USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 135 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 68 HIS : +bothHN:sc= -14.6! C(o=-28!,f=-41!) USER MOD Set 1.2: A 71 GLN :FLIP amide:sc= -13.5! C(o=-30!,f=-28!) USER MOD Set 2.1: A 5 THR OG1 : rot 7:sc= -1.62! USER MOD Set 2.2: A 64 LYS NZ :NH3+ 143:sc= -16.2! (180deg=-13.9!) USER MOD Set 2.3: A 66 ASN :FLIP amide:sc= -15.2! C(o=-51!,f=-33!) USER MOD Single : A 4 HIS : no HE2:sc= -7.51! C(o=-7.5!,f=-8.7!) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.297 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00737 USER MOD Single : A 15 THR OG1 : rot -88:sc= 0.973 USER MOD Single : A 24 TYR OH : rot 120:sc= -2.87! USER MOD Single : A 26 LYS NZ :NH3+ -122:sc= -2.12 (180deg=-5.43!) USER MOD Single : A 27 MET CE :methyl -157:sc= -0.424 (180deg=-1.91!) USER MOD Single : A 34 SER OG : rot 26:sc= 0.324 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -129:sc= -14! (180deg=-20.1!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -26:sc= 0.0012 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 128:sc= -1.16 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.917 USER MOD Single : A 61 SER OG : rot -67:sc= -0.452 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 137:sc= -9.78! (180deg=-11.7!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 4.614 11.291 -4.220 1.00 0.00 N ATOM 13 CA VAL A 2 5.070 9.937 -4.064 1.00 0.00 C ATOM 14 C VAL A 2 4.167 9.011 -4.887 1.00 0.00 C ATOM 15 O VAL A 2 4.613 8.553 -5.916 1.00 0.00 O ATOM 16 CB VAL A 2 5.379 9.478 -2.633 1.00 0.00 C ATOM 17 CG1 VAL A 2 6.361 10.140 -1.692 1.00 0.00 C ATOM 18 CG2 VAL A 2 4.098 9.313 -1.945 1.00 0.00 C ATOM 0 HA VAL A 2 6.078 9.881 -4.475 1.00 0.00 H new ATOM 0 HB VAL A 2 5.982 8.598 -2.858 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.376 9.602 -0.744 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.357 10.123 -2.135 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.058 11.173 -1.518 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.275 8.986 -0.920 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.565 10.264 -1.936 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.499 8.566 -2.466 1.00 0.00 H new ATOM 20 N CYS A 3 3.069 8.590 -4.295 1.00 0.00 N ATOM 21 CA CYS A 3 2.134 7.585 -4.738 1.00 0.00 C ATOM 22 C CYS A 3 0.813 8.287 -4.686 1.00 0.00 C ATOM 23 O CYS A 3 0.606 9.139 -3.859 1.00 0.00 O ATOM 24 CB CYS A 3 2.093 6.318 -3.888 1.00 0.00 C ATOM 25 SG CYS A 3 1.290 6.448 -2.240 1.00 0.00 S ATOM 0 H CYS A 3 2.783 8.986 -3.400 1.00 0.00 H new ATOM 0 HA CYS A 3 2.420 7.217 -5.723 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.577 5.545 -4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.117 5.975 -3.740 1.00 0.00 H new ATOM 27 N HIS A 4 -0.091 7.799 -5.473 1.00 0.00 N ATOM 28 CA HIS A 4 -1.438 8.340 -5.578 1.00 0.00 C ATOM 29 C HIS A 4 -2.478 7.234 -5.398 1.00 0.00 C ATOM 30 O HIS A 4 -3.289 6.993 -6.290 1.00 0.00 O ATOM 31 CB HIS A 4 -1.621 9.092 -6.906 1.00 0.00 C ATOM 32 CG HIS A 4 -0.965 10.475 -6.959 1.00 0.00 C ATOM 33 ND1 HIS A 4 0.227 10.744 -7.436 1.00 0.00 N ATOM 34 CD2 HIS A 4 -1.451 11.663 -6.642 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.448 12.054 -7.372 1.00 0.00 C ATOM 36 NE2 HIS A 4 -0.610 12.648 -6.851 1.00 0.00 N ATOM 0 H HIS A 4 0.075 6.996 -6.080 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.588 9.062 -4.775 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.213 8.481 -7.712 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.688 9.204 -7.099 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.884 10.054 -7.800 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.446 11.809 -6.248 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.350 12.553 -7.695 1.00 0.00 H new ATOM 39 N THR A 5 -2.342 6.434 -4.334 1.00 0.00 N ATOM 40 CA THR A 5 -3.448 5.501 -3.977 1.00 0.00 C ATOM 41 C THR A 5 -3.552 5.279 -2.526 1.00 0.00 C ATOM 42 O THR A 5 -3.836 6.311 -2.010 1.00 0.00 O ATOM 43 CB THR A 5 -3.651 4.097 -4.614 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.890 3.935 -5.937 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.209 2.790 -4.084 1.00 0.00 C ATOM 0 H THR A 5 -1.525 6.402 -3.724 1.00 0.00 H new ATOM 0 HA THR A 5 -4.216 6.108 -4.455 1.00 0.00 H new ATOM 0 HB THR A 5 -2.700 4.277 -4.113 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.794 4.796 -6.395 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.173 2.034 -4.869 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.614 2.458 -3.233 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.242 2.937 -3.769 1.00 0.00 H new ATOM 48 N THR A 6 -3.466 4.067 -1.920 1.00 0.00 N ATOM 49 CA THR A 6 -3.875 3.735 -0.590 1.00 0.00 C ATOM 50 C THR A 6 -2.780 4.496 0.143 1.00 0.00 C ATOM 51 O THR A 6 -2.384 5.565 -0.305 1.00 0.00 O ATOM 52 CB THR A 6 -3.862 2.204 -0.339 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.415 1.306 -1.300 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.161 1.770 1.089 1.00 0.00 C ATOM 0 H THR A 6 -3.077 3.260 -2.409 1.00 0.00 H new ATOM 0 HA THR A 6 -4.895 3.991 -0.302 1.00 0.00 H new ATOM 0 HB THR A 6 -2.796 2.074 -0.524 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.320 0.385 -0.980 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.126 0.682 1.154 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.418 2.197 1.762 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.153 2.119 1.375 1.00 0.00 H new ATOM 57 N ALA A 7 -2.501 4.102 1.345 1.00 0.00 N ATOM 58 CA ALA A 7 -1.594 4.820 2.244 1.00 0.00 C ATOM 59 C ALA A 7 -2.380 5.205 3.438 1.00 0.00 C ATOM 60 O ALA A 7 -2.472 6.398 3.628 1.00 0.00 O ATOM 61 CB ALA A 7 -0.770 6.021 1.665 1.00 0.00 C ATOM 0 H ALA A 7 -2.896 3.256 1.757 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.786 4.126 2.473 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.147 6.448 2.451 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.136 5.669 0.851 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.453 6.783 1.289 1.00 0.00 H new ATOM 63 N THR A 8 -2.747 4.261 4.299 1.00 0.00 N ATOM 64 CA THR A 8 -3.570 4.609 5.481 1.00 0.00 C ATOM 65 C THR A 8 -5.000 4.744 4.998 1.00 0.00 C ATOM 66 O THR A 8 -5.519 5.865 4.983 1.00 0.00 O ATOM 67 CB THR A 8 -3.145 5.960 6.121 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.831 5.827 6.620 1.00 0.00 O ATOM 69 CG2 THR A 8 -4.031 6.581 7.204 1.00 0.00 C ATOM 0 H THR A 8 -2.503 3.274 4.217 1.00 0.00 H new ATOM 0 HA THR A 8 -3.447 3.833 6.237 1.00 0.00 H new ATOM 0 HB THR A 8 -3.245 6.667 5.298 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.548 6.673 7.026 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.590 7.519 7.542 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.023 6.773 6.796 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.112 5.894 8.046 1.00 0.00 H new ATOM 72 N SER A 9 -5.559 3.618 4.534 1.00 0.00 N ATOM 73 CA SER A 9 -6.970 3.523 4.122 1.00 0.00 C ATOM 74 C SER A 9 -7.125 3.684 2.591 1.00 0.00 C ATOM 75 O SER A 9 -6.200 3.335 1.867 1.00 0.00 O ATOM 76 CB SER A 9 -7.769 4.550 4.943 1.00 0.00 C ATOM 77 OG SER A 9 -7.951 4.381 6.310 1.00 0.00 O ATOM 0 H SER A 9 -5.045 2.743 4.433 1.00 0.00 H new ATOM 0 HA SER A 9 -7.371 2.531 4.331 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.288 5.518 4.801 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.760 4.618 4.494 1.00 0.00 H new ATOM 0 HG SER A 9 -8.479 5.127 6.664 1.00 0.00 H new ATOM 80 N PRO A 10 -8.275 4.156 2.067 1.00 0.00 N ATOM 81 CA PRO A 10 -8.470 4.336 0.630 1.00 0.00 C ATOM 82 C PRO A 10 -7.632 5.487 0.080 1.00 0.00 C ATOM 83 O PRO A 10 -7.369 5.542 -1.120 1.00 0.00 O ATOM 84 CB PRO A 10 -9.979 4.594 0.524 1.00 0.00 C ATOM 85 CG PRO A 10 -10.385 5.346 1.782 1.00 0.00 C ATOM 86 CD PRO A 10 -9.575 4.494 2.704 1.00 0.00 C ATOM 0 HA PRO A 10 -8.148 3.480 0.037 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.210 5.178 -0.367 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.527 3.655 0.441 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.089 6.395 1.781 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.456 5.317 1.984 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.404 5.020 3.643 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.121 3.582 2.944 1.00 0.00 H new ATOM 87 N ILE A 11 -7.295 6.433 0.958 1.00 0.00 N ATOM 88 CA ILE A 11 -6.536 7.631 0.553 1.00 0.00 C ATOM 89 C ILE A 11 -7.289 8.318 -0.569 1.00 0.00 C ATOM 90 O ILE A 11 -8.511 8.255 -0.625 1.00 0.00 O ATOM 91 CB ILE A 11 -5.086 7.241 0.198 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.489 6.672 1.459 1.00 0.00 C ATOM 93 CG2 ILE A 11 -4.106 8.344 -0.262 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.572 7.707 2.590 1.00 0.00 C ATOM 0 H ILE A 11 -7.531 6.399 1.950 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.452 8.349 1.369 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.187 6.581 -0.664 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.020 5.764 1.745 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.450 6.392 1.286 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.132 7.901 -0.471 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.490 8.819 -1.165 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.003 9.091 0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.139 7.289 3.498 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.021 8.603 2.304 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.615 7.965 2.771 1.00 0.00 H new ATOM 96 N SER A 12 -6.540 8.976 -1.421 1.00 0.00 N ATOM 97 CA SER A 12 -7.064 9.682 -2.574 1.00 0.00 C ATOM 98 C SER A 12 -5.923 10.320 -3.328 1.00 0.00 C ATOM 99 O SER A 12 -6.113 11.461 -3.752 1.00 0.00 O ATOM 100 CB SER A 12 -7.990 10.794 -2.065 1.00 0.00 C ATOM 101 OG SER A 12 -7.233 11.731 -1.283 1.00 0.00 O ATOM 0 H SER A 12 -5.526 9.039 -1.333 1.00 0.00 H new ATOM 0 HA SER A 12 -7.599 8.993 -3.228 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.460 11.303 -2.906 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.792 10.366 -1.463 1.00 0.00 H new ATOM 0 HG SER A 12 -7.826 12.442 -0.960 1.00 0.00 H new ATOM 104 N ALA A 13 -4.772 9.636 -3.376 1.00 0.00 N ATOM 105 CA ALA A 13 -3.612 10.127 -4.109 1.00 0.00 C ATOM 106 C ALA A 13 -2.622 10.710 -3.142 1.00 0.00 C ATOM 107 O ALA A 13 -1.476 10.443 -3.422 1.00 0.00 O ATOM 108 CB ALA A 13 -3.935 11.164 -5.182 1.00 0.00 C ATOM 0 H ALA A 13 -4.626 8.739 -2.912 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.201 9.264 -4.633 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.015 11.474 -5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.613 10.729 -5.916 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.408 12.030 -4.720 1.00 0.00 H new ATOM 110 N VAL A 14 -3.102 11.313 -2.042 1.00 0.00 N ATOM 111 CA VAL A 14 -2.305 11.881 -0.938 1.00 0.00 C ATOM 112 C VAL A 14 -0.875 11.985 -1.352 1.00 0.00 C ATOM 113 O VAL A 14 -0.600 13.096 -1.765 1.00 0.00 O ATOM 114 CB VAL A 14 -2.409 11.118 0.383 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.350 11.517 1.426 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.771 11.440 0.982 1.00 0.00 C ATOM 0 H VAL A 14 -4.104 11.424 -1.889 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.728 12.866 -0.742 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.258 10.062 0.157 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.493 10.930 2.333 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.354 11.327 1.025 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.451 12.577 1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.886 10.913 1.929 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.849 12.514 1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.555 11.124 0.294 1.00 0.00 H new ATOM 118 N THR A 15 -0.167 10.849 -1.244 1.00 0.00 N ATOM 119 CA THR A 15 1.204 10.678 -1.702 1.00 0.00 C ATOM 120 C THR A 15 2.040 10.695 -0.444 1.00 0.00 C ATOM 121 O THR A 15 3.113 11.290 -0.391 1.00 0.00 O ATOM 122 CB THR A 15 1.716 11.771 -2.651 1.00 0.00 C ATOM 123 OG1 THR A 15 1.878 12.974 -1.887 1.00 0.00 O ATOM 124 CG2 THR A 15 0.900 11.969 -3.939 1.00 0.00 C ATOM 0 H THR A 15 -0.553 10.004 -0.822 1.00 0.00 H new ATOM 0 HA THR A 15 1.264 9.757 -2.282 1.00 0.00 H new ATOM 0 HB THR A 15 2.676 11.444 -3.051 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.033 13.471 -1.876 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.348 12.764 -4.535 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.896 11.043 -4.513 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.124 12.241 -3.683 1.00 0.00 H new ATOM 127 N CYS A 16 1.513 10.079 0.600 1.00 0.00 N ATOM 128 CA CYS A 16 2.251 9.950 1.840 1.00 0.00 C ATOM 129 C CYS A 16 2.934 11.299 2.186 1.00 0.00 C ATOM 130 O CYS A 16 2.362 12.357 1.902 1.00 0.00 O ATOM 131 CB CYS A 16 3.148 8.810 1.394 1.00 0.00 C ATOM 132 SG CYS A 16 4.856 9.281 0.870 1.00 0.00 S ATOM 0 H CYS A 16 0.582 9.663 0.612 1.00 0.00 H new ATOM 0 HA CYS A 16 1.726 9.741 2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.225 8.093 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.663 8.296 0.564 1.00 0.00 H new ATOM 174 N LEU A 22 7.012 8.089 -4.947 1.00 0.00 N ATOM 175 CA LEU A 22 7.273 6.916 -4.076 1.00 0.00 C ATOM 176 C LEU A 22 6.070 6.546 -3.254 1.00 0.00 C ATOM 177 O LEU A 22 5.010 7.005 -3.554 1.00 0.00 O ATOM 178 CB LEU A 22 8.431 7.141 -3.108 1.00 0.00 C ATOM 179 CG LEU A 22 9.280 5.913 -2.939 1.00 0.00 C ATOM 180 CD1 LEU A 22 10.762 6.252 -2.848 1.00 0.00 C ATOM 181 CD2 LEU A 22 8.917 5.359 -1.600 1.00 0.00 C ATOM 0 HA LEU A 22 7.526 6.112 -4.767 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.051 7.961 -3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.037 7.444 -2.138 1.00 0.00 H new ATOM 0 HG LEU A 22 9.115 5.243 -3.783 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.338 5.335 -2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.076 6.759 -3.760 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.934 6.905 -1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.500 4.458 -1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.131 6.100 -0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.855 5.114 -1.583 1.00 0.00 H new ATOM 183 N CYS A 23 6.219 5.679 -2.286 1.00 0.00 N ATOM 184 CA CYS A 23 5.212 5.251 -1.319 1.00 0.00 C ATOM 185 C CYS A 23 5.480 3.799 -1.013 1.00 0.00 C ATOM 186 O CYS A 23 5.129 2.917 -1.794 1.00 0.00 O ATOM 187 CB CYS A 23 3.845 5.228 -1.940 1.00 0.00 C ATOM 188 SG CYS A 23 2.437 5.480 -0.852 1.00 0.00 S ATOM 0 H CYS A 23 7.112 5.212 -2.132 1.00 0.00 H new ATOM 0 HA CYS A 23 5.254 5.924 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.814 5.995 -2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.718 4.267 -2.438 1.00 0.00 H new ATOM 190 N TYR A 24 6.092 3.596 0.141 1.00 0.00 N ATOM 191 CA TYR A 24 6.390 2.229 0.607 1.00 0.00 C ATOM 192 C TYR A 24 5.202 1.224 0.461 1.00 0.00 C ATOM 193 O TYR A 24 4.278 1.000 1.214 1.00 0.00 O ATOM 194 CB TYR A 24 6.975 2.326 2.029 1.00 0.00 C ATOM 195 CG TYR A 24 6.044 1.985 3.200 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.681 2.226 3.132 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.507 1.189 4.222 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.757 1.461 3.825 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.594 0.608 5.089 1.00 0.00 C ATOM 200 CZ TYR A 24 4.229 0.680 4.845 1.00 0.00 C ATOM 201 OH TYR A 24 3.332 0.196 5.726 1.00 0.00 O ATOM 0 H TYR A 24 6.393 4.339 0.772 1.00 0.00 H new ATOM 0 HA TYR A 24 7.137 1.784 -0.051 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.840 1.665 2.083 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.341 3.343 2.174 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.326 3.040 2.517 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.566 1.019 4.347 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.708 1.480 3.571 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.950 0.091 5.968 1.00 0.00 H new ATOM 0 HH TYR A 24 3.359 -0.784 5.715 1.00 0.00 H new ATOM 208 N ARG A 25 5.070 0.504 -0.598 1.00 0.00 N ATOM 209 CA ARG A 25 3.904 -0.396 -0.642 1.00 0.00 C ATOM 210 C ARG A 25 4.130 -1.635 0.220 1.00 0.00 C ATOM 211 O ARG A 25 5.192 -2.231 0.137 1.00 0.00 O ATOM 212 CB ARG A 25 3.363 -0.477 -2.027 1.00 0.00 C ATOM 213 CG ARG A 25 2.284 -1.541 -2.086 1.00 0.00 C ATOM 214 CD ARG A 25 1.993 -1.792 -3.553 1.00 0.00 C ATOM 215 NE ARG A 25 2.729 -2.975 -4.009 1.00 0.00 N ATOM 216 CZ ARG A 25 2.356 -4.228 -3.777 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.265 -4.500 -3.070 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.086 -5.221 -4.259 1.00 0.00 N ATOM 0 H ARG A 25 5.690 0.494 -1.408 1.00 0.00 H new ATOM 0 HA ARG A 25 3.024 -0.006 -0.130 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.954 0.488 -2.326 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.163 -0.715 -2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.617 -2.456 -1.596 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.386 -1.209 -1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.923 -1.938 -3.701 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.281 -0.923 -4.144 1.00 0.00 H new ATOM 0 HE ARG A 25 3.586 -2.825 -4.541 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.698 -3.740 -2.695 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.994 -5.469 -2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.925 -5.020 -4.802 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.809 -6.188 -4.087 1.00 0.00 H new ATOM 225 N LYS A 26 3.203 -1.905 1.126 1.00 0.00 N ATOM 226 CA LYS A 26 3.319 -3.126 1.934 1.00 0.00 C ATOM 227 C LYS A 26 1.919 -3.625 2.206 1.00 0.00 C ATOM 228 O LYS A 26 1.077 -2.771 2.405 1.00 0.00 O ATOM 229 CB LYS A 26 4.011 -2.773 3.246 1.00 0.00 C ATOM 230 CG LYS A 26 4.316 -4.053 4.010 1.00 0.00 C ATOM 231 CD LYS A 26 5.000 -3.769 5.331 1.00 0.00 C ATOM 232 CE LYS A 26 5.331 -5.086 6.024 1.00 0.00 C ATOM 233 NZ LYS A 26 5.806 -4.797 7.380 1.00 0.00 N ATOM 0 H LYS A 26 2.388 -1.324 1.322 1.00 0.00 H new ATOM 0 HA LYS A 26 3.897 -3.894 1.420 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.932 -2.224 3.049 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.373 -2.122 3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.390 -4.599 4.190 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.952 -4.697 3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.911 -3.194 5.165 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.352 -3.164 5.966 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.449 -5.726 6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.094 -5.627 5.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.761 -5.190 7.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.833 -3.768 7.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.161 -5.228 8.073 1.00 0.00 H new ATOM 238 N MET A 27 1.754 -4.930 2.368 1.00 0.00 N ATOM 239 CA MET A 27 0.475 -5.618 2.618 1.00 0.00 C ATOM 240 C MET A 27 -0.326 -5.766 1.346 1.00 0.00 C ATOM 241 O MET A 27 0.051 -5.200 0.324 1.00 0.00 O ATOM 242 CB MET A 27 -0.377 -4.871 3.624 1.00 0.00 C ATOM 243 CG MET A 27 0.398 -4.863 4.915 1.00 0.00 C ATOM 244 SD MET A 27 0.375 -6.458 5.764 1.00 0.00 S ATOM 245 CE MET A 27 -1.377 -6.513 6.067 1.00 0.00 C ATOM 0 H MET A 27 2.541 -5.578 2.329 1.00 0.00 H new ATOM 0 HA MET A 27 0.731 -6.600 3.015 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.577 -3.855 3.285 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.343 -5.360 3.754 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.431 -4.582 4.710 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.015 -4.100 5.575 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.580 -7.175 6.909 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.738 -5.511 6.299 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.888 -6.887 5.180 1.00 0.00 H new ATOM 247 N TRP A 28 -1.388 -6.559 1.459 1.00 0.00 N ATOM 248 CA TRP A 28 -2.273 -6.892 0.325 1.00 0.00 C ATOM 249 C TRP A 28 -3.141 -8.100 0.631 1.00 0.00 C ATOM 250 O TRP A 28 -4.347 -8.110 0.426 1.00 0.00 O ATOM 251 CB TRP A 28 -1.462 -7.148 -0.949 1.00 0.00 C ATOM 252 CG TRP A 28 -2.260 -7.472 -2.187 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.891 -6.628 -2.994 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.447 -8.750 -2.662 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.459 -7.338 -3.973 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.217 -8.630 -3.798 1.00 0.00 C ATOM 257 CE3 TRP A 28 -2.052 -9.993 -2.202 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.617 -9.756 -4.502 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.405 -11.118 -2.934 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.181 -11.003 -4.079 1.00 0.00 C ATOM 0 H TRP A 28 -1.668 -6.994 2.338 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.923 -6.032 0.164 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.855 -6.266 -1.153 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.774 -7.972 -0.759 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.937 -5.555 -2.879 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.000 -6.944 -4.743 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.480 -10.086 -1.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.258 -9.663 -5.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.072 -12.093 -2.609 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.446 -11.886 -4.642 1.00 0.00 H new ATOM 268 N CYS A 29 -2.515 -9.045 1.288 1.00 0.00 N ATOM 269 CA CYS A 29 -3.131 -10.322 1.598 1.00 0.00 C ATOM 270 C CYS A 29 -3.137 -10.398 3.112 1.00 0.00 C ATOM 271 O CYS A 29 -2.562 -11.357 3.608 1.00 0.00 O ATOM 272 CB CYS A 29 -2.313 -11.479 0.991 1.00 0.00 C ATOM 273 SG CYS A 29 -3.258 -12.998 1.279 1.00 0.00 S ATOM 0 H CYS A 29 -1.557 -8.954 1.627 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.136 -10.406 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.152 -11.320 -0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.329 -11.542 1.456 1.00 0.00 H new ATOM 275 N ASP A 30 -3.742 -9.398 3.771 1.00 0.00 N ATOM 276 CA ASP A 30 -3.843 -9.318 5.246 1.00 0.00 C ATOM 277 C ASP A 30 -2.844 -10.228 5.964 1.00 0.00 C ATOM 278 O ASP A 30 -1.738 -9.813 6.295 1.00 0.00 O ATOM 279 CB ASP A 30 -5.259 -9.727 5.659 1.00 0.00 C ATOM 280 CG ASP A 30 -6.215 -8.637 5.295 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.926 -7.600 5.860 1.00 0.00 O ATOM 282 OD2 ASP A 30 -7.091 -8.854 4.443 1.00 0.00 O ATOM 0 H ASP A 30 -4.182 -8.611 3.294 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.614 -8.292 5.534 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.541 -10.655 5.162 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.297 -9.916 6.732 1.00 0.00 H new ATOM 284 N ALA A 31 -3.245 -11.496 6.060 1.00 0.00 N ATOM 285 CA ALA A 31 -2.368 -12.596 6.470 1.00 0.00 C ATOM 286 C ALA A 31 -3.121 -13.927 6.429 1.00 0.00 C ATOM 287 O ALA A 31 -2.598 -14.965 6.816 1.00 0.00 O ATOM 288 CB ALA A 31 -1.957 -12.318 7.909 1.00 0.00 C ATOM 0 H ALA A 31 -4.199 -11.793 5.853 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.509 -12.662 5.802 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.300 -13.114 8.260 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.431 -11.365 7.959 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.845 -12.276 8.539 1.00 0.00 H new ATOM 290 N PHE A 32 -4.374 -13.853 5.998 1.00 0.00 N ATOM 291 CA PHE A 32 -5.231 -15.030 5.927 1.00 0.00 C ATOM 292 C PHE A 32 -5.470 -15.468 4.501 1.00 0.00 C ATOM 293 O PHE A 32 -6.116 -16.502 4.339 1.00 0.00 O ATOM 294 CB PHE A 32 -6.556 -14.752 6.629 1.00 0.00 C ATOM 295 CG PHE A 32 -6.314 -14.722 8.133 1.00 0.00 C ATOM 296 CD1 PHE A 32 -6.170 -15.919 8.826 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.241 -13.506 8.795 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.946 -15.894 10.195 1.00 0.00 C ATOM 299 CE2 PHE A 32 -6.024 -13.484 10.166 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.875 -14.677 10.865 1.00 0.00 C ATOM 0 H PHE A 32 -4.820 -12.988 5.692 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.718 -15.847 6.435 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.969 -13.801 6.294 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.285 -15.522 6.379 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.232 -16.861 8.302 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.352 -12.582 8.248 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.827 -16.819 10.740 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.971 -12.541 10.690 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.704 -14.659 11.931 1.00 0.00 H new ATOM 307 N CYS A 33 -5.039 -14.635 3.539 1.00 0.00 N ATOM 308 CA CYS A 33 -5.217 -14.919 2.102 1.00 0.00 C ATOM 309 C CYS A 33 -6.550 -15.627 1.854 1.00 0.00 C ATOM 310 O CYS A 33 -6.609 -16.660 1.196 1.00 0.00 O ATOM 311 CB CYS A 33 -4.026 -15.732 1.543 1.00 0.00 C ATOM 312 SG CYS A 33 -2.425 -14.853 1.364 1.00 0.00 S ATOM 0 H CYS A 33 -4.562 -13.754 3.731 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.240 -13.970 1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.869 -16.592 2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.310 -16.120 0.565 1.00 0.00 H new ATOM 314 N SER A 34 -7.561 -15.158 2.589 1.00 0.00 N ATOM 315 CA SER A 34 -8.859 -15.834 2.600 1.00 0.00 C ATOM 316 C SER A 34 -9.703 -15.268 1.479 1.00 0.00 C ATOM 317 O SER A 34 -10.923 -15.269 1.619 1.00 0.00 O ATOM 318 CB SER A 34 -9.589 -15.626 3.932 1.00 0.00 C ATOM 319 OG SER A 34 -8.966 -16.404 4.948 1.00 0.00 O ATOM 0 H SER A 34 -7.508 -14.325 3.176 1.00 0.00 H new ATOM 0 HA SER A 34 -8.697 -16.904 2.467 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.571 -14.571 4.206 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.636 -15.912 3.832 1.00 0.00 H new ATOM 0 HG SER A 34 -8.026 -16.554 4.715 1.00 0.00 H new ATOM 322 N SER A 35 -9.024 -14.825 0.413 1.00 0.00 N ATOM 323 CA SER A 35 -9.634 -14.202 -0.777 1.00 0.00 C ATOM 324 C SER A 35 -9.603 -12.707 -0.587 1.00 0.00 C ATOM 325 O SER A 35 -8.923 -12.253 0.334 1.00 0.00 O ATOM 326 CB SER A 35 -11.077 -14.643 -1.054 1.00 0.00 C ATOM 327 OG SER A 35 -11.035 -16.043 -1.287 1.00 0.00 O ATOM 0 H SER A 35 -8.008 -14.890 0.349 1.00 0.00 H new ATOM 0 HA SER A 35 -9.053 -14.526 -1.640 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.723 -14.410 -0.207 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.483 -14.118 -1.919 1.00 0.00 H new ATOM 0 HG SER A 35 -11.940 -16.372 -1.468 1.00 0.00 H new ATOM 330 N ARG A 36 -10.284 -11.993 -1.478 1.00 0.00 N ATOM 331 CA ARG A 36 -10.352 -10.530 -1.388 1.00 0.00 C ATOM 332 C ARG A 36 -8.956 -9.876 -1.524 1.00 0.00 C ATOM 333 O ARG A 36 -8.103 -10.321 -2.289 1.00 0.00 O ATOM 334 CB ARG A 36 -11.251 -10.041 -0.244 1.00 0.00 C ATOM 335 CG ARG A 36 -10.501 -10.205 1.069 1.00 0.00 C ATOM 336 CD ARG A 36 -10.951 -9.318 2.166 1.00 0.00 C ATOM 337 NE ARG A 36 -9.983 -9.425 3.263 1.00 0.00 N ATOM 338 CZ ARG A 36 -10.329 -9.030 4.479 1.00 0.00 C ATOM 339 NH1 ARG A 36 -11.540 -8.547 4.720 1.00 0.00 N ATOM 340 NH2 ARG A 36 -9.483 -9.126 5.479 1.00 0.00 N ATOM 0 H ARG A 36 -10.794 -12.394 -2.265 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.884 -10.155 -2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.522 -8.996 -0.396 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.180 -10.611 -0.223 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.597 -11.240 1.397 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.441 -10.025 0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.020 -8.287 1.818 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.945 -9.607 2.506 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.051 -9.801 3.091 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.220 -8.475 3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.791 -8.247 5.662 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.550 -9.507 5.323 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.759 -8.819 6.412 1.00 0.00 H new ATOM 347 N GLY A 37 -8.770 -8.860 -0.695 1.00 0.00 N ATOM 348 CA GLY A 37 -7.485 -8.210 -0.475 1.00 0.00 C ATOM 349 C GLY A 37 -7.707 -6.736 -0.658 1.00 0.00 C ATOM 350 O GLY A 37 -7.658 -6.376 -1.814 1.00 0.00 O ATOM 0 H GLY A 37 -9.526 -8.454 -0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.110 -8.423 0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.740 -8.579 -1.179 1.00 0.00 H new ATOM 352 N LYS A 38 -8.061 -6.088 0.456 1.00 0.00 N ATOM 353 CA LYS A 38 -8.288 -4.642 0.582 1.00 0.00 C ATOM 354 C LYS A 38 -7.632 -4.020 1.816 1.00 0.00 C ATOM 355 O LYS A 38 -7.900 -2.899 2.247 1.00 0.00 O ATOM 356 CB LYS A 38 -9.802 -4.373 0.531 1.00 0.00 C ATOM 357 CG LYS A 38 -10.125 -2.882 0.661 1.00 0.00 C ATOM 358 CD LYS A 38 -11.485 -2.521 0.173 1.00 0.00 C ATOM 359 CE LYS A 38 -11.541 -1.035 0.415 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.919 -0.725 0.182 1.00 0.00 N ATOM 0 H LYS A 38 -8.204 -6.580 1.338 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.798 -4.150 -0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.206 -4.751 -0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.295 -4.922 1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.034 -2.589 1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.384 -2.309 0.104 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.615 -2.765 -0.882 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.265 -3.050 0.720 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.235 -0.779 1.429 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.884 -0.490 -0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.988 0.069 -0.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.399 -1.556 -0.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.372 -0.462 1.080 1.00 0.00 H new ATOM 365 N VAL A 39 -6.770 -4.808 2.422 1.00 0.00 N ATOM 366 CA VAL A 39 -6.106 -4.355 3.643 1.00 0.00 C ATOM 367 C VAL A 39 -4.600 -4.358 3.415 1.00 0.00 C ATOM 368 O VAL A 39 -3.868 -5.279 3.790 1.00 0.00 O ATOM 369 CB VAL A 39 -6.508 -5.232 4.820 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.692 -4.865 6.071 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.997 -5.157 5.165 1.00 0.00 C ATOM 0 H VAL A 39 -6.512 -5.743 2.106 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.415 -3.338 3.885 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.297 -6.254 4.506 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.993 -5.503 6.902 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.631 -5.010 5.869 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.873 -3.822 6.330 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.207 -5.808 6.013 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.260 -4.131 5.422 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.586 -5.478 4.306 1.00 0.00 H new ATOM 373 N VAL A 40 -4.179 -3.259 2.824 1.00 0.00 N ATOM 374 CA VAL A 40 -2.754 -3.054 2.571 1.00 0.00 C ATOM 375 C VAL A 40 -2.245 -2.005 3.577 1.00 0.00 C ATOM 376 O VAL A 40 -2.915 -1.647 4.538 1.00 0.00 O ATOM 377 CB VAL A 40 -2.539 -2.678 1.093 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.089 -2.643 0.666 1.00 0.00 C ATOM 379 CG2 VAL A 40 -2.916 -3.789 0.146 1.00 0.00 C ATOM 0 H VAL A 40 -4.786 -2.501 2.511 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.170 -3.962 2.725 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.095 -1.742 1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.026 -2.370 -0.387 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.551 -1.907 1.264 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.643 -3.626 0.813 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.743 -3.466 -0.881 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.308 -4.669 0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.970 -4.036 0.276 1.00 0.00 H new ATOM 381 N GLU A 41 -1.022 -1.569 3.361 1.00 0.00 N ATOM 382 CA GLU A 41 -0.324 -0.555 4.149 1.00 0.00 C ATOM 383 C GLU A 41 0.247 0.562 3.323 1.00 0.00 C ATOM 384 O GLU A 41 -0.059 1.679 3.710 1.00 0.00 O ATOM 385 CB GLU A 41 0.860 -1.151 4.859 1.00 0.00 C ATOM 386 CG GLU A 41 0.366 -2.028 5.976 1.00 0.00 C ATOM 387 CD GLU A 41 -0.338 -1.308 7.085 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.564 -1.106 6.964 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.422 -1.015 8.024 1.00 0.00 O ATOM 0 H GLU A 41 -0.452 -1.926 2.594 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.085 -0.173 4.829 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.464 -1.732 4.162 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.500 -0.362 5.254 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.312 -2.773 5.560 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.215 -2.568 6.396 1.00 0.00 H new ATOM 391 N LEU A 42 0.966 0.222 2.235 1.00 0.00 N ATOM 392 CA LEU A 42 1.391 1.198 1.206 1.00 0.00 C ATOM 393 C LEU A 42 0.974 2.637 1.489 1.00 0.00 C ATOM 394 O LEU A 42 -0.086 3.077 1.216 1.00 0.00 O ATOM 395 CB LEU A 42 0.848 0.722 -0.131 1.00 0.00 C ATOM 396 CG LEU A 42 -0.633 0.572 -0.389 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.455 0.400 0.847 1.00 0.00 C ATOM 398 CD2 LEU A 42 -1.037 1.889 -0.884 1.00 0.00 C ATOM 0 H LEU A 42 1.269 -0.733 2.043 1.00 0.00 H new ATOM 0 HA LEU A 42 2.480 1.232 1.205 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.230 1.408 -0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.300 -0.251 -0.325 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.784 -0.293 -1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.506 0.299 0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.131 -0.495 1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.329 1.270 1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.105 1.884 -1.102 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.825 2.643 -0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.482 2.122 -1.793 1.00 0.00 H new ATOM 400 N GLY A 43 1.698 3.228 2.386 1.00 0.00 N ATOM 401 CA GLY A 43 1.376 4.428 3.145 1.00 0.00 C ATOM 402 C GLY A 43 2.422 5.489 2.948 1.00 0.00 C ATOM 403 O GLY A 43 2.297 6.588 3.481 1.00 0.00 O ATOM 0 H GLY A 43 2.615 2.861 2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.404 4.809 2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.298 4.182 4.204 1.00 0.00 H new ATOM 405 N CYS A 44 3.540 4.954 2.456 1.00 0.00 N ATOM 406 CA CYS A 44 4.859 5.552 2.533 1.00 0.00 C ATOM 407 C CYS A 44 5.094 5.976 3.969 1.00 0.00 C ATOM 408 O CYS A 44 4.300 5.700 4.865 1.00 0.00 O ATOM 409 CB CYS A 44 4.846 6.699 1.585 1.00 0.00 C ATOM 410 SG CYS A 44 6.192 7.906 1.514 1.00 0.00 S ATOM 0 H CYS A 44 3.544 4.055 1.974 1.00 0.00 H new ATOM 0 HA CYS A 44 5.669 4.875 2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.750 6.277 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.933 7.260 1.784 1.00 0.00 H new ATOM 412 N ALA A 45 6.290 6.477 4.172 1.00 0.00 N ATOM 413 CA ALA A 45 6.734 6.808 5.529 1.00 0.00 C ATOM 414 C ALA A 45 8.172 7.302 5.487 1.00 0.00 C ATOM 415 O ALA A 45 8.931 6.908 6.368 1.00 0.00 O ATOM 416 CB ALA A 45 6.635 5.576 6.461 1.00 0.00 C ATOM 0 H ALA A 45 6.971 6.666 3.437 1.00 0.00 H new ATOM 0 HA ALA A 45 6.085 7.590 5.923 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.970 5.849 7.462 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.601 5.235 6.505 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.264 4.775 6.073 1.00 0.00 H new ATOM 418 N ALA A 46 8.526 8.050 4.429 1.00 0.00 N ATOM 419 CA ALA A 46 9.868 8.645 4.210 1.00 0.00 C ATOM 420 C ALA A 46 10.320 8.332 2.779 1.00 0.00 C ATOM 421 O ALA A 46 9.920 9.010 1.837 1.00 0.00 O ATOM 422 CB ALA A 46 10.995 8.237 5.196 1.00 0.00 C ATOM 0 H ALA A 46 7.872 8.268 3.677 1.00 0.00 H new ATOM 0 HA ALA A 46 9.725 9.710 4.395 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.920 8.743 4.921 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.713 8.522 6.209 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.145 7.158 5.151 1.00 0.00 H new ATOM 424 N THR A 47 11.109 7.275 2.634 1.00 0.00 N ATOM 425 CA THR A 47 11.652 6.864 1.332 1.00 0.00 C ATOM 426 C THR A 47 11.558 5.353 1.205 1.00 0.00 C ATOM 427 O THR A 47 12.571 4.705 0.999 1.00 0.00 O ATOM 428 CB THR A 47 13.110 7.350 1.178 1.00 0.00 C ATOM 429 OG1 THR A 47 13.098 8.771 1.102 1.00 0.00 O ATOM 430 CG2 THR A 47 13.844 6.862 -0.081 1.00 0.00 C ATOM 0 H THR A 47 11.394 6.676 3.409 1.00 0.00 H new ATOM 0 HA THR A 47 11.069 7.320 0.532 1.00 0.00 H new ATOM 0 HB THR A 47 13.639 6.942 2.039 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.016 9.101 1.005 1.00 0.00 H new ATOM 0 HG21 THR A 47 14.858 7.262 -0.089 1.00 0.00 H new ATOM 0 HG22 THR A 47 13.883 5.773 -0.080 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.312 7.205 -0.968 1.00 0.00 H new ATOM 433 N CYS A 48 10.386 4.785 1.468 1.00 0.00 N ATOM 434 CA CYS A 48 10.194 3.322 1.346 1.00 0.00 C ATOM 435 C CYS A 48 11.456 2.570 1.786 1.00 0.00 C ATOM 436 O CYS A 48 12.346 2.272 0.983 1.00 0.00 O ATOM 437 CB CYS A 48 9.932 2.865 -0.080 1.00 0.00 C ATOM 438 SG CYS A 48 9.260 1.175 -0.223 1.00 0.00 S ATOM 0 H CYS A 48 9.556 5.298 1.765 1.00 0.00 H new ATOM 0 HA CYS A 48 9.331 3.104 1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.235 3.560 -0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 48 10.864 2.920 -0.643 1.00 0.00 H new ATOM 440 N PRO A 49 11.573 2.406 3.095 1.00 0.00 N ATOM 441 CA PRO A 49 12.755 1.759 3.671 1.00 0.00 C ATOM 442 C PRO A 49 12.832 0.278 3.295 1.00 0.00 C ATOM 443 O PRO A 49 13.647 -0.446 3.864 1.00 0.00 O ATOM 444 CB PRO A 49 12.573 1.985 5.168 1.00 0.00 C ATOM 445 CG PRO A 49 11.057 2.046 5.375 1.00 0.00 C ATOM 446 CD PRO A 49 10.518 2.666 4.093 1.00 0.00 C ATOM 0 HA PRO A 49 13.697 2.166 3.302 1.00 0.00 H new ATOM 0 HB2 PRO A 49 13.019 1.176 5.747 1.00 0.00 H new ATOM 0 HB3 PRO A 49 13.053 2.909 5.489 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.639 1.053 5.541 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.800 2.649 6.246 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.571 2.213 3.799 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.337 3.734 4.212 1.00 0.00 H new ATOM 447 N SER A 50 11.886 -0.165 2.462 1.00 0.00 N ATOM 448 CA SER A 50 11.780 -1.551 1.979 1.00 0.00 C ATOM 449 C SER A 50 11.041 -2.387 3.003 1.00 0.00 C ATOM 450 O SER A 50 10.041 -2.994 2.638 1.00 0.00 O ATOM 451 CB SER A 50 13.123 -2.233 1.697 1.00 0.00 C ATOM 452 OG SER A 50 13.771 -1.549 0.630 1.00 0.00 O ATOM 0 H SER A 50 11.154 0.442 2.094 1.00 0.00 H new ATOM 0 HA SER A 50 11.247 -1.487 1.030 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.748 -2.218 2.590 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.967 -3.279 1.435 1.00 0.00 H new ATOM 0 HG SER A 50 13.099 -1.114 0.064 1.00 0.00 H new ATOM 455 N LYS A 51 11.452 -2.256 4.270 1.00 0.00 N ATOM 456 CA LYS A 51 10.876 -3.014 5.390 1.00 0.00 C ATOM 457 C LYS A 51 11.363 -4.473 5.298 1.00 0.00 C ATOM 458 O LYS A 51 12.558 -4.748 5.210 1.00 0.00 O ATOM 459 CB LYS A 51 9.337 -2.872 5.337 1.00 0.00 C ATOM 460 CG LYS A 51 8.643 -3.435 6.560 1.00 0.00 C ATOM 461 CD LYS A 51 8.785 -2.407 7.655 1.00 0.00 C ATOM 462 CE LYS A 51 8.230 -3.006 8.932 1.00 0.00 C ATOM 463 NZ LYS A 51 8.149 -1.944 9.932 1.00 0.00 N ATOM 0 H LYS A 51 12.197 -1.618 4.550 1.00 0.00 H new ATOM 0 HA LYS A 51 11.201 -2.630 6.357 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.079 -1.818 5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.962 -3.380 4.448 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.592 -3.634 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.093 -4.382 6.858 1.00 0.00 H new ATOM 0 HD2 LYS A 51 9.831 -2.132 7.786 1.00 0.00 H new ATOM 0 HD3 LYS A 51 8.246 -1.496 7.395 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.245 -3.437 8.754 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.872 -3.813 9.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.770 -2.331 10.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.098 -1.554 10.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.521 -1.190 9.587 1.00 0.00 H new ATOM 468 N LYS A 52 10.420 -5.387 5.417 1.00 0.00 N ATOM 469 CA LYS A 52 10.647 -6.814 5.413 1.00 0.00 C ATOM 470 C LYS A 52 9.841 -7.467 4.289 1.00 0.00 C ATOM 471 O LYS A 52 9.066 -6.798 3.603 1.00 0.00 O ATOM 472 CB LYS A 52 10.219 -7.282 6.803 1.00 0.00 C ATOM 473 CG LYS A 52 11.294 -6.924 7.816 1.00 0.00 C ATOM 474 CD LYS A 52 10.959 -7.614 9.125 1.00 0.00 C ATOM 475 CE LYS A 52 11.894 -7.086 10.203 1.00 0.00 C ATOM 476 NZ LYS A 52 11.621 -7.777 11.466 1.00 0.00 N ATOM 0 H LYS A 52 9.435 -5.143 5.523 1.00 0.00 H new ATOM 0 HA LYS A 52 11.685 -7.088 5.222 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.274 -6.814 7.080 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.053 -8.359 6.800 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.274 -7.241 7.459 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.340 -5.844 7.956 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.921 -7.424 9.398 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.070 -8.694 9.023 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.932 -7.241 9.908 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.755 -6.012 10.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.260 -7.417 12.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.635 -7.607 11.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.775 -8.798 11.343 1.00 0.00 H new ATOM 481 N PRO A 53 10.045 -8.777 4.136 1.00 0.00 N ATOM 482 CA PRO A 53 9.349 -9.565 3.125 1.00 0.00 C ATOM 483 C PRO A 53 7.890 -9.724 3.535 1.00 0.00 C ATOM 484 O PRO A 53 7.059 -8.955 3.057 1.00 0.00 O ATOM 485 CB PRO A 53 10.152 -10.865 3.073 1.00 0.00 C ATOM 486 CG PRO A 53 10.709 -11.053 4.484 1.00 0.00 C ATOM 487 CD PRO A 53 10.996 -9.625 4.896 1.00 0.00 C ATOM 0 HA PRO A 53 9.301 -9.121 2.131 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.521 -11.706 2.784 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.955 -10.802 2.339 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.989 -11.533 5.147 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.608 -11.669 4.490 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.861 -9.495 5.970 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.027 -9.354 4.669 1.00 0.00 H new ATOM 488 N TYR A 54 7.655 -10.620 4.508 1.00 0.00 N ATOM 489 CA TYR A 54 6.323 -10.992 5.021 1.00 0.00 C ATOM 490 C TYR A 54 5.310 -10.980 3.875 1.00 0.00 C ATOM 491 O TYR A 54 5.744 -11.021 2.738 1.00 0.00 O ATOM 492 CB TYR A 54 5.952 -9.998 6.127 1.00 0.00 C ATOM 493 CG TYR A 54 4.566 -10.289 6.706 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.370 -11.429 7.471 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.485 -9.487 6.350 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.094 -11.762 7.898 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.205 -9.833 6.767 1.00 0.00 C ATOM 498 CZ TYR A 54 2.018 -10.968 7.534 1.00 0.00 C ATOM 499 OH TYR A 54 0.784 -11.257 7.991 1.00 0.00 O ATOM 0 H TYR A 54 8.410 -11.122 4.975 1.00 0.00 H new ATOM 0 HA TYR A 54 6.324 -11.999 5.437 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.696 -10.044 6.922 1.00 0.00 H new ATOM 0 HB3 TYR A 54 5.974 -8.984 5.728 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.209 -12.056 7.733 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.640 -8.601 5.753 1.00 0.00 H new ATOM 0 HE1 TYR A 54 2.939 -12.637 8.512 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.360 -9.218 6.493 1.00 0.00 H new ATOM 0 HH TYR A 54 0.391 -10.458 8.400 1.00 0.00 H new ATOM 506 N GLU A 55 4.021 -10.987 4.183 1.00 0.00 N ATOM 507 CA GLU A 55 2.917 -10.877 3.225 1.00 0.00 C ATOM 508 C GLU A 55 3.374 -10.227 1.903 1.00 0.00 C ATOM 509 O GLU A 55 4.043 -10.831 1.078 1.00 0.00 O ATOM 510 CB GLU A 55 1.777 -10.067 3.854 1.00 0.00 C ATOM 511 CG GLU A 55 0.428 -10.586 3.414 1.00 0.00 C ATOM 512 CD GLU A 55 0.361 -10.443 1.909 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.765 -11.375 1.185 1.00 0.00 O ATOM 514 OE2 GLU A 55 -0.004 -9.313 1.537 1.00 0.00 O ATOM 0 H GLU A 55 3.697 -11.073 5.146 1.00 0.00 H new ATOM 0 HA GLU A 55 2.566 -11.881 2.988 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.851 -10.114 4.940 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.875 -9.018 3.573 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.303 -11.628 3.707 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.375 -10.023 3.890 1.00 0.00 H new ATOM 516 N GLU A 56 2.872 -9.042 1.635 1.00 0.00 N ATOM 517 CA GLU A 56 3.231 -8.326 0.418 1.00 0.00 C ATOM 518 C GLU A 56 3.975 -7.076 0.802 1.00 0.00 C ATOM 519 O GLU A 56 3.719 -6.524 1.867 1.00 0.00 O ATOM 520 CB GLU A 56 1.966 -7.967 -0.347 1.00 0.00 C ATOM 521 CG GLU A 56 1.342 -9.220 -0.959 1.00 0.00 C ATOM 522 CD GLU A 56 2.197 -9.794 -2.068 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.096 -10.598 -1.752 1.00 0.00 O ATOM 524 OE2 GLU A 56 1.933 -9.355 -3.204 1.00 0.00 O ATOM 0 H GLU A 56 2.214 -8.549 2.239 1.00 0.00 H new ATOM 0 HA GLU A 56 3.862 -8.948 -0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.252 -7.487 0.322 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.200 -7.248 -1.132 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.202 -9.972 -0.182 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.354 -8.979 -1.351 1.00 0.00 H new ATOM 526 N VAL A 57 4.823 -6.643 -0.111 1.00 0.00 N ATOM 527 CA VAL A 57 5.672 -5.451 0.085 1.00 0.00 C ATOM 528 C VAL A 57 6.167 -5.030 -1.301 1.00 0.00 C ATOM 529 O VAL A 57 5.851 -5.660 -2.310 1.00 0.00 O ATOM 530 CB VAL A 57 6.871 -5.778 1.012 1.00 0.00 C ATOM 531 CG1 VAL A 57 7.939 -4.693 1.165 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.448 -5.964 2.455 1.00 0.00 C ATOM 0 H VAL A 57 4.954 -7.098 -1.015 1.00 0.00 H new ATOM 0 HA VAL A 57 5.109 -4.648 0.561 1.00 0.00 H new ATOM 0 HB VAL A 57 7.264 -6.661 0.508 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.721 -5.045 1.838 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.372 -4.469 0.190 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.485 -3.791 1.576 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.323 -6.191 3.064 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.981 -5.049 2.818 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.736 -6.786 2.522 1.00 0.00 H new ATOM 534 N THR A 58 6.883 -3.917 -1.319 1.00 0.00 N ATOM 535 CA THR A 58 7.564 -3.383 -2.507 1.00 0.00 C ATOM 536 C THR A 58 8.185 -2.031 -2.139 1.00 0.00 C ATOM 537 O THR A 58 8.267 -1.729 -0.953 1.00 0.00 O ATOM 538 CB THR A 58 6.525 -3.270 -3.621 1.00 0.00 C ATOM 539 OG1 THR A 58 7.037 -2.710 -4.816 1.00 0.00 O ATOM 540 CG2 THR A 58 5.466 -2.330 -3.168 1.00 0.00 C ATOM 0 H THR A 58 7.015 -3.338 -0.490 1.00 0.00 H new ATOM 0 HA THR A 58 8.369 -4.030 -2.855 1.00 0.00 H new ATOM 0 HB THR A 58 6.175 -4.282 -3.822 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.325 -2.667 -5.488 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.710 -2.231 -3.947 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.003 -2.714 -2.259 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.908 -1.354 -2.965 1.00 0.00 H new ATOM 543 N CYS A 59 8.329 -1.180 -3.149 1.00 0.00 N ATOM 544 CA CYS A 59 8.943 0.144 -3.075 1.00 0.00 C ATOM 545 C CYS A 59 8.985 0.746 -4.473 1.00 0.00 C ATOM 546 O CYS A 59 9.663 0.239 -5.363 1.00 0.00 O ATOM 547 CB CYS A 59 10.381 0.020 -2.553 1.00 0.00 C ATOM 548 SG CYS A 59 10.571 -0.283 -0.763 1.00 0.00 S ATOM 0 H CYS A 59 8.005 -1.405 -4.090 1.00 0.00 H new ATOM 0 HA CYS A 59 8.362 0.776 -2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.871 -0.792 -3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.916 0.936 -2.803 1.00 0.00 H new ATOM 550 N CYS A 60 8.207 1.804 -4.641 1.00 0.00 N ATOM 551 CA CYS A 60 8.183 2.520 -5.925 1.00 0.00 C ATOM 552 C CYS A 60 8.765 3.891 -5.722 1.00 0.00 C ATOM 553 O CYS A 60 9.601 3.988 -4.835 1.00 0.00 O ATOM 554 CB CYS A 60 6.771 2.591 -6.453 1.00 0.00 C ATOM 555 SG CYS A 60 6.311 0.831 -6.683 1.00 0.00 S ATOM 0 H CYS A 60 7.591 2.187 -3.924 1.00 0.00 H new ATOM 0 HA CYS A 60 8.781 1.989 -6.665 1.00 0.00 H new ATOM 0 HB2 CYS A 60 6.105 3.092 -5.751 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.720 3.145 -7.390 1.00 0.00 H new ATOM 557 N SER A 61 8.268 4.864 -6.485 1.00 0.00 N ATOM 558 CA SER A 61 8.781 6.242 -6.502 1.00 0.00 C ATOM 559 C SER A 61 8.642 6.923 -7.842 1.00 0.00 C ATOM 560 O SER A 61 9.585 7.494 -8.382 1.00 0.00 O ATOM 561 CB SER A 61 10.247 6.364 -6.100 1.00 0.00 C ATOM 562 OG SER A 61 10.547 7.706 -5.759 1.00 0.00 O ATOM 0 H SER A 61 7.484 4.719 -7.121 1.00 0.00 H new ATOM 0 HA SER A 61 8.151 6.733 -5.761 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.456 5.710 -5.253 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.886 6.037 -6.921 1.00 0.00 H new ATOM 0 HG SER A 61 10.493 8.267 -6.561 1.00 0.00 H new ATOM 565 N THR A 62 7.468 6.788 -8.427 1.00 0.00 N ATOM 566 CA THR A 62 7.268 7.351 -9.773 1.00 0.00 C ATOM 567 C THR A 62 5.916 8.029 -9.846 1.00 0.00 C ATOM 568 O THR A 62 5.294 7.965 -10.894 1.00 0.00 O ATOM 569 CB THR A 62 7.412 6.258 -10.860 1.00 0.00 C ATOM 570 OG1 THR A 62 8.767 5.830 -10.872 1.00 0.00 O ATOM 571 CG2 THR A 62 7.121 6.645 -12.320 1.00 0.00 C ATOM 0 H THR A 62 6.660 6.315 -8.022 1.00 0.00 H new ATOM 0 HA THR A 62 8.040 8.096 -9.963 1.00 0.00 H new ATOM 0 HB THR A 62 6.660 5.523 -10.574 1.00 0.00 H new ATOM 0 HG1 THR A 62 8.884 5.135 -11.553 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.264 5.776 -12.962 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.092 6.994 -12.406 1.00 0.00 H new ATOM 0 HG23 THR A 62 7.800 7.440 -12.628 1.00 0.00 H new ATOM 574 N ASP A 63 5.421 8.556 -8.728 1.00 0.00 N ATOM 575 CA ASP A 63 4.093 9.210 -8.653 1.00 0.00 C ATOM 576 C ASP A 63 3.101 8.315 -7.941 1.00 0.00 C ATOM 577 O ASP A 63 2.198 8.841 -7.299 1.00 0.00 O ATOM 578 CB ASP A 63 3.468 9.534 -10.008 1.00 0.00 C ATOM 579 CG ASP A 63 2.300 10.436 -10.017 1.00 0.00 C ATOM 580 OD1 ASP A 63 2.591 11.627 -9.820 1.00 0.00 O ATOM 581 OD2 ASP A 63 1.202 9.869 -10.175 1.00 0.00 O ATOM 0 H ASP A 63 5.922 8.547 -7.840 1.00 0.00 H new ATOM 0 HA ASP A 63 4.285 10.142 -8.121 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.240 9.976 -10.638 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.173 8.595 -10.476 1.00 0.00 H new ATOM 583 N LYS A 64 3.395 7.018 -7.924 1.00 0.00 N ATOM 584 CA LYS A 64 2.557 6.026 -7.275 1.00 0.00 C ATOM 585 C LYS A 64 3.096 4.640 -7.543 1.00 0.00 C ATOM 586 O LYS A 64 4.093 4.560 -8.269 1.00 0.00 O ATOM 587 CB LYS A 64 1.178 6.191 -7.885 1.00 0.00 C ATOM 588 CG LYS A 64 0.303 5.456 -7.029 1.00 0.00 C ATOM 589 CD LYS A 64 -1.094 5.329 -7.618 1.00 0.00 C ATOM 590 CE LYS A 64 -1.383 3.931 -7.306 1.00 0.00 C ATOM 591 NZ LYS A 64 -1.527 3.872 -5.655 1.00 0.00 N ATOM 0 H LYS A 64 4.228 6.628 -8.364 1.00 0.00 H new ATOM 0 HA LYS A 64 2.531 6.158 -6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.891 7.242 -7.934 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.149 5.805 -8.904 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.715 4.462 -6.856 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.244 5.950 -6.059 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.804 6.014 -7.154 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.113 5.528 -8.690 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -2.301 3.601 -7.793 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.584 3.277 -7.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.277 3.200 -5.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -0.626 3.562 -5.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.769 4.817 -5.294 1.00 0.00 H new ATOM 596 N CYS A 65 2.485 3.654 -6.892 1.00 0.00 N ATOM 597 CA CYS A 65 2.703 2.217 -7.107 1.00 0.00 C ATOM 598 C CYS A 65 2.326 1.438 -5.865 1.00 0.00 C ATOM 599 O CYS A 65 3.058 0.619 -5.301 1.00 0.00 O ATOM 600 CB CYS A 65 4.160 2.026 -7.305 1.00 0.00 C ATOM 601 SG CYS A 65 4.720 0.427 -7.877 1.00 0.00 S ATOM 0 H CYS A 65 1.792 3.838 -6.166 1.00 0.00 H new ATOM 0 HA CYS A 65 2.108 1.877 -7.954 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.502 2.776 -8.018 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.657 2.236 -6.358 1.00 0.00 H new ATOM 603 N ASN A 66 1.171 1.813 -5.384 1.00 0.00 N ATOM 604 CA ASN A 66 0.584 1.118 -4.249 1.00 0.00 C ATOM 605 C ASN A 66 -0.942 1.166 -4.306 1.00 0.00 C ATOM 606 O ASN A 66 -1.614 1.646 -3.413 1.00 0.00 O ATOM 607 CB ASN A 66 1.260 1.837 -3.105 1.00 0.00 C ATOM 608 CG ASN A 66 0.781 3.261 -2.938 1.00 0.00 C ATOM 609 OD1 ASN A 66 0.280 3.871 -3.958 1.00 0.00 O flip ATOM 610 ND2 ASN A 66 0.736 3.758 -1.834 1.00 0.00 N flip ATOM 0 H ASN A 66 0.616 2.587 -5.749 1.00 0.00 H new ATOM 0 HA ASN A 66 0.745 0.042 -4.183 1.00 0.00 H new ATOM 0 HB2 ASN A 66 1.080 1.288 -2.181 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.337 1.839 -3.270 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.136 3.265 -1.036 1.00 0.00 H new ATOM 0 HD22 ASN A 66 0.298 4.670 -1.703 1.00 0.00 H new ATOM 614 N PRO A 67 -1.494 0.817 -5.461 1.00 0.00 N ATOM 615 CA PRO A 67 -2.916 0.795 -5.717 1.00 0.00 C ATOM 616 C PRO A 67 -3.663 -0.203 -4.863 1.00 0.00 C ATOM 617 O PRO A 67 -3.260 -0.433 -3.718 1.00 0.00 O ATOM 618 CB PRO A 67 -3.127 0.844 -7.219 1.00 0.00 C ATOM 619 CG PRO A 67 -1.940 0.007 -7.650 1.00 0.00 C ATOM 620 CD PRO A 67 -0.829 0.303 -6.655 1.00 0.00 C ATOM 0 HA PRO A 67 -3.427 1.688 -5.357 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.080 0.413 -7.525 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.094 1.858 -7.616 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.191 -1.054 -7.649 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.632 0.261 -8.664 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.257 -0.597 -6.428 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.127 1.034 -7.058 1.00 0.00 H new ATOM 621 N HIS A 68 -4.789 -0.622 -5.407 1.00 0.00 N ATOM 622 CA HIS A 68 -5.568 -1.698 -4.812 1.00 0.00 C ATOM 623 C HIS A 68 -6.889 -1.820 -5.551 1.00 0.00 C ATOM 624 O HIS A 68 -7.651 -0.854 -5.598 1.00 0.00 O ATOM 625 CB HIS A 68 -5.785 -1.415 -3.331 1.00 0.00 C ATOM 626 CG HIS A 68 -6.684 -2.355 -2.594 1.00 0.00 C ATOM 627 ND1 HIS A 68 -7.752 -1.905 -2.006 1.00 0.00 N ATOM 628 CD2 HIS A 68 -6.757 -3.664 -2.642 1.00 0.00 C ATOM 629 CE1 HIS A 68 -8.597 -2.840 -1.900 1.00 0.00 C ATOM 630 NE2 HIS A 68 -7.958 -3.923 -2.179 1.00 0.00 N ATOM 0 H HIS A 68 -5.188 -0.235 -6.262 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.034 -2.644 -4.898 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.813 -1.417 -2.838 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.191 -0.408 -3.233 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -7.888 -0.948 -1.681 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -6.007 -4.363 -2.982 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.639 -2.749 -1.631 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.337 -4.862 -2.056 1.00 0.00 H new ATOM 633 N PRO A 69 -7.108 -3.009 -6.107 1.00 0.00 N ATOM 634 CA PRO A 69 -8.339 -3.307 -6.848 1.00 0.00 C ATOM 635 C PRO A 69 -9.501 -3.472 -5.872 1.00 0.00 C ATOM 636 O PRO A 69 -9.347 -3.100 -4.718 1.00 0.00 O ATOM 637 CB PRO A 69 -7.987 -4.593 -7.586 1.00 0.00 C ATOM 638 CG PRO A 69 -6.971 -5.303 -6.689 1.00 0.00 C ATOM 639 CD PRO A 69 -6.191 -4.168 -6.042 1.00 0.00 C ATOM 0 HA PRO A 69 -8.661 -2.526 -7.537 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.871 -5.210 -7.746 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.565 -4.381 -8.568 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.465 -5.924 -5.942 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.318 -5.957 -7.266 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.923 -4.406 -5.013 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.261 -3.970 -6.575 1.00 0.00 H new ATOM 640 N LYS A 70 -10.611 -4.034 -6.352 1.00 0.00 N ATOM 641 CA LYS A 70 -11.801 -4.318 -5.527 1.00 0.00 C ATOM 642 C LYS A 70 -12.249 -3.040 -4.821 1.00 0.00 C ATOM 643 O LYS A 70 -12.975 -2.238 -5.407 1.00 0.00 O ATOM 644 CB LYS A 70 -11.521 -5.421 -4.502 1.00 0.00 C ATOM 645 CG LYS A 70 -11.306 -6.747 -5.199 1.00 0.00 C ATOM 646 CD LYS A 70 -11.078 -7.819 -4.150 1.00 0.00 C ATOM 647 CE LYS A 70 -10.845 -9.117 -4.908 1.00 0.00 C ATOM 648 NZ LYS A 70 -10.685 -10.200 -3.950 1.00 0.00 N ATOM 0 H LYS A 70 -10.717 -4.309 -7.328 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.597 -4.672 -6.182 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.639 -5.165 -3.914 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -12.356 -5.500 -3.806 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -12.173 -6.996 -5.811 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -10.449 -6.686 -5.869 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -10.219 -7.575 -3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.940 -7.905 -3.488 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -11.685 -9.322 -5.572 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -9.957 -9.034 -5.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -11.217 -11.032 -4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.677 -10.444 -3.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -11.046 -9.899 -3.022 1.00 0.00 H new ATOM 653 N GLN A 71 -11.722 -2.832 -3.616 1.00 0.00 N ATOM 654 CA GLN A 71 -11.973 -1.609 -2.863 1.00 0.00 C ATOM 655 C GLN A 71 -13.458 -1.601 -2.504 1.00 0.00 C ATOM 656 O GLN A 71 -14.097 -2.647 -2.393 1.00 0.00 O ATOM 657 CB GLN A 71 -11.576 -0.357 -3.666 1.00 0.00 C ATOM 658 CG GLN A 71 -10.071 -0.217 -3.830 1.00 0.00 C ATOM 659 CD GLN A 71 -9.406 0.234 -2.532 1.00 0.00 C ATOM 660 OE1 GLN A 71 -8.127 0.518 -2.592 1.00 0.00 O flip ATOM 661 NE2 GLN A 71 -9.982 0.321 -1.470 1.00 0.00 N flip ATOM 0 H GLN A 71 -11.116 -3.500 -3.140 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.363 -1.586 -1.960 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.042 -0.399 -4.650 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.967 0.529 -3.166 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.648 -1.171 -4.144 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.855 0.503 -4.620 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -10.977 0.103 -1.410 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.472 0.612 -0.636 1.00 0.00 H new ATOM 665 N ARG A 72 -13.931 -0.407 -2.192 1.00 0.00 N ATOM 666 CA ARG A 72 -15.328 -0.194 -1.817 1.00 0.00 C ATOM 667 C ARG A 72 -15.758 1.174 -2.336 1.00 0.00 C ATOM 668 O ARG A 72 -15.196 2.221 -1.987 1.00 0.00 O ATOM 669 CB ARG A 72 -15.641 -0.266 -0.316 1.00 0.00 C ATOM 670 CG ARG A 72 -15.069 0.954 0.423 1.00 0.00 C ATOM 671 CD ARG A 72 -15.330 0.897 1.891 1.00 0.00 C ATOM 672 NE ARG A 72 -14.937 2.192 2.459 1.00 0.00 N ATOM 673 CZ ARG A 72 -15.033 2.436 3.757 1.00 0.00 C ATOM 674 NH1 ARG A 72 -15.527 1.526 4.591 1.00 0.00 N ATOM 675 NH2 ARG A 72 -14.617 3.598 4.229 1.00 0.00 N ATOM 0 H ARG A 72 -13.365 0.442 -2.190 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.879 -1.021 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -16.720 -0.313 -0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -15.221 -1.180 0.104 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -13.995 1.011 0.249 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -15.508 1.864 0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.384 0.697 2.086 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -14.762 0.088 2.350 1.00 0.00 H new ATOM 0 HE ARG A 72 -14.582 2.921 1.840 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.839 0.623 4.234 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -15.594 1.731 5.588 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -14.227 4.296 3.595 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -14.686 3.797 5.227 1.00 0.00 H new ATOM 682 N PRO A 73 -16.829 1.157 -3.107 1.00 0.00 N ATOM 683 CA PRO A 73 -17.421 2.395 -3.623 1.00 0.00 C ATOM 684 C PRO A 73 -18.235 3.133 -2.542 1.00 0.00 C ATOM 685 O PRO A 73 -19.326 3.632 -2.801 1.00 0.00 O ATOM 686 CB PRO A 73 -18.248 1.890 -4.800 1.00 0.00 C ATOM 687 CG PRO A 73 -18.684 0.479 -4.396 1.00 0.00 C ATOM 688 CD PRO A 73 -17.517 -0.059 -3.583 1.00 0.00 C ATOM 0 HA PRO A 73 -16.698 3.151 -3.928 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.109 2.533 -4.983 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.661 1.875 -5.718 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.602 0.500 -3.808 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.879 -0.142 -5.270 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.859 -0.676 -2.752 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.858 -0.679 -4.191 1.00 0.00 H new ATOM 689 N GLY A 74 -17.679 3.169 -1.325 1.00 0.00 N ATOM 690 CA GLY A 74 -18.353 3.773 -0.158 1.00 0.00 C ATOM 691 C GLY A 74 -17.682 3.394 1.164 1.00 0.00 C ATOM 692 O GLY A 74 -17.013 4.275 1.745 1.00 0.00 O ATOM 693 OXT GLY A 74 -17.860 2.217 1.535 1.00 99.99 O ATOM 0 H GLY A 74 -16.757 2.785 -1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.354 4.858 -0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.395 3.454 -0.138 1.00 0.00 H new