USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 24 GLN : amide:sc= -0.289 K(o=1.1,f=-0.47!) USER MOD Set 1.2: A 25 THR OG1 : rot -83:sc= 1.34 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00707 USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 14 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.11) USER MOD Single : A 16 ASN : amide:sc= -0.0321 K(o=-0.032,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ -98:sc= 1.22 (180deg=-0.981) USER MOD Single : A 23 SER OG : rot 180:sc= -0.634 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.25 K(o=-1.3,f=-0.054) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 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 9.673 5.286 20.796 1.00 0.00 N ATOM 2 CA GLY A 1 9.181 6.307 19.890 1.00 0.00 C ATOM 3 C GLY A 1 10.038 6.440 18.646 1.00 0.00 C ATOM 4 O GLY A 1 11.253 6.612 18.737 1.00 0.00 O ATOM 0 H1 GLY A 1 9.054 5.234 21.630 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.679 4.366 20.312 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.639 5.525 21.097 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.158 6.068 19.599 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.149 7.265 20.410 1.00 0.00 H new ATOM 8 N SER A 2 9.404 6.359 17.481 1.00 0.00 N ATOM 9 CA SER A 2 10.116 6.466 16.214 1.00 0.00 C ATOM 10 C SER A 2 9.664 7.700 15.439 1.00 0.00 C ATOM 11 O SER A 2 10.483 8.518 15.020 1.00 0.00 O ATOM 12 CB SER A 2 9.892 5.210 15.370 1.00 0.00 C ATOM 13 OG SER A 2 10.283 4.045 16.076 1.00 0.00 O ATOM 0 H SER A 2 8.398 6.220 17.389 1.00 0.00 H new ATOM 0 HA SER A 2 11.180 6.564 16.431 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.840 5.136 15.094 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.460 5.285 14.443 1.00 0.00 H new ATOM 0 HG SER A 2 10.128 3.256 15.516 1.00 0.00 H new ATOM 19 N SER A 3 8.354 7.826 15.251 1.00 0.00 N ATOM 20 CA SER A 3 7.792 8.958 14.523 1.00 0.00 C ATOM 21 C SER A 3 8.117 10.272 15.227 1.00 0.00 C ATOM 22 O SER A 3 8.648 10.280 16.336 1.00 0.00 O ATOM 23 CB SER A 3 6.276 8.801 14.387 1.00 0.00 C ATOM 24 OG SER A 3 5.762 9.662 13.385 1.00 0.00 O ATOM 0 H SER A 3 7.662 7.159 15.592 1.00 0.00 H new ATOM 0 HA SER A 3 8.239 8.978 13.529 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.035 7.767 14.141 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.797 9.022 15.341 1.00 0.00 H new ATOM 0 HG SER A 3 4.792 9.542 13.316 1.00 0.00 H new ATOM 30 N GLY A 4 7.794 11.383 14.571 1.00 0.00 N ATOM 31 CA GLY A 4 8.059 12.688 15.147 1.00 0.00 C ATOM 32 C GLY A 4 8.278 13.754 14.092 1.00 0.00 C ATOM 33 O GLY A 4 7.373 14.531 13.787 1.00 0.00 O ATOM 0 H GLY A 4 7.354 11.402 13.651 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.223 12.977 15.783 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.940 12.627 15.786 1.00 0.00 H new ATOM 37 N SER A 5 9.484 13.793 13.534 1.00 0.00 N ATOM 38 CA SER A 5 9.822 14.775 12.511 1.00 0.00 C ATOM 39 C SER A 5 9.203 14.396 11.169 1.00 0.00 C ATOM 40 O SER A 5 8.977 13.220 10.887 1.00 0.00 O ATOM 41 CB SER A 5 11.340 14.894 12.369 1.00 0.00 C ATOM 42 OG SER A 5 11.948 15.181 13.617 1.00 0.00 O ATOM 0 H SER A 5 10.243 13.155 13.774 1.00 0.00 H new ATOM 0 HA SER A 5 9.417 15.739 12.820 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.745 13.965 11.969 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.581 15.681 11.654 1.00 0.00 H new ATOM 0 HG SER A 5 12.918 15.250 13.500 1.00 0.00 H new ATOM 48 N SER A 6 8.930 15.403 10.345 1.00 0.00 N ATOM 49 CA SER A 6 8.333 15.177 9.033 1.00 0.00 C ATOM 50 C SER A 6 8.502 16.403 8.141 1.00 0.00 C ATOM 51 O SER A 6 8.270 17.533 8.569 1.00 0.00 O ATOM 52 CB SER A 6 6.848 14.838 9.177 1.00 0.00 C ATOM 53 OG SER A 6 6.179 15.802 9.972 1.00 0.00 O ATOM 0 H SER A 6 9.112 16.383 10.562 1.00 0.00 H new ATOM 0 HA SER A 6 8.847 14.336 8.567 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.385 14.791 8.191 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.739 13.852 9.628 1.00 0.00 H new ATOM 0 HG SER A 6 5.231 15.563 10.047 1.00 0.00 H new ATOM 59 N GLY A 7 8.909 16.171 6.897 1.00 0.00 N ATOM 60 CA GLY A 7 9.103 17.265 5.963 1.00 0.00 C ATOM 61 C GLY A 7 8.166 17.185 4.775 1.00 0.00 C ATOM 62 O GLY A 7 6.946 17.140 4.937 1.00 0.00 O ATOM 0 H GLY A 7 9.108 15.245 6.519 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.949 18.212 6.480 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.134 17.259 5.610 1.00 0.00 H new ATOM 66 N THR A 8 8.736 17.170 3.574 1.00 0.00 N ATOM 67 CA THR A 8 7.944 17.098 2.352 1.00 0.00 C ATOM 68 C THR A 8 8.646 16.260 1.290 1.00 0.00 C ATOM 69 O THR A 8 9.757 15.776 1.501 1.00 0.00 O ATOM 70 CB THR A 8 7.665 18.501 1.781 1.00 0.00 C ATOM 71 OG1 THR A 8 8.899 19.181 1.525 1.00 0.00 O ATOM 72 CG2 THR A 8 6.820 19.320 2.746 1.00 0.00 C ATOM 0 H THR A 8 9.744 17.207 3.421 1.00 0.00 H new ATOM 0 HA THR A 8 6.998 16.626 2.616 1.00 0.00 H new ATOM 0 HB THR A 8 7.114 18.386 0.848 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.712 20.071 1.161 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.636 20.307 2.321 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.869 18.815 2.916 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.349 19.426 3.693 1.00 0.00 H new ATOM 80 N GLY A 9 7.990 16.093 0.145 1.00 0.00 N ATOM 81 CA GLY A 9 8.568 15.313 -0.934 1.00 0.00 C ATOM 82 C GLY A 9 7.529 14.505 -1.685 1.00 0.00 C ATOM 83 O GLY A 9 6.392 14.370 -1.233 1.00 0.00 O ATOM 0 H GLY A 9 7.069 16.484 -0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.077 15.981 -1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.323 14.640 -0.528 1.00 0.00 H new ATOM 87 N GLU A 10 7.918 13.968 -2.837 1.00 0.00 N ATOM 88 CA GLU A 10 7.010 13.172 -3.654 1.00 0.00 C ATOM 89 C GLU A 10 6.712 11.832 -2.987 1.00 0.00 C ATOM 90 O GLU A 10 7.556 10.935 -2.965 1.00 0.00 O ATOM 91 CB GLU A 10 7.608 12.941 -5.043 1.00 0.00 C ATOM 92 CG GLU A 10 8.039 14.220 -5.741 1.00 0.00 C ATOM 93 CD GLU A 10 6.887 14.928 -6.426 1.00 0.00 C ATOM 94 OE1 GLU A 10 5.753 14.856 -5.908 1.00 0.00 O ATOM 95 OE2 GLU A 10 7.119 15.554 -7.482 1.00 0.00 O ATOM 0 H GLU A 10 8.856 14.070 -3.225 1.00 0.00 H new ATOM 0 HA GLU A 10 6.075 13.724 -3.756 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.469 12.278 -4.953 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.874 12.428 -5.664 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.492 14.892 -5.012 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.807 13.986 -6.479 1.00 0.00 H new ATOM 102 N LYS A 11 5.507 11.703 -2.444 1.00 0.00 N ATOM 103 CA LYS A 11 5.095 10.474 -1.776 1.00 0.00 C ATOM 104 C LYS A 11 3.886 9.856 -2.472 1.00 0.00 C ATOM 105 O LYS A 11 2.920 9.438 -1.834 1.00 0.00 O ATOM 106 CB LYS A 11 4.765 10.752 -0.308 1.00 0.00 C ATOM 107 CG LYS A 11 4.122 12.109 -0.076 1.00 0.00 C ATOM 108 CD LYS A 11 2.837 12.261 -0.872 1.00 0.00 C ATOM 109 CE LYS A 11 1.721 11.400 -0.298 1.00 0.00 C ATOM 110 NZ LYS A 11 0.962 12.114 0.766 1.00 0.00 N ATOM 0 H LYS A 11 4.797 12.435 -2.453 1.00 0.00 H new ATOM 0 HA LYS A 11 5.923 9.767 -1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.095 9.974 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.680 10.688 0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.910 12.235 0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.821 12.897 -0.358 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.529 13.306 -0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.016 11.982 -1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.039 11.109 -1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.144 10.482 0.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.211 11.495 1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.607 12.370 1.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.537 12.977 0.370 1.00 0.00 H new ATOM 124 N PRO A 12 3.940 9.795 -3.811 1.00 0.00 N ATOM 125 CA PRO A 12 2.858 9.227 -4.621 1.00 0.00 C ATOM 126 C PRO A 12 2.744 7.715 -4.459 1.00 0.00 C ATOM 127 O PRO A 12 1.770 7.106 -4.899 1.00 0.00 O ATOM 128 CB PRO A 12 3.265 9.582 -6.053 1.00 0.00 C ATOM 129 CG PRO A 12 4.747 9.728 -6.001 1.00 0.00 C ATOM 130 CD PRO A 12 5.061 10.274 -4.636 1.00 0.00 C ATOM 0 HA PRO A 12 1.883 9.618 -4.330 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.969 8.802 -6.754 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.788 10.505 -6.383 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.240 8.769 -6.161 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.101 10.402 -6.782 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.018 9.906 -4.266 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.119 11.362 -4.642 1.00 0.00 H new ATOM 138 N TYR A 13 3.746 7.116 -3.824 1.00 0.00 N ATOM 139 CA TYR A 13 3.758 5.674 -3.605 1.00 0.00 C ATOM 140 C TYR A 13 3.145 5.323 -2.253 1.00 0.00 C ATOM 141 O TYR A 13 3.570 4.375 -1.592 1.00 0.00 O ATOM 142 CB TYR A 13 5.188 5.138 -3.684 1.00 0.00 C ATOM 143 CG TYR A 13 5.849 5.369 -5.025 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.420 6.596 -5.338 1.00 0.00 C ATOM 145 CD2 TYR A 13 5.902 4.359 -5.978 1.00 0.00 C ATOM 146 CE1 TYR A 13 7.023 6.811 -6.562 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.504 4.564 -7.204 1.00 0.00 C ATOM 148 CZ TYR A 13 7.063 5.792 -7.491 1.00 0.00 C ATOM 149 OH TYR A 13 7.665 6.002 -8.711 1.00 0.00 O ATOM 0 H TYR A 13 4.560 7.606 -3.452 1.00 0.00 H new ATOM 0 HA TYR A 13 3.158 5.208 -4.387 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.788 5.611 -2.907 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.178 4.069 -3.473 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.392 7.395 -4.612 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.465 3.397 -5.756 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.461 7.772 -6.790 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.537 3.768 -7.933 1.00 0.00 H new ATOM 0 HH TYR A 13 7.609 5.185 -9.249 1.00 0.00 H new ATOM 159 N LYS A 14 2.143 6.095 -1.847 1.00 0.00 N ATOM 160 CA LYS A 14 1.468 5.867 -0.575 1.00 0.00 C ATOM 161 C LYS A 14 0.300 4.900 -0.744 1.00 0.00 C ATOM 162 O LYS A 14 -0.323 4.843 -1.804 1.00 0.00 O ATOM 163 CB LYS A 14 0.966 7.192 0.005 1.00 0.00 C ATOM 164 CG LYS A 14 -0.282 7.721 -0.680 1.00 0.00 C ATOM 165 CD LYS A 14 -1.545 7.264 0.031 1.00 0.00 C ATOM 166 CE LYS A 14 -2.649 8.305 -0.068 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.510 8.088 -1.263 1.00 0.00 N ATOM 0 H LYS A 14 1.780 6.885 -2.381 1.00 0.00 H new ATOM 0 HA LYS A 14 2.187 5.424 0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.759 7.059 1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.758 7.937 -0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.251 8.810 -0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.302 7.380 -1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.889 6.325 -0.404 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.322 7.067 1.080 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.262 8.271 0.832 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.207 9.300 -0.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.103 8.927 -1.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.911 7.926 -2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.118 7.259 -1.107 1.00 0.00 H new ATOM 181 N CYS A 15 0.009 4.141 0.307 1.00 0.00 N ATOM 182 CA CYS A 15 -1.084 3.177 0.276 1.00 0.00 C ATOM 183 C CYS A 15 -2.407 3.865 -0.048 1.00 0.00 C ATOM 184 O CYS A 15 -2.868 4.729 0.697 1.00 0.00 O ATOM 185 CB CYS A 15 -1.190 2.451 1.619 1.00 0.00 C ATOM 186 SG CYS A 15 -1.929 0.789 1.509 1.00 0.00 S ATOM 0 H CYS A 15 0.516 4.175 1.192 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.871 2.449 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.194 2.366 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.785 3.057 2.302 1.00 0.00 H new ATOM 191 N ASN A 16 -3.013 3.474 -1.165 1.00 0.00 N ATOM 192 CA ASN A 16 -4.283 4.053 -1.588 1.00 0.00 C ATOM 193 C ASN A 16 -5.445 3.443 -0.810 1.00 0.00 C ATOM 194 O ASN A 16 -6.516 4.040 -0.708 1.00 0.00 O ATOM 195 CB ASN A 16 -4.490 3.837 -3.089 1.00 0.00 C ATOM 196 CG ASN A 16 -5.395 4.887 -3.704 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.980 5.709 -2.999 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.513 4.865 -5.027 1.00 0.00 N ATOM 0 H ASN A 16 -2.645 2.759 -1.793 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.253 5.123 -1.382 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.523 3.854 -3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.919 2.849 -3.256 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.107 5.548 -5.497 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.009 4.165 -5.572 1.00 0.00 H new ATOM 205 N GLU A 17 -5.223 2.252 -0.263 1.00 0.00 N ATOM 206 CA GLU A 17 -6.252 1.563 0.506 1.00 0.00 C ATOM 207 C GLU A 17 -6.566 2.317 1.795 1.00 0.00 C ATOM 208 O GLU A 17 -7.718 2.656 2.065 1.00 0.00 O ATOM 209 CB GLU A 17 -5.806 0.136 0.833 1.00 0.00 C ATOM 210 CG GLU A 17 -5.784 -0.786 -0.375 1.00 0.00 C ATOM 211 CD GLU A 17 -6.057 -2.232 -0.009 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.820 -2.467 0.951 1.00 0.00 O ATOM 213 OE2 GLU A 17 -5.508 -3.129 -0.683 1.00 0.00 O ATOM 0 H GLU A 17 -4.341 1.745 -0.338 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.157 1.524 -0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.810 0.168 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.475 -0.281 1.586 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.529 -0.451 -1.097 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.812 -0.716 -0.864 1.00 0.00 H new ATOM 220 N CYS A 18 -5.531 2.575 2.589 1.00 0.00 N ATOM 221 CA CYS A 18 -5.694 3.288 3.850 1.00 0.00 C ATOM 222 C CYS A 18 -5.339 4.763 3.691 1.00 0.00 C ATOM 223 O CYS A 18 -6.061 5.641 4.162 1.00 0.00 O ATOM 224 CB CYS A 18 -4.819 2.655 4.934 1.00 0.00 C ATOM 225 SG CYS A 18 -3.042 2.630 4.534 1.00 0.00 S ATOM 0 H CYS A 18 -4.571 2.301 2.381 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.740 3.215 4.148 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.963 3.200 5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.156 1.633 5.107 1.00 0.00 H new ATOM 230 N GLY A 19 -4.220 5.028 3.023 1.00 0.00 N ATOM 231 CA GLY A 19 -3.788 6.398 2.814 1.00 0.00 C ATOM 232 C GLY A 19 -2.594 6.767 3.672 1.00 0.00 C ATOM 233 O GLY A 19 -2.586 7.813 4.321 1.00 0.00 O ATOM 0 H GLY A 19 -3.605 4.319 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.534 6.539 1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.614 7.074 3.036 1.00 0.00 H new ATOM 237 N LYS A 20 -1.582 5.906 3.677 1.00 0.00 N ATOM 238 CA LYS A 20 -0.377 6.145 4.461 1.00 0.00 C ATOM 239 C LYS A 20 0.806 6.472 3.556 1.00 0.00 C ATOM 240 O LYS A 20 1.182 5.673 2.699 1.00 0.00 O ATOM 241 CB LYS A 20 -0.052 4.922 5.321 1.00 0.00 C ATOM 242 CG LYS A 20 0.862 5.229 6.495 1.00 0.00 C ATOM 243 CD LYS A 20 2.228 5.704 6.029 1.00 0.00 C ATOM 244 CE LYS A 20 3.317 5.329 7.022 1.00 0.00 C ATOM 245 NZ LYS A 20 4.571 6.098 6.786 1.00 0.00 N ATOM 0 H LYS A 20 -1.573 5.035 3.146 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.561 7.000 5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.982 4.495 5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.417 4.163 4.695 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.405 5.994 7.123 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.977 4.337 7.111 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.454 5.266 5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.212 6.786 5.896 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.963 5.514 8.036 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.526 4.262 6.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.234 5.519 6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.351 6.969 6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.005 6.343 7.699 1.00 0.00 H new ATOM 259 N ALA A 21 1.389 7.650 3.753 1.00 0.00 N ATOM 260 CA ALA A 21 2.531 8.080 2.956 1.00 0.00 C ATOM 261 C ALA A 21 3.834 7.521 3.518 1.00 0.00 C ATOM 262 O ALA A 21 4.102 7.628 4.715 1.00 0.00 O ATOM 263 CB ALA A 21 2.590 9.599 2.894 1.00 0.00 C ATOM 0 H ALA A 21 1.089 8.324 4.458 1.00 0.00 H new ATOM 0 HA ALA A 21 2.404 7.691 1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.448 9.906 2.296 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.676 9.980 2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.689 10.001 3.902 1.00 0.00 H new ATOM 269 N PHE A 22 4.640 6.923 2.647 1.00 0.00 N ATOM 270 CA PHE A 22 5.915 6.346 3.057 1.00 0.00 C ATOM 271 C PHE A 22 7.081 7.091 2.414 1.00 0.00 C ATOM 272 O PHE A 22 6.888 8.089 1.721 1.00 0.00 O ATOM 273 CB PHE A 22 5.972 4.864 2.680 1.00 0.00 C ATOM 274 CG PHE A 22 4.806 4.069 3.195 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.584 4.104 2.543 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.932 3.286 4.332 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.510 3.374 3.014 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.861 2.554 4.807 1.00 0.00 C ATOM 279 CZ PHE A 22 2.648 2.598 4.148 1.00 0.00 C ATOM 0 H PHE A 22 4.433 6.825 1.653 1.00 0.00 H new ATOM 0 HA PHE A 22 5.998 6.442 4.140 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.011 4.775 1.594 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.895 4.434 3.069 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.470 4.709 1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.878 3.248 4.852 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.563 3.410 2.496 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.972 1.947 5.694 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.810 2.027 4.519 1.00 0.00 H new ATOM 289 N SER A 23 8.293 6.598 2.652 1.00 0.00 N ATOM 290 CA SER A 23 9.492 7.218 2.100 1.00 0.00 C ATOM 291 C SER A 23 9.792 6.677 0.706 1.00 0.00 C ATOM 292 O SER A 23 9.955 7.440 -0.245 1.00 0.00 O ATOM 293 CB SER A 23 10.688 6.975 3.023 1.00 0.00 C ATOM 294 OG SER A 23 10.863 5.592 3.277 1.00 0.00 O ATOM 0 H SER A 23 8.470 5.772 3.223 1.00 0.00 H new ATOM 0 HA SER A 23 9.314 8.291 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.591 7.382 2.568 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.539 7.505 3.964 1.00 0.00 H new ATOM 0 HG SER A 23 11.634 5.463 3.868 1.00 0.00 H new ATOM 300 N GLN A 24 9.864 5.354 0.595 1.00 0.00 N ATOM 301 CA GLN A 24 10.146 4.710 -0.682 1.00 0.00 C ATOM 302 C GLN A 24 9.106 3.639 -0.992 1.00 0.00 C ATOM 303 O GLN A 24 8.357 3.211 -0.113 1.00 0.00 O ATOM 304 CB GLN A 24 11.544 4.090 -0.667 1.00 0.00 C ATOM 305 CG GLN A 24 12.072 3.745 -2.051 1.00 0.00 C ATOM 306 CD GLN A 24 12.074 4.937 -2.988 1.00 0.00 C ATOM 307 OE1 GLN A 24 11.225 5.047 -3.873 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.031 5.837 -2.799 1.00 0.00 N ATOM 0 H GLN A 24 9.731 4.708 1.373 1.00 0.00 H new ATOM 0 HA GLN A 24 10.102 5.471 -1.461 1.00 0.00 H new ATOM 0 HB2 GLN A 24 12.234 4.783 -0.186 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.525 3.186 -0.059 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.086 3.356 -1.962 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.462 2.951 -2.481 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.714 5.706 -2.053 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.083 6.660 -3.400 1.00 0.00 H new ATOM 317 N THR A 25 9.063 3.208 -2.250 1.00 0.00 N ATOM 318 CA THR A 25 8.114 2.188 -2.677 1.00 0.00 C ATOM 319 C THR A 25 8.196 0.953 -1.787 1.00 0.00 C ATOM 320 O THR A 25 7.177 0.437 -1.330 1.00 0.00 O ATOM 321 CB THR A 25 8.358 1.771 -4.139 1.00 0.00 C ATOM 322 OG1 THR A 25 8.461 2.933 -4.970 1.00 0.00 O ATOM 323 CG2 THR A 25 7.232 0.880 -4.643 1.00 0.00 C ATOM 0 H THR A 25 9.675 3.550 -2.991 1.00 0.00 H new ATOM 0 HA THR A 25 7.120 2.627 -2.593 1.00 0.00 H new ATOM 0 HB THR A 25 9.292 1.210 -4.182 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.563 3.244 -5.210 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.426 0.598 -5.678 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.175 -0.018 -4.027 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.287 1.420 -4.585 1.00 0.00 H new ATOM 331 N SER A 26 9.416 0.484 -1.545 1.00 0.00 N ATOM 332 CA SER A 26 9.631 -0.693 -0.712 1.00 0.00 C ATOM 333 C SER A 26 8.867 -0.575 0.603 1.00 0.00 C ATOM 334 O SER A 26 8.195 -1.513 1.031 1.00 0.00 O ATOM 335 CB SER A 26 11.124 -0.880 -0.432 1.00 0.00 C ATOM 336 OG SER A 26 11.794 -1.400 -1.568 1.00 0.00 O ATOM 0 H SER A 26 10.270 0.901 -1.914 1.00 0.00 H new ATOM 0 HA SER A 26 9.258 -1.563 -1.252 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.567 0.075 -0.150 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.257 -1.555 0.413 1.00 0.00 H new ATOM 0 HG SER A 26 12.746 -1.509 -1.365 1.00 0.00 H new ATOM 342 N LYS A 27 8.975 0.586 1.241 1.00 0.00 N ATOM 343 CA LYS A 27 8.294 0.831 2.507 1.00 0.00 C ATOM 344 C LYS A 27 6.791 0.612 2.367 1.00 0.00 C ATOM 345 O LYS A 27 6.179 -0.093 3.171 1.00 0.00 O ATOM 346 CB LYS A 27 8.570 2.256 2.991 1.00 0.00 C ATOM 347 CG LYS A 27 9.826 2.378 3.837 1.00 0.00 C ATOM 348 CD LYS A 27 11.073 2.474 2.974 1.00 0.00 C ATOM 349 CE LYS A 27 12.338 2.316 3.803 1.00 0.00 C ATOM 350 NZ LYS A 27 12.678 0.884 4.028 1.00 0.00 N ATOM 0 H LYS A 27 9.528 1.373 0.901 1.00 0.00 H new ATOM 0 HA LYS A 27 8.680 0.124 3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.659 2.914 2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.716 2.606 3.571 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.753 3.261 4.472 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.906 1.515 4.498 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.043 1.704 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.090 3.436 2.463 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.167 2.811 3.298 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.207 2.814 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.546 0.819 4.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.898 0.417 4.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.828 0.415 3.112 1.00 0.00 H new ATOM 364 N LEU A 28 6.202 1.219 1.343 1.00 0.00 N ATOM 365 CA LEU A 28 4.770 1.089 1.097 1.00 0.00 C ATOM 366 C LEU A 28 4.357 -0.378 1.044 1.00 0.00 C ATOM 367 O LEU A 28 3.463 -0.809 1.771 1.00 0.00 O ATOM 368 CB LEU A 28 4.392 1.785 -0.211 1.00 0.00 C ATOM 369 CG LEU A 28 3.088 1.324 -0.864 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.889 1.861 -0.099 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.036 1.766 -2.320 1.00 0.00 C ATOM 0 H LEU A 28 6.694 1.806 0.669 1.00 0.00 H new ATOM 0 HA LEU A 28 4.240 1.566 1.921 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.322 2.856 -0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.203 1.640 -0.924 1.00 0.00 H new ATOM 0 HG LEU A 28 3.054 0.235 -0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.970 1.523 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.919 1.495 0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.917 2.951 -0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.102 1.430 -2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.093 2.853 -2.372 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.876 1.332 -2.862 1.00 0.00 H new ATOM 383 N ALA A 29 5.017 -1.142 0.179 1.00 0.00 N ATOM 384 CA ALA A 29 4.722 -2.562 0.034 1.00 0.00 C ATOM 385 C ALA A 29 4.737 -3.267 1.386 1.00 0.00 C ATOM 386 O ALA A 29 3.717 -3.786 1.838 1.00 0.00 O ATOM 387 CB ALA A 29 5.717 -3.214 -0.914 1.00 0.00 C ATOM 0 H ALA A 29 5.759 -0.801 -0.432 1.00 0.00 H new ATOM 0 HA ALA A 29 3.721 -2.658 -0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.484 -4.274 -1.013 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.655 -2.736 -1.892 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.726 -3.099 -0.518 1.00 0.00 H new ATOM 393 N ARG A 30 5.901 -3.282 2.027 1.00 0.00 N ATOM 394 CA ARG A 30 6.049 -3.925 3.327 1.00 0.00 C ATOM 395 C ARG A 30 4.805 -3.712 4.184 1.00 0.00 C ATOM 396 O ARG A 30 4.477 -4.538 5.037 1.00 0.00 O ATOM 397 CB ARG A 30 7.280 -3.379 4.053 1.00 0.00 C ATOM 398 CG ARG A 30 7.854 -4.336 5.085 1.00 0.00 C ATOM 399 CD ARG A 30 8.781 -3.621 6.054 1.00 0.00 C ATOM 400 NE ARG A 30 9.127 -4.458 7.200 1.00 0.00 N ATOM 401 CZ ARG A 30 9.865 -4.037 8.221 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.332 -2.797 8.240 1.00 0.00 N ATOM 403 NH2 ARG A 30 10.137 -4.859 9.227 1.00 0.00 N ATOM 0 H ARG A 30 6.755 -2.856 1.667 1.00 0.00 H new ATOM 0 HA ARG A 30 6.177 -4.995 3.162 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.051 -3.146 3.318 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.015 -2.443 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.041 -4.807 5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.399 -5.133 4.580 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.692 -3.325 5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.303 -2.706 6.405 1.00 0.00 H new ATOM 0 HE ARG A 30 8.783 -5.418 7.217 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.125 -2.162 7.469 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.898 -2.477 9.026 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.779 -5.814 9.216 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.704 -4.536 10.011 1.00 0.00 H new ATOM 417 N HIS A 31 4.115 -2.600 3.952 1.00 0.00 N ATOM 418 CA HIS A 31 2.907 -2.278 4.702 1.00 0.00 C ATOM 419 C HIS A 31 1.678 -2.901 4.046 1.00 0.00 C ATOM 420 O HIS A 31 0.894 -3.587 4.701 1.00 0.00 O ATOM 421 CB HIS A 31 2.732 -0.763 4.804 1.00 0.00 C ATOM 422 CG HIS A 31 1.310 -0.336 5.005 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.820 0.099 6.218 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.272 -0.277 4.138 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.459 0.405 6.089 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.816 0.186 4.836 1.00 0.00 N ATOM 0 H HIS A 31 4.372 -1.906 3.250 1.00 0.00 H new ATOM 0 HA HIS A 31 3.011 -2.692 5.705 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.335 -0.391 5.632 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.117 -0.299 3.896 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.360 0.173 7.080 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.295 -0.544 3.092 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.103 0.772 6.874 1.00 0.00 H new ATOM 434 N GLN A 32 1.518 -2.657 2.749 1.00 0.00 N ATOM 435 CA GLN A 32 0.384 -3.193 2.006 1.00 0.00 C ATOM 436 C GLN A 32 0.189 -4.676 2.305 1.00 0.00 C ATOM 437 O GLN A 32 -0.884 -5.231 2.066 1.00 0.00 O ATOM 438 CB GLN A 32 0.588 -2.987 0.504 1.00 0.00 C ATOM 439 CG GLN A 32 0.586 -1.525 0.085 1.00 0.00 C ATOM 440 CD GLN A 32 0.762 -1.347 -1.410 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.097 -0.517 -2.031 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.662 -2.126 -1.998 1.00 0.00 N ATOM 0 H GLN A 32 2.159 -2.092 2.192 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.511 -2.656 2.321 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.535 -3.440 0.209 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.199 -3.513 -0.037 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.352 -1.064 0.394 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.387 -1.000 0.606 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.191 -2.801 -1.446 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.824 -2.050 -3.002 1.00 0.00 H new ATOM 451 N ARG A 33 1.232 -5.311 2.829 1.00 0.00 N ATOM 452 CA ARG A 33 1.175 -6.730 3.160 1.00 0.00 C ATOM 453 C ARG A 33 0.077 -7.006 4.182 1.00 0.00 C ATOM 454 O ARG A 33 -0.310 -8.156 4.396 1.00 0.00 O ATOM 455 CB ARG A 33 2.524 -7.203 3.704 1.00 0.00 C ATOM 456 CG ARG A 33 3.717 -6.628 2.959 1.00 0.00 C ATOM 457 CD ARG A 33 3.576 -6.811 1.456 1.00 0.00 C ATOM 458 NE ARG A 33 4.872 -6.952 0.797 1.00 0.00 N ATOM 459 CZ ARG A 33 5.014 -7.213 -0.497 1.00 0.00 C ATOM 460 NH1 ARG A 33 3.946 -7.360 -1.269 1.00 0.00 N ATOM 461 NH2 ARG A 33 6.227 -7.326 -1.023 1.00 0.00 N ATOM 0 H ARG A 33 2.127 -4.866 3.034 1.00 0.00 H new ATOM 0 HA ARG A 33 0.945 -7.281 2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.598 -6.930 4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.565 -8.291 3.654 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.815 -5.567 3.190 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.630 -7.114 3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.969 -7.693 1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.046 -5.956 1.035 1.00 0.00 H new ATOM 0 HE ARG A 33 5.714 -6.844 1.362 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.012 -7.273 -0.869 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.059 -7.560 -2.263 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.051 -7.212 -0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.335 -7.527 -2.017 1.00 0.00 H new ATOM 475 N ILE A 34 -0.421 -5.946 4.809 1.00 0.00 N ATOM 476 CA ILE A 34 -1.475 -6.075 5.808 1.00 0.00 C ATOM 477 C ILE A 34 -2.854 -5.924 5.175 1.00 0.00 C ATOM 478 O ILE A 34 -3.876 -6.125 5.832 1.00 0.00 O ATOM 479 CB ILE A 34 -1.319 -5.030 6.928 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.129 -3.774 6.600 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.148 -4.683 7.129 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.740 -3.130 5.288 1.00 0.00 C ATOM 0 H ILE A 34 -0.112 -4.988 4.643 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.383 -7.073 6.237 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.702 -5.455 7.856 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.188 -4.032 6.569 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.001 -3.049 7.404 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.241 -3.943 7.924 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.700 -5.582 7.403 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.555 -4.275 6.204 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.355 -2.246 5.120 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.690 -2.841 5.322 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.895 -3.839 4.475 1.00 0.00 H new ATOM 494 N HIS A 35 -2.875 -5.570 3.894 1.00 0.00 N ATOM 495 CA HIS A 35 -4.129 -5.394 3.170 1.00 0.00 C ATOM 496 C HIS A 35 -4.511 -6.670 2.427 1.00 0.00 C ATOM 497 O HIS A 35 -5.691 -6.941 2.200 1.00 0.00 O ATOM 498 CB HIS A 35 -4.015 -4.231 2.184 1.00 0.00 C ATOM 499 CG HIS A 35 -4.182 -2.886 2.822 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.244 -2.568 3.641 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.412 -1.774 2.759 1.00 0.00 C ATOM 502 CE1 HIS A 35 -5.122 -1.319 4.053 1.00 0.00 C ATOM 503 NE2 HIS A 35 -4.018 -0.815 3.532 1.00 0.00 N ATOM 0 H HIS A 35 -2.038 -5.399 3.336 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.910 -5.169 3.896 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.042 -4.274 1.695 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.768 -4.351 1.405 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.006 -3.199 3.890 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.492 -1.662 2.204 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.808 -0.799 4.705 1.00 0.00 H new ATOM 511 N THR A 36 -3.505 -7.453 2.049 1.00 0.00 N ATOM 512 CA THR A 36 -3.736 -8.700 1.330 1.00 0.00 C ATOM 513 C THR A 36 -4.314 -9.767 2.251 1.00 0.00 C ATOM 514 O THR A 36 -3.836 -9.962 3.368 1.00 0.00 O ATOM 515 CB THR A 36 -2.435 -9.232 0.698 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.696 -10.452 -0.005 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.375 -9.471 1.762 1.00 0.00 C ATOM 0 H THR A 36 -2.523 -7.246 2.229 1.00 0.00 H new ATOM 0 HA THR A 36 -4.453 -8.481 0.539 1.00 0.00 H new ATOM 0 HB THR A 36 -2.063 -8.483 -0.001 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.865 -10.783 -0.405 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.466 -9.846 1.292 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.158 -8.535 2.276 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.740 -10.204 2.482 1.00 0.00 H new ATOM 525 N GLY A 37 -5.346 -10.457 1.776 1.00 0.00 N ATOM 526 CA GLY A 37 -5.972 -11.498 2.570 1.00 0.00 C ATOM 527 C GLY A 37 -5.114 -12.743 2.676 1.00 0.00 C ATOM 528 O GLY A 37 -5.010 -13.515 1.723 1.00 0.00 O ATOM 0 H GLY A 37 -5.760 -10.314 0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.175 -11.115 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.933 -11.760 2.127 1.00 0.00 H new ATOM 532 N GLU A 38 -4.495 -12.936 3.836 1.00 0.00 N ATOM 533 CA GLU A 38 -3.639 -14.095 4.061 1.00 0.00 C ATOM 534 C GLU A 38 -4.149 -14.930 5.232 1.00 0.00 C ATOM 535 O GLU A 38 -4.735 -15.996 5.042 1.00 0.00 O ATOM 536 CB GLU A 38 -2.199 -13.650 4.326 1.00 0.00 C ATOM 537 CG GLU A 38 -1.315 -13.684 3.091 1.00 0.00 C ATOM 538 CD GLU A 38 -0.228 -12.627 3.123 1.00 0.00 C ATOM 539 OE1 GLU A 38 0.225 -12.276 4.232 1.00 0.00 O ATOM 540 OE2 GLU A 38 0.170 -12.152 2.039 1.00 0.00 O ATOM 0 H GLU A 38 -4.570 -12.305 4.634 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.662 -14.711 3.162 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.209 -12.637 4.728 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.764 -14.292 5.092 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.856 -14.669 3.004 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.931 -13.540 2.204 1.00 0.00 H new ATOM 547 N LYS A 39 -3.921 -14.437 6.445 1.00 0.00 N ATOM 548 CA LYS A 39 -4.356 -15.135 7.649 1.00 0.00 C ATOM 549 C LYS A 39 -5.303 -14.265 8.469 1.00 0.00 C ATOM 550 O LYS A 39 -5.306 -13.038 8.364 1.00 0.00 O ATOM 551 CB LYS A 39 -3.147 -15.533 8.499 1.00 0.00 C ATOM 552 CG LYS A 39 -2.395 -16.737 7.960 1.00 0.00 C ATOM 553 CD LYS A 39 -1.600 -16.386 6.713 1.00 0.00 C ATOM 554 CE LYS A 39 -0.443 -17.350 6.500 1.00 0.00 C ATOM 555 NZ LYS A 39 0.699 -16.699 5.801 1.00 0.00 N ATOM 0 H LYS A 39 -3.437 -13.556 6.620 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.889 -16.035 7.344 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.463 -14.686 8.562 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.482 -15.749 9.514 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.721 -17.119 8.727 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.101 -17.535 7.730 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.257 -16.407 5.844 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.217 -15.369 6.799 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.108 -17.734 7.464 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.785 -18.205 5.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.467 -17.388 5.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.386 -16.355 4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.043 -15.898 6.369 1.00 0.00 H new ATOM 569 N PRO A 40 -6.126 -14.912 9.308 1.00 0.00 N ATOM 570 CA PRO A 40 -7.091 -14.216 10.164 1.00 0.00 C ATOM 571 C PRO A 40 -6.414 -13.429 11.281 1.00 0.00 C ATOM 572 O PRO A 40 -5.191 -13.454 11.417 1.00 0.00 O ATOM 573 CB PRO A 40 -7.933 -15.354 10.747 1.00 0.00 C ATOM 574 CG PRO A 40 -7.041 -16.546 10.704 1.00 0.00 C ATOM 575 CD PRO A 40 -6.177 -16.373 9.485 1.00 0.00 C ATOM 0 HA PRO A 40 -7.671 -13.479 9.608 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -8.247 -15.131 11.767 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.839 -15.516 10.162 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.434 -16.612 11.607 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.622 -17.466 10.643 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -5.183 -16.795 9.634 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.606 -16.869 8.614 1.00 0.00 H new ATOM 583 N SER A 41 -7.216 -12.730 12.077 1.00 0.00 N ATOM 584 CA SER A 41 -6.693 -11.933 13.181 1.00 0.00 C ATOM 585 C SER A 41 -5.568 -12.671 13.899 1.00 0.00 C ATOM 586 O SER A 41 -5.585 -13.897 14.007 1.00 0.00 O ATOM 587 CB SER A 41 -7.811 -11.596 14.169 1.00 0.00 C ATOM 588 OG SER A 41 -8.743 -10.695 13.598 1.00 0.00 O ATOM 0 H SER A 41 -8.231 -12.699 11.978 1.00 0.00 H new ATOM 0 HA SER A 41 -6.291 -11.007 12.770 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.322 -12.510 14.470 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.383 -11.158 15.071 1.00 0.00 H new ATOM 0 HG SER A 41 -9.448 -10.497 14.249 1.00 0.00 H new ATOM 594 N GLY A 42 -4.591 -11.915 14.390 1.00 0.00 N ATOM 595 CA GLY A 42 -3.471 -12.514 15.093 1.00 0.00 C ATOM 596 C GLY A 42 -2.697 -11.505 15.917 1.00 0.00 C ATOM 597 O GLY A 42 -3.244 -10.510 16.393 1.00 0.00 O ATOM 0 H GLY A 42 -4.555 -10.899 14.314 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.838 -13.307 15.745 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.800 -12.980 14.371 1.00 0.00 H new ATOM 601 N PRO A 43 -1.392 -11.758 16.097 1.00 0.00 N ATOM 602 CA PRO A 43 -0.514 -10.875 16.871 1.00 0.00 C ATOM 603 C PRO A 43 -0.260 -9.547 16.166 1.00 0.00 C ATOM 604 O PRO A 43 0.641 -9.437 15.334 1.00 0.00 O ATOM 605 CB PRO A 43 0.785 -11.678 16.984 1.00 0.00 C ATOM 606 CG PRO A 43 0.771 -12.588 15.805 1.00 0.00 C ATOM 607 CD PRO A 43 -0.673 -12.924 15.558 1.00 0.00 C ATOM 0 HA PRO A 43 -0.951 -10.607 17.833 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.657 -11.024 16.969 1.00 0.00 H new ATOM 0 HB3 PRO A 43 0.823 -12.240 17.917 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.214 -12.105 14.934 1.00 0.00 H new ATOM 0 HG3 PRO A 43 1.353 -13.489 16.000 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.877 -13.066 14.497 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -0.964 -13.844 16.064 1.00 0.00 H new ATOM 615 N SER A 44 -1.059 -8.540 16.505 1.00 0.00 N ATOM 616 CA SER A 44 -0.922 -7.220 15.902 1.00 0.00 C ATOM 617 C SER A 44 0.212 -6.438 16.557 1.00 0.00 C ATOM 618 O SER A 44 0.445 -6.551 17.760 1.00 0.00 O ATOM 619 CB SER A 44 -2.233 -6.440 16.027 1.00 0.00 C ATOM 620 OG SER A 44 -2.114 -5.147 15.459 1.00 0.00 O ATOM 0 H SER A 44 -1.808 -8.613 17.194 1.00 0.00 H new ATOM 0 HA SER A 44 -0.686 -7.353 14.846 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.034 -6.987 15.529 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.510 -6.355 17.078 1.00 0.00 H new ATOM 0 HG SER A 44 -2.965 -4.670 15.550 1.00 0.00 H new ATOM 626 N SER A 45 0.916 -5.644 15.756 1.00 0.00 N ATOM 627 CA SER A 45 2.029 -4.846 16.256 1.00 0.00 C ATOM 628 C SER A 45 1.936 -3.408 15.753 1.00 0.00 C ATOM 629 O SER A 45 2.327 -3.106 14.626 1.00 0.00 O ATOM 630 CB SER A 45 3.361 -5.463 15.825 1.00 0.00 C ATOM 631 OG SER A 45 4.429 -4.974 16.617 1.00 0.00 O ATOM 0 H SER A 45 0.735 -5.536 14.758 1.00 0.00 H new ATOM 0 HA SER A 45 1.976 -4.836 17.345 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.307 -6.548 15.911 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.548 -5.235 14.776 1.00 0.00 H new ATOM 0 HG SER A 45 5.269 -5.385 16.323 1.00 0.00 H new ATOM 637 N GLY A 46 1.413 -2.525 16.598 1.00 0.00 N ATOM 638 CA GLY A 46 1.277 -1.130 16.222 1.00 0.00 C ATOM 639 C GLY A 46 2.616 -0.451 16.018 1.00 0.00 C ATOM 640 O GLY A 46 3.634 -0.991 16.449 1.00 0.00 O ATOM 0 H GLY A 46 1.081 -2.751 17.536 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.694 -1.060 15.304 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.719 -0.601 16.995 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.509 0.425 3.796 1.00 0.00 ZN