USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 330 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 Set 1.1: A 27 HIS : no HD1:sc= 1.22 K(o=2.5,f=-7.7!) USER MOD Set 1.2: A 28 THR OG1 : rot 86:sc= 1.25 USER MOD Set 2.1: A 11 GLN : amide:sc= 1.09 K(o=2.3,f=-2.3) USER MOD Set 2.2: A 12 THR OG1 : rot 77:sc= 1.17 USER MOD Single : A 1 GLY N :NH3+ 128:sc= 0.0613 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 1.06 K(o=1.1,f=-0.069) USER MOD Single : A 8 HIS : no HD1:sc= -0.0811 X(o=-0.081,f=-0.54) USER MOD Single : A 9 SER OG : rot 33:sc= 0.913 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0322 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -155:sc= 1.45 (180deg=1.34) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.644 12.053 34.930 1.00 0.00 N ATOM 2 CA GLY A 1 20.099 13.012 33.910 1.00 0.00 C ATOM 3 C GLY A 1 21.578 13.311 34.061 1.00 0.00 C ATOM 4 O GLY A 1 22.129 13.154 35.150 1.00 0.00 O ATOM 0 H1 GLY A 1 18.811 12.437 35.420 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.393 11.153 34.473 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.406 11.891 35.619 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.906 12.609 32.916 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.528 13.936 33.995 1.00 0.00 H new ATOM 10 N GLY A 2 22.222 13.745 32.977 1.00 0.00 N ATOM 11 CA GLY A 2 23.631 14.162 32.941 1.00 0.00 C ATOM 12 C GLY A 2 23.884 15.334 31.982 1.00 0.00 C ATOM 13 O GLY A 2 22.943 16.031 31.594 1.00 0.00 O ATOM 0 H GLY A 2 21.765 13.820 32.068 1.00 0.00 H new ATOM 0 HA2 GLY A 2 23.946 14.446 33.945 1.00 0.00 H new ATOM 0 HA3 GLY A 2 24.248 13.315 32.641 1.00 0.00 H new ATOM 17 N CYS A 3 25.147 15.547 31.605 1.00 0.00 N ATOM 18 CA CYS A 3 25.592 16.640 30.731 1.00 0.00 C ATOM 19 C CYS A 3 24.859 16.685 29.370 1.00 0.00 C ATOM 20 O CYS A 3 24.358 15.675 28.860 1.00 0.00 O ATOM 21 CB CYS A 3 27.127 16.576 30.598 1.00 0.00 C ATOM 22 SG CYS A 3 27.847 14.990 30.066 1.00 0.00 S ATOM 0 H CYS A 3 25.913 14.946 31.908 1.00 0.00 H new ATOM 0 HA CYS A 3 25.319 17.587 31.196 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.438 17.343 29.889 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.562 16.838 31.563 1.00 0.00 H new ATOM 27 N ILE A 4 24.766 17.887 28.793 1.00 0.00 N ATOM 28 CA ILE A 4 24.001 18.187 27.569 1.00 0.00 C ATOM 29 C ILE A 4 24.582 17.430 26.361 1.00 0.00 C ATOM 30 O ILE A 4 25.800 17.300 26.239 1.00 0.00 O ATOM 31 CB ILE A 4 23.952 19.720 27.342 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.357 20.507 28.537 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.200 20.085 26.049 1.00 0.00 C ATOM 34 CD1 ILE A 4 21.936 20.110 28.958 1.00 0.00 C ATOM 0 H ILE A 4 25.235 18.708 29.174 1.00 0.00 H new ATOM 0 HA ILE A 4 22.975 17.839 27.689 1.00 0.00 H new ATOM 0 HB ILE A 4 24.995 20.022 27.246 1.00 0.00 H new ATOM 0 HG12 ILE A 4 24.018 20.382 29.395 1.00 0.00 H new ATOM 0 HG13 ILE A 4 23.358 21.568 28.286 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.189 21.168 25.928 1.00 0.00 H new ATOM 0 HG22 ILE A 4 23.702 19.630 25.195 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.176 19.716 26.107 1.00 0.00 H new ATOM 0 HD11 ILE A 4 21.621 20.724 29.802 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.253 20.263 28.123 1.00 0.00 H new ATOM 0 HD13 ILE A 4 21.923 19.060 29.249 1.00 0.00 H new ATOM 46 N LYS A 5 23.717 16.906 25.481 1.00 0.00 N ATOM 47 CA LYS A 5 24.099 16.054 24.334 1.00 0.00 C ATOM 48 C LYS A 5 24.743 16.838 23.176 1.00 0.00 C ATOM 49 O LYS A 5 24.606 18.057 23.075 1.00 0.00 O ATOM 50 CB LYS A 5 22.877 15.248 23.848 1.00 0.00 C ATOM 51 CG LYS A 5 22.237 14.324 24.900 1.00 0.00 C ATOM 52 CD LYS A 5 23.176 13.185 25.320 1.00 0.00 C ATOM 53 CE LYS A 5 22.544 12.329 26.422 1.00 0.00 C ATOM 54 NZ LYS A 5 23.449 11.228 26.824 1.00 0.00 N1+ ATOM 0 H LYS A 5 22.711 17.063 25.543 1.00 0.00 H new ATOM 0 HA LYS A 5 24.869 15.369 24.689 1.00 0.00 H new ATOM 0 HB2 LYS A 5 22.119 15.947 23.493 1.00 0.00 H new ATOM 0 HB3 LYS A 5 23.178 14.643 22.993 1.00 0.00 H new ATOM 0 HG2 LYS A 5 21.964 14.910 25.778 1.00 0.00 H new ATOM 0 HG3 LYS A 5 21.315 13.903 24.499 1.00 0.00 H new ATOM 0 HD2 LYS A 5 23.405 12.561 24.456 1.00 0.00 H new ATOM 0 HD3 LYS A 5 24.120 13.599 25.673 1.00 0.00 H new ATOM 0 HE2 LYS A 5 22.318 12.953 27.287 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.598 11.917 26.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 22.998 10.663 27.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 23.644 10.622 26.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 24.341 11.625 27.181 1.00 0.00 H new ATOM 68 N TRP A 6 25.441 16.120 22.292 1.00 0.00 N ATOM 69 CA TRP A 6 26.279 16.681 21.225 1.00 0.00 C ATOM 70 C TRP A 6 25.555 17.742 20.376 1.00 0.00 C ATOM 71 O TRP A 6 24.469 17.493 19.848 1.00 0.00 O ATOM 72 CB TRP A 6 26.791 15.544 20.330 1.00 0.00 C ATOM 73 CG TRP A 6 27.711 16.013 19.247 1.00 0.00 C ATOM 74 CD1 TRP A 6 27.360 16.283 17.969 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.110 16.405 19.370 1.00 0.00 C ATOM 76 NE1 TRP A 6 28.428 16.857 17.307 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.525 16.989 18.135 1.00 0.00 C ATOM 78 CE3 TRP A 6 30.047 16.394 20.428 1.00 0.00 C ATOM 79 CZ2 TRP A 6 30.791 17.565 17.972 1.00 0.00 C ATOM 80 CZ3 TRP A 6 31.322 16.970 20.272 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.692 17.562 19.051 1.00 0.00 C ATOM 0 H TRP A 6 25.439 15.100 22.298 1.00 0.00 H new ATOM 0 HA TRP A 6 27.113 17.192 21.706 1.00 0.00 H new ATOM 0 HB2 TRP A 6 27.311 14.811 20.947 1.00 0.00 H new ATOM 0 HB3 TRP A 6 25.940 15.034 19.879 1.00 0.00 H new ATOM 0 HD1 TRP A 6 26.393 16.081 17.533 1.00 0.00 H new ATOM 0 HE1 TRP A 6 28.409 17.147 16.329 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.781 15.937 21.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 31.072 18.007 17.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 32.021 16.957 21.095 1.00 0.00 H new ATOM 0 HH2 TRP A 6 32.667 18.014 18.943 1.00 0.00 H new ATOM 92 N ASN A 7 26.169 18.921 20.227 1.00 0.00 N ATOM 93 CA ASN A 7 25.687 20.047 19.417 1.00 0.00 C ATOM 94 C ASN A 7 24.262 20.568 19.750 1.00 0.00 C ATOM 95 O ASN A 7 23.689 21.296 18.939 1.00 0.00 O ATOM 96 CB ASN A 7 25.906 19.705 17.924 1.00 0.00 C ATOM 97 CG ASN A 7 25.990 20.929 17.029 1.00 0.00 C ATOM 98 OD1 ASN A 7 25.134 21.198 16.194 1.00 0.00 O ATOM 99 ND2 ASN A 7 27.041 21.698 17.163 1.00 0.00 N ATOM 0 H ASN A 7 27.055 19.126 20.688 1.00 0.00 H new ATOM 0 HA ASN A 7 26.285 20.919 19.683 1.00 0.00 H new ATOM 0 HB2 ASN A 7 26.824 19.127 17.823 1.00 0.00 H new ATOM 0 HB3 ASN A 7 25.090 19.069 17.581 1.00 0.00 H new ATOM 0 HD21 ASN A 7 27.148 22.522 16.572 1.00 0.00 H new ATOM 0 HD22 ASN A 7 27.752 21.473 17.858 1.00 0.00 H new ATOM 106 N HIS A 8 23.673 20.233 20.908 1.00 0.00 N ATOM 107 CA HIS A 8 22.349 20.723 21.339 1.00 0.00 C ATOM 108 C HIS A 8 22.371 22.138 21.949 1.00 0.00 C ATOM 109 O HIS A 8 23.427 22.712 22.232 1.00 0.00 O ATOM 110 CB HIS A 8 21.703 19.720 22.317 1.00 0.00 C ATOM 111 CG HIS A 8 21.135 18.461 21.700 1.00 0.00 C ATOM 112 ND1 HIS A 8 20.338 17.547 22.394 1.00 0.00 N ATOM 113 CD2 HIS A 8 21.204 18.070 20.393 1.00 0.00 C ATOM 114 CE1 HIS A 8 19.961 16.616 21.498 1.00 0.00 C ATOM 115 NE2 HIS A 8 20.455 16.918 20.288 1.00 0.00 N ATOM 0 H HIS A 8 24.108 19.605 21.584 1.00 0.00 H new ATOM 0 HA HIS A 8 21.745 20.801 20.435 1.00 0.00 H new ATOM 0 HB2 HIS A 8 22.450 19.433 23.057 1.00 0.00 H new ATOM 0 HB3 HIS A 8 20.903 20.230 22.853 1.00 0.00 H new ATOM 0 HD2 HIS A 8 21.740 18.566 19.598 1.00 0.00 H new ATOM 0 HE1 HIS A 8 19.351 15.753 21.720 1.00 0.00 H new ATOM 0 HE2 HIS A 8 20.302 16.384 19.433 1.00 0.00 H new ATOM 123 N SER A 9 21.178 22.714 22.151 1.00 0.00 N ATOM 124 CA SER A 9 20.981 23.982 22.864 1.00 0.00 C ATOM 125 C SER A 9 21.321 23.884 24.357 1.00 0.00 C ATOM 126 O SER A 9 21.068 22.862 25.002 1.00 0.00 O ATOM 127 CB SER A 9 19.550 24.494 22.683 1.00 0.00 C ATOM 128 OG SER A 9 19.424 25.776 23.265 1.00 0.00 O ATOM 0 H SER A 9 20.306 22.303 21.817 1.00 0.00 H new ATOM 0 HA SER A 9 21.677 24.694 22.421 1.00 0.00 H new ATOM 0 HB2 SER A 9 19.302 24.540 21.623 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.845 23.803 23.146 1.00 0.00 H new ATOM 0 HG SER A 9 20.271 26.261 23.175 1.00 0.00 H new ATOM 134 N CYS A 10 21.856 24.965 24.923 1.00 0.00 N ATOM 135 CA CYS A 10 22.323 25.057 26.307 1.00 0.00 C ATOM 136 C CYS A 10 22.143 26.497 26.834 1.00 0.00 C ATOM 137 O CYS A 10 23.010 27.354 26.629 1.00 0.00 O ATOM 138 CB CYS A 10 23.787 24.595 26.319 1.00 0.00 C ATOM 139 SG CYS A 10 24.648 24.704 27.906 1.00 0.00 S ATOM 0 H CYS A 10 21.981 25.837 24.409 1.00 0.00 H new ATOM 0 HA CYS A 10 21.743 24.420 26.975 1.00 0.00 H new ATOM 0 HB2 CYS A 10 23.822 23.559 25.981 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.339 25.187 25.589 1.00 0.00 H new ATOM 144 N GLN A 11 21.005 26.781 27.483 1.00 0.00 N ATOM 145 CA GLN A 11 20.673 28.116 28.015 1.00 0.00 C ATOM 146 C GLN A 11 19.785 28.052 29.270 1.00 0.00 C ATOM 147 O GLN A 11 18.972 27.138 29.406 1.00 0.00 O ATOM 148 CB GLN A 11 20.055 28.975 26.892 1.00 0.00 C ATOM 149 CG GLN A 11 20.172 30.494 27.122 1.00 0.00 C ATOM 150 CD GLN A 11 18.962 31.152 27.782 1.00 0.00 C ATOM 151 OE1 GLN A 11 18.059 30.512 28.312 1.00 0.00 O ATOM 152 NE2 GLN A 11 18.909 32.463 27.780 1.00 0.00 N ATOM 0 H GLN A 11 20.280 26.085 27.657 1.00 0.00 H new ATOM 0 HA GLN A 11 21.594 28.593 28.349 1.00 0.00 H new ATOM 0 HB2 GLN A 11 20.540 28.723 25.949 1.00 0.00 H new ATOM 0 HB3 GLN A 11 19.002 28.715 26.789 1.00 0.00 H new ATOM 0 HG2 GLN A 11 21.050 30.684 27.740 1.00 0.00 H new ATOM 0 HG3 GLN A 11 20.348 30.977 26.161 1.00 0.00 H new ATOM 0 HE21 GLN A 11 19.655 33.003 27.342 1.00 0.00 H new ATOM 0 HE22 GLN A 11 18.122 32.942 28.217 1.00 0.00 H new ATOM 161 N THR A 12 19.946 29.005 30.197 1.00 0.00 N ATOM 162 CA THR A 12 19.331 29.098 31.541 1.00 0.00 C ATOM 163 C THR A 12 19.743 27.994 32.522 1.00 0.00 C ATOM 164 O THR A 12 20.110 28.300 33.658 1.00 0.00 O ATOM 165 CB THR A 12 17.808 29.329 31.474 1.00 0.00 C ATOM 166 OG1 THR A 12 17.554 30.633 30.993 1.00 0.00 O ATOM 167 CG2 THR A 12 17.134 29.255 32.840 1.00 0.00 C ATOM 0 H THR A 12 20.559 29.800 30.018 1.00 0.00 H new ATOM 0 HA THR A 12 19.762 29.996 31.983 1.00 0.00 H new ATOM 0 HB THR A 12 17.412 28.546 30.827 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.688 30.655 30.022 1.00 0.00 H new ATOM 0 HG21 THR A 12 16.063 29.426 32.727 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.300 28.270 33.275 1.00 0.00 H new ATOM 0 HG23 THR A 12 17.556 30.017 33.496 1.00 0.00 H new ATOM 175 N THR A 13 19.764 26.739 32.085 1.00 0.00 N ATOM 176 CA THR A 13 20.166 25.569 32.881 1.00 0.00 C ATOM 177 C THR A 13 21.556 25.712 33.517 1.00 0.00 C ATOM 178 O THR A 13 22.452 26.369 32.976 1.00 0.00 O ATOM 179 CB THR A 13 20.081 24.282 32.040 1.00 0.00 C ATOM 180 OG1 THR A 13 20.299 23.155 32.859 1.00 0.00 O ATOM 181 CG2 THR A 13 21.091 24.204 30.891 1.00 0.00 C ATOM 0 H THR A 13 19.493 26.493 31.133 1.00 0.00 H new ATOM 0 HA THR A 13 19.458 25.504 33.707 1.00 0.00 H new ATOM 0 HB THR A 13 19.081 24.298 31.606 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.242 22.341 32.317 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.959 23.265 30.353 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.931 25.039 30.208 1.00 0.00 H new ATOM 0 HG23 THR A 13 22.103 24.253 31.292 1.00 0.00 H new ATOM 189 N THR A 14 21.742 25.061 34.667 1.00 0.00 N ATOM 190 CA THR A 14 23.044 24.927 35.342 1.00 0.00 C ATOM 191 C THR A 14 23.993 23.962 34.609 1.00 0.00 C ATOM 192 O THR A 14 25.209 24.042 34.798 1.00 0.00 O ATOM 193 CB THR A 14 22.826 24.512 36.813 1.00 0.00 C ATOM 194 OG1 THR A 14 24.019 24.600 37.572 1.00 0.00 O ATOM 195 CG2 THR A 14 22.319 23.073 36.965 1.00 0.00 C ATOM 0 H THR A 14 20.981 24.602 35.168 1.00 0.00 H new ATOM 0 HA THR A 14 23.538 25.899 35.320 1.00 0.00 H new ATOM 0 HB THR A 14 22.075 25.212 37.179 1.00 0.00 H new ATOM 0 HG1 THR A 14 23.839 24.331 38.497 1.00 0.00 H new ATOM 0 HG21 THR A 14 22.186 22.844 38.022 1.00 0.00 H new ATOM 0 HG22 THR A 14 21.365 22.967 36.448 1.00 0.00 H new ATOM 0 HG23 THR A 14 23.045 22.384 36.533 1.00 0.00 H new ATOM 203 N LEU A 15 23.478 23.053 33.771 1.00 0.00 N ATOM 204 CA LEU A 15 24.271 22.053 33.038 1.00 0.00 C ATOM 205 C LEU A 15 25.087 22.652 31.881 1.00 0.00 C ATOM 206 O LEU A 15 24.819 23.760 31.411 1.00 0.00 O ATOM 207 CB LEU A 15 23.341 20.950 32.499 1.00 0.00 C ATOM 208 CG LEU A 15 22.659 20.109 33.588 1.00 0.00 C ATOM 209 CD1 LEU A 15 21.576 19.246 32.946 1.00 0.00 C ATOM 210 CD2 LEU A 15 23.635 19.187 34.321 1.00 0.00 C ATOM 0 H LEU A 15 22.478 22.989 33.579 1.00 0.00 H new ATOM 0 HA LEU A 15 24.988 21.639 33.747 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.573 21.411 31.878 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.918 20.288 31.854 1.00 0.00 H new ATOM 0 HG LEU A 15 22.242 20.804 34.317 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.087 18.646 33.713 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.839 19.887 32.462 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.028 18.588 32.203 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.098 18.617 35.079 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.093 18.501 33.608 1.00 0.00 H new ATOM 0 HD23 LEU A 15 24.411 19.785 34.799 1.00 0.00 H new ATOM 222 N LYS A 16 26.056 21.873 31.388 1.00 0.00 N ATOM 223 CA LYS A 16 26.863 22.173 30.188 1.00 0.00 C ATOM 224 C LYS A 16 27.092 20.931 29.312 1.00 0.00 C ATOM 225 O LYS A 16 26.682 19.831 29.685 1.00 0.00 O ATOM 226 CB LYS A 16 28.165 22.890 30.597 1.00 0.00 C ATOM 227 CG LYS A 16 29.189 21.979 31.300 1.00 0.00 C ATOM 228 CD LYS A 16 30.499 22.685 31.688 1.00 0.00 C ATOM 229 CE LYS A 16 31.127 23.414 30.493 1.00 0.00 C ATOM 230 NZ LYS A 16 32.515 23.844 30.758 1.00 0.00 N1+ ATOM 0 H LYS A 16 26.313 20.987 31.823 1.00 0.00 H new ATOM 0 HA LYS A 16 26.302 22.858 29.551 1.00 0.00 H new ATOM 0 HB2 LYS A 16 28.626 23.319 29.707 1.00 0.00 H new ATOM 0 HB3 LYS A 16 27.918 23.720 31.259 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.733 21.564 32.199 1.00 0.00 H new ATOM 0 HG3 LYS A 16 29.422 21.140 30.645 1.00 0.00 H new ATOM 0 HD2 LYS A 16 30.304 23.399 32.488 1.00 0.00 H new ATOM 0 HD3 LYS A 16 31.205 21.952 32.079 1.00 0.00 H new ATOM 0 HE2 LYS A 16 31.113 22.757 29.623 1.00 0.00 H new ATOM 0 HE3 LYS A 16 30.521 24.285 30.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 32.893 24.331 29.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 32.528 24.492 31.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 33.102 23.012 30.969 1.00 0.00 H new ATOM 244 N CYS A 17 27.710 21.083 28.137 1.00 0.00 N ATOM 245 CA CYS A 17 28.050 19.944 27.274 1.00 0.00 C ATOM 246 C CYS A 17 29.255 19.145 27.805 1.00 0.00 C ATOM 247 O CYS A 17 30.129 19.665 28.505 1.00 0.00 O ATOM 248 CB CYS A 17 28.216 20.396 25.815 1.00 0.00 C ATOM 249 SG CYS A 17 26.626 20.590 24.962 1.00 0.00 S ATOM 0 H CYS A 17 27.987 21.989 27.759 1.00 0.00 H new ATOM 0 HA CYS A 17 27.214 19.245 27.296 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.756 21.343 25.791 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.825 19.668 25.280 1.00 0.00 H new ATOM 254 N CYS A 18 29.284 17.845 27.502 1.00 0.00 N ATOM 255 CA CYS A 18 30.221 16.883 28.084 1.00 0.00 C ATOM 256 C CYS A 18 31.680 17.139 27.646 1.00 0.00 C ATOM 257 O CYS A 18 31.928 17.625 26.538 1.00 0.00 O ATOM 258 CB CYS A 18 29.762 15.469 27.705 1.00 0.00 C ATOM 259 SG CYS A 18 28.013 15.091 28.038 1.00 0.00 S ATOM 0 H CYS A 18 28.642 17.423 26.830 1.00 0.00 H new ATOM 0 HA CYS A 18 30.215 16.998 29.168 1.00 0.00 H new ATOM 0 HB2 CYS A 18 29.951 15.318 26.642 1.00 0.00 H new ATOM 0 HB3 CYS A 18 30.379 14.750 28.244 1.00 0.00 H new ATOM 264 N GLY A 19 32.648 16.800 28.500 1.00 0.00 N ATOM 265 CA GLY A 19 34.077 17.086 28.308 1.00 0.00 C ATOM 266 C GLY A 19 34.485 18.480 28.805 1.00 0.00 C ATOM 267 O GLY A 19 33.814 19.063 29.670 1.00 0.00 O ATOM 0 H GLY A 19 32.457 16.304 29.371 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.666 16.333 28.833 1.00 0.00 H new ATOM 0 HA3 GLY A 19 34.320 16.999 27.249 1.00 0.00 H new ATOM 271 N LYS A 20 35.586 19.011 28.263 1.00 0.00 N ATOM 272 CA LYS A 20 36.154 20.342 28.561 1.00 0.00 C ATOM 273 C LYS A 20 36.173 21.277 27.345 1.00 0.00 C ATOM 274 O LYS A 20 35.966 22.477 27.499 1.00 0.00 O ATOM 275 CB LYS A 20 37.597 20.182 29.071 1.00 0.00 C ATOM 276 CG LYS A 20 37.708 19.397 30.387 1.00 0.00 C ATOM 277 CD LYS A 20 39.146 19.380 30.925 1.00 0.00 C ATOM 278 CE LYS A 20 40.105 18.600 30.021 1.00 0.00 C ATOM 279 NZ LYS A 20 41.506 18.758 30.465 1.00 0.00 N1+ ATOM 0 H LYS A 20 36.137 18.504 27.570 1.00 0.00 H new ATOM 0 HA LYS A 20 35.510 20.792 29.316 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.188 19.677 28.307 1.00 0.00 H new ATOM 0 HB3 LYS A 20 38.034 21.171 29.211 1.00 0.00 H new ATOM 0 HG2 LYS A 20 37.047 19.841 31.131 1.00 0.00 H new ATOM 0 HG3 LYS A 20 37.368 18.374 30.229 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.503 20.405 31.029 1.00 0.00 H new ATOM 0 HD3 LYS A 20 39.152 18.938 31.921 1.00 0.00 H new ATOM 0 HE2 LYS A 20 39.836 17.544 30.027 1.00 0.00 H new ATOM 0 HE3 LYS A 20 40.005 18.949 28.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 42.145 18.605 29.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 41.645 19.718 30.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 41.715 18.062 31.209 1.00 0.00 H new ATOM 293 N CYS A 21 36.443 20.752 26.151 1.00 0.00 N ATOM 294 CA CYS A 21 36.695 21.516 24.925 1.00 0.00 C ATOM 295 C CYS A 21 35.491 22.319 24.400 1.00 0.00 C ATOM 296 O CYS A 21 35.674 23.429 23.894 1.00 0.00 O ATOM 297 CB CYS A 21 37.165 20.515 23.862 1.00 0.00 C ATOM 298 SG CYS A 21 38.862 19.933 24.096 1.00 0.00 S ATOM 0 H CYS A 21 36.495 19.744 26.003 1.00 0.00 H new ATOM 0 HA CYS A 21 37.446 22.272 25.155 1.00 0.00 H new ATOM 0 HB2 CYS A 21 36.494 19.656 23.865 1.00 0.00 H new ATOM 0 HB3 CYS A 21 37.084 20.980 22.879 1.00 0.00 H new ATOM 303 N VAL A 22 34.277 21.771 24.476 1.00 0.00 N ATOM 304 CA VAL A 22 33.054 22.380 23.921 1.00 0.00 C ATOM 305 C VAL A 22 32.477 23.436 24.871 1.00 0.00 C ATOM 306 O VAL A 22 32.458 23.247 26.091 1.00 0.00 O ATOM 307 CB VAL A 22 32.018 21.291 23.571 1.00 0.00 C ATOM 308 CG1 VAL A 22 30.691 21.868 23.063 1.00 0.00 C ATOM 309 CG2 VAL A 22 32.561 20.363 22.474 1.00 0.00 C ATOM 0 H VAL A 22 34.107 20.875 24.932 1.00 0.00 H new ATOM 0 HA VAL A 22 33.316 22.896 22.997 1.00 0.00 H new ATOM 0 HB VAL A 22 31.837 20.749 24.499 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.004 21.053 22.834 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.254 22.506 23.831 1.00 0.00 H new ATOM 0 HG13 VAL A 22 30.871 22.455 22.163 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.817 19.602 22.240 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.777 20.946 21.579 1.00 0.00 H new ATOM 0 HG23 VAL A 22 33.475 19.882 22.824 1.00 0.00 H new ATOM 319 N VAL A 23 31.964 24.540 24.319 1.00 0.00 N ATOM 320 CA VAL A 23 31.291 25.603 25.085 1.00 0.00 C ATOM 321 C VAL A 23 29.854 25.846 24.611 1.00 0.00 C ATOM 322 O VAL A 23 29.569 25.817 23.413 1.00 0.00 O ATOM 323 CB VAL A 23 32.112 26.909 25.126 1.00 0.00 C ATOM 324 CG1 VAL A 23 33.425 26.701 25.890 1.00 0.00 C ATOM 325 CG2 VAL A 23 32.446 27.487 23.744 1.00 0.00 C ATOM 0 H VAL A 23 32.003 24.726 23.317 1.00 0.00 H new ATOM 0 HA VAL A 23 31.225 25.241 26.111 1.00 0.00 H new ATOM 0 HB VAL A 23 31.469 27.627 25.635 1.00 0.00 H new ATOM 0 HG11 VAL A 23 33.988 27.634 25.907 1.00 0.00 H new ATOM 0 HG12 VAL A 23 33.206 26.391 26.912 1.00 0.00 H new ATOM 0 HG13 VAL A 23 34.016 25.930 25.395 1.00 0.00 H new ATOM 0 HG21 VAL A 23 33.024 28.403 23.863 1.00 0.00 H new ATOM 0 HG22 VAL A 23 33.029 26.761 23.177 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.522 27.707 23.209 1.00 0.00 H new ATOM 335 N CYS A 24 28.951 26.113 25.559 1.00 0.00 N ATOM 336 CA CYS A 24 27.555 26.512 25.360 1.00 0.00 C ATOM 337 C CYS A 24 27.448 27.936 24.774 1.00 0.00 C ATOM 338 O CYS A 24 26.987 28.868 25.432 1.00 0.00 O ATOM 339 CB CYS A 24 26.834 26.395 26.712 1.00 0.00 C ATOM 340 SG CYS A 24 26.602 24.706 27.331 1.00 0.00 S ATOM 0 H CYS A 24 29.191 26.052 26.549 1.00 0.00 H new ATOM 0 HA CYS A 24 27.081 25.854 24.632 1.00 0.00 H new ATOM 0 HB2 CYS A 24 27.397 26.961 27.454 1.00 0.00 H new ATOM 0 HB3 CYS A 24 25.856 26.869 26.625 1.00 0.00 H new ATOM 345 N TYR A 25 27.928 28.119 23.546 1.00 0.00 N ATOM 346 CA TYR A 25 28.130 29.413 22.902 1.00 0.00 C ATOM 347 C TYR A 25 26.834 30.197 22.621 1.00 0.00 C ATOM 348 O TYR A 25 25.935 29.740 21.906 1.00 0.00 O ATOM 349 CB TYR A 25 28.942 29.177 21.620 1.00 0.00 C ATOM 350 CG TYR A 25 29.355 30.434 20.882 1.00 0.00 C ATOM 351 CD1 TYR A 25 29.001 30.608 19.528 1.00 0.00 C ATOM 352 CD2 TYR A 25 30.109 31.425 21.541 1.00 0.00 C ATOM 353 CE1 TYR A 25 29.387 31.775 18.842 1.00 0.00 C ATOM 354 CE2 TYR A 25 30.479 32.600 20.862 1.00 0.00 C ATOM 355 CZ TYR A 25 30.114 32.784 19.512 1.00 0.00 C ATOM 356 OH TYR A 25 30.447 33.935 18.875 1.00 0.00 O ATOM 0 H TYR A 25 28.198 27.337 22.949 1.00 0.00 H new ATOM 0 HA TYR A 25 28.674 30.054 23.596 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.839 28.612 21.875 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.354 28.554 20.945 1.00 0.00 H new ATOM 0 HD1 TYR A 25 28.433 29.845 19.017 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.404 31.282 22.570 1.00 0.00 H new ATOM 0 HE1 TYR A 25 29.127 31.899 17.801 1.00 0.00 H new ATOM 0 HE2 TYR A 25 31.044 33.364 21.376 1.00 0.00 H new ATOM 0 HH TYR A 25 30.945 34.516 19.488 1.00 0.00 H new ATOM 366 N CYS A 26 26.757 31.416 23.158 1.00 0.00 N ATOM 367 CA CYS A 26 25.719 32.392 22.825 1.00 0.00 C ATOM 368 C CYS A 26 26.133 33.228 21.601 1.00 0.00 C ATOM 369 O CYS A 26 26.732 34.306 21.706 1.00 0.00 O ATOM 370 CB CYS A 26 25.380 33.226 24.061 1.00 0.00 C ATOM 371 SG CYS A 26 24.554 32.286 25.376 1.00 0.00 S ATOM 0 H CYS A 26 27.426 31.758 23.848 1.00 0.00 H new ATOM 0 HA CYS A 26 24.802 31.881 22.533 1.00 0.00 H new ATOM 0 HB2 CYS A 26 26.298 33.659 24.459 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.739 34.056 23.763 1.00 0.00 H new ATOM 376 N HIS A 27 25.819 32.688 20.421 1.00 0.00 N ATOM 377 CA HIS A 27 26.167 33.220 19.094 1.00 0.00 C ATOM 378 C HIS A 27 25.607 34.615 18.796 1.00 0.00 C ATOM 379 O HIS A 27 26.223 35.348 18.026 1.00 0.00 O ATOM 380 CB HIS A 27 25.691 32.216 18.026 1.00 0.00 C ATOM 381 CG HIS A 27 24.258 31.761 18.197 1.00 0.00 C ATOM 382 ND1 HIS A 27 23.109 32.492 17.866 1.00 0.00 N ATOM 383 CD2 HIS A 27 23.878 30.601 18.807 1.00 0.00 C ATOM 384 CE1 HIS A 27 22.071 31.747 18.285 1.00 0.00 C ATOM 385 NE2 HIS A 27 22.504 30.606 18.848 1.00 0.00 N ATOM 0 H HIS A 27 25.286 31.821 20.358 1.00 0.00 H new ATOM 0 HA HIS A 27 27.250 33.342 19.077 1.00 0.00 H new ATOM 0 HB2 HIS A 27 25.801 32.671 17.041 1.00 0.00 H new ATOM 0 HB3 HIS A 27 26.343 31.343 18.048 1.00 0.00 H new ATOM 0 HD2 HIS A 27 24.531 29.828 19.185 1.00 0.00 H new ATOM 0 HE1 HIS A 27 21.033 32.027 18.183 1.00 0.00 H new ATOM 0 HE2 HIS A 27 21.915 29.871 19.238 1.00 0.00 H new ATOM 393 N THR A 28 24.488 35.015 19.406 1.00 0.00 N ATOM 394 CA THR A 28 23.777 36.259 19.054 1.00 0.00 C ATOM 395 C THR A 28 23.427 37.087 20.298 1.00 0.00 C ATOM 396 O THR A 28 22.932 36.506 21.273 1.00 0.00 O ATOM 397 CB THR A 28 22.523 35.930 18.230 1.00 0.00 C ATOM 398 OG1 THR A 28 22.919 35.232 17.070 1.00 0.00 O ATOM 399 CG2 THR A 28 21.757 37.163 17.757 1.00 0.00 C ATOM 0 H THR A 28 24.045 34.489 20.159 1.00 0.00 H new ATOM 0 HA THR A 28 24.443 36.872 18.447 1.00 0.00 H new ATOM 0 HB THR A 28 21.870 35.352 18.884 1.00 0.00 H new ATOM 0 HG1 THR A 28 22.990 34.276 17.272 1.00 0.00 H new ATOM 0 HG21 THR A 28 20.885 36.851 17.182 1.00 0.00 H new ATOM 0 HG22 THR A 28 21.434 37.744 18.621 1.00 0.00 H new ATOM 0 HG23 THR A 28 22.405 37.775 17.130 1.00 0.00 H new ATOM 407 N PRO A 29 23.638 38.422 20.299 1.00 0.00 N ATOM 408 CA PRO A 29 23.312 39.273 21.444 1.00 0.00 C ATOM 409 C PRO A 29 21.851 39.138 21.876 1.00 0.00 C ATOM 410 O PRO A 29 20.957 39.156 21.029 1.00 0.00 O ATOM 411 CB PRO A 29 23.632 40.708 21.017 1.00 0.00 C ATOM 412 CG PRO A 29 24.729 40.517 19.979 1.00 0.00 C ATOM 413 CD PRO A 29 24.309 39.224 19.281 1.00 0.00 C ATOM 0 HA PRO A 29 23.897 38.974 22.314 1.00 0.00 H new ATOM 0 HB2 PRO A 29 22.760 41.208 20.596 1.00 0.00 H new ATOM 0 HB3 PRO A 29 23.972 41.313 21.857 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.779 41.355 19.284 1.00 0.00 H new ATOM 0 HG3 PRO A 29 25.712 40.427 20.441 1.00 0.00 H new ATOM 0 HD2 PRO A 29 23.642 39.430 18.444 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.175 38.699 18.877 1.00 0.00 H new ATOM 421 N TRP A 30 21.601 39.004 23.183 1.00 0.00 N ATOM 422 CA TRP A 30 20.261 38.806 23.769 1.00 0.00 C ATOM 423 C TRP A 30 19.514 37.535 23.280 1.00 0.00 C ATOM 424 O TRP A 30 18.318 37.365 23.540 1.00 0.00 O ATOM 425 CB TRP A 30 19.453 40.110 23.599 1.00 0.00 C ATOM 426 CG TRP A 30 18.220 40.274 24.435 1.00 0.00 C ATOM 427 CD1 TRP A 30 16.945 40.262 23.982 1.00 0.00 C ATOM 428 CD2 TRP A 30 18.129 40.508 25.876 1.00 0.00 C ATOM 429 NE1 TRP A 30 16.076 40.473 25.035 1.00 0.00 N ATOM 430 CE2 TRP A 30 16.750 40.632 26.225 1.00 0.00 C ATOM 431 CE3 TRP A 30 19.070 40.634 26.923 1.00 0.00 C ATOM 432 CZ2 TRP A 30 16.326 40.866 27.541 1.00 0.00 C ATOM 433 CZ3 TRP A 30 18.653 40.861 28.250 1.00 0.00 C ATOM 434 CH2 TRP A 30 17.287 40.982 28.558 1.00 0.00 C ATOM 0 H TRP A 30 22.341 39.030 23.885 1.00 0.00 H new ATOM 0 HA TRP A 30 20.386 38.598 24.832 1.00 0.00 H new ATOM 0 HB2 TRP A 30 20.117 40.948 23.812 1.00 0.00 H new ATOM 0 HB3 TRP A 30 19.163 40.192 22.552 1.00 0.00 H new ATOM 0 HD1 TRP A 30 16.651 40.111 22.954 1.00 0.00 H new ATOM 0 HE1 TRP A 30 15.061 40.507 24.942 1.00 0.00 H new ATOM 0 HE3 TRP A 30 20.124 40.555 26.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 15.274 40.956 27.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.389 40.943 29.036 1.00 0.00 H new ATOM 0 HH2 TRP A 30 16.977 41.164 29.576 1.00 0.00 H new ATOM 445 N GLY A 31 20.176 36.629 22.550 1.00 0.00 N ATOM 446 CA GLY A 31 19.569 35.420 21.979 1.00 0.00 C ATOM 447 C GLY A 31 19.446 34.275 22.989 1.00 0.00 C ATOM 448 O GLY A 31 20.451 33.850 23.569 1.00 0.00 O ATOM 0 H GLY A 31 21.169 36.718 22.335 1.00 0.00 H new ATOM 0 HA2 GLY A 31 18.579 35.665 21.594 1.00 0.00 H new ATOM 0 HA3 GLY A 31 20.167 35.086 21.131 1.00 0.00 H new ATOM 452 N THR A 32 18.232 33.752 23.184 1.00 0.00 N ATOM 453 CA THR A 32 17.937 32.601 24.064 1.00 0.00 C ATOM 454 C THR A 32 18.359 31.251 23.447 1.00 0.00 C ATOM 455 O THR A 32 18.590 30.285 24.175 1.00 0.00 O ATOM 456 CB THR A 32 16.435 32.601 24.428 1.00 0.00 C ATOM 457 OG1 THR A 32 16.073 33.833 25.026 1.00 0.00 O ATOM 458 CG2 THR A 32 16.019 31.538 25.440 1.00 0.00 C ATOM 0 H THR A 32 17.400 34.122 22.725 1.00 0.00 H new ATOM 0 HA THR A 32 18.532 32.716 24.970 1.00 0.00 H new ATOM 0 HB THR A 32 15.939 32.408 23.477 1.00 0.00 H new ATOM 0 HG1 THR A 32 15.119 33.820 25.250 1.00 0.00 H new ATOM 0 HG21 THR A 32 14.949 31.617 25.632 1.00 0.00 H new ATOM 0 HG22 THR A 32 16.244 30.549 25.042 1.00 0.00 H new ATOM 0 HG23 THR A 32 16.566 31.688 26.371 1.00 0.00 H new ATOM 466 N ASN A 33 18.522 31.159 22.119 1.00 0.00 N ATOM 467 CA ASN A 33 18.887 29.929 21.394 1.00 0.00 C ATOM 468 C ASN A 33 20.382 29.508 21.518 1.00 0.00 C ATOM 469 O ASN A 33 20.915 28.908 20.578 1.00 0.00 O ATOM 470 CB ASN A 33 18.485 30.064 19.906 1.00 0.00 C ATOM 471 CG ASN A 33 17.007 30.183 19.573 1.00 0.00 C ATOM 472 OD1 ASN A 33 16.110 30.232 20.407 1.00 0.00 O ATOM 473 ND2 ASN A 33 16.728 30.179 18.290 1.00 0.00 N ATOM 0 H ASN A 33 18.400 31.961 21.500 1.00 0.00 H new ATOM 0 HA ASN A 33 18.330 29.125 21.875 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.990 30.942 19.502 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.878 29.198 19.374 1.00 0.00 H new ATOM 0 HD21 ASN A 33 15.757 30.217 17.979 1.00 0.00 H new ATOM 0 HD22 ASN A 33 17.482 30.138 17.604 1.00 0.00 H new ATOM 480 N CYS A 34 21.092 29.822 22.613 1.00 0.00 N ATOM 481 CA CYS A 34 22.518 29.472 22.782 1.00 0.00 C ATOM 482 C CYS A 34 22.756 27.959 22.582 1.00 0.00 C ATOM 483 O CYS A 34 21.913 27.141 22.970 1.00 0.00 O ATOM 484 CB CYS A 34 23.041 29.928 24.152 1.00 0.00 C ATOM 485 SG CYS A 34 22.783 31.676 24.561 1.00 0.00 S ATOM 0 H CYS A 34 20.697 30.325 23.408 1.00 0.00 H new ATOM 0 HA CYS A 34 23.077 30.002 22.011 1.00 0.00 H new ATOM 0 HB2 CYS A 34 22.563 29.321 24.921 1.00 0.00 H new ATOM 0 HB3 CYS A 34 24.110 29.718 24.199 1.00 0.00 H new ATOM 490 N ARG A 35 23.891 27.570 21.983 1.00 0.00 N ATOM 491 CA ARG A 35 24.123 26.194 21.496 1.00 0.00 C ATOM 492 C ARG A 35 25.574 25.742 21.648 1.00 0.00 C ATOM 493 O ARG A 35 26.491 26.548 21.519 1.00 0.00 O ATOM 494 CB ARG A 35 23.647 26.129 20.025 1.00 0.00 C ATOM 495 CG ARG A 35 23.223 24.721 19.590 1.00 0.00 C ATOM 496 CD ARG A 35 22.578 24.714 18.197 1.00 0.00 C ATOM 497 NE ARG A 35 22.051 23.378 17.859 1.00 0.00 N ATOM 498 CZ ARG A 35 20.907 22.827 18.226 1.00 0.00 C ATOM 499 NH1 ARG A 35 20.024 23.428 18.973 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 20.639 21.614 17.841 1.00 0.00 N ATOM 0 H ARG A 35 24.678 28.198 21.820 1.00 0.00 H new ATOM 0 HA ARG A 35 23.552 25.497 22.109 1.00 0.00 H new ATOM 0 HB2 ARG A 35 22.808 26.812 19.891 1.00 0.00 H new ATOM 0 HB3 ARG A 35 24.449 26.477 19.374 1.00 0.00 H new ATOM 0 HG2 ARG A 35 24.094 24.065 19.589 1.00 0.00 H new ATOM 0 HG3 ARG A 35 22.519 24.315 20.316 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.770 25.445 18.164 1.00 0.00 H new ATOM 0 HD3 ARG A 35 23.313 25.017 17.452 1.00 0.00 H new ATOM 0 HE ARG A 35 22.648 22.804 17.264 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.199 24.376 19.307 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.158 22.951 19.223 1.00 0.00 H new ATOM 0 HH21 ARG A 35 21.307 21.103 17.265 1.00 0.00 H new ATOM 0 HH22 ARG A 35 19.761 21.174 18.116 1.00 0.00 H new ATOM 514 N CYS A 36 25.795 24.449 21.888 1.00 0.00 N ATOM 515 CA CYS A 36 27.128 23.839 21.981 1.00 0.00 C ATOM 516 C CYS A 36 27.833 23.734 20.610 1.00 0.00 C ATOM 517 O CYS A 36 28.155 22.642 20.149 1.00 0.00 O ATOM 518 CB CYS A 36 27.004 22.478 22.679 1.00 0.00 C ATOM 519 SG CYS A 36 26.500 22.544 24.413 1.00 0.00 S ATOM 0 H CYS A 36 25.038 23.780 22.027 1.00 0.00 H new ATOM 0 HA CYS A 36 27.768 24.489 22.578 1.00 0.00 H new ATOM 0 HB2 CYS A 36 26.283 21.871 22.131 1.00 0.00 H new ATOM 0 HB3 CYS A 36 27.965 21.967 22.616 1.00 0.00 H new ATOM 524 N ASP A 37 28.045 24.858 19.920 1.00 0.00 N ATOM 525 CA ASP A 37 28.488 24.925 18.516 1.00 0.00 C ATOM 526 C ASP A 37 29.864 25.604 18.318 1.00 0.00 C ATOM 527 O ASP A 37 30.164 26.118 17.234 1.00 0.00 O ATOM 528 CB ASP A 37 27.360 25.560 17.678 1.00 0.00 C ATOM 529 CG ASP A 37 27.465 25.247 16.182 1.00 0.00 C ATOM 530 OD1 ASP A 37 27.642 24.065 15.809 1.00 0.00 O ATOM 531 OD2 ASP A 37 27.332 26.178 15.355 1.00 0.00 O1- ATOM 0 H ASP A 37 27.910 25.781 20.334 1.00 0.00 H new ATOM 0 HA ASP A 37 28.668 23.910 18.161 1.00 0.00 H new ATOM 0 HB2 ASP A 37 26.398 25.206 18.049 1.00 0.00 H new ATOM 0 HB3 ASP A 37 27.378 26.641 17.818 1.00 0.00 H new ATOM 536 N ARG A 38 30.709 25.629 19.362 1.00 0.00 N ATOM 537 CA ARG A 38 32.092 26.145 19.325 1.00 0.00 C ATOM 538 C ARG A 38 33.010 25.388 20.297 1.00 0.00 C ATOM 539 O ARG A 38 32.586 25.003 21.386 1.00 0.00 O ATOM 540 CB ARG A 38 32.077 27.672 19.567 1.00 0.00 C ATOM 541 CG ARG A 38 33.430 28.375 19.344 1.00 0.00 C ATOM 542 CD ARG A 38 33.261 29.904 19.365 1.00 0.00 C ATOM 543 NE ARG A 38 34.557 30.614 19.376 1.00 0.00 N ATOM 544 CZ ARG A 38 35.210 31.139 18.352 1.00 0.00 C ATOM 545 NH1 ARG A 38 34.814 31.074 17.114 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 36.322 31.779 18.539 1.00 0.00 N ATOM 0 H ARG A 38 30.443 25.281 20.283 1.00 0.00 H new ATOM 0 HA ARG A 38 32.516 25.968 18.336 1.00 0.00 H new ATOM 0 HB2 ARG A 38 31.336 28.123 18.907 1.00 0.00 H new ATOM 0 HB3 ARG A 38 31.750 27.860 20.589 1.00 0.00 H new ATOM 0 HG2 ARG A 38 34.135 28.072 20.118 1.00 0.00 H new ATOM 0 HG3 ARG A 38 33.853 28.064 18.389 1.00 0.00 H new ATOM 0 HD2 ARG A 38 32.687 30.215 18.492 1.00 0.00 H new ATOM 0 HD3 ARG A 38 32.685 30.191 20.245 1.00 0.00 H new ATOM 0 HE ARG A 38 35.004 30.712 20.287 1.00 0.00 H new ATOM 0 HH11 ARG A 38 33.945 30.593 16.881 1.00 0.00 H new ATOM 0 HH12 ARG A 38 35.372 31.504 16.377 1.00 0.00 H new ATOM 0 HH21 ARG A 38 36.700 31.881 19.481 1.00 0.00 H new ATOM 0 HH22 ARG A 38 36.819 32.181 17.744 1.00 0.00 H new ATOM 560 N THR A 39 34.267 25.191 19.896 1.00 0.00 N ATOM 561 CA THR A 39 35.352 24.612 20.709 1.00 0.00 C ATOM 562 C THR A 39 36.328 25.702 21.162 1.00 0.00 C ATOM 563 O THR A 39 36.815 26.481 20.338 1.00 0.00 O ATOM 564 CB THR A 39 36.095 23.512 19.932 1.00 0.00 C ATOM 565 OG1 THR A 39 35.232 22.416 19.716 1.00 0.00 O ATOM 566 CG2 THR A 39 37.312 22.970 20.679 1.00 0.00 C ATOM 0 H THR A 39 34.576 25.439 18.956 1.00 0.00 H new ATOM 0 HA THR A 39 34.905 24.159 21.594 1.00 0.00 H new ATOM 0 HB THR A 39 36.424 23.973 19.001 1.00 0.00 H new ATOM 0 HG1 THR A 39 35.708 21.718 19.219 1.00 0.00 H new ATOM 0 HG21 THR A 39 37.793 22.197 20.079 1.00 0.00 H new ATOM 0 HG22 THR A 39 38.018 23.780 20.861 1.00 0.00 H new ATOM 0 HG23 THR A 39 36.995 22.545 21.631 1.00 0.00 H new ATOM 574 N ARG A 40 36.628 25.753 22.465 1.00 0.00 N ATOM 575 CA ARG A 40 37.456 26.795 23.101 1.00 0.00 C ATOM 576 C ARG A 40 38.943 26.735 22.733 1.00 0.00 C ATOM 577 O ARG A 40 39.471 25.678 22.369 1.00 0.00 O ATOM 578 CB ARG A 40 37.232 26.758 24.624 1.00 0.00 C ATOM 579 CG ARG A 40 37.893 25.554 25.323 1.00 0.00 C ATOM 580 CD ARG A 40 37.169 25.176 26.620 1.00 0.00 C ATOM 581 NE ARG A 40 37.164 26.270 27.607 1.00 0.00 N ATOM 582 CZ ARG A 40 37.973 26.421 28.636 1.00 0.00 C ATOM 583 NH1 ARG A 40 38.942 25.604 28.926 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 37.808 27.439 29.420 1.00 0.00 N ATOM 0 H ARG A 40 36.294 25.053 23.128 1.00 0.00 H new ATOM 0 HA ARG A 40 37.127 27.756 22.704 1.00 0.00 H new ATOM 0 HB2 ARG A 40 37.621 27.678 25.061 1.00 0.00 H new ATOM 0 HB3 ARG A 40 36.161 26.738 24.823 1.00 0.00 H new ATOM 0 HG2 ARG A 40 37.896 24.699 24.647 1.00 0.00 H new ATOM 0 HG3 ARG A 40 38.934 25.790 25.544 1.00 0.00 H new ATOM 0 HD2 ARG A 40 36.141 24.895 26.389 1.00 0.00 H new ATOM 0 HD3 ARG A 40 37.648 24.300 27.057 1.00 0.00 H new ATOM 0 HE ARG A 40 36.454 26.992 27.479 1.00 0.00 H new ATOM 0 HH11 ARG A 40 39.112 24.786 28.340 1.00 0.00 H new ATOM 0 HH12 ARG A 40 39.532 25.781 29.739 1.00 0.00 H new ATOM 0 HH21 ARG A 40 37.061 28.108 29.236 1.00 0.00 H new ATOM 0 HH22 ARG A 40 38.425 27.571 30.221 1.00 0.00 H new ATOM 598 N LEU A 41 39.631 27.867 22.883 1.00 0.00 N ATOM 599 CA LEU A 41 41.061 28.019 22.588 1.00 0.00 C ATOM 600 C LEU A 41 41.939 27.032 23.379 1.00 0.00 C ATOM 601 O LEU A 41 42.797 26.374 22.796 1.00 0.00 O ATOM 602 CB LEU A 41 41.456 29.487 22.847 1.00 0.00 C ATOM 603 CG LEU A 41 42.949 29.810 22.636 1.00 0.00 C ATOM 604 CD1 LEU A 41 43.393 29.586 21.191 1.00 0.00 C ATOM 605 CD2 LEU A 41 43.215 31.272 22.998 1.00 0.00 C ATOM 0 H LEU A 41 39.201 28.727 23.222 1.00 0.00 H new ATOM 0 HA LEU A 41 41.236 27.773 21.541 1.00 0.00 H new ATOM 0 HB2 LEU A 41 40.866 30.127 22.191 1.00 0.00 H new ATOM 0 HB3 LEU A 41 41.186 29.744 23.871 1.00 0.00 H new ATOM 0 HG LEU A 41 43.515 29.136 23.279 1.00 0.00 H new ATOM 0 HD11 LEU A 41 44.452 29.827 21.094 1.00 0.00 H new ATOM 0 HD12 LEU A 41 43.232 28.543 20.918 1.00 0.00 H new ATOM 0 HD13 LEU A 41 42.812 30.228 20.528 1.00 0.00 H new ATOM 0 HD21 LEU A 41 44.271 31.498 22.848 1.00 0.00 H new ATOM 0 HD22 LEU A 41 42.612 31.920 22.362 1.00 0.00 H new ATOM 0 HD23 LEU A 41 42.952 31.442 24.042 1.00 0.00 H new ATOM 617 N PHE A 42 41.707 26.866 24.684 1.00 0.00 N ATOM 618 CA PHE A 42 42.520 26.004 25.561 1.00 0.00 C ATOM 619 C PHE A 42 42.129 24.510 25.535 1.00 0.00 C ATOM 620 O PHE A 42 42.430 23.778 26.478 1.00 0.00 O ATOM 621 CB PHE A 42 42.543 26.572 26.994 1.00 0.00 C ATOM 622 CG PHE A 42 42.968 28.026 27.152 1.00 0.00 C ATOM 623 CD1 PHE A 42 43.923 28.615 26.296 1.00 0.00 C ATOM 624 CD2 PHE A 42 42.412 28.793 28.194 1.00 0.00 C ATOM 625 CE1 PHE A 42 44.286 29.965 26.459 1.00 0.00 C ATOM 626 CE2 PHE A 42 42.777 30.140 28.359 1.00 0.00 C ATOM 627 CZ PHE A 42 43.708 30.730 27.486 1.00 0.00 C ATOM 0 H PHE A 42 40.941 27.330 25.172 1.00 0.00 H new ATOM 0 HA PHE A 42 43.531 26.022 25.154 1.00 0.00 H new ATOM 0 HB2 PHE A 42 41.545 26.462 27.419 1.00 0.00 H new ATOM 0 HB3 PHE A 42 43.214 25.956 27.593 1.00 0.00 H new ATOM 0 HD1 PHE A 42 44.377 28.027 25.512 1.00 0.00 H new ATOM 0 HD2 PHE A 42 41.701 28.343 28.871 1.00 0.00 H new ATOM 0 HE1 PHE A 42 45.009 30.413 25.794 1.00 0.00 H new ATOM 0 HE2 PHE A 42 42.342 30.723 29.157 1.00 0.00 H new ATOM 0 HZ PHE A 42 43.978 31.769 27.605 1.00 0.00 H new ATOM 637 N CYS A 43 41.460 24.022 24.483 1.00 0.00 N ATOM 638 CA CYS A 43 41.014 22.621 24.382 1.00 0.00 C ATOM 639 C CYS A 43 42.155 21.591 24.569 1.00 0.00 C ATOM 640 O CYS A 43 41.949 20.538 25.183 1.00 0.00 O ATOM 641 CB CYS A 43 40.293 22.446 23.038 1.00 0.00 C ATOM 642 SG CYS A 43 39.900 20.743 22.543 1.00 0.00 S ATOM 0 H CYS A 43 41.210 24.588 23.672 1.00 0.00 H new ATOM 0 HA CYS A 43 40.330 22.415 25.205 1.00 0.00 H new ATOM 0 HB2 CYS A 43 39.363 23.014 23.073 1.00 0.00 H new ATOM 0 HB3 CYS A 43 40.910 22.894 22.259 1.00 0.00 H new ATOM 647 N THR A 44 43.380 21.904 24.135 1.00 0.00 N ATOM 648 CA THR A 44 44.537 21.000 24.278 1.00 0.00 C ATOM 649 C THR A 44 45.140 20.940 25.697 1.00 0.00 C ATOM 650 O THR A 44 46.082 20.170 25.910 1.00 0.00 O ATOM 651 CB THR A 44 45.631 21.301 23.241 1.00 0.00 C ATOM 652 OG1 THR A 44 46.242 22.541 23.503 1.00 0.00 O ATOM 653 CG2 THR A 44 45.118 21.317 21.800 1.00 0.00 C ATOM 0 H THR A 44 43.602 22.787 23.675 1.00 0.00 H new ATOM 0 HA THR A 44 44.127 20.008 24.087 1.00 0.00 H new ATOM 0 HB THR A 44 46.349 20.486 23.336 1.00 0.00 H new ATOM 0 HG1 THR A 44 46.936 22.712 22.832 1.00 0.00 H new ATOM 0 HG21 THR A 44 45.943 21.536 21.122 1.00 0.00 H new ATOM 0 HG22 THR A 44 44.694 20.343 21.554 1.00 0.00 H new ATOM 0 HG23 THR A 44 44.350 22.084 21.696 1.00 0.00 H new ATOM 661 N GLU A 45 44.621 21.687 26.684 1.00 0.00 N ATOM 662 CA GLU A 45 45.049 21.544 28.088 1.00 0.00 C ATOM 663 C GLU A 45 44.539 20.231 28.705 1.00 0.00 C ATOM 664 O GLU A 45 43.378 19.852 28.528 1.00 0.00 O ATOM 665 CB GLU A 45 44.685 22.782 28.943 1.00 0.00 C ATOM 666 CG GLU A 45 43.303 22.805 29.630 1.00 0.00 C ATOM 667 CD GLU A 45 43.182 21.944 30.906 1.00 0.00 C ATOM 668 OE1 GLU A 45 44.171 21.800 31.673 1.00 0.00 O ATOM 669 OE2 GLU A 45 42.072 21.422 31.170 1.00 0.00 O1- ATOM 0 H GLU A 45 43.904 22.397 26.537 1.00 0.00 H new ATOM 0 HA GLU A 45 46.138 21.490 28.086 1.00 0.00 H new ATOM 0 HB2 GLU A 45 45.445 22.889 29.717 1.00 0.00 H new ATOM 0 HB3 GLU A 45 44.755 23.662 28.304 1.00 0.00 H new ATOM 0 HG2 GLU A 45 43.060 23.837 29.884 1.00 0.00 H new ATOM 0 HG3 GLU A 45 42.554 22.468 28.913 1.00 0.00 H new ATOM 676 N ASP A 46 45.400 19.561 29.472 1.00 0.00 N ATOM 677 CA ASP A 46 45.101 18.346 30.247 1.00 0.00 C ATOM 678 C ASP A 46 45.872 18.288 31.564 1.00 0.00 C ATOM 679 O ASP A 46 45.260 17.885 32.574 1.00 0.00 O ATOM 680 CB ASP A 46 45.310 17.093 29.370 1.00 0.00 C ATOM 681 CG ASP A 46 44.137 16.827 28.411 1.00 0.00 C ATOM 682 OD1 ASP A 46 44.345 16.719 27.174 1.00 0.00 O ATOM 683 OD2 ASP A 46 42.988 16.701 28.902 1.00 0.00 O1- ATOM 684 OXT ASP A 46 47.055 18.703 31.614 1.00 0.00 O1- ATOM 0 H ASP A 46 46.369 19.860 29.578 1.00 0.00 H new ATOM 0 HA ASP A 46 44.051 18.376 30.536 1.00 0.00 H new ATOM 0 HB2 ASP A 46 46.226 17.211 28.791 1.00 0.00 H new ATOM 0 HB3 ASP A 46 45.449 16.225 30.014 1.00 0.00 H new TER 689 ASP A 46