USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 28 LYS NZ :NH3+ -111:sc= -1.52! (180deg=-7.89!) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0.634 USER MOD Set 2.1: A 14 TYR OH : rot 71:sc= 1.97 USER MOD Set 2.2: A 16 SER OG : rot 66:sc= 1.96 USER MOD Set 3.1: A 6 SER OG : rot -40:sc= 1.32 USER MOD Set 3.2: A 13 ASN : amide:sc= -0.664! C(o=1.1!,f=-0.23!) USER MOD Set 3.3: A 39 ASN : amide:sc= 0.464 K(o=1.1,f=-4.4!) USER MOD Single : A 1 ASP N :NH3+ -176:sc= 1.02 (180deg=0.989) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 118:sc= 1.25 USER MOD Single : A 19 ASN :FLIP amide:sc= -2.28 F(o=-4,f=-2.3) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.879 USER MOD Single : A 31 HIS : no HE2:sc= -1.8 K(o=-1.8,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.918 -0.394 0.073 1.00 0.00 N ATOM 2 CA ASP A 1 1.928 -0.177 -0.992 1.00 0.00 C ATOM 3 C ASP A 1 2.397 -1.560 -1.462 1.00 0.00 C ATOM 4 O ASP A 1 2.208 -2.546 -0.763 1.00 0.00 O ATOM 5 CB ASP A 1 3.117 0.634 -0.418 1.00 0.00 C ATOM 6 CG ASP A 1 2.640 1.857 0.401 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.432 1.981 0.564 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.537 2.568 0.812 1.00 0.00 O ATOM 0 H1 ASP A 1 0.525 0.522 0.371 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.153 -0.996 -0.292 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.367 -0.860 0.887 1.00 0.00 H new ATOM 0 HA ASP A 1 1.509 0.383 -1.828 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.725 -0.012 0.215 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.755 0.971 -1.235 1.00 0.00 H new ATOM 15 N LYS A 2 2.980 -1.574 -2.635 1.00 0.00 N ATOM 16 CA LYS A 2 3.494 -2.813 -3.245 1.00 0.00 C ATOM 17 C LYS A 2 4.926 -2.586 -3.717 1.00 0.00 C ATOM 18 O LYS A 2 5.163 -2.090 -4.802 1.00 0.00 O ATOM 19 CB LYS A 2 2.550 -3.176 -4.397 1.00 0.00 C ATOM 20 CG LYS A 2 1.760 -4.492 -4.085 1.00 0.00 C ATOM 21 CD LYS A 2 1.185 -4.471 -2.657 1.00 0.00 C ATOM 22 CE LYS A 2 0.325 -5.681 -2.372 1.00 0.00 C ATOM 23 NZ LYS A 2 0.017 -5.641 -0.908 1.00 0.00 N ATOM 0 H LYS A 2 3.120 -0.740 -3.206 1.00 0.00 H new ATOM 0 HA LYS A 2 3.522 -3.639 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.849 -2.359 -4.568 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.123 -3.301 -5.315 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.950 -4.612 -4.804 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.420 -5.352 -4.202 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.003 -4.431 -1.938 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.594 -3.566 -2.518 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.591 -5.655 -2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.848 -6.601 -2.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.577 -6.457 -0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.904 -5.677 -0.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.490 -4.761 -0.684 1.00 0.00 H new ATOM 37 N LEU A 3 5.831 -2.947 -2.843 1.00 0.00 N ATOM 38 CA LEU A 3 7.280 -2.800 -3.143 1.00 0.00 C ATOM 39 C LEU A 3 7.576 -3.547 -4.449 1.00 0.00 C ATOM 40 O LEU A 3 6.786 -4.361 -4.900 1.00 0.00 O ATOM 41 CB LEU A 3 8.081 -3.391 -1.922 1.00 0.00 C ATOM 42 CG LEU A 3 9.645 -3.163 -2.003 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.208 -3.113 -0.603 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.350 -4.329 -2.654 1.00 0.00 C ATOM 0 H LEU A 3 5.621 -3.341 -1.926 1.00 0.00 H new ATOM 0 HA LEU A 3 7.575 -1.760 -3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.706 -2.940 -1.003 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.884 -4.461 -1.856 1.00 0.00 H new ATOM 0 HG LEU A 3 9.799 -2.246 -2.571 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.286 -2.956 -0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.745 -2.293 -0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.000 -4.054 -0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.422 -4.132 -2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.166 -5.234 -2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.972 -4.463 -3.667 1.00 0.00 H new ATOM 56 N ILE A 4 8.707 -3.226 -4.999 1.00 0.00 N ATOM 57 CA ILE A 4 9.149 -3.864 -6.261 1.00 0.00 C ATOM 58 C ILE A 4 10.621 -4.258 -6.134 1.00 0.00 C ATOM 59 O ILE A 4 10.993 -5.348 -6.528 1.00 0.00 O ATOM 60 CB ILE A 4 8.857 -2.854 -7.403 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.208 -1.406 -6.973 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.400 -2.997 -7.771 1.00 0.00 C ATOM 63 CD1 ILE A 4 8.591 -0.411 -7.926 1.00 0.00 C ATOM 0 H ILE A 4 9.355 -2.536 -4.620 1.00 0.00 H new ATOM 0 HA ILE A 4 8.615 -4.788 -6.484 1.00 0.00 H new ATOM 0 HB ILE A 4 9.479 -3.067 -8.272 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.847 -1.222 -5.961 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.290 -1.278 -6.953 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.157 -2.300 -8.573 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.207 -4.017 -8.105 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.782 -2.778 -6.901 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.846 0.601 -7.611 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.973 -0.585 -8.932 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.507 -0.529 -7.924 1.00 0.00 H new ATOM 75 N GLY A 5 11.406 -3.368 -5.580 1.00 0.00 N ATOM 76 CA GLY A 5 12.851 -3.660 -5.412 1.00 0.00 C ATOM 77 C GLY A 5 13.570 -2.419 -4.898 1.00 0.00 C ATOM 78 O GLY A 5 12.991 -1.587 -4.214 1.00 0.00 O ATOM 0 H GLY A 5 11.104 -2.455 -5.239 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.986 -4.486 -4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.281 -3.974 -6.363 1.00 0.00 H new ATOM 82 N SER A 6 14.821 -2.328 -5.262 1.00 0.00 N ATOM 83 CA SER A 6 15.630 -1.189 -4.831 1.00 0.00 C ATOM 84 C SER A 6 15.640 -0.120 -5.918 1.00 0.00 C ATOM 85 O SER A 6 15.179 -0.344 -7.013 1.00 0.00 O ATOM 86 CB SER A 6 16.962 -1.800 -4.512 1.00 0.00 C ATOM 87 OG SER A 6 16.674 -2.506 -3.304 1.00 0.00 O ATOM 0 H SER A 6 15.307 -3.009 -5.845 1.00 0.00 H new ATOM 0 HA SER A 6 15.255 -0.656 -3.957 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.307 -2.466 -5.303 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.735 -1.045 -4.371 1.00 0.00 H new ATOM 0 HG SER A 6 16.081 -1.965 -2.742 1.00 0.00 H new ATOM 93 N CYS A 7 16.154 1.022 -5.598 1.00 0.00 N ATOM 94 CA CYS A 7 16.233 2.168 -6.535 1.00 0.00 C ATOM 95 C CYS A 7 17.582 2.859 -6.337 1.00 0.00 C ATOM 96 O CYS A 7 17.675 4.071 -6.285 1.00 0.00 O ATOM 97 CB CYS A 7 15.047 3.158 -6.250 1.00 0.00 C ATOM 98 SG CYS A 7 15.089 4.724 -7.160 1.00 0.00 S ATOM 0 H CYS A 7 16.544 1.219 -4.676 1.00 0.00 H new ATOM 0 HA CYS A 7 16.152 1.829 -7.568 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.111 2.650 -6.482 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.033 3.380 -5.183 1.00 0.00 H new ATOM 103 N VAL A 8 18.607 2.047 -6.228 1.00 0.00 N ATOM 104 CA VAL A 8 19.986 2.578 -6.033 1.00 0.00 C ATOM 105 C VAL A 8 20.839 2.107 -7.214 1.00 0.00 C ATOM 106 O VAL A 8 20.860 0.930 -7.541 1.00 0.00 O ATOM 107 CB VAL A 8 20.572 2.035 -4.684 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.988 2.514 -4.458 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.741 2.544 -3.534 1.00 0.00 C ATOM 0 H VAL A 8 18.542 1.030 -6.267 1.00 0.00 H new ATOM 0 HA VAL A 8 19.980 3.667 -5.988 1.00 0.00 H new ATOM 0 HB VAL A 8 20.559 0.947 -4.741 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.360 2.117 -3.513 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.624 2.167 -5.273 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.003 3.603 -4.425 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.148 2.167 -2.596 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.760 3.634 -3.526 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.713 2.200 -3.648 1.00 0.00 H new ATOM 119 N TRP A 9 21.525 3.053 -7.806 1.00 0.00 N ATOM 120 CA TRP A 9 22.386 2.707 -8.963 1.00 0.00 C ATOM 121 C TRP A 9 23.668 2.080 -8.412 1.00 0.00 C ATOM 122 O TRP A 9 24.729 2.674 -8.394 1.00 0.00 O ATOM 123 CB TRP A 9 22.695 3.991 -9.808 1.00 0.00 C ATOM 124 CG TRP A 9 22.053 3.791 -11.198 1.00 0.00 C ATOM 125 CD1 TRP A 9 20.961 4.449 -11.690 1.00 0.00 C ATOM 126 CD2 TRP A 9 22.488 2.911 -12.129 1.00 0.00 C ATOM 127 NE1 TRP A 9 20.812 3.916 -12.891 1.00 0.00 N ATOM 128 CE2 TRP A 9 21.676 2.982 -13.254 1.00 0.00 C ATOM 129 CE3 TRP A 9 23.552 2.010 -12.105 1.00 0.00 C ATOM 130 CZ2 TRP A 9 21.917 2.164 -14.354 1.00 0.00 C ATOM 131 CZ3 TRP A 9 23.797 1.188 -13.204 1.00 0.00 C ATOM 132 CH2 TRP A 9 22.980 1.265 -14.330 1.00 0.00 C ATOM 0 H TRP A 9 21.523 4.037 -7.538 1.00 0.00 H new ATOM 0 HA TRP A 9 21.886 2.000 -9.625 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.290 4.878 -9.321 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.771 4.141 -9.899 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.366 5.215 -11.215 1.00 0.00 H new ATOM 0 HE1 TRP A 9 20.060 4.213 -13.513 1.00 0.00 H new ATOM 0 HE3 TRP A 9 24.187 1.949 -11.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 21.281 2.226 -15.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 24.621 0.491 -13.183 1.00 0.00 H new ATOM 0 HH2 TRP A 9 23.171 0.629 -15.182 1.00 0.00 H new ATOM 143 N GLY A 10 23.499 0.859 -7.971 1.00 0.00 N ATOM 144 CA GLY A 10 24.624 0.074 -7.399 1.00 0.00 C ATOM 145 C GLY A 10 24.175 -0.712 -6.174 1.00 0.00 C ATOM 146 O GLY A 10 24.723 -0.547 -5.100 1.00 0.00 O ATOM 0 H GLY A 10 22.606 0.366 -7.986 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.014 -0.611 -8.152 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.439 0.745 -7.126 1.00 0.00 H new ATOM 150 N ALA A 11 23.186 -1.546 -6.383 1.00 0.00 N ATOM 151 CA ALA A 11 22.635 -2.385 -5.288 1.00 0.00 C ATOM 152 C ALA A 11 21.955 -3.620 -5.889 1.00 0.00 C ATOM 153 O ALA A 11 21.810 -3.730 -7.094 1.00 0.00 O ATOM 154 CB ALA A 11 21.629 -1.571 -4.512 1.00 0.00 C ATOM 0 H ALA A 11 22.732 -1.679 -7.287 1.00 0.00 H new ATOM 0 HA ALA A 11 23.435 -2.708 -4.622 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.217 -2.176 -3.705 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.118 -0.691 -4.093 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.825 -1.257 -5.177 1.00 0.00 H new ATOM 160 N VAL A 12 21.542 -4.495 -5.009 1.00 0.00 N ATOM 161 CA VAL A 12 20.865 -5.750 -5.438 1.00 0.00 C ATOM 162 C VAL A 12 19.407 -5.400 -5.738 1.00 0.00 C ATOM 163 O VAL A 12 18.970 -4.294 -5.469 1.00 0.00 O ATOM 164 CB VAL A 12 20.977 -6.807 -4.288 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.682 -8.213 -4.758 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.348 -6.782 -3.653 1.00 0.00 C ATOM 0 H VAL A 12 21.647 -4.390 -4.000 1.00 0.00 H new ATOM 0 HA VAL A 12 21.326 -6.178 -6.329 1.00 0.00 H new ATOM 0 HB VAL A 12 20.223 -6.526 -3.552 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.774 -8.904 -3.920 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.668 -8.259 -5.156 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.390 -8.492 -5.538 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.395 -7.527 -2.858 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.102 -7.008 -4.407 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.537 -5.793 -3.235 1.00 0.00 H new ATOM 176 N ASN A 13 18.706 -6.369 -6.276 1.00 0.00 N ATOM 177 CA ASN A 13 17.274 -6.202 -6.650 1.00 0.00 C ATOM 178 C ASN A 13 17.090 -4.823 -7.291 1.00 0.00 C ATOM 179 O ASN A 13 16.044 -4.214 -7.182 1.00 0.00 O ATOM 180 CB ASN A 13 16.363 -6.352 -5.367 1.00 0.00 C ATOM 181 CG ASN A 13 17.157 -6.202 -4.063 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.824 -7.124 -3.646 1.00 0.00 O ATOM 183 ND2 ASN A 13 17.159 -5.105 -3.369 1.00 0.00 N ATOM 0 H ASN A 13 19.083 -7.295 -6.476 1.00 0.00 H new ATOM 0 HA ASN A 13 16.980 -6.971 -7.365 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.573 -5.601 -5.396 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.877 -7.327 -5.383 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.707 -5.045 -2.511 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.612 -4.303 -3.682 1.00 0.00 H new ATOM 190 N TYR A 14 18.148 -4.390 -7.937 1.00 0.00 N ATOM 191 CA TYR A 14 18.128 -3.075 -8.610 1.00 0.00 C ATOM 192 C TYR A 14 16.902 -2.970 -9.526 1.00 0.00 C ATOM 193 O TYR A 14 16.572 -3.923 -10.207 1.00 0.00 O ATOM 194 CB TYR A 14 19.442 -2.928 -9.406 1.00 0.00 C ATOM 195 CG TYR A 14 19.397 -1.608 -10.177 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.127 -0.418 -9.527 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.614 -1.601 -11.538 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.072 0.760 -10.229 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.560 -0.423 -12.238 1.00 0.00 C ATOM 200 CZ TYR A 14 19.286 0.757 -11.587 1.00 0.00 C ATOM 201 OH TYR A 14 19.214 1.929 -12.302 1.00 0.00 O ATOM 0 H TYR A 14 19.025 -4.904 -8.021 1.00 0.00 H new ATOM 0 HA TYR A 14 18.055 -2.269 -7.880 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.298 -2.943 -8.731 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.564 -3.765 -10.094 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.958 -0.415 -8.460 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.827 -2.525 -12.054 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.861 1.687 -9.716 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.733 -0.422 -13.304 1.00 0.00 H new ATOM 0 HH TYR A 14 19.984 2.494 -12.082 1.00 0.00 H new ATOM 211 N THR A 15 16.283 -1.815 -9.511 1.00 0.00 N ATOM 212 CA THR A 15 15.095 -1.632 -10.364 1.00 0.00 C ATOM 213 C THR A 15 15.517 -1.064 -11.714 1.00 0.00 C ATOM 214 O THR A 15 15.532 -1.800 -12.676 1.00 0.00 O ATOM 215 CB THR A 15 14.123 -0.716 -9.601 1.00 0.00 C ATOM 216 OG1 THR A 15 13.554 -1.550 -8.605 1.00 0.00 O ATOM 217 CG2 THR A 15 12.887 -0.323 -10.363 1.00 0.00 C ATOM 0 H THR A 15 16.553 -1.008 -8.949 1.00 0.00 H new ATOM 0 HA THR A 15 14.591 -2.575 -10.575 1.00 0.00 H new ATOM 0 HB THR A 15 14.690 0.169 -9.313 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.790 -1.207 -7.718 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.266 0.322 -9.741 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.173 0.212 -11.269 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.325 -1.218 -10.632 1.00 0.00 H new ATOM 225 N SER A 16 15.843 0.200 -11.774 1.00 0.00 N ATOM 226 CA SER A 16 16.270 0.866 -13.039 1.00 0.00 C ATOM 227 C SER A 16 15.027 1.390 -13.742 1.00 0.00 C ATOM 228 O SER A 16 15.074 2.425 -14.378 1.00 0.00 O ATOM 229 CB SER A 16 17.012 -0.096 -14.022 1.00 0.00 C ATOM 230 OG SER A 16 18.081 0.715 -14.505 1.00 0.00 O ATOM 0 H SER A 16 15.830 0.821 -10.965 1.00 0.00 H new ATOM 0 HA SER A 16 16.966 1.660 -12.770 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.378 -0.989 -13.516 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.361 -0.431 -14.829 1.00 0.00 H new ATOM 0 HG SER A 16 18.691 0.925 -13.768 1.00 0.00 H new ATOM 236 N ASP A 17 13.953 0.657 -13.639 1.00 0.00 N ATOM 237 CA ASP A 17 12.680 1.063 -14.264 1.00 0.00 C ATOM 238 C ASP A 17 11.525 0.768 -13.311 1.00 0.00 C ATOM 239 O ASP A 17 10.767 -0.150 -13.516 1.00 0.00 O ATOM 240 CB ASP A 17 12.585 0.299 -15.601 1.00 0.00 C ATOM 241 CG ASP A 17 12.781 -1.211 -15.446 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.942 -1.531 -15.267 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.801 -1.936 -15.515 1.00 0.00 O ATOM 0 H ASP A 17 13.912 -0.228 -13.133 1.00 0.00 H new ATOM 0 HA ASP A 17 12.630 2.133 -14.466 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.611 0.488 -16.052 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.336 0.688 -16.289 1.00 0.00 H new ATOM 248 N CYS A 18 11.431 1.559 -12.268 1.00 0.00 N ATOM 249 CA CYS A 18 10.343 1.385 -11.257 1.00 0.00 C ATOM 250 C CYS A 18 9.047 1.084 -12.003 1.00 0.00 C ATOM 251 O CYS A 18 8.564 -0.031 -11.980 1.00 0.00 O ATOM 252 CB CYS A 18 10.291 2.694 -10.418 1.00 0.00 C ATOM 253 SG CYS A 18 9.642 2.661 -8.729 1.00 0.00 S ATOM 0 H CYS A 18 12.072 2.328 -12.073 1.00 0.00 H new ATOM 0 HA CYS A 18 10.513 0.554 -10.573 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.306 3.087 -10.367 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.697 3.415 -10.979 1.00 0.00 H new ATOM 258 N ASN A 19 8.523 2.087 -12.660 1.00 0.00 N ATOM 259 CA ASN A 19 7.265 1.920 -13.434 1.00 0.00 C ATOM 260 C ASN A 19 7.309 0.591 -14.190 1.00 0.00 C ATOM 261 O ASN A 19 6.296 -0.040 -14.397 1.00 0.00 O ATOM 262 CB ASN A 19 7.113 3.049 -14.436 1.00 0.00 C ATOM 263 CG ASN A 19 5.625 3.162 -14.764 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.993 2.159 -15.278 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 5.000 4.176 -14.551 1.00 0.00 N flip ATOM 0 H ASN A 19 8.922 3.025 -12.691 1.00 0.00 H new ATOM 0 HA ASN A 19 6.421 1.933 -12.744 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.488 3.985 -14.022 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.692 2.845 -15.337 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.467 4.987 -14.146 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.006 4.219 -14.776 1.00 0.00 H new ATOM 272 N GLY A 20 8.492 0.218 -14.583 1.00 0.00 N ATOM 273 CA GLY A 20 8.693 -1.049 -15.331 1.00 0.00 C ATOM 274 C GLY A 20 8.426 -2.237 -14.417 1.00 0.00 C ATOM 275 O GLY A 20 7.535 -3.024 -14.671 1.00 0.00 O ATOM 0 H GLY A 20 9.345 0.750 -14.413 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.025 -1.084 -16.192 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.712 -1.097 -15.716 1.00 0.00 H new ATOM 279 N GLU A 21 9.190 -2.334 -13.368 1.00 0.00 N ATOM 280 CA GLU A 21 9.050 -3.435 -12.380 1.00 0.00 C ATOM 281 C GLU A 21 7.616 -3.468 -11.859 1.00 0.00 C ATOM 282 O GLU A 21 7.079 -4.506 -11.541 1.00 0.00 O ATOM 283 CB GLU A 21 9.987 -3.192 -11.204 1.00 0.00 C ATOM 284 CG GLU A 21 10.190 -4.504 -10.404 1.00 0.00 C ATOM 285 CD GLU A 21 11.212 -5.406 -11.114 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.903 -5.831 -12.215 1.00 0.00 O ATOM 287 OE2 GLU A 21 12.248 -5.626 -10.521 1.00 0.00 O ATOM 0 H GLU A 21 9.933 -1.670 -13.148 1.00 0.00 H new ATOM 0 HA GLU A 21 9.298 -4.380 -12.863 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.948 -2.825 -11.565 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.574 -2.421 -10.554 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.535 -4.274 -9.396 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.240 -5.028 -10.304 1.00 0.00 H new ATOM 294 N CYS A 22 7.029 -2.308 -11.780 1.00 0.00 N ATOM 295 CA CYS A 22 5.638 -2.177 -11.287 1.00 0.00 C ATOM 296 C CYS A 22 4.693 -2.660 -12.369 1.00 0.00 C ATOM 297 O CYS A 22 3.756 -3.372 -12.066 1.00 0.00 O ATOM 298 CB CYS A 22 5.325 -0.706 -10.938 1.00 0.00 C ATOM 299 SG CYS A 22 5.711 -0.125 -9.264 1.00 0.00 S ATOM 0 H CYS A 22 7.469 -1.426 -12.044 1.00 0.00 H new ATOM 0 HA CYS A 22 5.514 -2.777 -10.385 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.865 -0.074 -11.643 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.262 -0.541 -11.111 1.00 0.00 H new ATOM 304 N LEU A 23 4.956 -2.260 -13.588 1.00 0.00 N ATOM 305 CA LEU A 23 4.116 -2.665 -14.730 1.00 0.00 C ATOM 306 C LEU A 23 4.253 -4.166 -14.912 1.00 0.00 C ATOM 307 O LEU A 23 3.330 -4.818 -15.358 1.00 0.00 O ATOM 308 CB LEU A 23 4.596 -1.949 -15.980 1.00 0.00 C ATOM 309 CG LEU A 23 3.937 -0.565 -16.151 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.607 0.123 -17.317 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.467 -0.710 -16.466 1.00 0.00 C ATOM 0 H LEU A 23 5.740 -1.655 -13.833 1.00 0.00 H new ATOM 0 HA LEU A 23 3.073 -2.406 -14.550 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.679 -1.830 -15.935 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.379 -2.563 -16.854 1.00 0.00 H new ATOM 0 HG LEU A 23 4.046 0.006 -15.229 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.162 1.107 -17.464 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.672 0.234 -17.111 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.472 -0.474 -18.219 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.021 0.278 -16.583 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.347 -1.274 -17.391 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.971 -1.238 -15.652 1.00 0.00 H new ATOM 323 N LEU A 24 5.416 -4.660 -14.562 1.00 0.00 N ATOM 324 CA LEU A 24 5.710 -6.112 -14.675 1.00 0.00 C ATOM 325 C LEU A 24 4.773 -6.901 -13.749 1.00 0.00 C ATOM 326 O LEU A 24 4.466 -8.051 -13.981 1.00 0.00 O ATOM 327 CB LEU A 24 7.185 -6.295 -14.291 1.00 0.00 C ATOM 328 CG LEU A 24 8.037 -6.720 -15.507 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.494 -6.729 -15.113 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.657 -8.110 -15.960 1.00 0.00 C ATOM 0 H LEU A 24 6.186 -4.101 -14.196 1.00 0.00 H new ATOM 0 HA LEU A 24 5.544 -6.486 -15.685 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.574 -5.363 -13.881 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.267 -7.047 -13.507 1.00 0.00 H new ATOM 0 HG LEU A 24 7.861 -6.014 -16.319 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.100 -7.028 -15.968 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.790 -5.731 -14.790 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.646 -7.434 -14.296 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.267 -8.393 -16.818 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.824 -8.816 -15.147 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.604 -8.125 -16.243 1.00 0.00 H new ATOM 342 N ARG A 25 4.383 -6.236 -12.706 1.00 0.00 N ATOM 343 CA ARG A 25 3.457 -6.807 -11.679 1.00 0.00 C ATOM 344 C ARG A 25 2.018 -6.339 -11.934 1.00 0.00 C ATOM 345 O ARG A 25 1.116 -6.715 -11.208 1.00 0.00 O ATOM 346 CB ARG A 25 3.866 -6.338 -10.241 1.00 0.00 C ATOM 347 CG ARG A 25 4.822 -7.294 -9.435 1.00 0.00 C ATOM 348 CD ARG A 25 6.213 -6.645 -9.200 1.00 0.00 C ATOM 349 NE ARG A 25 6.939 -6.727 -10.488 1.00 0.00 N ATOM 350 CZ ARG A 25 7.945 -7.510 -10.708 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.902 -8.710 -10.207 1.00 0.00 N ATOM 352 NH2 ARG A 25 8.920 -7.048 -11.413 1.00 0.00 N ATOM 0 H ARG A 25 4.677 -5.279 -12.509 1.00 0.00 H new ATOM 0 HA ARG A 25 3.521 -7.893 -11.751 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.349 -5.364 -10.324 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.957 -6.194 -9.658 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.367 -7.539 -8.475 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.944 -8.231 -9.979 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.108 -5.609 -8.879 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.757 -7.168 -8.414 1.00 0.00 H new ATOM 0 HE ARG A 25 6.626 -6.127 -11.251 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.093 -9.006 -9.661 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.677 -9.355 -10.360 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.881 -6.095 -11.776 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.731 -7.635 -11.608 1.00 0.00 H new ATOM 366 N GLY A 26 1.849 -5.533 -12.952 1.00 0.00 N ATOM 367 CA GLY A 26 0.492 -5.013 -13.294 1.00 0.00 C ATOM 368 C GLY A 26 0.102 -3.884 -12.337 1.00 0.00 C ATOM 369 O GLY A 26 -1.049 -3.492 -12.272 1.00 0.00 O ATOM 0 H GLY A 26 2.599 -5.211 -13.564 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.483 -4.648 -14.321 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.240 -5.819 -13.235 1.00 0.00 H new ATOM 373 N TYR A 27 1.088 -3.389 -11.632 1.00 0.00 N ATOM 374 CA TYR A 27 0.853 -2.295 -10.665 1.00 0.00 C ATOM 375 C TYR A 27 0.765 -0.958 -11.403 1.00 0.00 C ATOM 376 O TYR A 27 1.049 -0.853 -12.585 1.00 0.00 O ATOM 377 CB TYR A 27 2.007 -2.237 -9.639 1.00 0.00 C ATOM 378 CG TYR A 27 2.080 -3.454 -8.692 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.948 -4.068 -8.188 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.317 -3.935 -8.302 1.00 0.00 C ATOM 381 CE1 TYR A 27 1.060 -5.132 -7.316 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.425 -4.998 -7.429 1.00 0.00 C ATOM 383 CZ TYR A 27 2.294 -5.606 -6.927 1.00 0.00 C ATOM 384 OH TYR A 27 2.393 -6.659 -6.039 1.00 0.00 O ATOM 0 H TYR A 27 2.055 -3.706 -11.692 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.085 -2.485 -10.143 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.951 -2.153 -10.177 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.900 -1.332 -9.041 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.030 -3.713 -8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.213 -3.471 -8.687 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.166 -5.601 -6.932 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.401 -5.356 -7.137 1.00 0.00 H new ATOM 0 HH TYR A 27 3.338 -6.863 -5.877 1.00 0.00 H new ATOM 394 N LYS A 28 0.372 0.032 -10.646 1.00 0.00 N ATOM 395 CA LYS A 28 0.227 1.391 -11.205 1.00 0.00 C ATOM 396 C LYS A 28 1.583 2.092 -11.149 1.00 0.00 C ATOM 397 O LYS A 28 2.432 1.735 -10.351 1.00 0.00 O ATOM 398 CB LYS A 28 -0.815 2.172 -10.359 1.00 0.00 C ATOM 399 CG LYS A 28 -2.143 1.360 -10.170 1.00 0.00 C ATOM 400 CD LYS A 28 -2.173 0.552 -8.811 1.00 0.00 C ATOM 401 CE LYS A 28 -3.377 1.077 -7.967 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.606 0.335 -6.677 1.00 0.00 N ATOM 0 H LYS A 28 0.145 -0.052 -9.655 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.112 1.346 -12.240 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.389 2.404 -9.383 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.037 3.123 -10.844 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.991 2.045 -10.200 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.263 0.667 -11.003 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.279 -0.515 -9.004 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.238 0.686 -8.267 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.214 2.131 -7.741 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.282 1.017 -8.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.490 -0.209 -6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.812 -0.314 -6.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.675 1.015 -5.893 1.00 0.00 H new ATOM 416 N GLY A 29 1.722 3.067 -12.013 1.00 0.00 N ATOM 417 CA GLY A 29 2.971 3.870 -12.102 1.00 0.00 C ATOM 418 C GLY A 29 3.607 4.018 -10.721 1.00 0.00 C ATOM 419 O GLY A 29 3.132 4.793 -9.912 1.00 0.00 O ATOM 0 H GLY A 29 0.998 3.343 -12.677 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.673 3.389 -12.783 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.750 4.854 -12.515 1.00 0.00 H new ATOM 423 N GLY A 30 4.649 3.262 -10.504 1.00 0.00 N ATOM 424 CA GLY A 30 5.353 3.317 -9.201 1.00 0.00 C ATOM 425 C GLY A 30 6.337 4.476 -9.183 1.00 0.00 C ATOM 426 O GLY A 30 6.360 5.311 -10.070 1.00 0.00 O ATOM 0 H GLY A 30 5.041 2.607 -11.180 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.630 3.432 -8.394 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.881 2.380 -9.025 1.00 0.00 H new ATOM 430 N HIS A 31 7.126 4.487 -8.143 1.00 0.00 N ATOM 431 CA HIS A 31 8.144 5.565 -7.983 1.00 0.00 C ATOM 432 C HIS A 31 9.159 5.155 -6.920 1.00 0.00 C ATOM 433 O HIS A 31 8.985 4.149 -6.251 1.00 0.00 O ATOM 434 CB HIS A 31 7.451 6.874 -7.544 1.00 0.00 C ATOM 435 CG HIS A 31 6.624 6.563 -6.282 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.319 6.539 -6.256 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.038 6.235 -4.977 1.00 0.00 C ATOM 438 CE1 HIS A 31 4.885 6.229 -5.077 1.00 0.00 C ATOM 439 NE2 HIS A 31 5.922 6.049 -4.316 1.00 0.00 N ATOM 0 H HIS A 31 7.109 3.794 -7.395 1.00 0.00 H new ATOM 0 HA HIS A 31 8.652 5.722 -8.935 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.190 7.648 -7.336 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.809 7.252 -8.339 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.721 6.738 -7.058 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.048 6.155 -4.604 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.851 6.137 -4.780 1.00 0.00 H new ATOM 448 N CYS A 32 10.168 5.978 -6.791 1.00 0.00 N ATOM 449 CA CYS A 32 11.220 5.697 -5.790 1.00 0.00 C ATOM 450 C CYS A 32 10.856 6.445 -4.514 1.00 0.00 C ATOM 451 O CYS A 32 10.193 7.471 -4.560 1.00 0.00 O ATOM 452 CB CYS A 32 12.561 6.163 -6.348 1.00 0.00 C ATOM 453 SG CYS A 32 13.213 5.199 -7.731 1.00 0.00 S ATOM 0 H CYS A 32 10.302 6.829 -7.338 1.00 0.00 H new ATOM 0 HA CYS A 32 11.297 4.632 -5.569 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.460 7.200 -6.668 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.294 6.148 -5.541 1.00 0.00 H new ATOM 458 N GLY A 33 11.287 5.863 -3.422 1.00 0.00 N ATOM 459 CA GLY A 33 11.026 6.459 -2.089 1.00 0.00 C ATOM 460 C GLY A 33 11.106 7.980 -2.145 1.00 0.00 C ATOM 461 O GLY A 33 11.966 8.536 -2.801 1.00 0.00 O ATOM 0 H GLY A 33 11.814 4.990 -3.404 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.040 6.156 -1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.751 6.080 -1.369 1.00 0.00 H new ATOM 520 N VAL A 38 16.145 5.019 -2.109 1.00 0.00 N ATOM 521 CA VAL A 38 16.964 3.785 -2.018 1.00 0.00 C ATOM 522 C VAL A 38 16.117 2.605 -2.483 1.00 0.00 C ATOM 523 O VAL A 38 16.616 1.734 -3.159 1.00 0.00 O ATOM 524 CB VAL A 38 17.449 3.617 -0.524 1.00 0.00 C ATOM 525 CG1 VAL A 38 16.420 3.026 0.411 1.00 0.00 C ATOM 526 CG2 VAL A 38 18.748 2.857 -0.432 1.00 0.00 C ATOM 0 HA VAL A 38 17.846 3.838 -2.657 1.00 0.00 H new ATOM 0 HB VAL A 38 17.613 4.638 -0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 38 16.841 2.948 1.413 1.00 0.00 H new ATOM 0 HG12 VAL A 38 15.540 3.668 0.436 1.00 0.00 H new ATOM 0 HG13 VAL A 38 16.136 2.034 0.059 1.00 0.00 H new ATOM 0 HG21 VAL A 38 19.043 2.766 0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 38 18.619 1.863 -0.861 1.00 0.00 H new ATOM 0 HG23 VAL A 38 19.522 3.392 -0.982 1.00 0.00 H new ATOM 536 N ASN A 39 14.867 2.617 -2.082 1.00 0.00 N ATOM 537 CA ASN A 39 13.936 1.519 -2.481 1.00 0.00 C ATOM 538 C ASN A 39 12.774 2.091 -3.274 1.00 0.00 C ATOM 539 O ASN A 39 12.373 3.226 -3.069 1.00 0.00 O ATOM 540 CB ASN A 39 13.344 0.772 -1.253 1.00 0.00 C ATOM 541 CG ASN A 39 14.268 -0.375 -0.812 1.00 0.00 C ATOM 542 OD1 ASN A 39 14.870 -1.075 -1.612 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.399 -0.605 0.462 1.00 0.00 N ATOM 0 H ASN A 39 14.454 3.342 -1.495 1.00 0.00 H new ATOM 0 HA ASN A 39 14.518 0.816 -3.077 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.206 1.471 -0.428 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.360 0.376 -1.503 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.000 -1.364 0.784 1.00 0.00 H new ATOM 0 HD22 ASN A 39 13.901 -0.027 1.139 1.00 0.00 H new ATOM 550 N CYS A 40 12.252 1.277 -4.153 1.00 0.00 N ATOM 551 CA CYS A 40 11.115 1.737 -4.987 1.00 0.00 C ATOM 552 C CYS A 40 9.868 1.019 -4.488 1.00 0.00 C ATOM 553 O CYS A 40 9.933 -0.046 -3.896 1.00 0.00 O ATOM 554 CB CYS A 40 11.420 1.415 -6.487 1.00 0.00 C ATOM 555 SG CYS A 40 11.309 2.841 -7.600 1.00 0.00 S ATOM 0 H CYS A 40 12.564 0.321 -4.325 1.00 0.00 H new ATOM 0 HA CYS A 40 10.959 2.813 -4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.422 0.992 -6.558 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.725 0.648 -6.829 1.00 0.00 H new ATOM 560 N TRP A 41 8.758 1.652 -4.754 1.00 0.00 N ATOM 561 CA TRP A 41 7.444 1.098 -4.333 1.00 0.00 C ATOM 562 C TRP A 41 6.410 1.391 -5.409 1.00 0.00 C ATOM 563 O TRP A 41 6.601 2.313 -6.196 1.00 0.00 O ATOM 564 CB TRP A 41 6.992 1.765 -3.020 1.00 0.00 C ATOM 565 CG TRP A 41 8.126 1.689 -1.978 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.267 2.437 -1.987 1.00 0.00 C ATOM 567 CD2 TRP A 41 8.163 0.859 -0.922 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.922 2.001 -0.926 1.00 0.00 N ATOM 569 CE2 TRP A 41 9.342 1.046 -0.209 1.00 0.00 C ATOM 570 CE3 TRP A 41 7.227 -0.080 -0.508 1.00 0.00 C ATOM 571 CZ2 TRP A 41 9.582 0.278 0.935 1.00 0.00 C ATOM 572 CZ3 TRP A 41 7.463 -0.841 0.627 1.00 0.00 C ATOM 573 CH2 TRP A 41 8.639 -0.667 1.354 1.00 0.00 C ATOM 0 H TRP A 41 8.707 2.541 -5.252 1.00 0.00 H new ATOM 0 HA TRP A 41 7.541 0.023 -4.184 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.724 2.805 -3.204 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.100 1.268 -2.637 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.563 3.201 -2.691 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.833 2.381 -0.669 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.315 -0.217 -1.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.495 0.414 1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.734 -1.570 0.948 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.822 -1.260 2.238 1.00 0.00 H new ATOM 584 N CYS A 42 5.347 0.611 -5.395 1.00 0.00 N ATOM 585 CA CYS A 42 4.310 0.876 -6.420 1.00 0.00 C ATOM 586 C CYS A 42 3.270 1.789 -5.794 1.00 0.00 C ATOM 587 O CYS A 42 3.194 1.947 -4.587 1.00 0.00 O ATOM 588 CB CYS A 42 3.683 -0.424 -6.919 1.00 0.00 C ATOM 589 SG CYS A 42 4.835 -1.377 -7.935 1.00 0.00 S ATOM 0 H CYS A 42 5.167 -0.157 -4.748 1.00 0.00 H new ATOM 0 HA CYS A 42 4.754 1.357 -7.292 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.366 -1.025 -6.067 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.788 -0.197 -7.499 1.00 0.00 H new ATOM 594 N GLU A 43 2.477 2.359 -6.656 1.00 0.00 N ATOM 595 CA GLU A 43 1.427 3.305 -6.214 1.00 0.00 C ATOM 596 C GLU A 43 0.094 2.594 -6.106 1.00 0.00 C ATOM 597 O GLU A 43 -0.900 2.990 -6.694 1.00 0.00 O ATOM 598 CB GLU A 43 1.461 4.466 -7.264 1.00 0.00 C ATOM 599 CG GLU A 43 1.255 5.873 -6.618 1.00 0.00 C ATOM 600 CD GLU A 43 2.124 6.917 -7.352 1.00 0.00 C ATOM 601 OE1 GLU A 43 1.911 7.087 -8.536 1.00 0.00 O ATOM 602 OE2 GLU A 43 2.967 7.485 -6.670 1.00 0.00 O ATOM 0 H GLU A 43 2.516 2.204 -7.663 1.00 0.00 H new ATOM 0 HA GLU A 43 1.593 3.712 -5.217 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.417 4.448 -7.788 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.685 4.297 -8.011 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.204 6.158 -6.672 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.523 5.841 -5.562 1.00 0.00 H new ATOM 609 N THR A 44 0.137 1.546 -5.322 1.00 0.00 N ATOM 610 CA THR A 44 -1.110 0.794 -5.158 1.00 0.00 C ATOM 611 C THR A 44 -1.914 1.249 -3.931 1.00 0.00 C ATOM 612 O THR A 44 -3.084 1.459 -4.207 1.00 0.00 O ATOM 613 CB THR A 44 -0.797 -0.724 -5.095 1.00 0.00 C ATOM 614 OG1 THR A 44 -2.117 -1.250 -5.077 1.00 0.00 O ATOM 615 CG2 THR A 44 -0.176 -1.198 -3.806 1.00 0.00 C ATOM 616 OXT THR A 44 -1.355 1.329 -2.848 1.00 0.00 O ATOM 0 H THR A 44 0.952 1.201 -4.814 1.00 0.00 H new ATOM 0 HA THR A 44 -1.740 0.995 -6.024 1.00 0.00 H new ATOM 0 HB THR A 44 -0.107 -1.006 -5.890 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.079 -2.228 -5.038 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.004 -2.272 -3.862 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.769 -0.680 -3.645 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.851 -0.986 -2.977 1.00 0.00 H new