 1.00 0.00 H new ATOM 0 HB3 PRO A 15 5.150 6.072 -10.105 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.812 5.257 -8.329 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.139 4.267 -8.903 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.240 5.230 -6.380 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.709 5.238 -7.336 1.00 0.00 H new ATOM 247 N GLU A 16 3.383 9.200 -10.265 1.00 0.00 N ATOM 248 CA GLU A 16 2.428 10.216 -10.679 1.00 0.00 C ATOM 249 C GLU A 16 0.997 9.704 -10.501 1.00 0.00 C ATOM 250 O GLU A 16 0.703 8.551 -10.815 1.00 0.00 O ATOM 251 CB GLU A 16 2.681 10.648 -12.124 1.00 0.00 C ATOM 252 CG GLU A 16 4.029 11.358 -12.258 1.00 0.00 C ATOM 253 CD GLU A 16 3.849 12.878 -12.281 1.00 0.00 C ATOM 254 OE1 GLU A 16 3.086 13.373 -11.423 1.00 0.00 O ATOM 255 OE2 GLU A 16 4.478 13.510 -13.157 1.00 0.00 O ATOM 0 H GLU A 16 4.031 8.901 -10.994 1.00 0.00 H new ATOM 0 HA GLU A 16 2.560 11.092 -10.044 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.660 9.775 -12.777 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.882 11.312 -12.453 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.676 11.077 -11.427 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.526 11.033 -13.172 1.00 0.00 H new ATOM 262 N GLY A 17 0.146 10.586 -9.997 1.00 0.00 N ATOM 263 CA GLY A 17 -1.247 10.236 -9.774 1.00 0.00 C ATOM 264 C GLY A 17 -1.465 9.743 -8.342 1.00 0.00 C ATOM 265 O GLY A 17 -2.552 9.896 -7.788 1.00 0.00 O ATOM 0 H GLY A 17 0.394 11.541 -9.737 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.879 11.104 -9.964 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.549 9.461 -10.479 1.00 0.00 H new ATOM 269 N LYS A 18 -0.415 9.158 -7.785 1.00 0.00 N ATOM 270 CA LYS A 18 -0.478 8.642 -6.428 1.00 0.00 C ATOM 271 C LYS A 18 -0.039 9.732 -5.450 1.00 0.00 C ATOM 272 O LYS A 18 0.705 10.639 -5.819 1.00 0.00 O ATOM 273 CB LYS A 18 0.330 7.347 -6.310 1.00 0.00 C ATOM 274 CG LYS A 18 -0.195 6.284 -7.277 1.00 0.00 C ATOM 275 CD LYS A 18 0.476 6.408 -8.646 1.00 0.00 C ATOM 276 CE LYS A 18 0.548 5.050 -9.347 1.00 0.00 C ATOM 277 NZ LYS A 18 1.282 5.166 -10.627 1.00 0.00 N ATOM 0 H LYS A 18 0.484 9.030 -8.249 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.503 8.377 -6.169 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.380 7.549 -6.521 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.276 6.972 -5.288 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.011 5.291 -6.866 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.274 6.388 -7.386 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.080 7.112 -9.265 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.481 6.813 -8.527 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.044 4.326 -8.701 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.459 4.675 -9.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.741 4.698 -11.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.409 6.171 -10.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.213 4.712 -10.536 1.00 0.00 H new ATOM 291 N ASN A 19 -0.517 9.608 -4.221 1.00 0.00 N ATOM 292 CA ASN A 19 -0.184 10.571 -3.186 1.00 0.00 C ATOM 293 C ASN A 19 -0.087 9.854 -1.838 1.00 0.00 C ATOM 294 O ASN A 19 0.838 10.099 -1.066 1.00 0.00 O ATOM 295 CB ASN A 19 -1.261 11.651 -3.070 1.00 0.00 C ATOM 296 CG ASN A 19 -1.004 12.556 -1.864 1.00 0.00 C ATOM 297 OD1 ASN A 19 -1.988 12.558 -0.970 1.00 0.00 O flip ATOM 298 ND2 ASN A 19 0.020 13.208 -1.752 1.00 0.00 N flip ATOM 0 H ASN A 19 -1.133 8.854 -3.918 1.00 0.00 H new ATOM 0 HA ASN A 19 0.765 11.035 -3.453 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.280 12.250 -3.981 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.241 11.183 -2.976 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.737 13.161 -2.476 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.160 13.801 -0.934 1.00 0.00 H new ATOM 305 N LEU A 20 -1.055 8.981 -1.597 1.00 0.00 N ATOM 306 CA LEU A 20 -1.090 8.227 -0.356 1.00 0.00 C ATOM 307 C LEU A 20 -0.547 6.818 -0.606 1.00 0.00 C ATOM 308 O LEU A 20 -0.492 6.363 -1.748 1.00 0.00 O ATOM 309 CB LEU A 20 -2.498 8.246 0.242 1.00 0.00 C ATOM 310 CG LEU A 20 -3.006 9.609 0.718 1.00 0.00 C ATOM 311 CD1 LEU A 20 -4.535 9.647 0.735 1.00 0.00 C ATOM 312 CD2 LEU A 20 -2.408 9.972 2.078 1.00 0.00 C ATOM 0 H LEU A 20 -1.820 8.780 -2.240 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.445 8.690 0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.193 7.862 -0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.522 7.556 1.086 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.673 10.366 0.008 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.871 10.626 1.077 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.915 9.464 -0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.911 8.878 1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.785 10.945 2.393 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.690 9.218 2.813 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.322 10.012 1.999 1.00 0.00 H new ATOM 324 N CYS A 21 -0.160 6.167 0.480 1.00 0.00 N ATOM 325 CA CYS A 21 0.377 4.819 0.394 1.00 0.00 C ATOM 326 C CYS A 21 -0.698 3.842 0.874 1.00 0.00 C ATOM 327 O CYS A 21 -1.471 4.158 1.777 1.00 0.00 O ATOM 328 CB CYS A 21 1.675 4.675 1.191 1.00 0.00 C ATOM 329 SG CYS A 21 3.189 5.157 0.284 1.00 0.00 S ATOM 0 H CYS A 21 -0.207 6.548 1.425 1.00 0.00 H new ATOM 0 HA CYS A 21 0.636 4.594 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.600 5.282 2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.775 3.638 1.512 1.00 0.00 H new ATOM 334 N TYR A 22 -0.714 2.674 0.248 1.00 0.00 N ATOM 335 CA TYR A 22 -1.681 1.649 0.600 1.00 0.00 C ATOM 336 C TYR A 22 -0.990 0.312 0.868 1.00 0.00 C ATOM 337 O TYR A 22 -0.018 -0.034 0.198 1.00 0.00 O ATOM 338 CB TYR A 22 -2.599 1.501 -0.617 1.00 0.00 C ATOM 339 CG TYR A 22 -1.988 0.691 -1.762 1.00 0.00 C ATOM 340 CD1 TYR A 22 -2.068 -0.687 -1.752 1.00 0.00 C ATOM 341 CD2 TYR A 22 -1.356 1.338 -2.804 1.00 0.00 C ATOM 342 CE1 TYR A 22 -1.493 -1.449 -2.831 1.00 0.00 C ATOM 343 CE2 TYR A 22 -0.781 0.576 -3.882 1.00 0.00 C ATOM 344 CZ TYR A 22 -0.878 -0.780 -3.842 1.00 0.00 C ATOM 345 OH TYR A 22 -0.335 -1.500 -4.860 1.00 0.00 O ATOM 0 H TYR A 22 -0.072 2.415 -0.501 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.224 1.927 1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.527 1.024 -0.303 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.859 2.493 -0.986 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.561 -1.194 -0.936 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.293 2.416 -2.811 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.549 -2.528 -2.837 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.284 1.070 -4.704 1.00 0.00 H new ATOM 0 HH TYR A 22 0.070 -0.891 -5.512 1.00 0.00 H new ATOM 355 N LYS A 23 -1.518 -0.405 1.849 1.00 0.00 N ATOM 356 CA LYS A 23 -0.963 -1.697 2.215 1.00 0.00 C ATOM 357 C LYS A 23 -2.105 -2.688 2.453 1.00 0.00 C ATOM 358 O LYS A 23 -2.976 -2.448 3.288 1.00 0.00 O ATOM 359 CB LYS A 23 -0.014 -1.555 3.406 1.00 0.00 C ATOM 360 CG LYS A 23 -0.657 -0.734 4.526 1.00 0.00 C ATOM 361 CD LYS A 23 0.395 0.081 5.282 1.00 0.00 C ATOM 362 CE LYS A 23 0.674 -0.528 6.657 1.00 0.00 C ATOM 363 NZ LYS A 23 1.310 0.470 7.546 1.00 0.00 N ATOM 0 H LYS A 23 -2.325 -0.116 2.402 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.358 -2.096 1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.253 -2.543 3.782 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.910 -1.076 3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.408 -0.065 4.106 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.174 -1.399 5.218 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.317 0.118 4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.050 1.108 5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.257 -0.879 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.324 -1.397 6.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.493 0.041 8.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.208 0.785 7.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.676 1.287 7.661 1.00 0.00 H new ATOM 377 N MET A 24 -2.063 -3.780 1.705 1.00 0.00 N ATOM 378 CA MET A 24 -3.083 -4.808 1.823 1.00 0.00 C ATOM 379 C MET A 24 -2.509 -6.080 2.451 1.00 0.00 C ATOM 380 O MET A 24 -1.330 -6.384 2.279 1.00 0.00 O ATOM 381 CB MET A 24 -3.646 -5.133 0.437 1.00 0.00 C ATOM 382 CG MET A 24 -4.124 -3.864 -0.270 1.00 0.00 C ATOM 383 SD MET A 24 -3.928 -4.039 -2.036 1.00 0.00 S ATOM 384 CE MET A 24 -4.876 -5.526 -2.307 1.00 0.00 C ATOM 0 H MET A 24 -1.338 -3.976 1.014 1.00 0.00 H new ATOM 0 HA MET A 24 -3.877 -4.432 2.468 1.00 0.00 H new ATOM 0 HB2 MET A 24 -2.881 -5.623 -0.165 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.474 -5.835 0.532 1.00 0.00 H new ATOM 0 HG2 MET A 24 -5.170 -3.675 -0.029 1.00 0.00 H new ATOM 0 HG3 MET A 24 -3.555 -3.004 0.084 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.202 -6.348 -2.548 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.437 -5.769 -1.405 1.00 0.00 H new ATOM 0 HE3 MET A 24 -5.568 -5.370 -3.134 1.00 0.00 H new ATOM 394 N PHE A 25 -3.370 -6.788 3.167 1.00 0.00 N ATOM 395 CA PHE A 25 -2.963 -8.020 3.823 1.00 0.00 C ATOM 396 C PHE A 25 -4.003 -9.123 3.610 1.00 0.00 C ATOM 397 O PHE A 25 -5.187 -8.839 3.433 1.00 0.00 O ATOM 398 CB PHE A 25 -2.857 -7.716 5.319 1.00 0.00 C ATOM 399 CG PHE A 25 -2.077 -6.440 5.641 1.00 0.00 C ATOM 400 CD1 PHE A 25 -2.575 -5.229 5.272 1.00 0.00 C ATOM 401 CD2 PHE A 25 -0.888 -6.516 6.295 1.00 0.00 C ATOM 402 CE1 PHE A 25 -1.852 -4.044 5.572 1.00 0.00 C ATOM 403 CE2 PHE A 25 -0.165 -5.330 6.593 1.00 0.00 C ATOM 404 CZ PHE A 25 -0.662 -4.120 6.226 1.00 0.00 C ATOM 0 H PHE A 25 -4.347 -6.533 3.308 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.015 -8.367 3.411 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.861 -7.630 5.734 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.377 -8.558 5.817 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.519 -5.169 4.751 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.493 -7.478 6.588 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.247 -3.082 5.281 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.780 -5.390 7.112 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.112 -3.219 6.454 1.00 0.00 H new ATOM 414 N MET A 26 -3.523 -10.357 3.637 1.00 0.00 N ATOM 415 CA MET A 26 -4.395 -11.504 3.450 1.00 0.00 C ATOM 416 C MET A 26 -5.175 -11.813 4.730 1.00 0.00 C ATOM 417 O MET A 26 -4.812 -11.350 5.809 1.00 0.00 O ATOM 418 CB MET A 26 -3.559 -12.723 3.056 1.00 0.00 C ATOM 419 CG MET A 26 -2.739 -12.440 1.795 1.00 0.00 C ATOM 420 SD MET A 26 -2.120 -13.969 1.114 1.00 0.00 S ATOM 421 CE MET A 26 -3.659 -14.808 0.784 1.00 0.00 C ATOM 0 H MET A 26 -2.541 -10.588 3.786 1.00 0.00 H new ATOM 0 HA MET A 26 -5.107 -11.270 2.659 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.892 -12.992 3.875 1.00 0.00 H new ATOM 0 HB3 MET A 26 -4.214 -13.578 2.885 1.00 0.00 H new ATOM 0 HG2 MET A 26 -3.356 -11.927 1.057 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.908 -11.776 2.033 1.00 0.00 H new ATOM 0 HE1 MET A 26 -3.555 -15.420 -0.112 1.00 0.00 H new ATOM 0 HE2 MET A 26 -3.915 -15.445 1.631 1.00 0.00 H new ATOM 0 HE3 MET A 26 -4.449 -14.073 0.631 1.00 0.00 H new ATOM 431 N MET A 27 -6.234 -12.592 4.565 1.00 0.00 N ATOM 432 CA MET A 27 -7.070 -12.968 5.692 1.00 0.00 C ATOM 433 C MET A 27 -6.278 -13.791 6.711 1.00 0.00 C ATOM 434 O MET A 27 -6.474 -13.648 7.917 1.00 0.00 O ATOM 435 CB MET A 27 -8.264 -13.785 5.194 1.00 0.00 C ATOM 436 CG MET A 27 -9.412 -12.871 4.764 1.00 0.00 C ATOM 437 SD MET A 27 -10.702 -12.888 5.999 1.00 0.00 S ATOM 438 CE MET A 27 -11.467 -14.457 5.624 1.00 0.00 C ATOM 0 H MET A 27 -6.532 -12.973 3.667 1.00 0.00 H new ATOM 0 HA MET A 27 -7.420 -12.058 6.180 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.957 -14.409 4.355 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.604 -14.456 5.983 1.00 0.00 H new ATOM 0 HG2 MET A 27 -9.045 -11.854 4.624 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.811 -13.201 3.805 1.00 0.00 H new ATOM 0 HE1 MET A 27 -12.507 -14.296 5.340 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.935 -14.933 4.800 1.00 0.00 H new ATOM 0 HE3 MET A 27 -11.426 -15.101 6.503 1.00 0.00 H new ATOM 448 N SER A 28 -5.399 -14.634 6.188 1.00 0.00 N ATOM 449 CA SER A 28 -4.577 -15.480 7.037 1.00 0.00 C ATOM 450 C SER A 28 -3.616 -14.619 7.858 1.00 0.00 C ATOM 451 O SER A 28 -4.005 -14.044 8.874 1.00 0.00 O ATOM 452 CB SER A 28 -3.798 -16.501 6.206 1.00 0.00 C ATOM 453 OG SER A 28 -2.808 -17.174 6.980 1.00 0.00 O ATOM 0 H SER A 28 -5.238 -14.749 5.187 1.00 0.00 H new ATOM 0 HA SER A 28 -5.233 -16.028 7.714 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.490 -17.232 5.788 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.321 -15.997 5.366 1.00 0.00 H new ATOM 0 HG SER A 28 -2.333 -17.819 6.415 1.00 0.00 H new ATOM 459 N ASP A 29 -2.378 -14.558 7.389 1.00 0.00 N ATOM 460 CA ASP A 29 -1.358 -13.777 8.068 1.00 0.00 C ATOM 461 C ASP A 29 -1.583 -12.292 7.779 1.00 0.00 C ATOM 462 O ASP A 29 -0.935 -11.721 6.902 1.00 0.00 O ATOM 463 CB ASP A 29 0.041 -14.148 7.572 1.00 0.00 C ATOM 464 CG ASP A 29 1.171 -13.884 8.569 1.00 0.00 C ATOM 465 OD1 ASP A 29 0.912 -13.136 9.536 1.00 0.00 O ATOM 466 OD2 ASP A 29 2.270 -14.435 8.341 1.00 0.00 O ATOM 0 H ASP A 29 -2.058 -15.037 6.547 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.429 -13.985 9.136 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.048 -15.206 7.309 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.246 -13.591 6.658 1.00 0.00 H new ATOM 471 N LEU A 30 -2.502 -11.707 8.534 1.00 0.00 N ATOM 472 CA LEU A 30 -2.821 -10.299 8.370 1.00 0.00 C ATOM 473 C LEU A 30 -1.637 -9.455 8.847 1.00 0.00 C ATOM 474 O LEU A 30 -1.610 -8.242 8.638 1.00 0.00 O ATOM 475 CB LEU A 30 -4.139 -9.963 9.070 1.00 0.00 C ATOM 476 CG LEU A 30 -5.402 -10.551 8.438 1.00 0.00 C ATOM 477 CD1 LEU A 30 -6.452 -10.866 9.506 1.00 0.00 C ATOM 478 CD2 LEU A 30 -5.951 -9.627 7.349 1.00 0.00 C ATOM 0 H LEU A 30 -3.036 -12.183 9.261 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.978 -10.063 7.318 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.078 -10.309 10.102 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.244 -8.879 9.103 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.138 -11.493 7.957 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.340 -11.283 9.031 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.046 -11.589 10.214 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.719 -9.951 10.035 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.849 -10.068 6.916 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.196 -8.658 7.784 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.200 -9.496 6.570 1.00 0.00 H new ATOM 490 N THR A 31 -0.688 -10.128 9.481 1.00 0.00 N ATOM 491 CA THR A 31 0.495 -9.455 9.990 1.00 0.00 C ATOM 492 C THR A 31 1.562 -9.353 8.900 1.00 0.00 C ATOM 493 O THR A 31 2.377 -8.431 8.907 1.00 0.00 O ATOM 494 CB THR A 31 0.967 -10.207 11.236 1.00 0.00 C ATOM 495 OG1 THR A 31 0.788 -9.272 12.295 1.00 0.00 O ATOM 496 CG2 THR A 31 2.474 -10.470 11.223 1.00 0.00 C ATOM 0 H THR A 31 -0.714 -11.133 9.654 1.00 0.00 H new ATOM 0 HA THR A 31 0.272 -8.428 10.278 1.00 0.00 H new ATOM 0 HB THR A 31 0.433 -11.154 11.313 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.068 -9.679 13.141 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.758 -11.006 12.129 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.731 -11.071 10.350 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.009 -9.521 11.181 1.00 0.00 H new ATOM 504 N ILE A 32 1.523 -10.314 7.988 1.00 0.00 N ATOM 505 CA ILE A 32 2.477 -10.345 6.892 1.00 0.00 C ATOM 506 C ILE A 32 1.805 -9.824 5.621 1.00 0.00 C ATOM 507 O ILE A 32 0.955 -10.501 5.043 1.00 0.00 O ATOM 508 CB ILE A 32 3.076 -11.745 6.742 1.00 0.00 C ATOM 509 CG1 ILE A 32 4.262 -11.938 7.690 1.00 0.00 C ATOM 510 CG2 ILE A 32 3.454 -12.027 5.287 1.00 0.00 C ATOM 511 CD1 ILE A 32 4.689 -13.406 7.741 1.00 0.00 C ATOM 0 H ILE A 32 0.846 -11.077 7.986 1.00 0.00 H new ATOM 0 HA ILE A 32 3.318 -9.684 7.101 1.00 0.00 H new ATOM 0 HB ILE A 32 2.316 -12.474 7.024 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.099 -11.323 7.360 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.992 -11.599 8.690 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.877 -13.028 5.209 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.565 -11.959 4.660 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.190 -11.295 4.954 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.533 -13.516 8.422 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.857 -14.015 8.094 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.982 -13.735 6.744 1.00 0.00 H new ATOM 523 N PRO A 33 2.210 -8.628 5.222 1.00 0.00 N ATOM 524 CA PRO A 33 1.640 -7.990 3.993 1.00 0.00 C ATOM 525 C PRO A 33 1.564 -8.797 2.651 1.00 0.00 C ATOM 526 O PRO A 33 2.228 -9.820 2.500 1.00 0.00 O ATOM 527 CB PRO A 33 2.488 -6.704 3.864 1.00 0.00 C ATOM 528 CG PRO A 33 2.997 -6.396 5.272 1.00 0.00 C ATOM 529 CD PRO A 33 3.233 -7.769 5.897 1.00 0.00 C ATOM 0 HA PRO A 33 0.568 -7.857 4.138 1.00 0.00 H new ATOM 0 HB2 PRO A 33 3.317 -6.851 3.172 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.891 -5.879 3.475 1.00 0.00 H new ATOM 0 HG2 PRO A 33 3.915 -5.809 5.243 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.268 -5.820 5.841 1.00 0.00 H new ATOM 0 HD2 PRO A 33 4.246 -8.127 5.713 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.094 -7.750 6.978 1.00 0.00 H new ATOM 537 N VAL A 34 0.749 -8.290 1.738 1.00 0.00 N ATOM 538 CA VAL A 34 0.578 -8.933 0.446 1.00 0.00 C ATOM 539 C VAL A 34 0.813 -7.907 -0.665 1.00 0.00 C ATOM 540 O VAL A 34 1.413 -8.223 -1.690 1.00 0.00 O ATOM 541 CB VAL A 34 -0.798 -9.595 0.368 1.00 0.00 C ATOM 542 CG1 VAL A 34 -1.678 -8.908 -0.680 1.00 0.00 C ATOM 543 CG2 VAL A 34 -0.673 -11.092 0.082 1.00 0.00 C ATOM 0 H VAL A 34 0.199 -7.441 1.867 1.00 0.00 H new ATOM 0 HA VAL A 34 1.313 -9.727 0.315 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.280 -9.480 1.339 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.651 -9.398 -0.716 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.809 -7.859 -0.414 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.201 -8.977 -1.658 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.667 -11.537 0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.161 -11.239 -0.869 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.102 -11.568 0.879 1.00 0.00 H new ATOM 553 N LYS A 35 0.327 -6.699 -0.422 1.00 0.00 N ATOM 554 CA LYS A 35 0.476 -5.624 -1.389 1.00 0.00 C ATOM 555 C LYS A 35 1.000 -4.374 -0.679 1.00 0.00 C ATOM 556 O LYS A 35 0.519 -4.018 0.396 1.00 0.00 O ATOM 557 CB LYS A 35 -0.834 -5.398 -2.144 1.00 0.00 C ATOM 558 CG LYS A 35 -1.404 -6.720 -2.662 1.00 0.00 C ATOM 559 CD LYS A 35 -1.661 -6.655 -4.168 1.00 0.00 C ATOM 560 CE LYS A 35 -0.693 -7.563 -4.929 1.00 0.00 C ATOM 561 NZ LYS A 35 -1.370 -8.185 -6.090 1.00 0.00 N ATOM 0 H LYS A 35 -0.170 -6.440 0.430 1.00 0.00 H new ATOM 0 HA LYS A 35 1.212 -5.893 -2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.559 -4.918 -1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.664 -4.719 -2.980 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.709 -7.530 -2.443 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.334 -6.948 -2.141 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.688 -6.954 -4.379 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.551 -5.628 -4.515 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.166 -6.985 -5.268 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.313 -8.338 -4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.699 -8.798 -6.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.176 -8.753 -5.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.711 -7.442 -6.732 1.00 0.00 H new ATOM 575 N ARG A 36 1.980 -3.742 -1.308 1.00 0.00 N ATOM 576 CA ARG A 36 2.574 -2.539 -0.751 1.00 0.00 C ATOM 577 C ARG A 36 3.002 -1.589 -1.871 1.00 0.00 C ATOM 578 O ARG A 36 3.958 -1.866 -2.593 1.00 0.00 O ATOM 579 CB ARG A 36 3.791 -2.877 0.114 1.00 0.00 C ATOM 580 CG ARG A 36 3.707 -4.309 0.645 1.00 0.00 C ATOM 581 CD ARG A 36 4.714 -4.536 1.774 1.00 0.00 C ATOM 582 NE ARG A 36 5.660 -5.611 1.400 1.00 0.00 N ATOM 583 CZ ARG A 36 5.288 -6.851 1.054 1.00 0.00 C ATOM 584 NH1 ARG A 36 3.990 -7.180 1.031 1.00 0.00 N ATOM 585 NH2 ARG A 36 6.216 -7.762 0.730 1.00 0.00 N ATOM 0 H ARG A 36 2.378 -4.041 -2.199 1.00 0.00 H new ATOM 0 HA ARG A 36 1.821 -2.055 -0.129 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.702 -2.756 -0.471 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.853 -2.179 0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.698 -4.507 1.007 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.899 -5.013 -0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.260 -3.614 1.976 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.190 -4.804 2.691 1.00 0.00 H new ATOM 0 HE ARG A 36 6.657 -5.395 1.406 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.284 -6.486 1.277 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.708 -8.124 0.767 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.205 -7.511 0.747 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.934 -8.706 0.467 1.00 0.00 H new ATOM 599 N GLY A 37 2.272 -0.489 -1.980 1.00 0.00 N ATOM 600 CA GLY A 37 2.563 0.504 -3.001 1.00 0.00 C ATOM 601 C GLY A 37 1.871 1.832 -2.688 1.00 0.00 C ATOM 602 O GLY A 37 1.343 2.018 -1.592 1.00 0.00 O ATOM 0 H GLY A 37 1.480 -0.263 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.640 0.658 -3.067 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.233 0.138 -3.973 1.00 0.00 H new ATOM 606 N CYS A 38 1.894 2.721 -3.671 1.00 0.00 N ATOM 607 CA CYS A 38 1.275 4.025 -3.514 1.00 0.00 C ATOM 608 C CYS A 38 0.077 4.106 -4.462 1.00 0.00 C ATOM 609 O CYS A 38 0.047 3.430 -5.489 1.00 0.00 O ATOM 610 CB CYS A 38 2.274 5.159 -3.757 1.00 0.00 C ATOM 611 SG CYS A 38 3.874 4.970 -2.891 1.00 0.00 S ATOM 0 H CYS A 38 2.332 2.563 -4.579 1.00 0.00 H new ATOM 0 HA CYS A 38 0.932 4.146 -2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.463 5.235 -4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.818 6.099 -3.447 1.00 0.00 H new ATOM 616 N ILE A 39 -0.882 4.939 -4.084 1.00 0.00 N ATOM 617 CA ILE A 39 -2.079 5.117 -4.889 1.00 0.00 C ATOM 618 C ILE A 39 -2.696 6.482 -4.583 1.00 0.00 C ATOM 619 O ILE A 39 -2.289 7.153 -3.634 1.00 0.00 O ATOM 620 CB ILE A 39 -3.042 3.947 -4.683 1.00 0.00 C ATOM 621 CG1 ILE A 39 -4.056 3.863 -5.826 1.00 0.00 C ATOM 622 CG2 ILE A 39 -3.724 4.032 -3.316 1.00 0.00 C ATOM 623 CD1 ILE A 39 -4.569 2.432 -6.001 1.00 0.00 C ATOM 0 H ILE A 39 -0.854 5.498 -3.231 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.829 5.111 -5.950 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.464 3.023 -4.697 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.893 4.531 -5.624 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.594 4.203 -6.753 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.403 3.188 -3.195 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.969 4.005 -2.530 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.286 4.963 -3.247 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.288 2.401 -6.820 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.733 1.771 -6.227 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.052 2.104 -5.081 1.00 0.00 H new ATOM 635 N ASP A 40 -3.668 6.854 -5.402 1.00 0.00 N ATOM 636 CA ASP A 40 -4.345 8.128 -5.230 1.00 0.00 C ATOM 637 C ASP A 40 -5.441 7.980 -4.171 1.00 0.00 C ATOM 638 O ASP A 40 -5.568 8.820 -3.282 1.00 0.00 O ATOM 639 CB ASP A 40 -5.006 8.581 -6.533 1.00 0.00 C ATOM 640 CG ASP A 40 -6.173 7.712 -7.003 1.00 0.00 C ATOM 641 OD1 ASP A 40 -7.296 7.953 -6.510 1.00 0.00 O ATOM 642 OD2 ASP A 40 -5.916 6.824 -7.846 1.00 0.00 O ATOM 0 H ASP A 40 -4.003 6.295 -6.187 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.602 8.866 -4.927 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.362 9.603 -6.406 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.250 8.603 -7.318 1.00 0.00 H new ATOM 647 N VAL A 41 -6.204 6.906 -4.303 1.00 0.00 N ATOM 648 CA VAL A 41 -7.284 6.635 -3.369 1.00 0.00 C ATOM 649 C VAL A 41 -7.110 5.232 -2.786 1.00 0.00 C ATOM 650 O VAL A 41 -6.719 4.306 -3.494 1.00 0.00 O ATOM 651 CB VAL A 41 -8.635 6.832 -4.061 1.00 0.00 C ATOM 652 CG1 VAL A 41 -9.671 5.837 -3.534 1.00 0.00 C ATOM 653 CG2 VAL A 41 -9.128 8.271 -3.902 1.00 0.00 C ATOM 0 H VAL A 41 -6.096 6.212 -5.043 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.254 7.338 -2.536 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.497 6.641 -5.125 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.622 5.998 -4.042 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.327 4.820 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.803 5.983 -2.462 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.090 8.384 -4.403 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.241 8.502 -2.843 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.405 8.955 -4.347 1.00 0.00 H new ATOM 663 N CYS A 42 -7.409 5.119 -1.500 1.00 0.00 N ATOM 664 CA CYS A 42 -7.290 3.845 -0.813 1.00 0.00 C ATOM 665 C CYS A 42 -8.465 2.960 -1.235 1.00 0.00 C ATOM 666 O CYS A 42 -9.602 3.425 -1.310 1.00 0.00 O ATOM 667 CB CYS A 42 -7.227 4.024 0.705 1.00 0.00 C ATOM 668 SG CYS A 42 -6.131 2.843 1.572 1.00 0.00 S ATOM 0 H CYS A 42 -7.734 5.890 -0.916 1.00 0.00 H new ATOM 0 HA CYS A 42 -6.354 3.363 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.891 5.038 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.234 3.928 1.110 1.00 0.00 H new ATOM 673 N PRO A 43 -8.151 1.700 -1.499 1.00 0.00 N ATOM 674 CA PRO A 43 -9.198 0.717 -1.924 1.00 0.00 C ATOM 675 C PRO A 43 -10.182 0.110 -0.867 1.00 0.00 C ATOM 676 O PRO A 43 -9.949 0.216 0.337 1.00 0.00 O ATOM 677 CB PRO A 43 -8.362 -0.364 -2.646 1.00 0.00 C ATOM 678 CG PRO A 43 -6.925 0.158 -2.658 1.00 0.00 C ATOM 679 CD PRO A 43 -6.840 1.060 -1.428 1.00 0.00 C ATOM 0 HA PRO A 43 -9.943 1.241 -2.522 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.426 -1.320 -2.126 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.727 -0.528 -3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.205 -0.658 -2.603 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.710 0.711 -3.572 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.700 0.496 -0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.021 1.777 -1.491 1.00 0.00 H new ATOM 687 N LYS A 44 -11.242 -0.503 -1.374 1.00 0.00 N ATOM 688 CA LYS A 44 -12.238 -1.114 -0.511 1.00 0.00 C ATOM 689 C LYS A 44 -11.689 -2.430 0.043 1.00 0.00 C ATOM 690 O LYS A 44 -10.968 -3.146 -0.648 1.00 0.00 O ATOM 691 CB LYS A 44 -13.568 -1.266 -1.252 1.00 0.00 C ATOM 692 CG LYS A 44 -14.170 0.101 -1.586 1.00 0.00 C ATOM 693 CD LYS A 44 -15.022 0.624 -0.427 1.00 0.00 C ATOM 694 CE LYS A 44 -16.068 1.624 -0.924 1.00 0.00 C ATOM 695 NZ LYS A 44 -17.410 1.266 -0.412 1.00 0.00 N ATOM 0 H LYS A 44 -11.432 -0.589 -2.372 1.00 0.00 H new ATOM 0 HA LYS A 44 -12.447 -0.471 0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.414 -1.833 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.267 -1.835 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -13.372 0.810 -1.804 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -14.781 0.023 -2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -15.518 -0.210 0.070 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -14.381 1.101 0.314 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -15.803 2.629 -0.596 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.079 1.636 -2.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -18.109 1.954 -0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -17.666 0.315 -0.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.399 1.277 0.628 1.00 0.00 H new ATOM 709 N ASN A 45 -12.053 -2.709 1.286 1.00 0.00 N ATOM 710 CA ASN A 45 -11.606 -3.926 1.942 1.00 0.00 C ATOM 711 C ASN A 45 -12.556 -5.071 1.585 1.00 0.00 C ATOM 712 O ASN A 45 -13.758 -4.859 1.431 1.00 0.00 O ATOM 713 CB ASN A 45 -11.608 -3.766 3.464 1.00 0.00 C ATOM 714 CG ASN A 45 -11.017 -2.416 3.874 1.00 0.00 C ATOM 715 OD1 ASN A 45 -9.814 -2.216 3.892 1.00 0.00 O ATOM 716 ND2 ASN A 45 -11.928 -1.504 4.201 1.00 0.00 N ATOM 0 H ASN A 45 -12.653 -2.113 1.856 1.00 0.00 H new ATOM 0 HA ASN A 45 -10.591 -4.137 1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -12.627 -3.850 3.841 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.032 -4.572 3.919 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.635 -0.570 4.489 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.920 -1.738 4.164 1.00 0.00 H new ATOM 723 N SER A 46 -11.981 -6.258 1.463 1.00 0.00 N ATOM 724 CA SER A 46 -12.762 -7.437 1.128 1.00 0.00 C ATOM 725 C SER A 46 -12.636 -8.482 2.238 1.00 0.00 C ATOM 726 O SER A 46 -11.884 -8.291 3.192 1.00 0.00 O ATOM 727 CB SER A 46 -12.319 -8.028 -0.212 1.00 0.00 C ATOM 728 OG SER A 46 -10.924 -8.319 -0.231 1.00 0.00 O ATOM 0 H SER A 46 -10.984 -6.429 1.590 1.00 0.00 H new ATOM 0 HA SER A 46 -13.807 -7.140 1.036 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.882 -8.940 -0.410 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.554 -7.327 -1.013 1.00 0.00 H new ATOM 0 HG SER A 46 -10.680 -8.696 -1.102 1.00 0.00 H new ATOM 734 N LEU A 47 -13.383 -9.565 2.075 1.00 0.00 N ATOM 735 CA LEU A 47 -13.363 -10.641 3.052 1.00 0.00 C ATOM 736 C LEU A 47 -12.194 -11.580 2.746 1.00 0.00 C ATOM 737 O LEU A 47 -12.074 -12.644 3.351 1.00 0.00 O ATOM 738 CB LEU A 47 -14.721 -11.345 3.100 1.00 0.00 C ATOM 739 CG LEU A 47 -15.888 -10.514 3.638 1.00 0.00 C ATOM 740 CD1 LEU A 47 -17.230 -11.143 3.257 1.00 0.00 C ATOM 741 CD2 LEU A 47 -15.761 -10.304 5.148 1.00 0.00 C ATOM 0 H LEU A 47 -14.005 -9.720 1.282 1.00 0.00 H new ATOM 0 HA LEU A 47 -13.199 -10.244 4.054 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -14.972 -11.678 2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -14.623 -12.239 3.716 1.00 0.00 H new ATOM 0 HG LEU A 47 -15.850 -9.529 3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -18.043 -10.533 3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -17.311 -11.198 2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -17.293 -12.147 3.676 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -16.603 -9.711 5.505 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -15.760 -11.271 5.651 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -14.830 -9.781 5.366 1.00 0.00 H new ATOM 753 N LEU A 48 -11.362 -11.150 1.809 1.00 0.00 N ATOM 754 CA LEU A 48 -10.206 -11.940 1.416 1.00 0.00 C ATOM 755 C LEU A 48 -8.934 -11.262 1.929 1.00 0.00 C ATOM 756 O LEU A 48 -8.134 -11.884 2.626 1.00 0.00 O ATOM 757 CB LEU A 48 -10.210 -12.179 -0.094 1.00 0.00 C ATOM 758 CG LEU A 48 -11.481 -12.807 -0.672 1.00 0.00 C ATOM 759 CD1 LEU A 48 -12.099 -11.905 -1.741 1.00 0.00 C ATOM 760 CD2 LEU A 48 -11.205 -14.216 -1.199 1.00 0.00 C ATOM 0 H LEU A 48 -11.465 -10.266 1.311 1.00 0.00 H new ATOM 0 HA LEU A 48 -10.246 -12.929 1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.041 -11.225 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -9.366 -12.822 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.212 -12.902 0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.000 -12.374 -2.136 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.354 -10.941 -1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.383 -11.756 -2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -12.124 -14.639 -1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -10.450 -14.169 -1.984 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -10.844 -14.845 -0.385 1.00 0.00 H new ATOM 772 N VAL A 49 -8.787 -9.998 1.564 1.00 0.00 N ATOM 773 CA VAL A 49 -7.625 -9.229 1.978 1.00 0.00 C ATOM 774 C VAL A 49 -8.084 -7.885 2.546 1.00 0.00 C ATOM 775 O VAL A 49 -9.052 -7.300 2.061 1.00 0.00 O ATOM 776 CB VAL A 49 -6.651 -9.082 0.808 1.00 0.00 C ATOM 777 CG1 VAL A 49 -6.483 -10.408 0.064 1.00 0.00 C ATOM 778 CG2 VAL A 49 -7.100 -7.972 -0.144 1.00 0.00 C ATOM 0 H VAL A 49 -9.453 -9.486 0.986 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.085 -9.749 2.769 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.680 -8.801 1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.785 -10.275 -0.763 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.095 -11.163 0.748 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.449 -10.732 -0.324 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.390 -7.889 -0.967 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -8.087 -8.209 -0.540 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -7.143 -7.026 0.395 1.00 0.00 H new ATOM 788 N LYS A 50 -7.368 -7.434 3.566 1.00 0.00 N ATOM 789 CA LYS A 50 -7.690 -6.169 4.205 1.00 0.00 C ATOM 790 C LYS A 50 -6.769 -5.077 3.657 1.00 0.00 C ATOM 791 O LYS A 50 -5.567 -5.293 3.504 1.00 0.00 O ATOM 792 CB LYS A 50 -7.639 -6.310 5.727 1.00 0.00 C ATOM 793 CG LYS A 50 -8.071 -5.012 6.413 1.00 0.00 C ATOM 794 CD LYS A 50 -9.042 -5.294 7.560 1.00 0.00 C ATOM 795 CE LYS A 50 -8.463 -4.827 8.897 1.00 0.00 C ATOM 796 NZ LYS A 50 -8.749 -5.817 9.960 1.00 0.00 N ATOM 0 H LYS A 50 -6.566 -7.922 3.966 1.00 0.00 H new ATOM 0 HA LYS A 50 -8.712 -5.872 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.289 -7.126 6.042 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.627 -6.571 6.038 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.194 -4.489 6.795 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.544 -4.352 5.686 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.988 -4.787 7.373 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.256 -6.362 7.606 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.386 -4.685 8.804 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.890 -3.861 9.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.349 -5.485 10.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.778 -5.932 10.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.321 -6.731 9.708 1.00 0.00 H new ATOM 810 N TYR A 51 -7.367 -3.928 3.378 1.00 0.00 N ATOM 811 CA TYR A 51 -6.615 -2.803 2.851 1.00 0.00 C ATOM 812 C TYR A 51 -6.390 -1.741 3.930 1.00 0.00 C ATOM 813 O TYR A 51 -7.259 -1.509 4.769 1.00 0.00 O ATOM 814 CB TYR A 51 -7.476 -2.205 1.736 1.00 0.00 C ATOM 815 CG TYR A 51 -7.671 -3.133 0.535 1.00 0.00 C ATOM 816 CD1 TYR A 51 -8.317 -4.340 0.695 1.00 0.00 C ATOM 817 CD2 TYR A 51 -7.200 -2.760 -0.708 1.00 0.00 C ATOM 818 CE1 TYR A 51 -8.500 -5.214 -0.436 1.00 0.00 C ATOM 819 CE2 TYR A 51 -7.383 -3.633 -1.838 1.00 0.00 C ATOM 820 CZ TYR A 51 -8.023 -4.817 -1.646 1.00 0.00 C ATOM 821 OH TYR A 51 -8.197 -5.642 -2.713 1.00 0.00 O ATOM 0 H TYR A 51 -8.363 -3.752 3.507 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.637 -3.128 2.496 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.453 -1.946 2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.017 -1.277 1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.686 -4.631 1.668 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.695 -1.814 -0.833 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -9.004 -6.163 -0.325 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.020 -3.354 -2.816 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.807 -5.230 -3.512 1.00 0.00 H new ATOM 831 N VAL A 52 -5.218 -1.124 3.872 1.00 0.00 N ATOM 832 CA VAL A 52 -4.868 -0.093 4.834 1.00 0.00 C ATOM 833 C VAL A 52 -4.254 1.100 4.096 1.00 0.00 C ATOM 834 O VAL A 52 -3.662 0.937 3.030 1.00 0.00 O ATOM 835 CB VAL A 52 -3.944 -0.670 5.907 1.00 0.00 C ATOM 836 CG1 VAL A 52 -3.086 0.427 6.541 1.00 0.00 C ATOM 837 CG2 VAL A 52 -4.743 -1.425 6.971 1.00 0.00 C ATOM 0 H VAL A 52 -4.500 -1.318 3.174 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.759 0.266 5.350 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.274 -1.381 5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.438 -0.011 7.301 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.475 0.901 5.773 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.732 1.174 7.002 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.062 -1.825 7.722 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.449 -0.744 7.447 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -5.289 -2.244 6.503 1.00 0.00 H new ATOM 847 N CYS A 53 -4.418 2.271 4.693 1.00 0.00 N ATOM 848 CA CYS A 53 -3.888 3.490 4.105 1.00 0.00 C ATOM 849 C CYS A 53 -2.759 4.003 5.001 1.00 0.00 C ATOM 850 O CYS A 53 -2.677 3.641 6.173 1.00 0.00 O ATOM 851 CB CYS A 53 -4.981 4.542 3.904 1.00 0.00 C ATOM 852 SG CYS A 53 -6.548 3.900 3.212 1.00 0.00 S ATOM 0 H CYS A 53 -4.910 2.402 5.577 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.494 3.277 3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.191 5.015 4.863 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.600 5.319 3.242 1.00 0.00 H new ATOM 857 N CYS A 54 -1.915 4.839 4.414 1.00 0.00 N ATOM 858 CA CYS A 54 -0.793 5.405 5.143 1.00 0.00 C ATOM 859 C CYS A 54 -0.243 6.584 4.339 1.00 0.00 C ATOM 860 O CYS A 54 0.095 6.436 3.165 1.00 0.00 O ATOM 861 CB CYS A 54 0.284 4.356 5.430 1.00 0.00 C ATOM 862 SG CYS A 54 0.915 3.482 3.951 1.00 0.00 S ATOM 0 H CYS A 54 -1.986 5.138 3.441 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.131 5.758 6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.120 4.842 5.932 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -0.121 3.620 6.125 1.00 0.00 H new ATOM 867 N ASN A 55 -0.168 7.729 5.002 1.00 0.00 N ATOM 868 CA ASN A 55 0.336 8.933 4.363 1.00 0.00 C ATOM 869 C ASN A 55 1.796 9.145 4.767 1.00 0.00 C ATOM 870 O ASN A 55 2.402 10.156 4.412 1.00 0.00 O ATOM 871 CB ASN A 55 -0.460 10.164 4.800 1.00 0.00 C ATOM 872 CG ASN A 55 -0.759 10.118 6.301 1.00 0.00 C ATOM 873 OD1 ASN A 55 0.317 10.252 7.070 1.00 0.00 O flip ATOM 874 ND2 ASN A 55 -1.891 9.972 6.729 1.00 0.00 N flip ATOM 0 H ASN A 55 -0.448 7.848 5.976 1.00 0.00 H new ATOM 0 HA ASN A 55 0.241 8.808 3.284 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.102 11.068 4.565 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.394 10.215 4.241 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.673 9.875 6.081 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.057 9.947 7.735 1.00 0.00 H new ATOM 881 N THR A 56 2.321 8.177 5.504 1.00 0.00 N ATOM 882 CA THR A 56 3.698 8.246 5.960 1.00 0.00 C ATOM 883 C THR A 56 4.622 7.520 4.979 1.00 0.00 C ATOM 884 O THR A 56 4.160 6.738 4.150 1.00 0.00 O ATOM 885 CB THR A 56 3.756 7.682 7.380 1.00 0.00 C ATOM 886 OG1 THR A 56 3.185 6.382 7.261 1.00 0.00 O ATOM 887 CG2 THR A 56 2.815 8.415 8.340 1.00 0.00 C ATOM 0 H THR A 56 1.817 7.340 5.797 1.00 0.00 H new ATOM 0 HA THR A 56 4.053 9.276 5.990 1.00 0.00 H new ATOM 0 HB THR A 56 4.778 7.745 7.754 1.00 0.00 H new ATOM 0 HG1 THR A 56 3.185 5.943 8.137 1.00 0.00 H new ATOM 0 HG21 THR A 56 2.895 7.975 9.334 1.00 0.00 H new ATOM 0 HG22 THR A 56 3.090 9.469 8.386 1.00 0.00 H new ATOM 0 HG23 THR A 56 1.789 8.323 7.984 1.00 0.00 H new ATOM 895 N ASP A 57 5.910 7.804 5.108 1.00 0.00 N ATOM 896 CA ASP A 57 6.902 7.186 4.244 1.00 0.00 C ATOM 897 C ASP A 57 7.244 5.795 4.781 1.00 0.00 C ATOM 898 O ASP A 57 6.942 5.477 5.930 1.00 0.00 O ATOM 899 CB ASP A 57 8.190 8.010 4.209 1.00 0.00 C ATOM 900 CG ASP A 57 8.122 9.281 3.360 1.00 0.00 C ATOM 901 OD1 ASP A 57 7.513 10.258 3.847 1.00 0.00 O ATOM 902 OD2 ASP A 57 8.681 9.248 2.242 1.00 0.00 O ATOM 0 H ASP A 57 6.289 8.453 5.797 1.00 0.00 H new ATOM 0 HA ASP A 57 6.485 7.126 3.239 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.454 8.287 5.230 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.996 7.381 3.830 1.00 0.00 H new ATOM 907 N ARG A 58 7.871 5.003 3.923 1.00 0.00 N ATOM 908 CA ARG A 58 8.258 3.653 4.297 1.00 0.00 C ATOM 909 C ARG A 58 7.175 3.012 5.168 1.00 0.00 C ATOM 910 O ARG A 58 7.482 2.284 6.110 1.00 0.00 O ATOM 911 CB ARG A 58 9.583 3.653 5.061 1.00 0.00 C ATOM 912 CG ARG A 58 10.745 4.048 4.145 1.00 0.00 C ATOM 913 CD ARG A 58 12.089 3.858 4.852 1.00 0.00 C ATOM 914 NE ARG A 58 12.440 5.082 5.607 1.00 0.00 N ATOM 915 CZ ARG A 58 13.388 5.135 6.553 1.00 0.00 C ATOM 916 NH1 ARG A 58 14.085 4.034 6.865 1.00 0.00 N ATOM 917 NH2 ARG A 58 13.639 6.289 7.186 1.00 0.00 N ATOM 0 H ARG A 58 8.120 5.270 2.971 1.00 0.00 H new ATOM 0 HA ARG A 58 8.380 3.076 3.380 1.00 0.00 H new ATOM 0 HB2 ARG A 58 9.524 4.348 5.899 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.765 2.663 5.480 1.00 0.00 H new ATOM 0 HG2 ARG A 58 10.719 3.445 3.238 1.00 0.00 H new ATOM 0 HG3 ARG A 58 10.635 5.088 3.839 1.00 0.00 H new ATOM 0 HD2 ARG A 58 12.036 3.006 5.529 1.00 0.00 H new ATOM 0 HD3 ARG A 58 12.866 3.636 4.121 1.00 0.00 H new ATOM 0 HE ARG A 58 11.929 5.938 5.394 1.00 0.00 H new ATOM 0 HH11 ARG A 58 13.894 3.156 6.383 1.00 0.00 H new ATOM 0 HH12 ARG A 58 14.807 4.074 7.585 1.00 0.00 H new ATOM 0 HH21 ARG A 58 13.109 7.127 6.948 1.00 0.00 H new ATOM 0 HH22 ARG A 58 14.360 6.329 7.906 1.00 0.00 H new ATOM 931 N CYS A 59 5.931 3.306 4.819 1.00 0.00 N ATOM 932 CA CYS A 59 4.801 2.767 5.558 1.00 0.00 C ATOM 933 C CYS A 59 4.473 1.385 4.991 1.00 0.00 C ATOM 934 O CYS A 59 4.333 0.419 5.741 1.00 0.00 O ATOM 935 CB CYS A 59 3.594 3.705 5.507 1.00 0.00 C ATOM 936 SG CYS A 59 2.860 3.925 3.845 1.00 0.00 S ATOM 0 H CYS A 59 5.681 3.909 4.036 1.00 0.00 H new ATOM 0 HA CYS A 59 5.063 2.674 6.612 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.826 3.323 6.180 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.894 4.681 5.888 1.00 0.00 H new ATOM 941 N ASN A 60 4.360 1.332 3.672 1.00 0.00 N ATOM 942 CA ASN A 60 4.050 0.084 2.996 1.00 0.00 C ATOM 943 C ASN A 60 5.309 -0.442 2.304 1.00 0.00 C ATOM 944 O ASN A 60 6.074 0.331 1.728 1.00 0.00 O ATOM 945 CB ASN A 60 2.973 0.287 1.929 1.00 0.00 C ATOM 946 CG ASN A 60 3.507 1.121 0.762 1.00 0.00 C ATOM 947 OD1 ASN A 60 3.306 2.321 0.681 1.00 0.00 O ATOM 948 ND2 ASN A 60 4.198 0.419 -0.132 1.00 0.00 N ATOM 0 H ASN A 60 4.478 2.134 3.053 1.00 0.00 H new ATOM 0 HA ASN A 60 3.688 -0.623 3.743 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.632 -0.681 1.563 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.108 0.783 2.370 1.00 0.00 H new ATOM 0 HD21 ASN A 60 4.598 0.884 -0.947 1.00 0.00 H new ATOM 0 HD22 ASN A 60 4.328 -0.584 -0.002 1.00 0.00 H new