USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 8 THR OG1 : rot 180:sc= -0.265 USER MOD Set 1.2: A 9 THR OG1 : rot 26:sc= 0.282! USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0343 (180deg=-0.0343) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0.292 K(o=0.29,f=-2.6!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.00461 USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.0578 (180deg=-0.536) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.99! C(o=-2!,f=-2.8!) USER MOD Single : A 21 HIS : no HD1:sc= -1.53 K(o=-1.5,f=-2.5) USER MOD Single : A 22 ASN : amide:sc= -0.0658 X(o=-0.066,f=-0.071) USER MOD Single : A 23 THR OG1 : rot -150:sc= -0.334 USER MOD Single : A 24 SER OG : rot -12:sc= 0.584 USER MOD Single : A 27 LYS NZ :NH3+ -142:sc= -0.993 (180deg=-1.92) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.271 K(o=0.27,f=-3.8!) USER MOD Single : A 31 LYS NZ :NH3+ -152:sc= -0.107 (180deg=-0.788) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.691 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.261 1.996 0.726 1.00 20.00 N HETATM 2 CA PCA A 1 1.087 2.579 0.925 1.00 20.00 C HETATM 3 CB PCA A 1 1.943 1.380 1.300 1.00 20.00 C HETATM 4 CG PCA A 1 0.919 0.486 2.029 1.00 20.00 C HETATM 5 CD PCA A 1 -0.393 0.844 1.317 1.00 20.00 C HETATM 6 OE PCA A 1 -1.388 0.144 1.314 1.00 20.00 O HETATM 7 C PCA A 1 1.619 3.355 -0.277 1.00 20.00 C HETATM 8 O PCA A 1 0.982 3.430 -1.309 1.00 20.00 O HETATM 0 H2 PCA A 1 -0.549 1.487 1.586 1.00 20.00 H new HETATM 0 HA PCA A 1 1.085 3.349 1.697 1.00 20.00 H new HETATM 0 HB2 PCA A 1 2.366 0.888 0.424 1.00 20.00 H new HETATM 0 HB3 PCA A 1 2.777 1.657 1.944 1.00 20.00 H new HETATM 0 HG2 PCA A 1 1.160 -0.572 1.930 1.00 20.00 H new HETATM 0 HG3 PCA A 1 0.875 0.704 3.096 1.00 20.00 H new ATOM 15 N PHE A 2 2.781 3.913 -0.102 1.00 20.00 N ATOM 16 CA PHE A 2 3.401 4.700 -1.202 1.00 20.00 C ATOM 17 C PHE A 2 4.317 3.888 -2.111 1.00 20.00 C ATOM 18 O PHE A 2 4.902 2.897 -1.724 1.00 20.00 O ATOM 19 CB PHE A 2 4.198 5.836 -0.591 1.00 20.00 C ATOM 20 CG PHE A 2 3.235 6.785 0.118 1.00 20.00 C ATOM 21 CD1 PHE A 2 2.714 6.476 1.361 1.00 20.00 C ATOM 22 CD2 PHE A 2 2.883 7.971 -0.488 1.00 20.00 C ATOM 23 CE1 PHE A 2 1.849 7.347 1.988 1.00 20.00 C ATOM 24 CE2 PHE A 2 2.019 8.844 0.137 1.00 20.00 C ATOM 25 CZ PHE A 2 1.502 8.532 1.376 1.00 20.00 C ATOM 0 H PHE A 2 3.330 3.859 0.756 1.00 20.00 H new ATOM 0 HA PHE A 2 2.585 5.059 -1.830 1.00 20.00 H new ATOM 0 HB2 PHE A 2 4.932 5.446 0.114 1.00 20.00 H new ATOM 0 HB3 PHE A 2 4.751 6.368 -1.365 1.00 20.00 H new ATOM 0 HD1 PHE A 2 2.986 5.548 1.843 1.00 20.00 H new ATOM 0 HD2 PHE A 2 3.287 8.218 -1.459 1.00 20.00 H new ATOM 0 HE1 PHE A 2 1.443 7.101 2.958 1.00 20.00 H new ATOM 0 HE2 PHE A 2 1.747 9.772 -0.344 1.00 20.00 H new ATOM 0 HZ PHE A 2 0.825 9.216 1.867 1.00 20.00 H new ATOM 35 N THR A 3 4.392 4.371 -3.319 1.00 20.00 N ATOM 36 CA THR A 3 5.234 3.748 -4.374 1.00 20.00 C ATOM 37 C THR A 3 5.907 4.926 -5.084 1.00 20.00 C ATOM 38 O THR A 3 5.331 5.990 -5.201 1.00 20.00 O ATOM 39 CB THR A 3 4.334 2.955 -5.338 1.00 20.00 C ATOM 40 OG1 THR A 3 3.232 3.823 -5.560 1.00 20.00 O ATOM 41 CG2 THR A 3 3.749 1.688 -4.677 1.00 20.00 C ATOM 0 H THR A 3 3.886 5.201 -3.627 1.00 20.00 H new ATOM 0 HA THR A 3 5.972 3.050 -3.979 1.00 20.00 H new ATOM 0 HB THR A 3 4.895 2.654 -6.222 1.00 20.00 H new ATOM 0 HG1 THR A 3 2.598 3.396 -6.173 1.00 20.00 H new ATOM 0 HG21 THR A 3 3.121 1.160 -5.395 1.00 20.00 H new ATOM 0 HG22 THR A 3 4.562 1.036 -4.358 1.00 20.00 H new ATOM 0 HG23 THR A 3 3.151 1.972 -3.811 1.00 20.00 H new ATOM 49 N ASN A 4 7.108 4.702 -5.544 1.00 20.00 N ATOM 50 CA ASN A 4 7.861 5.785 -6.247 1.00 20.00 C ATOM 51 C ASN A 4 7.419 5.912 -7.702 1.00 20.00 C ATOM 52 O ASN A 4 8.062 6.566 -8.500 1.00 20.00 O ATOM 53 CB ASN A 4 9.354 5.462 -6.198 1.00 20.00 C ATOM 54 CG ASN A 4 9.591 4.161 -6.970 1.00 20.00 C ATOM 55 OD1 ASN A 4 9.243 3.085 -6.527 1.00 20.00 O ATOM 56 ND2 ASN A 4 10.182 4.220 -8.132 1.00 20.00 N ATOM 0 H ASN A 4 7.603 3.814 -5.464 1.00 20.00 H new ATOM 0 HA ASN A 4 7.657 6.732 -5.746 1.00 20.00 H new ATOM 0 HB2 ASN A 4 9.933 6.275 -6.637 1.00 20.00 H new ATOM 0 HB3 ASN A 4 9.686 5.356 -5.165 1.00 20.00 H new ATOM 0 HD21 ASN A 4 10.349 3.365 -8.663 1.00 20.00 H new ATOM 0 HD22 ASN A 4 10.477 5.121 -8.509 1.00 20.00 H new ATOM 63 N VAL A 5 6.324 5.276 -8.004 1.00 20.00 N ATOM 64 CA VAL A 5 5.789 5.321 -9.390 1.00 20.00 C ATOM 65 C VAL A 5 4.916 6.550 -9.623 1.00 20.00 C ATOM 66 O VAL A 5 3.988 6.756 -8.880 1.00 20.00 O ATOM 67 CB VAL A 5 4.985 4.032 -9.618 1.00 20.00 C ATOM 68 CG1 VAL A 5 4.199 4.091 -10.928 1.00 20.00 C ATOM 69 CG2 VAL A 5 5.955 2.864 -9.687 1.00 20.00 C ATOM 0 H VAL A 5 5.774 4.724 -7.346 1.00 20.00 H new ATOM 0 HA VAL A 5 6.614 5.392 -10.098 1.00 20.00 H new ATOM 0 HB VAL A 5 4.279 3.913 -8.796 1.00 20.00 H new ATOM 0 HG11 VAL A 5 3.641 3.164 -11.060 1.00 20.00 H new ATOM 0 HG12 VAL A 5 3.505 4.931 -10.898 1.00 20.00 H new ATOM 0 HG13 VAL A 5 4.890 4.220 -11.761 1.00 20.00 H new ATOM 0 HG21 VAL A 5 5.401 1.940 -9.849 1.00 20.00 H new ATOM 0 HG22 VAL A 5 6.652 3.018 -10.511 1.00 20.00 H new ATOM 0 HG23 VAL A 5 6.509 2.796 -8.751 1.00 20.00 H new ATOM 79 N SER A 6 5.201 7.351 -10.617 1.00 20.00 N ATOM 80 CA SER A 6 4.349 8.555 -10.858 1.00 20.00 C ATOM 81 C SER A 6 3.160 8.084 -11.681 1.00 20.00 C ATOM 82 O SER A 6 2.962 6.897 -11.834 1.00 20.00 O ATOM 83 CB SER A 6 5.145 9.584 -11.641 1.00 20.00 C ATOM 84 OG SER A 6 5.398 8.923 -12.873 1.00 20.00 O ATOM 0 H SER A 6 5.978 7.226 -11.266 1.00 20.00 H new ATOM 0 HA SER A 6 4.023 9.012 -9.924 1.00 20.00 H new ATOM 0 HB2 SER A 6 4.581 10.505 -11.786 1.00 20.00 H new ATOM 0 HB3 SER A 6 6.070 9.853 -11.130 1.00 20.00 H new ATOM 0 HG SER A 6 5.914 9.513 -13.461 1.00 20.00 H new ATOM 90 N CYS A 7 2.384 8.993 -12.194 1.00 20.00 N ATOM 91 CA CYS A 7 1.224 8.518 -13.002 1.00 20.00 C ATOM 92 C CYS A 7 0.709 9.576 -13.970 1.00 20.00 C ATOM 93 O CYS A 7 1.221 10.673 -14.071 1.00 20.00 O ATOM 94 CB CYS A 7 0.065 8.149 -12.107 1.00 20.00 C ATOM 95 SG CYS A 7 -0.917 9.570 -11.563 1.00 20.00 S ATOM 0 H CYS A 7 2.491 10.003 -12.098 1.00 20.00 H new ATOM 0 HA CYS A 7 1.591 7.657 -13.561 1.00 20.00 H new ATOM 0 HB2 CYS A 7 -0.584 7.452 -12.637 1.00 20.00 H new ATOM 0 HB3 CYS A 7 0.447 7.626 -11.230 1.00 20.00 H new ATOM 100 N THR A 8 -0.321 9.157 -14.650 1.00 20.00 N ATOM 101 CA THR A 8 -1.021 9.997 -15.660 1.00 20.00 C ATOM 102 C THR A 8 -2.497 9.597 -15.567 1.00 20.00 C ATOM 103 O THR A 8 -3.380 10.431 -15.540 1.00 20.00 O ATOM 104 CB THR A 8 -0.468 9.701 -17.064 1.00 20.00 C ATOM 105 OG1 THR A 8 -0.555 8.292 -17.218 1.00 20.00 O ATOM 106 CG2 THR A 8 1.031 9.999 -17.153 1.00 20.00 C ATOM 0 H THR A 8 -0.722 8.226 -14.541 1.00 20.00 H new ATOM 0 HA THR A 8 -0.881 11.063 -15.478 1.00 20.00 H new ATOM 0 HB THR A 8 -1.016 10.294 -17.796 1.00 20.00 H new ATOM 0 HG1 THR A 8 -0.216 8.038 -18.102 1.00 20.00 H new ATOM 0 HG21 THR A 8 1.387 9.778 -18.159 1.00 20.00 H new ATOM 0 HG22 THR A 8 1.207 11.051 -16.929 1.00 20.00 H new ATOM 0 HG23 THR A 8 1.568 9.380 -16.434 1.00 20.00 H new ATOM 114 N THR A 9 -2.706 8.307 -15.520 1.00 20.00 N ATOM 115 CA THR A 9 -4.080 7.733 -15.421 1.00 20.00 C ATOM 116 C THR A 9 -4.044 6.659 -14.326 1.00 20.00 C ATOM 117 O THR A 9 -3.136 5.853 -14.275 1.00 20.00 O ATOM 118 CB THR A 9 -4.477 7.097 -16.752 1.00 20.00 C ATOM 119 OG1 THR A 9 -3.481 6.109 -16.980 1.00 20.00 O ATOM 120 CG2 THR A 9 -4.302 8.083 -17.908 1.00 20.00 C ATOM 0 H THR A 9 -1.962 7.610 -15.547 1.00 20.00 H new ATOM 0 HA THR A 9 -4.807 8.510 -15.183 1.00 20.00 H new ATOM 0 HB THR A 9 -5.508 6.746 -16.709 1.00 20.00 H new ATOM 0 HG1 THR A 9 -3.108 5.816 -16.122 1.00 20.00 H new ATOM 0 HG21 THR A 9 -4.592 7.603 -18.843 1.00 20.00 H new ATOM 0 HG22 THR A 9 -4.931 8.957 -17.739 1.00 20.00 H new ATOM 0 HG23 THR A 9 -3.259 8.392 -17.968 1.00 20.00 H new ATOM 128 N SER A 10 -5.040 6.669 -13.480 1.00 20.00 N ATOM 129 CA SER A 10 -5.115 5.673 -12.357 1.00 20.00 C ATOM 130 C SER A 10 -4.868 4.212 -12.765 1.00 20.00 C ATOM 131 O SER A 10 -4.507 3.389 -11.946 1.00 20.00 O ATOM 132 CB SER A 10 -6.493 5.792 -11.707 1.00 20.00 C ATOM 133 OG SER A 10 -6.522 7.144 -11.281 1.00 20.00 O ATOM 0 H SER A 10 -5.816 7.330 -13.515 1.00 20.00 H new ATOM 0 HA SER A 10 -4.306 5.919 -11.669 1.00 20.00 H new ATOM 0 HB2 SER A 10 -7.294 5.573 -12.413 1.00 20.00 H new ATOM 0 HB3 SER A 10 -6.607 5.102 -10.871 1.00 20.00 H new ATOM 0 HG SER A 10 -7.379 7.331 -10.844 1.00 20.00 H new ATOM 139 N LYS A 11 -5.066 3.928 -14.024 1.00 20.00 N ATOM 140 CA LYS A 11 -4.854 2.542 -14.541 1.00 20.00 C ATOM 141 C LYS A 11 -3.499 2.002 -14.075 1.00 20.00 C ATOM 142 O LYS A 11 -3.324 0.835 -13.780 1.00 20.00 O ATOM 143 CB LYS A 11 -4.858 2.564 -16.059 1.00 20.00 C ATOM 144 CG LYS A 11 -6.219 2.969 -16.613 1.00 20.00 C ATOM 145 CD LYS A 11 -6.006 3.271 -18.100 1.00 20.00 C ATOM 146 CE LYS A 11 -7.353 3.353 -18.818 1.00 20.00 C ATOM 147 NZ LYS A 11 -7.987 2.003 -18.848 1.00 20.00 N ATOM 0 H LYS A 11 -5.369 4.604 -14.725 1.00 20.00 H new ATOM 0 HA LYS A 11 -5.654 1.905 -14.163 1.00 20.00 H new ATOM 0 HB2 LYS A 11 -4.098 3.260 -16.415 1.00 20.00 H new ATOM 0 HB3 LYS A 11 -4.590 1.578 -16.438 1.00 20.00 H new ATOM 0 HG2 LYS A 11 -6.947 2.169 -16.479 1.00 20.00 H new ATOM 0 HG3 LYS A 11 -6.607 3.843 -16.090 1.00 20.00 H new ATOM 0 HD2 LYS A 11 -5.466 4.211 -18.214 1.00 20.00 H new ATOM 0 HD3 LYS A 11 -5.391 2.493 -18.552 1.00 20.00 H new ATOM 0 HE2 LYS A 11 -8.006 4.061 -18.308 1.00 20.00 H new ATOM 0 HE3 LYS A 11 -7.213 3.723 -19.834 1.00 20.00 H new ATOM 0 HZ1 LYS A 11 -8.656 1.951 -19.642 1.00 20.00 H new ATOM 0 HZ2 LYS A 11 -7.252 1.277 -18.967 1.00 20.00 H new ATOM 0 HZ3 LYS A 11 -8.495 1.838 -17.956 1.00 20.00 H new ATOM 161 N GLU A 12 -2.564 2.908 -14.017 1.00 20.00 N ATOM 162 CA GLU A 12 -1.194 2.536 -13.592 1.00 20.00 C ATOM 163 C GLU A 12 -1.010 2.103 -12.136 1.00 20.00 C ATOM 164 O GLU A 12 -0.464 1.041 -11.907 1.00 20.00 O ATOM 165 CB GLU A 12 -0.282 3.734 -13.916 1.00 20.00 C ATOM 166 CG GLU A 12 1.064 3.535 -13.229 1.00 20.00 C ATOM 167 CD GLU A 12 2.150 4.166 -14.093 1.00 20.00 C ATOM 168 OE1 GLU A 12 2.339 5.359 -13.944 1.00 20.00 O ATOM 169 OE2 GLU A 12 2.730 3.412 -14.855 1.00 20.00 O ATOM 0 H GLU A 12 -2.694 3.893 -14.247 1.00 20.00 H new ATOM 0 HA GLU A 12 -0.937 1.631 -14.143 1.00 20.00 H new ATOM 0 HB2 GLU A 12 -0.145 3.822 -14.994 1.00 20.00 H new ATOM 0 HB3 GLU A 12 -0.744 4.661 -13.577 1.00 20.00 H new ATOM 0 HG2 GLU A 12 1.055 3.992 -12.240 1.00 20.00 H new ATOM 0 HG3 GLU A 12 1.263 2.473 -13.087 1.00 20.00 H new ATOM 176 N CYS A 13 -1.452 2.883 -11.185 1.00 20.00 N ATOM 177 CA CYS A 13 -1.243 2.428 -9.774 1.00 20.00 C ATOM 178 C CYS A 13 -1.803 1.040 -9.579 1.00 20.00 C ATOM 179 O CYS A 13 -1.224 0.237 -8.891 1.00 20.00 O ATOM 180 CB CYS A 13 -1.955 3.307 -8.749 1.00 20.00 C ATOM 181 SG CYS A 13 -2.174 5.054 -9.124 1.00 20.00 S ATOM 0 H CYS A 13 -1.928 3.776 -11.310 1.00 20.00 H new ATOM 0 HA CYS A 13 -0.165 2.472 -9.618 1.00 20.00 H new ATOM 0 HB2 CYS A 13 -2.942 2.879 -8.573 1.00 20.00 H new ATOM 0 HB3 CYS A 13 -1.405 3.235 -7.811 1.00 20.00 H new ATOM 186 N TRP A 14 -2.910 0.781 -10.203 1.00 20.00 N ATOM 187 CA TRP A 14 -3.531 -0.562 -10.056 1.00 20.00 C ATOM 188 C TRP A 14 -2.617 -1.755 -10.279 1.00 20.00 C ATOM 189 O TRP A 14 -2.324 -2.488 -9.355 1.00 20.00 O ATOM 190 CB TRP A 14 -4.693 -0.637 -11.012 1.00 20.00 C ATOM 191 CG TRP A 14 -5.868 0.017 -10.310 1.00 20.00 C ATOM 192 CD1 TRP A 14 -5.929 1.311 -9.901 1.00 20.00 C ATOM 193 CD2 TRP A 14 -7.007 -0.611 -9.988 1.00 20.00 C ATOM 194 NE1 TRP A 14 -7.123 1.375 -9.348 1.00 20.00 N ATOM 195 CE2 TRP A 14 -7.850 0.268 -9.351 1.00 20.00 C ATOM 196 CE3 TRP A 14 -7.396 -1.918 -10.199 1.00 20.00 C ATOM 197 CZ2 TRP A 14 -9.088 -0.157 -8.921 1.00 20.00 C ATOM 198 CZ3 TRP A 14 -8.632 -2.346 -9.772 1.00 20.00 C ATOM 199 CH2 TRP A 14 -9.480 -1.465 -9.132 1.00 20.00 C ATOM 0 H TRP A 14 -3.412 1.434 -10.805 1.00 20.00 H new ATOM 0 HA TRP A 14 -3.826 -0.643 -9.010 1.00 20.00 H new ATOM 0 HB2 TRP A 14 -4.462 -0.122 -11.945 1.00 20.00 H new ATOM 0 HB3 TRP A 14 -4.920 -1.672 -11.267 1.00 20.00 H new ATOM 0 HD1 TRP A 14 -5.187 2.089 -10.003 1.00 20.00 H new ATOM 0 HE1 TRP A 14 -7.472 2.240 -8.935 1.00 20.00 H new ATOM 0 HE3 TRP A 14 -6.730 -2.605 -10.700 1.00 20.00 H new ATOM 0 HZ2 TRP A 14 -9.752 0.532 -8.419 1.00 20.00 H new ATOM 0 HZ3 TRP A 14 -8.938 -3.369 -9.937 1.00 20.00 H new ATOM 0 HH2 TRP A 14 -10.451 -1.798 -8.796 1.00 20.00 H new ATOM 210 N SER A 15 -2.187 -1.916 -11.498 1.00 20.00 N ATOM 211 CA SER A 15 -1.293 -3.070 -11.790 1.00 20.00 C ATOM 212 C SER A 15 -0.028 -3.021 -10.927 1.00 20.00 C ATOM 213 O SER A 15 0.412 -4.030 -10.415 1.00 20.00 O ATOM 214 CB SER A 15 -0.919 -3.039 -13.276 1.00 20.00 C ATOM 215 OG SER A 15 -2.181 -3.057 -13.924 1.00 20.00 O ATOM 0 H SER A 15 -2.409 -1.313 -12.290 1.00 20.00 H new ATOM 0 HA SER A 15 -1.818 -3.996 -11.555 1.00 20.00 H new ATOM 0 HB2 SER A 15 -0.348 -2.146 -13.530 1.00 20.00 H new ATOM 0 HB3 SER A 15 -0.309 -3.898 -13.557 1.00 20.00 H new ATOM 0 HG SER A 15 -2.050 -3.038 -14.895 1.00 20.00 H new ATOM 221 N VAL A 16 0.532 -1.855 -10.766 1.00 20.00 N ATOM 222 CA VAL A 16 1.763 -1.770 -9.934 1.00 20.00 C ATOM 223 C VAL A 16 1.477 -2.320 -8.532 1.00 20.00 C ATOM 224 O VAL A 16 2.122 -3.234 -8.064 1.00 20.00 O ATOM 225 CB VAL A 16 2.195 -0.300 -9.869 1.00 20.00 C ATOM 226 CG1 VAL A 16 3.427 -0.188 -8.969 1.00 20.00 C ATOM 227 CG2 VAL A 16 2.581 0.171 -11.279 1.00 20.00 C ATOM 0 H VAL A 16 0.200 -0.976 -11.164 1.00 20.00 H new ATOM 0 HA VAL A 16 2.565 -2.365 -10.370 1.00 20.00 H new ATOM 0 HB VAL A 16 1.380 0.309 -9.478 1.00 20.00 H new ATOM 0 HG11 VAL A 16 3.744 0.853 -8.915 1.00 20.00 H new ATOM 0 HG12 VAL A 16 3.181 -0.545 -7.969 1.00 20.00 H new ATOM 0 HG13 VAL A 16 4.235 -0.792 -9.381 1.00 20.00 H new ATOM 0 HG21 VAL A 16 2.890 1.216 -11.242 1.00 20.00 H new ATOM 0 HG22 VAL A 16 3.404 -0.437 -11.653 1.00 20.00 H new ATOM 0 HG23 VAL A 16 1.723 0.069 -11.944 1.00 20.00 H new ATOM 237 N CYS A 17 0.495 -1.746 -7.906 1.00 20.00 N ATOM 238 CA CYS A 17 0.098 -2.162 -6.539 1.00 20.00 C ATOM 239 C CYS A 17 -0.161 -3.657 -6.394 1.00 20.00 C ATOM 240 O CYS A 17 0.477 -4.298 -5.586 1.00 20.00 O ATOM 241 CB CYS A 17 -1.163 -1.397 -6.145 1.00 20.00 C ATOM 242 SG CYS A 17 -1.056 0.406 -6.216 1.00 20.00 S ATOM 0 H CYS A 17 -0.063 -0.986 -8.295 1.00 20.00 H new ATOM 0 HA CYS A 17 0.938 -1.932 -5.883 1.00 20.00 H new ATOM 0 HB2 CYS A 17 -1.976 -1.718 -6.796 1.00 20.00 H new ATOM 0 HB3 CYS A 17 -1.435 -1.685 -5.129 1.00 20.00 H new ATOM 247 N GLN A 18 -1.070 -4.179 -7.171 1.00 20.00 N ATOM 248 CA GLN A 18 -1.371 -5.633 -7.062 1.00 20.00 C ATOM 249 C GLN A 18 -0.151 -6.522 -7.310 1.00 20.00 C ATOM 250 O GLN A 18 -0.027 -7.570 -6.709 1.00 20.00 O ATOM 251 CB GLN A 18 -2.519 -5.944 -8.061 1.00 20.00 C ATOM 252 CG GLN A 18 -2.056 -6.155 -9.505 1.00 20.00 C ATOM 253 CD GLN A 18 -1.589 -7.601 -9.697 1.00 20.00 C ATOM 254 OE1 GLN A 18 -0.500 -7.859 -10.169 1.00 20.00 O ATOM 255 NE2 GLN A 18 -2.391 -8.567 -9.344 1.00 20.00 N ATOM 0 H GLN A 18 -1.611 -3.668 -7.869 1.00 20.00 H new ATOM 0 HA GLN A 18 -1.674 -5.860 -6.040 1.00 20.00 H new ATOM 0 HB2 GLN A 18 -3.045 -6.838 -7.726 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -3.237 -5.124 -8.038 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -2.871 -5.933 -10.194 1.00 20.00 H new ATOM 0 HG3 GLN A 18 -1.244 -5.467 -9.740 1.00 20.00 H new ATOM 0 HE21 GLN A 18 -3.306 -8.351 -8.948 1.00 20.00 H new ATOM 0 HE22 GLN A 18 -2.104 -9.538 -9.464 1.00 20.00 H new ATOM 264 N ARG A 19 0.725 -6.110 -8.182 1.00 20.00 N ATOM 265 CA ARG A 19 1.924 -6.954 -8.435 1.00 20.00 C ATOM 266 C ARG A 19 2.902 -6.891 -7.257 1.00 20.00 C ATOM 267 O ARG A 19 3.343 -7.904 -6.752 1.00 20.00 O ATOM 268 CB ARG A 19 2.611 -6.457 -9.703 1.00 20.00 C ATOM 269 CG ARG A 19 3.862 -7.297 -9.941 1.00 20.00 C ATOM 270 CD ARG A 19 4.440 -6.897 -11.283 1.00 20.00 C ATOM 271 NE ARG A 19 5.673 -7.705 -11.503 1.00 20.00 N ATOM 272 CZ ARG A 19 6.250 -7.697 -12.673 1.00 20.00 C ATOM 273 NH1 ARG A 19 5.733 -6.978 -13.634 1.00 20.00 N ATOM 274 NH2 ARG A 19 7.328 -8.414 -12.840 1.00 20.00 N ATOM 0 H ARG A 19 0.666 -5.245 -8.720 1.00 20.00 H new ATOM 0 HA ARG A 19 1.610 -7.991 -8.554 1.00 20.00 H new ATOM 0 HB2 ARG A 19 1.935 -6.535 -10.555 1.00 20.00 H new ATOM 0 HB3 ARG A 19 2.876 -5.404 -9.602 1.00 20.00 H new ATOM 0 HG2 ARG A 19 4.590 -7.131 -9.147 1.00 20.00 H new ATOM 0 HG3 ARG A 19 3.616 -8.359 -9.932 1.00 20.00 H new ATOM 0 HD2 ARG A 19 3.718 -7.076 -12.079 1.00 20.00 H new ATOM 0 HD3 ARG A 19 4.673 -5.832 -11.297 1.00 20.00 H new ATOM 0 HE ARG A 19 6.064 -8.261 -10.743 1.00 20.00 H new ATOM 0 HH11 ARG A 19 4.888 -6.432 -13.465 1.00 20.00 H new ATOM 0 HH12 ARG A 19 6.174 -6.963 -14.554 1.00 20.00 H new ATOM 0 HH21 ARG A 19 7.700 -8.963 -12.065 1.00 20.00 H new ATOM 0 HH22 ARG A 19 7.798 -8.425 -13.745 1.00 20.00 H new ATOM 288 N LEU A 20 3.208 -5.687 -6.859 1.00 20.00 N ATOM 289 CA LEU A 20 4.153 -5.458 -5.725 1.00 20.00 C ATOM 290 C LEU A 20 3.693 -5.993 -4.370 1.00 20.00 C ATOM 291 O LEU A 20 4.438 -6.661 -3.682 1.00 20.00 O ATOM 292 CB LEU A 20 4.409 -3.954 -5.569 1.00 20.00 C ATOM 293 CG LEU A 20 5.599 -3.499 -6.406 1.00 20.00 C ATOM 294 CD1 LEU A 20 5.365 -3.792 -7.897 1.00 20.00 C ATOM 295 CD2 LEU A 20 5.763 -1.981 -6.225 1.00 20.00 C ATOM 0 H LEU A 20 2.837 -4.835 -7.279 1.00 20.00 H new ATOM 0 HA LEU A 20 5.050 -6.016 -5.993 1.00 20.00 H new ATOM 0 HB2 LEU A 20 3.519 -3.400 -5.868 1.00 20.00 H new ATOM 0 HB3 LEU A 20 4.591 -3.722 -4.520 1.00 20.00 H new ATOM 0 HG LEU A 20 6.490 -4.036 -6.079 1.00 20.00 H new ATOM 0 HD11 LEU A 20 6.228 -3.458 -8.473 1.00 20.00 H new ATOM 0 HD12 LEU A 20 5.226 -4.864 -8.040 1.00 20.00 H new ATOM 0 HD13 LEU A 20 4.475 -3.262 -8.237 1.00 20.00 H new ATOM 0 HD21 LEU A 20 6.610 -1.634 -6.816 1.00 20.00 H new ATOM 0 HD22 LEU A 20 4.857 -1.475 -6.557 1.00 20.00 H new ATOM 0 HD23 LEU A 20 5.938 -1.757 -5.173 1.00 20.00 H new ATOM 307 N HIS A 21 2.471 -5.678 -4.032 1.00 20.00 N ATOM 308 CA HIS A 21 1.884 -6.120 -2.733 1.00 20.00 C ATOM 309 C HIS A 21 0.570 -6.839 -3.007 1.00 20.00 C ATOM 310 O HIS A 21 0.104 -6.859 -4.127 1.00 20.00 O ATOM 311 CB HIS A 21 1.641 -4.882 -1.888 1.00 20.00 C ATOM 312 CG HIS A 21 2.900 -4.029 -2.005 1.00 20.00 C ATOM 313 ND1 HIS A 21 4.093 -4.460 -1.768 1.00 20.00 N ATOM 314 CD2 HIS A 21 3.074 -2.704 -2.373 1.00 20.00 C ATOM 315 CE1 HIS A 21 4.944 -3.505 -1.966 1.00 20.00 C ATOM 316 NE2 HIS A 21 4.355 -2.397 -2.342 1.00 20.00 N ATOM 0 H HIS A 21 1.843 -5.122 -4.613 1.00 20.00 H new ATOM 0 HA HIS A 21 2.554 -6.800 -2.207 1.00 20.00 H new ATOM 0 HB2 HIS A 21 0.767 -4.335 -2.242 1.00 20.00 H new ATOM 0 HB3 HIS A 21 1.449 -5.152 -0.849 1.00 20.00 H new ATOM 0 HD2 HIS A 21 2.279 -2.025 -2.644 1.00 20.00 H new ATOM 0 HE1 HIS A 21 6.011 -3.609 -1.837 1.00 20.00 H new ATOM 0 HE2 HIS A 21 4.789 -1.500 -2.561 1.00 20.00 H new ATOM 324 N ASN A 22 0.009 -7.409 -1.976 1.00 20.00 N ATOM 325 CA ASN A 22 -1.281 -8.131 -2.151 1.00 20.00 C ATOM 326 C ASN A 22 -2.404 -7.098 -2.111 1.00 20.00 C ATOM 327 O ASN A 22 -3.131 -6.984 -1.145 1.00 20.00 O ATOM 328 CB ASN A 22 -1.458 -9.137 -1.017 1.00 20.00 C ATOM 329 CG ASN A 22 -2.783 -9.875 -1.219 1.00 20.00 C ATOM 330 OD1 ASN A 22 -3.012 -10.504 -2.233 1.00 20.00 O ATOM 331 ND2 ASN A 22 -3.681 -9.818 -0.275 1.00 20.00 N ATOM 0 H ASN A 22 0.385 -7.406 -1.028 1.00 20.00 H new ATOM 0 HA ASN A 22 -1.297 -8.668 -3.099 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -0.629 -9.845 -1.007 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -1.453 -8.626 -0.054 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -4.572 -10.301 -0.389 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -3.492 -9.291 0.578 1.00 20.00 H new ATOM 338 N THR A 23 -2.505 -6.366 -3.183 1.00 20.00 N ATOM 339 CA THR A 23 -3.552 -5.319 -3.287 1.00 20.00 C ATOM 340 C THR A 23 -4.127 -5.374 -4.688 1.00 20.00 C ATOM 341 O THR A 23 -3.903 -6.315 -5.421 1.00 20.00 O ATOM 342 CB THR A 23 -2.930 -3.947 -3.052 1.00 20.00 C ATOM 343 OG1 THR A 23 -1.926 -3.875 -4.050 1.00 20.00 O ATOM 344 CG2 THR A 23 -2.149 -3.898 -1.750 1.00 20.00 C ATOM 0 H THR A 23 -1.899 -6.451 -3.999 1.00 20.00 H new ATOM 0 HA THR A 23 -4.331 -5.487 -2.544 1.00 20.00 H new ATOM 0 HB THR A 23 -3.700 -3.175 -3.051 1.00 20.00 H new ATOM 0 HG1 THR A 23 -1.187 -3.315 -3.731 1.00 20.00 H new ATOM 0 HG21 THR A 23 -1.722 -2.904 -1.619 1.00 20.00 H new ATOM 0 HG22 THR A 23 -2.816 -4.118 -0.917 1.00 20.00 H new ATOM 0 HG23 THR A 23 -1.348 -4.637 -1.778 1.00 20.00 H new ATOM 352 N SER A 24 -4.851 -4.339 -4.992 1.00 20.00 N ATOM 353 CA SER A 24 -5.501 -4.206 -6.332 1.00 20.00 C ATOM 354 C SER A 24 -5.935 -2.758 -6.482 1.00 20.00 C ATOM 355 O SER A 24 -5.694 -2.101 -7.477 1.00 20.00 O ATOM 356 CB SER A 24 -6.756 -5.074 -6.449 1.00 20.00 C ATOM 357 OG SER A 24 -6.320 -6.411 -6.272 1.00 20.00 O ATOM 0 H SER A 24 -5.027 -3.560 -4.358 1.00 20.00 H new ATOM 0 HA SER A 24 -4.790 -4.521 -7.096 1.00 20.00 H new ATOM 0 HB2 SER A 24 -7.493 -4.800 -5.694 1.00 20.00 H new ATOM 0 HB3 SER A 24 -7.232 -4.944 -7.421 1.00 20.00 H new ATOM 0 HG SER A 24 -5.341 -6.444 -6.310 1.00 20.00 H new ATOM 363 N ARG A 25 -6.580 -2.323 -5.440 1.00 20.00 N ATOM 364 CA ARG A 25 -7.091 -0.936 -5.391 1.00 20.00 C ATOM 365 C ARG A 25 -5.956 0.073 -5.301 1.00 20.00 C ATOM 366 O ARG A 25 -5.082 -0.008 -4.461 1.00 20.00 O ATOM 367 CB ARG A 25 -8.011 -0.846 -4.188 1.00 20.00 C ATOM 368 CG ARG A 25 -9.282 -1.607 -4.577 1.00 20.00 C ATOM 369 CD ARG A 25 -10.160 -1.821 -3.351 1.00 20.00 C ATOM 370 NE ARG A 25 -9.488 -2.825 -2.477 1.00 20.00 N ATOM 371 CZ ARG A 25 -10.084 -3.245 -1.394 1.00 20.00 C ATOM 372 NH1 ARG A 25 -11.264 -2.777 -1.092 1.00 20.00 N ATOM 373 NH2 ARG A 25 -9.476 -4.125 -0.645 1.00 20.00 N ATOM 0 H ARG A 25 -6.776 -2.881 -4.609 1.00 20.00 H new ATOM 0 HA ARG A 25 -7.633 -0.696 -6.306 1.00 20.00 H new ATOM 0 HB2 ARG A 25 -7.546 -1.287 -3.306 1.00 20.00 H new ATOM 0 HB3 ARG A 25 -8.236 0.192 -3.945 1.00 20.00 H new ATOM 0 HG2 ARG A 25 -9.832 -1.049 -5.335 1.00 20.00 H new ATOM 0 HG3 ARG A 25 -9.019 -2.569 -5.018 1.00 20.00 H new ATOM 0 HD2 ARG A 25 -10.302 -0.883 -2.815 1.00 20.00 H new ATOM 0 HD3 ARG A 25 -11.149 -2.173 -3.646 1.00 20.00 H new ATOM 0 HE ARG A 25 -8.565 -3.183 -2.725 1.00 20.00 H new ATOM 0 HH11 ARG A 25 -11.711 -2.090 -1.700 1.00 20.00 H new ATOM 0 HH12 ARG A 25 -11.739 -3.098 -0.248 1.00 20.00 H new ATOM 0 HH21 ARG A 25 -8.554 -4.471 -0.910 1.00 20.00 H new ATOM 0 HH22 ARG A 25 -9.923 -4.467 0.206 1.00 20.00 H new ATOM 387 N GLY A 26 -6.020 1.012 -6.201 1.00 20.00 N ATOM 388 CA GLY A 26 -4.981 2.067 -6.238 1.00 20.00 C ATOM 389 C GLY A 26 -5.581 3.343 -6.818 1.00 20.00 C ATOM 390 O GLY A 26 -6.592 3.336 -7.489 1.00 20.00 O ATOM 0 H GLY A 26 -6.748 1.092 -6.911 1.00 20.00 H new ATOM 0 HA2 GLY A 26 -4.600 2.254 -5.234 1.00 20.00 H new ATOM 0 HA3 GLY A 26 -4.136 1.740 -6.844 1.00 20.00 H new ATOM 394 N LYS A 27 -4.917 4.415 -6.521 1.00 20.00 N ATOM 395 CA LYS A 27 -5.350 5.751 -6.996 1.00 20.00 C ATOM 396 C LYS A 27 -4.147 6.669 -6.900 1.00 20.00 C ATOM 397 O LYS A 27 -3.353 6.541 -5.993 1.00 20.00 O ATOM 398 CB LYS A 27 -6.488 6.256 -6.112 1.00 20.00 C ATOM 399 CG LYS A 27 -6.155 5.974 -4.636 1.00 20.00 C ATOM 400 CD LYS A 27 -7.297 6.492 -3.771 1.00 20.00 C ATOM 401 CE LYS A 27 -7.192 8.018 -3.639 1.00 20.00 C ATOM 402 NZ LYS A 27 -5.997 8.367 -2.818 1.00 20.00 N ATOM 0 H LYS A 27 -4.069 4.422 -5.954 1.00 20.00 H new ATOM 0 HA LYS A 27 -5.713 5.714 -8.023 1.00 20.00 H new ATOM 0 HB2 LYS A 27 -6.635 7.325 -6.265 1.00 20.00 H new ATOM 0 HB3 LYS A 27 -7.421 5.764 -6.386 1.00 20.00 H new ATOM 0 HG2 LYS A 27 -6.016 4.905 -4.478 1.00 20.00 H new ATOM 0 HG3 LYS A 27 -5.220 6.462 -4.360 1.00 20.00 H new ATOM 0 HD2 LYS A 27 -8.255 6.220 -4.215 1.00 20.00 H new ATOM 0 HD3 LYS A 27 -7.259 6.028 -2.785 1.00 20.00 H new ATOM 0 HE2 LYS A 27 -7.114 8.474 -4.626 1.00 20.00 H new ATOM 0 HE3 LYS A 27 -8.094 8.416 -3.174 1.00 20.00 H new ATOM 0 HZ1 LYS A 27 -6.220 9.179 -2.208 1.00 20.00 H new ATOM 0 HZ2 LYS A 27 -5.731 7.553 -2.228 1.00 20.00 H new ATOM 0 HZ3 LYS A 27 -5.205 8.613 -3.445 1.00 20.00 H new ATOM 416 N CYS A 28 -4.036 7.570 -7.832 1.00 20.00 N ATOM 417 CA CYS A 28 -2.874 8.501 -7.802 1.00 20.00 C ATOM 418 C CYS A 28 -3.168 9.920 -7.317 1.00 20.00 C ATOM 419 O CYS A 28 -4.277 10.414 -7.382 1.00 20.00 O ATOM 420 CB CYS A 28 -2.303 8.540 -9.209 1.00 20.00 C ATOM 421 SG CYS A 28 -0.835 9.535 -9.548 1.00 20.00 S ATOM 0 H CYS A 28 -4.689 7.703 -8.604 1.00 20.00 H new ATOM 0 HA CYS A 28 -2.173 8.114 -7.063 1.00 20.00 H new ATOM 0 HB2 CYS A 28 -2.075 7.514 -9.497 1.00 20.00 H new ATOM 0 HB3 CYS A 28 -3.094 8.889 -9.873 1.00 20.00 H new ATOM 426 N MET A 29 -2.097 10.499 -6.842 1.00 20.00 N ATOM 427 CA MET A 29 -2.052 11.879 -6.301 1.00 20.00 C ATOM 428 C MET A 29 -0.986 12.552 -7.170 1.00 20.00 C ATOM 429 O MET A 29 -0.063 11.889 -7.607 1.00 20.00 O ATOM 430 CB MET A 29 -1.609 11.836 -4.847 1.00 20.00 C ATOM 431 CG MET A 29 -1.483 13.264 -4.320 1.00 20.00 C ATOM 432 SD MET A 29 -2.988 14.266 -4.313 1.00 20.00 S ATOM 433 CE MET A 29 -3.537 13.758 -2.666 1.00 20.00 C ATOM 0 H MET A 29 -1.192 10.030 -6.809 1.00 20.00 H new ATOM 0 HA MET A 29 -3.010 12.399 -6.325 1.00 20.00 H new ATOM 0 HB2 MET A 29 -2.330 11.277 -4.251 1.00 20.00 H new ATOM 0 HB3 MET A 29 -0.654 11.318 -4.760 1.00 20.00 H new ATOM 0 HG2 MET A 29 -1.101 13.217 -3.300 1.00 20.00 H new ATOM 0 HG3 MET A 29 -0.733 13.782 -4.918 1.00 20.00 H new ATOM 0 HE1 MET A 29 -4.476 14.257 -2.425 1.00 20.00 H new ATOM 0 HE2 MET A 29 -3.686 12.678 -2.649 1.00 20.00 H new ATOM 0 HE3 MET A 29 -2.781 14.032 -1.930 1.00 20.00 H new ATOM 443 N ASN A 30 -1.140 13.835 -7.369 1.00 20.00 N ATOM 444 CA ASN A 30 -0.184 14.623 -8.204 1.00 20.00 C ATOM 445 C ASN A 30 1.275 14.262 -7.920 1.00 20.00 C ATOM 446 O ASN A 30 2.114 14.337 -8.798 1.00 20.00 O ATOM 447 CB ASN A 30 -0.392 16.107 -7.922 1.00 20.00 C ATOM 448 CG ASN A 30 -1.813 16.528 -8.309 1.00 20.00 C ATOM 449 OD1 ASN A 30 -2.794 16.008 -7.815 1.00 20.00 O ATOM 450 ND2 ASN A 30 -1.966 17.474 -9.194 1.00 20.00 N ATOM 0 H ASN A 30 -1.907 14.383 -6.978 1.00 20.00 H new ATOM 0 HA ASN A 30 -0.384 14.387 -9.249 1.00 20.00 H new ATOM 0 HB2 ASN A 30 -0.220 16.311 -6.865 1.00 20.00 H new ATOM 0 HB3 ASN A 30 0.334 16.696 -8.482 1.00 20.00 H new ATOM 0 HD21 ASN A 30 -2.903 17.771 -9.466 1.00 20.00 H new ATOM 0 HD22 ASN A 30 -1.149 17.916 -9.614 1.00 20.00 H new ATOM 457 N LYS A 31 1.547 13.878 -6.705 1.00 20.00 N ATOM 458 CA LYS A 31 2.941 13.506 -6.368 1.00 20.00 C ATOM 459 C LYS A 31 3.291 12.150 -6.969 1.00 20.00 C ATOM 460 O LYS A 31 4.288 12.018 -7.650 1.00 20.00 O ATOM 461 CB LYS A 31 3.088 13.455 -4.853 1.00 20.00 C ATOM 462 CG LYS A 31 3.189 14.890 -4.364 1.00 20.00 C ATOM 463 CD LYS A 31 3.253 14.897 -2.839 1.00 20.00 C ATOM 464 CE LYS A 31 3.580 16.320 -2.372 1.00 20.00 C ATOM 465 NZ LYS A 31 4.960 16.679 -2.812 1.00 20.00 N ATOM 0 H LYS A 31 0.873 13.807 -5.943 1.00 20.00 H new ATOM 0 HA LYS A 31 3.622 14.250 -6.781 1.00 20.00 H new ATOM 0 HB2 LYS A 31 2.233 12.953 -4.400 1.00 20.00 H new ATOM 0 HB3 LYS A 31 3.976 12.889 -4.571 1.00 20.00 H new ATOM 0 HG2 LYS A 31 4.077 15.367 -4.779 1.00 20.00 H new ATOM 0 HG3 LYS A 31 2.329 15.465 -4.706 1.00 20.00 H new ATOM 0 HD2 LYS A 31 2.302 14.570 -2.419 1.00 20.00 H new ATOM 0 HD3 LYS A 31 4.014 14.199 -2.489 1.00 20.00 H new ATOM 0 HE2 LYS A 31 2.859 17.025 -2.785 1.00 20.00 H new ATOM 0 HE3 LYS A 31 3.503 16.385 -1.287 1.00 20.00 H new ATOM 0 HZ1 LYS A 31 5.365 17.373 -2.152 1.00 20.00 H new ATOM 0 HZ2 LYS A 31 5.554 15.825 -2.825 1.00 20.00 H new ATOM 0 HZ3 LYS A 31 4.924 17.090 -3.767 1.00 20.00 H new ATOM 479 N LYS A 32 2.465 11.169 -6.715 1.00 20.00 N ATOM 480 CA LYS A 32 2.763 9.816 -7.271 1.00 20.00 C ATOM 481 C LYS A 32 1.523 8.951 -7.259 1.00 20.00 C ATOM 482 O LYS A 32 0.474 9.358 -6.817 1.00 20.00 O ATOM 483 CB LYS A 32 3.861 9.108 -6.444 1.00 20.00 C ATOM 484 CG LYS A 32 5.184 9.096 -7.242 1.00 20.00 C ATOM 485 CD LYS A 32 6.235 9.843 -6.436 1.00 20.00 C ATOM 486 CE LYS A 32 7.464 10.024 -7.322 1.00 20.00 C ATOM 487 NZ LYS A 32 8.497 10.800 -6.581 1.00 20.00 N ATOM 0 H LYS A 32 1.614 11.242 -6.158 1.00 20.00 H new ATOM 0 HA LYS A 32 3.109 9.954 -8.295 1.00 20.00 H new ATOM 0 HB2 LYS A 32 4.003 9.622 -5.493 1.00 20.00 H new ATOM 0 HB3 LYS A 32 3.555 8.088 -6.212 1.00 20.00 H new ATOM 0 HG2 LYS A 32 5.506 8.071 -7.428 1.00 20.00 H new ATOM 0 HG3 LYS A 32 5.045 9.568 -8.215 1.00 20.00 H new ATOM 0 HD2 LYS A 32 5.852 10.811 -6.113 1.00 20.00 H new ATOM 0 HD3 LYS A 32 6.493 9.286 -5.535 1.00 20.00 H new ATOM 0 HE2 LYS A 32 7.863 9.052 -7.613 1.00 20.00 H new ATOM 0 HE3 LYS A 32 7.191 10.545 -8.240 1.00 20.00 H new ATOM 0 HZ1 LYS A 32 9.336 10.925 -7.183 1.00 20.00 H new ATOM 0 HZ2 LYS A 32 8.113 11.732 -6.324 1.00 20.00 H new ATOM 0 HZ3 LYS A 32 8.764 10.286 -5.717 1.00 20.00 H new ATOM 501 N CYS A 33 1.666 7.760 -7.748 1.00 20.00 N ATOM 502 CA CYS A 33 0.520 6.836 -7.781 1.00 20.00 C ATOM 503 C CYS A 33 0.572 6.315 -6.339 1.00 20.00 C ATOM 504 O CYS A 33 1.630 6.285 -5.741 1.00 20.00 O ATOM 505 CB CYS A 33 0.808 5.735 -8.785 1.00 20.00 C ATOM 506 SG CYS A 33 -0.429 5.410 -10.064 1.00 20.00 S ATOM 0 H CYS A 33 2.536 7.387 -8.128 1.00 20.00 H new ATOM 0 HA CYS A 33 -0.443 7.257 -8.070 1.00 20.00 H new ATOM 0 HB2 CYS A 33 1.748 5.974 -9.282 1.00 20.00 H new ATOM 0 HB3 CYS A 33 0.966 4.810 -8.231 1.00 20.00 H new ATOM 511 N ARG A 34 -0.543 5.922 -5.802 1.00 20.00 N ATOM 512 CA ARG A 34 -0.534 5.411 -4.399 1.00 20.00 C ATOM 513 C ARG A 34 -1.433 4.192 -4.339 1.00 20.00 C ATOM 514 O ARG A 34 -2.392 4.097 -5.074 1.00 20.00 O ATOM 515 CB ARG A 34 -1.044 6.531 -3.488 1.00 20.00 C ATOM 516 CG ARG A 34 -1.186 6.031 -2.040 1.00 20.00 C ATOM 517 CD ARG A 34 -1.500 7.221 -1.114 1.00 20.00 C ATOM 518 NE ARG A 34 -2.366 8.194 -1.845 1.00 20.00 N ATOM 519 CZ ARG A 34 -3.123 9.040 -1.201 1.00 20.00 C ATOM 520 NH1 ARG A 34 -3.135 9.044 0.106 1.00 20.00 N ATOM 521 NH2 ARG A 34 -3.849 9.863 -1.908 1.00 20.00 N ATOM 0 H ARG A 34 -1.453 5.930 -6.263 1.00 20.00 H new ATOM 0 HA ARG A 34 0.465 5.122 -4.072 1.00 20.00 H new ATOM 0 HB2 ARG A 34 -0.355 7.375 -3.521 1.00 20.00 H new ATOM 0 HB3 ARG A 34 -2.007 6.891 -3.850 1.00 20.00 H new ATOM 0 HG2 ARG A 34 -1.981 5.288 -1.977 1.00 20.00 H new ATOM 0 HG3 ARG A 34 -0.266 5.541 -1.721 1.00 20.00 H new ATOM 0 HD2 ARG A 34 -2.004 6.873 -0.212 1.00 20.00 H new ATOM 0 HD3 ARG A 34 -0.576 7.705 -0.797 1.00 20.00 H new ATOM 0 HE ARG A 34 -2.366 8.197 -2.865 1.00 20.00 H new ATOM 0 HH11 ARG A 34 -2.552 8.386 0.623 1.00 20.00 H new ATOM 0 HH12 ARG A 34 -3.727 9.705 0.609 1.00 20.00 H new ATOM 0 HH21 ARG A 34 -3.812 9.830 -2.927 1.00 20.00 H new ATOM 0 HH22 ARG A 34 -4.454 10.539 -1.442 1.00 20.00 H new ATOM 535 N CYS A 35 -1.098 3.295 -3.456 1.00 20.00 N ATOM 536 CA CYS A 35 -1.904 2.057 -3.317 1.00 20.00 C ATOM 537 C CYS A 35 -2.712 2.059 -2.040 1.00 20.00 C ATOM 538 O CYS A 35 -2.387 2.737 -1.088 1.00 20.00 O ATOM 539 CB CYS A 35 -0.968 0.877 -3.313 1.00 20.00 C ATOM 540 SG CYS A 35 0.196 0.812 -4.689 1.00 20.00 S ATOM 0 H CYS A 35 -0.300 3.368 -2.825 1.00 20.00 H new ATOM 0 HA CYS A 35 -2.602 1.999 -4.152 1.00 20.00 H new ATOM 0 HB2 CYS A 35 -0.403 0.885 -2.381 1.00 20.00 H new ATOM 0 HB3 CYS A 35 -1.562 -0.037 -3.318 1.00 20.00 H new ATOM 545 N TYR A 36 -3.751 1.279 -2.086 1.00 20.00 N ATOM 546 CA TYR A 36 -4.664 1.139 -0.930 1.00 20.00 C ATOM 547 C TYR A 36 -4.986 -0.334 -0.780 1.00 20.00 C ATOM 548 O TYR A 36 -4.921 -1.086 -1.733 1.00 20.00 O ATOM 549 CB TYR A 36 -5.928 1.929 -1.195 1.00 20.00 C ATOM 550 CG TYR A 36 -5.664 3.350 -0.723 1.00 20.00 C ATOM 551 CD1 TYR A 36 -5.110 4.307 -1.551 1.00 20.00 C ATOM 552 CD2 TYR A 36 -5.983 3.677 0.575 1.00 20.00 C ATOM 553 CE1 TYR A 36 -4.879 5.581 -1.072 1.00 20.00 C ATOM 554 CE2 TYR A 36 -5.753 4.945 1.051 1.00 20.00 C ATOM 555 CZ TYR A 36 -5.201 5.904 0.232 1.00 20.00 C ATOM 556 OH TYR A 36 -4.972 7.172 0.727 1.00 20.00 O ATOM 0 H TYR A 36 -4.009 0.720 -2.899 1.00 20.00 H new ATOM 0 HA TYR A 36 -4.205 1.518 -0.017 1.00 20.00 H new ATOM 0 HB2 TYR A 36 -6.178 1.914 -2.256 1.00 20.00 H new ATOM 0 HB3 TYR A 36 -6.774 1.495 -0.662 1.00 20.00 H new ATOM 0 HD1 TYR A 36 -4.858 4.059 -2.571 1.00 20.00 H new ATOM 0 HD2 TYR A 36 -6.417 2.931 1.224 1.00 20.00 H new ATOM 0 HE1 TYR A 36 -4.445 6.328 -1.719 1.00 20.00 H new ATOM 0 HE2 TYR A 36 -6.006 5.190 2.072 1.00 20.00 H new ATOM 0 HH TYR A 36 -5.262 7.215 1.662 1.00 20.00 H new ATOM 566 N SER A 37 -5.320 -0.700 0.423 1.00 20.00 N ATOM 567 CA SER A 37 -5.656 -2.120 0.684 1.00 20.00 C ATOM 568 C SER A 37 -6.915 -2.445 -0.119 1.00 20.00 C ATOM 569 O SER A 37 -7.959 -1.976 0.302 1.00 20.00 O ATOM 570 CB SER A 37 -5.889 -2.281 2.188 1.00 20.00 C ATOM 571 OG SER A 37 -4.669 -1.816 2.748 1.00 20.00 O ATOM 572 OXT SER A 37 -6.758 -3.139 -1.111 1.00 20.00 O ATOM 0 H SER A 37 -5.374 -0.080 1.231 1.00 20.00 H new ATOM 0 HA SER A 37 -4.859 -2.801 0.385 1.00 20.00 H new ATOM 0 HB2 SER A 37 -6.741 -1.693 2.530 1.00 20.00 H new ATOM 0 HB3 SER A 37 -6.088 -3.318 2.458 1.00 20.00 H new ATOM 0 HG SER A 37 -4.714 -1.876 3.725 1.00 20.00 H new TER 578 SER A 37