USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 288 hydrogens (20 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 NoAdj-H: A 13 ABA HN2 : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 13 ABA H : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 33 ABA HN2 : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD NoAdj-H: A 33 ABA H : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD Set 1.1: A 10 SER OG : rot 50:sc= 0.00992 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000584) USER MOD Set 2.1: A 1 PCA N :NH3+ -113:sc= 0.00362 (180deg=0) USER MOD Set 2.2: A 21 HIS : no HD1:sc= -0.188 X(o=-0.18,f=-0.15) USER MOD Single : A 3 THR OG1 : rot -35:sc= 0.395 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0409 X(o=-0.041,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.42) USER MOD Single : A 23 THR OG1 : rot -159:sc= 0.336 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.155 K(o=0.15,f=-2.6!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -3.304 -8.195 -4.312 1.00 0.00 N HETATM 2 CA PCA A 1 -2.870 -7.458 -3.159 1.00 0.00 C HETATM 3 CB PCA A 1 -2.947 -8.487 -2.004 1.00 0.00 C HETATM 4 CG PCA A 1 -3.046 -9.873 -2.666 1.00 0.00 C HETATM 5 CD PCA A 1 -3.490 -9.511 -4.051 1.00 0.00 C HETATM 6 OE PCA A 1 -3.953 -10.326 -4.846 1.00 0.00 O HETATM 7 C PCA A 1 -1.493 -6.875 -3.398 1.00 0.00 C HETATM 8 O PCA A 1 -0.576 -7.055 -2.598 1.00 0.00 O HETATM 0 H2 PCA A 1 -4.113 -7.710 -4.750 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.482 -6.588 -2.923 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -2.065 -8.423 -1.367 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -3.813 -8.296 -1.370 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.090 -10.397 -2.665 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -3.764 -10.519 -2.161 1.00 0.00 H new ATOM 15 N PHE A 2 -1.340 -6.137 -4.528 1.00 0.00 N ATOM 16 CA PHE A 2 -0.152 -5.409 -4.899 1.00 0.00 C ATOM 17 C PHE A 2 -0.658 -4.217 -5.664 1.00 0.00 C ATOM 18 O PHE A 2 -1.530 -4.346 -6.524 1.00 0.00 O ATOM 19 CB PHE A 2 0.807 -6.229 -5.809 1.00 0.00 C ATOM 20 CG PHE A 2 1.584 -7.217 -4.982 1.00 0.00 C ATOM 21 CD1 PHE A 2 2.611 -6.770 -4.131 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.275 -8.588 -5.014 1.00 0.00 C ATOM 23 CE1 PHE A 2 3.307 -7.673 -3.318 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.967 -9.493 -4.200 1.00 0.00 C ATOM 25 CZ PHE A 2 2.983 -9.035 -3.352 1.00 0.00 C ATOM 0 H PHE A 2 -2.086 -6.045 -5.217 1.00 0.00 H new ATOM 0 HA PHE A 2 0.426 -5.155 -4.011 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.235 -6.754 -6.574 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.492 -5.558 -6.327 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.865 -5.721 -4.104 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.497 -8.946 -5.672 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.092 -7.320 -2.666 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.717 -10.543 -4.226 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.517 -9.733 -2.724 1.00 0.00 H new ATOM 35 N THR A 3 -0.089 -3.014 -5.362 1.00 0.00 N ATOM 36 CA THR A 3 -0.385 -1.742 -6.004 1.00 0.00 C ATOM 37 C THR A 3 0.882 -1.346 -6.765 1.00 0.00 C ATOM 38 O THR A 3 1.933 -1.964 -6.598 1.00 0.00 O ATOM 39 CB THR A 3 -1.004 -0.675 -5.042 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.149 0.377 -4.606 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.606 -1.337 -3.777 1.00 0.00 C ATOM 0 H THR A 3 0.616 -2.924 -4.630 1.00 0.00 H new ATOM 0 HA THR A 3 -1.201 -1.828 -6.721 1.00 0.00 H new ATOM 0 HB THR A 3 -1.762 -0.213 -5.675 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.762 0.033 -4.493 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.028 -0.568 -3.130 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.390 -2.035 -4.070 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.824 -1.874 -3.240 1.00 0.00 H new ATOM 49 N ASN A 4 0.800 -0.283 -7.605 1.00 0.00 N ATOM 50 CA ASN A 4 1.915 0.279 -8.341 1.00 0.00 C ATOM 51 C ASN A 4 1.722 1.781 -8.333 1.00 0.00 C ATOM 52 O ASN A 4 1.910 2.468 -9.336 1.00 0.00 O ATOM 53 CB ASN A 4 2.069 -0.313 -9.782 1.00 0.00 C ATOM 54 CG ASN A 4 0.763 -0.347 -10.610 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.460 0.600 -11.345 1.00 0.00 O ATOM 56 ND2 ASN A 4 -0.003 -1.474 -10.488 1.00 0.00 N ATOM 0 H ASN A 4 -0.078 0.206 -7.780 1.00 0.00 H new ATOM 0 HA ASN A 4 2.856 0.013 -7.861 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.811 0.273 -10.324 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.460 -1.327 -9.703 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.870 -1.561 -11.018 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.293 -2.227 -9.867 1.00 0.00 H new ATOM 63 N VAL A 5 1.382 2.310 -7.124 1.00 0.00 N ATOM 64 CA VAL A 5 1.307 3.709 -6.730 1.00 0.00 C ATOM 65 C VAL A 5 2.659 4.016 -6.090 1.00 0.00 C ATOM 66 O VAL A 5 3.391 3.091 -5.756 1.00 0.00 O ATOM 67 CB VAL A 5 0.105 3.885 -5.786 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.090 5.207 -4.986 1.00 0.00 C ATOM 69 CG2 VAL A 5 -1.186 3.721 -6.618 1.00 0.00 C ATOM 0 H VAL A 5 1.136 1.698 -6.346 1.00 0.00 H new ATOM 0 HA VAL A 5 1.139 4.405 -7.552 1.00 0.00 H new ATOM 0 HB VAL A 5 0.183 3.116 -5.017 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.795 5.238 -4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.985 5.267 -4.366 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.070 6.050 -5.677 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.054 3.842 -5.970 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.211 4.477 -7.403 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.205 2.729 -7.069 1.00 0.00 H new ATOM 79 N SER A 6 3.041 5.315 -5.920 1.00 0.00 N ATOM 80 CA SER A 6 4.290 5.750 -5.299 1.00 0.00 C ATOM 81 C SER A 6 4.062 6.059 -3.830 1.00 0.00 C ATOM 82 O SER A 6 3.037 6.632 -3.461 1.00 0.00 O ATOM 83 CB SER A 6 4.946 6.956 -6.034 1.00 0.00 C ATOM 84 OG SER A 6 4.030 8.016 -6.302 1.00 0.00 O ATOM 0 H SER A 6 2.460 6.096 -6.226 1.00 0.00 H new ATOM 0 HA SER A 6 4.998 4.925 -5.384 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.768 7.339 -5.429 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.376 6.610 -6.974 1.00 0.00 H new ATOM 0 HG SER A 6 4.498 8.744 -6.762 1.00 0.00 H new ATOM 90 N CYS A 7 5.036 5.665 -2.966 1.00 0.00 N ATOM 91 CA CYS A 7 4.912 5.795 -1.518 1.00 0.00 C ATOM 92 C CYS A 7 6.210 6.324 -0.958 1.00 0.00 C ATOM 93 O CYS A 7 7.293 6.090 -1.490 1.00 0.00 O ATOM 94 CB CYS A 7 4.451 4.482 -0.834 1.00 0.00 C ATOM 95 SG CYS A 7 4.299 4.501 0.988 1.00 0.00 S ATOM 0 H CYS A 7 5.919 5.252 -3.268 1.00 0.00 H new ATOM 0 HA CYS A 7 4.120 6.511 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.483 4.205 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.153 3.694 -1.107 1.00 0.00 H new ATOM 100 N THR A 8 6.079 7.050 0.188 1.00 0.00 N ATOM 101 CA THR A 8 7.147 7.592 1.009 1.00 0.00 C ATOM 102 C THR A 8 6.979 7.057 2.426 1.00 0.00 C ATOM 103 O THR A 8 7.919 6.503 2.995 1.00 0.00 O ATOM 104 CB THR A 8 7.229 9.127 0.976 1.00 0.00 C ATOM 105 OG1 THR A 8 5.958 9.753 1.155 1.00 0.00 O ATOM 106 CG2 THR A 8 7.812 9.563 -0.386 1.00 0.00 C ATOM 0 H THR A 8 5.159 7.274 0.568 1.00 0.00 H new ATOM 0 HA THR A 8 8.100 7.262 0.596 1.00 0.00 H new ATOM 0 HB THR A 8 7.866 9.440 1.803 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.066 10.727 1.128 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.876 10.650 -0.423 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.808 9.137 -0.509 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.165 9.210 -1.189 1.00 0.00 H new ATOM 114 N THR A 9 5.768 7.246 3.029 1.00 0.00 N ATOM 115 CA THR A 9 5.448 6.974 4.426 1.00 0.00 C ATOM 116 C THR A 9 4.493 5.801 4.509 1.00 0.00 C ATOM 117 O THR A 9 3.585 5.676 3.692 1.00 0.00 O ATOM 118 CB THR A 9 4.837 8.192 5.141 1.00 0.00 C ATOM 119 OG1 THR A 9 3.766 8.793 4.411 1.00 0.00 O ATOM 120 CG2 THR A 9 5.939 9.246 5.349 1.00 0.00 C ATOM 0 H THR A 9 4.966 7.609 2.514 1.00 0.00 H new ATOM 0 HA THR A 9 6.383 6.738 4.933 1.00 0.00 H new ATOM 0 HB THR A 9 4.428 7.838 6.087 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.417 9.559 4.913 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.520 10.116 5.855 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.738 8.822 5.957 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.341 9.548 4.382 1.00 0.00 H new ATOM 128 N SER A 10 4.642 4.947 5.565 1.00 0.00 N ATOM 129 CA SER A 10 3.761 3.829 5.891 1.00 0.00 C ATOM 130 C SER A 10 2.644 4.293 6.819 1.00 0.00 C ATOM 131 O SER A 10 2.655 4.046 8.023 1.00 0.00 O ATOM 132 CB SER A 10 4.533 2.593 6.441 1.00 0.00 C ATOM 133 OG SER A 10 5.405 2.909 7.522 1.00 0.00 O ATOM 0 H SER A 10 5.414 5.039 6.225 1.00 0.00 H new ATOM 0 HA SER A 10 3.302 3.482 4.965 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.815 1.842 6.770 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.113 2.147 5.633 1.00 0.00 H new ATOM 0 HG SER A 10 4.918 3.431 8.194 1.00 0.00 H new ATOM 139 N LYS A 11 1.657 4.977 6.191 1.00 0.00 N ATOM 140 CA LYS A 11 0.504 5.660 6.748 1.00 0.00 C ATOM 141 C LYS A 11 -0.324 6.088 5.552 1.00 0.00 C ATOM 142 O LYS A 11 -1.552 6.076 5.613 1.00 0.00 O ATOM 143 CB LYS A 11 0.810 6.883 7.669 1.00 0.00 C ATOM 144 CG LYS A 11 0.936 6.503 9.159 1.00 0.00 C ATOM 145 CD LYS A 11 2.295 6.845 9.789 1.00 0.00 C ATOM 146 CE LYS A 11 2.425 6.280 11.210 1.00 0.00 C ATOM 147 NZ LYS A 11 3.764 6.557 11.779 1.00 0.00 N ATOM 0 H LYS A 11 1.667 5.062 5.175 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.009 4.973 7.421 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.736 7.354 7.341 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.018 7.623 7.555 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.151 7.012 9.719 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.759 5.433 9.265 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.095 6.446 9.165 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.421 7.927 9.816 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.658 6.718 11.849 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.250 5.204 11.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.821 6.163 12.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.493 6.118 11.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.919 7.585 11.816 1.00 0.00 H new ATOM 161 N GLU A 12 0.350 6.454 4.416 1.00 0.00 N ATOM 162 CA GLU A 12 -0.176 6.819 3.103 1.00 0.00 C ATOM 163 C GLU A 12 -0.909 5.718 2.336 1.00 0.00 C ATOM 164 O GLU A 12 -1.769 5.995 1.502 1.00 0.00 O ATOM 165 CB GLU A 12 1.019 7.311 2.235 1.00 0.00 C ATOM 166 CG GLU A 12 0.748 8.538 1.342 1.00 0.00 C ATOM 167 CD GLU A 12 -0.023 8.162 0.077 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.510 7.348 -0.723 1.00 0.00 O ATOM 169 OE2 GLU A 12 -1.153 8.689 -0.107 1.00 0.00 O ATOM 0 H GLU A 12 1.369 6.498 4.421 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.932 7.582 3.290 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.851 7.547 2.899 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.342 6.488 1.598 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.182 9.279 1.906 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.695 9.002 1.066 1.00 0.00 H new HETATM 176 N ABA A 13 -0.552 4.434 2.617 1.00 0.00 N HETATM 177 CA ABA A 13 -0.882 3.249 1.830 1.00 0.00 C HETATM 178 C ABA A 13 -2.122 2.517 2.308 1.00 0.00 C HETATM 179 O ABA A 13 -2.463 1.449 1.802 1.00 0.00 O HETATM 180 CB ABA A 13 0.287 2.241 1.840 1.00 0.00 C HETATM 181 CG ABA A 13 1.621 2.902 1.503 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.838 3.679 2.236 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.566 3.347 0.509 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.413 2.153 1.522 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.085 1.446 1.122 1.00 0.00 H new HETATM 0 HB2 ABA A 13 0.353 1.773 2.822 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.076 3.627 0.826 1.00 0.00 H new ATOM 189 N TRP A 14 -2.829 3.120 3.296 1.00 0.00 N ATOM 190 CA TRP A 14 -4.094 2.717 3.884 1.00 0.00 C ATOM 191 C TRP A 14 -5.275 3.169 3.043 1.00 0.00 C ATOM 192 O TRP A 14 -6.292 2.483 2.997 1.00 0.00 O ATOM 193 CB TRP A 14 -4.215 3.313 5.314 1.00 0.00 C ATOM 194 CG TRP A 14 -3.590 2.445 6.385 1.00 0.00 C ATOM 195 CD1 TRP A 14 -4.299 1.707 7.281 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.202 2.102 6.592 1.00 0.00 C ATOM 197 NE1 TRP A 14 -3.463 0.940 8.044 1.00 0.00 N ATOM 198 CE2 TRP A 14 -2.169 1.162 7.644 1.00 0.00 C ATOM 199 CE3 TRP A 14 -1.030 2.488 5.952 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.972 0.592 8.066 1.00 0.00 C ATOM 201 CZ3 TRP A 14 0.171 1.888 6.353 1.00 0.00 C ATOM 202 CH2 TRP A 14 0.203 0.960 7.401 1.00 0.00 C ATOM 0 H TRP A 14 -2.481 3.976 3.728 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.112 1.628 3.928 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.742 4.295 5.331 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.269 3.463 5.548 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.375 1.724 7.377 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.753 0.306 8.789 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.045 3.230 5.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.950 -0.114 8.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.088 2.146 5.845 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.145 0.523 7.699 1.00 0.00 H new ATOM 213 N SER A 15 -5.146 4.319 2.319 1.00 0.00 N ATOM 214 CA SER A 15 -6.110 4.847 1.369 1.00 0.00 C ATOM 215 C SER A 15 -5.856 4.327 -0.041 1.00 0.00 C ATOM 216 O SER A 15 -6.556 4.709 -0.975 1.00 0.00 O ATOM 217 CB SER A 15 -6.154 6.406 1.407 1.00 0.00 C ATOM 218 OG SER A 15 -4.873 7.007 1.225 1.00 0.00 O ATOM 0 H SER A 15 -4.321 4.913 2.402 1.00 0.00 H new ATOM 0 HA SER A 15 -7.093 4.486 1.672 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.830 6.763 0.630 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.568 6.729 2.363 1.00 0.00 H new ATOM 0 HG SER A 15 -4.962 7.982 1.256 1.00 0.00 H new ATOM 224 N VAL A 16 -4.839 3.430 -0.212 1.00 0.00 N ATOM 225 CA VAL A 16 -4.498 2.764 -1.458 1.00 0.00 C ATOM 226 C VAL A 16 -4.985 1.319 -1.422 1.00 0.00 C ATOM 227 O VAL A 16 -5.353 0.785 -2.466 1.00 0.00 O ATOM 228 CB VAL A 16 -3.009 2.870 -1.806 1.00 0.00 C ATOM 229 CG1 VAL A 16 -2.754 2.423 -3.265 1.00 0.00 C ATOM 230 CG2 VAL A 16 -2.557 4.338 -1.631 1.00 0.00 C ATOM 0 H VAL A 16 -4.226 3.157 0.557 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.014 3.283 -2.266 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.442 2.218 -1.141 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.691 2.506 -3.491 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.071 1.388 -3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.320 3.060 -3.945 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.498 4.424 -1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.137 4.979 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.717 4.647 -0.598 1.00 0.00 H new ATOM 240 N CYS A 17 -5.026 0.642 -0.227 1.00 0.00 N ATOM 241 CA CYS A 17 -5.464 -0.748 -0.078 1.00 0.00 C ATOM 242 C CYS A 17 -6.967 -0.891 0.125 1.00 0.00 C ATOM 243 O CYS A 17 -7.502 -1.978 -0.083 1.00 0.00 O ATOM 244 CB CYS A 17 -4.740 -1.448 1.106 1.00 0.00 C ATOM 245 SG CYS A 17 -3.021 -1.894 0.726 1.00 0.00 S ATOM 0 H CYS A 17 -4.748 1.071 0.656 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.200 -1.229 -1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.755 -0.789 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.291 -2.348 1.380 1.00 0.00 H new ATOM 250 N GLN A 18 -7.687 0.199 0.529 1.00 0.00 N ATOM 251 CA GLN A 18 -9.141 0.242 0.695 1.00 0.00 C ATOM 252 C GLN A 18 -9.835 0.644 -0.594 1.00 0.00 C ATOM 253 O GLN A 18 -10.969 0.244 -0.848 1.00 0.00 O ATOM 254 CB GLN A 18 -9.596 1.224 1.807 1.00 0.00 C ATOM 255 CG GLN A 18 -9.081 0.811 3.194 1.00 0.00 C ATOM 256 CD GLN A 18 -9.394 1.858 4.272 1.00 0.00 C ATOM 257 OE1 GLN A 18 -8.504 2.257 5.033 1.00 0.00 O ATOM 258 NE2 GLN A 18 -10.687 2.293 4.340 1.00 0.00 N ATOM 0 H GLN A 18 -7.241 1.089 0.750 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.424 -0.771 0.982 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.238 2.226 1.572 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.685 1.270 1.825 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.530 -0.142 3.476 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.003 0.654 3.146 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.382 1.931 3.687 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.958 2.980 5.044 1.00 0.00 H new ATOM 267 N ARG A 19 -9.128 1.450 -1.434 1.00 0.00 N ATOM 268 CA ARG A 19 -9.553 1.948 -2.738 1.00 0.00 C ATOM 269 C ARG A 19 -9.353 0.936 -3.851 1.00 0.00 C ATOM 270 O ARG A 19 -10.096 0.945 -4.831 1.00 0.00 O ATOM 271 CB ARG A 19 -8.818 3.267 -3.099 1.00 0.00 C ATOM 272 CG ARG A 19 -9.553 4.516 -2.572 1.00 0.00 C ATOM 273 CD ARG A 19 -10.171 5.392 -3.680 1.00 0.00 C ATOM 274 NE ARG A 19 -11.179 4.596 -4.480 1.00 0.00 N ATOM 275 CZ ARG A 19 -11.078 4.334 -5.823 1.00 0.00 C ATOM 276 NH1 ARG A 19 -10.007 4.757 -6.552 1.00 0.00 N ATOM 277 NH2 ARG A 19 -12.064 3.617 -6.439 1.00 0.00 N ATOM 0 H ARG A 19 -8.194 1.779 -1.188 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.623 2.137 -2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.809 3.242 -2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.718 3.338 -4.182 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.342 4.200 -1.890 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.854 5.119 -1.993 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.655 6.263 -3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.386 5.764 -4.339 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.992 4.228 -3.986 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.257 5.281 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.955 4.550 -7.549 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.864 3.283 -5.901 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.001 3.416 -7.437 1.00 0.00 H new ATOM 291 N LEU A 20 -8.339 0.036 -3.713 1.00 0.00 N ATOM 292 CA LEU A 20 -8.011 -1.020 -4.649 1.00 0.00 C ATOM 293 C LEU A 20 -8.761 -2.297 -4.312 1.00 0.00 C ATOM 294 O LEU A 20 -9.352 -2.919 -5.195 1.00 0.00 O ATOM 295 CB LEU A 20 -6.479 -1.257 -4.691 1.00 0.00 C ATOM 296 CG LEU A 20 -5.989 -2.325 -5.695 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.408 -2.041 -7.152 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.470 -2.531 -5.595 1.00 0.00 C ATOM 0 H LEU A 20 -7.716 0.047 -2.905 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.328 -0.707 -5.644 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.991 -0.312 -4.928 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.148 -1.545 -3.693 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.489 -3.250 -5.408 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.029 -2.831 -7.800 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.495 -2.007 -7.218 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.996 -1.083 -7.469 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.157 -3.288 -6.314 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.960 -1.592 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.213 -2.859 -4.588 1.00 0.00 H new ATOM 310 N HIS A 21 -8.738 -2.716 -3.017 1.00 0.00 N ATOM 311 CA HIS A 21 -9.345 -3.932 -2.532 1.00 0.00 C ATOM 312 C HIS A 21 -10.318 -3.506 -1.459 1.00 0.00 C ATOM 313 O HIS A 21 -11.289 -2.804 -1.743 1.00 0.00 O ATOM 314 CB HIS A 21 -8.277 -4.931 -2.007 1.00 0.00 C ATOM 315 CG HIS A 21 -7.364 -5.407 -3.103 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.741 -6.308 -4.076 1.00 0.00 N ATOM 317 CD2 HIS A 21 -6.082 -5.056 -3.402 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.675 -6.465 -4.899 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.647 -5.726 -4.531 1.00 0.00 N ATOM 0 H HIS A 21 -8.276 -2.183 -2.280 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.862 -4.470 -3.327 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.687 -4.453 -1.225 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.774 -5.787 -1.552 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.488 -4.353 -2.837 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.669 -7.120 -5.758 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.733 -5.662 -4.980 1.00 0.00 H new ATOM 327 N ASN A 22 -10.067 -3.945 -0.203 1.00 0.00 N ATOM 328 CA ASN A 22 -10.922 -3.720 0.944 1.00 0.00 C ATOM 329 C ASN A 22 -10.174 -4.230 2.153 1.00 0.00 C ATOM 330 O ASN A 22 -10.659 -5.100 2.877 1.00 0.00 O ATOM 331 CB ASN A 22 -12.368 -4.333 0.835 1.00 0.00 C ATOM 332 CG ASN A 22 -12.420 -5.775 0.280 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.019 -6.739 0.943 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.948 -5.914 -0.975 1.00 0.00 N ATOM 0 H ASN A 22 -9.231 -4.482 0.027 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.124 -2.651 1.018 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.828 -4.322 1.823 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.973 -3.690 0.195 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.022 -6.839 -1.397 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.267 -5.092 -1.488 1.00 0.00 H new ATOM 341 N THR A 23 -8.953 -3.691 2.410 1.00 0.00 N ATOM 342 CA THR A 23 -8.142 -4.079 3.552 1.00 0.00 C ATOM 343 C THR A 23 -7.420 -2.833 3.999 1.00 0.00 C ATOM 344 O THR A 23 -7.483 -1.797 3.343 1.00 0.00 O ATOM 345 CB THR A 23 -7.228 -5.286 3.277 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.838 -5.948 4.473 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.976 -4.954 2.439 1.00 0.00 C ATOM 0 H THR A 23 -8.521 -2.979 1.822 1.00 0.00 H new ATOM 0 HA THR A 23 -8.767 -4.454 4.363 1.00 0.00 H new ATOM 0 HB THR A 23 -7.845 -5.956 2.679 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.027 -6.472 4.307 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.387 -5.859 2.291 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.281 -4.557 1.471 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.374 -4.211 2.962 1.00 0.00 H new ATOM 355 N SER A 24 -6.702 -2.927 5.142 1.00 0.00 N ATOM 356 CA SER A 24 -6.012 -1.825 5.780 1.00 0.00 C ATOM 357 C SER A 24 -4.612 -2.266 6.125 1.00 0.00 C ATOM 358 O SER A 24 -3.831 -1.493 6.667 1.00 0.00 O ATOM 359 CB SER A 24 -6.782 -1.249 7.007 1.00 0.00 C ATOM 360 OG SER A 24 -7.074 -2.223 8.010 1.00 0.00 O ATOM 0 H SER A 24 -6.595 -3.807 5.647 1.00 0.00 H new ATOM 0 HA SER A 24 -5.961 -0.992 5.079 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.192 -0.448 7.452 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.715 -0.804 6.663 1.00 0.00 H new ATOM 0 HG SER A 24 -7.555 -1.797 8.750 1.00 0.00 H new ATOM 366 N ARG A 25 -4.230 -3.533 5.794 1.00 0.00 N ATOM 367 CA ARG A 25 -2.895 -4.076 5.999 1.00 0.00 C ATOM 368 C ARG A 25 -2.166 -3.906 4.688 1.00 0.00 C ATOM 369 O ARG A 25 -2.485 -4.551 3.692 1.00 0.00 O ATOM 370 CB ARG A 25 -2.865 -5.562 6.450 1.00 0.00 C ATOM 371 CG ARG A 25 -3.351 -5.811 7.896 1.00 0.00 C ATOM 372 CD ARG A 25 -4.866 -5.703 8.139 1.00 0.00 C ATOM 373 NE ARG A 25 -5.589 -6.609 7.173 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.953 -7.901 7.455 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.733 -8.439 8.688 1.00 0.00 N ATOM 376 NH2 ARG A 25 -6.537 -8.659 6.482 1.00 0.00 N ATOM 0 H ARG A 25 -4.871 -4.203 5.369 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.421 -3.538 6.820 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.483 -6.146 5.768 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.845 -5.935 6.355 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.027 -6.807 8.198 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.849 -5.100 8.552 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.103 -5.983 9.165 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.195 -4.673 8.006 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.822 -6.237 6.252 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.292 -7.879 9.417 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.010 -9.402 8.881 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.699 -8.264 5.556 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.812 -9.621 6.681 1.00 0.00 H new ATOM 390 N GLY A 26 -1.198 -2.966 4.688 1.00 0.00 N ATOM 391 CA GLY A 26 -0.523 -2.523 3.500 1.00 0.00 C ATOM 392 C GLY A 26 0.423 -1.443 3.893 1.00 0.00 C ATOM 393 O GLY A 26 0.047 -0.467 4.533 1.00 0.00 O ATOM 0 H GLY A 26 -0.876 -2.501 5.537 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.013 -3.350 3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.241 -2.155 2.767 1.00 0.00 H new ATOM 397 N LYS A 27 1.699 -1.626 3.489 1.00 0.00 N ATOM 398 CA LYS A 27 2.853 -0.844 3.850 1.00 0.00 C ATOM 399 C LYS A 27 3.670 -0.866 2.590 1.00 0.00 C ATOM 400 O LYS A 27 3.516 -1.756 1.755 1.00 0.00 O ATOM 401 CB LYS A 27 3.598 -1.489 5.058 1.00 0.00 C ATOM 402 CG LYS A 27 5.068 -1.097 5.312 1.00 0.00 C ATOM 403 CD LYS A 27 5.633 -1.652 6.630 1.00 0.00 C ATOM 404 CE LYS A 27 7.153 -1.487 6.765 1.00 0.00 C ATOM 405 NZ LYS A 27 7.563 -0.064 6.726 1.00 0.00 N ATOM 0 H LYS A 27 1.944 -2.387 2.855 1.00 0.00 H new ATOM 0 HA LYS A 27 2.623 0.170 4.178 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.032 -1.255 5.960 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.561 -2.571 4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.680 -1.456 4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.149 -0.010 5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.146 -1.149 7.465 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.383 -2.710 6.706 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.484 -1.934 7.702 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.649 -2.029 5.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.595 0.003 6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.285 0.352 5.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.097 0.453 7.499 1.00 0.00 H new ATOM 419 N CYS A 28 4.568 0.138 2.429 1.00 0.00 N ATOM 420 CA CYS A 28 5.435 0.306 1.279 1.00 0.00 C ATOM 421 C CYS A 28 6.863 0.017 1.648 1.00 0.00 C ATOM 422 O CYS A 28 7.213 -0.148 2.815 1.00 0.00 O ATOM 423 CB CYS A 28 5.299 1.727 0.662 1.00 0.00 C ATOM 424 SG CYS A 28 5.691 3.195 1.666 1.00 0.00 S ATOM 0 H CYS A 28 4.698 0.867 3.130 1.00 0.00 H new ATOM 0 HA CYS A 28 5.122 -0.410 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.936 1.759 -0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.270 1.834 0.318 1.00 0.00 H new ATOM 429 N MET A 29 7.732 -0.023 0.603 1.00 0.00 N ATOM 430 CA MET A 29 9.157 -0.266 0.672 1.00 0.00 C ATOM 431 C MET A 29 9.877 1.068 0.668 1.00 0.00 C ATOM 432 O MET A 29 9.605 1.920 1.512 1.00 0.00 O ATOM 433 CB MET A 29 9.586 -1.225 -0.470 1.00 0.00 C ATOM 434 CG MET A 29 10.832 -2.063 -0.139 1.00 0.00 C ATOM 435 SD MET A 29 11.405 -3.083 -1.532 1.00 0.00 S ATOM 436 CE MET A 29 12.800 -3.810 -0.627 1.00 0.00 C ATOM 0 H MET A 29 7.416 0.125 -0.355 1.00 0.00 H new ATOM 0 HA MET A 29 9.432 -0.772 1.598 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.758 -1.896 -0.699 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.781 -0.641 -1.369 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.638 -1.397 0.170 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.611 -2.711 0.709 1.00 0.00 H new ATOM 0 HE1 MET A 29 13.337 -4.499 -1.279 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.475 -3.018 -0.301 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.427 -4.350 0.243 1.00 0.00 H new ATOM 446 N ASN A 30 10.800 1.296 -0.299 1.00 0.00 N ATOM 447 CA ASN A 30 11.555 2.525 -0.494 1.00 0.00 C ATOM 448 C ASN A 30 10.820 3.573 -1.317 1.00 0.00 C ATOM 449 O ASN A 30 10.945 4.769 -1.055 1.00 0.00 O ATOM 450 CB ASN A 30 13.000 2.270 -1.050 1.00 0.00 C ATOM 451 CG ASN A 30 13.095 1.439 -2.353 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.134 0.844 -2.851 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.344 1.405 -2.918 1.00 0.00 N ATOM 0 H ASN A 30 11.038 0.584 -0.989 1.00 0.00 H new ATOM 0 HA ASN A 30 11.661 2.943 0.507 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.475 3.235 -1.224 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.580 1.764 -0.278 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.501 0.877 -3.776 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.116 1.908 -2.480 1.00 0.00 H new ATOM 460 N LYS A 31 10.080 3.124 -2.363 1.00 0.00 N ATOM 461 CA LYS A 31 9.606 3.966 -3.447 1.00 0.00 C ATOM 462 C LYS A 31 8.153 3.773 -3.795 1.00 0.00 C ATOM 463 O LYS A 31 7.579 4.676 -4.400 1.00 0.00 O ATOM 464 CB LYS A 31 10.407 3.709 -4.753 1.00 0.00 C ATOM 465 CG LYS A 31 11.859 4.204 -4.675 1.00 0.00 C ATOM 466 CD LYS A 31 12.710 3.784 -5.881 1.00 0.00 C ATOM 467 CE LYS A 31 14.182 4.199 -5.739 1.00 0.00 C ATOM 468 NZ LYS A 31 14.990 3.690 -6.870 1.00 0.00 N ATOM 0 H LYS A 31 9.801 2.148 -2.461 1.00 0.00 H new ATOM 0 HA LYS A 31 9.748 4.979 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.404 2.641 -4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.905 4.204 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.861 5.291 -4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.318 3.820 -3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.652 2.702 -6.003 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.296 4.230 -6.786 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.254 5.286 -5.696 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.582 3.816 -4.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.980 3.984 -6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.938 2.652 -6.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.620 4.076 -7.762 1.00 0.00 H new ATOM 482 N LYS A 32 7.524 2.600 -3.518 1.00 0.00 N ATOM 483 CA LYS A 32 6.265 2.260 -4.147 1.00 0.00 C ATOM 484 C LYS A 32 5.418 1.523 -3.165 1.00 0.00 C ATOM 485 O LYS A 32 5.912 0.769 -2.328 1.00 0.00 O ATOM 486 CB LYS A 32 6.404 1.448 -5.453 1.00 0.00 C ATOM 487 CG LYS A 32 6.993 0.046 -5.265 1.00 0.00 C ATOM 488 CD LYS A 32 7.549 -0.542 -6.559 1.00 0.00 C ATOM 489 CE LYS A 32 8.190 -1.916 -6.328 1.00 0.00 C ATOM 490 NZ LYS A 32 8.838 -2.432 -7.555 1.00 0.00 N ATOM 0 H LYS A 32 7.880 1.897 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 32 5.797 3.199 -4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.422 1.357 -5.917 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.034 2.004 -6.147 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.787 0.088 -4.520 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.222 -0.617 -4.872 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.747 -0.633 -7.291 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.289 0.139 -6.980 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.929 -1.843 -5.530 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.429 -2.621 -5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.260 -3.362 -7.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.128 -2.525 -8.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.582 -1.771 -7.859 1.00 0.00 H new HETATM 504 N ABA A 33 4.080 1.724 -3.303 1.00 0.00 N HETATM 505 CA ABA A 33 3.008 1.241 -2.476 1.00 0.00 C HETATM 506 C ABA A 33 2.689 -0.199 -2.792 1.00 0.00 C HETATM 507 O ABA A 33 2.592 -0.592 -3.952 1.00 0.00 O HETATM 508 CB ABA A 33 1.786 2.155 -2.683 1.00 0.00 C HETATM 509 CG ABA A 33 0.644 1.848 -1.725 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.985 1.980 -0.698 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.315 0.819 -1.869 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.187 2.525 -1.921 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.431 2.051 -3.708 1.00 0.00 H new HETATM 0 HB2 ABA A 33 2.091 3.194 -2.555 1.00 0.00 H new HETATM 0 HA ABA A 33 3.304 1.270 -1.427 1.00 0.00 H new ATOM 517 N ARG A 34 2.568 -1.013 -1.718 1.00 0.00 N ATOM 518 CA ARG A 34 2.362 -2.438 -1.755 1.00 0.00 C ATOM 519 C ARG A 34 1.220 -2.668 -0.805 1.00 0.00 C ATOM 520 O ARG A 34 0.709 -1.737 -0.183 1.00 0.00 O ATOM 521 CB ARG A 34 3.646 -3.214 -1.359 1.00 0.00 C ATOM 522 CG ARG A 34 4.698 -3.198 -2.485 1.00 0.00 C ATOM 523 CD ARG A 34 6.099 -3.656 -2.064 1.00 0.00 C ATOM 524 NE ARG A 34 6.054 -5.090 -1.619 1.00 0.00 N ATOM 525 CZ ARG A 34 7.178 -5.779 -1.249 1.00 0.00 C ATOM 526 NH1 ARG A 34 8.404 -5.181 -1.288 1.00 0.00 N ATOM 527 NH2 ARG A 34 7.075 -7.073 -0.830 1.00 0.00 N ATOM 0 H ARG A 34 2.617 -0.653 -0.765 1.00 0.00 H new ATOM 0 HA ARG A 34 2.131 -2.806 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.073 -2.774 -0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.387 -4.245 -1.119 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.351 -3.838 -3.296 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.767 -2.186 -2.884 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.793 -3.546 -2.897 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.470 -3.026 -1.255 1.00 0.00 H new ATOM 0 HE ARG A 34 5.153 -5.568 -1.591 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.489 -4.212 -1.595 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.235 -5.703 -1.010 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.162 -7.526 -0.793 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.911 -7.588 -0.554 1.00 0.00 H new ATOM 541 N CYS A 35 0.767 -3.940 -0.702 1.00 0.00 N ATOM 542 CA CYS A 35 -0.345 -4.330 0.125 1.00 0.00 C ATOM 543 C CYS A 35 0.035 -5.693 0.634 1.00 0.00 C ATOM 544 O CYS A 35 0.815 -6.414 0.013 1.00 0.00 O ATOM 545 CB CYS A 35 -1.713 -4.288 -0.613 1.00 0.00 C ATOM 546 SG CYS A 35 -3.111 -3.915 0.487 1.00 0.00 S ATOM 0 H CYS A 35 1.187 -4.719 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.512 -3.629 0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.670 -3.537 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.887 -5.249 -1.097 1.00 0.00 H new ATOM 551 N TYR A 36 -0.484 -6.037 1.830 1.00 0.00 N ATOM 552 CA TYR A 36 0.027 -7.097 2.668 1.00 0.00 C ATOM 553 C TYR A 36 -1.170 -7.784 3.272 1.00 0.00 C ATOM 554 O TYR A 36 -1.367 -7.771 4.486 1.00 0.00 O ATOM 555 CB TYR A 36 0.941 -6.482 3.768 1.00 0.00 C ATOM 556 CG TYR A 36 2.351 -6.271 3.285 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.120 -7.334 2.777 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.948 -5.005 3.402 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.454 -7.130 2.394 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.278 -4.797 3.026 1.00 0.00 C ATOM 561 CZ TYR A 36 5.037 -5.862 2.525 1.00 0.00 C ATOM 562 OH TYR A 36 6.391 -5.655 2.177 1.00 0.00 O ATOM 0 H TYR A 36 -1.291 -5.562 2.234 1.00 0.00 H new ATOM 0 HA TYR A 36 0.625 -7.814 2.106 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.524 -5.529 4.093 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.951 -7.139 4.638 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.680 -8.315 2.681 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.370 -4.179 3.789 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.033 -7.951 1.998 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.720 -3.816 3.122 1.00 0.00 H new ATOM 0 HH TYR A 36 6.628 -4.717 2.330 1.00 0.00 H new ATOM 572 N SER A 37 -1.999 -8.417 2.404 1.00 0.00 N ATOM 573 CA SER A 37 -3.148 -9.211 2.784 1.00 0.00 C ATOM 574 C SER A 37 -2.785 -10.695 2.593 1.00 0.00 C ATOM 575 O SER A 37 -3.219 -11.517 3.438 1.00 0.00 O ATOM 576 CB SER A 37 -4.389 -8.863 1.929 1.00 0.00 C ATOM 577 OG SER A 37 -5.563 -9.495 2.423 1.00 0.00 O ATOM 578 OXT SER A 37 -2.106 -11.023 1.581 1.00 0.00 O ATOM 0 H SER A 37 -1.864 -8.375 1.394 1.00 0.00 H new ATOM 0 HA SER A 37 -3.399 -9.000 3.823 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.534 -7.783 1.921 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.217 -9.170 0.897 1.00 0.00 H new ATOM 0 HG SER A 37 -6.327 -9.252 1.860 1.00 0.00 H new TER 584 SER A 37