USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 273 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 Single : A 4 THR OG1 : rot 17:sc= 0.716 USER MOD Single : A 6 SER OG : rot 60:sc= 1.09 USER MOD Single : A 8 THR OG1 : rot 16:sc= 0.831 USER MOD Single : A 9 ASN : amide:sc= -0.0117 K(o=-0.012,f=-1.4) USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= -0.232 (180deg=-1.56) USER MOD Single : A 12 GLN : amide:sc= -1.77 K(o=-1.8,f=-2.8!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= -0.913 K(o=-0.91,f=-2.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 153:sc= -0.0612 (180deg=-0.643) USER MOD Single : A 21 THR OG1 : rot -6:sc= 0.179! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 5.288 -2.722 -6.242 1.00 0.00 N ATOM 2 CA THR A 4 4.453 -1.489 -6.313 1.00 0.00 C ATOM 3 C THR A 4 5.355 -0.256 -6.227 1.00 0.00 C ATOM 4 O THR A 4 6.500 -0.283 -6.633 1.00 0.00 O ATOM 5 CB THR A 4 3.462 -1.479 -5.148 1.00 0.00 C ATOM 6 OG1 THR A 4 3.126 -2.815 -4.804 1.00 0.00 O ATOM 7 CG2 THR A 4 2.196 -0.721 -5.557 1.00 0.00 C ATOM 0 HA THR A 4 3.906 -1.473 -7.256 1.00 0.00 H new ATOM 0 HB THR A 4 3.916 -0.985 -4.289 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.788 -3.428 -5.187 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.491 -0.715 -4.726 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.455 0.304 -5.821 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.739 -1.212 -6.416 1.00 0.00 H new ATOM 17 N ILE A 5 4.848 0.825 -5.700 1.00 0.00 N ATOM 18 CA ILE A 5 5.665 2.054 -5.586 1.00 0.00 C ATOM 19 C ILE A 5 6.762 1.839 -4.543 1.00 0.00 C ATOM 20 O ILE A 5 6.922 0.760 -4.008 1.00 0.00 O ATOM 21 CB ILE A 5 4.758 3.197 -5.141 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.830 2.714 -4.024 1.00 0.00 C ATOM 23 CG2 ILE A 5 3.919 3.684 -6.324 1.00 0.00 C ATOM 24 CD1 ILE A 5 3.322 3.915 -3.226 1.00 0.00 C ATOM 0 H ILE A 5 3.896 0.904 -5.343 1.00 0.00 H new ATOM 0 HA ILE A 5 6.124 2.291 -6.546 1.00 0.00 H new ATOM 0 HB ILE A 5 5.374 4.018 -4.773 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.990 2.164 -4.448 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.362 2.026 -3.367 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.273 4.500 -6.000 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.578 4.036 -7.117 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.307 2.863 -6.698 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.661 3.570 -2.431 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.168 4.446 -2.790 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.774 4.586 -3.888 1.00 0.00 H new ATOM 36 N SER A 6 7.514 2.861 -4.244 1.00 0.00 N ATOM 37 CA SER A 6 8.592 2.719 -3.227 1.00 0.00 C ATOM 38 C SER A 6 8.060 3.192 -1.876 1.00 0.00 C ATOM 39 O SER A 6 8.058 4.370 -1.577 1.00 0.00 O ATOM 40 CB SER A 6 9.793 3.575 -3.632 1.00 0.00 C ATOM 41 OG SER A 6 9.452 4.949 -3.504 1.00 0.00 O ATOM 0 H SER A 6 7.429 3.788 -4.660 1.00 0.00 H new ATOM 0 HA SER A 6 8.902 1.676 -3.159 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.651 3.341 -3.002 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.082 3.354 -4.659 1.00 0.00 H new ATOM 0 HG SER A 6 9.212 5.141 -2.574 1.00 0.00 H new ATOM 47 N CYS A 7 7.593 2.287 -1.061 1.00 0.00 N ATOM 48 CA CYS A 7 7.048 2.696 0.262 1.00 0.00 C ATOM 49 C CYS A 7 7.831 2.026 1.389 1.00 0.00 C ATOM 50 O CYS A 7 8.469 1.009 1.203 1.00 0.00 O ATOM 51 CB CYS A 7 5.578 2.277 0.361 1.00 0.00 C ATOM 52 SG CYS A 7 5.459 0.470 0.413 1.00 0.00 S ATOM 0 H CYS A 7 7.565 1.286 -1.254 1.00 0.00 H new ATOM 0 HA CYS A 7 7.137 3.778 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.127 2.706 1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.022 2.663 -0.493 1.00 0.00 H new ATOM 57 N THR A 8 7.762 2.587 2.563 1.00 0.00 N ATOM 58 CA THR A 8 8.469 1.995 3.729 1.00 0.00 C ATOM 59 C THR A 8 7.547 2.091 4.947 1.00 0.00 C ATOM 60 O THR A 8 7.967 1.936 6.076 1.00 0.00 O ATOM 61 CB THR A 8 9.764 2.766 3.996 1.00 0.00 C ATOM 62 OG1 THR A 8 10.101 2.661 5.373 1.00 0.00 O ATOM 63 CG2 THR A 8 9.574 4.237 3.626 1.00 0.00 C ATOM 0 H THR A 8 7.240 3.440 2.765 1.00 0.00 H new ATOM 0 HA THR A 8 8.719 0.953 3.528 1.00 0.00 H new ATOM 0 HB THR A 8 10.567 2.345 3.391 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.595 1.926 5.778 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.498 4.783 3.817 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.318 4.316 2.569 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.770 4.662 4.227 1.00 0.00 H new ATOM 71 N ASN A 9 6.286 2.349 4.715 1.00 0.00 N ATOM 72 CA ASN A 9 5.315 2.462 5.839 1.00 0.00 C ATOM 73 C ASN A 9 3.901 2.207 5.308 1.00 0.00 C ATOM 74 O ASN A 9 3.620 2.414 4.144 1.00 0.00 O ATOM 75 CB ASN A 9 5.391 3.869 6.437 1.00 0.00 C ATOM 76 CG ASN A 9 4.737 3.873 7.820 1.00 0.00 C ATOM 77 OD1 ASN A 9 3.689 4.460 8.007 1.00 0.00 O ATOM 78 ND2 ASN A 9 5.315 3.241 8.803 1.00 0.00 N ATOM 0 H ASN A 9 5.886 2.487 3.787 1.00 0.00 H new ATOM 0 HA ASN A 9 5.555 1.729 6.609 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.431 4.187 6.514 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.888 4.581 5.783 1.00 0.00 H new ATOM 0 HD21 ASN A 9 4.888 3.239 9.729 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.194 2.749 8.646 1.00 0.00 H new ATOM 85 N GLU A 10 3.012 1.755 6.147 1.00 0.00 N ATOM 86 CA GLU A 10 1.619 1.481 5.689 1.00 0.00 C ATOM 87 C GLU A 10 0.970 2.776 5.191 1.00 0.00 C ATOM 88 O GLU A 10 0.006 2.751 4.451 1.00 0.00 O ATOM 89 CB GLU A 10 0.805 0.921 6.856 1.00 0.00 C ATOM 90 CG GLU A 10 0.841 1.911 8.022 1.00 0.00 C ATOM 91 CD GLU A 10 1.725 1.353 9.139 1.00 0.00 C ATOM 92 OE1 GLU A 10 2.448 0.407 8.879 1.00 0.00 O ATOM 93 OE2 GLU A 10 1.665 1.885 10.236 1.00 0.00 O ATOM 0 H GLU A 10 3.189 1.563 7.133 1.00 0.00 H new ATOM 0 HA GLU A 10 1.643 0.757 4.875 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.225 0.746 6.545 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.211 -0.041 7.169 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.227 2.873 7.684 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.168 2.086 8.395 1.00 0.00 H new ATOM 100 N LYS A 11 1.482 3.906 5.596 1.00 0.00 N ATOM 101 CA LYS A 11 0.886 5.198 5.152 1.00 0.00 C ATOM 102 C LYS A 11 1.219 5.448 3.677 1.00 0.00 C ATOM 103 O LYS A 11 0.455 6.054 2.953 1.00 0.00 O ATOM 104 CB LYS A 11 1.459 6.338 6.000 1.00 0.00 C ATOM 105 CG LYS A 11 1.039 7.684 5.404 1.00 0.00 C ATOM 106 CD LYS A 11 0.845 8.703 6.527 1.00 0.00 C ATOM 107 CE LYS A 11 2.175 9.400 6.822 1.00 0.00 C ATOM 108 NZ LYS A 11 3.067 8.469 7.570 1.00 0.00 N ATOM 0 H LYS A 11 2.288 3.990 6.216 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.196 5.154 5.273 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.101 6.256 7.026 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.546 6.268 6.035 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.798 8.037 4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.114 7.570 4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.093 9.438 6.239 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.477 8.205 7.424 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.651 9.708 5.891 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.003 10.304 7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.697 9.016 8.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.490 7.822 8.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.638 7.919 6.897 1.00 0.00 H new ATOM 122 N GLN A 12 2.358 4.996 3.230 1.00 0.00 N ATOM 123 CA GLN A 12 2.744 5.220 1.807 1.00 0.00 C ATOM 124 C GLN A 12 1.833 4.414 0.874 1.00 0.00 C ATOM 125 O GLN A 12 1.859 4.587 -0.327 1.00 0.00 O ATOM 126 CB GLN A 12 4.194 4.780 1.601 1.00 0.00 C ATOM 127 CG GLN A 12 5.117 5.995 1.703 1.00 0.00 C ATOM 128 CD GLN A 12 5.806 5.999 3.069 1.00 0.00 C ATOM 129 OE1 GLN A 12 6.990 5.747 3.165 1.00 0.00 O ATOM 130 NE2 GLN A 12 5.108 6.276 4.136 1.00 0.00 N ATOM 0 H GLN A 12 3.039 4.481 3.788 1.00 0.00 H new ATOM 0 HA GLN A 12 2.639 6.280 1.575 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.469 4.037 2.350 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.306 4.306 0.626 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.862 5.967 0.908 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.544 6.913 1.570 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.114 6.488 4.054 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.557 6.281 5.052 1.00 0.00 H new ATOM 139 N CYS A 13 1.031 3.533 1.409 1.00 0.00 N ATOM 140 CA CYS A 13 0.133 2.727 0.530 1.00 0.00 C ATOM 141 C CYS A 13 -1.330 3.056 0.836 1.00 0.00 C ATOM 142 O CYS A 13 -2.229 2.585 0.171 1.00 0.00 O ATOM 143 CB CYS A 13 0.378 1.237 0.778 1.00 0.00 C ATOM 144 SG CYS A 13 2.157 0.905 0.785 1.00 0.00 S ATOM 0 H CYS A 13 0.958 3.337 2.407 1.00 0.00 H new ATOM 0 HA CYS A 13 0.346 2.967 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.061 0.940 1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.109 0.645 0.004 1.00 0.00 H new ATOM 149 N TYR A 14 -1.579 3.857 1.835 1.00 0.00 N ATOM 150 CA TYR A 14 -2.989 4.208 2.177 1.00 0.00 C ATOM 151 C TYR A 14 -3.627 5.027 1.047 1.00 0.00 C ATOM 152 O TYR A 14 -4.701 4.699 0.583 1.00 0.00 O ATOM 153 CB TYR A 14 -3.016 5.019 3.473 1.00 0.00 C ATOM 154 CG TYR A 14 -3.414 4.122 4.620 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.843 2.850 4.746 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.360 4.561 5.555 1.00 0.00 C ATOM 157 CE1 TYR A 14 -3.215 2.019 5.808 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.732 3.729 6.617 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.160 2.457 6.743 1.00 0.00 C ATOM 160 OH TYR A 14 -4.528 1.638 7.790 1.00 0.00 O ATOM 0 H TYR A 14 -0.869 4.284 2.430 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.557 3.287 2.308 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.035 5.455 3.662 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.721 5.846 3.383 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.116 2.510 4.024 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.802 5.541 5.456 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.773 1.039 5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.460 4.068 7.339 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.192 2.096 8.346 1.00 0.00 H new ATOM 170 N PRO A 15 -2.955 6.075 0.644 1.00 0.00 N ATOM 171 CA PRO A 15 -3.445 6.967 -0.423 1.00 0.00 C ATOM 172 C PRO A 15 -3.207 6.341 -1.800 1.00 0.00 C ATOM 173 O PRO A 15 -4.095 6.276 -2.628 1.00 0.00 O ATOM 174 CB PRO A 15 -2.595 8.228 -0.250 1.00 0.00 C ATOM 175 CG PRO A 15 -1.312 7.789 0.495 1.00 0.00 C ATOM 176 CD PRO A 15 -1.648 6.468 1.209 1.00 0.00 C ATOM 0 HA PRO A 15 -4.516 7.162 -0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.352 8.668 -1.217 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.135 8.986 0.318 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.486 7.653 -0.203 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.001 8.549 1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.888 5.709 1.021 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.705 6.602 2.289 1.00 0.00 H new ATOM 184 N HIS A 16 -2.012 5.888 -2.051 1.00 0.00 N ATOM 185 CA HIS A 16 -1.704 5.272 -3.370 1.00 0.00 C ATOM 186 C HIS A 16 -2.717 4.153 -3.660 1.00 0.00 C ATOM 187 O HIS A 16 -3.156 3.979 -4.780 1.00 0.00 O ATOM 188 CB HIS A 16 -0.263 4.726 -3.333 1.00 0.00 C ATOM 189 CG HIS A 16 -0.151 3.431 -4.098 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.044 3.390 -5.479 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.130 2.126 -3.680 1.00 0.00 C ATOM 192 CE1 HIS A 16 0.037 2.097 -5.840 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.012 1.283 -4.781 1.00 0.00 N ATOM 0 H HIS A 16 -1.231 5.918 -1.396 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.780 6.011 -4.168 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.419 5.463 -3.758 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.043 4.568 -2.299 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -0.029 4.194 -6.107 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.195 1.801 -2.652 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.130 1.758 -6.861 1.00 0.00 H new ATOM 201 N CYS A 17 -3.088 3.395 -2.664 1.00 0.00 N ATOM 202 CA CYS A 17 -4.068 2.294 -2.897 1.00 0.00 C ATOM 203 C CYS A 17 -5.455 2.885 -3.146 1.00 0.00 C ATOM 204 O CYS A 17 -6.053 2.675 -4.183 1.00 0.00 O ATOM 205 CB CYS A 17 -4.120 1.379 -1.673 1.00 0.00 C ATOM 206 SG CYS A 17 -2.823 0.125 -1.800 1.00 0.00 S ATOM 0 H CYS A 17 -2.757 3.489 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.756 1.717 -3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.987 1.964 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.097 0.901 -1.605 1.00 0.00 H new ATOM 211 N LYS A 18 -5.974 3.624 -2.205 1.00 0.00 N ATOM 212 CA LYS A 18 -7.323 4.225 -2.392 1.00 0.00 C ATOM 213 C LYS A 18 -7.410 4.842 -3.789 1.00 0.00 C ATOM 214 O LYS A 18 -8.475 4.978 -4.355 1.00 0.00 O ATOM 215 CB LYS A 18 -7.548 5.311 -1.339 1.00 0.00 C ATOM 216 CG LYS A 18 -8.932 5.934 -1.533 1.00 0.00 C ATOM 217 CD LYS A 18 -8.960 7.321 -0.891 1.00 0.00 C ATOM 218 CE LYS A 18 -9.893 8.236 -1.686 1.00 0.00 C ATOM 219 NZ LYS A 18 -9.771 9.631 -1.174 1.00 0.00 N ATOM 0 H LYS A 18 -5.522 3.837 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.086 3.454 -2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.467 4.885 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.778 6.078 -1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.164 6.008 -2.596 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.695 5.298 -1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.300 7.248 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.955 7.742 -0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.638 8.202 -2.745 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.923 7.892 -1.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.405 10.255 -1.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.034 9.656 -0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.789 9.956 -1.283 1.00 0.00 H new ATOM 233 N LYS A 19 -6.293 5.222 -4.346 1.00 0.00 N ATOM 234 CA LYS A 19 -6.306 5.836 -5.704 1.00 0.00 C ATOM 235 C LYS A 19 -6.513 4.751 -6.766 1.00 0.00 C ATOM 236 O LYS A 19 -7.342 4.879 -7.644 1.00 0.00 O ATOM 237 CB LYS A 19 -4.971 6.539 -5.954 1.00 0.00 C ATOM 238 CG LYS A 19 -5.209 8.035 -6.167 1.00 0.00 C ATOM 239 CD LYS A 19 -5.086 8.768 -4.830 1.00 0.00 C ATOM 240 CE LYS A 19 -3.608 8.904 -4.456 1.00 0.00 C ATOM 241 NZ LYS A 19 -2.943 9.847 -5.398 1.00 0.00 N ATOM 0 H LYS A 19 -5.371 5.134 -3.919 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.121 6.557 -5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.303 6.384 -5.107 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.481 6.111 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.485 8.431 -6.879 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.198 8.199 -6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.547 9.753 -4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.620 8.221 -4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.513 9.267 -3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.121 7.930 -4.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.131 10.294 -4.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.614 9.326 -6.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.620 10.581 -5.690 1.00 0.00 H new ATOM 255 N GLU A 20 -5.757 3.688 -6.699 1.00 0.00 N ATOM 256 CA GLU A 20 -5.901 2.602 -7.712 1.00 0.00 C ATOM 257 C GLU A 20 -7.097 1.711 -7.366 1.00 0.00 C ATOM 258 O GLU A 20 -7.414 0.781 -8.080 1.00 0.00 O ATOM 259 CB GLU A 20 -4.627 1.756 -7.730 1.00 0.00 C ATOM 260 CG GLU A 20 -3.576 2.433 -8.612 1.00 0.00 C ATOM 261 CD GLU A 20 -4.066 2.464 -10.061 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.912 1.461 -10.739 1.00 0.00 O ATOM 263 OE2 GLU A 20 -4.587 3.490 -10.468 1.00 0.00 O ATOM 0 H GLU A 20 -5.046 3.525 -5.986 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.064 3.049 -8.693 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.244 1.636 -6.717 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.846 0.758 -8.109 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.389 3.447 -8.259 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.631 1.894 -8.548 1.00 0.00 H new ATOM 270 N THR A 21 -7.765 1.983 -6.278 1.00 0.00 N ATOM 271 CA THR A 21 -8.935 1.141 -5.902 1.00 0.00 C ATOM 272 C THR A 21 -9.967 1.997 -5.165 1.00 0.00 C ATOM 273 O THR A 21 -11.100 2.119 -5.585 1.00 0.00 O ATOM 274 CB THR A 21 -8.472 0.004 -4.986 1.00 0.00 C ATOM 275 OG1 THR A 21 -7.492 0.497 -4.083 1.00 0.00 O ATOM 276 CG2 THR A 21 -7.870 -1.122 -5.828 1.00 0.00 C ATOM 0 H THR A 21 -7.553 2.747 -5.637 1.00 0.00 H new ATOM 0 HA THR A 21 -9.385 0.724 -6.803 1.00 0.00 H new ATOM 0 HB THR A 21 -9.324 -0.381 -4.426 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.265 1.421 -4.319 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.541 -1.930 -5.174 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.622 -1.500 -6.521 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.017 -0.740 -6.390 1.00 0.00 H new ATOM 284 N GLY A 22 -9.584 2.586 -4.068 1.00 0.00 N ATOM 285 CA GLY A 22 -10.543 3.430 -3.301 1.00 0.00 C ATOM 286 C GLY A 22 -10.545 2.996 -1.835 1.00 0.00 C ATOM 287 O GLY A 22 -11.249 3.551 -1.014 1.00 0.00 O ATOM 0 H GLY A 22 -8.648 2.520 -3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.263 4.480 -3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.544 3.335 -3.721 1.00 0.00 H new ATOM 291 N TYR A 23 -9.763 2.005 -1.498 1.00 0.00 N ATOM 292 CA TYR A 23 -9.722 1.537 -0.085 1.00 0.00 C ATOM 293 C TYR A 23 -8.405 1.991 0.560 1.00 0.00 C ATOM 294 O TYR A 23 -7.341 1.688 0.057 1.00 0.00 O ATOM 295 CB TYR A 23 -9.800 0.010 -0.056 1.00 0.00 C ATOM 296 CG TYR A 23 -11.236 -0.426 -0.217 1.00 0.00 C ATOM 297 CD1 TYR A 23 -11.869 -0.304 -1.460 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.934 -0.953 0.876 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.200 -0.709 -1.609 1.00 0.00 C ATOM 300 CE2 TYR A 23 -13.265 -1.358 0.726 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.898 -1.236 -0.516 1.00 0.00 C ATOM 302 OH TYR A 23 -15.211 -1.636 -0.664 1.00 0.00 O ATOM 0 H TYR A 23 -9.152 1.501 -2.141 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.564 1.957 0.466 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.190 -0.411 -0.855 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.398 -0.367 0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.330 0.102 -2.303 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.445 -1.047 1.835 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.689 -0.615 -2.567 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.804 -1.765 1.569 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.547 -1.979 0.190 1.00 0.00 H new ATOM 312 N PRO A 24 -8.511 2.702 1.656 1.00 0.00 N ATOM 313 CA PRO A 24 -7.334 3.207 2.386 1.00 0.00 C ATOM 314 C PRO A 24 -6.702 2.090 3.222 1.00 0.00 C ATOM 315 O PRO A 24 -5.704 2.291 3.888 1.00 0.00 O ATOM 316 CB PRO A 24 -7.911 4.301 3.286 1.00 0.00 C ATOM 317 CG PRO A 24 -9.417 3.984 3.447 1.00 0.00 C ATOM 318 CD PRO A 24 -9.804 3.072 2.267 1.00 0.00 C ATOM 0 HA PRO A 24 -6.547 3.575 1.727 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.411 4.312 4.254 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.767 5.286 2.842 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.609 3.488 4.399 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.009 4.899 3.439 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.350 2.192 2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.446 3.592 1.556 1.00 0.00 H new ATOM 326 N ASN A 25 -7.269 0.916 3.193 1.00 0.00 N ATOM 327 CA ASN A 25 -6.695 -0.206 3.986 1.00 0.00 C ATOM 328 C ASN A 25 -5.546 -0.847 3.205 1.00 0.00 C ATOM 329 O ASN A 25 -5.683 -1.914 2.641 1.00 0.00 O ATOM 330 CB ASN A 25 -7.778 -1.253 4.254 1.00 0.00 C ATOM 331 CG ASN A 25 -7.724 -1.673 5.724 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.064 -2.632 6.071 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.396 -0.987 6.608 1.00 0.00 N ATOM 0 H ASN A 25 -8.104 0.685 2.655 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.320 0.177 4.935 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.761 -0.845 4.016 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.629 -2.120 3.611 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.367 -1.256 7.591 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.950 -0.182 6.315 1.00 0.00 H new ATOM 340 N ALA A 26 -4.413 -0.201 3.170 1.00 0.00 N ATOM 341 CA ALA A 26 -3.253 -0.770 2.429 1.00 0.00 C ATOM 342 C ALA A 26 -2.057 -0.878 3.377 1.00 0.00 C ATOM 343 O ALA A 26 -1.918 -0.106 4.304 1.00 0.00 O ATOM 344 CB ALA A 26 -2.899 0.147 1.257 1.00 0.00 C ATOM 0 H ALA A 26 -4.241 0.697 3.623 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.507 -1.759 2.048 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.050 -0.268 0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.755 0.227 0.587 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.640 1.136 1.634 1.00 0.00 H new ATOM 350 N LYS A 27 -1.194 -1.831 3.154 1.00 0.00 N ATOM 351 CA LYS A 27 -0.012 -1.985 4.050 1.00 0.00 C ATOM 352 C LYS A 27 1.272 -1.981 3.216 1.00 0.00 C ATOM 353 O LYS A 27 1.314 -2.505 2.120 1.00 0.00 O ATOM 354 CB LYS A 27 -0.121 -3.308 4.812 1.00 0.00 C ATOM 355 CG LYS A 27 -0.747 -3.060 6.186 1.00 0.00 C ATOM 356 CD LYS A 27 -2.218 -3.482 6.162 1.00 0.00 C ATOM 357 CE LYS A 27 -2.384 -4.793 6.935 1.00 0.00 C ATOM 358 NZ LYS A 27 -3.823 -5.180 6.957 1.00 0.00 N ATOM 0 H LYS A 27 -1.255 -2.508 2.393 1.00 0.00 H new ATOM 0 HA LYS A 27 0.016 -1.156 4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.728 -4.015 4.247 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.866 -3.756 4.927 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.209 -3.622 6.949 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.665 -2.006 6.450 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.838 -2.704 6.607 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.555 -3.609 5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.792 -5.580 6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.012 -4.676 7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.935 -6.071 7.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.377 -4.432 7.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.163 -5.308 5.983 1.00 0.00 H new ATOM 372 N CYS A 28 2.323 -1.398 3.729 1.00 0.00 N ATOM 373 CA CYS A 28 3.605 -1.366 2.969 1.00 0.00 C ATOM 374 C CYS A 28 4.522 -2.478 3.484 1.00 0.00 C ATOM 375 O CYS A 28 5.112 -2.368 4.540 1.00 0.00 O ATOM 376 CB CYS A 28 4.291 -0.012 3.174 1.00 0.00 C ATOM 377 SG CYS A 28 5.893 -0.014 2.328 1.00 0.00 S ATOM 0 H CYS A 28 2.348 -0.943 4.641 1.00 0.00 H new ATOM 0 HA CYS A 28 3.403 -1.513 1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.663 0.789 2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.430 0.180 4.238 1.00 0.00 H new ATOM 382 N MET A 29 4.643 -3.551 2.751 1.00 0.00 N ATOM 383 CA MET A 29 5.517 -4.668 3.208 1.00 0.00 C ATOM 384 C MET A 29 6.606 -4.933 2.167 1.00 0.00 C ATOM 385 O MET A 29 6.338 -5.408 1.082 1.00 0.00 O ATOM 386 CB MET A 29 4.673 -5.929 3.394 1.00 0.00 C ATOM 387 CG MET A 29 4.318 -6.092 4.873 1.00 0.00 C ATOM 388 SD MET A 29 5.197 -7.523 5.549 1.00 0.00 S ATOM 389 CE MET A 29 4.699 -7.299 7.273 1.00 0.00 C ATOM 0 H MET A 29 4.175 -3.702 1.857 1.00 0.00 H new ATOM 0 HA MET A 29 5.984 -4.396 4.155 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.764 -5.862 2.796 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.222 -6.802 3.043 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.588 -5.192 5.425 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.242 -6.225 4.988 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.137 -8.088 7.884 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.047 -6.329 7.629 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.612 -7.344 7.347 1.00 0.00 H new ATOM 399 N ASN A 30 7.835 -4.635 2.491 1.00 0.00 N ATOM 400 CA ASN A 30 8.940 -4.875 1.520 1.00 0.00 C ATOM 401 C ASN A 30 8.703 -4.048 0.254 1.00 0.00 C ATOM 402 O ASN A 30 8.820 -4.541 -0.850 1.00 0.00 O ATOM 403 CB ASN A 30 8.989 -6.361 1.157 1.00 0.00 C ATOM 404 CG ASN A 30 10.445 -6.830 1.129 1.00 0.00 C ATOM 405 OD1 ASN A 30 11.193 -6.475 0.240 1.00 0.00 O ATOM 406 ND2 ASN A 30 10.882 -7.621 2.071 1.00 0.00 N ATOM 0 H ASN A 30 8.121 -4.236 3.385 1.00 0.00 H new ATOM 0 HA ASN A 30 9.887 -4.580 1.972 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.422 -6.943 1.884 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.524 -6.525 0.185 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.851 -7.940 2.060 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.255 -7.920 2.818 1.00 0.00 H new ATOM 413 N ARG A 31 8.372 -2.794 0.405 1.00 0.00 N ATOM 414 CA ARG A 31 8.132 -1.932 -0.789 1.00 0.00 C ATOM 415 C ARG A 31 6.943 -2.471 -1.590 1.00 0.00 C ATOM 416 O ARG A 31 6.779 -2.160 -2.753 1.00 0.00 O ATOM 417 CB ARG A 31 9.381 -1.927 -1.674 1.00 0.00 C ATOM 418 CG ARG A 31 10.529 -1.237 -0.937 1.00 0.00 C ATOM 419 CD ARG A 31 11.684 -0.988 -1.911 1.00 0.00 C ATOM 420 NE ARG A 31 12.933 -0.718 -1.144 1.00 0.00 N ATOM 421 CZ ARG A 31 13.357 -1.584 -0.264 1.00 0.00 C ATOM 422 NH1 ARG A 31 12.909 -1.541 0.961 1.00 0.00 N ATOM 423 NH2 ARG A 31 14.231 -2.490 -0.608 1.00 0.00 N ATOM 0 H ARG A 31 8.257 -2.328 1.305 1.00 0.00 H new ATOM 0 HA ARG A 31 7.912 -0.917 -0.459 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.662 -2.949 -1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.173 -1.409 -2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.187 -0.293 -0.512 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.867 -1.857 -0.106 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.822 -1.855 -2.557 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.452 -0.142 -2.558 1.00 0.00 H new ATOM 0 HE ARG A 31 13.456 0.143 -1.306 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.228 -0.831 1.230 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.240 -2.217 1.649 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.583 -2.522 -1.565 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.562 -3.166 0.080 1.00 0.00 H new ATOM 437 N LYS A 32 6.113 -3.275 -0.984 1.00 0.00 N ATOM 438 CA LYS A 32 4.939 -3.823 -1.724 1.00 0.00 C ATOM 439 C LYS A 32 3.651 -3.209 -1.169 1.00 0.00 C ATOM 440 O LYS A 32 3.126 -3.650 -0.166 1.00 0.00 O ATOM 441 CB LYS A 32 4.891 -5.346 -1.560 1.00 0.00 C ATOM 442 CG LYS A 32 6.018 -5.984 -2.375 1.00 0.00 C ATOM 443 CD LYS A 32 6.207 -7.439 -1.938 1.00 0.00 C ATOM 444 CE LYS A 32 7.098 -8.163 -2.950 1.00 0.00 C ATOM 445 NZ LYS A 32 7.565 -9.455 -2.369 1.00 0.00 N ATOM 0 H LYS A 32 6.195 -3.576 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 32 5.033 -3.576 -2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.993 -5.612 -0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.926 -5.728 -1.893 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.781 -5.941 -3.438 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.944 -5.427 -2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.659 -7.477 -0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.240 -7.937 -1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.545 -8.345 -3.872 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.953 -7.539 -3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.170 -9.946 -3.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.107 -9.270 -1.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.743 -10.051 -2.143 1.00 0.00 H new ATOM 459 N CYS A 33 3.136 -2.197 -1.815 1.00 0.00 N ATOM 460 CA CYS A 33 1.880 -1.562 -1.323 1.00 0.00 C ATOM 461 C CYS A 33 0.691 -2.461 -1.665 1.00 0.00 C ATOM 462 O CYS A 33 0.210 -2.471 -2.781 1.00 0.00 O ATOM 463 CB CYS A 33 1.694 -0.200 -1.998 1.00 0.00 C ATOM 464 SG CYS A 33 2.706 1.041 -1.154 1.00 0.00 S ATOM 0 H CYS A 33 3.530 -1.784 -2.660 1.00 0.00 H new ATOM 0 HA CYS A 33 1.941 -1.427 -0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.978 -0.262 -3.049 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.644 0.091 -1.968 1.00 0.00 H new ATOM 469 N LYS A 34 0.214 -3.217 -0.716 1.00 0.00 N ATOM 470 CA LYS A 34 -0.944 -4.112 -0.993 1.00 0.00 C ATOM 471 C LYS A 34 -2.245 -3.377 -0.666 1.00 0.00 C ATOM 472 O LYS A 34 -2.392 -2.793 0.389 1.00 0.00 O ATOM 473 CB LYS A 34 -0.835 -5.372 -0.130 1.00 0.00 C ATOM 474 CG LYS A 34 -1.124 -6.604 -0.989 1.00 0.00 C ATOM 475 CD LYS A 34 -0.327 -7.797 -0.458 1.00 0.00 C ATOM 476 CE LYS A 34 -1.043 -9.097 -0.833 1.00 0.00 C ATOM 477 NZ LYS A 34 -1.158 -9.966 0.371 1.00 0.00 N ATOM 0 H LYS A 34 0.575 -3.254 0.237 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.942 -4.394 -2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.162 -5.444 0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.540 -5.320 0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.190 -6.830 -0.973 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.856 -6.407 -2.027 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.680 -7.790 -0.876 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.223 -7.726 0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.033 -8.877 -1.232 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.491 -9.615 -1.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.644 -10.849 0.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.208 -10.186 0.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.702 -9.471 1.106 1.00 0.00 H new ATOM 491 N CYS A 35 -3.189 -3.398 -1.566 1.00 0.00 N ATOM 492 CA CYS A 35 -4.480 -2.698 -1.311 1.00 0.00 C ATOM 493 C CYS A 35 -5.554 -3.725 -0.947 1.00 0.00 C ATOM 494 O CYS A 35 -5.740 -4.713 -1.628 1.00 0.00 O ATOM 495 CB CYS A 35 -4.902 -1.935 -2.567 1.00 0.00 C ATOM 496 SG CYS A 35 -3.461 -1.098 -3.276 1.00 0.00 S ATOM 0 H CYS A 35 -3.122 -3.870 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.358 -1.996 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.332 -2.622 -3.296 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.675 -1.207 -2.321 1.00 0.00 H new ATOM 501 N PHE A 36 -6.262 -3.499 0.127 1.00 0.00 N ATOM 502 CA PHE A 36 -7.323 -4.460 0.539 1.00 0.00 C ATOM 503 C PHE A 36 -8.654 -4.060 -0.099 1.00 0.00 C ATOM 504 O PHE A 36 -9.711 -4.472 0.336 1.00 0.00 O ATOM 505 CB PHE A 36 -7.462 -4.441 2.063 1.00 0.00 C ATOM 506 CG PHE A 36 -6.652 -5.567 2.656 1.00 0.00 C ATOM 507 CD1 PHE A 36 -5.257 -5.464 2.727 1.00 0.00 C ATOM 508 CD2 PHE A 36 -7.293 -6.715 3.132 1.00 0.00 C ATOM 509 CE1 PHE A 36 -4.505 -6.509 3.274 1.00 0.00 C ATOM 510 CE2 PHE A 36 -6.541 -7.761 3.680 1.00 0.00 C ATOM 511 CZ PHE A 36 -5.146 -7.658 3.751 1.00 0.00 C ATOM 0 H PHE A 36 -6.150 -2.689 0.737 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.051 -5.463 0.209 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.119 -3.485 2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.510 -4.545 2.345 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.762 -4.577 2.359 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.369 -6.795 3.077 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.429 -6.429 3.328 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.037 -8.647 4.048 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.565 -8.465 4.174 1.00 0.00 H new ATOM 521 N GLY A 37 -8.612 -3.258 -1.128 1.00 0.00 N ATOM 522 CA GLY A 37 -9.877 -2.832 -1.792 1.00 0.00 C ATOM 523 C GLY A 37 -10.275 -3.862 -2.850 1.00 0.00 C ATOM 524 O GLY A 37 -10.626 -3.521 -3.961 1.00 0.00 O ATOM 0 H GLY A 37 -7.758 -2.880 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.671 -2.731 -1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.745 -1.854 -2.254 1.00 0.00 H new ATOM 528 N ARG A 38 -10.225 -5.123 -2.515 1.00 0.00 N ATOM 529 CA ARG A 38 -10.603 -6.172 -3.503 1.00 0.00 C ATOM 530 C ARG A 38 -10.867 -7.491 -2.772 1.00 0.00 C ATOM 531 O ARG A 38 -11.797 -7.531 -1.984 1.00 0.00 O ATOM 532 CB ARG A 38 -9.462 -6.365 -4.506 1.00 0.00 C ATOM 533 CG ARG A 38 -9.820 -5.680 -5.826 1.00 0.00 C ATOM 534 CD ARG A 38 -8.598 -4.935 -6.364 1.00 0.00 C ATOM 535 NE ARG A 38 -7.387 -5.790 -6.212 1.00 0.00 N ATOM 536 CZ ARG A 38 -7.296 -6.912 -6.873 1.00 0.00 C ATOM 537 NH1 ARG A 38 -8.075 -7.132 -7.895 1.00 0.00 N ATOM 538 NH2 ARG A 38 -6.427 -7.814 -6.508 1.00 0.00 N ATOM 539 OXT ARG A 38 -10.136 -8.436 -3.015 1.00 0.00 O ATOM 0 H ARG A 38 -9.939 -5.471 -1.600 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.504 -5.863 -4.033 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.538 -5.947 -4.106 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -9.286 -7.428 -4.672 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.156 -6.420 -6.552 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.645 -4.984 -5.674 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.747 -4.681 -7.413 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.464 -3.997 -5.825 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.631 -5.499 -5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.756 -6.427 -8.178 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.004 -8.009 -8.411 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.820 -7.642 -5.707 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.355 -8.691 -7.024 1.00 0.00 H new TER 553 ARG A 38