USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 487 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 Single : A 1 LEU N :NH3+ -178:sc= -1.55 (180deg=-1.65) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.336 K(o=-0.34,f=-5.9!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -4.86! C(o=-4.9!,f=-6.9!) USER MOD Single : A 22 TYR OH : rot 30:sc=-0.00503 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -128:sc= -5.64! (180deg=-13.8!) USER MOD Single : A 26 MET CE :methyl 163:sc= -0.0635 (180deg=-0.667) USER MOD Single : A 27 MET CE :methyl 145:sc= -0.0698 (180deg=-2.27!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 8:sc= 0.962 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.122 K(o=0.12,f=-6.5!) USER MOD Single : A 46 SER OG : rot 180:sc= 0.323 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN :FLIP amide:sc= -0.44 F(o=-1.9,f=-0.44) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.892 USER MOD Single : A 60 ASN : amide:sc= -8.67! C(o=-8.7!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 7.278 11.968 -0.631 1.00 0.00 N ATOM 2 CA LEU A 1 6.238 10.957 -0.557 1.00 0.00 C ATOM 3 C LEU A 1 6.772 9.639 -1.123 1.00 0.00 C ATOM 4 O LEU A 1 6.398 9.234 -2.223 1.00 0.00 O ATOM 5 CB LEU A 1 4.962 11.448 -1.244 1.00 0.00 C ATOM 6 CG LEU A 1 5.148 12.108 -2.611 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.926 11.880 -3.503 1.00 0.00 C ATOM 8 CD2 LEU A 1 5.480 13.595 -2.462 1.00 0.00 C ATOM 0 H1 LEU A 1 6.929 12.856 -0.216 1.00 0.00 H new ATOM 0 H2 LEU A 1 8.115 11.645 -0.104 1.00 0.00 H new ATOM 0 H3 LEU A 1 7.536 12.129 -1.626 1.00 0.00 H new ATOM 0 HA LEU A 1 5.962 10.771 0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.287 10.600 -1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.468 12.160 -0.583 1.00 0.00 H new ATOM 0 HG LEU A 1 5.998 11.636 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.086 12.360 -4.468 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.777 10.810 -3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.043 12.307 -3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.607 14.040 -3.449 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.667 14.099 -1.939 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.402 13.707 -1.892 1.00 0.00 H new ATOM 20 N LYS A 2 7.638 9.006 -0.345 1.00 0.00 N ATOM 21 CA LYS A 2 8.228 7.743 -0.755 1.00 0.00 C ATOM 22 C LYS A 2 7.892 6.669 0.281 1.00 0.00 C ATOM 23 O LYS A 2 7.826 6.953 1.476 1.00 0.00 O ATOM 24 CB LYS A 2 9.728 7.908 -1.006 1.00 0.00 C ATOM 25 CG LYS A 2 9.986 8.826 -2.203 1.00 0.00 C ATOM 26 CD LYS A 2 11.216 9.706 -1.965 1.00 0.00 C ATOM 27 CE LYS A 2 11.456 10.644 -3.148 1.00 0.00 C ATOM 28 NZ LYS A 2 12.884 11.024 -3.228 1.00 0.00 N ATOM 0 H LYS A 2 7.945 9.344 0.567 1.00 0.00 H new ATOM 0 HA LYS A 2 7.805 7.415 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.206 8.320 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.179 6.933 -1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.132 8.226 -3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.113 9.455 -2.378 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.079 10.290 -1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.093 9.077 -1.811 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.151 10.156 -4.074 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.841 11.538 -3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.029 11.661 -4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.164 11.508 -2.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.464 10.170 -3.352 1.00 0.00 H new ATOM 42 N CYS A 3 7.689 5.457 -0.215 1.00 0.00 N ATOM 43 CA CYS A 3 7.363 4.338 0.653 1.00 0.00 C ATOM 44 C CYS A 3 8.203 3.134 0.224 1.00 0.00 C ATOM 45 O CYS A 3 8.923 3.200 -0.772 1.00 0.00 O ATOM 46 CB CYS A 3 5.865 4.025 0.632 1.00 0.00 C ATOM 47 SG CYS A 3 4.854 5.033 1.777 1.00 0.00 S ATOM 0 H CYS A 3 7.744 5.226 -1.207 1.00 0.00 H new ATOM 0 HA CYS A 3 7.601 4.595 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.492 4.169 -0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.725 2.972 0.877 1.00 0.00 H new ATOM 52 N ASN A 4 8.084 2.064 0.995 1.00 0.00 N ATOM 53 CA ASN A 4 8.825 0.848 0.706 1.00 0.00 C ATOM 54 C ASN A 4 8.080 0.043 -0.360 1.00 0.00 C ATOM 55 O ASN A 4 6.925 0.332 -0.666 1.00 0.00 O ATOM 56 CB ASN A 4 8.955 -0.027 1.956 1.00 0.00 C ATOM 57 CG ASN A 4 9.115 0.831 3.212 1.00 0.00 C ATOM 58 OD1 ASN A 4 8.155 1.199 3.869 1.00 0.00 O ATOM 59 ND2 ASN A 4 10.377 1.127 3.508 1.00 0.00 N ATOM 0 H ASN A 4 7.486 2.013 1.820 1.00 0.00 H new ATOM 0 HA ASN A 4 9.819 1.132 0.359 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.073 -0.660 2.054 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.814 -0.690 1.852 1.00 0.00 H new ATOM 0 HD21 ASN A 4 10.589 1.695 4.328 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.133 0.786 2.915 1.00 0.00 H new ATOM 66 N LYS A 5 8.773 -0.950 -0.897 1.00 0.00 N ATOM 67 CA LYS A 5 8.192 -1.799 -1.923 1.00 0.00 C ATOM 68 C LYS A 5 7.597 -3.048 -1.270 1.00 0.00 C ATOM 69 O LYS A 5 7.366 -3.071 -0.061 1.00 0.00 O ATOM 70 CB LYS A 5 9.221 -2.106 -3.012 1.00 0.00 C ATOM 71 CG LYS A 5 9.601 -0.838 -3.780 1.00 0.00 C ATOM 72 CD LYS A 5 8.428 -0.340 -4.628 1.00 0.00 C ATOM 73 CE LYS A 5 7.913 -1.443 -5.554 1.00 0.00 C ATOM 74 NZ LYS A 5 7.679 -0.911 -6.915 1.00 0.00 N ATOM 0 H LYS A 5 9.732 -1.186 -0.641 1.00 0.00 H new ATOM 0 HA LYS A 5 7.375 -1.282 -2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 5 10.112 -2.544 -2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.816 -2.846 -3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.904 -0.060 -3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.459 -1.040 -4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.622 -0.001 -3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.742 0.520 -5.220 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.636 -2.258 -5.595 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.987 -1.858 -5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.330 -1.673 -7.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.973 -0.149 -6.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.570 -0.537 -7.299 1.00 0.00 H new ATOM 88 N LEU A 6 7.367 -4.058 -2.096 1.00 0.00 N ATOM 89 CA LEU A 6 6.805 -5.307 -1.614 1.00 0.00 C ATOM 90 C LEU A 6 7.473 -5.685 -0.290 1.00 0.00 C ATOM 91 O LEU A 6 6.826 -6.229 0.603 1.00 0.00 O ATOM 92 CB LEU A 6 6.911 -6.392 -2.687 1.00 0.00 C ATOM 93 CG LEU A 6 5.741 -7.377 -2.764 1.00 0.00 C ATOM 94 CD1 LEU A 6 5.734 -8.116 -4.103 1.00 0.00 C ATOM 95 CD2 LEU A 6 5.759 -8.341 -1.576 1.00 0.00 C ATOM 0 H LEU A 6 7.560 -4.036 -3.097 1.00 0.00 H new ATOM 0 HA LEU A 6 5.740 -5.192 -1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.016 -5.906 -3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.826 -6.958 -2.514 1.00 0.00 H new ATOM 0 HG LEU A 6 4.812 -6.811 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.893 -8.809 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.638 -7.396 -4.916 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.665 -8.670 -4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.918 -9.030 -1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.692 -8.905 -1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.680 -7.776 -0.647 1.00 0.00 H new ATOM 107 N VAL A 7 8.760 -5.380 -0.206 1.00 0.00 N ATOM 108 CA VAL A 7 9.522 -5.681 0.994 1.00 0.00 C ATOM 109 C VAL A 7 10.369 -4.464 1.373 1.00 0.00 C ATOM 110 O VAL A 7 10.878 -3.762 0.501 1.00 0.00 O ATOM 111 CB VAL A 7 10.355 -6.947 0.782 1.00 0.00 C ATOM 112 CG1 VAL A 7 10.680 -7.621 2.116 1.00 0.00 C ATOM 113 CG2 VAL A 7 9.646 -7.918 -0.165 1.00 0.00 C ATOM 0 H VAL A 7 9.294 -4.928 -0.949 1.00 0.00 H new ATOM 0 HA VAL A 7 8.853 -5.885 1.830 1.00 0.00 H new ATOM 0 HB VAL A 7 11.297 -6.654 0.318 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.273 -8.518 1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.246 -6.932 2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.753 -7.894 2.621 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.259 -8.809 -0.299 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.682 -8.201 0.259 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.491 -7.436 -1.130 1.00 0.00 H new ATOM 123 N PRO A 8 10.494 -4.253 2.676 1.00 0.00 N ATOM 124 CA PRO A 8 11.295 -3.099 3.195 1.00 0.00 C ATOM 125 C PRO A 8 12.828 -3.000 2.883 1.00 0.00 C ATOM 126 O PRO A 8 13.529 -2.163 3.450 1.00 0.00 O ATOM 127 CB PRO A 8 11.002 -3.150 4.712 1.00 0.00 C ATOM 128 CG PRO A 8 9.770 -4.043 4.870 1.00 0.00 C ATOM 129 CD PRO A 8 9.910 -5.081 3.758 1.00 0.00 C ATOM 0 HA PRO A 8 10.986 -2.198 2.665 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.852 -3.556 5.261 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.814 -2.152 5.108 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.744 -4.514 5.853 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.848 -3.471 4.766 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.561 -5.907 4.044 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.951 -5.515 3.475 1.00 0.00 H new ATOM 137 N ILE A 9 13.273 -3.868 1.985 1.00 0.00 N ATOM 138 CA ILE A 9 14.673 -3.891 1.597 1.00 0.00 C ATOM 139 C ILE A 9 14.870 -3.012 0.361 1.00 0.00 C ATOM 140 O ILE A 9 16.000 -2.776 -0.064 1.00 0.00 O ATOM 141 CB ILE A 9 15.154 -5.332 1.411 1.00 0.00 C ATOM 142 CG1 ILE A 9 16.546 -5.367 0.777 1.00 0.00 C ATOM 143 CG2 ILE A 9 14.138 -6.149 0.611 1.00 0.00 C ATOM 144 CD1 ILE A 9 17.570 -4.655 1.662 1.00 0.00 C ATOM 0 H ILE A 9 12.689 -4.560 1.516 1.00 0.00 H new ATOM 0 HA ILE A 9 15.295 -3.472 2.388 1.00 0.00 H new ATOM 0 HB ILE A 9 15.237 -5.795 2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 9 16.852 -6.401 0.621 1.00 0.00 H new ATOM 0 HG13 ILE A 9 16.515 -4.892 -0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.504 -7.169 0.493 1.00 0.00 H new ATOM 0 HG22 ILE A 9 13.185 -6.164 1.140 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.000 -5.697 -0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 9 18.551 -4.695 1.188 1.00 0.00 H new ATOM 0 HD12 ILE A 9 17.274 -3.615 1.797 1.00 0.00 H new ATOM 0 HD13 ILE A 9 17.616 -5.148 2.633 1.00 0.00 H new ATOM 156 N ALA A 10 13.753 -2.551 -0.181 1.00 0.00 N ATOM 157 CA ALA A 10 13.788 -1.703 -1.361 1.00 0.00 C ATOM 158 C ALA A 10 12.549 -0.806 -1.376 1.00 0.00 C ATOM 159 O ALA A 10 11.422 -1.297 -1.334 1.00 0.00 O ATOM 160 CB ALA A 10 13.892 -2.575 -2.614 1.00 0.00 C ATOM 0 H ALA A 10 12.818 -2.748 0.175 1.00 0.00 H new ATOM 0 HA ALA A 10 14.664 -1.055 -1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.918 -1.939 -3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.804 -3.171 -2.568 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.028 -3.238 -2.669 1.00 0.00 H new ATOM 166 N TYR A 11 12.799 0.494 -1.437 1.00 0.00 N ATOM 167 CA TYR A 11 11.718 1.464 -1.458 1.00 0.00 C ATOM 168 C TYR A 11 11.853 2.411 -2.652 1.00 0.00 C ATOM 169 O TYR A 11 12.960 2.667 -3.123 1.00 0.00 O ATOM 170 CB TYR A 11 11.850 2.272 -0.165 1.00 0.00 C ATOM 171 CG TYR A 11 13.140 3.088 -0.071 1.00 0.00 C ATOM 172 CD1 TYR A 11 14.273 2.528 0.484 1.00 0.00 C ATOM 173 CD2 TYR A 11 13.172 4.385 -0.540 1.00 0.00 C ATOM 174 CE1 TYR A 11 15.488 3.296 0.572 1.00 0.00 C ATOM 175 CE2 TYR A 11 14.386 5.154 -0.452 1.00 0.00 C ATOM 176 CZ TYR A 11 15.485 4.571 0.100 1.00 0.00 C ATOM 177 OH TYR A 11 16.632 5.297 0.184 1.00 0.00 O ATOM 0 H TYR A 11 13.735 0.898 -1.473 1.00 0.00 H new ATOM 0 HA TYR A 11 10.754 0.961 -1.541 1.00 0.00 H new ATOM 0 HB2 TYR A 11 10.998 2.947 -0.082 1.00 0.00 H new ATOM 0 HB3 TYR A 11 11.801 1.590 0.684 1.00 0.00 H new ATOM 0 HD1 TYR A 11 14.248 1.513 0.853 1.00 0.00 H new ATOM 0 HD2 TYR A 11 12.286 4.824 -0.974 1.00 0.00 H new ATOM 0 HE1 TYR A 11 16.381 2.869 1.003 1.00 0.00 H new ATOM 0 HE2 TYR A 11 14.424 6.170 -0.816 1.00 0.00 H new ATOM 0 HH TYR A 11 16.483 6.189 -0.193 1.00 0.00 H new ATOM 187 N LYS A 12 10.711 2.904 -3.109 1.00 0.00 N ATOM 188 CA LYS A 12 10.689 3.817 -4.239 1.00 0.00 C ATOM 189 C LYS A 12 9.726 4.968 -3.941 1.00 0.00 C ATOM 190 O LYS A 12 9.186 5.060 -2.839 1.00 0.00 O ATOM 191 CB LYS A 12 10.365 3.062 -5.530 1.00 0.00 C ATOM 192 CG LYS A 12 11.519 2.141 -5.932 1.00 0.00 C ATOM 193 CD LYS A 12 12.241 2.675 -7.170 1.00 0.00 C ATOM 194 CE LYS A 12 13.525 3.411 -6.781 1.00 0.00 C ATOM 195 NZ LYS A 12 14.712 2.589 -7.106 1.00 0.00 N ATOM 0 H LYS A 12 9.794 2.688 -2.717 1.00 0.00 H new ATOM 0 HA LYS A 12 11.674 4.258 -4.393 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.457 2.475 -5.394 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.167 3.774 -6.332 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.224 2.053 -5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.137 1.140 -6.133 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.480 1.849 -7.841 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.582 3.350 -7.717 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.579 4.363 -7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.513 3.637 -5.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.575 3.103 -6.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.666 1.691 -6.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.731 2.395 -8.128 1.00 0.00 H new ATOM 209 N THR A 13 9.541 5.816 -4.942 1.00 0.00 N ATOM 210 CA THR A 13 8.653 6.958 -4.800 1.00 0.00 C ATOM 211 C THR A 13 7.258 6.616 -5.326 1.00 0.00 C ATOM 212 O THR A 13 7.120 5.860 -6.287 1.00 0.00 O ATOM 213 CB THR A 13 9.297 8.149 -5.513 1.00 0.00 C ATOM 214 OG1 THR A 13 8.718 8.128 -6.815 1.00 0.00 O ATOM 215 CG2 THR A 13 10.791 7.942 -5.767 1.00 0.00 C ATOM 0 H THR A 13 9.990 5.736 -5.854 1.00 0.00 H new ATOM 0 HA THR A 13 8.515 7.225 -3.752 1.00 0.00 H new ATOM 0 HB THR A 13 9.152 9.050 -4.917 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.079 8.869 -7.345 1.00 0.00 H new ATOM 0 HG21 THR A 13 11.198 8.816 -6.275 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.306 7.802 -4.816 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.935 7.060 -6.391 1.00 0.00 H new ATOM 223 N CYS A 14 6.257 7.189 -4.674 1.00 0.00 N ATOM 224 CA CYS A 14 4.877 6.954 -5.063 1.00 0.00 C ATOM 225 C CYS A 14 4.655 7.579 -6.443 1.00 0.00 C ATOM 226 O CYS A 14 4.621 8.802 -6.576 1.00 0.00 O ATOM 227 CB CYS A 14 3.895 7.500 -4.024 1.00 0.00 C ATOM 228 SG CYS A 14 3.952 6.661 -2.400 1.00 0.00 S ATOM 0 H CYS A 14 6.374 7.816 -3.878 1.00 0.00 H new ATOM 0 HA CYS A 14 4.688 5.882 -5.115 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.097 8.561 -3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.884 7.420 -4.423 1.00 0.00 H new ATOM 233 N PRO A 15 4.510 6.712 -7.433 1.00 0.00 N ATOM 234 CA PRO A 15 4.285 7.177 -8.839 1.00 0.00 C ATOM 235 C PRO A 15 3.199 8.265 -9.143 1.00 0.00 C ATOM 236 O PRO A 15 2.400 8.611 -8.274 1.00 0.00 O ATOM 237 CB PRO A 15 4.022 5.850 -9.588 1.00 0.00 C ATOM 238 CG PRO A 15 3.675 4.823 -8.509 1.00 0.00 C ATOM 239 CD PRO A 15 4.528 5.232 -7.310 1.00 0.00 C ATOM 0 HA PRO A 15 5.153 7.755 -9.156 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.205 5.959 -10.301 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.900 5.540 -10.154 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.612 4.844 -8.267 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.908 3.809 -8.835 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.101 4.892 -6.366 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.538 4.827 -7.367 1.00 0.00 H new ATOM 247 N GLU A 16 3.226 8.753 -10.375 1.00 0.00 N ATOM 248 CA GLU A 16 2.276 9.768 -10.798 1.00 0.00 C ATOM 249 C GLU A 16 0.853 9.206 -10.780 1.00 0.00 C ATOM 250 O GLU A 16 0.598 8.135 -11.330 1.00 0.00 O ATOM 251 CB GLU A 16 2.634 10.311 -12.183 1.00 0.00 C ATOM 252 CG GLU A 16 4.048 10.895 -12.194 1.00 0.00 C ATOM 253 CD GLU A 16 4.118 12.180 -11.366 1.00 0.00 C ATOM 254 OE1 GLU A 16 3.266 13.061 -11.613 1.00 0.00 O ATOM 255 OE2 GLU A 16 5.019 12.251 -10.504 1.00 0.00 O ATOM 0 H GLU A 16 3.890 8.464 -11.093 1.00 0.00 H new ATOM 0 HA GLU A 16 2.325 10.599 -10.094 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.561 9.512 -12.921 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.917 11.079 -12.473 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.751 10.163 -11.796 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.351 11.103 -13.220 1.00 0.00 H new ATOM 262 N GLY A 17 -0.037 9.953 -10.142 1.00 0.00 N ATOM 263 CA GLY A 17 -1.427 9.542 -10.046 1.00 0.00 C ATOM 264 C GLY A 17 -1.772 9.106 -8.620 1.00 0.00 C ATOM 265 O GLY A 17 -2.933 9.155 -8.217 1.00 0.00 O ATOM 0 H GLY A 17 0.178 10.840 -9.687 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.075 10.366 -10.345 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.616 8.721 -10.737 1.00 0.00 H new ATOM 269 N LYS A 18 -0.742 8.691 -7.897 1.00 0.00 N ATOM 270 CA LYS A 18 -0.923 8.247 -6.525 1.00 0.00 C ATOM 271 C LYS A 18 0.073 8.979 -5.622 1.00 0.00 C ATOM 272 O LYS A 18 1.267 9.022 -5.916 1.00 0.00 O ATOM 273 CB LYS A 18 -0.827 6.723 -6.437 1.00 0.00 C ATOM 274 CG LYS A 18 0.436 6.212 -7.135 1.00 0.00 C ATOM 275 CD LYS A 18 0.331 4.715 -7.432 1.00 0.00 C ATOM 276 CE LYS A 18 0.286 4.458 -8.940 1.00 0.00 C ATOM 277 NZ LYS A 18 0.683 3.064 -9.239 1.00 0.00 N ATOM 0 H LYS A 18 0.220 8.653 -8.235 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.922 8.501 -6.171 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.819 6.415 -5.391 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.708 6.272 -6.895 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.590 6.761 -8.064 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.306 6.401 -6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.183 4.193 -6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.566 4.309 -6.963 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.719 4.645 -9.317 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.953 5.151 -9.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.647 2.906 -10.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.651 2.898 -8.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.030 2.408 -8.765 1.00 0.00 H new ATOM 291 N ASN A 19 -0.456 9.537 -4.543 1.00 0.00 N ATOM 292 CA ASN A 19 0.372 10.264 -3.595 1.00 0.00 C ATOM 293 C ASN A 19 0.327 9.559 -2.238 1.00 0.00 C ATOM 294 O ASN A 19 1.283 9.627 -1.467 1.00 0.00 O ATOM 295 CB ASN A 19 -0.139 11.693 -3.402 1.00 0.00 C ATOM 296 CG ASN A 19 0.640 12.410 -2.298 1.00 0.00 C ATOM 297 OD1 ASN A 19 0.698 11.974 -1.159 1.00 0.00 O ATOM 298 ND2 ASN A 19 1.237 13.530 -2.697 1.00 0.00 N ATOM 0 H ASN A 19 -1.447 9.501 -4.304 1.00 0.00 H new ATOM 0 HA ASN A 19 1.388 10.293 -3.988 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.044 12.246 -4.337 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.199 11.673 -3.149 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.784 14.080 -2.035 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.148 13.838 -3.665 1.00 0.00 H new ATOM 305 N LEU A 20 -0.793 8.897 -1.988 1.00 0.00 N ATOM 306 CA LEU A 20 -0.975 8.179 -0.738 1.00 0.00 C ATOM 307 C LEU A 20 -0.338 6.792 -0.854 1.00 0.00 C ATOM 308 O LEU A 20 -0.145 6.284 -1.957 1.00 0.00 O ATOM 309 CB LEU A 20 -2.454 8.146 -0.350 1.00 0.00 C ATOM 310 CG LEU A 20 -3.004 9.414 0.307 1.00 0.00 C ATOM 311 CD1 LEU A 20 -4.528 9.478 0.186 1.00 0.00 C ATOM 312 CD2 LEU A 20 -2.539 9.524 1.761 1.00 0.00 C ATOM 0 H LEU A 20 -1.584 8.843 -2.630 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.467 8.696 0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.040 7.942 -1.246 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.612 7.310 0.331 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.603 10.276 -0.226 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.893 10.389 0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.810 9.480 -0.867 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.969 8.611 0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.944 10.434 2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.892 8.659 2.322 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.450 9.558 1.793 1.00 0.00 H new ATOM 324 N CYS A 21 -0.030 6.219 0.301 1.00 0.00 N ATOM 325 CA CYS A 21 0.580 4.902 0.343 1.00 0.00 C ATOM 326 C CYS A 21 -0.487 3.891 0.770 1.00 0.00 C ATOM 327 O CYS A 21 -1.363 4.210 1.573 1.00 0.00 O ATOM 328 CB CYS A 21 1.798 4.872 1.269 1.00 0.00 C ATOM 329 SG CYS A 21 3.363 5.423 0.497 1.00 0.00 S ATOM 0 H CYS A 21 -0.192 6.643 1.214 1.00 0.00 H new ATOM 0 HA CYS A 21 0.952 4.639 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.594 5.503 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.930 3.855 1.639 1.00 0.00 H new ATOM 334 N TYR A 22 -0.377 2.694 0.215 1.00 0.00 N ATOM 335 CA TYR A 22 -1.322 1.635 0.527 1.00 0.00 C ATOM 336 C TYR A 22 -0.598 0.309 0.768 1.00 0.00 C ATOM 337 O TYR A 22 0.452 0.055 0.181 1.00 0.00 O ATOM 338 CB TYR A 22 -2.222 1.496 -0.702 1.00 0.00 C ATOM 339 CG TYR A 22 -1.711 0.491 -1.737 1.00 0.00 C ATOM 340 CD1 TYR A 22 -0.822 0.896 -2.711 1.00 0.00 C ATOM 341 CD2 TYR A 22 -2.139 -0.820 -1.695 1.00 0.00 C ATOM 342 CE1 TYR A 22 -0.341 -0.049 -3.685 1.00 0.00 C ATOM 343 CE2 TYR A 22 -1.659 -1.765 -2.670 1.00 0.00 C ATOM 344 CZ TYR A 22 -0.783 -1.333 -3.616 1.00 0.00 C ATOM 345 OH TYR A 22 -0.329 -2.226 -4.536 1.00 0.00 O ATOM 0 H TYR A 22 0.352 2.433 -0.449 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.883 1.875 1.430 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.218 1.194 -0.378 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.324 2.472 -1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.487 1.922 -2.743 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.834 -1.137 -0.931 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.355 0.255 -4.453 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.987 -2.794 -2.650 1.00 0.00 H new ATOM 0 HH TYR A 22 0.574 -1.972 -4.820 1.00 0.00 H new ATOM 355 N LYS A 23 -1.190 -0.504 1.632 1.00 0.00 N ATOM 356 CA LYS A 23 -0.614 -1.798 1.957 1.00 0.00 C ATOM 357 C LYS A 23 -1.741 -2.802 2.213 1.00 0.00 C ATOM 358 O LYS A 23 -2.487 -2.669 3.182 1.00 0.00 O ATOM 359 CB LYS A 23 0.371 -1.669 3.121 1.00 0.00 C ATOM 360 CG LYS A 23 -0.200 -0.779 4.228 1.00 0.00 C ATOM 361 CD LYS A 23 0.810 -0.602 5.363 1.00 0.00 C ATOM 362 CE LYS A 23 0.224 -1.073 6.696 1.00 0.00 C ATOM 363 NZ LYS A 23 1.300 -1.538 7.599 1.00 0.00 N ATOM 0 H LYS A 23 -2.062 -0.291 2.116 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.031 -2.178 1.118 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.595 -2.657 3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.311 -1.250 2.762 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.465 0.195 3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.117 -1.220 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.716 -1.166 5.140 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.098 0.447 5.438 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.327 -0.258 7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.488 -1.880 6.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.886 -1.854 8.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.808 -2.329 7.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.964 -0.758 7.779 1.00 0.00 H new ATOM 377 N MET A 24 -1.827 -3.783 1.328 1.00 0.00 N ATOM 378 CA MET A 24 -2.850 -4.809 1.446 1.00 0.00 C ATOM 379 C MET A 24 -2.280 -6.080 2.078 1.00 0.00 C ATOM 380 O MET A 24 -1.115 -6.414 1.869 1.00 0.00 O ATOM 381 CB MET A 24 -3.409 -5.135 0.060 1.00 0.00 C ATOM 382 CG MET A 24 -3.649 -3.858 -0.749 1.00 0.00 C ATOM 383 SD MET A 24 -4.167 -4.272 -2.405 1.00 0.00 S ATOM 384 CE MET A 24 -4.466 -2.636 -3.055 1.00 0.00 C ATOM 0 H MET A 24 -1.206 -3.890 0.526 1.00 0.00 H new ATOM 0 HA MET A 24 -3.645 -4.431 2.088 1.00 0.00 H new ATOM 0 HB2 MET A 24 -2.713 -5.782 -0.474 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.344 -5.687 0.161 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.410 -3.248 -0.263 1.00 0.00 H new ATOM 0 HG3 MET A 24 -2.737 -3.262 -0.783 1.00 0.00 H new ATOM 0 HE1 MET A 24 -5.464 -2.595 -3.492 1.00 0.00 H new ATOM 0 HE2 MET A 24 -4.393 -1.905 -2.249 1.00 0.00 H new ATOM 0 HE3 MET A 24 -3.725 -2.408 -3.821 1.00 0.00 H new ATOM 394 N PHE A 25 -3.129 -6.756 2.838 1.00 0.00 N ATOM 395 CA PHE A 25 -2.725 -7.984 3.503 1.00 0.00 C ATOM 396 C PHE A 25 -3.829 -9.039 3.423 1.00 0.00 C ATOM 397 O PHE A 25 -5.013 -8.706 3.431 1.00 0.00 O ATOM 398 CB PHE A 25 -2.473 -7.635 4.972 1.00 0.00 C ATOM 399 CG PHE A 25 -1.586 -6.406 5.177 1.00 0.00 C ATOM 400 CD1 PHE A 25 -2.121 -5.159 5.088 1.00 0.00 C ATOM 401 CD2 PHE A 25 -0.263 -6.561 5.449 1.00 0.00 C ATOM 402 CE1 PHE A 25 -1.296 -4.018 5.278 1.00 0.00 C ATOM 403 CE2 PHE A 25 0.561 -5.421 5.640 1.00 0.00 C ATOM 404 CZ PHE A 25 0.027 -4.173 5.551 1.00 0.00 C ATOM 0 H PHE A 25 -4.095 -6.477 3.008 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.835 -8.392 3.024 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.431 -7.465 5.464 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.010 -8.491 5.464 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.172 -5.036 4.873 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.161 -7.552 5.520 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.720 -3.027 5.206 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.612 -5.544 5.856 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.654 -3.306 5.697 1.00 0.00 H new ATOM 414 N MET A 26 -3.402 -10.292 3.349 1.00 0.00 N ATOM 415 CA MET A 26 -4.340 -11.398 3.267 1.00 0.00 C ATOM 416 C MET A 26 -4.993 -11.664 4.625 1.00 0.00 C ATOM 417 O MET A 26 -4.423 -11.342 5.666 1.00 0.00 O ATOM 418 CB MET A 26 -3.605 -12.656 2.798 1.00 0.00 C ATOM 419 CG MET A 26 -3.079 -12.483 1.372 1.00 0.00 C ATOM 420 SD MET A 26 -1.885 -13.759 1.004 1.00 0.00 S ATOM 421 CE MET A 26 -2.911 -15.207 1.192 1.00 0.00 C ATOM 0 H MET A 26 -2.419 -10.565 3.344 1.00 0.00 H new ATOM 0 HA MET A 26 -5.122 -11.136 2.554 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.776 -12.870 3.472 1.00 0.00 H new ATOM 0 HB3 MET A 26 -4.278 -13.512 2.840 1.00 0.00 H new ATOM 0 HG2 MET A 26 -3.905 -12.531 0.662 1.00 0.00 H new ATOM 0 HG3 MET A 26 -2.620 -11.501 1.261 1.00 0.00 H new ATOM 0 HE1 MET A 26 -2.427 -16.060 0.716 1.00 0.00 H new ATOM 0 HE2 MET A 26 -3.054 -15.416 2.252 1.00 0.00 H new ATOM 0 HE3 MET A 26 -3.879 -15.030 0.723 1.00 0.00 H new ATOM 431 N MET A 27 -6.180 -12.250 4.569 1.00 0.00 N ATOM 432 CA MET A 27 -6.917 -12.564 5.782 1.00 0.00 C ATOM 433 C MET A 27 -6.170 -13.600 6.626 1.00 0.00 C ATOM 434 O MET A 27 -6.148 -13.509 7.851 1.00 0.00 O ATOM 435 CB MET A 27 -8.299 -13.106 5.414 1.00 0.00 C ATOM 436 CG MET A 27 -9.295 -11.965 5.199 1.00 0.00 C ATOM 437 SD MET A 27 -9.986 -11.454 6.765 1.00 0.00 S ATOM 438 CE MET A 27 -11.469 -12.448 6.789 1.00 0.00 C ATOM 0 H MET A 27 -6.650 -12.516 3.703 1.00 0.00 H new ATOM 0 HA MET A 27 -7.019 -11.651 6.369 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.228 -13.708 4.508 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.659 -13.763 6.206 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.797 -11.122 4.720 1.00 0.00 H new ATOM 0 HG3 MET A 27 -10.092 -12.288 4.529 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.684 -12.756 7.812 1.00 0.00 H new ATOM 0 HE2 MET A 27 -12.305 -11.864 6.403 1.00 0.00 H new ATOM 0 HE3 MET A 27 -11.325 -13.331 6.167 1.00 0.00 H new ATOM 448 N SER A 28 -5.576 -14.561 5.934 1.00 0.00 N ATOM 449 CA SER A 28 -4.830 -15.614 6.603 1.00 0.00 C ATOM 450 C SER A 28 -3.484 -15.074 7.089 1.00 0.00 C ATOM 451 O SER A 28 -3.328 -14.753 8.266 1.00 0.00 O ATOM 452 CB SER A 28 -4.618 -16.813 5.678 1.00 0.00 C ATOM 453 OG SER A 28 -3.789 -17.808 6.274 1.00 0.00 O ATOM 0 H SER A 28 -5.596 -14.633 4.917 1.00 0.00 H new ATOM 0 HA SER A 28 -5.411 -15.951 7.462 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.584 -17.250 5.424 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.166 -16.476 4.745 1.00 0.00 H new ATOM 0 HG SER A 28 -3.679 -18.558 5.652 1.00 0.00 H new ATOM 459 N ASP A 29 -2.545 -14.988 6.158 1.00 0.00 N ATOM 460 CA ASP A 29 -1.218 -14.492 6.477 1.00 0.00 C ATOM 461 C ASP A 29 -1.279 -12.977 6.679 1.00 0.00 C ATOM 462 O ASP A 29 -0.741 -12.217 5.873 1.00 0.00 O ATOM 463 CB ASP A 29 -0.236 -14.779 5.339 1.00 0.00 C ATOM 464 CG ASP A 29 1.233 -14.872 5.760 1.00 0.00 C ATOM 465 OD1 ASP A 29 1.466 -14.982 6.983 1.00 0.00 O ATOM 466 OD2 ASP A 29 2.088 -14.831 4.849 1.00 0.00 O ATOM 0 H ASP A 29 -2.678 -15.254 5.182 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.878 -14.995 7.383 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.521 -15.716 4.861 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.334 -13.995 4.588 1.00 0.00 H new ATOM 471 N LEU A 30 -1.939 -12.582 7.758 1.00 0.00 N ATOM 472 CA LEU A 30 -2.078 -11.172 8.075 1.00 0.00 C ATOM 473 C LEU A 30 -0.739 -10.634 8.586 1.00 0.00 C ATOM 474 O LEU A 30 -0.547 -9.423 8.678 1.00 0.00 O ATOM 475 CB LEU A 30 -3.239 -10.952 9.047 1.00 0.00 C ATOM 476 CG LEU A 30 -4.643 -11.087 8.455 1.00 0.00 C ATOM 477 CD1 LEU A 30 -5.666 -11.424 9.541 1.00 0.00 C ATOM 478 CD2 LEU A 30 -5.031 -9.831 7.672 1.00 0.00 C ATOM 0 H LEU A 30 -2.383 -13.215 8.423 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.330 -10.604 7.179 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.141 -11.665 9.866 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.142 -9.956 9.478 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.637 -11.918 7.749 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.656 -11.514 9.093 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.395 -12.367 10.016 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.677 -10.631 10.289 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.033 -9.953 7.262 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.014 -8.968 8.337 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.322 -9.676 6.858 1.00 0.00 H new ATOM 490 N THR A 31 0.151 -11.562 8.905 1.00 0.00 N ATOM 491 CA THR A 31 1.466 -11.197 9.405 1.00 0.00 C ATOM 492 C THR A 31 2.429 -10.951 8.241 1.00 0.00 C ATOM 493 O THR A 31 3.624 -10.743 8.452 1.00 0.00 O ATOM 494 CB THR A 31 1.933 -12.299 10.358 1.00 0.00 C ATOM 495 OG1 THR A 31 3.312 -12.011 10.573 1.00 0.00 O ATOM 496 CG2 THR A 31 1.940 -13.679 9.697 1.00 0.00 C ATOM 0 H THR A 31 -0.012 -12.566 8.827 1.00 0.00 H new ATOM 0 HA THR A 31 1.432 -10.260 9.961 1.00 0.00 H new ATOM 0 HB THR A 31 1.286 -12.319 11.235 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.532 -11.145 10.170 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.279 -14.425 10.416 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.932 -13.928 9.364 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.613 -13.669 8.840 1.00 0.00 H new ATOM 504 N ILE A 32 1.874 -10.983 7.039 1.00 0.00 N ATOM 505 CA ILE A 32 2.669 -10.766 5.842 1.00 0.00 C ATOM 506 C ILE A 32 1.800 -10.105 4.770 1.00 0.00 C ATOM 507 O ILE A 32 0.651 -10.497 4.569 1.00 0.00 O ATOM 508 CB ILE A 32 3.318 -12.074 5.386 1.00 0.00 C ATOM 509 CG1 ILE A 32 4.711 -12.237 5.996 1.00 0.00 C ATOM 510 CG2 ILE A 32 3.346 -12.169 3.859 1.00 0.00 C ATOM 511 CD1 ILE A 32 4.634 -12.917 7.364 1.00 0.00 C ATOM 0 H ILE A 32 0.883 -11.156 6.868 1.00 0.00 H new ATOM 0 HA ILE A 32 3.493 -10.083 6.051 1.00 0.00 H new ATOM 0 HB ILE A 32 2.709 -12.902 5.749 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.338 -12.827 5.327 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.184 -11.260 6.097 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.812 -13.108 3.561 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.327 -12.132 3.473 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.918 -11.335 3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.638 -13.021 7.776 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.026 -12.312 8.037 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.183 -13.903 7.255 1.00 0.00 H new ATOM 523 N PRO A 33 2.380 -9.112 4.112 1.00 0.00 N ATOM 524 CA PRO A 33 1.651 -8.370 3.035 1.00 0.00 C ATOM 525 C PRO A 33 1.469 -9.018 1.619 1.00 0.00 C ATOM 526 O PRO A 33 2.211 -9.927 1.248 1.00 0.00 O ATOM 527 CB PRO A 33 2.417 -7.030 2.979 1.00 0.00 C ATOM 528 CG PRO A 33 3.451 -7.092 4.105 1.00 0.00 C ATOM 529 CD PRO A 33 3.735 -8.583 4.275 1.00 0.00 C ATOM 0 HA PRO A 33 0.596 -8.320 3.303 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.901 -6.896 2.011 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.740 -6.187 3.116 1.00 0.00 H new ATOM 0 HG2 PRO A 33 4.355 -6.542 3.845 1.00 0.00 H new ATOM 0 HG3 PRO A 33 3.064 -6.653 5.025 1.00 0.00 H new ATOM 0 HD2 PRO A 33 4.426 -8.965 3.524 1.00 0.00 H new ATOM 0 HD3 PRO A 33 4.161 -8.819 5.250 1.00 0.00 H new ATOM 537 N VAL A 34 0.482 -8.512 0.894 1.00 0.00 N ATOM 538 CA VAL A 34 0.198 -9.015 -0.439 1.00 0.00 C ATOM 539 C VAL A 34 0.455 -7.908 -1.463 1.00 0.00 C ATOM 540 O VAL A 34 0.924 -8.176 -2.568 1.00 0.00 O ATOM 541 CB VAL A 34 -1.229 -9.565 -0.498 1.00 0.00 C ATOM 542 CG1 VAL A 34 -1.226 -11.067 -0.789 1.00 0.00 C ATOM 543 CG2 VAL A 34 -1.988 -9.258 0.795 1.00 0.00 C ATOM 0 H VAL A 34 -0.131 -7.758 1.205 1.00 0.00 H new ATOM 0 HA VAL A 34 0.862 -9.844 -0.684 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.747 -9.067 -1.317 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.252 -11.433 -0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.741 -11.251 -1.748 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.683 -11.589 -0.001 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.999 -9.659 0.727 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.471 -9.717 1.638 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.035 -8.179 0.942 1.00 0.00 H new ATOM 553 N LYS A 35 0.136 -6.687 -1.060 1.00 0.00 N ATOM 554 CA LYS A 35 0.326 -5.538 -1.928 1.00 0.00 C ATOM 555 C LYS A 35 0.906 -4.379 -1.115 1.00 0.00 C ATOM 556 O LYS A 35 0.399 -4.055 -0.042 1.00 0.00 O ATOM 557 CB LYS A 35 -0.976 -5.191 -2.651 1.00 0.00 C ATOM 558 CG LYS A 35 -1.651 -6.450 -3.199 1.00 0.00 C ATOM 559 CD LYS A 35 -0.974 -6.918 -4.489 1.00 0.00 C ATOM 560 CE LYS A 35 -1.756 -6.453 -5.719 1.00 0.00 C ATOM 561 NZ LYS A 35 -0.830 -5.978 -6.772 1.00 0.00 N ATOM 0 H LYS A 35 -0.253 -6.468 -0.143 1.00 0.00 H new ATOM 0 HA LYS A 35 1.047 -5.769 -2.712 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.652 -4.681 -1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.769 -4.500 -3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.608 -7.244 -2.453 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.705 -6.248 -3.390 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.043 -6.529 -4.532 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.899 -8.005 -4.491 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.363 -7.273 -6.103 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.441 -5.652 -5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.377 -5.666 -7.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.269 -5.182 -6.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.193 -6.752 -7.049 1.00 0.00 H new ATOM 575 N ARG A 36 1.960 -3.788 -1.656 1.00 0.00 N ATOM 576 CA ARG A 36 2.614 -2.671 -0.994 1.00 0.00 C ATOM 577 C ARG A 36 3.113 -1.659 -2.027 1.00 0.00 C ATOM 578 O ARG A 36 4.131 -1.883 -2.680 1.00 0.00 O ATOM 579 CB ARG A 36 3.794 -3.149 -0.146 1.00 0.00 C ATOM 580 CG ARG A 36 3.310 -3.808 1.146 1.00 0.00 C ATOM 581 CD ARG A 36 3.754 -3.007 2.372 1.00 0.00 C ATOM 582 NE ARG A 36 4.749 -3.779 3.149 1.00 0.00 N ATOM 583 CZ ARG A 36 4.992 -3.591 4.453 1.00 0.00 C ATOM 584 NH1 ARG A 36 4.316 -2.657 5.133 1.00 0.00 N ATOM 585 NH2 ARG A 36 5.913 -4.339 5.077 1.00 0.00 N ATOM 0 H ARG A 36 2.378 -4.061 -2.545 1.00 0.00 H new ATOM 0 HA ARG A 36 1.881 -2.196 -0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.393 -3.858 -0.717 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.441 -2.304 0.093 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.223 -3.886 1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.702 -4.823 1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.184 -2.056 2.059 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.892 -2.776 2.998 1.00 0.00 H new ATOM 0 HE ARG A 36 5.283 -4.499 2.662 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.615 -2.088 4.658 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.502 -2.515 6.126 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.428 -5.051 4.559 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.099 -4.196 6.070 1.00 0.00 H new ATOM 599 N GLY A 37 2.373 -0.566 -2.144 1.00 0.00 N ATOM 600 CA GLY A 37 2.728 0.481 -3.087 1.00 0.00 C ATOM 601 C GLY A 37 2.090 1.813 -2.692 1.00 0.00 C ATOM 602 O GLY A 37 2.117 2.197 -1.523 1.00 0.00 O ATOM 0 H GLY A 37 1.529 -0.383 -1.601 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.812 0.590 -3.124 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.401 0.200 -4.088 1.00 0.00 H new ATOM 606 N CYS A 38 1.530 2.484 -3.688 1.00 0.00 N ATOM 607 CA CYS A 38 0.885 3.765 -3.459 1.00 0.00 C ATOM 608 C CYS A 38 -0.423 3.794 -4.252 1.00 0.00 C ATOM 609 O CYS A 38 -0.629 2.975 -5.147 1.00 0.00 O ATOM 610 CB CYS A 38 1.801 4.933 -3.829 1.00 0.00 C ATOM 611 SG CYS A 38 3.477 4.856 -3.098 1.00 0.00 S ATOM 0 H CYS A 38 1.510 2.164 -4.656 1.00 0.00 H new ATOM 0 HA CYS A 38 0.668 3.880 -2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.895 4.973 -4.914 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.326 5.862 -3.516 1.00 0.00 H new ATOM 616 N ILE A 39 -1.274 4.745 -3.895 1.00 0.00 N ATOM 617 CA ILE A 39 -2.557 4.890 -4.561 1.00 0.00 C ATOM 618 C ILE A 39 -3.030 6.340 -4.438 1.00 0.00 C ATOM 619 O ILE A 39 -2.431 7.131 -3.711 1.00 0.00 O ATOM 620 CB ILE A 39 -3.560 3.868 -4.022 1.00 0.00 C ATOM 621 CG1 ILE A 39 -4.604 3.513 -5.082 1.00 0.00 C ATOM 622 CG2 ILE A 39 -4.204 4.363 -2.726 1.00 0.00 C ATOM 623 CD1 ILE A 39 -4.724 1.997 -5.249 1.00 0.00 C ATOM 0 H ILE A 39 -1.100 5.423 -3.153 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.460 4.675 -5.625 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.020 2.952 -3.783 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.571 3.929 -4.798 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.329 3.966 -6.034 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.913 3.618 -2.364 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.431 4.524 -1.974 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.728 5.300 -2.915 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.473 1.773 -6.008 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.762 1.588 -5.556 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.023 1.549 -4.301 1.00 0.00 H new ATOM 635 N ASP A 40 -4.100 6.643 -5.158 1.00 0.00 N ATOM 636 CA ASP A 40 -4.660 7.983 -5.138 1.00 0.00 C ATOM 637 C ASP A 40 -5.890 8.004 -4.228 1.00 0.00 C ATOM 638 O ASP A 40 -6.181 9.017 -3.595 1.00 0.00 O ATOM 639 CB ASP A 40 -5.099 8.418 -6.537 1.00 0.00 C ATOM 640 CG ASP A 40 -5.044 9.926 -6.793 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.979 10.512 -6.506 1.00 0.00 O ATOM 642 OD2 ASP A 40 -6.071 10.458 -7.270 1.00 0.00 O ATOM 0 H ASP A 40 -4.594 5.983 -5.759 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.891 8.664 -4.774 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.468 7.917 -7.271 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.119 8.073 -6.705 1.00 0.00 H new ATOM 647 N VAL A 41 -6.580 6.873 -4.194 1.00 0.00 N ATOM 648 CA VAL A 41 -7.772 6.748 -3.373 1.00 0.00 C ATOM 649 C VAL A 41 -7.616 5.553 -2.432 1.00 0.00 C ATOM 650 O VAL A 41 -6.993 4.554 -2.790 1.00 0.00 O ATOM 651 CB VAL A 41 -9.013 6.650 -4.264 1.00 0.00 C ATOM 652 CG1 VAL A 41 -10.212 7.342 -3.612 1.00 0.00 C ATOM 653 CG2 VAL A 41 -8.736 7.224 -5.655 1.00 0.00 C ATOM 0 H VAL A 41 -6.336 6.035 -4.722 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.903 7.635 -2.752 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.259 5.595 -4.381 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.080 7.258 -4.266 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.430 6.867 -2.655 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.981 8.395 -3.450 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.634 7.142 -6.268 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.452 8.273 -5.566 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.925 6.667 -6.124 1.00 0.00 H new ATOM 663 N CYS A 42 -8.192 5.693 -1.247 1.00 0.00 N ATOM 664 CA CYS A 42 -8.125 4.637 -0.252 1.00 0.00 C ATOM 665 C CYS A 42 -9.108 3.535 -0.653 1.00 0.00 C ATOM 666 O CYS A 42 -10.321 3.736 -0.612 1.00 0.00 O ATOM 667 CB CYS A 42 -8.404 5.168 1.155 1.00 0.00 C ATOM 668 SG CYS A 42 -7.656 4.187 2.507 1.00 0.00 S ATOM 0 H CYS A 42 -8.708 6.523 -0.954 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.116 4.227 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.036 6.192 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -9.483 5.206 1.307 1.00 0.00 H new ATOM 673 N PRO A 43 -8.547 2.396 -1.032 1.00 0.00 N ATOM 674 CA PRO A 43 -9.385 1.228 -1.453 1.00 0.00 C ATOM 675 C PRO A 43 -10.345 0.537 -0.424 1.00 0.00 C ATOM 676 O PRO A 43 -10.094 0.564 0.779 1.00 0.00 O ATOM 677 CB PRO A 43 -8.329 0.253 -2.023 1.00 0.00 C ATOM 678 CG PRO A 43 -7.063 1.086 -2.236 1.00 0.00 C ATOM 679 CD PRO A 43 -7.095 2.116 -1.109 1.00 0.00 C ATOM 0 HA PRO A 43 -10.150 1.582 -2.144 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.144 -0.570 -1.333 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.669 -0.188 -2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.167 0.468 -2.185 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.063 1.567 -3.214 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.700 1.718 -0.174 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.514 3.007 -1.347 1.00 0.00 H new ATOM 687 N LYS A 44 -11.407 -0.051 -0.957 1.00 0.00 N ATOM 688 CA LYS A 44 -12.384 -0.729 -0.123 1.00 0.00 C ATOM 689 C LYS A 44 -11.805 -2.065 0.349 1.00 0.00 C ATOM 690 O LYS A 44 -11.140 -2.762 -0.416 1.00 0.00 O ATOM 691 CB LYS A 44 -13.717 -0.864 -0.861 1.00 0.00 C ATOM 692 CG LYS A 44 -14.332 0.510 -1.138 1.00 0.00 C ATOM 693 CD LYS A 44 -15.631 0.699 -0.355 1.00 0.00 C ATOM 694 CE LYS A 44 -16.459 1.847 -0.934 1.00 0.00 C ATOM 695 NZ LYS A 44 -17.785 1.358 -1.377 1.00 0.00 N ATOM 0 H LYS A 44 -11.612 -0.071 -1.956 1.00 0.00 H new ATOM 0 HA LYS A 44 -12.598 -0.140 0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.564 -1.394 -1.801 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.407 -1.462 -0.266 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -13.622 1.291 -0.865 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -14.528 0.616 -2.205 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -16.213 -0.223 -0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -15.403 0.902 0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -16.585 2.627 -0.183 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -15.931 2.296 -1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -18.334 2.150 -1.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -17.660 0.630 -2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -18.293 0.951 -0.566 1.00 0.00 H new ATOM 709 N ASN A 45 -12.079 -2.381 1.605 1.00 0.00 N ATOM 710 CA ASN A 45 -11.593 -3.621 2.189 1.00 0.00 C ATOM 711 C ASN A 45 -12.578 -4.748 1.871 1.00 0.00 C ATOM 712 O ASN A 45 -13.770 -4.505 1.694 1.00 0.00 O ATOM 713 CB ASN A 45 -11.479 -3.507 3.710 1.00 0.00 C ATOM 714 CG ASN A 45 -10.285 -2.637 4.107 1.00 0.00 C ATOM 715 OD1 ASN A 45 -9.380 -2.387 3.328 1.00 0.00 O ATOM 716 ND2 ASN A 45 -10.333 -2.191 5.359 1.00 0.00 N ATOM 0 H ASN A 45 -12.632 -1.800 2.236 1.00 0.00 H new ATOM 0 HA ASN A 45 -10.609 -3.829 1.769 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -12.396 -3.079 4.116 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.370 -4.500 4.146 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.583 -1.602 5.720 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.120 -2.438 5.959 1.00 0.00 H new ATOM 723 N SER A 46 -12.042 -5.958 1.809 1.00 0.00 N ATOM 724 CA SER A 46 -12.857 -7.124 1.515 1.00 0.00 C ATOM 725 C SER A 46 -12.698 -8.166 2.623 1.00 0.00 C ATOM 726 O SER A 46 -11.817 -8.045 3.474 1.00 0.00 O ATOM 727 CB SER A 46 -12.487 -7.730 0.160 1.00 0.00 C ATOM 728 OG SER A 46 -11.126 -8.148 0.117 1.00 0.00 O ATOM 0 H SER A 46 -11.052 -6.156 1.958 1.00 0.00 H new ATOM 0 HA SER A 46 -13.899 -6.808 1.468 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.135 -8.582 -0.045 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.666 -6.997 -0.626 1.00 0.00 H new ATOM 0 HG SER A 46 -10.929 -8.531 -0.763 1.00 0.00 H new ATOM 734 N LEU A 47 -13.564 -9.168 2.579 1.00 0.00 N ATOM 735 CA LEU A 47 -13.531 -10.231 3.569 1.00 0.00 C ATOM 736 C LEU A 47 -12.430 -11.229 3.202 1.00 0.00 C ATOM 737 O LEU A 47 -12.259 -12.244 3.875 1.00 0.00 O ATOM 738 CB LEU A 47 -14.913 -10.869 3.718 1.00 0.00 C ATOM 739 CG LEU A 47 -15.987 -9.997 4.373 1.00 0.00 C ATOM 740 CD1 LEU A 47 -17.387 -10.543 4.085 1.00 0.00 C ATOM 741 CD2 LEU A 47 -15.729 -9.844 5.873 1.00 0.00 C ATOM 0 H LEU A 47 -14.293 -9.266 1.873 1.00 0.00 H new ATOM 0 HA LEU A 47 -13.284 -9.828 4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -15.265 -11.162 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -14.808 -11.783 4.303 1.00 0.00 H new ATOM 0 HG LEU A 47 -15.933 -9.001 3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -18.131 -9.905 4.562 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -17.557 -10.558 3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -17.471 -11.556 4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -16.506 -9.220 6.314 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -15.740 -10.826 6.346 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -14.757 -9.377 6.029 1.00 0.00 H new ATOM 753 N LEU A 48 -11.712 -10.904 2.137 1.00 0.00 N ATOM 754 CA LEU A 48 -10.633 -11.759 1.674 1.00 0.00 C ATOM 755 C LEU A 48 -9.291 -11.144 2.079 1.00 0.00 C ATOM 756 O LEU A 48 -8.449 -11.818 2.671 1.00 0.00 O ATOM 757 CB LEU A 48 -10.762 -12.018 0.171 1.00 0.00 C ATOM 758 CG LEU A 48 -12.107 -12.573 -0.300 1.00 0.00 C ATOM 759 CD1 LEU A 48 -12.507 -11.969 -1.649 1.00 0.00 C ATOM 760 CD2 LEU A 48 -12.085 -14.102 -0.341 1.00 0.00 C ATOM 0 H LEU A 48 -11.856 -10.061 1.582 1.00 0.00 H new ATOM 0 HA LEU A 48 -10.692 -12.738 2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.572 -11.083 -0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -9.979 -12.716 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.869 -12.281 0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.467 -12.380 -1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.590 -10.886 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.749 -12.210 -2.395 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.053 -14.471 -0.679 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.309 -14.436 -1.029 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -11.877 -14.490 0.656 1.00 0.00 H new ATOM 772 N VAL A 49 -9.134 -9.872 1.744 1.00 0.00 N ATOM 773 CA VAL A 49 -7.909 -9.160 2.065 1.00 0.00 C ATOM 774 C VAL A 49 -8.260 -7.826 2.728 1.00 0.00 C ATOM 775 O VAL A 49 -9.405 -7.382 2.672 1.00 0.00 O ATOM 776 CB VAL A 49 -7.054 -8.995 0.807 1.00 0.00 C ATOM 777 CG1 VAL A 49 -6.999 -10.299 0.008 1.00 0.00 C ATOM 778 CG2 VAL A 49 -7.567 -7.842 -0.057 1.00 0.00 C ATOM 0 H VAL A 49 -9.835 -9.316 1.254 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.311 -9.730 2.776 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.039 -8.751 1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.385 -10.155 -0.881 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.565 -11.086 0.625 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -8.007 -10.586 -0.290 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.942 -7.746 -0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -8.595 -8.042 -0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -7.530 -6.915 0.515 1.00 0.00 H new ATOM 788 N LYS A 50 -7.252 -7.224 3.342 1.00 0.00 N ATOM 789 CA LYS A 50 -7.439 -5.951 4.016 1.00 0.00 C ATOM 790 C LYS A 50 -6.443 -4.932 3.458 1.00 0.00 C ATOM 791 O LYS A 50 -5.287 -5.265 3.202 1.00 0.00 O ATOM 792 CB LYS A 50 -7.351 -6.128 5.533 1.00 0.00 C ATOM 793 CG LYS A 50 -7.676 -4.821 6.259 1.00 0.00 C ATOM 794 CD LYS A 50 -8.586 -5.072 7.461 1.00 0.00 C ATOM 795 CE LYS A 50 -7.784 -5.578 8.662 1.00 0.00 C ATOM 796 NZ LYS A 50 -8.690 -5.969 9.764 1.00 0.00 N ATOM 0 H LYS A 50 -6.303 -7.595 3.387 1.00 0.00 H new ATOM 0 HA LYS A 50 -8.438 -5.562 3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.043 -6.907 5.852 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.349 -6.460 5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.753 -4.346 6.591 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.161 -4.129 5.570 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.104 -4.151 7.728 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.350 -5.802 7.196 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.174 -6.431 8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.101 -4.801 9.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.129 -6.310 10.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.254 -5.146 10.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -9.325 -6.726 9.439 1.00 0.00 H new ATOM 810 N TYR A 51 -6.928 -3.711 3.285 1.00 0.00 N ATOM 811 CA TYR A 51 -6.094 -2.642 2.762 1.00 0.00 C ATOM 812 C TYR A 51 -5.874 -1.554 3.814 1.00 0.00 C ATOM 813 O TYR A 51 -6.783 -1.226 4.574 1.00 0.00 O ATOM 814 CB TYR A 51 -6.866 -2.046 1.583 1.00 0.00 C ATOM 815 CG TYR A 51 -7.291 -3.075 0.533 1.00 0.00 C ATOM 816 CD1 TYR A 51 -8.223 -4.040 0.852 1.00 0.00 C ATOM 817 CD2 TYR A 51 -6.743 -3.035 -0.733 1.00 0.00 C ATOM 818 CE1 TYR A 51 -8.624 -5.009 -0.136 1.00 0.00 C ATOM 819 CE2 TYR A 51 -7.143 -4.003 -1.721 1.00 0.00 C ATOM 820 CZ TYR A 51 -8.064 -4.943 -1.374 1.00 0.00 C ATOM 821 OH TYR A 51 -8.441 -5.857 -2.306 1.00 0.00 O ATOM 0 H TYR A 51 -7.888 -3.438 3.498 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.115 -3.025 2.472 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.754 -1.541 1.962 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -6.248 -1.287 1.104 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.652 -4.069 1.843 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.014 -2.278 -0.983 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -9.352 -5.770 0.101 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.722 -3.984 -2.715 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.961 -5.688 -3.143 1.00 0.00 H new ATOM 831 N VAL A 52 -4.660 -1.023 3.825 1.00 0.00 N ATOM 832 CA VAL A 52 -4.307 0.021 4.772 1.00 0.00 C ATOM 833 C VAL A 52 -3.561 1.137 4.038 1.00 0.00 C ATOM 834 O VAL A 52 -2.520 0.897 3.429 1.00 0.00 O ATOM 835 CB VAL A 52 -3.506 -0.573 5.932 1.00 0.00 C ATOM 836 CG1 VAL A 52 -2.594 0.480 6.564 1.00 0.00 C ATOM 837 CG2 VAL A 52 -4.434 -1.193 6.979 1.00 0.00 C ATOM 0 H VAL A 52 -3.908 -1.297 3.193 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.204 0.461 5.208 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.875 -1.367 5.531 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.036 0.032 7.386 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.897 0.855 5.814 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.198 1.304 6.943 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.839 -1.608 7.793 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.102 -0.427 7.372 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -5.023 -1.987 6.519 1.00 0.00 H new ATOM 847 N CYS A 53 -4.122 2.335 4.122 1.00 0.00 N ATOM 848 CA CYS A 53 -3.522 3.488 3.474 1.00 0.00 C ATOM 849 C CYS A 53 -2.639 4.208 4.495 1.00 0.00 C ATOM 850 O CYS A 53 -2.746 3.963 5.696 1.00 0.00 O ATOM 851 CB CYS A 53 -4.582 4.419 2.881 1.00 0.00 C ATOM 852 SG CYS A 53 -5.865 3.581 1.880 1.00 0.00 S ATOM 0 H CYS A 53 -4.985 2.531 4.629 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.911 3.158 2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.069 4.957 3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.085 5.164 2.259 1.00 0.00 H new ATOM 857 N CYS A 54 -1.786 5.081 3.980 1.00 0.00 N ATOM 858 CA CYS A 54 -0.884 5.837 4.833 1.00 0.00 C ATOM 859 C CYS A 54 -0.331 7.012 4.023 1.00 0.00 C ATOM 860 O CYS A 54 0.029 6.854 2.859 1.00 0.00 O ATOM 861 CB CYS A 54 0.234 4.957 5.397 1.00 0.00 C ATOM 862 SG CYS A 54 0.995 3.814 4.187 1.00 0.00 S ATOM 0 H CYS A 54 -1.700 5.282 2.984 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.429 6.216 5.698 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.012 5.601 5.807 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -0.166 4.373 6.226 1.00 0.00 H new ATOM 867 N ASN A 55 -0.282 8.166 4.674 1.00 0.00 N ATOM 868 CA ASN A 55 0.220 9.367 4.031 1.00 0.00 C ATOM 869 C ASN A 55 1.658 9.624 4.488 1.00 0.00 C ATOM 870 O ASN A 55 2.255 10.638 4.134 1.00 0.00 O ATOM 871 CB ASN A 55 -0.620 10.588 4.409 1.00 0.00 C ATOM 872 CG ASN A 55 -0.971 10.572 5.898 1.00 0.00 C ATOM 873 OD1 ASN A 55 0.072 10.762 6.701 1.00 0.00 O flip ATOM 874 ND2 ASN A 55 -2.113 10.398 6.291 1.00 0.00 N flip ATOM 0 H ASN A 55 -0.582 8.293 5.640 1.00 0.00 H new ATOM 0 HA ASN A 55 0.171 9.215 2.953 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.071 11.499 4.171 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.535 10.602 3.816 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.868 10.258 5.619 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.313 10.392 7.291 1.00 0.00 H new ATOM 881 N THR A 56 2.173 8.684 5.269 1.00 0.00 N ATOM 882 CA THR A 56 3.529 8.795 5.779 1.00 0.00 C ATOM 883 C THR A 56 4.506 8.063 4.858 1.00 0.00 C ATOM 884 O THR A 56 4.091 7.309 3.979 1.00 0.00 O ATOM 885 CB THR A 56 3.538 8.270 7.215 1.00 0.00 C ATOM 886 OG1 THR A 56 3.005 6.952 7.107 1.00 0.00 O ATOM 887 CG2 THR A 56 2.539 9.002 8.114 1.00 0.00 C ATOM 0 H THR A 56 1.675 7.843 5.560 1.00 0.00 H new ATOM 0 HA THR A 56 3.862 9.833 5.795 1.00 0.00 H new ATOM 0 HB THR A 56 4.541 8.370 7.630 1.00 0.00 H new ATOM 0 HG1 THR A 56 2.977 6.537 7.994 1.00 0.00 H new ATOM 0 HG21 THR A 56 2.587 8.590 9.122 1.00 0.00 H new ATOM 0 HG22 THR A 56 2.786 10.063 8.144 1.00 0.00 H new ATOM 0 HG23 THR A 56 1.532 8.875 7.717 1.00 0.00 H new ATOM 895 N ASP A 57 5.787 8.310 5.091 1.00 0.00 N ATOM 896 CA ASP A 57 6.827 7.683 4.293 1.00 0.00 C ATOM 897 C ASP A 57 7.204 6.339 4.918 1.00 0.00 C ATOM 898 O ASP A 57 6.880 6.077 6.075 1.00 0.00 O ATOM 899 CB ASP A 57 8.085 8.553 4.246 1.00 0.00 C ATOM 900 CG ASP A 57 7.837 10.056 4.383 1.00 0.00 C ATOM 901 OD1 ASP A 57 7.331 10.639 3.400 1.00 0.00 O ATOM 902 OD2 ASP A 57 8.159 10.589 5.466 1.00 0.00 O ATOM 0 H ASP A 57 6.128 8.936 5.821 1.00 0.00 H new ATOM 0 HA ASP A 57 6.442 7.551 3.282 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.757 8.237 5.044 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.600 8.369 3.303 1.00 0.00 H new ATOM 907 N ARG A 58 7.883 5.522 4.126 1.00 0.00 N ATOM 908 CA ARG A 58 8.307 4.212 4.588 1.00 0.00 C ATOM 909 C ARG A 58 7.228 3.586 5.473 1.00 0.00 C ATOM 910 O ARG A 58 7.538 2.924 6.462 1.00 0.00 O ATOM 911 CB ARG A 58 9.615 4.304 5.378 1.00 0.00 C ATOM 912 CG ARG A 58 10.785 4.666 4.461 1.00 0.00 C ATOM 913 CD ARG A 58 11.817 5.518 5.202 1.00 0.00 C ATOM 914 NE ARG A 58 12.952 4.673 5.637 1.00 0.00 N ATOM 915 CZ ARG A 58 14.157 5.151 5.977 1.00 0.00 C ATOM 916 NH1 ARG A 58 14.391 6.469 5.935 1.00 0.00 N ATOM 917 NH2 ARG A 58 15.127 4.310 6.361 1.00 0.00 N ATOM 0 H ARG A 58 8.150 5.743 3.167 1.00 0.00 H new ATOM 0 HA ARG A 58 8.469 3.587 3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 58 9.518 5.054 6.163 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.815 3.352 5.870 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.257 3.756 4.091 1.00 0.00 H new ATOM 0 HG3 ARG A 58 10.416 5.210 3.591 1.00 0.00 H new ATOM 0 HD2 ARG A 58 12.175 6.317 4.552 1.00 0.00 H new ATOM 0 HD3 ARG A 58 11.355 5.994 6.067 1.00 0.00 H new ATOM 0 HE ARG A 58 12.808 3.664 5.681 1.00 0.00 H new ATOM 0 HH11 ARG A 58 13.652 7.109 5.644 1.00 0.00 H new ATOM 0 HH12 ARG A 58 15.308 6.833 6.194 1.00 0.00 H new ATOM 0 HH21 ARG A 58 14.948 3.306 6.394 1.00 0.00 H new ATOM 0 HH22 ARG A 58 16.044 4.673 6.620 1.00 0.00 H new ATOM 931 N CYS A 59 5.982 3.818 5.085 1.00 0.00 N ATOM 932 CA CYS A 59 4.854 3.285 5.831 1.00 0.00 C ATOM 933 C CYS A 59 4.590 1.858 5.347 1.00 0.00 C ATOM 934 O CYS A 59 4.462 0.939 6.153 1.00 0.00 O ATOM 935 CB CYS A 59 3.616 4.174 5.695 1.00 0.00 C ATOM 936 SG CYS A 59 2.924 4.272 4.005 1.00 0.00 S ATOM 0 H CYS A 59 5.729 4.368 4.264 1.00 0.00 H new ATOM 0 HA CYS A 59 5.092 3.268 6.895 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.843 3.802 6.368 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.870 5.180 6.027 1.00 0.00 H new ATOM 941 N ASN A 60 4.514 1.719 4.032 1.00 0.00 N ATOM 942 CA ASN A 60 4.266 0.419 3.430 1.00 0.00 C ATOM 943 C ASN A 60 5.566 -0.111 2.819 1.00 0.00 C ATOM 944 O ASN A 60 6.195 0.566 2.008 1.00 0.00 O ATOM 945 CB ASN A 60 3.225 0.518 2.314 1.00 0.00 C ATOM 946 CG ASN A 60 3.754 1.349 1.142 1.00 0.00 C ATOM 947 OD1 ASN A 60 3.589 2.556 1.080 1.00 0.00 O ATOM 948 ND2 ASN A 60 4.396 0.637 0.221 1.00 0.00 N ATOM 0 H ASN A 60 4.620 2.484 3.366 1.00 0.00 H new ATOM 0 HA ASN A 60 3.897 -0.248 4.209 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.963 -0.481 1.967 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.312 0.970 2.702 1.00 0.00 H new ATOM 0 HD21 ASN A 60 4.786 1.099 -0.600 1.00 0.00 H new ATOM 0 HD22 ASN A 60 4.498 -0.371 0.336 1.00 0.00 H new