USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 300 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+ -108:sc= 0.0578 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0661 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 48:sc= 0.735 USER MOD Single : A 9 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.546) USER MOD Single : A 11 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-3.9!) USER MOD Single : A 14 LYS NZ :NH3+ -148:sc= 0 (180deg=-1.08) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 20 LYS NZ :NH3+ -114:sc= -1.76! (180deg=-4.49!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.081) USER MOD Single : A 25 SER OG : rot 180:sc= -0.39 USER MOD Single : A 27 HIS : no HD1:sc= -1.92 K(o=-1.9,f=-3!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 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 39 ASN : amide:sc= -1.42 K(o=-1.4,f=-4.6!) 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 5.369 -21.660 10.563 1.00 0.00 N ATOM 2 CA GLY A 1 5.048 -20.480 9.781 1.00 0.00 C ATOM 3 C GLY A 1 3.667 -20.555 9.160 1.00 0.00 C ATOM 4 O GLY A 1 3.071 -21.629 9.084 1.00 0.00 O ATOM 0 H1 GLY A 1 5.354 -21.421 11.575 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.668 -22.404 10.373 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.316 -22.002 10.302 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.109 -19.598 10.418 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.791 -20.356 8.993 1.00 0.00 H new ATOM 8 N SER A 2 3.157 -19.411 8.716 1.00 0.00 N ATOM 9 CA SER A 2 1.835 -19.350 8.103 1.00 0.00 C ATOM 10 C SER A 2 1.944 -19.139 6.596 1.00 0.00 C ATOM 11 O SER A 2 1.235 -19.775 5.816 1.00 0.00 O ATOM 12 CB SER A 2 1.011 -18.223 8.729 1.00 0.00 C ATOM 13 OG SER A 2 1.495 -16.953 8.325 1.00 0.00 O ATOM 0 H SER A 2 3.639 -18.514 8.769 1.00 0.00 H new ATOM 0 HA SER A 2 1.334 -20.301 8.284 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.034 -18.327 8.437 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.048 -18.301 9.816 1.00 0.00 H new ATOM 0 HG SER A 2 0.951 -16.249 8.737 1.00 0.00 H new ATOM 19 N SER A 3 2.838 -18.242 6.193 1.00 0.00 N ATOM 20 CA SER A 3 3.039 -17.944 4.780 1.00 0.00 C ATOM 21 C SER A 3 4.063 -18.892 4.165 1.00 0.00 C ATOM 22 O SER A 3 5.039 -19.274 4.809 1.00 0.00 O ATOM 23 CB SER A 3 3.498 -16.495 4.603 1.00 0.00 C ATOM 24 OG SER A 3 3.452 -16.108 3.241 1.00 0.00 O ATOM 0 H SER A 3 3.435 -17.709 6.825 1.00 0.00 H new ATOM 0 HA SER A 3 2.088 -18.082 4.266 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.863 -15.834 5.194 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.514 -16.383 4.982 1.00 0.00 H new ATOM 0 HG SER A 3 3.748 -15.178 3.155 1.00 0.00 H new ATOM 30 N GLY A 4 3.832 -19.270 2.911 1.00 0.00 N ATOM 31 CA GLY A 4 4.742 -20.171 2.228 1.00 0.00 C ATOM 32 C GLY A 4 4.645 -20.059 0.719 1.00 0.00 C ATOM 33 O GLY A 4 5.373 -19.283 0.100 1.00 0.00 O ATOM 0 H GLY A 4 3.031 -18.968 2.356 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.764 -19.956 2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.526 -21.197 2.528 1.00 0.00 H new ATOM 37 N SER A 5 3.746 -20.837 0.126 1.00 0.00 N ATOM 38 CA SER A 5 3.560 -20.826 -1.320 1.00 0.00 C ATOM 39 C SER A 5 3.168 -19.434 -1.807 1.00 0.00 C ATOM 40 O SER A 5 3.872 -18.825 -2.613 1.00 0.00 O ATOM 41 CB SER A 5 2.490 -21.840 -1.727 1.00 0.00 C ATOM 42 OG SER A 5 2.945 -23.168 -1.528 1.00 0.00 O ATOM 0 H SER A 5 3.135 -21.483 0.625 1.00 0.00 H new ATOM 0 HA SER A 5 4.507 -21.102 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.584 -21.671 -1.145 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.227 -21.695 -2.775 1.00 0.00 H new ATOM 0 HG SER A 5 2.243 -23.798 -1.794 1.00 0.00 H new ATOM 48 N SER A 6 2.040 -18.936 -1.311 1.00 0.00 N ATOM 49 CA SER A 6 1.551 -17.618 -1.697 1.00 0.00 C ATOM 50 C SER A 6 1.269 -16.761 -0.466 1.00 0.00 C ATOM 51 O SER A 6 0.991 -17.280 0.614 1.00 0.00 O ATOM 52 CB SER A 6 0.284 -17.749 -2.543 1.00 0.00 C ATOM 53 OG SER A 6 -0.844 -18.033 -1.733 1.00 0.00 O ATOM 0 H SER A 6 1.447 -19.426 -0.641 1.00 0.00 H new ATOM 0 HA SER A 6 2.325 -17.129 -2.289 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.115 -16.825 -3.096 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.415 -18.542 -3.280 1.00 0.00 H new ATOM 0 HG SER A 6 -1.641 -18.110 -2.298 1.00 0.00 H new ATOM 59 N GLY A 7 1.342 -15.445 -0.640 1.00 0.00 N ATOM 60 CA GLY A 7 1.092 -14.536 0.464 1.00 0.00 C ATOM 61 C GLY A 7 -0.276 -14.740 1.084 1.00 0.00 C ATOM 62 O GLY A 7 -1.048 -15.590 0.639 1.00 0.00 O ATOM 0 H GLY A 7 1.570 -14.992 -1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.858 -14.676 1.227 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.178 -13.508 0.111 1.00 0.00 H new ATOM 66 N THR A 8 -0.579 -13.958 2.116 1.00 0.00 N ATOM 67 CA THR A 8 -1.862 -14.058 2.800 1.00 0.00 C ATOM 68 C THR A 8 -2.581 -12.714 2.819 1.00 0.00 C ATOM 69 O THR A 8 -2.475 -11.955 3.783 1.00 0.00 O ATOM 70 CB THR A 8 -1.690 -14.556 4.247 1.00 0.00 C ATOM 71 OG1 THR A 8 -0.807 -13.685 4.963 1.00 0.00 O ATOM 72 CG2 THR A 8 -1.140 -15.974 4.270 1.00 0.00 C ATOM 0 H THR A 8 0.047 -13.248 2.496 1.00 0.00 H new ATOM 0 HA THR A 8 -2.461 -14.780 2.244 1.00 0.00 H new ATOM 0 HB THR A 8 -2.669 -14.555 4.727 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.070 -12.754 4.809 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.027 -16.304 5.303 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.829 -16.640 3.750 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.170 -15.996 3.774 1.00 0.00 H new ATOM 80 N LYS A 9 -3.314 -12.425 1.749 1.00 0.00 N ATOM 81 CA LYS A 9 -4.053 -11.173 1.643 1.00 0.00 C ATOM 82 C LYS A 9 -5.364 -11.377 0.889 1.00 0.00 C ATOM 83 O LYS A 9 -5.408 -12.087 -0.115 1.00 0.00 O ATOM 84 CB LYS A 9 -3.205 -10.115 0.935 1.00 0.00 C ATOM 85 CG LYS A 9 -2.677 -10.563 -0.417 1.00 0.00 C ATOM 86 CD LYS A 9 -1.325 -11.244 -0.289 1.00 0.00 C ATOM 87 CE LYS A 9 -0.194 -10.229 -0.212 1.00 0.00 C ATOM 88 NZ LYS A 9 1.102 -10.807 -0.664 1.00 0.00 N ATOM 0 H LYS A 9 -3.412 -13.042 0.942 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.284 -10.830 2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.802 -9.213 0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.363 -9.849 1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.389 -11.248 -0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.590 -9.701 -1.079 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.315 -11.870 0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.166 -11.903 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.440 -9.364 -0.828 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.095 -9.873 0.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.748 -10.039 -0.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.526 -11.357 0.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.939 -11.429 -1.481 1.00 0.00 H new ATOM 102 N GLU A 10 -6.428 -10.750 1.381 1.00 0.00 N ATOM 103 CA GLU A 10 -7.739 -10.863 0.752 1.00 0.00 C ATOM 104 C GLU A 10 -8.370 -9.487 0.558 1.00 0.00 C ATOM 105 O GLU A 10 -8.995 -9.218 -0.468 1.00 0.00 O ATOM 106 CB GLU A 10 -8.660 -11.744 1.598 1.00 0.00 C ATOM 107 CG GLU A 10 -10.109 -11.725 1.140 1.00 0.00 C ATOM 108 CD GLU A 10 -10.334 -12.542 -0.117 1.00 0.00 C ATOM 109 OE1 GLU A 10 -9.450 -12.529 -0.999 1.00 0.00 O ATOM 110 OE2 GLU A 10 -11.394 -13.194 -0.220 1.00 0.00 O ATOM 0 H GLU A 10 -6.408 -10.159 2.212 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.606 -11.323 -0.227 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.293 -12.770 1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.611 -11.415 2.636 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.743 -12.111 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.415 -10.695 0.959 1.00 0.00 H new ATOM 117 N HIS A 11 -8.203 -8.621 1.552 1.00 0.00 N ATOM 118 CA HIS A 11 -8.756 -7.272 1.492 1.00 0.00 C ATOM 119 C HIS A 11 -8.505 -6.643 0.125 1.00 0.00 C ATOM 120 O HIS A 11 -7.466 -6.852 -0.501 1.00 0.00 O ATOM 121 CB HIS A 11 -8.145 -6.398 2.588 1.00 0.00 C ATOM 122 CG HIS A 11 -8.370 -6.927 3.971 1.00 0.00 C ATOM 123 ND1 HIS A 11 -8.157 -6.177 5.108 1.00 0.00 N ATOM 124 CD2 HIS A 11 -8.795 -8.140 4.396 1.00 0.00 C ATOM 125 CE1 HIS A 11 -8.438 -6.906 6.173 1.00 0.00 C ATOM 126 NE2 HIS A 11 -8.828 -8.101 5.769 1.00 0.00 N ATOM 0 H HIS A 11 -7.690 -8.829 2.409 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.832 -7.340 1.650 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.073 -6.306 2.413 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.566 -5.395 2.519 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.059 -8.981 3.772 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -8.362 -6.580 7.200 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.108 -8.870 6.377 1.00 0.00 H new ATOM 134 N PRO A 12 -9.480 -5.854 -0.352 1.00 0.00 N ATOM 135 CA PRO A 12 -9.389 -5.179 -1.650 1.00 0.00 C ATOM 136 C PRO A 12 -8.350 -4.062 -1.650 1.00 0.00 C ATOM 137 O PRO A 12 -7.978 -3.548 -2.705 1.00 0.00 O ATOM 138 CB PRO A 12 -10.793 -4.604 -1.850 1.00 0.00 C ATOM 139 CG PRO A 12 -11.336 -4.441 -0.472 1.00 0.00 C ATOM 140 CD PRO A 12 -10.746 -5.561 0.340 1.00 0.00 C ATOM 0 HA PRO A 12 -9.076 -5.859 -2.442 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.759 -3.651 -2.377 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.414 -5.274 -2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.062 -3.471 -0.057 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.425 -4.491 -0.473 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.578 -5.262 1.375 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.403 -6.431 0.362 1.00 0.00 H new ATOM 148 N PHE A 13 -7.886 -3.692 -0.462 1.00 0.00 N ATOM 149 CA PHE A 13 -6.891 -2.635 -0.325 1.00 0.00 C ATOM 150 C PHE A 13 -5.650 -3.147 0.400 1.00 0.00 C ATOM 151 O PHE A 13 -5.735 -3.649 1.521 1.00 0.00 O ATOM 152 CB PHE A 13 -7.482 -1.443 0.431 1.00 0.00 C ATOM 153 CG PHE A 13 -8.739 -0.903 -0.190 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.676 0.000 -1.239 1.00 0.00 C ATOM 155 CD2 PHE A 13 -9.982 -1.299 0.276 1.00 0.00 C ATOM 156 CE1 PHE A 13 -9.831 0.499 -1.811 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.141 -0.804 -0.293 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.065 0.095 -1.338 1.00 0.00 C ATOM 0 H PHE A 13 -8.183 -4.108 0.420 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.599 -2.313 -1.325 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.693 -1.742 1.458 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.738 -0.647 0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.714 0.317 -1.614 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.047 -2.002 1.093 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.769 1.204 -2.627 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.104 -1.120 0.079 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.969 0.482 -1.785 1.00 0.00 H new ATOM 168 N LYS A 14 -4.497 -3.017 -0.247 1.00 0.00 N ATOM 169 CA LYS A 14 -3.237 -3.465 0.334 1.00 0.00 C ATOM 170 C LYS A 14 -2.148 -2.414 0.146 1.00 0.00 C ATOM 171 O LYS A 14 -1.765 -2.096 -0.980 1.00 0.00 O ATOM 172 CB LYS A 14 -2.801 -4.787 -0.301 1.00 0.00 C ATOM 173 CG LYS A 14 -1.366 -5.170 0.017 1.00 0.00 C ATOM 174 CD LYS A 14 -0.398 -4.613 -1.014 1.00 0.00 C ATOM 175 CE LYS A 14 0.891 -5.419 -1.061 1.00 0.00 C ATOM 176 NZ LYS A 14 1.971 -4.696 -1.787 1.00 0.00 N ATOM 0 H LYS A 14 -4.409 -2.604 -1.176 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.391 -3.616 1.402 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.465 -5.581 0.041 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.919 -4.717 -1.382 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.100 -4.797 1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.277 -6.256 0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.868 -4.620 -1.997 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.170 -3.574 -0.777 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.220 -5.638 -0.045 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.703 -6.376 -1.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.587 -5.383 -2.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.549 -4.058 -2.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.533 -4.141 -1.110 1.00 0.00 H new ATOM 190 N CYS A 15 -1.650 -1.879 1.256 1.00 0.00 N ATOM 191 CA CYS A 15 -0.603 -0.865 1.215 1.00 0.00 C ATOM 192 C CYS A 15 0.616 -1.373 0.450 1.00 0.00 C ATOM 193 O CYS A 15 1.094 -2.481 0.690 1.00 0.00 O ATOM 194 CB CYS A 15 -0.198 -0.462 2.634 1.00 0.00 C ATOM 195 SG CYS A 15 1.101 0.813 2.702 1.00 0.00 S ATOM 0 H CYS A 15 -1.955 -2.131 2.196 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.998 0.009 0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.079 -0.097 3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.149 -1.347 3.167 1.00 0.00 H new ATOM 200 N ASN A 16 1.114 -0.554 -0.471 1.00 0.00 N ATOM 201 CA ASN A 16 2.277 -0.920 -1.271 1.00 0.00 C ATOM 202 C ASN A 16 3.559 -0.381 -0.644 1.00 0.00 C ATOM 203 O ASN A 16 4.660 -0.797 -1.005 1.00 0.00 O ATOM 204 CB ASN A 16 2.129 -0.386 -2.697 1.00 0.00 C ATOM 205 CG ASN A 16 1.113 -1.170 -3.505 1.00 0.00 C ATOM 206 OD1 ASN A 16 1.438 -2.194 -4.106 1.00 0.00 O ATOM 207 ND2 ASN A 16 -0.125 -0.689 -3.524 1.00 0.00 N ATOM 0 H ASN A 16 0.730 0.367 -0.682 1.00 0.00 H new ATOM 0 HA ASN A 16 2.338 -2.008 -1.302 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.830 0.662 -2.661 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.096 -0.424 -3.199 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.852 -1.172 -4.052 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.349 0.164 -3.011 1.00 0.00 H new ATOM 214 N GLU A 17 3.408 0.546 0.297 1.00 0.00 N ATOM 215 CA GLU A 17 4.554 1.141 0.973 1.00 0.00 C ATOM 216 C GLU A 17 5.196 0.146 1.935 1.00 0.00 C ATOM 217 O GLU A 17 6.408 0.165 2.150 1.00 0.00 O ATOM 218 CB GLU A 17 4.129 2.400 1.732 1.00 0.00 C ATOM 219 CG GLU A 17 3.395 3.412 0.869 1.00 0.00 C ATOM 220 CD GLU A 17 3.572 4.836 1.361 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.715 5.337 1.325 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.569 5.448 1.782 1.00 0.00 O ATOM 0 H GLU A 17 2.504 0.901 0.608 1.00 0.00 H new ATOM 0 HA GLU A 17 5.289 1.413 0.216 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.488 2.113 2.565 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.014 2.873 2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.756 3.339 -0.157 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.333 3.167 0.852 1.00 0.00 H new ATOM 229 N CYS A 18 4.373 -0.723 2.513 1.00 0.00 N ATOM 230 CA CYS A 18 4.857 -1.726 3.454 1.00 0.00 C ATOM 231 C CYS A 18 4.250 -3.093 3.152 1.00 0.00 C ATOM 232 O CYS A 18 4.943 -4.109 3.164 1.00 0.00 O ATOM 233 CB CYS A 18 4.524 -1.313 4.889 1.00 0.00 C ATOM 234 SG CYS A 18 2.742 -1.117 5.211 1.00 0.00 S ATOM 0 H CYS A 18 3.367 -0.753 2.346 1.00 0.00 H new ATOM 0 HA CYS A 18 5.939 -1.797 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.926 -2.060 5.573 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.028 -0.373 5.111 1.00 0.00 H new ATOM 239 N GLY A 19 2.948 -3.109 2.882 1.00 0.00 N ATOM 240 CA GLY A 19 2.268 -4.356 2.581 1.00 0.00 C ATOM 241 C GLY A 19 1.023 -4.555 3.423 1.00 0.00 C ATOM 242 O GLY A 19 0.434 -5.636 3.427 1.00 0.00 O ATOM 0 H GLY A 19 2.352 -2.281 2.866 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.996 -4.372 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.952 -5.188 2.747 1.00 0.00 H new ATOM 246 N LYS A 20 0.622 -3.511 4.139 1.00 0.00 N ATOM 247 CA LYS A 20 -0.561 -3.575 4.990 1.00 0.00 C ATOM 248 C LYS A 20 -1.799 -3.934 4.175 1.00 0.00 C ATOM 249 O LYS A 20 -1.763 -3.945 2.944 1.00 0.00 O ATOM 250 CB LYS A 20 -0.776 -2.237 5.701 1.00 0.00 C ATOM 251 CG LYS A 20 0.168 -2.010 6.870 1.00 0.00 C ATOM 252 CD LYS A 20 -0.426 -2.518 8.173 1.00 0.00 C ATOM 253 CE LYS A 20 -0.052 -3.971 8.427 1.00 0.00 C ATOM 254 NZ LYS A 20 -1.057 -4.910 7.856 1.00 0.00 N ATOM 0 H LYS A 20 1.099 -2.609 4.147 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.400 -4.354 5.735 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.650 -1.428 4.981 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.804 -2.187 6.060 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.114 -2.516 6.679 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.388 -0.946 6.960 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.074 -1.901 9.000 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.511 -2.421 8.142 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.926 -4.176 7.991 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.036 -4.141 9.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.533 -5.420 8.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.761 -4.374 7.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.580 -5.592 7.232 1.00 0.00 H new ATOM 268 N THR A 21 -2.895 -4.226 4.868 1.00 0.00 N ATOM 269 CA THR A 21 -4.144 -4.585 4.208 1.00 0.00 C ATOM 270 C THR A 21 -5.346 -4.070 4.991 1.00 0.00 C ATOM 271 O THR A 21 -5.395 -4.178 6.216 1.00 0.00 O ATOM 272 CB THR A 21 -4.271 -6.111 4.038 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.111 -6.760 5.305 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.231 -6.635 3.059 1.00 0.00 C ATOM 0 H THR A 21 -2.943 -4.221 5.887 1.00 0.00 H new ATOM 0 HA THR A 21 -4.128 -4.118 3.223 1.00 0.00 H new ATOM 0 HB THR A 21 -5.263 -6.329 3.641 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.195 -7.729 5.189 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.340 -7.715 2.955 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.374 -6.161 2.088 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.233 -6.406 3.431 1.00 0.00 H new ATOM 282 N PHE A 22 -6.317 -3.511 4.276 1.00 0.00 N ATOM 283 CA PHE A 22 -7.520 -2.979 4.904 1.00 0.00 C ATOM 284 C PHE A 22 -8.750 -3.256 4.044 1.00 0.00 C ATOM 285 O PHE A 22 -8.703 -3.144 2.819 1.00 0.00 O ATOM 286 CB PHE A 22 -7.376 -1.474 5.138 1.00 0.00 C ATOM 287 CG PHE A 22 -6.042 -1.080 5.705 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.893 -1.177 4.938 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.938 -0.613 7.005 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.664 -0.817 5.458 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.712 -0.250 7.530 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.574 -0.351 6.755 1.00 0.00 C ATOM 0 H PHE A 22 -6.294 -3.415 3.261 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.650 -3.478 5.864 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.529 -0.951 4.194 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.162 -1.143 5.817 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.958 -1.538 3.922 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.825 -0.532 7.615 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.775 -0.900 4.851 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.644 0.112 8.545 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.615 -0.066 7.162 1.00 0.00 H new ATOM 302 N SER A 23 -9.850 -3.619 4.695 1.00 0.00 N ATOM 303 CA SER A 23 -11.092 -3.917 3.992 1.00 0.00 C ATOM 304 C SER A 23 -11.563 -2.710 3.186 1.00 0.00 C ATOM 305 O SER A 23 -11.877 -2.824 2.001 1.00 0.00 O ATOM 306 CB SER A 23 -12.178 -4.337 4.984 1.00 0.00 C ATOM 307 OG SER A 23 -13.179 -5.112 4.348 1.00 0.00 O ATOM 0 H SER A 23 -9.906 -3.714 5.709 1.00 0.00 H new ATOM 0 HA SER A 23 -10.902 -4.740 3.304 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.731 -4.911 5.796 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.629 -3.451 5.431 1.00 0.00 H new ATOM 0 HG SER A 23 -13.860 -5.369 5.004 1.00 0.00 H new ATOM 313 N HIS A 24 -11.610 -1.552 3.839 1.00 0.00 N ATOM 314 CA HIS A 24 -12.042 -0.323 3.184 1.00 0.00 C ATOM 315 C HIS A 24 -10.846 0.565 2.853 1.00 0.00 C ATOM 316 O HIS A 24 -9.795 0.470 3.487 1.00 0.00 O ATOM 317 CB HIS A 24 -13.024 0.437 4.077 1.00 0.00 C ATOM 318 CG HIS A 24 -14.452 0.040 3.869 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.410 0.129 4.857 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.085 -0.449 2.777 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.570 -0.290 4.382 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.400 -0.646 3.122 1.00 0.00 N ATOM 0 H HIS A 24 -11.354 -1.440 4.820 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.541 -0.592 2.253 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.757 0.270 5.121 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.921 1.506 3.889 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.639 -0.647 1.814 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.499 -0.334 4.931 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.127 -1.008 2.505 1.00 0.00 H new ATOM 330 N SER A 25 -11.013 1.427 1.855 1.00 0.00 N ATOM 331 CA SER A 25 -9.946 2.328 1.436 1.00 0.00 C ATOM 332 C SER A 25 -9.648 3.358 2.521 1.00 0.00 C ATOM 333 O SER A 25 -8.499 3.535 2.925 1.00 0.00 O ATOM 334 CB SER A 25 -10.330 3.038 0.136 1.00 0.00 C ATOM 335 OG SER A 25 -11.349 3.997 0.360 1.00 0.00 O ATOM 0 H SER A 25 -11.877 1.520 1.322 1.00 0.00 H new ATOM 0 HA SER A 25 -9.048 1.734 1.266 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.453 3.527 -0.288 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.671 2.305 -0.595 1.00 0.00 H new ATOM 0 HG SER A 25 -11.575 4.438 -0.486 1.00 0.00 H new ATOM 341 N ALA A 26 -10.691 4.035 2.989 1.00 0.00 N ATOM 342 CA ALA A 26 -10.542 5.046 4.029 1.00 0.00 C ATOM 343 C ALA A 26 -9.468 4.645 5.034 1.00 0.00 C ATOM 344 O ALA A 26 -8.697 5.484 5.501 1.00 0.00 O ATOM 345 CB ALA A 26 -11.870 5.275 4.736 1.00 0.00 C ATOM 0 H ALA A 26 -11.649 3.902 2.665 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.230 5.977 3.555 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.744 6.032 5.510 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.613 5.614 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.205 4.343 5.191 1.00 0.00 H new ATOM 351 N HIS A 27 -9.422 3.358 5.363 1.00 0.00 N ATOM 352 CA HIS A 27 -8.441 2.847 6.314 1.00 0.00 C ATOM 353 C HIS A 27 -7.030 2.942 5.742 1.00 0.00 C ATOM 354 O HIS A 27 -6.106 3.402 6.414 1.00 0.00 O ATOM 355 CB HIS A 27 -8.760 1.396 6.677 1.00 0.00 C ATOM 356 CG HIS A 27 -10.126 1.212 7.261 1.00 0.00 C ATOM 357 ND1 HIS A 27 -11.020 0.267 6.802 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.751 1.857 8.275 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.135 0.340 7.507 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.997 1.296 8.407 1.00 0.00 N ATOM 0 H HIS A 27 -10.052 2.650 4.985 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.491 3.459 7.215 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.669 0.778 5.784 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.018 1.037 7.390 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.345 2.662 8.869 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.011 -0.277 7.370 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.702 1.573 9.090 1.00 0.00 H new ATOM 368 N LEU A 28 -6.870 2.504 4.498 1.00 0.00 N ATOM 369 CA LEU A 28 -5.571 2.539 3.835 1.00 0.00 C ATOM 370 C LEU A 28 -5.075 3.973 3.685 1.00 0.00 C ATOM 371 O LEU A 28 -4.052 4.350 4.256 1.00 0.00 O ATOM 372 CB LEU A 28 -5.658 1.871 2.462 1.00 0.00 C ATOM 373 CG LEU A 28 -4.455 2.071 1.540 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.201 1.476 2.162 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.720 1.452 0.175 1.00 0.00 C ATOM 0 H LEU A 28 -7.624 2.120 3.928 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.860 1.991 4.454 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.803 0.801 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.546 2.246 1.954 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.298 3.141 1.407 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.355 1.628 1.492 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.001 1.965 3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.347 0.408 2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.853 1.604 -0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.904 0.384 0.289 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.593 1.924 -0.275 1.00 0.00 H new ATOM 387 N SER A 29 -5.807 4.770 2.913 1.00 0.00 N ATOM 388 CA SER A 29 -5.441 6.163 2.686 1.00 0.00 C ATOM 389 C SER A 29 -4.954 6.813 3.977 1.00 0.00 C ATOM 390 O SER A 29 -3.993 7.583 3.974 1.00 0.00 O ATOM 391 CB SER A 29 -6.634 6.941 2.128 1.00 0.00 C ATOM 392 OG SER A 29 -6.255 8.254 1.752 1.00 0.00 O ATOM 0 H SER A 29 -6.658 4.474 2.434 1.00 0.00 H new ATOM 0 HA SER A 29 -4.629 6.187 1.959 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.043 6.416 1.265 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.424 6.988 2.877 1.00 0.00 H new ATOM 0 HG SER A 29 -7.034 8.730 1.397 1.00 0.00 H new ATOM 398 N LYS A 30 -5.624 6.498 5.081 1.00 0.00 N ATOM 399 CA LYS A 30 -5.260 7.050 6.381 1.00 0.00 C ATOM 400 C LYS A 30 -3.909 6.512 6.841 1.00 0.00 C ATOM 401 O LYS A 30 -3.040 7.273 7.267 1.00 0.00 O ATOM 402 CB LYS A 30 -6.335 6.715 7.418 1.00 0.00 C ATOM 403 CG LYS A 30 -6.379 7.689 8.583 1.00 0.00 C ATOM 404 CD LYS A 30 -7.719 7.642 9.298 1.00 0.00 C ATOM 405 CE LYS A 30 -8.020 8.955 10.005 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.473 9.111 10.291 1.00 0.00 N ATOM 0 H LYS A 30 -6.422 5.863 5.101 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.185 8.133 6.281 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.309 6.702 6.929 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.158 5.710 7.802 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.581 7.452 9.287 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.194 8.700 8.220 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.509 7.425 8.579 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.717 6.829 10.024 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.459 9.002 10.938 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.680 9.786 9.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.637 10.018 10.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.006 9.092 9.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.792 8.332 10.902 1.00 0.00 H new ATOM 420 N HIS A 31 -3.739 5.197 6.752 1.00 0.00 N ATOM 421 CA HIS A 31 -2.492 4.558 7.158 1.00 0.00 C ATOM 422 C HIS A 31 -1.348 4.962 6.232 1.00 0.00 C ATOM 423 O HIS A 31 -0.178 4.742 6.544 1.00 0.00 O ATOM 424 CB HIS A 31 -2.650 3.038 7.158 1.00 0.00 C ATOM 425 CG HIS A 31 -1.357 2.301 6.987 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.549 1.942 8.045 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.734 1.854 5.871 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.516 1.308 7.588 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.428 1.241 6.271 1.00 0.00 N ATOM 0 H HIS A 31 -4.449 4.553 6.403 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.254 4.891 8.168 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.113 2.729 8.095 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.331 2.752 6.356 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.743 2.136 9.027 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.085 1.960 4.855 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.322 0.912 8.188 1.00 0.00 H new ATOM 437 N GLN A 32 -1.695 5.553 5.093 1.00 0.00 N ATOM 438 CA GLN A 32 -0.697 5.986 4.122 1.00 0.00 C ATOM 439 C GLN A 32 -0.056 7.302 4.551 1.00 0.00 C ATOM 440 O GLN A 32 1.125 7.541 4.295 1.00 0.00 O ATOM 441 CB GLN A 32 -1.333 6.141 2.740 1.00 0.00 C ATOM 442 CG GLN A 32 -1.686 4.817 2.080 1.00 0.00 C ATOM 443 CD GLN A 32 -1.618 4.883 0.567 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.287 5.704 -0.061 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.806 4.017 -0.027 1.00 0.00 N ATOM 0 H GLN A 32 -2.659 5.743 4.820 1.00 0.00 H new ATOM 0 HA GLN A 32 0.080 5.223 4.072 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.236 6.744 2.831 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.647 6.688 2.093 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.005 4.044 2.437 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.691 4.521 2.382 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.270 3.354 0.533 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.718 4.015 -1.043 1.00 0.00 H new ATOM 454 N LEU A 33 -0.841 8.152 5.203 1.00 0.00 N ATOM 455 CA LEU A 33 -0.350 9.445 5.667 1.00 0.00 C ATOM 456 C LEU A 33 0.800 9.269 6.653 1.00 0.00 C ATOM 457 O LEU A 33 1.580 10.193 6.884 1.00 0.00 O ATOM 458 CB LEU A 33 -1.483 10.237 6.323 1.00 0.00 C ATOM 459 CG LEU A 33 -2.674 10.573 5.426 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.854 11.048 6.261 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.287 11.627 4.399 1.00 0.00 C ATOM 0 H LEU A 33 -1.820 7.969 5.422 1.00 0.00 H new ATOM 0 HA LEU A 33 0.019 9.998 4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.847 9.670 7.179 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.071 11.169 6.710 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.971 9.669 4.895 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.693 11.283 5.605 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.147 10.262 6.957 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.569 11.940 6.819 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.147 11.854 3.769 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.963 12.533 4.912 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.473 11.250 3.780 1.00 0.00 H new ATOM 473 N ILE A 34 0.901 8.076 7.229 1.00 0.00 N ATOM 474 CA ILE A 34 1.958 7.778 8.187 1.00 0.00 C ATOM 475 C ILE A 34 3.301 7.599 7.487 1.00 0.00 C ATOM 476 O ILE A 34 4.347 7.960 8.025 1.00 0.00 O ATOM 477 CB ILE A 34 1.642 6.507 8.998 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.106 5.262 8.239 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.152 6.427 9.297 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.508 3.976 8.765 1.00 0.00 C ATOM 0 H ILE A 34 0.264 7.300 7.049 1.00 0.00 H new ATOM 0 HA ILE A 34 2.015 8.628 8.867 1.00 0.00 H new ATOM 0 HB ILE A 34 2.181 6.554 9.944 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.846 5.370 7.186 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.193 5.197 8.294 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.056 5.524 9.871 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.151 7.301 9.874 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.406 6.399 8.361 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.881 3.135 8.180 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.790 3.844 9.810 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.422 4.020 8.685 1.00 0.00 H new ATOM 492 N HIS A 35 3.263 7.039 6.281 1.00 0.00 N ATOM 493 CA HIS A 35 4.477 6.814 5.504 1.00 0.00 C ATOM 494 C HIS A 35 5.077 8.138 5.039 1.00 0.00 C ATOM 495 O HIS A 35 6.292 8.259 4.886 1.00 0.00 O ATOM 496 CB HIS A 35 4.177 5.924 4.298 1.00 0.00 C ATOM 497 CG HIS A 35 4.062 4.471 4.639 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.105 3.735 5.160 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.017 3.617 4.534 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.708 2.491 5.358 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.444 2.393 4.987 1.00 0.00 N ATOM 0 H HIS A 35 2.405 6.733 5.821 1.00 0.00 H new ATOM 0 HA HIS A 35 5.202 6.312 6.145 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.247 6.255 3.835 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.965 6.053 3.557 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.038 4.095 5.361 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.031 3.854 4.163 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.314 1.690 5.756 1.00 0.00 H new ATOM 509 N ALA A 36 4.217 9.126 4.815 1.00 0.00 N ATOM 510 CA ALA A 36 4.663 10.440 4.369 1.00 0.00 C ATOM 511 C ALA A 36 4.801 11.401 5.544 1.00 0.00 C ATOM 512 O ALA A 36 4.638 11.012 6.700 1.00 0.00 O ATOM 513 CB ALA A 36 3.697 11.002 3.336 1.00 0.00 C ATOM 0 H ALA A 36 3.208 9.041 4.935 1.00 0.00 H new ATOM 0 HA ALA A 36 5.645 10.327 3.909 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.042 11.984 3.011 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.651 10.331 2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.705 11.094 3.778 1.00 0.00 H new ATOM 519 N GLY A 37 5.104 12.660 5.241 1.00 0.00 N ATOM 520 CA GLY A 37 5.260 13.657 6.284 1.00 0.00 C ATOM 521 C GLY A 37 6.303 13.264 7.311 1.00 0.00 C ATOM 522 O GLY A 37 6.035 13.273 8.512 1.00 0.00 O ATOM 0 H GLY A 37 5.244 13.007 4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.539 14.609 5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.303 13.809 6.783 1.00 0.00 H new ATOM 526 N GLU A 38 7.496 12.917 6.838 1.00 0.00 N ATOM 527 CA GLU A 38 8.582 12.516 7.724 1.00 0.00 C ATOM 528 C GLU A 38 9.585 13.651 7.903 1.00 0.00 C ATOM 529 O GLU A 38 9.870 14.071 9.024 1.00 0.00 O ATOM 530 CB GLU A 38 9.290 11.277 7.172 1.00 0.00 C ATOM 531 CG GLU A 38 8.364 10.092 6.956 1.00 0.00 C ATOM 532 CD GLU A 38 9.116 8.813 6.645 1.00 0.00 C ATOM 533 OE1 GLU A 38 10.255 8.901 6.140 1.00 0.00 O ATOM 534 OE2 GLU A 38 8.565 7.723 6.907 1.00 0.00 O ATOM 0 H GLU A 38 7.735 12.906 5.846 1.00 0.00 H new ATOM 0 HA GLU A 38 8.153 12.277 8.697 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.766 11.533 6.225 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.084 10.986 7.860 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.756 9.944 7.848 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.680 10.315 6.137 1.00 0.00 H new ATOM 541 N ASN A 39 10.117 14.144 6.790 1.00 0.00 N ATOM 542 CA ASN A 39 11.090 15.230 6.823 1.00 0.00 C ATOM 543 C ASN A 39 11.226 15.881 5.449 1.00 0.00 C ATOM 544 O ASN A 39 10.981 15.261 4.414 1.00 0.00 O ATOM 545 CB ASN A 39 12.451 14.710 7.290 1.00 0.00 C ATOM 546 CG ASN A 39 12.606 14.770 8.798 1.00 0.00 C ATOM 547 OD1 ASN A 39 11.886 15.501 9.479 1.00 0.00 O ATOM 548 ND2 ASN A 39 13.548 13.998 9.327 1.00 0.00 N ATOM 0 H ASN A 39 9.891 13.809 5.854 1.00 0.00 H new ATOM 0 HA ASN A 39 10.734 15.981 7.528 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.578 13.681 6.955 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.241 15.297 6.822 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.698 13.995 10.336 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.122 13.408 8.724 1.00 0.00 H new ATOM 555 N PRO A 40 11.627 17.161 5.438 1.00 0.00 N ATOM 556 CA PRO A 40 11.806 17.923 4.199 1.00 0.00 C ATOM 557 C PRO A 40 13.004 17.439 3.388 1.00 0.00 C ATOM 558 O PRO A 40 14.021 17.032 3.949 1.00 0.00 O ATOM 559 CB PRO A 40 12.038 19.353 4.693 1.00 0.00 C ATOM 560 CG PRO A 40 12.586 19.195 6.069 1.00 0.00 C ATOM 561 CD PRO A 40 11.936 17.962 6.634 1.00 0.00 C ATOM 0 HA PRO A 40 10.951 17.821 3.531 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.736 19.886 4.048 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.110 19.925 4.700 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.671 19.089 6.047 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.363 20.069 6.681 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.604 17.431 7.312 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.036 18.205 7.199 1.00 0.00 H new ATOM 569 N SER A 41 12.875 17.485 2.066 1.00 0.00 N ATOM 570 CA SER A 41 13.946 17.048 1.178 1.00 0.00 C ATOM 571 C SER A 41 14.367 18.174 0.239 1.00 0.00 C ATOM 572 O SER A 41 13.580 19.068 -0.068 1.00 0.00 O ATOM 573 CB SER A 41 13.499 15.831 0.366 1.00 0.00 C ATOM 574 OG SER A 41 13.671 14.633 1.104 1.00 0.00 O ATOM 0 H SER A 41 12.040 17.820 1.586 1.00 0.00 H new ATOM 0 HA SER A 41 14.803 16.771 1.792 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.451 15.942 0.086 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.072 15.777 -0.559 1.00 0.00 H new ATOM 0 HG SER A 41 13.376 13.871 0.563 1.00 0.00 H new ATOM 580 N GLY A 42 15.616 18.122 -0.215 1.00 0.00 N ATOM 581 CA GLY A 42 16.121 19.142 -1.114 1.00 0.00 C ATOM 582 C GLY A 42 16.166 18.674 -2.555 1.00 0.00 C ATOM 583 O GLY A 42 16.400 17.500 -2.842 1.00 0.00 O ATOM 0 H GLY A 42 16.286 17.391 0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.491 20.029 -1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.122 19.436 -0.799 1.00 0.00 H new ATOM 587 N PRO A 43 15.935 19.607 -3.492 1.00 0.00 N ATOM 588 CA PRO A 43 15.943 19.306 -4.927 1.00 0.00 C ATOM 589 C PRO A 43 17.343 18.992 -5.445 1.00 0.00 C ATOM 590 O PRO A 43 18.329 19.564 -4.982 1.00 0.00 O ATOM 591 CB PRO A 43 15.415 20.595 -5.562 1.00 0.00 C ATOM 592 CG PRO A 43 15.746 21.665 -4.579 1.00 0.00 C ATOM 593 CD PRO A 43 15.649 21.026 -3.222 1.00 0.00 C ATOM 0 HA PRO A 43 15.348 18.424 -5.162 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.887 20.783 -6.526 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.341 20.538 -5.739 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.747 22.059 -4.754 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.054 22.503 -4.666 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.368 21.455 -2.524 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.660 21.160 -2.784 1.00 0.00 H new ATOM 601 N SER A 44 17.421 18.080 -6.408 1.00 0.00 N ATOM 602 CA SER A 44 18.700 17.687 -6.987 1.00 0.00 C ATOM 603 C SER A 44 19.401 18.885 -7.619 1.00 0.00 C ATOM 604 O SER A 44 18.779 19.914 -7.884 1.00 0.00 O ATOM 605 CB SER A 44 18.495 16.591 -8.035 1.00 0.00 C ATOM 606 OG SER A 44 17.552 16.991 -9.014 1.00 0.00 O ATOM 0 H SER A 44 16.613 17.599 -6.804 1.00 0.00 H new ATOM 0 HA SER A 44 19.330 17.300 -6.186 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.446 16.360 -8.515 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.153 15.678 -7.548 1.00 0.00 H new ATOM 0 HG SER A 44 17.440 16.274 -9.673 1.00 0.00 H new ATOM 612 N SER A 45 20.701 18.744 -7.858 1.00 0.00 N ATOM 613 CA SER A 45 21.489 19.815 -8.455 1.00 0.00 C ATOM 614 C SER A 45 20.698 20.527 -9.548 1.00 0.00 C ATOM 615 O SER A 45 20.514 19.997 -10.643 1.00 0.00 O ATOM 616 CB SER A 45 22.792 19.258 -9.034 1.00 0.00 C ATOM 617 OG SER A 45 23.781 20.268 -9.129 1.00 0.00 O ATOM 0 H SER A 45 21.231 17.898 -7.647 1.00 0.00 H new ATOM 0 HA SER A 45 21.726 20.536 -7.673 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.156 18.447 -8.404 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.604 18.835 -10.021 1.00 0.00 H new ATOM 0 HG SER A 45 24.604 19.886 -9.500 1.00 0.00 H new ATOM 623 N GLY A 46 20.232 21.734 -9.242 1.00 0.00 N ATOM 624 CA GLY A 46 19.465 22.501 -10.208 1.00 0.00 C ATOM 625 C GLY A 46 18.302 23.235 -9.572 1.00 0.00 C ATOM 626 O GLY A 46 18.077 24.399 -9.902 1.00 0.00 O ATOM 0 H GLY A 46 20.372 22.195 -8.343 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.120 23.221 -10.699 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.089 21.832 -10.982 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.903 1.006 4.862 1.00 0.00 ZN