USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 366 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 33 ASN : amide:sc= -0.0353 K(o=0.064,f=-0.76) USER MOD Set 1.2: A 36 LYS NZ :NH3+ 162:sc= 0.0996 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -122:sc= 0.1 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -159:sc= -0.528 (180deg=-2.35!) USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= -0.0172 (180deg=-0.486) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 79:sc= 1.16 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -9.06! C(o=-9.1!,f=-14!) USER MOD Single : A 26 SER OG : rot 80:sc= 0.795 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.6!) USER MOD Single : A 38 LYS NZ :NH3+ -150:sc= -0.677 (180deg=-2.14!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 32.375 -7.209 1.700 1.00 0.00 N ATOM 2 CA ALA A 1 31.723 -6.406 2.766 1.00 0.00 C ATOM 3 C ALA A 1 30.337 -6.952 3.090 1.00 0.00 C ATOM 4 O ALA A 1 29.895 -7.940 2.505 1.00 0.00 O ATOM 5 CB ALA A 1 31.627 -4.947 2.343 1.00 0.00 C ATOM 0 H1 ALA A 1 33.277 -7.588 2.053 1.00 0.00 H new ATOM 0 H2 ALA A 1 31.752 -7.996 1.428 1.00 0.00 H new ATOM 0 H3 ALA A 1 32.553 -6.606 0.871 1.00 0.00 H new ATOM 0 HA ALA A 1 32.335 -6.475 3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 1 31.147 -4.370 3.133 1.00 0.00 H new ATOM 0 HB2 ALA A 1 32.628 -4.554 2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 1 31.037 -4.871 1.429 1.00 0.00 H new ATOM 13 N LYS A 2 29.655 -6.298 4.024 1.00 0.00 N ATOM 14 CA LYS A 2 28.316 -6.712 4.425 1.00 0.00 C ATOM 15 C LYS A 2 27.300 -6.371 3.337 1.00 0.00 C ATOM 16 O LYS A 2 27.617 -6.419 2.148 1.00 0.00 O ATOM 17 CB LYS A 2 27.934 -6.040 5.745 1.00 0.00 C ATOM 18 CG LYS A 2 28.973 -6.219 6.838 1.00 0.00 C ATOM 19 CD LYS A 2 28.640 -5.388 8.065 1.00 0.00 C ATOM 20 CE LYS A 2 29.761 -4.417 8.399 1.00 0.00 C ATOM 21 NZ LYS A 2 31.100 -4.983 8.076 1.00 0.00 N ATOM 0 H LYS A 2 30.008 -5.478 4.518 1.00 0.00 H new ATOM 0 HA LYS A 2 28.312 -7.793 4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 2 27.781 -4.975 5.571 1.00 0.00 H new ATOM 0 HB3 LYS A 2 26.983 -6.446 6.089 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.033 -7.271 7.115 1.00 0.00 H new ATOM 0 HG3 LYS A 2 29.954 -5.933 6.459 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.717 -4.835 7.892 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.462 -6.047 8.915 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.615 -3.490 7.845 1.00 0.00 H new ATOM 0 HE3 LYS A 2 29.719 -4.165 9.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 31.830 -4.481 8.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 31.118 -5.993 8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 31.288 -4.871 7.059 1.00 0.00 H new ATOM 35 N ILE A 3 26.079 -6.026 3.740 1.00 0.00 N ATOM 36 CA ILE A 3 25.037 -5.681 2.784 1.00 0.00 C ATOM 37 C ILE A 3 24.372 -4.353 3.135 1.00 0.00 C ATOM 38 O ILE A 3 23.146 -4.252 3.150 1.00 0.00 O ATOM 39 CB ILE A 3 23.958 -6.778 2.714 1.00 0.00 C ATOM 40 CG1 ILE A 3 24.587 -8.155 2.927 1.00 0.00 C ATOM 41 CG2 ILE A 3 23.230 -6.722 1.379 1.00 0.00 C ATOM 42 CD1 ILE A 3 25.364 -8.655 1.729 1.00 0.00 C ATOM 0 H ILE A 3 25.791 -5.979 4.717 1.00 0.00 H new ATOM 0 HA ILE A 3 25.522 -5.590 1.812 1.00 0.00 H new ATOM 0 HB ILE A 3 23.232 -6.604 3.508 1.00 0.00 H new ATOM 0 HG12 ILE A 3 25.252 -8.112 3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 3 23.801 -8.872 3.165 1.00 0.00 H new ATOM 0 HG21 ILE A 3 22.471 -7.504 1.345 1.00 0.00 H new ATOM 0 HG22 ILE A 3 22.754 -5.748 1.265 1.00 0.00 H new ATOM 0 HG23 ILE A 3 23.943 -6.874 0.569 1.00 0.00 H new ATOM 0 HD11 ILE A 3 25.782 -9.637 1.951 1.00 0.00 H new ATOM 0 HD12 ILE A 3 24.698 -8.730 0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 3 26.172 -7.959 1.503 1.00 0.00 H new ATOM 54 N PRO A 4 25.171 -3.310 3.419 1.00 0.00 N ATOM 55 CA PRO A 4 24.639 -1.989 3.763 1.00 0.00 C ATOM 56 C PRO A 4 23.578 -1.522 2.773 1.00 0.00 C ATOM 57 O PRO A 4 22.695 -0.738 3.119 1.00 0.00 O ATOM 58 CB PRO A 4 25.868 -1.083 3.696 1.00 0.00 C ATOM 59 CG PRO A 4 27.018 -1.984 3.983 1.00 0.00 C ATOM 60 CD PRO A 4 26.647 -3.331 3.421 1.00 0.00 C ATOM 0 HA PRO A 4 24.145 -1.986 4.735 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.964 -0.618 2.715 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.805 -0.276 4.426 1.00 0.00 H new ATOM 0 HG2 PRO A 4 27.931 -1.608 3.522 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.205 -2.047 5.055 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.048 -3.471 2.417 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.036 -4.143 4.035 1.00 0.00 H new ATOM 68 N ILE A 5 23.670 -2.011 1.539 1.00 0.00 N ATOM 69 CA ILE A 5 22.720 -1.644 0.500 1.00 0.00 C ATOM 70 C ILE A 5 21.305 -2.075 0.871 1.00 0.00 C ATOM 71 O ILE A 5 20.335 -1.385 0.564 1.00 0.00 O ATOM 72 CB ILE A 5 23.107 -2.268 -0.855 1.00 0.00 C ATOM 73 CG1 ILE A 5 22.640 -3.724 -0.936 1.00 0.00 C ATOM 74 CG2 ILE A 5 24.611 -2.177 -1.064 1.00 0.00 C ATOM 75 CD1 ILE A 5 21.227 -3.878 -1.455 1.00 0.00 C ATOM 0 H ILE A 5 24.394 -2.663 1.237 1.00 0.00 H new ATOM 0 HA ILE A 5 22.747 -0.558 0.410 1.00 0.00 H new ATOM 0 HB ILE A 5 22.609 -1.709 -1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 5 23.319 -4.279 -1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 5 22.705 -4.174 0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 5 24.872 -2.621 -2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 5 24.917 -1.131 -1.052 1.00 0.00 H new ATOM 0 HG23 ILE A 5 25.123 -2.714 -0.265 1.00 0.00 H new ATOM 0 HD11 ILE A 5 20.964 -4.935 -1.485 1.00 0.00 H new ATOM 0 HD12 ILE A 5 20.538 -3.351 -0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 5 21.160 -3.458 -2.459 1.00 0.00 H new ATOM 87 N LYS A 6 21.196 -3.218 1.536 1.00 0.00 N ATOM 88 CA LYS A 6 19.899 -3.734 1.952 1.00 0.00 C ATOM 89 C LYS A 6 19.351 -2.907 3.111 1.00 0.00 C ATOM 90 O LYS A 6 18.140 -2.833 3.317 1.00 0.00 O ATOM 91 CB LYS A 6 20.020 -5.213 2.346 1.00 0.00 C ATOM 92 CG LYS A 6 19.059 -5.652 3.442 1.00 0.00 C ATOM 93 CD LYS A 6 19.767 -5.778 4.781 1.00 0.00 C ATOM 94 CE LYS A 6 18.799 -5.616 5.942 1.00 0.00 C ATOM 95 NZ LYS A 6 19.288 -4.620 6.936 1.00 0.00 N ATOM 0 H LYS A 6 21.989 -3.804 1.798 1.00 0.00 H new ATOM 0 HA LYS A 6 19.202 -3.658 1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.849 -5.827 1.462 1.00 0.00 H new ATOM 0 HB3 LYS A 6 21.041 -5.406 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.245 -4.931 3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.611 -6.609 3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 6 20.254 -6.751 4.846 1.00 0.00 H new ATOM 0 HD3 LYS A 6 20.551 -5.024 4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 6 17.826 -5.303 5.563 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.656 -6.579 6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.478 -4.210 7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.921 -5.089 7.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.807 -3.865 6.444 1.00 0.00 H new ATOM 109 N ALA A 7 20.252 -2.283 3.861 1.00 0.00 N ATOM 110 CA ALA A 7 19.860 -1.458 4.995 1.00 0.00 C ATOM 111 C ALA A 7 19.192 -0.170 4.530 1.00 0.00 C ATOM 112 O ALA A 7 18.218 0.286 5.127 1.00 0.00 O ATOM 113 CB ALA A 7 21.068 -1.146 5.865 1.00 0.00 C ATOM 0 H ALA A 7 21.259 -2.333 3.703 1.00 0.00 H new ATOM 0 HA ALA A 7 19.137 -2.018 5.588 1.00 0.00 H new ATOM 0 HB1 ALA A 7 20.759 -0.529 6.709 1.00 0.00 H new ATOM 0 HB2 ALA A 7 21.500 -2.076 6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 7 21.812 -0.610 5.276 1.00 0.00 H new ATOM 119 N ILE A 8 19.719 0.410 3.458 1.00 0.00 N ATOM 120 CA ILE A 8 19.166 1.643 2.912 1.00 0.00 C ATOM 121 C ILE A 8 17.845 1.374 2.204 1.00 0.00 C ATOM 122 O ILE A 8 16.932 2.199 2.233 1.00 0.00 O ATOM 123 CB ILE A 8 20.143 2.320 1.929 1.00 0.00 C ATOM 124 CG1 ILE A 8 19.813 3.807 1.792 1.00 0.00 C ATOM 125 CG2 ILE A 8 20.097 1.639 0.569 1.00 0.00 C ATOM 126 CD1 ILE A 8 20.973 4.715 2.134 1.00 0.00 C ATOM 0 H ILE A 8 20.526 0.047 2.951 1.00 0.00 H new ATOM 0 HA ILE A 8 18.998 2.317 3.752 1.00 0.00 H new ATOM 0 HB ILE A 8 21.153 2.221 2.326 1.00 0.00 H new ATOM 0 HG12 ILE A 8 19.494 4.008 0.769 1.00 0.00 H new ATOM 0 HG13 ILE A 8 18.971 4.046 2.442 1.00 0.00 H new ATOM 0 HG21 ILE A 8 20.794 2.132 -0.109 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.377 0.591 0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 8 19.088 1.705 0.163 1.00 0.00 H new ATOM 0 HD11 ILE A 8 20.668 5.755 2.015 1.00 0.00 H new ATOM 0 HD12 ILE A 8 21.278 4.542 3.166 1.00 0.00 H new ATOM 0 HD13 ILE A 8 21.809 4.503 1.468 1.00 0.00 H new ATOM 138 N LYS A 9 17.749 0.210 1.571 1.00 0.00 N ATOM 139 CA LYS A 9 16.539 -0.173 0.860 1.00 0.00 C ATOM 140 C LYS A 9 15.412 -0.468 1.841 1.00 0.00 C ATOM 141 O LYS A 9 14.250 -0.170 1.571 1.00 0.00 O ATOM 142 CB LYS A 9 16.808 -1.393 -0.021 1.00 0.00 C ATOM 143 CG LYS A 9 18.063 -1.259 -0.867 1.00 0.00 C ATOM 144 CD LYS A 9 17.725 -1.046 -2.332 1.00 0.00 C ATOM 145 CE LYS A 9 16.848 -2.166 -2.863 1.00 0.00 C ATOM 146 NZ LYS A 9 17.079 -2.412 -4.313 1.00 0.00 N ATOM 0 H LYS A 9 18.496 -0.484 1.537 1.00 0.00 H new ATOM 0 HA LYS A 9 16.233 0.658 0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.897 -2.276 0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.952 -1.555 -0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.660 -0.422 -0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 9 18.673 -2.156 -0.760 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.214 -0.091 -2.455 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.644 -0.993 -2.916 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.048 -3.080 -2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.800 -1.915 -2.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.461 -3.184 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.864 -1.548 -4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 18.073 -2.677 -4.466 1.00 0.00 H new ATOM 160 N THR A 10 15.765 -1.044 2.986 1.00 0.00 N ATOM 161 CA THR A 10 14.778 -1.364 4.009 1.00 0.00 C ATOM 162 C THR A 10 14.200 -0.088 4.602 1.00 0.00 C ATOM 163 O THR A 10 12.987 0.042 4.763 1.00 0.00 O ATOM 164 CB THR A 10 15.405 -2.220 5.111 1.00 0.00 C ATOM 165 OG1 THR A 10 15.783 -3.488 4.606 1.00 0.00 O ATOM 166 CG2 THR A 10 14.481 -2.451 6.287 1.00 0.00 C ATOM 0 H THR A 10 16.723 -1.297 3.227 1.00 0.00 H new ATOM 0 HA THR A 10 13.972 -1.932 3.544 1.00 0.00 H new ATOM 0 HB THR A 10 16.273 -1.658 5.456 1.00 0.00 H new ATOM 0 HG1 THR A 10 16.625 -3.405 4.111 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.987 -3.065 7.032 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.209 -1.493 6.730 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.580 -2.962 5.947 1.00 0.00 H new ATOM 174 N VAL A 11 15.078 0.857 4.912 1.00 0.00 N ATOM 175 CA VAL A 11 14.662 2.129 5.471 1.00 0.00 C ATOM 176 C VAL A 11 13.943 2.958 4.419 1.00 0.00 C ATOM 177 O VAL A 11 12.889 3.538 4.678 1.00 0.00 O ATOM 178 CB VAL A 11 15.867 2.917 6.004 1.00 0.00 C ATOM 179 CG1 VAL A 11 16.442 2.233 7.233 1.00 0.00 C ATOM 180 CG2 VAL A 11 16.926 3.072 4.924 1.00 0.00 C ATOM 0 H VAL A 11 16.085 0.762 4.784 1.00 0.00 H new ATOM 0 HA VAL A 11 13.983 1.923 6.299 1.00 0.00 H new ATOM 0 HB VAL A 11 15.532 3.913 6.292 1.00 0.00 H new ATOM 0 HG11 VAL A 11 17.296 2.802 7.600 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.680 2.180 8.010 1.00 0.00 H new ATOM 0 HG13 VAL A 11 16.764 1.225 6.971 1.00 0.00 H new ATOM 0 HG21 VAL A 11 17.772 3.633 5.322 1.00 0.00 H new ATOM 0 HG22 VAL A 11 17.264 2.087 4.601 1.00 0.00 H new ATOM 0 HG23 VAL A 11 16.503 3.607 4.074 1.00 0.00 H new ATOM 190 N GLY A 12 14.516 2.989 3.223 1.00 0.00 N ATOM 191 CA GLY A 12 13.912 3.729 2.134 1.00 0.00 C ATOM 192 C GLY A 12 12.595 3.115 1.713 1.00 0.00 C ATOM 193 O GLY A 12 11.714 3.803 1.197 1.00 0.00 O ATOM 0 H GLY A 12 15.388 2.515 2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 12 13.752 4.763 2.439 1.00 0.00 H new ATOM 0 HA3 GLY A 12 14.594 3.750 1.284 1.00 0.00 H new ATOM 197 N LYS A 13 12.457 1.812 1.948 1.00 0.00 N ATOM 198 CA LYS A 13 11.234 1.100 1.605 1.00 0.00 C ATOM 199 C LYS A 13 10.206 1.252 2.718 1.00 0.00 C ATOM 200 O LYS A 13 9.010 1.062 2.503 1.00 0.00 O ATOM 201 CB LYS A 13 11.527 -0.382 1.361 1.00 0.00 C ATOM 202 CG LYS A 13 12.009 -0.683 -0.050 1.00 0.00 C ATOM 203 CD LYS A 13 11.182 0.055 -1.090 1.00 0.00 C ATOM 204 CE LYS A 13 11.270 -0.616 -2.451 1.00 0.00 C ATOM 205 NZ LYS A 13 11.084 0.357 -3.564 1.00 0.00 N ATOM 0 H LYS A 13 13.178 1.230 2.374 1.00 0.00 H new ATOM 0 HA LYS A 13 10.830 1.531 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.282 -0.717 2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.624 -0.960 1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.056 -0.397 -0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 13 11.953 -1.756 -0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.141 0.093 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.529 1.085 -1.168 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.240 -1.103 -2.553 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.512 -1.396 -2.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.151 -0.140 -4.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.149 0.804 -3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.822 1.088 -3.513 1.00 0.00 H new ATOM 219 N ALA A 14 10.681 1.602 3.912 1.00 0.00 N ATOM 220 CA ALA A 14 9.798 1.787 5.055 1.00 0.00 C ATOM 221 C ALA A 14 8.963 3.049 4.891 1.00 0.00 C ATOM 222 O ALA A 14 7.750 3.036 5.100 1.00 0.00 O ATOM 223 CB ALA A 14 10.602 1.838 6.345 1.00 0.00 C ATOM 0 H ALA A 14 11.669 1.762 4.110 1.00 0.00 H new ATOM 0 HA ALA A 14 9.119 0.936 5.107 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.927 1.977 7.189 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.151 0.904 6.469 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.305 2.670 6.303 1.00 0.00 H new ATOM 229 N VAL A 15 9.619 4.134 4.501 1.00 0.00 N ATOM 230 CA VAL A 15 8.932 5.400 4.291 1.00 0.00 C ATOM 231 C VAL A 15 8.078 5.331 3.034 1.00 0.00 C ATOM 232 O VAL A 15 6.935 5.791 3.015 1.00 0.00 O ATOM 233 CB VAL A 15 9.926 6.571 4.162 1.00 0.00 C ATOM 234 CG1 VAL A 15 9.186 7.899 4.147 1.00 0.00 C ATOM 235 CG2 VAL A 15 10.947 6.533 5.289 1.00 0.00 C ATOM 0 H VAL A 15 10.623 4.162 4.324 1.00 0.00 H new ATOM 0 HA VAL A 15 8.300 5.577 5.162 1.00 0.00 H new ATOM 0 HB VAL A 15 10.460 6.468 3.217 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.904 8.714 4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.499 7.923 3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.624 8.013 5.074 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.640 7.367 5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.434 6.610 6.248 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.500 5.595 5.248 1.00 0.00 H new ATOM 245 N GLY A 16 8.641 4.737 1.989 1.00 0.00 N ATOM 246 CA GLY A 16 7.923 4.597 0.740 1.00 0.00 C ATOM 247 C GLY A 16 6.788 3.601 0.850 1.00 0.00 C ATOM 248 O GLY A 16 5.768 3.736 0.175 1.00 0.00 O ATOM 0 H GLY A 16 9.584 4.349 1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.527 5.567 0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.612 4.277 -0.041 1.00 0.00 H new ATOM 252 N LYS A 17 6.961 2.601 1.711 1.00 0.00 N ATOM 253 CA LYS A 17 5.936 1.585 1.911 1.00 0.00 C ATOM 254 C LYS A 17 4.741 2.174 2.650 1.00 0.00 C ATOM 255 O LYS A 17 3.594 1.809 2.390 1.00 0.00 O ATOM 256 CB LYS A 17 6.503 0.399 2.692 1.00 0.00 C ATOM 257 CG LYS A 17 5.434 -0.504 3.286 1.00 0.00 C ATOM 258 CD LYS A 17 5.359 -0.356 4.797 1.00 0.00 C ATOM 259 CE LYS A 17 3.969 -0.678 5.322 1.00 0.00 C ATOM 260 NZ LYS A 17 3.660 -2.131 5.221 1.00 0.00 N ATOM 0 H LYS A 17 7.799 2.474 2.279 1.00 0.00 H new ATOM 0 HA LYS A 17 5.606 1.234 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.139 -0.190 2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.138 0.773 3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.466 -0.262 2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.649 -1.542 3.031 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.088 -1.018 5.265 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.628 0.663 5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.892 -0.362 6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.228 -0.109 4.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.704 -2.309 5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.709 -2.428 4.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.352 -2.673 5.778 1.00 0.00 H new ATOM 274 N GLY A 18 5.017 3.097 3.567 1.00 0.00 N ATOM 275 CA GLY A 18 3.952 3.730 4.319 1.00 0.00 C ATOM 276 C GLY A 18 3.014 4.503 3.417 1.00 0.00 C ATOM 277 O GLY A 18 1.802 4.285 3.432 1.00 0.00 O ATOM 0 H GLY A 18 5.957 3.416 3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.390 2.971 4.864 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.381 4.403 5.061 1.00 0.00 H new ATOM 281 N LEU A 19 3.580 5.401 2.617 1.00 0.00 N ATOM 282 CA LEU A 19 2.791 6.201 1.692 1.00 0.00 C ATOM 283 C LEU A 19 2.289 5.337 0.542 1.00 0.00 C ATOM 284 O LEU A 19 1.152 5.480 0.090 1.00 0.00 O ATOM 285 CB LEU A 19 3.621 7.368 1.153 1.00 0.00 C ATOM 286 CG LEU A 19 4.511 7.033 -0.045 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.728 7.162 -1.342 1.00 0.00 C ATOM 288 CD2 LEU A 19 5.735 7.936 -0.068 1.00 0.00 C ATOM 0 H LEU A 19 4.582 5.592 2.592 1.00 0.00 H new ATOM 0 HA LEU A 19 1.932 6.604 2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.944 8.174 0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 19 4.250 7.748 1.958 1.00 0.00 H new ATOM 0 HG LEU A 19 4.847 6.001 0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.376 6.920 -2.184 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.882 6.475 -1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.363 8.184 -1.447 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.357 7.684 -0.927 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.418 8.976 -0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.308 7.796 0.849 1.00 0.00 H new ATOM 300 N ARG A 20 3.143 4.429 0.080 1.00 0.00 N ATOM 301 CA ARG A 20 2.783 3.531 -1.009 1.00 0.00 C ATOM 302 C ARG A 20 1.594 2.669 -0.607 1.00 0.00 C ATOM 303 O ARG A 20 0.712 2.390 -1.418 1.00 0.00 O ATOM 304 CB ARG A 20 3.974 2.650 -1.394 1.00 0.00 C ATOM 305 CG ARG A 20 3.710 1.754 -2.594 1.00 0.00 C ATOM 306 CD ARG A 20 2.785 2.424 -3.598 1.00 0.00 C ATOM 307 NE ARG A 20 3.437 3.534 -4.288 1.00 0.00 N ATOM 308 CZ ARG A 20 3.107 3.941 -5.510 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.144 3.323 -6.182 1.00 0.00 N ATOM 310 NH2 ARG A 20 3.741 4.966 -6.063 1.00 0.00 N ATOM 0 H ARG A 20 4.087 4.297 0.443 1.00 0.00 H new ATOM 0 HA ARG A 20 2.504 4.130 -1.876 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.831 3.288 -1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.246 2.029 -0.541 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.654 1.505 -3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.267 0.816 -2.259 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.451 1.689 -4.330 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.896 2.789 -3.084 1.00 0.00 H new ATOM 0 HE ARG A 20 4.189 4.025 -3.805 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.654 2.533 -5.761 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.893 3.638 -7.119 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.483 5.443 -5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.487 5.277 -7.001 1.00 0.00 H new ATOM 324 N ALA A 21 1.568 2.263 0.658 1.00 0.00 N ATOM 325 CA ALA A 21 0.476 1.447 1.168 1.00 0.00 C ATOM 326 C ALA A 21 -0.823 2.235 1.147 1.00 0.00 C ATOM 327 O ALA A 21 -1.879 1.703 0.810 1.00 0.00 O ATOM 328 CB ALA A 21 0.785 0.956 2.574 1.00 0.00 C ATOM 0 H ALA A 21 2.288 2.485 1.345 1.00 0.00 H new ATOM 0 HA ALA A 21 0.363 0.576 0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.043 0.348 2.937 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.695 0.357 2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.925 1.811 3.235 1.00 0.00 H new ATOM 334 N ILE A 22 -0.736 3.516 1.481 1.00 0.00 N ATOM 335 CA ILE A 22 -1.906 4.379 1.468 1.00 0.00 C ATOM 336 C ILE A 22 -2.376 4.574 0.035 1.00 0.00 C ATOM 337 O ILE A 22 -3.512 4.976 -0.215 1.00 0.00 O ATOM 338 CB ILE A 22 -1.607 5.752 2.101 1.00 0.00 C ATOM 339 CG1 ILE A 22 -1.415 5.609 3.612 1.00 0.00 C ATOM 340 CG2 ILE A 22 -2.727 6.734 1.794 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.760 6.812 4.256 1.00 0.00 C ATOM 0 H ILE A 22 0.129 3.977 1.763 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.686 3.898 2.059 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.684 6.140 1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.386 5.441 4.079 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.808 4.726 3.811 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.500 7.698 2.248 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.820 6.854 0.715 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.665 6.354 2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.656 6.640 5.327 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.225 6.969 3.816 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.377 7.695 4.089 1.00 0.00 H new ATOM 353 N ASN A 23 -1.482 4.272 -0.901 1.00 0.00 N ATOM 354 CA ASN A 23 -1.778 4.392 -2.318 1.00 0.00 C ATOM 355 C ASN A 23 -2.670 3.250 -2.768 1.00 0.00 C ATOM 356 O ASN A 23 -3.819 3.454 -3.158 1.00 0.00 O ATOM 357 CB ASN A 23 -0.465 4.422 -3.114 1.00 0.00 C ATOM 358 CG ASN A 23 -0.312 3.294 -4.124 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.035 2.168 -3.768 1.00 0.00 O ATOM 360 ND2 ASN A 23 -0.570 3.597 -5.391 1.00 0.00 N ATOM 0 H ASN A 23 -0.539 3.940 -0.697 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.315 5.323 -2.501 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.395 5.375 -3.639 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.370 4.382 -2.414 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.483 2.883 -6.114 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.855 4.544 -5.641 1.00 0.00 H new ATOM 367 N ILE A 24 -2.133 2.046 -2.685 1.00 0.00 N ATOM 368 CA ILE A 24 -2.873 0.864 -3.057 1.00 0.00 C ATOM 369 C ILE A 24 -4.211 0.892 -2.352 1.00 0.00 C ATOM 370 O ILE A 24 -5.195 0.313 -2.817 1.00 0.00 O ATOM 371 CB ILE A 24 -2.112 -0.420 -2.679 1.00 0.00 C ATOM 372 CG1 ILE A 24 -1.625 -0.348 -1.231 1.00 0.00 C ATOM 373 CG2 ILE A 24 -0.940 -0.643 -3.623 1.00 0.00 C ATOM 374 CD1 ILE A 24 -2.700 -0.669 -0.218 1.00 0.00 C ATOM 0 H ILE A 24 -1.183 1.866 -2.361 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.010 0.860 -4.138 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.795 -1.264 -2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.794 -1.042 -1.100 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.239 0.652 -1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.414 -1.555 -3.341 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.309 -0.738 -4.644 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.257 0.204 -3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.285 -0.599 0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.521 0.040 -0.322 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.070 -1.680 -0.388 1.00 0.00 H new ATOM 386 N ALA A 25 -4.236 1.596 -1.225 1.00 0.00 N ATOM 387 CA ALA A 25 -5.445 1.731 -0.449 1.00 0.00 C ATOM 388 C ALA A 25 -6.288 2.875 -0.990 1.00 0.00 C ATOM 389 O ALA A 25 -7.516 2.857 -0.896 1.00 0.00 O ATOM 390 CB ALA A 25 -5.116 1.951 1.019 1.00 0.00 C ATOM 0 H ALA A 25 -3.427 2.079 -0.835 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.019 0.808 -0.532 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.040 2.051 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.548 1.101 1.396 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.524 2.860 1.127 1.00 0.00 H new ATOM 396 N SER A 26 -5.616 3.867 -1.569 1.00 0.00 N ATOM 397 CA SER A 26 -6.300 5.017 -2.141 1.00 0.00 C ATOM 398 C SER A 26 -6.887 4.661 -3.501 1.00 0.00 C ATOM 399 O SER A 26 -7.826 5.302 -3.972 1.00 0.00 O ATOM 400 CB SER A 26 -5.338 6.198 -2.278 1.00 0.00 C ATOM 401 OG SER A 26 -5.266 6.938 -1.071 1.00 0.00 O ATOM 0 H SER A 26 -4.600 3.895 -1.653 1.00 0.00 H new ATOM 0 HA SER A 26 -7.111 5.303 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.346 5.834 -2.545 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.668 6.848 -3.088 1.00 0.00 H new ATOM 0 HG SER A 26 -4.673 6.479 -0.441 1.00 0.00 H new ATOM 407 N THR A 27 -6.327 3.628 -4.123 1.00 0.00 N ATOM 408 CA THR A 27 -6.793 3.174 -5.426 1.00 0.00 C ATOM 409 C THR A 27 -8.055 2.335 -5.280 1.00 0.00 C ATOM 410 O THR A 27 -9.035 2.539 -5.996 1.00 0.00 O ATOM 411 CB THR A 27 -5.703 2.366 -6.131 1.00 0.00 C ATOM 412 OG1 THR A 27 -4.565 3.171 -6.381 1.00 0.00 O ATOM 413 CG2 THR A 27 -6.153 1.782 -7.453 1.00 0.00 C ATOM 0 H THR A 27 -5.548 3.089 -3.744 1.00 0.00 H new ATOM 0 HA THR A 27 -7.026 4.051 -6.031 1.00 0.00 H new ATOM 0 HB THR A 27 -5.465 1.547 -5.453 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.878 2.636 -6.831 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.333 1.221 -7.901 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.000 1.116 -7.287 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.451 2.588 -8.124 1.00 0.00 H new ATOM 421 N ALA A 28 -8.028 1.395 -4.342 1.00 0.00 N ATOM 422 CA ALA A 28 -9.178 0.533 -4.098 1.00 0.00 C ATOM 423 C ALA A 28 -10.315 1.323 -3.461 1.00 0.00 C ATOM 424 O ALA A 28 -11.477 0.924 -3.526 1.00 0.00 O ATOM 425 CB ALA A 28 -8.782 -0.640 -3.215 1.00 0.00 C ATOM 0 H ALA A 28 -7.225 1.211 -3.740 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.527 0.144 -5.054 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.651 -1.275 -3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.002 -1.220 -3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.409 -0.268 -2.261 1.00 0.00 H new ATOM 431 N ASN A 29 -9.969 2.452 -2.851 1.00 0.00 N ATOM 432 CA ASN A 29 -10.957 3.309 -2.208 1.00 0.00 C ATOM 433 C ASN A 29 -11.776 4.055 -3.251 1.00 0.00 C ATOM 434 O ASN A 29 -12.952 3.759 -3.463 1.00 0.00 O ATOM 435 CB ASN A 29 -10.268 4.306 -1.272 1.00 0.00 C ATOM 436 CG ASN A 29 -10.047 3.740 0.117 1.00 0.00 C ATOM 437 OD1 ASN A 29 -10.760 2.837 0.554 1.00 0.00 O ATOM 438 ND2 ASN A 29 -9.053 4.273 0.819 1.00 0.00 N ATOM 0 H ASN A 29 -9.010 2.795 -2.789 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.627 2.680 -1.622 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.308 4.597 -1.699 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.873 5.210 -1.201 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.855 3.935 1.761 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.488 5.020 0.416 1.00 0.00 H new ATOM 445 N ASP A 30 -11.142 5.017 -3.906 1.00 0.00 N ATOM 446 CA ASP A 30 -11.806 5.801 -4.937 1.00 0.00 C ATOM 447 C ASP A 30 -12.688 4.905 -5.797 1.00 0.00 C ATOM 448 O ASP A 30 -13.776 5.300 -6.217 1.00 0.00 O ATOM 449 CB ASP A 30 -10.771 6.509 -5.809 1.00 0.00 C ATOM 450 CG ASP A 30 -10.240 7.775 -5.167 1.00 0.00 C ATOM 451 OD1 ASP A 30 -9.384 7.667 -4.263 1.00 0.00 O ATOM 452 OD2 ASP A 30 -10.679 8.873 -5.568 1.00 0.00 O ATOM 0 H ASP A 30 -10.168 5.273 -3.742 1.00 0.00 H new ATOM 0 HA ASP A 30 -12.433 6.551 -4.454 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.941 5.830 -6.006 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.219 6.754 -6.772 1.00 0.00 H new ATOM 457 N VAL A 31 -12.209 3.692 -6.045 1.00 0.00 N ATOM 458 CA VAL A 31 -12.946 2.724 -6.845 1.00 0.00 C ATOM 459 C VAL A 31 -14.178 2.238 -6.092 1.00 0.00 C ATOM 460 O VAL A 31 -15.306 2.369 -6.569 1.00 0.00 O ATOM 461 CB VAL A 31 -12.060 1.517 -7.211 1.00 0.00 C ATOM 462 CG1 VAL A 31 -12.902 0.354 -7.711 1.00 0.00 C ATOM 463 CG2 VAL A 31 -11.023 1.916 -8.249 1.00 0.00 C ATOM 0 H VAL A 31 -11.310 3.355 -5.702 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.256 3.222 -7.764 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.540 1.191 -6.310 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.252 -0.484 -7.962 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.602 0.050 -6.932 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.457 0.661 -8.597 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.405 1.053 -8.497 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.526 2.272 -9.148 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.393 2.710 -7.847 1.00 0.00 H new ATOM 473 N PHE A 32 -13.950 1.686 -4.909 1.00 0.00 N ATOM 474 CA PHE A 32 -15.036 1.186 -4.076 1.00 0.00 C ATOM 475 C PHE A 32 -16.109 2.260 -3.904 1.00 0.00 C ATOM 476 O PHE A 32 -17.295 1.955 -3.781 1.00 0.00 O ATOM 477 CB PHE A 32 -14.486 0.721 -2.715 1.00 0.00 C ATOM 478 CG PHE A 32 -15.167 1.326 -1.513 1.00 0.00 C ATOM 479 CD1 PHE A 32 -14.862 2.615 -1.105 1.00 0.00 C ATOM 480 CD2 PHE A 32 -16.106 0.604 -0.794 1.00 0.00 C ATOM 481 CE1 PHE A 32 -15.482 3.172 -0.002 1.00 0.00 C ATOM 482 CE2 PHE A 32 -16.729 1.156 0.310 1.00 0.00 C ATOM 483 CZ PHE A 32 -16.416 2.442 0.706 1.00 0.00 C ATOM 0 H PHE A 32 -13.021 1.573 -4.503 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.497 0.328 -4.566 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -14.574 -0.364 -2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.423 0.958 -2.669 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -14.132 3.191 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -16.354 -0.402 -1.100 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -15.236 4.178 0.306 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -17.459 0.583 0.862 1.00 0.00 H new ATOM 0 HZ PHE A 32 -16.901 2.876 1.568 1.00 0.00 H new ATOM 493 N ASN A 33 -15.679 3.518 -3.903 1.00 0.00 N ATOM 494 CA ASN A 33 -16.598 4.639 -3.754 1.00 0.00 C ATOM 495 C ASN A 33 -17.296 4.939 -5.075 1.00 0.00 C ATOM 496 O ASN A 33 -18.420 5.439 -5.097 1.00 0.00 O ATOM 497 CB ASN A 33 -15.850 5.880 -3.265 1.00 0.00 C ATOM 498 CG ASN A 33 -16.135 6.193 -1.808 1.00 0.00 C ATOM 499 OD1 ASN A 33 -17.277 6.105 -1.355 1.00 0.00 O ATOM 500 ND2 ASN A 33 -15.096 6.561 -1.067 1.00 0.00 N ATOM 0 H ASN A 33 -14.700 3.786 -4.004 1.00 0.00 H new ATOM 0 HA ASN A 33 -17.351 4.367 -3.015 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -14.779 5.731 -3.398 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -16.131 6.736 -3.879 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -15.227 6.784 -0.080 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -14.167 6.620 -1.485 1.00 0.00 H new ATOM 507 N PHE A 34 -16.622 4.624 -6.177 1.00 0.00 N ATOM 508 CA PHE A 34 -17.178 4.854 -7.504 1.00 0.00 C ATOM 509 C PHE A 34 -18.231 3.800 -7.831 1.00 0.00 C ATOM 510 O PHE A 34 -19.167 4.056 -8.589 1.00 0.00 O ATOM 511 CB PHE A 34 -16.069 4.834 -8.558 1.00 0.00 C ATOM 512 CG PHE A 34 -15.078 5.954 -8.409 1.00 0.00 C ATOM 513 CD1 PHE A 34 -15.434 7.132 -7.772 1.00 0.00 C ATOM 514 CD2 PHE A 34 -13.791 5.828 -8.907 1.00 0.00 C ATOM 515 CE1 PHE A 34 -14.525 8.163 -7.634 1.00 0.00 C ATOM 516 CE2 PHE A 34 -12.877 6.856 -8.772 1.00 0.00 C ATOM 517 CZ PHE A 34 -13.245 8.026 -8.135 1.00 0.00 C ATOM 0 H PHE A 34 -15.690 4.209 -6.176 1.00 0.00 H new ATOM 0 HA PHE A 34 -17.652 5.836 -7.513 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.541 3.882 -8.500 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.520 4.888 -9.549 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -16.434 7.245 -7.379 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -13.499 4.916 -9.406 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -14.815 9.076 -7.135 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -11.877 6.745 -9.164 1.00 0.00 H new ATOM 0 HZ PHE A 34 -12.533 8.831 -8.029 1.00 0.00 H new ATOM 527 N LEU A 35 -18.071 2.616 -7.249 1.00 0.00 N ATOM 528 CA LEU A 35 -19.006 1.519 -7.468 1.00 0.00 C ATOM 529 C LEU A 35 -19.814 1.243 -6.205 1.00 0.00 C ATOM 530 O LEU A 35 -21.027 1.449 -6.172 1.00 0.00 O ATOM 531 CB LEU A 35 -18.253 0.256 -7.894 1.00 0.00 C ATOM 532 CG LEU A 35 -16.962 0.505 -8.675 1.00 0.00 C ATOM 533 CD1 LEU A 35 -16.147 -0.774 -8.780 1.00 0.00 C ATOM 534 CD2 LEU A 35 -17.274 1.055 -10.059 1.00 0.00 C ATOM 0 H LEU A 35 -17.300 2.392 -6.620 1.00 0.00 H new ATOM 0 HA LEU A 35 -19.692 1.807 -8.264 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -18.014 -0.324 -7.003 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -18.917 -0.356 -8.505 1.00 0.00 H new ATOM 0 HG LEU A 35 -16.371 1.245 -8.136 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -15.232 -0.578 -9.339 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -15.893 -1.127 -7.780 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -16.731 -1.536 -9.296 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -16.344 1.226 -10.601 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -17.886 0.338 -10.606 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -17.816 1.996 -9.963 1.00 0.00 H new ATOM 546 N LYS A 36 -19.129 0.780 -5.168 1.00 0.00 N ATOM 547 CA LYS A 36 -19.774 0.478 -3.894 1.00 0.00 C ATOM 548 C LYS A 36 -20.754 -0.681 -4.035 1.00 0.00 C ATOM 549 O LYS A 36 -21.923 -0.484 -4.365 1.00 0.00 O ATOM 550 CB LYS A 36 -20.503 1.712 -3.363 1.00 0.00 C ATOM 551 CG LYS A 36 -20.139 2.064 -1.930 1.00 0.00 C ATOM 552 CD LYS A 36 -19.361 3.368 -1.858 1.00 0.00 C ATOM 553 CE LYS A 36 -19.787 4.203 -0.661 1.00 0.00 C ATOM 554 NZ LYS A 36 -20.306 5.537 -1.072 1.00 0.00 N ATOM 0 H LYS A 36 -18.124 0.605 -5.183 1.00 0.00 H new ATOM 0 HA LYS A 36 -18.998 0.187 -3.186 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -20.276 2.562 -4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -21.578 1.543 -3.425 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -21.047 2.147 -1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -19.545 1.260 -1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -18.294 3.154 -1.793 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -19.516 3.937 -2.774 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -20.556 3.670 -0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -18.939 4.335 0.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -20.858 5.950 -0.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -19.509 6.164 -1.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -20.915 5.430 -1.909 1.00 0.00 H new ATOM 568 N PRO A 37 -20.285 -1.911 -3.779 1.00 0.00 N ATOM 569 CA PRO A 37 -21.120 -3.112 -3.872 1.00 0.00 C ATOM 570 C PRO A 37 -22.281 -3.079 -2.883 1.00 0.00 C ATOM 571 O PRO A 37 -22.281 -2.291 -1.937 1.00 0.00 O ATOM 572 CB PRO A 37 -20.157 -4.256 -3.528 1.00 0.00 C ATOM 573 CG PRO A 37 -18.790 -3.685 -3.701 1.00 0.00 C ATOM 574 CD PRO A 37 -18.907 -2.224 -3.379 1.00 0.00 C ATOM 0 HA PRO A 37 -21.579 -3.212 -4.856 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -20.311 -4.606 -2.507 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -20.312 -5.112 -4.185 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.076 -4.174 -3.038 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.432 -3.832 -4.720 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.739 -2.029 -2.320 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -18.180 -1.629 -3.932 1.00 0.00 H new ATOM 582 N LYS A 38 -23.271 -3.936 -3.109 1.00 0.00 N ATOM 583 CA LYS A 38 -24.440 -4.001 -2.239 1.00 0.00 C ATOM 584 C LYS A 38 -24.052 -4.439 -0.830 1.00 0.00 C ATOM 585 O LYS A 38 -24.343 -5.562 -0.418 1.00 0.00 O ATOM 586 CB LYS A 38 -25.479 -4.963 -2.817 1.00 0.00 C ATOM 587 CG LYS A 38 -24.875 -6.216 -3.429 1.00 0.00 C ATOM 588 CD LYS A 38 -25.919 -7.305 -3.609 1.00 0.00 C ATOM 589 CE LYS A 38 -25.688 -8.091 -4.889 1.00 0.00 C ATOM 590 NZ LYS A 38 -25.367 -7.200 -6.038 1.00 0.00 N ATOM 0 H LYS A 38 -23.287 -4.595 -3.887 1.00 0.00 H new ATOM 0 HA LYS A 38 -24.872 -3.002 -2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -26.172 -5.253 -2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -26.061 -4.442 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -24.431 -5.973 -4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -24.071 -6.583 -2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -25.891 -7.982 -2.755 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -26.913 -6.858 -3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -24.872 -8.798 -4.739 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -26.578 -8.676 -5.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -25.704 -7.636 -6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -25.835 -6.281 -5.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -24.338 -7.060 -6.092 1.00 0.00 H new ATOM 604 N LYS A 39 -23.396 -3.544 -0.097 1.00 0.00 N ATOM 605 CA LYS A 39 -22.968 -3.833 1.267 1.00 0.00 C ATOM 606 C LYS A 39 -22.568 -5.297 1.413 1.00 0.00 C ATOM 607 O LYS A 39 -23.405 -6.157 1.688 1.00 0.00 O ATOM 608 CB LYS A 39 -24.084 -3.494 2.257 1.00 0.00 C ATOM 609 CG LYS A 39 -24.020 -2.066 2.773 1.00 0.00 C ATOM 610 CD LYS A 39 -24.642 -1.089 1.788 1.00 0.00 C ATOM 611 CE LYS A 39 -25.970 -0.554 2.301 1.00 0.00 C ATOM 612 NZ LYS A 39 -27.018 -0.557 1.242 1.00 0.00 N ATOM 0 H LYS A 39 -23.149 -2.611 -0.426 1.00 0.00 H new ATOM 0 HA LYS A 39 -22.098 -3.215 1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -25.048 -3.655 1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -24.031 -4.181 3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -24.539 -2.000 3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -22.981 -1.790 2.954 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -23.957 -0.260 1.614 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -24.793 -1.584 0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -26.304 -1.160 3.144 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -25.833 0.461 2.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -27.907 -0.185 1.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -26.711 0.041 0.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -27.168 -1.529 0.905 1.00 0.00 H new ATOM 626 N ARG A 40 -21.282 -5.573 1.224 1.00 0.00 N ATOM 627 CA ARG A 40 -20.768 -6.932 1.331 1.00 0.00 C ATOM 628 C ARG A 40 -19.846 -7.072 2.538 1.00 0.00 C ATOM 629 O ARG A 40 -18.634 -6.888 2.431 1.00 0.00 O ATOM 630 CB ARG A 40 -20.019 -7.316 0.052 1.00 0.00 C ATOM 631 CG ARG A 40 -20.936 -7.712 -1.095 1.00 0.00 C ATOM 632 CD ARG A 40 -20.493 -9.017 -1.737 1.00 0.00 C ATOM 633 NE ARG A 40 -21.522 -9.575 -2.611 1.00 0.00 N ATOM 634 CZ ARG A 40 -21.714 -9.182 -3.866 1.00 0.00 C ATOM 635 NH1 ARG A 40 -20.954 -8.228 -4.388 1.00 0.00 N ATOM 636 NH2 ARG A 40 -22.667 -9.741 -4.599 1.00 0.00 N ATOM 0 H ARG A 40 -20.577 -4.872 0.996 1.00 0.00 H new ATOM 0 HA ARG A 40 -21.614 -7.606 1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -19.400 -6.476 -0.262 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -19.345 -8.145 0.270 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -21.957 -7.814 -0.727 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -20.945 -6.921 -1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -19.582 -8.847 -2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -20.248 -9.739 -0.958 1.00 0.00 H new ATOM 0 HE ARG A 40 -22.127 -10.307 -2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -20.221 -7.795 -3.826 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -21.103 -7.927 -5.351 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -23.254 -10.474 -4.200 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -22.813 -9.438 -5.562 1.00 0.00 H new ATOM 650 N LYS A 41 -20.430 -7.399 3.687 1.00 0.00 N ATOM 651 CA LYS A 41 -19.663 -7.565 4.915 1.00 0.00 C ATOM 652 C LYS A 41 -20.064 -8.847 5.638 1.00 0.00 C ATOM 653 O LYS A 41 -19.299 -9.809 5.689 1.00 0.00 O ATOM 654 CB LYS A 41 -19.868 -6.361 5.838 1.00 0.00 C ATOM 655 CG LYS A 41 -19.503 -5.031 5.199 1.00 0.00 C ATOM 656 CD LYS A 41 -20.494 -3.941 5.575 1.00 0.00 C ATOM 657 CE LYS A 41 -19.816 -2.804 6.322 1.00 0.00 C ATOM 658 NZ LYS A 41 -19.573 -3.143 7.752 1.00 0.00 N ATOM 0 H LYS A 41 -21.433 -7.554 3.792 1.00 0.00 H new ATOM 0 HA LYS A 41 -18.609 -7.634 4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.911 -6.329 6.152 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -19.268 -6.498 6.738 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -18.501 -4.738 5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -19.477 -5.142 4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -20.969 -3.553 4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -21.284 -4.365 6.195 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -18.868 -2.567 5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -20.436 -1.910 6.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -19.109 -2.341 8.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -20.480 -3.344 8.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -18.960 -3.981 7.811 1.00 0.00 H new ATOM 672 N ALA A 42 -21.270 -8.850 6.198 1.00 0.00 N ATOM 673 CA ALA A 42 -21.776 -10.012 6.920 1.00 0.00 C ATOM 674 C ALA A 42 -21.721 -11.266 6.055 1.00 0.00 C ATOM 675 O ALA A 42 -21.129 -11.202 4.957 1.00 0.00 O ATOM 676 CB ALA A 42 -23.199 -9.757 7.395 1.00 0.00 C ATOM 677 OXT ALA A 42 -22.270 -12.304 6.483 1.00 0.00 O ATOM 0 H ALA A 42 -21.915 -8.060 6.165 1.00 0.00 H new ATOM 0 HA ALA A 42 -21.137 -10.176 7.788 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -23.565 -10.632 7.932 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -23.212 -8.892 8.058 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -23.841 -9.564 6.535 1.00 0.00 H new TER 683 ALA A 42