USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 291 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 19 HIS : no HE2:sc= -0.521 K(o=-0.23,f=-2.5) USER MOD Set 1.2: A 40 ASN : amide:sc= 0.287 K(o=-0.23,f=-8.3!) USER MOD Single : A 1 ALA N :NH3+ -172:sc= 0 (180deg=-0.061) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc=-0.000905 K(o=-0.00091,f=-2.4) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.371 F(o=-2.7,f=-0.37) USER MOD Single : A 13 HIS : no HE2:sc= 0.667 K(o=0.67,f=-3!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.0837 F(o=-4.5!,f=-0.084) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -164:sc= -0.0178 (180deg=-0.204) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.654 2.685 7.520 1.00 0.00 N ATOM 2 CA ALA A 1 7.639 1.706 7.068 1.00 0.00 C ATOM 3 C ALA A 1 6.346 2.412 6.676 1.00 0.00 C ATOM 4 O ALA A 1 5.712 2.051 5.685 1.00 0.00 O ATOM 5 CB ALA A 1 7.370 0.669 8.149 1.00 0.00 C ATOM 0 H1 ALA A 1 9.566 2.203 7.653 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.758 3.433 6.804 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.352 3.108 8.421 1.00 0.00 H new ATOM 0 HA ALA A 1 8.032 1.193 6.190 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.621 -0.040 7.795 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.293 0.137 8.380 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.003 1.166 9.047 1.00 0.00 H new ATOM 13 N THR A 2 5.955 3.416 7.452 1.00 0.00 N ATOM 14 CA THR A 2 4.740 4.161 7.167 1.00 0.00 C ATOM 15 C THR A 2 4.908 4.988 5.897 1.00 0.00 C ATOM 16 O THR A 2 4.218 4.759 4.907 1.00 0.00 O ATOM 17 CB THR A 2 4.371 5.089 8.341 1.00 0.00 C ATOM 18 OG1 THR A 2 4.372 4.342 9.565 1.00 0.00 O ATOM 19 CG2 THR A 2 3.004 5.723 8.128 1.00 0.00 C ATOM 0 H THR A 2 6.461 3.730 8.280 1.00 0.00 H new ATOM 0 HA THR A 2 3.934 3.441 7.025 1.00 0.00 H new ATOM 0 HB THR A 2 5.113 5.886 8.395 1.00 0.00 H new ATOM 0 HG1 THR A 2 4.139 4.934 10.310 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.769 6.373 8.971 1.00 0.00 H new ATOM 0 HG22 THR A 2 3.014 6.310 7.209 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.248 4.941 8.051 1.00 0.00 H new ATOM 27 N CYS A 3 5.843 5.931 5.922 1.00 0.00 N ATOM 28 CA CYS A 3 6.107 6.774 4.765 1.00 0.00 C ATOM 29 C CYS A 3 7.250 7.741 5.075 1.00 0.00 C ATOM 30 O CYS A 3 8.229 7.361 5.725 1.00 0.00 O ATOM 31 CB CYS A 3 4.844 7.547 4.357 1.00 0.00 C ATOM 32 SG CYS A 3 4.860 8.144 2.633 1.00 0.00 S ATOM 0 H CYS A 3 6.430 6.130 6.732 1.00 0.00 H new ATOM 0 HA CYS A 3 6.399 6.138 3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.976 6.904 4.499 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.722 8.400 5.024 1.00 0.00 H new ATOM 37 N ASP A 4 7.122 8.982 4.617 1.00 0.00 N ATOM 38 CA ASP A 4 8.137 10.001 4.848 1.00 0.00 C ATOM 39 C ASP A 4 7.558 11.379 4.550 1.00 0.00 C ATOM 40 O ASP A 4 8.201 12.218 3.913 1.00 0.00 O ATOM 41 CB ASP A 4 9.378 9.740 3.982 1.00 0.00 C ATOM 42 CG ASP A 4 10.576 10.555 4.428 1.00 0.00 C ATOM 43 OD1 ASP A 4 10.937 10.482 5.623 1.00 0.00 O ATOM 44 OD2 ASP A 4 11.169 11.264 3.589 1.00 0.00 O ATOM 0 H ASP A 4 6.318 9.307 4.080 1.00 0.00 H new ATOM 0 HA ASP A 4 8.443 9.962 5.893 1.00 0.00 H new ATOM 0 HB2 ASP A 4 9.628 8.680 4.021 1.00 0.00 H new ATOM 0 HB3 ASP A 4 9.148 9.975 2.943 1.00 0.00 H new ATOM 49 N LEU A 5 6.325 11.593 5.024 1.00 0.00 N ATOM 50 CA LEU A 5 5.594 12.849 4.849 1.00 0.00 C ATOM 51 C LEU A 5 5.172 13.094 3.403 1.00 0.00 C ATOM 52 O LEU A 5 3.996 13.341 3.131 1.00 0.00 O ATOM 53 CB LEU A 5 6.418 14.021 5.381 1.00 0.00 C ATOM 54 CG LEU A 5 5.912 15.417 5.003 1.00 0.00 C ATOM 55 CD1 LEU A 5 4.490 15.635 5.497 1.00 0.00 C ATOM 56 CD2 LEU A 5 6.839 16.482 5.560 1.00 0.00 C ATOM 0 H LEU A 5 5.803 10.889 5.546 1.00 0.00 H new ATOM 0 HA LEU A 5 4.674 12.765 5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.455 13.951 6.468 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.441 13.915 5.019 1.00 0.00 H new ATOM 0 HG LEU A 5 5.905 15.494 3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.156 16.634 5.215 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.831 14.892 5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.463 15.536 6.582 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.467 17.469 5.284 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.877 16.400 6.646 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.840 16.344 5.151 1.00 0.00 H new ATOM 68 N ALA A 6 6.137 13.038 2.502 1.00 0.00 N ATOM 69 CA ALA A 6 5.915 13.268 1.078 1.00 0.00 C ATOM 70 C ALA A 6 5.485 14.701 0.834 1.00 0.00 C ATOM 71 O ALA A 6 6.312 15.558 0.519 1.00 0.00 O ATOM 72 CB ALA A 6 4.903 12.275 0.516 1.00 0.00 C ATOM 0 H ALA A 6 7.108 12.830 2.737 1.00 0.00 H new ATOM 0 HA ALA A 6 6.855 13.106 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.755 12.468 -0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.275 11.260 0.652 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.954 12.387 1.040 1.00 0.00 H new ATOM 78 N SER A 7 4.203 14.946 1.018 1.00 0.00 N ATOM 79 CA SER A 7 3.614 16.262 0.857 1.00 0.00 C ATOM 80 C SER A 7 2.098 16.141 0.933 1.00 0.00 C ATOM 81 O SER A 7 1.546 15.805 1.979 1.00 0.00 O ATOM 82 CB SER A 7 4.043 16.905 -0.472 1.00 0.00 C ATOM 83 OG SER A 7 3.812 18.303 -0.470 1.00 0.00 O ATOM 0 H SER A 7 3.531 14.227 1.287 1.00 0.00 H new ATOM 0 HA SER A 7 3.968 16.910 1.659 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.101 16.710 -0.647 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.494 16.445 -1.294 1.00 0.00 H new ATOM 0 HG SER A 7 4.096 18.683 -1.327 1.00 0.00 H new ATOM 89 N ILE A 8 1.436 16.388 -0.182 1.00 0.00 N ATOM 90 CA ILE A 8 -0.017 16.290 -0.250 1.00 0.00 C ATOM 91 C ILE A 8 -0.397 15.007 -0.978 1.00 0.00 C ATOM 92 O ILE A 8 -1.333 14.956 -1.777 1.00 0.00 O ATOM 93 CB ILE A 8 -0.639 17.515 -0.954 1.00 0.00 C ATOM 94 CG1 ILE A 8 0.041 18.794 -0.466 1.00 0.00 C ATOM 95 CG2 ILE A 8 -2.138 17.583 -0.683 1.00 0.00 C ATOM 96 CD1 ILE A 8 -0.336 20.030 -1.255 1.00 0.00 C ATOM 0 H ILE A 8 1.881 16.660 -1.059 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.411 16.269 0.766 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.486 17.416 -2.029 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.214 18.952 0.582 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.122 18.660 -0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.560 18.453 -1.187 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.617 16.679 -1.058 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.310 17.667 0.390 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.187 20.895 -0.848 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.055 19.895 -2.299 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.412 20.191 -1.187 1.00 0.00 H new ATOM 108 N PHE A 9 0.360 13.972 -0.679 1.00 0.00 N ATOM 109 CA PHE A 9 0.162 12.658 -1.259 1.00 0.00 C ATOM 110 C PHE A 9 0.908 11.624 -0.432 1.00 0.00 C ATOM 111 O PHE A 9 1.430 10.649 -0.959 1.00 0.00 O ATOM 112 CB PHE A 9 0.616 12.614 -2.732 1.00 0.00 C ATOM 113 CG PHE A 9 1.904 13.343 -3.032 1.00 0.00 C ATOM 114 CD1 PHE A 9 2.969 13.320 -2.147 1.00 0.00 C ATOM 115 CD2 PHE A 9 2.041 14.054 -4.213 1.00 0.00 C ATOM 116 CE1 PHE A 9 4.142 13.989 -2.431 1.00 0.00 C ATOM 117 CE2 PHE A 9 3.213 14.726 -4.503 1.00 0.00 C ATOM 118 CZ PHE A 9 4.264 14.693 -3.611 1.00 0.00 C ATOM 0 H PHE A 9 1.138 14.019 -0.021 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.904 12.430 -1.246 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.730 11.571 -3.029 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.175 13.037 -3.352 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.880 12.771 -1.221 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.222 14.083 -4.916 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.963 13.961 -1.730 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.306 15.277 -5.427 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.181 15.217 -3.836 1.00 0.00 H new ATOM 128 N ASN A 10 0.937 11.854 0.881 1.00 0.00 N ATOM 129 CA ASN A 10 1.606 10.951 1.825 1.00 0.00 C ATOM 130 C ASN A 10 1.036 9.539 1.720 1.00 0.00 C ATOM 131 O ASN A 10 1.699 8.552 2.051 1.00 0.00 O ATOM 132 CB ASN A 10 1.448 11.467 3.259 1.00 0.00 C ATOM 133 CG ASN A 10 2.205 10.625 4.273 1.00 0.00 C ATOM 134 OD1 ASN A 10 3.429 10.527 4.229 1.00 0.00 O ATOM 135 ND2 ASN A 10 1.478 10.003 5.188 1.00 0.00 N ATOM 0 H ASN A 10 0.501 12.665 1.320 1.00 0.00 H new ATOM 0 HA ASN A 10 2.665 10.920 1.571 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.802 12.497 3.311 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.390 11.480 3.521 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.932 9.418 5.889 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.464 10.109 5.192 1.00 0.00 H new ATOM 142 N VAL A 11 -0.198 9.454 1.240 1.00 0.00 N ATOM 143 CA VAL A 11 -0.891 8.188 1.065 1.00 0.00 C ATOM 144 C VAL A 11 -0.198 7.283 0.041 1.00 0.00 C ATOM 145 O VAL A 11 -0.622 6.141 -0.165 1.00 0.00 O ATOM 146 CB VAL A 11 -2.352 8.418 0.636 1.00 0.00 C ATOM 147 CG1 VAL A 11 -3.108 9.179 1.712 1.00 0.00 C ATOM 148 CG2 VAL A 11 -2.417 9.158 -0.694 1.00 0.00 C ATOM 0 H VAL A 11 -0.747 10.267 0.960 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.868 7.685 2.032 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.826 7.446 0.504 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.139 9.333 1.393 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.097 8.606 2.639 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.631 10.145 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.459 9.309 -0.976 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.924 10.125 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.915 8.570 -1.462 1.00 0.00 H new ATOM 158 N ASN A 12 0.868 7.792 -0.587 1.00 0.00 N ATOM 159 CA ASN A 12 1.633 7.036 -1.586 1.00 0.00 C ATOM 160 C ASN A 12 2.421 5.886 -0.952 1.00 0.00 C ATOM 161 O ASN A 12 3.637 5.788 -1.084 1.00 0.00 O ATOM 162 CB ASN A 12 2.566 7.952 -2.405 1.00 0.00 C ATOM 163 CG ASN A 12 3.605 8.732 -1.596 1.00 0.00 C ATOM 164 OD1 ASN A 12 3.614 8.575 -0.282 1.00 0.00 O flip ATOM 165 ND2 ASN A 12 4.397 9.486 -2.165 1.00 0.00 N flip ATOM 0 H ASN A 12 1.223 8.733 -0.419 1.00 0.00 H new ATOM 0 HA ASN A 12 0.906 6.601 -2.271 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.089 7.342 -3.142 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.953 8.664 -2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.366 9.587 -3.180 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.083 10.009 -1.621 1.00 0.00 H new ATOM 172 N HIS A 13 1.697 5.010 -0.286 1.00 0.00 N ATOM 173 CA HIS A 13 2.269 3.839 0.357 1.00 0.00 C ATOM 174 C HIS A 13 1.178 2.801 0.585 1.00 0.00 C ATOM 175 O HIS A 13 1.413 1.610 0.438 1.00 0.00 O ATOM 176 CB HIS A 13 2.983 4.176 1.682 1.00 0.00 C ATOM 177 CG HIS A 13 2.090 4.647 2.794 1.00 0.00 C ATOM 178 ND1 HIS A 13 1.683 5.956 2.940 1.00 0.00 N ATOM 179 CD2 HIS A 13 1.530 3.967 3.824 1.00 0.00 C ATOM 180 CE1 HIS A 13 0.916 6.059 4.009 1.00 0.00 C ATOM 181 NE2 HIS A 13 0.807 4.867 4.563 1.00 0.00 N ATOM 0 H HIS A 13 0.686 5.089 -0.173 1.00 0.00 H new ATOM 0 HA HIS A 13 3.031 3.435 -0.310 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.520 3.290 2.021 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.729 4.946 1.487 1.00 0.00 H new ATOM 0 HD1 HIS A 13 1.935 6.725 2.319 1.00 0.00 H new ATOM 0 HD2 HIS A 13 1.634 2.911 4.025 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.455 6.967 4.370 1.00 0.00 H new ATOM 190 N ALA A 14 -0.017 3.263 0.940 1.00 0.00 N ATOM 191 CA ALA A 14 -1.139 2.369 1.178 1.00 0.00 C ATOM 192 C ALA A 14 -1.737 1.876 -0.137 1.00 0.00 C ATOM 193 O ALA A 14 -2.066 0.698 -0.276 1.00 0.00 O ATOM 194 CB ALA A 14 -2.200 3.071 2.012 1.00 0.00 C ATOM 0 H ALA A 14 -0.231 4.252 1.069 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.773 1.502 1.727 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.035 2.392 2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.772 3.370 2.969 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.554 3.955 1.481 1.00 0.00 H new ATOM 200 N LEU A 15 -1.882 2.788 -1.093 1.00 0.00 N ATOM 201 CA LEU A 15 -2.452 2.451 -2.395 1.00 0.00 C ATOM 202 C LEU A 15 -1.569 1.466 -3.154 1.00 0.00 C ATOM 203 O LEU A 15 -2.050 0.446 -3.646 1.00 0.00 O ATOM 204 CB LEU A 15 -2.670 3.713 -3.242 1.00 0.00 C ATOM 205 CG LEU A 15 -3.877 4.578 -2.858 1.00 0.00 C ATOM 206 CD1 LEU A 15 -5.137 3.731 -2.783 1.00 0.00 C ATOM 207 CD2 LEU A 15 -3.639 5.306 -1.542 1.00 0.00 C ATOM 0 H LEU A 15 -1.613 3.767 -0.992 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.416 1.977 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.772 4.328 -3.180 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.779 3.413 -4.284 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.011 5.331 -3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.983 4.361 -2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.325 3.272 -3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.007 2.952 -2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.512 5.910 -1.297 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.468 4.578 -0.749 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.766 5.952 -1.636 1.00 0.00 H new ATOM 219 N CYS A 16 -0.283 1.775 -3.249 1.00 0.00 N ATOM 220 CA CYS A 16 0.661 0.915 -3.954 1.00 0.00 C ATOM 221 C CYS A 16 0.800 -0.444 -3.267 1.00 0.00 C ATOM 222 O CYS A 16 0.868 -1.480 -3.932 1.00 0.00 O ATOM 223 CB CYS A 16 2.026 1.607 -4.057 1.00 0.00 C ATOM 224 SG CYS A 16 2.546 2.435 -2.518 1.00 0.00 S ATOM 0 H CYS A 16 0.132 2.615 -2.847 1.00 0.00 H new ATOM 0 HA CYS A 16 0.274 0.739 -4.958 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.778 0.868 -4.334 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.991 2.342 -4.861 1.00 0.00 H new ATOM 229 N ALA A 17 0.848 -0.432 -1.936 1.00 0.00 N ATOM 230 CA ALA A 17 0.998 -1.653 -1.145 1.00 0.00 C ATOM 231 C ALA A 17 -0.111 -2.667 -1.396 1.00 0.00 C ATOM 232 O ALA A 17 0.119 -3.865 -1.269 1.00 0.00 O ATOM 233 CB ALA A 17 1.057 -1.322 0.335 1.00 0.00 C ATOM 0 H ALA A 17 0.784 0.419 -1.378 1.00 0.00 H new ATOM 0 HA ALA A 17 1.934 -2.111 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.169 -2.242 0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.907 -0.668 0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.137 -0.818 0.632 1.00 0.00 H new ATOM 239 N ALA A 18 -1.308 -2.187 -1.726 1.00 0.00 N ATOM 240 CA ALA A 18 -2.459 -3.062 -1.968 1.00 0.00 C ATOM 241 C ALA A 18 -2.121 -4.221 -2.910 1.00 0.00 C ATOM 242 O ALA A 18 -2.484 -5.370 -2.645 1.00 0.00 O ATOM 243 CB ALA A 18 -3.623 -2.255 -2.522 1.00 0.00 C ATOM 0 H ALA A 18 -1.509 -1.193 -1.833 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.742 -3.498 -1.010 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.472 -2.915 -2.698 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.905 -1.484 -1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.327 -1.787 -3.461 1.00 0.00 H new ATOM 249 N HIS A 19 -1.427 -3.917 -3.999 1.00 0.00 N ATOM 250 CA HIS A 19 -1.037 -4.929 -4.981 1.00 0.00 C ATOM 251 C HIS A 19 -0.061 -5.933 -4.368 1.00 0.00 C ATOM 252 O HIS A 19 -0.180 -7.141 -4.569 1.00 0.00 O ATOM 253 CB HIS A 19 -0.396 -4.248 -6.201 1.00 0.00 C ATOM 254 CG HIS A 19 0.015 -5.183 -7.306 1.00 0.00 C ATOM 255 ND1 HIS A 19 1.005 -6.138 -7.171 1.00 0.00 N ATOM 256 CD2 HIS A 19 -0.436 -5.298 -8.577 1.00 0.00 C ATOM 257 CE1 HIS A 19 1.141 -6.792 -8.307 1.00 0.00 C ATOM 258 NE2 HIS A 19 0.280 -6.304 -9.176 1.00 0.00 N ATOM 0 H HIS A 19 -1.119 -2.972 -4.228 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.929 -5.470 -5.296 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -1.100 -3.520 -6.604 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.482 -3.693 -5.869 1.00 0.00 H new ATOM 0 HD1 HIS A 19 1.546 -6.310 -6.324 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.215 -4.707 -9.035 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.841 -7.593 -8.494 1.00 0.00 H new ATOM 267 N CYS A 20 0.911 -5.414 -3.641 1.00 0.00 N ATOM 268 CA CYS A 20 1.934 -6.237 -3.012 1.00 0.00 C ATOM 269 C CYS A 20 1.358 -7.091 -1.878 1.00 0.00 C ATOM 270 O CYS A 20 1.518 -8.313 -1.871 1.00 0.00 O ATOM 271 CB CYS A 20 3.050 -5.326 -2.511 1.00 0.00 C ATOM 272 SG CYS A 20 3.759 -4.273 -3.823 1.00 0.00 S ATOM 0 H CYS A 20 1.016 -4.414 -3.469 1.00 0.00 H new ATOM 0 HA CYS A 20 2.334 -6.935 -3.747 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.662 -4.691 -1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.841 -5.936 -2.076 1.00 0.00 H new ATOM 277 N ILE A 21 0.679 -6.444 -0.935 1.00 0.00 N ATOM 278 CA ILE A 21 0.060 -7.126 0.203 1.00 0.00 C ATOM 279 C ILE A 21 -0.851 -8.261 -0.263 1.00 0.00 C ATOM 280 O ILE A 21 -0.878 -9.332 0.345 1.00 0.00 O ATOM 281 CB ILE A 21 -0.763 -6.143 1.069 1.00 0.00 C ATOM 282 CG1 ILE A 21 0.135 -5.039 1.626 1.00 0.00 C ATOM 283 CG2 ILE A 21 -1.459 -6.879 2.205 1.00 0.00 C ATOM 284 CD1 ILE A 21 -0.616 -3.970 2.390 1.00 0.00 C ATOM 0 H ILE A 21 0.541 -5.433 -0.936 1.00 0.00 H new ATOM 0 HA ILE A 21 0.871 -7.538 0.804 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.524 -5.687 0.436 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.881 -5.487 2.283 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.675 -4.572 0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.032 -6.169 2.801 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.131 -7.632 1.793 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.713 -7.364 2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.087 -3.221 2.755 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.343 -3.495 1.731 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.134 -4.423 3.235 1.00 0.00 H new ATOM 296 N ALA A 22 -1.588 -8.020 -1.346 1.00 0.00 N ATOM 297 CA ALA A 22 -2.496 -9.021 -1.902 1.00 0.00 C ATOM 298 C ALA A 22 -1.747 -10.308 -2.232 1.00 0.00 C ATOM 299 O ALA A 22 -2.258 -11.410 -2.026 1.00 0.00 O ATOM 300 CB ALA A 22 -3.187 -8.481 -3.143 1.00 0.00 C ATOM 0 H ALA A 22 -1.574 -7.137 -1.857 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.253 -9.247 -1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.859 -9.239 -3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.759 -7.590 -2.883 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.439 -8.226 -3.894 1.00 0.00 H new ATOM 306 N ARG A 23 -0.524 -10.155 -2.725 1.00 0.00 N ATOM 307 CA ARG A 23 0.322 -11.291 -3.072 1.00 0.00 C ATOM 308 C ARG A 23 1.063 -11.823 -1.848 1.00 0.00 C ATOM 309 O ARG A 23 2.112 -12.462 -1.965 1.00 0.00 O ATOM 310 CB ARG A 23 1.309 -10.884 -4.162 1.00 0.00 C ATOM 311 CG ARG A 23 0.707 -10.908 -5.555 1.00 0.00 C ATOM 312 CD ARG A 23 1.532 -10.101 -6.545 1.00 0.00 C ATOM 313 NE ARG A 23 2.974 -10.324 -6.401 1.00 0.00 N ATOM 314 CZ ARG A 23 3.597 -11.477 -6.647 1.00 0.00 C ATOM 315 NH1 ARG A 23 2.918 -12.536 -7.080 1.00 0.00 N ATOM 316 NH2 ARG A 23 4.908 -11.564 -6.469 1.00 0.00 N ATOM 0 H ARG A 23 -0.093 -9.246 -2.895 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.314 -12.093 -3.446 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.680 -9.881 -3.951 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.168 -11.554 -4.133 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.633 -11.939 -5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.307 -10.510 -5.519 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.229 -10.360 -7.559 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.318 -9.041 -6.410 1.00 0.00 H new ATOM 0 HE ARG A 23 3.544 -9.538 -6.089 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.911 -12.471 -7.227 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.405 -13.413 -7.265 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.434 -10.752 -6.146 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.391 -12.443 -6.655 1.00 0.00 H new ATOM 330 N ARG A 24 0.483 -11.566 -0.677 1.00 0.00 N ATOM 331 CA ARG A 24 1.020 -12.007 0.612 1.00 0.00 C ATOM 332 C ARG A 24 2.324 -11.300 0.979 1.00 0.00 C ATOM 333 O ARG A 24 3.041 -11.742 1.876 1.00 0.00 O ATOM 334 CB ARG A 24 1.223 -13.523 0.627 1.00 0.00 C ATOM 335 CG ARG A 24 -0.024 -14.311 0.273 1.00 0.00 C ATOM 336 CD ARG A 24 -1.182 -13.975 1.198 1.00 0.00 C ATOM 337 NE ARG A 24 -2.345 -14.820 0.943 1.00 0.00 N ATOM 338 CZ ARG A 24 -2.381 -16.132 1.181 1.00 0.00 C ATOM 339 NH1 ARG A 24 -1.351 -16.741 1.761 1.00 0.00 N ATOM 340 NH2 ARG A 24 -3.456 -16.832 0.852 1.00 0.00 N ATOM 0 H ARG A 24 -0.386 -11.038 -0.594 1.00 0.00 H new ATOM 0 HA ARG A 24 0.280 -11.735 1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.016 -13.781 -0.075 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.563 -13.825 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.308 -14.099 -0.758 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.191 -15.378 0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.866 -14.096 2.234 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.458 -12.929 1.069 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.181 -14.380 0.559 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.525 -16.205 2.027 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.387 -17.745 1.940 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.254 -16.368 0.418 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.486 -17.835 1.033 1.00 0.00 H new ATOM 354 N TYR A 25 2.617 -10.191 0.316 1.00 0.00 N ATOM 355 CA TYR A 25 3.819 -9.425 0.618 1.00 0.00 C ATOM 356 C TYR A 25 3.542 -8.449 1.750 1.00 0.00 C ATOM 357 O TYR A 25 2.401 -8.305 2.195 1.00 0.00 O ATOM 358 CB TYR A 25 4.347 -8.703 -0.623 1.00 0.00 C ATOM 359 CG TYR A 25 5.163 -9.606 -1.525 1.00 0.00 C ATOM 360 CD1 TYR A 25 4.568 -10.643 -2.232 1.00 0.00 C ATOM 361 CD2 TYR A 25 6.535 -9.434 -1.648 1.00 0.00 C ATOM 362 CE1 TYR A 25 5.317 -11.481 -3.037 1.00 0.00 C ATOM 363 CE2 TYR A 25 7.290 -10.264 -2.452 1.00 0.00 C ATOM 364 CZ TYR A 25 6.678 -11.286 -3.144 1.00 0.00 C ATOM 365 OH TYR A 25 7.430 -12.117 -3.945 1.00 0.00 O ATOM 0 H TYR A 25 2.042 -9.802 -0.432 1.00 0.00 H new ATOM 0 HA TYR A 25 4.597 -10.117 0.940 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.507 -8.297 -1.187 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.960 -7.857 -0.312 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.502 -10.797 -2.151 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.020 -8.637 -1.105 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.839 -12.284 -3.579 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.356 -10.113 -2.538 1.00 0.00 H new ATOM 0 HH TYR A 25 8.370 -11.842 -3.910 1.00 0.00 H new ATOM 375 N ARG A 26 4.587 -7.798 2.225 1.00 0.00 N ATOM 376 CA ARG A 26 4.464 -6.849 3.320 1.00 0.00 C ATOM 377 C ARG A 26 3.732 -5.612 2.841 1.00 0.00 C ATOM 378 O ARG A 26 2.942 -5.018 3.575 1.00 0.00 O ATOM 379 CB ARG A 26 5.845 -6.476 3.865 1.00 0.00 C ATOM 380 CG ARG A 26 5.820 -5.686 5.168 1.00 0.00 C ATOM 381 CD ARG A 26 5.102 -6.445 6.276 1.00 0.00 C ATOM 382 NE ARG A 26 3.652 -6.246 6.230 1.00 0.00 N ATOM 383 CZ ARG A 26 2.783 -6.886 7.011 1.00 0.00 C ATOM 384 NH1 ARG A 26 3.197 -7.840 7.836 1.00 0.00 N ATOM 385 NH2 ARG A 26 1.494 -6.583 6.944 1.00 0.00 N ATOM 0 H ARG A 26 5.536 -7.909 1.869 1.00 0.00 H new ATOM 0 HA ARG A 26 3.894 -7.310 4.127 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.419 -7.390 4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.373 -5.892 3.111 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.841 -5.467 5.480 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.325 -4.729 5.003 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.324 -7.509 6.189 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.482 -6.118 7.244 1.00 0.00 H new ATOM 0 HE ARG A 26 3.284 -5.574 5.557 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.186 -8.087 7.875 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.526 -8.326 8.431 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.172 -5.863 6.297 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.824 -7.070 7.540 1.00 0.00 H new ATOM 399 N GLY A 27 3.997 -5.242 1.600 1.00 0.00 N ATOM 400 CA GLY A 27 3.354 -4.092 1.025 1.00 0.00 C ATOM 401 C GLY A 27 4.336 -3.108 0.452 1.00 0.00 C ATOM 402 O GLY A 27 4.996 -3.399 -0.532 1.00 0.00 O ATOM 0 H GLY A 27 4.650 -5.723 0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.670 -4.417 0.240 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.752 -3.597 1.787 1.00 0.00 H new ATOM 406 N GLY A 28 4.428 -1.945 1.061 1.00 0.00 N ATOM 407 CA GLY A 28 5.329 -0.926 0.575 1.00 0.00 C ATOM 408 C GLY A 28 5.529 0.188 1.575 1.00 0.00 C ATOM 409 O GLY A 28 4.650 0.469 2.390 1.00 0.00 O ATOM 0 H GLY A 28 3.892 -1.684 1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.293 -1.378 0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.938 -0.511 -0.354 1.00 0.00 H new ATOM 413 N TYR A 29 6.691 0.809 1.517 1.00 0.00 N ATOM 414 CA TYR A 29 7.037 1.891 2.421 1.00 0.00 C ATOM 415 C TYR A 29 7.720 3.011 1.653 1.00 0.00 C ATOM 416 O TYR A 29 8.471 2.754 0.713 1.00 0.00 O ATOM 417 CB TYR A 29 7.955 1.365 3.532 1.00 0.00 C ATOM 418 CG TYR A 29 9.174 0.619 3.023 1.00 0.00 C ATOM 419 CD1 TYR A 29 10.343 1.293 2.686 1.00 0.00 C ATOM 420 CD2 TYR A 29 9.146 -0.761 2.867 1.00 0.00 C ATOM 421 CE1 TYR A 29 11.449 0.612 2.211 1.00 0.00 C ATOM 422 CE2 TYR A 29 10.247 -1.448 2.394 1.00 0.00 C ATOM 423 CZ TYR A 29 11.396 -0.759 2.067 1.00 0.00 C ATOM 424 OH TYR A 29 12.495 -1.445 1.596 1.00 0.00 O ATOM 0 H TYR A 29 7.422 0.579 0.843 1.00 0.00 H new ATOM 0 HA TYR A 29 6.128 2.286 2.875 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.285 2.204 4.145 1.00 0.00 H new ATOM 0 HB3 TYR A 29 7.381 0.703 4.181 1.00 0.00 H new ATOM 0 HD1 TYR A 29 10.388 2.366 2.797 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.248 -1.306 3.120 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.349 1.151 1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.208 -2.521 2.281 1.00 0.00 H new ATOM 0 HH TYR A 29 12.290 -2.403 1.556 1.00 0.00 H new ATOM 434 N CYS A 30 7.461 4.247 2.042 1.00 0.00 N ATOM 435 CA CYS A 30 8.075 5.380 1.371 1.00 0.00 C ATOM 436 C CYS A 30 9.519 5.521 1.829 1.00 0.00 C ATOM 437 O CYS A 30 9.784 5.623 3.027 1.00 0.00 O ATOM 438 CB CYS A 30 7.323 6.675 1.672 1.00 0.00 C ATOM 439 SG CYS A 30 5.511 6.541 1.569 1.00 0.00 S ATOM 0 H CYS A 30 6.837 4.491 2.811 1.00 0.00 H new ATOM 0 HA CYS A 30 8.037 5.200 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.593 7.012 2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.657 7.444 0.976 1.00 0.00 H new ATOM 444 N ASN A 31 10.445 5.524 0.885 1.00 0.00 N ATOM 445 CA ASN A 31 11.855 5.659 1.222 1.00 0.00 C ATOM 446 C ASN A 31 12.193 7.122 1.513 1.00 0.00 C ATOM 447 O ASN A 31 11.306 7.975 1.501 1.00 0.00 O ATOM 448 CB ASN A 31 12.751 5.077 0.112 1.00 0.00 C ATOM 449 CG ASN A 31 12.588 5.725 -1.261 1.00 0.00 C ATOM 450 OD1 ASN A 31 11.851 6.824 -1.351 1.00 0.00 O flip ATOM 451 ND2 ASN A 31 13.138 5.234 -2.244 1.00 0.00 N flip ATOM 0 H ASN A 31 10.250 5.435 -0.112 1.00 0.00 H new ATOM 0 HA ASN A 31 12.052 5.082 2.126 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.792 5.173 0.420 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.542 4.011 0.020 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.699 4.388 -2.145 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.034 5.673 -3.159 1.00 0.00 H new ATOM 458 N SER A 32 13.461 7.400 1.780 1.00 0.00 N ATOM 459 CA SER A 32 13.927 8.751 2.097 1.00 0.00 C ATOM 460 C SER A 32 13.520 9.786 1.039 1.00 0.00 C ATOM 461 O SER A 32 13.316 10.956 1.356 1.00 0.00 O ATOM 462 CB SER A 32 15.444 8.737 2.272 1.00 0.00 C ATOM 463 OG SER A 32 15.826 7.785 3.256 1.00 0.00 O ATOM 0 H SER A 32 14.200 6.697 1.784 1.00 0.00 H new ATOM 0 HA SER A 32 13.445 9.054 3.027 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.923 8.498 1.322 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.791 9.728 2.564 1.00 0.00 H new ATOM 0 HG SER A 32 16.801 7.789 3.354 1.00 0.00 H new ATOM 469 N LYS A 33 13.411 9.365 -0.215 1.00 0.00 N ATOM 470 CA LYS A 33 13.037 10.272 -1.292 1.00 0.00 C ATOM 471 C LYS A 33 11.507 10.398 -1.408 1.00 0.00 C ATOM 472 O LYS A 33 10.986 10.848 -2.428 1.00 0.00 O ATOM 473 CB LYS A 33 13.657 9.775 -2.603 1.00 0.00 C ATOM 474 CG LYS A 33 13.572 10.761 -3.749 1.00 0.00 C ATOM 475 CD LYS A 33 14.194 12.096 -3.383 1.00 0.00 C ATOM 476 CE LYS A 33 14.315 12.997 -4.596 1.00 0.00 C ATOM 477 NZ LYS A 33 15.344 12.507 -5.549 1.00 0.00 N ATOM 0 H LYS A 33 13.576 8.403 -0.511 1.00 0.00 H new ATOM 0 HA LYS A 33 13.420 11.268 -1.072 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.705 9.532 -2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 33 13.161 8.850 -2.898 1.00 0.00 H new ATOM 0 HG2 LYS A 33 14.079 10.350 -4.622 1.00 0.00 H new ATOM 0 HG3 LYS A 33 12.528 10.909 -4.026 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.587 12.586 -2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 33 15.180 11.933 -2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 33 13.351 13.057 -5.101 1.00 0.00 H new ATOM 0 HE3 LYS A 33 14.570 14.007 -4.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 15.591 13.267 -6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.193 12.216 -5.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 14.969 11.694 -6.077 1.00 0.00 H new ATOM 491 N ALA A 34 10.799 10.018 -0.343 1.00 0.00 N ATOM 492 CA ALA A 34 9.335 10.098 -0.288 1.00 0.00 C ATOM 493 C ALA A 34 8.671 9.385 -1.468 1.00 0.00 C ATOM 494 O ALA A 34 7.747 9.912 -2.088 1.00 0.00 O ATOM 495 CB ALA A 34 8.885 11.551 -0.217 1.00 0.00 C ATOM 0 H ALA A 34 11.223 9.646 0.507 1.00 0.00 H new ATOM 0 HA ALA A 34 9.016 9.582 0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.797 11.593 -0.177 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.300 12.017 0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.236 12.084 -1.100 1.00 0.00 H new ATOM 501 N VAL A 35 9.143 8.183 -1.767 1.00 0.00 N ATOM 502 CA VAL A 35 8.600 7.386 -2.862 1.00 0.00 C ATOM 503 C VAL A 35 8.242 5.993 -2.355 1.00 0.00 C ATOM 504 O VAL A 35 9.002 5.402 -1.584 1.00 0.00 O ATOM 505 CB VAL A 35 9.604 7.263 -4.035 1.00 0.00 C ATOM 506 CG1 VAL A 35 9.042 6.393 -5.152 1.00 0.00 C ATOM 507 CG2 VAL A 35 9.976 8.635 -4.575 1.00 0.00 C ATOM 0 H VAL A 35 9.907 7.734 -1.263 1.00 0.00 H new ATOM 0 HA VAL A 35 7.709 7.893 -3.231 1.00 0.00 H new ATOM 0 HB VAL A 35 10.504 6.785 -3.649 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.769 6.325 -5.961 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.834 5.395 -4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.120 6.835 -5.529 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.682 8.523 -5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.079 9.141 -4.933 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.434 9.226 -3.782 1.00 0.00 H new ATOM 517 N CYS A 36 7.091 5.485 -2.775 1.00 0.00 N ATOM 518 CA CYS A 36 6.632 4.167 -2.358 1.00 0.00 C ATOM 519 C CYS A 36 7.539 3.072 -2.899 1.00 0.00 C ATOM 520 O CYS A 36 7.762 2.975 -4.107 1.00 0.00 O ATOM 521 CB CYS A 36 5.196 3.917 -2.838 1.00 0.00 C ATOM 522 SG CYS A 36 4.568 2.239 -2.474 1.00 0.00 S ATOM 0 H CYS A 36 6.455 5.969 -3.408 1.00 0.00 H new ATOM 0 HA CYS A 36 6.660 4.142 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.536 4.649 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.150 4.085 -3.914 1.00 0.00 H new ATOM 527 N VAL A 37 8.037 2.237 -2.003 1.00 0.00 N ATOM 528 CA VAL A 37 8.892 1.121 -2.372 1.00 0.00 C ATOM 529 C VAL A 37 8.137 -0.172 -2.092 1.00 0.00 C ATOM 530 O VAL A 37 8.418 -0.881 -1.122 1.00 0.00 O ATOM 531 CB VAL A 37 10.232 1.131 -1.598 1.00 0.00 C ATOM 532 CG1 VAL A 37 11.169 0.048 -2.115 1.00 0.00 C ATOM 533 CG2 VAL A 37 10.895 2.496 -1.696 1.00 0.00 C ATOM 0 H VAL A 37 7.861 2.313 -1.001 1.00 0.00 H new ATOM 0 HA VAL A 37 9.138 1.205 -3.431 1.00 0.00 H new ATOM 0 HB VAL A 37 10.017 0.923 -0.550 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.103 0.077 -1.554 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.701 -0.928 -1.990 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.375 0.219 -3.172 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.836 2.484 -1.146 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.090 2.732 -2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.235 3.252 -1.270 1.00 0.00 H new ATOM 543 N CYS A 38 7.137 -0.442 -2.916 1.00 0.00 N ATOM 544 CA CYS A 38 6.298 -1.616 -2.751 1.00 0.00 C ATOM 545 C CYS A 38 7.075 -2.897 -3.027 1.00 0.00 C ATOM 546 O CYS A 38 7.683 -3.060 -4.091 1.00 0.00 O ATOM 547 CB CYS A 38 5.089 -1.530 -3.680 1.00 0.00 C ATOM 548 SG CYS A 38 3.604 -2.396 -3.074 1.00 0.00 S ATOM 0 H CYS A 38 6.886 0.143 -3.713 1.00 0.00 H new ATOM 0 HA CYS A 38 5.959 -1.643 -1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.842 -0.480 -3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.363 -1.942 -4.651 1.00 0.00 H new ATOM 553 N ARG A 39 7.023 -3.809 -2.072 1.00 0.00 N ATOM 554 CA ARG A 39 7.678 -5.096 -2.191 1.00 0.00 C ATOM 555 C ARG A 39 6.728 -6.043 -2.879 1.00 0.00 C ATOM 556 O ARG A 39 5.698 -6.404 -2.321 1.00 0.00 O ATOM 557 CB ARG A 39 8.041 -5.654 -0.821 1.00 0.00 C ATOM 558 CG ARG A 39 8.333 -4.584 0.212 1.00 0.00 C ATOM 559 CD ARG A 39 9.329 -5.052 1.251 1.00 0.00 C ATOM 560 NE ARG A 39 8.790 -6.089 2.125 1.00 0.00 N ATOM 561 CZ ARG A 39 9.473 -6.610 3.146 1.00 0.00 C ATOM 562 NH1 ARG A 39 10.683 -6.148 3.436 1.00 0.00 N ATOM 563 NH2 ARG A 39 8.949 -7.587 3.876 1.00 0.00 N ATOM 0 H ARG A 39 6.524 -3.676 -1.192 1.00 0.00 H new ATOM 0 HA ARG A 39 8.598 -4.980 -2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.222 -6.278 -0.464 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.914 -6.299 -0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.721 -3.696 -0.287 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.405 -4.294 0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.219 -5.433 0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.643 -4.201 1.855 1.00 0.00 H new ATOM 0 HE ARG A 39 7.846 -6.432 1.947 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.089 -5.396 2.879 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.207 -6.545 4.216 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.019 -7.944 3.658 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.477 -7.981 4.655 1.00 0.00 H new ATOM 577 N ASN A 40 7.059 -6.425 -4.081 1.00 0.00 N ATOM 578 CA ASN A 40 6.204 -7.311 -4.846 1.00 0.00 C ATOM 579 C ASN A 40 7.021 -8.448 -5.438 1.00 0.00 C ATOM 580 O ASN A 40 6.437 -9.492 -5.790 1.00 0.00 O ATOM 581 CB ASN A 40 5.521 -6.526 -5.965 1.00 0.00 C ATOM 582 CG ASN A 40 4.416 -7.311 -6.635 1.00 0.00 C ATOM 583 OD1 ASN A 40 3.356 -7.539 -6.049 1.00 0.00 O ATOM 584 ND2 ASN A 40 4.660 -7.741 -7.861 1.00 0.00 N ATOM 585 OXT ASN A 40 8.256 -8.289 -5.555 1.00 0.00 O ATOM 0 H ASN A 40 7.914 -6.140 -4.559 1.00 0.00 H new ATOM 0 HA ASN A 40 5.446 -7.731 -4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.110 -5.602 -5.557 1.00 0.00 H new ATOM 0 HB3 ASN A 40 6.264 -6.242 -6.711 1.00 0.00 H new ATOM 0 HD21 ASN A 40 3.956 -8.285 -8.360 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.552 -7.529 -8.308 1.00 0.00 H new TER 592 ASN A 40