USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.0331 (180deg=0) USER MOD Single : A 2 SER OG : rot -59:sc= 0.534 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 46:sc= 0.481 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -0.277 (180deg=-1.26!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.499 K(o=-0.5,f=-1.5) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.0171 K(o=-0.017,f=-1.4) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.436 -14.368 2.596 1.00 0.00 N ATOM 2 CA GLY A 1 0.133 -13.852 2.222 1.00 0.00 C ATOM 3 C GLY A 1 -0.671 -13.384 3.419 1.00 0.00 C ATOM 4 O GLY A 1 -0.108 -12.921 4.411 1.00 0.00 O ATOM 0 H1 GLY A 1 2.158 -13.986 1.953 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.656 -14.082 3.572 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.430 -15.406 2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.260 -13.022 1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.424 -14.627 1.695 1.00 0.00 H new ATOM 8 N SER A 2 -1.991 -13.505 3.327 1.00 0.00 N ATOM 9 CA SER A 2 -2.874 -13.085 4.410 1.00 0.00 C ATOM 10 C SER A 2 -2.515 -11.683 4.892 1.00 0.00 C ATOM 11 O SER A 2 -2.497 -11.414 6.093 1.00 0.00 O ATOM 12 CB SER A 2 -2.793 -14.074 5.574 1.00 0.00 C ATOM 13 OG SER A 2 -3.752 -13.767 6.571 1.00 0.00 O ATOM 0 H SER A 2 -2.473 -13.890 2.515 1.00 0.00 H new ATOM 0 HA SER A 2 -3.895 -13.067 4.028 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.957 -15.087 5.207 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.793 -14.050 6.007 1.00 0.00 H new ATOM 0 HG SER A 2 -3.598 -12.858 6.904 1.00 0.00 H new ATOM 19 N SER A 3 -2.228 -10.794 3.946 1.00 0.00 N ATOM 20 CA SER A 3 -1.865 -9.420 4.273 1.00 0.00 C ATOM 21 C SER A 3 -2.656 -8.922 5.479 1.00 0.00 C ATOM 22 O SER A 3 -2.092 -8.357 6.415 1.00 0.00 O ATOM 23 CB SER A 3 -2.113 -8.505 3.073 1.00 0.00 C ATOM 24 OG SER A 3 -1.013 -8.526 2.180 1.00 0.00 O ATOM 0 H SER A 3 -2.240 -11.001 2.947 1.00 0.00 H new ATOM 0 HA SER A 3 -0.804 -9.400 4.522 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.016 -8.822 2.551 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.286 -7.486 3.418 1.00 0.00 H new ATOM 0 HG SER A 3 -1.197 -7.935 1.421 1.00 0.00 H new ATOM 30 N GLY A 4 -3.968 -9.135 5.448 1.00 0.00 N ATOM 31 CA GLY A 4 -4.816 -8.701 6.542 1.00 0.00 C ATOM 32 C GLY A 4 -5.948 -7.805 6.079 1.00 0.00 C ATOM 33 O GLY A 4 -5.753 -6.610 5.862 1.00 0.00 O ATOM 0 H GLY A 4 -4.458 -9.601 4.684 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.231 -9.575 7.045 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.212 -8.168 7.276 1.00 0.00 H new ATOM 37 N SER A 5 -7.135 -8.384 5.927 1.00 0.00 N ATOM 38 CA SER A 5 -8.301 -7.631 5.481 1.00 0.00 C ATOM 39 C SER A 5 -9.489 -7.869 6.409 1.00 0.00 C ATOM 40 O SER A 5 -10.263 -8.806 6.217 1.00 0.00 O ATOM 41 CB SER A 5 -8.671 -8.023 4.049 1.00 0.00 C ATOM 42 OG SER A 5 -8.837 -9.426 3.932 1.00 0.00 O ATOM 0 H SER A 5 -7.314 -9.372 6.106 1.00 0.00 H new ATOM 0 HA SER A 5 -8.049 -6.571 5.506 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.592 -7.519 3.757 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.893 -7.687 3.364 1.00 0.00 H new ATOM 0 HG SER A 5 -9.376 -9.755 4.681 1.00 0.00 H new ATOM 48 N SER A 6 -9.625 -7.012 7.416 1.00 0.00 N ATOM 49 CA SER A 6 -10.716 -7.130 8.377 1.00 0.00 C ATOM 50 C SER A 6 -11.778 -6.064 8.127 1.00 0.00 C ATOM 51 O SER A 6 -11.724 -4.973 8.691 1.00 0.00 O ATOM 52 CB SER A 6 -10.181 -7.007 9.805 1.00 0.00 C ATOM 53 OG SER A 6 -9.382 -8.126 10.149 1.00 0.00 O ATOM 0 H SER A 6 -8.994 -6.229 7.588 1.00 0.00 H new ATOM 0 HA SER A 6 -11.174 -8.111 8.251 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.593 -6.094 9.899 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.014 -6.923 10.503 1.00 0.00 H new ATOM 0 HG SER A 6 -9.051 -8.022 11.066 1.00 0.00 H new ATOM 59 N GLY A 7 -12.746 -6.391 7.275 1.00 0.00 N ATOM 60 CA GLY A 7 -13.808 -5.452 6.963 1.00 0.00 C ATOM 61 C GLY A 7 -14.049 -5.324 5.472 1.00 0.00 C ATOM 62 O GLY A 7 -13.106 -5.175 4.693 1.00 0.00 O ATOM 0 H GLY A 7 -12.813 -7.289 6.796 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.728 -5.774 7.450 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.556 -4.474 7.372 1.00 0.00 H new ATOM 66 N THR A 8 -15.315 -5.382 5.071 1.00 0.00 N ATOM 67 CA THR A 8 -15.677 -5.273 3.664 1.00 0.00 C ATOM 68 C THR A 8 -15.098 -4.008 3.043 1.00 0.00 C ATOM 69 O THR A 8 -15.562 -2.902 3.315 1.00 0.00 O ATOM 70 CB THR A 8 -17.206 -5.270 3.476 1.00 0.00 C ATOM 71 OG1 THR A 8 -17.776 -6.440 4.074 1.00 0.00 O ATOM 72 CG2 THR A 8 -17.570 -5.221 2.000 1.00 0.00 C ATOM 0 H THR A 8 -16.107 -5.504 5.702 1.00 0.00 H new ATOM 0 HA THR A 8 -15.258 -6.145 3.162 1.00 0.00 H new ATOM 0 HB THR A 8 -17.607 -4.381 3.963 1.00 0.00 H new ATOM 0 HG1 THR A 8 -18.748 -6.429 3.952 1.00 0.00 H new ATOM 0 HG21 THR A 8 -18.655 -5.220 1.893 1.00 0.00 H new ATOM 0 HG22 THR A 8 -17.160 -4.315 1.554 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.156 -6.093 1.494 1.00 0.00 H new ATOM 80 N GLY A 9 -14.079 -4.178 2.205 1.00 0.00 N ATOM 81 CA GLY A 9 -13.453 -3.040 1.558 1.00 0.00 C ATOM 82 C GLY A 9 -12.896 -3.385 0.191 1.00 0.00 C ATOM 83 O GLY A 9 -12.297 -4.444 0.008 1.00 0.00 O ATOM 0 H GLY A 9 -13.676 -5.083 1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.183 -2.236 1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.649 -2.663 2.190 1.00 0.00 H new ATOM 87 N GLU A 10 -13.095 -2.489 -0.771 1.00 0.00 N ATOM 88 CA GLU A 10 -12.610 -2.707 -2.129 1.00 0.00 C ATOM 89 C GLU A 10 -11.377 -1.851 -2.410 1.00 0.00 C ATOM 90 O GLU A 10 -11.174 -0.811 -1.784 1.00 0.00 O ATOM 91 CB GLU A 10 -13.708 -2.386 -3.144 1.00 0.00 C ATOM 92 CG GLU A 10 -13.271 -2.560 -4.589 1.00 0.00 C ATOM 93 CD GLU A 10 -13.084 -4.015 -4.971 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.980 -4.860 -4.058 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.041 -4.308 -6.185 1.00 0.00 O ATOM 0 H GLU A 10 -13.588 -1.606 -0.635 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.333 -3.757 -2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.567 -3.029 -2.953 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.040 -1.359 -2.995 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.014 -2.108 -5.246 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.336 -2.023 -4.749 1.00 0.00 H new ATOM 102 N LYS A 11 -10.557 -2.298 -3.355 1.00 0.00 N ATOM 103 CA LYS A 11 -9.345 -1.575 -3.721 1.00 0.00 C ATOM 104 C LYS A 11 -9.301 -1.312 -5.222 1.00 0.00 C ATOM 105 O LYS A 11 -8.578 -1.969 -5.971 1.00 0.00 O ATOM 106 CB LYS A 11 -8.106 -2.367 -3.295 1.00 0.00 C ATOM 107 CG LYS A 11 -8.138 -3.824 -3.724 1.00 0.00 C ATOM 108 CD LYS A 11 -8.805 -4.700 -2.677 1.00 0.00 C ATOM 109 CE LYS A 11 -8.782 -6.166 -3.080 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.939 -6.915 -2.516 1.00 0.00 N ATOM 0 H LYS A 11 -10.710 -3.158 -3.882 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.353 -0.617 -3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.219 -1.893 -3.716 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.009 -2.318 -2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.673 -3.914 -4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.121 -4.175 -3.899 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.297 -4.577 -1.721 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.836 -4.377 -2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.794 -6.244 -4.167 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.853 -6.622 -2.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.887 -7.910 -2.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.914 -6.862 -1.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.826 -6.496 -2.862 1.00 0.00 H new ATOM 124 N PRO A 12 -10.091 -0.327 -5.674 1.00 0.00 N ATOM 125 CA PRO A 12 -10.159 0.048 -7.090 1.00 0.00 C ATOM 126 C PRO A 12 -8.878 0.720 -7.573 1.00 0.00 C ATOM 127 O PRO A 12 -8.717 0.986 -8.765 1.00 0.00 O ATOM 128 CB PRO A 12 -11.331 1.031 -7.142 1.00 0.00 C ATOM 129 CG PRO A 12 -11.409 1.600 -5.767 1.00 0.00 C ATOM 130 CD PRO A 12 -10.979 0.498 -4.838 1.00 0.00 C ATOM 0 HA PRO A 12 -10.286 -0.821 -7.736 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.161 1.811 -7.884 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.258 0.528 -7.415 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.760 2.470 -5.667 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.422 1.930 -5.538 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.458 0.890 -3.964 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.831 -0.074 -4.472 1.00 0.00 H new ATOM 138 N TYR A 13 -7.971 0.992 -6.642 1.00 0.00 N ATOM 139 CA TYR A 13 -6.705 1.636 -6.974 1.00 0.00 C ATOM 140 C TYR A 13 -5.530 0.861 -6.385 1.00 0.00 C ATOM 141 O TYR A 13 -5.620 0.316 -5.284 1.00 0.00 O ATOM 142 CB TYR A 13 -6.690 3.076 -6.458 1.00 0.00 C ATOM 143 CG TYR A 13 -7.942 3.853 -6.799 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.396 3.938 -8.109 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.671 4.502 -5.809 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.538 4.648 -8.424 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.816 5.212 -6.115 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.245 5.283 -7.424 1.00 0.00 C ATOM 149 OH TYR A 13 -11.384 5.990 -7.734 1.00 0.00 O ATOM 0 H TYR A 13 -8.088 0.777 -5.652 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.605 1.645 -8.059 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.563 3.064 -5.375 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.826 3.594 -6.875 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.847 3.440 -8.895 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.337 4.450 -4.783 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.876 4.706 -9.448 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.372 5.709 -5.334 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.763 6.375 -6.916 1.00 0.00 H new ATOM 159 N ILE A 14 -4.427 0.819 -7.125 1.00 0.00 N ATOM 160 CA ILE A 14 -3.233 0.113 -6.677 1.00 0.00 C ATOM 161 C ILE A 14 -1.968 0.870 -7.069 1.00 0.00 C ATOM 162 O ILE A 14 -1.811 1.285 -8.217 1.00 0.00 O ATOM 163 CB ILE A 14 -3.168 -1.310 -7.260 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.406 -2.110 -6.849 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.899 -2.013 -6.800 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.741 -3.237 -7.801 1.00 0.00 C ATOM 0 H ILE A 14 -4.336 1.266 -8.037 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.293 0.048 -5.591 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.148 -1.241 -8.348 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.248 -2.522 -5.852 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.259 -1.435 -6.783 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.867 -3.018 -7.220 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.029 -1.451 -7.138 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.891 -2.074 -5.712 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.629 -3.760 -7.447 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.931 -2.830 -8.794 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.904 -3.934 -7.849 1.00 0.00 H new ATOM 178 N CYS A 15 -1.067 1.044 -6.107 1.00 0.00 N ATOM 179 CA CYS A 15 0.185 1.748 -6.351 1.00 0.00 C ATOM 180 C CYS A 15 1.175 0.856 -7.095 1.00 0.00 C ATOM 181 O CYS A 15 2.075 0.272 -6.492 1.00 0.00 O ATOM 182 CB CYS A 15 0.797 2.216 -5.029 1.00 0.00 C ATOM 183 SG CYS A 15 2.140 3.432 -5.220 1.00 0.00 S ATOM 0 H CYS A 15 -1.182 0.707 -5.151 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.031 2.617 -6.972 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.012 2.652 -4.412 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.180 1.349 -4.491 1.00 0.00 H new ATOM 188 N ALA A 16 1.002 0.757 -8.409 1.00 0.00 N ATOM 189 CA ALA A 16 1.881 -0.061 -9.235 1.00 0.00 C ATOM 190 C ALA A 16 3.344 0.155 -8.862 1.00 0.00 C ATOM 191 O ALA A 16 4.138 -0.785 -8.860 1.00 0.00 O ATOM 192 CB ALA A 16 1.659 0.249 -10.708 1.00 0.00 C ATOM 0 H ALA A 16 0.261 1.233 -8.924 1.00 0.00 H new ATOM 0 HA ALA A 16 1.638 -1.108 -9.054 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.322 -0.369 -11.314 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.623 0.037 -10.972 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.873 1.301 -10.895 1.00 0.00 H new ATOM 198 N GLU A 17 3.692 1.399 -8.547 1.00 0.00 N ATOM 199 CA GLU A 17 5.061 1.737 -8.174 1.00 0.00 C ATOM 200 C GLU A 17 5.648 0.679 -7.244 1.00 0.00 C ATOM 201 O GLU A 17 6.686 0.085 -7.537 1.00 0.00 O ATOM 202 CB GLU A 17 5.104 3.108 -7.496 1.00 0.00 C ATOM 203 CG GLU A 17 5.221 4.266 -8.473 1.00 0.00 C ATOM 204 CD GLU A 17 6.612 4.391 -9.065 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.917 3.651 -10.024 1.00 0.00 O ATOM 206 OE2 GLU A 17 7.394 5.229 -8.571 1.00 0.00 O ATOM 0 H GLU A 17 3.046 2.188 -8.543 1.00 0.00 H new ATOM 0 HA GLU A 17 5.661 1.770 -9.083 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.201 3.237 -6.899 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.949 3.137 -6.808 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.498 4.132 -9.278 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.962 5.194 -7.963 1.00 0.00 H new ATOM 213 N CYS A 18 4.976 0.448 -6.121 1.00 0.00 N ATOM 214 CA CYS A 18 5.429 -0.537 -5.147 1.00 0.00 C ATOM 215 C CYS A 18 4.555 -1.787 -5.189 1.00 0.00 C ATOM 216 O CYS A 18 5.060 -2.908 -5.242 1.00 0.00 O ATOM 217 CB CYS A 18 5.412 0.062 -3.739 1.00 0.00 C ATOM 218 SG CYS A 18 3.862 0.921 -3.315 1.00 0.00 S ATOM 0 H CYS A 18 4.115 0.930 -5.863 1.00 0.00 H new ATOM 0 HA CYS A 18 6.450 -0.820 -5.403 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.583 -0.734 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.241 0.763 -3.644 1.00 0.00 H new ATOM 223 N GLY A 19 3.241 -1.586 -5.167 1.00 0.00 N ATOM 224 CA GLY A 19 2.318 -2.705 -5.205 1.00 0.00 C ATOM 225 C GLY A 19 1.420 -2.756 -3.984 1.00 0.00 C ATOM 226 O GLY A 19 1.335 -3.783 -3.309 1.00 0.00 O ATOM 0 H GLY A 19 2.799 -0.668 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.703 -2.635 -6.102 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.882 -3.635 -5.277 1.00 0.00 H new ATOM 230 N LYS A 20 0.749 -1.646 -3.699 1.00 0.00 N ATOM 231 CA LYS A 20 -0.148 -1.567 -2.551 1.00 0.00 C ATOM 232 C LYS A 20 -1.581 -1.297 -2.998 1.00 0.00 C ATOM 233 O LYS A 20 -1.813 -0.594 -3.981 1.00 0.00 O ATOM 234 CB LYS A 20 0.314 -0.469 -1.592 1.00 0.00 C ATOM 235 CG LYS A 20 1.361 -0.933 -0.594 1.00 0.00 C ATOM 236 CD LYS A 20 2.122 0.239 0.002 1.00 0.00 C ATOM 237 CE LYS A 20 1.446 0.760 1.262 1.00 0.00 C ATOM 238 NZ LYS A 20 2.027 2.057 1.707 1.00 0.00 N ATOM 0 H LYS A 20 0.809 -0.788 -4.247 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.122 -2.526 -2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.719 0.361 -2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.550 -0.086 -1.048 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.879 -1.498 0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.060 -1.609 -1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.141 -0.069 0.235 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.191 1.041 -0.733 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.379 0.884 1.077 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.547 0.024 2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.816 2.205 2.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.058 2.042 1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.614 2.832 1.149 1.00 0.00 H new ATOM 252 N ALA A 21 -2.539 -1.860 -2.269 1.00 0.00 N ATOM 253 CA ALA A 21 -3.949 -1.676 -2.588 1.00 0.00 C ATOM 254 C ALA A 21 -4.575 -0.595 -1.713 1.00 0.00 C ATOM 255 O ALA A 21 -4.568 -0.695 -0.485 1.00 0.00 O ATOM 256 CB ALA A 21 -4.702 -2.989 -2.427 1.00 0.00 C ATOM 0 H ALA A 21 -2.364 -2.447 -1.454 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.021 -1.352 -3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.754 -2.837 -2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.280 -3.736 -3.099 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.612 -3.336 -1.398 1.00 0.00 H new ATOM 262 N PHE A 22 -5.113 0.438 -2.351 1.00 0.00 N ATOM 263 CA PHE A 22 -5.741 1.539 -1.630 1.00 0.00 C ATOM 264 C PHE A 22 -7.211 1.675 -2.017 1.00 0.00 C ATOM 265 O PHE A 22 -7.577 1.508 -3.181 1.00 0.00 O ATOM 266 CB PHE A 22 -5.004 2.850 -1.914 1.00 0.00 C ATOM 267 CG PHE A 22 -3.611 2.887 -1.353 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.388 3.273 -0.041 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.524 2.538 -2.139 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.107 3.308 0.478 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.241 2.571 -1.625 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.033 2.958 -0.315 1.00 0.00 C ATOM 0 H PHE A 22 -5.127 0.536 -3.366 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.683 1.321 -0.564 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.958 3.005 -2.992 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.577 3.678 -1.497 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.225 3.550 0.583 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.681 2.237 -3.164 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.947 3.609 1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.402 2.295 -2.247 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.031 2.987 0.088 1.00 0.00 H new ATOM 282 N THR A 23 -8.050 1.980 -1.032 1.00 0.00 N ATOM 283 CA THR A 23 -9.480 2.137 -1.268 1.00 0.00 C ATOM 284 C THR A 23 -9.811 3.556 -1.715 1.00 0.00 C ATOM 285 O THR A 23 -10.601 3.758 -2.637 1.00 0.00 O ATOM 286 CB THR A 23 -10.297 1.804 -0.005 1.00 0.00 C ATOM 287 OG1 THR A 23 -11.682 2.095 -0.227 1.00 0.00 O ATOM 288 CG2 THR A 23 -9.793 2.598 1.190 1.00 0.00 C ATOM 0 H THR A 23 -7.764 2.123 -0.063 1.00 0.00 H new ATOM 0 HA THR A 23 -9.749 1.438 -2.060 1.00 0.00 H new ATOM 0 HB THR A 23 -10.178 0.742 0.208 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.195 1.879 0.580 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.385 2.346 2.070 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.747 2.353 1.374 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.885 3.664 0.983 1.00 0.00 H new ATOM 296 N ILE A 24 -9.202 4.536 -1.056 1.00 0.00 N ATOM 297 CA ILE A 24 -9.431 5.937 -1.388 1.00 0.00 C ATOM 298 C ILE A 24 -8.382 6.448 -2.369 1.00 0.00 C ATOM 299 O ILE A 24 -7.182 6.371 -2.106 1.00 0.00 O ATOM 300 CB ILE A 24 -9.416 6.823 -0.128 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.632 6.520 0.750 1.00 0.00 C ATOM 302 CG2 ILE A 24 -9.389 8.294 -0.516 1.00 0.00 C ATOM 303 CD1 ILE A 24 -11.954 6.785 0.064 1.00 0.00 C ATOM 0 H ILE A 24 -8.546 4.386 -0.289 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.416 5.995 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.515 6.601 0.444 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.595 5.475 1.059 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.575 7.123 1.656 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.379 8.908 0.385 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -8.495 8.499 -1.105 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.274 8.531 -1.106 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -12.771 6.548 0.745 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -12.012 7.835 -0.221 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -12.033 6.162 -0.827 1.00 0.00 H new ATOM 315 N ARG A 25 -8.843 6.973 -3.499 1.00 0.00 N ATOM 316 CA ARG A 25 -7.944 7.498 -4.520 1.00 0.00 C ATOM 317 C ARG A 25 -6.852 8.359 -3.892 1.00 0.00 C ATOM 318 O ARG A 25 -5.669 8.191 -4.187 1.00 0.00 O ATOM 319 CB ARG A 25 -8.728 8.319 -5.546 1.00 0.00 C ATOM 320 CG ARG A 25 -9.213 9.657 -5.013 1.00 0.00 C ATOM 321 CD ARG A 25 -10.132 10.352 -6.006 1.00 0.00 C ATOM 322 NE ARG A 25 -9.395 10.916 -7.133 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.940 11.158 -8.320 1.00 0.00 C ATOM 324 NH1 ARG A 25 -11.220 10.888 -8.533 1.00 0.00 N ATOM 325 NH2 ARG A 25 -9.204 11.673 -9.297 1.00 0.00 N ATOM 0 H ARG A 25 -9.834 7.046 -3.731 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.473 6.654 -5.023 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.098 8.492 -6.418 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.587 7.739 -5.883 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.741 9.505 -4.072 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.357 10.297 -4.799 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.870 9.640 -6.376 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.680 11.145 -5.498 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.408 11.136 -7.002 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.789 10.493 -7.784 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.636 11.075 -9.446 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.219 11.883 -9.137 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.623 11.858 -10.208 1.00 0.00 H new ATOM 339 N SER A 26 -7.257 9.281 -3.025 1.00 0.00 N ATOM 340 CA SER A 26 -6.314 10.171 -2.358 1.00 0.00 C ATOM 341 C SER A 26 -5.284 9.373 -1.564 1.00 0.00 C ATOM 342 O SER A 26 -4.081 9.608 -1.675 1.00 0.00 O ATOM 343 CB SER A 26 -7.057 11.133 -1.429 1.00 0.00 C ATOM 344 OG SER A 26 -6.242 12.239 -1.083 1.00 0.00 O ATOM 0 H SER A 26 -8.233 9.431 -2.768 1.00 0.00 H new ATOM 0 HA SER A 26 -5.792 10.747 -3.123 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.966 11.485 -1.917 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.364 10.607 -0.525 1.00 0.00 H new ATOM 0 HG SER A 26 -6.740 12.840 -0.490 1.00 0.00 H new ATOM 350 N ASN A 27 -5.766 8.429 -0.762 1.00 0.00 N ATOM 351 CA ASN A 27 -4.887 7.597 0.053 1.00 0.00 C ATOM 352 C ASN A 27 -3.719 7.069 -0.774 1.00 0.00 C ATOM 353 O ASN A 27 -2.656 6.755 -0.236 1.00 0.00 O ATOM 354 CB ASN A 27 -5.671 6.428 0.653 1.00 0.00 C ATOM 355 CG ASN A 27 -6.349 6.797 1.959 1.00 0.00 C ATOM 356 OD1 ASN A 27 -6.459 7.974 2.303 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.808 5.790 2.692 1.00 0.00 N ATOM 0 H ASN A 27 -6.759 8.221 -0.659 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.489 8.212 0.860 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.423 6.093 -0.062 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.996 5.589 0.822 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.274 5.977 3.580 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.695 4.830 2.367 1.00 0.00 H new ATOM 364 N LEU A 28 -3.922 6.974 -2.083 1.00 0.00 N ATOM 365 CA LEU A 28 -2.885 6.484 -2.985 1.00 0.00 C ATOM 366 C LEU A 28 -1.937 7.610 -3.386 1.00 0.00 C ATOM 367 O LEU A 28 -0.722 7.418 -3.450 1.00 0.00 O ATOM 368 CB LEU A 28 -3.518 5.866 -4.233 1.00 0.00 C ATOM 369 CG LEU A 28 -2.544 5.341 -5.289 1.00 0.00 C ATOM 370 CD1 LEU A 28 -2.121 3.917 -4.964 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.171 5.410 -6.673 1.00 0.00 C ATOM 0 H LEU A 28 -4.795 7.230 -2.544 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.311 5.720 -2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.162 5.044 -3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.160 6.614 -4.699 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.656 5.972 -5.282 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.428 3.560 -5.726 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.632 3.896 -3.990 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.000 3.272 -4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.464 5.033 -7.412 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.076 4.803 -6.693 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.423 6.444 -6.907 1.00 0.00 H new ATOM 383 N ILE A 29 -2.500 8.783 -3.654 1.00 0.00 N ATOM 384 CA ILE A 29 -1.704 9.940 -4.045 1.00 0.00 C ATOM 385 C ILE A 29 -0.806 10.402 -2.902 1.00 0.00 C ATOM 386 O ILE A 29 0.386 10.644 -3.092 1.00 0.00 O ATOM 387 CB ILE A 29 -2.597 11.114 -4.489 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.514 10.681 -5.634 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.742 12.301 -4.908 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.754 11.536 -5.772 1.00 0.00 C ATOM 0 H ILE A 29 -3.504 8.957 -3.608 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.085 9.627 -4.886 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.218 11.418 -3.646 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.954 10.713 -6.569 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.813 9.645 -5.477 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.387 13.122 -5.219 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.127 12.621 -4.067 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.098 12.011 -5.738 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.357 11.171 -6.603 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.336 11.484 -4.852 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.464 12.570 -5.960 1.00 0.00 H new ATOM 402 N LYS A 30 -1.387 10.522 -1.713 1.00 0.00 N ATOM 403 CA LYS A 30 -0.641 10.952 -0.536 1.00 0.00 C ATOM 404 C LYS A 30 0.550 10.033 -0.282 1.00 0.00 C ATOM 405 O LYS A 30 1.550 10.446 0.307 1.00 0.00 O ATOM 406 CB LYS A 30 -1.553 10.973 0.692 1.00 0.00 C ATOM 407 CG LYS A 30 -1.721 9.614 1.349 1.00 0.00 C ATOM 408 CD LYS A 30 -2.575 9.703 2.603 1.00 0.00 C ATOM 409 CE LYS A 30 -1.801 10.313 3.762 1.00 0.00 C ATOM 410 NZ LYS A 30 -2.707 10.935 4.767 1.00 0.00 N ATOM 0 H LYS A 30 -2.373 10.327 -1.539 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.268 11.959 -0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.148 11.673 1.423 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.533 11.349 0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.180 8.922 0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.742 9.208 1.603 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.461 10.304 2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.922 8.707 2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.200 9.542 4.243 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.110 11.065 3.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.142 11.339 5.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.263 11.688 4.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.350 10.212 5.149 1.00 0.00 H new ATOM 424 N HIS A 31 0.438 8.787 -0.731 1.00 0.00 N ATOM 425 CA HIS A 31 1.507 7.811 -0.553 1.00 0.00 C ATOM 426 C HIS A 31 2.421 7.778 -1.774 1.00 0.00 C ATOM 427 O HIS A 31 3.629 7.578 -1.651 1.00 0.00 O ATOM 428 CB HIS A 31 0.921 6.421 -0.302 1.00 0.00 C ATOM 429 CG HIS A 31 1.821 5.305 -0.735 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.652 4.629 0.133 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.015 4.745 -1.952 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.321 3.704 -0.531 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.952 3.753 -1.799 1.00 0.00 N ATOM 0 H HIS A 31 -0.382 8.429 -1.221 1.00 0.00 H new ATOM 0 HA HIS A 31 2.098 8.110 0.313 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.707 6.312 0.761 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.029 6.336 -0.829 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.737 4.814 1.132 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.524 5.026 -2.872 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.046 3.024 -0.110 1.00 0.00 H new ATOM 441 N GLN A 32 1.835 7.975 -2.951 1.00 0.00 N ATOM 442 CA GLN A 32 2.598 7.966 -4.194 1.00 0.00 C ATOM 443 C GLN A 32 3.720 8.997 -4.152 1.00 0.00 C ATOM 444 O GLN A 32 4.746 8.842 -4.814 1.00 0.00 O ATOM 445 CB GLN A 32 1.677 8.244 -5.384 1.00 0.00 C ATOM 446 CG GLN A 32 1.066 6.990 -5.987 1.00 0.00 C ATOM 447 CD GLN A 32 0.495 7.227 -7.371 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.088 6.833 -8.376 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.664 7.873 -7.431 1.00 0.00 N ATOM 0 H GLN A 32 0.836 8.143 -3.070 1.00 0.00 H new ATOM 0 HA GLN A 32 3.043 6.978 -4.311 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.876 8.911 -5.065 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.241 8.770 -6.154 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.825 6.210 -6.040 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.277 6.623 -5.331 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.121 8.182 -6.573 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.097 8.060 -8.335 1.00 0.00 H new ATOM 458 N LYS A 33 3.518 10.052 -3.369 1.00 0.00 N ATOM 459 CA LYS A 33 4.513 11.110 -3.239 1.00 0.00 C ATOM 460 C LYS A 33 5.678 10.657 -2.365 1.00 0.00 C ATOM 461 O LYS A 33 6.720 11.311 -2.316 1.00 0.00 O ATOM 462 CB LYS A 33 3.875 12.368 -2.645 1.00 0.00 C ATOM 463 CG LYS A 33 3.582 12.257 -1.158 1.00 0.00 C ATOM 464 CD LYS A 33 3.657 13.612 -0.473 1.00 0.00 C ATOM 465 CE LYS A 33 2.455 14.478 -0.818 1.00 0.00 C ATOM 466 NZ LYS A 33 2.310 15.624 0.121 1.00 0.00 N ATOM 0 H LYS A 33 2.674 10.197 -2.815 1.00 0.00 H new ATOM 0 HA LYS A 33 4.896 11.339 -4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.538 13.216 -2.814 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.946 12.579 -3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.590 11.829 -1.012 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.295 11.574 -0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.708 13.473 0.607 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.572 14.122 -0.773 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.558 14.853 -1.836 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.550 13.871 -0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.480 16.190 -0.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.186 15.266 1.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.163 16.218 0.078 1.00 0.00 H new ATOM 480 N ILE A 34 5.494 9.535 -1.677 1.00 0.00 N ATOM 481 CA ILE A 34 6.532 8.994 -0.808 1.00 0.00 C ATOM 482 C ILE A 34 7.694 8.434 -1.621 1.00 0.00 C ATOM 483 O ILE A 34 8.789 8.226 -1.097 1.00 0.00 O ATOM 484 CB ILE A 34 5.978 7.885 0.107 1.00 0.00 C ATOM 485 CG1 ILE A 34 5.847 6.573 -0.668 1.00 0.00 C ATOM 486 CG2 ILE A 34 4.635 8.300 0.688 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.074 5.693 -0.578 1.00 0.00 C ATOM 0 H ILE A 34 4.637 8.983 -1.704 1.00 0.00 H new ATOM 0 HA ILE A 34 6.889 9.819 -0.191 1.00 0.00 H new ATOM 0 HB ILE A 34 6.676 7.731 0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.986 6.022 -0.290 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.647 6.798 -1.716 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.256 7.506 1.332 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.757 9.213 1.271 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.928 8.478 -0.122 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.910 4.780 -1.151 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.934 6.226 -0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.263 5.438 0.465 1.00 0.00 H new ATOM 499 N HIS A 35 7.448 8.193 -2.905 1.00 0.00 N ATOM 500 CA HIS A 35 8.476 7.658 -3.792 1.00 0.00 C ATOM 501 C HIS A 35 9.375 8.774 -4.316 1.00 0.00 C ATOM 502 O HIS A 35 10.550 8.552 -4.611 1.00 0.00 O ATOM 503 CB HIS A 35 7.832 6.914 -4.962 1.00 0.00 C ATOM 504 CG HIS A 35 7.095 5.676 -4.552 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.688 4.643 -3.858 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.806 5.309 -4.742 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.796 3.693 -3.639 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.646 4.073 -4.165 1.00 0.00 N ATOM 0 H HIS A 35 6.547 8.359 -3.354 1.00 0.00 H new ATOM 0 HA HIS A 35 9.088 6.960 -3.220 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.142 7.585 -5.473 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.606 6.645 -5.681 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.663 4.616 -3.560 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.045 5.881 -5.252 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.977 2.764 -3.119 1.00 0.00 H new ATOM 516 N THR A 36 8.815 9.974 -4.430 1.00 0.00 N ATOM 517 CA THR A 36 9.565 11.124 -4.921 1.00 0.00 C ATOM 518 C THR A 36 10.995 11.113 -4.393 1.00 0.00 C ATOM 519 O THR A 36 11.261 10.609 -3.302 1.00 0.00 O ATOM 520 CB THR A 36 8.890 12.448 -4.516 1.00 0.00 C ATOM 521 OG1 THR A 36 9.452 13.533 -5.264 1.00 0.00 O ATOM 522 CG2 THR A 36 9.061 12.710 -3.027 1.00 0.00 C ATOM 0 H THR A 36 7.844 10.175 -4.189 1.00 0.00 H new ATOM 0 HA THR A 36 9.582 11.051 -6.008 1.00 0.00 H new ATOM 0 HB THR A 36 7.825 12.369 -4.735 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.017 14.371 -5.002 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.576 13.650 -2.765 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.607 11.897 -2.460 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.123 12.770 -2.788 1.00 0.00 H new ATOM 530 N LYS A 37 11.913 11.673 -5.173 1.00 0.00 N ATOM 531 CA LYS A 37 13.317 11.731 -4.784 1.00 0.00 C ATOM 532 C LYS A 37 13.522 12.706 -3.629 1.00 0.00 C ATOM 533 O LYS A 37 13.491 13.921 -3.819 1.00 0.00 O ATOM 534 CB LYS A 37 14.181 12.146 -5.976 1.00 0.00 C ATOM 535 CG LYS A 37 13.766 13.469 -6.597 1.00 0.00 C ATOM 536 CD LYS A 37 14.453 13.698 -7.932 1.00 0.00 C ATOM 537 CE LYS A 37 13.858 12.822 -9.024 1.00 0.00 C ATOM 538 NZ LYS A 37 14.552 13.012 -10.328 1.00 0.00 N ATOM 0 H LYS A 37 11.710 12.094 -6.080 1.00 0.00 H new ATOM 0 HA LYS A 37 13.618 10.737 -4.454 1.00 0.00 H new ATOM 0 HB2 LYS A 37 15.220 12.215 -5.654 1.00 0.00 H new ATOM 0 HB3 LYS A 37 14.134 11.367 -6.737 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.685 13.484 -6.736 1.00 0.00 H new ATOM 0 HG3 LYS A 37 14.011 14.284 -5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 37 14.360 14.747 -8.215 1.00 0.00 H new ATOM 0 HD3 LYS A 37 15.518 13.487 -7.835 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.924 11.776 -8.726 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.799 13.054 -9.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.117 12.398 -11.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.467 14.005 -10.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 15.557 12.766 -10.225 1.00 0.00 H new ATOM 552 N GLN A 38 13.733 12.165 -2.434 1.00 0.00 N ATOM 553 CA GLN A 38 13.944 12.988 -1.249 1.00 0.00 C ATOM 554 C GLN A 38 15.043 12.404 -0.368 1.00 0.00 C ATOM 555 O GLN A 38 14.933 11.276 0.113 1.00 0.00 O ATOM 556 CB GLN A 38 12.645 13.113 -0.450 1.00 0.00 C ATOM 557 CG GLN A 38 12.625 14.302 0.496 1.00 0.00 C ATOM 558 CD GLN A 38 11.219 14.700 0.903 1.00 0.00 C ATOM 559 OE1 GLN A 38 10.243 14.062 0.508 1.00 0.00 O ATOM 560 NE2 GLN A 38 11.110 15.758 1.698 1.00 0.00 N ATOM 0 H GLN A 38 13.762 11.160 -2.260 1.00 0.00 H new ATOM 0 HA GLN A 38 14.256 13.979 -1.578 1.00 0.00 H new ATOM 0 HB2 GLN A 38 11.808 13.197 -1.144 1.00 0.00 H new ATOM 0 HB3 GLN A 38 12.492 12.199 0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 38 13.203 14.062 1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 38 13.115 15.150 0.018 1.00 0.00 H new ATOM 0 HE21 GLN A 38 11.947 16.257 2.001 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.190 16.072 2.006 1.00 0.00 H new ATOM 569 N LYS A 39 16.103 13.178 -0.161 1.00 0.00 N ATOM 570 CA LYS A 39 17.223 12.738 0.663 1.00 0.00 C ATOM 571 C LYS A 39 17.452 11.237 0.514 1.00 0.00 C ATOM 572 O LYS A 39 17.513 10.494 1.493 1.00 0.00 O ATOM 573 CB LYS A 39 16.968 13.082 2.132 1.00 0.00 C ATOM 574 CG LYS A 39 15.705 12.451 2.694 1.00 0.00 C ATOM 575 CD LYS A 39 15.759 12.351 4.210 1.00 0.00 C ATOM 576 CE LYS A 39 14.372 12.159 4.805 1.00 0.00 C ATOM 577 NZ LYS A 39 14.433 11.585 6.178 1.00 0.00 N ATOM 0 H LYS A 39 16.210 14.114 -0.553 1.00 0.00 H new ATOM 0 HA LYS A 39 18.118 13.260 0.324 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.822 12.757 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.901 14.165 2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.839 13.043 2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.573 11.457 2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.399 11.517 4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.210 13.255 4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.853 13.117 4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.789 11.501 4.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.468 11.469 6.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.905 10.659 6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.968 12.225 6.799 1.00 0.00 H new ATOM 591 N PRO A 40 17.582 10.779 -0.740 1.00 0.00 N ATOM 592 CA PRO A 40 17.808 9.364 -1.047 1.00 0.00 C ATOM 593 C PRO A 40 19.197 8.895 -0.627 1.00 0.00 C ATOM 594 O PRO A 40 19.973 9.658 -0.053 1.00 0.00 O ATOM 595 CB PRO A 40 17.661 9.303 -2.569 1.00 0.00 C ATOM 596 CG PRO A 40 17.992 10.678 -3.038 1.00 0.00 C ATOM 597 CD PRO A 40 17.519 11.609 -1.956 1.00 0.00 C ATOM 0 HA PRO A 40 17.115 8.715 -0.512 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.335 8.564 -3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.649 9.019 -2.858 1.00 0.00 H new ATOM 0 HG2 PRO A 40 19.064 10.786 -3.205 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.498 10.897 -3.985 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.157 12.489 -1.876 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.507 11.966 -2.147 1.00 0.00 H new ATOM 605 N SER A 41 19.504 7.634 -0.917 1.00 0.00 N ATOM 606 CA SER A 41 20.799 7.062 -0.566 1.00 0.00 C ATOM 607 C SER A 41 21.623 6.776 -1.818 1.00 0.00 C ATOM 608 O SER A 41 21.112 6.825 -2.936 1.00 0.00 O ATOM 609 CB SER A 41 20.610 5.776 0.240 1.00 0.00 C ATOM 610 OG SER A 41 20.082 6.052 1.525 1.00 0.00 O ATOM 0 H SER A 41 18.874 6.989 -1.394 1.00 0.00 H new ATOM 0 HA SER A 41 21.337 7.788 0.044 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.940 5.103 -0.295 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.566 5.262 0.339 1.00 0.00 H new ATOM 0 HG SER A 41 19.969 5.213 2.019 1.00 0.00 H new ATOM 616 N GLY A 42 22.903 6.476 -1.620 1.00 0.00 N ATOM 617 CA GLY A 42 23.779 6.186 -2.740 1.00 0.00 C ATOM 618 C GLY A 42 24.293 4.760 -2.720 1.00 0.00 C ATOM 619 O GLY A 42 23.640 3.835 -3.203 1.00 0.00 O ATOM 0 H GLY A 42 23.349 6.429 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.242 6.362 -3.672 1.00 0.00 H new ATOM 0 HA3 GLY A 42 24.624 6.874 -2.724 1.00 0.00 H new ATOM 623 N PRO A 43 25.493 4.568 -2.152 1.00 0.00 N ATOM 624 CA PRO A 43 26.122 3.247 -2.058 1.00 0.00 C ATOM 625 C PRO A 43 25.400 2.330 -1.076 1.00 0.00 C ATOM 626 O PRO A 43 25.060 2.738 0.034 1.00 0.00 O ATOM 627 CB PRO A 43 27.534 3.561 -1.558 1.00 0.00 C ATOM 628 CG PRO A 43 27.400 4.857 -0.834 1.00 0.00 C ATOM 629 CD PRO A 43 26.328 5.625 -1.556 1.00 0.00 C ATOM 0 HA PRO A 43 26.101 2.717 -3.010 1.00 0.00 H new ATOM 0 HB2 PRO A 43 27.904 2.776 -0.899 1.00 0.00 H new ATOM 0 HB3 PRO A 43 28.239 3.641 -2.386 1.00 0.00 H new ATOM 0 HG2 PRO A 43 27.129 4.695 0.209 1.00 0.00 H new ATOM 0 HG3 PRO A 43 28.342 5.405 -0.837 1.00 0.00 H new ATOM 0 HD2 PRO A 43 25.755 6.253 -0.874 1.00 0.00 H new ATOM 0 HD3 PRO A 43 26.748 6.282 -2.317 1.00 0.00 H new ATOM 637 N SER A 44 25.171 1.089 -1.493 1.00 0.00 N ATOM 638 CA SER A 44 24.487 0.114 -0.651 1.00 0.00 C ATOM 639 C SER A 44 24.816 -1.309 -1.090 1.00 0.00 C ATOM 640 O SER A 44 25.355 -1.527 -2.175 1.00 0.00 O ATOM 641 CB SER A 44 22.974 0.338 -0.701 1.00 0.00 C ATOM 642 OG SER A 44 22.460 0.062 -1.992 1.00 0.00 O ATOM 0 H SER A 44 25.449 0.735 -2.408 1.00 0.00 H new ATOM 0 HA SER A 44 24.834 0.249 0.373 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.484 -0.302 0.033 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.747 1.369 -0.428 1.00 0.00 H new ATOM 0 HG SER A 44 21.491 0.211 -1.997 1.00 0.00 H new ATOM 648 N SER A 45 24.487 -2.276 -0.238 1.00 0.00 N ATOM 649 CA SER A 45 24.751 -3.679 -0.535 1.00 0.00 C ATOM 650 C SER A 45 24.205 -4.055 -1.909 1.00 0.00 C ATOM 651 O SER A 45 22.997 -4.205 -2.090 1.00 0.00 O ATOM 652 CB SER A 45 24.128 -4.575 0.537 1.00 0.00 C ATOM 653 OG SER A 45 24.486 -5.931 0.339 1.00 0.00 O ATOM 0 H SER A 45 24.037 -2.113 0.663 1.00 0.00 H new ATOM 0 HA SER A 45 25.831 -3.827 -0.539 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.457 -4.249 1.524 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.043 -4.475 0.513 1.00 0.00 H new ATOM 0 HG SER A 45 24.077 -6.483 1.038 1.00 0.00 H new ATOM 659 N GLY A 46 25.105 -4.206 -2.876 1.00 0.00 N ATOM 660 CA GLY A 46 24.696 -4.564 -4.222 1.00 0.00 C ATOM 661 C GLY A 46 23.648 -3.620 -4.779 1.00 0.00 C ATOM 662 O GLY A 46 23.975 -2.475 -5.085 1.00 0.00 O ATOM 0 H GLY A 46 26.110 -4.087 -2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.568 -4.561 -4.876 1.00 0.00 H new ATOM 0 HA3 GLY A 46 24.302 -5.580 -4.221 1.00 0.00 H new TER 666 GLY A 46 HETATM 667 ZN ZN A 201 3.861 3.145 -3.591 1.00 0.00 ZN