USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 0 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 42 ASN : amide:sc= 2.77 K(o=3.4,f=-1) USER MOD Set 1.2: A 45 ASN : amide:sc= 0.67 K(o=3.4,f=2.2) USER MOD Single : A 1 ALA N :NH3+ 175:sc= 1.24 (180deg=1.19) USER MOD Single : A 2 TYR OH : rot 11:sc= 1.31 USER MOD Single : A 3 LYS NZ :NH3+ -177:sc= 2 (180deg=1.85) USER MOD Single : A 7 SER OG : rot 180:sc= 0.071 USER MOD Single : A 10 SER OG : rot -103:sc= 1.19 USER MOD Single : A 16 SER OG : rot 180:sc= 0.138 USER MOD Single : A 21 ASN : amide:sc= 0.994 K(o=0.99,f=-0.12) USER MOD Single : A 24 SER OG : rot 47:sc= 1.26 USER MOD Single : A 25 GLN : amide:sc= -0.685 X(o=-0.68,f=-1.1) USER MOD Single : A 28 SER OG : rot -103:sc= 1.12 USER MOD Single : A 36 THR OG1 : rot 56:sc= 1.26 USER MOD Single : A 54 GLN : amide:sc= 1.05 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.651 3.853 9.856 1.00 0.00 N ATOM 2 CA ALA A 1 -3.779 3.336 8.796 1.00 0.00 C ATOM 3 C ALA A 1 -3.657 1.825 8.946 1.00 0.00 C ATOM 4 O ALA A 1 -3.840 1.304 10.047 1.00 0.00 O ATOM 5 CB ALA A 1 -2.397 3.998 8.847 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.672 4.892 9.812 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.614 3.482 9.726 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.287 3.553 10.783 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.218 3.572 7.827 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.771 3.596 8.050 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.504 5.075 8.716 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.931 3.795 9.811 1.00 0.00 H new ATOM 6 N TYR A 2 -3.332 1.140 7.853 1.00 0.00 N ATOM 7 CA TYR A 2 -2.896 -0.251 7.851 1.00 0.00 C ATOM 8 C TYR A 2 -1.378 -0.238 7.955 1.00 0.00 C ATOM 9 O TYR A 2 -0.789 0.787 8.301 1.00 0.00 O ATOM 10 CB TYR A 2 -3.425 -0.932 6.577 1.00 0.00 C ATOM 11 CG TYR A 2 -4.869 -0.607 6.217 1.00 0.00 C ATOM 12 CD1 TYR A 2 -5.825 -0.393 7.229 1.00 0.00 C ATOM 13 CD2 TYR A 2 -5.204 -0.310 4.882 1.00 0.00 C ATOM 14 CE1 TYR A 2 -6.991 0.337 6.945 1.00 0.00 C ATOM 15 CE2 TYR A 2 -6.420 0.330 4.587 1.00 0.00 C ATOM 16 CZ TYR A 2 -7.255 0.759 5.631 1.00 0.00 C ATOM 17 OH TYR A 2 -8.267 1.636 5.374 1.00 0.00 O ATOM 0 H TYR A 2 -3.366 1.549 6.919 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.288 -0.826 8.690 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -2.786 -0.647 5.741 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -3.332 -2.011 6.696 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -5.662 -0.789 8.220 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.526 -0.574 4.084 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.685 0.574 7.737 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.711 0.491 3.560 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.599 2.009 6.217 1.00 0.00 H new ATOM 18 N LYS A 3 -0.737 -1.346 7.595 1.00 0.00 N ATOM 19 CA LYS A 3 0.508 -1.181 6.872 1.00 0.00 C ATOM 20 C LYS A 3 0.253 -1.891 5.564 1.00 0.00 C ATOM 21 O LYS A 3 -0.834 -2.419 5.349 1.00 0.00 O ATOM 22 CB LYS A 3 1.736 -1.700 7.636 1.00 0.00 C ATOM 23 CG LYS A 3 1.662 -3.121 8.149 1.00 0.00 C ATOM 24 CD LYS A 3 3.065 -3.690 8.398 1.00 0.00 C ATOM 25 CE LYS A 3 3.035 -5.073 9.063 1.00 0.00 C ATOM 26 NZ LYS A 3 2.345 -5.053 10.367 1.00 0.00 N ATOM 0 H LYS A 3 -1.036 -2.304 7.778 1.00 0.00 H new ATOM 0 HA LYS A 3 0.768 -0.133 6.724 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.604 -1.618 6.982 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.913 -1.040 8.485 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.086 -3.148 9.074 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.136 -3.745 7.427 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.598 -3.759 7.450 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.625 -3.000 9.029 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.536 -5.781 8.401 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.056 -5.430 9.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.395 -5.997 10.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.804 -4.360 10.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.349 -4.787 10.229 1.00 0.00 H new ATOM 27 N ILE A 4 1.233 -1.917 4.689 1.00 0.00 N ATOM 28 CA ILE A 4 1.317 -3.006 3.752 1.00 0.00 C ATOM 29 C ILE A 4 2.030 -4.157 4.475 1.00 0.00 C ATOM 30 O ILE A 4 3.220 -4.060 4.770 1.00 0.00 O ATOM 31 CB ILE A 4 1.990 -2.500 2.476 1.00 0.00 C ATOM 32 CG1 ILE A 4 1.024 -1.631 1.675 1.00 0.00 C ATOM 33 CG2 ILE A 4 2.388 -3.687 1.623 1.00 0.00 C ATOM 34 CD1 ILE A 4 1.688 -0.827 0.557 1.00 0.00 C ATOM 0 H ILE A 4 1.966 -1.212 4.609 1.00 0.00 H new ATOM 0 HA ILE A 4 0.352 -3.391 3.424 1.00 0.00 H new ATOM 0 HB ILE A 4 2.865 -1.911 2.750 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.253 -2.268 1.241 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.523 -0.942 2.355 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.869 -3.334 0.711 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.082 -4.318 2.178 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.500 -4.264 1.365 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.934 -0.237 0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.439 -0.162 0.984 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.165 -1.509 -0.147 1.00 0.00 H new ATOM 35 N ALA A 5 1.310 -5.245 4.772 1.00 0.00 N ATOM 36 CA ALA A 5 1.926 -6.434 5.352 1.00 0.00 C ATOM 37 C ALA A 5 2.694 -7.250 4.310 1.00 0.00 C ATOM 38 O ALA A 5 2.522 -7.098 3.103 1.00 0.00 O ATOM 39 CB ALA A 5 0.837 -7.358 5.906 1.00 0.00 C ATOM 0 H ALA A 5 0.304 -5.322 4.619 1.00 0.00 H new ATOM 0 HA ALA A 5 2.609 -6.086 6.127 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.298 -8.246 6.339 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.270 -6.832 6.674 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.166 -7.654 5.099 1.00 0.00 H new ATOM 40 N ASP A 6 3.525 -8.163 4.822 1.00 0.00 N ATOM 41 CA ASP A 6 4.409 -9.052 4.078 1.00 0.00 C ATOM 42 C ASP A 6 3.734 -9.771 2.914 1.00 0.00 C ATOM 43 O ASP A 6 4.377 -10.042 1.902 1.00 0.00 O ATOM 44 CB ASP A 6 5.023 -10.046 5.071 1.00 0.00 C ATOM 45 CG ASP A 6 5.806 -11.149 4.374 1.00 0.00 C ATOM 46 OD1 ASP A 6 6.998 -10.907 4.091 1.00 0.00 O ATOM 47 OD2 ASP A 6 5.197 -12.221 4.169 1.00 0.00 O ATOM 0 H ASP A 6 3.599 -8.306 5.829 1.00 0.00 H new ATOM 0 HA ASP A 6 5.182 -8.444 3.607 1.00 0.00 H new ATOM 0 HB2 ASP A 6 5.682 -9.512 5.755 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.231 -10.491 5.673 1.00 0.00 H new ATOM 48 N SER A 7 2.423 -10.007 3.013 1.00 0.00 N ATOM 49 CA SER A 7 1.638 -10.571 1.925 1.00 0.00 C ATOM 50 C SER A 7 1.859 -9.853 0.578 1.00 0.00 C ATOM 51 O SER A 7 1.626 -10.452 -0.466 1.00 0.00 O ATOM 52 CB SER A 7 0.165 -10.525 2.343 1.00 0.00 C ATOM 53 OG SER A 7 0.056 -10.907 3.705 1.00 0.00 O ATOM 0 H SER A 7 1.880 -9.810 3.854 1.00 0.00 H new ATOM 0 HA SER A 7 1.962 -11.598 1.754 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.235 -9.521 2.201 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.425 -11.194 1.717 1.00 0.00 H new ATOM 0 HG SER A 7 -0.885 -10.878 3.979 1.00 0.00 H new ATOM 54 N CYS A 8 2.272 -8.580 0.621 1.00 0.00 N ATOM 55 CA CYS A 8 2.442 -7.666 -0.507 1.00 0.00 C ATOM 56 C CYS A 8 3.160 -8.273 -1.728 1.00 0.00 C ATOM 57 O CYS A 8 2.511 -8.543 -2.730 1.00 0.00 O ATOM 58 CB CYS A 8 3.100 -6.424 0.043 1.00 0.00 C ATOM 59 SG CYS A 8 3.477 -5.135 -1.204 1.00 0.00 S ATOM 0 H CYS A 8 2.512 -8.135 1.507 1.00 0.00 H new ATOM 0 HA CYS A 8 1.469 -7.423 -0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.450 -5.993 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.027 -6.711 0.540 1.00 0.00 H new ATOM 60 N VAL A 9 4.479 -8.488 -1.670 1.00 0.00 N ATOM 61 CA VAL A 9 5.359 -8.588 -2.845 1.00 0.00 C ATOM 62 C VAL A 9 5.436 -7.240 -3.566 1.00 0.00 C ATOM 63 O VAL A 9 4.440 -6.539 -3.678 1.00 0.00 O ATOM 64 CB VAL A 9 5.062 -9.746 -3.842 1.00 0.00 C ATOM 65 CG1 VAL A 9 4.190 -10.890 -3.319 1.00 0.00 C ATOM 66 CG2 VAL A 9 4.472 -9.321 -5.197 1.00 0.00 C ATOM 0 H VAL A 9 4.977 -8.600 -0.787 1.00 0.00 H new ATOM 0 HA VAL A 9 6.331 -8.858 -2.433 1.00 0.00 H new ATOM 0 HB VAL A 9 6.080 -10.110 -3.977 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.055 -11.633 -4.105 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.675 -11.354 -2.460 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.218 -10.499 -3.019 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.304 -10.204 -5.814 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.525 -8.805 -5.036 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.168 -8.652 -5.703 1.00 0.00 H new ATOM 67 N SER A 10 6.604 -6.891 -4.111 1.00 0.00 N ATOM 68 CA SER A 10 6.881 -5.653 -4.833 1.00 0.00 C ATOM 69 C SER A 10 6.097 -5.535 -6.159 1.00 0.00 C ATOM 70 O SER A 10 6.696 -5.362 -7.219 1.00 0.00 O ATOM 71 CB SER A 10 8.406 -5.625 -5.061 1.00 0.00 C ATOM 72 OG SER A 10 9.073 -6.414 -4.083 1.00 0.00 O ATOM 0 H SER A 10 7.422 -7.498 -4.056 1.00 0.00 H new ATOM 0 HA SER A 10 6.549 -4.794 -4.250 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.637 -6.000 -6.058 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.767 -4.598 -5.015 1.00 0.00 H new ATOM 0 HG SER A 10 9.482 -5.827 -3.413 1.00 0.00 H new ATOM 73 N CYS A 11 4.767 -5.632 -6.118 1.00 0.00 N ATOM 74 CA CYS A 11 3.888 -5.568 -7.273 1.00 0.00 C ATOM 75 C CYS A 11 3.671 -4.094 -7.646 1.00 0.00 C ATOM 76 O CYS A 11 3.942 -3.209 -6.843 1.00 0.00 O ATOM 77 CB CYS A 11 2.628 -6.384 -7.026 1.00 0.00 C ATOM 78 SG CYS A 11 1.112 -5.379 -6.973 1.00 0.00 S ATOM 0 H CYS A 11 4.259 -5.762 -5.243 1.00 0.00 H new ATOM 0 HA CYS A 11 4.336 -6.034 -8.151 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.530 -7.134 -7.811 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.731 -6.921 -6.083 1.00 0.00 H new ATOM 79 N GLY A 12 3.274 -3.800 -8.889 1.00 0.00 N ATOM 80 CA GLY A 12 3.228 -2.429 -9.391 1.00 0.00 C ATOM 81 C GLY A 12 1.809 -1.867 -9.461 1.00 0.00 C ATOM 82 O GLY A 12 1.538 -1.039 -10.326 1.00 0.00 O ATOM 0 H GLY A 12 2.978 -4.502 -9.568 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.834 -1.792 -8.747 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.675 -2.396 -10.384 1.00 0.00 H new ATOM 83 N ALA A 13 0.900 -2.326 -8.595 1.00 0.00 N ATOM 84 CA ALA A 13 -0.521 -2.020 -8.723 1.00 0.00 C ATOM 85 C ALA A 13 -0.940 -0.780 -7.928 1.00 0.00 C ATOM 86 O ALA A 13 -1.508 0.131 -8.519 1.00 0.00 O ATOM 87 CB ALA A 13 -1.363 -3.249 -8.380 1.00 0.00 C ATOM 0 H ALA A 13 1.129 -2.914 -7.794 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.708 -1.764 -9.766 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.421 -3.005 -8.480 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.112 -4.063 -9.060 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.157 -3.557 -7.355 1.00 0.00 H new ATOM 88 N CYS A 14 -0.715 -0.740 -6.605 1.00 0.00 N ATOM 89 CA CYS A 14 -1.255 0.338 -5.772 1.00 0.00 C ATOM 90 C CYS A 14 -0.518 1.681 -5.982 1.00 0.00 C ATOM 91 O CYS A 14 -0.935 2.451 -6.844 1.00 0.00 O ATOM 92 CB CYS A 14 -1.524 -0.088 -4.339 1.00 0.00 C ATOM 93 SG CYS A 14 -0.075 -0.518 -3.318 1.00 0.00 S ATOM 0 H CYS A 14 -0.168 -1.435 -6.097 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.260 0.560 -6.132 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.062 0.719 -3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.191 -0.950 -4.361 1.00 0.00 H new ATOM 94 N ALA A 15 0.541 2.009 -5.227 1.00 0.00 N ATOM 95 CA ALA A 15 1.184 3.328 -5.186 1.00 0.00 C ATOM 96 C ALA A 15 0.220 4.500 -5.419 1.00 0.00 C ATOM 97 O ALA A 15 -0.477 4.919 -4.495 1.00 0.00 O ATOM 98 CB ALA A 15 2.410 3.364 -6.108 1.00 0.00 C ATOM 0 H ALA A 15 0.989 1.336 -4.605 1.00 0.00 H new ATOM 0 HA ALA A 15 1.533 3.474 -4.164 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.871 4.351 -6.062 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.130 2.612 -5.786 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.101 3.155 -7.132 1.00 0.00 H new ATOM 99 N SER A 16 0.180 5.022 -6.648 1.00 0.00 N ATOM 100 CA SER A 16 -0.665 6.112 -7.107 1.00 0.00 C ATOM 101 C SER A 16 -2.131 5.969 -6.683 1.00 0.00 C ATOM 102 O SER A 16 -2.809 6.970 -6.470 1.00 0.00 O ATOM 103 CB SER A 16 -0.555 6.155 -8.633 1.00 0.00 C ATOM 104 OG SER A 16 0.790 5.903 -9.012 1.00 0.00 O ATOM 0 H SER A 16 0.779 4.666 -7.393 1.00 0.00 H new ATOM 0 HA SER A 16 -0.320 7.038 -6.647 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.216 5.411 -9.078 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.874 7.129 -9.005 1.00 0.00 H new ATOM 0 HG SER A 16 0.865 5.928 -9.989 1.00 0.00 H new ATOM 105 N GLU A 17 -2.617 4.730 -6.574 1.00 0.00 N ATOM 106 CA GLU A 17 -3.940 4.401 -6.063 1.00 0.00 C ATOM 107 C GLU A 17 -4.243 5.070 -4.722 1.00 0.00 C ATOM 108 O GLU A 17 -5.398 5.385 -4.435 1.00 0.00 O ATOM 109 CB GLU A 17 -4.024 2.876 -5.949 1.00 0.00 C ATOM 110 CG GLU A 17 -4.259 2.277 -7.340 1.00 0.00 C ATOM 111 CD GLU A 17 -5.647 2.600 -7.899 1.00 0.00 C ATOM 112 OE1 GLU A 17 -6.545 2.906 -7.081 1.00 0.00 O ATOM 113 OE2 GLU A 17 -5.784 2.540 -9.139 1.00 0.00 O ATOM 0 H GLU A 17 -2.081 3.907 -6.848 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.693 4.782 -6.753 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.103 2.480 -5.521 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.835 2.594 -5.277 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.500 2.653 -8.026 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.135 1.195 -7.290 1.00 0.00 H new ATOM 114 N CYS A 18 -3.234 5.277 -3.874 1.00 0.00 N ATOM 115 CA CYS A 18 -3.461 5.952 -2.608 1.00 0.00 C ATOM 116 C CYS A 18 -3.906 7.401 -2.844 1.00 0.00 C ATOM 117 O CYS A 18 -3.158 8.151 -3.469 1.00 0.00 O ATOM 118 CB CYS A 18 -2.228 5.902 -1.751 1.00 0.00 C ATOM 119 SG CYS A 18 -2.549 6.835 -0.230 1.00 0.00 S ATOM 0 H CYS A 18 -2.270 4.990 -4.042 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.260 5.433 -2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.972 4.869 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.378 6.327 -2.284 1.00 0.00 H new ATOM 120 N PRO A 19 -5.078 7.842 -2.347 1.00 0.00 N ATOM 121 CA PRO A 19 -5.510 9.227 -2.447 1.00 0.00 C ATOM 122 C PRO A 19 -4.458 10.231 -1.967 1.00 0.00 C ATOM 123 O PRO A 19 -4.372 11.321 -2.528 1.00 0.00 O ATOM 124 CB PRO A 19 -6.790 9.332 -1.614 1.00 0.00 C ATOM 125 CG PRO A 19 -7.363 7.921 -1.698 1.00 0.00 C ATOM 126 CD PRO A 19 -6.100 7.064 -1.664 1.00 0.00 C ATOM 0 HA PRO A 19 -5.677 9.485 -3.493 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.580 9.623 -0.585 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.478 10.073 -2.021 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -8.029 7.700 -0.863 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.936 7.767 -2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.804 6.843 -0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.262 6.108 -2.162 1.00 0.00 H new ATOM 127 N VAL A 20 -3.674 9.886 -0.936 1.00 0.00 N ATOM 128 CA VAL A 20 -2.628 10.774 -0.424 1.00 0.00 C ATOM 129 C VAL A 20 -1.255 10.414 -1.023 1.00 0.00 C ATOM 130 O VAL A 20 -0.247 11.028 -0.684 1.00 0.00 O ATOM 131 CB VAL A 20 -2.715 10.856 1.118 1.00 0.00 C ATOM 132 CG1 VAL A 20 -2.569 9.504 1.819 1.00 0.00 C ATOM 133 CG2 VAL A 20 -1.738 11.864 1.737 1.00 0.00 C ATOM 0 H VAL A 20 -3.747 8.997 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.785 11.799 -0.761 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.729 11.216 1.292 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.641 9.644 2.898 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.362 8.834 1.486 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.600 9.069 1.573 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.856 11.867 2.821 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.716 11.582 1.484 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.947 12.860 1.347 1.00 0.00 H new ATOM 134 N ASN A 21 -1.218 9.467 -1.971 1.00 0.00 N ATOM 135 CA ASN A 21 -0.039 9.055 -2.727 1.00 0.00 C ATOM 136 C ASN A 21 1.127 8.736 -1.787 1.00 0.00 C ATOM 137 O ASN A 21 2.274 9.091 -2.053 1.00 0.00 O ATOM 138 CB ASN A 21 0.298 10.120 -3.784 1.00 0.00 C ATOM 139 CG ASN A 21 1.085 9.557 -4.968 1.00 0.00 C ATOM 140 OD1 ASN A 21 0.589 9.522 -6.090 1.00 0.00 O ATOM 141 ND2 ASN A 21 2.323 9.125 -4.755 1.00 0.00 N ATOM 0 H ASN A 21 -2.052 8.946 -2.240 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.248 8.130 -3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.627 10.567 -4.149 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.876 10.918 -3.317 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.875 8.758 -5.530 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.721 9.161 -3.817 1.00 0.00 H new ATOM 142 N ALA A 22 0.826 8.067 -0.671 1.00 0.00 N ATOM 143 CA ALA A 22 1.749 7.892 0.441 1.00 0.00 C ATOM 144 C ALA A 22 2.172 6.427 0.544 1.00 0.00 C ATOM 145 O ALA A 22 2.154 5.825 1.619 1.00 0.00 O ATOM 146 CB ALA A 22 1.054 8.398 1.701 1.00 0.00 C ATOM 0 H ALA A 22 -0.081 7.627 -0.517 1.00 0.00 H new ATOM 0 HA ALA A 22 2.666 8.463 0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.720 8.281 2.556 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.801 9.451 1.579 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.143 7.824 1.870 1.00 0.00 H new ATOM 147 N ILE A 23 2.500 5.857 -0.618 1.00 0.00 N ATOM 148 CA ILE A 23 2.914 4.479 -0.818 1.00 0.00 C ATOM 149 C ILE A 23 4.010 4.507 -1.883 1.00 0.00 C ATOM 150 O ILE A 23 3.973 5.370 -2.761 1.00 0.00 O ATOM 151 CB ILE A 23 1.715 3.624 -1.287 1.00 0.00 C ATOM 152 CG1 ILE A 23 0.628 3.513 -0.206 1.00 0.00 C ATOM 153 CG2 ILE A 23 2.166 2.221 -1.733 1.00 0.00 C ATOM 154 CD1 ILE A 23 -0.557 2.646 -0.651 1.00 0.00 C ATOM 0 H ILE A 23 2.480 6.382 -1.492 1.00 0.00 H new ATOM 0 HA ILE A 23 3.283 4.035 0.107 1.00 0.00 H new ATOM 0 HB ILE A 23 1.282 4.139 -2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.063 3.091 0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.269 4.511 0.048 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.299 1.646 -2.057 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.871 2.311 -2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.648 1.712 -0.899 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.296 2.601 0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.012 3.081 -1.541 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.206 1.639 -0.878 1.00 0.00 H new ATOM 155 N SER A 24 4.948 3.555 -1.834 1.00 0.00 N ATOM 156 CA SER A 24 5.883 3.197 -2.876 1.00 0.00 C ATOM 157 C SER A 24 6.614 1.924 -2.454 1.00 0.00 C ATOM 158 O SER A 24 6.430 1.464 -1.326 1.00 0.00 O ATOM 159 CB SER A 24 6.861 4.342 -3.197 1.00 0.00 C ATOM 160 OG SER A 24 6.292 5.250 -4.117 1.00 0.00 O ATOM 0 H SER A 24 5.072 2.981 -1.000 1.00 0.00 H new ATOM 0 HA SER A 24 5.336 3.012 -3.800 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.126 4.867 -2.279 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.784 3.933 -3.608 1.00 0.00 H new ATOM 0 HG SER A 24 5.380 5.472 -3.836 1.00 0.00 H new ATOM 161 N GLN A 25 7.447 1.368 -3.341 1.00 0.00 N ATOM 162 CA GLN A 25 8.390 0.321 -3.006 1.00 0.00 C ATOM 163 C GLN A 25 9.307 0.886 -1.918 1.00 0.00 C ATOM 164 O GLN A 25 9.905 1.941 -2.123 1.00 0.00 O ATOM 165 CB GLN A 25 9.137 -0.043 -4.296 1.00 0.00 C ATOM 166 CG GLN A 25 9.877 -1.393 -4.247 1.00 0.00 C ATOM 167 CD GLN A 25 10.802 -1.545 -3.047 1.00 0.00 C ATOM 168 OE1 GLN A 25 10.653 -2.464 -2.254 1.00 0.00 O ATOM 169 NE2 GLN A 25 11.730 -0.616 -2.869 1.00 0.00 N ATOM 0 H GLN A 25 7.477 1.644 -4.323 1.00 0.00 H new ATOM 0 HA GLN A 25 7.928 -0.588 -2.622 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.424 -0.064 -5.120 1.00 0.00 H new ATOM 0 HB3 GLN A 25 9.858 0.744 -4.518 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.143 -2.199 -4.232 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.460 -1.510 -5.160 1.00 0.00 H new ATOM 0 HE21 GLN A 25 11.832 0.139 -3.547 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.342 -0.656 -2.054 1.00 0.00 H new ATOM 170 N GLY A 26 9.387 0.208 -0.774 1.00 0.00 N ATOM 171 CA GLY A 26 10.193 0.640 0.355 1.00 0.00 C ATOM 172 C GLY A 26 11.487 -0.159 0.431 1.00 0.00 C ATOM 173 O GLY A 26 12.455 0.142 -0.267 1.00 0.00 O ATOM 0 H GLY A 26 8.887 -0.665 -0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.421 1.702 0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.629 0.516 1.279 1.00 0.00 H new ATOM 174 N ASP A 27 11.503 -1.176 1.289 1.00 0.00 N ATOM 175 CA ASP A 27 12.691 -1.893 1.725 1.00 0.00 C ATOM 176 C ASP A 27 12.806 -3.188 0.925 1.00 0.00 C ATOM 177 O ASP A 27 13.879 -3.538 0.438 1.00 0.00 O ATOM 178 CB ASP A 27 12.536 -2.196 3.228 1.00 0.00 C ATOM 179 CG ASP A 27 11.345 -3.112 3.493 1.00 0.00 C ATOM 180 OD1 ASP A 27 10.265 -2.788 2.949 1.00 0.00 O ATOM 181 OD2 ASP A 27 11.551 -4.206 4.056 1.00 0.00 O ATOM 0 H ASP A 27 10.649 -1.536 1.716 1.00 0.00 H new ATOM 0 HA ASP A 27 13.592 -1.302 1.563 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.447 -2.664 3.602 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.408 -1.263 3.777 1.00 0.00 H new ATOM 182 N SER A 28 11.683 -3.893 0.811 1.00 0.00 N ATOM 183 CA SER A 28 11.552 -5.196 0.200 1.00 0.00 C ATOM 184 C SER A 28 10.323 -5.153 -0.698 1.00 0.00 C ATOM 185 O SER A 28 10.400 -5.438 -1.894 1.00 0.00 O ATOM 186 CB SER A 28 11.405 -6.236 1.320 1.00 0.00 C ATOM 187 OG SER A 28 10.403 -5.845 2.245 1.00 0.00 O ATOM 0 H SER A 28 10.793 -3.542 1.166 1.00 0.00 H new ATOM 0 HA SER A 28 12.420 -5.466 -0.401 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.151 -7.205 0.891 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.357 -6.356 1.838 1.00 0.00 H new ATOM 0 HG SER A 28 10.826 -5.498 3.058 1.00 0.00 H new ATOM 188 N ILE A 29 9.184 -4.806 -0.095 1.00 0.00 N ATOM 189 CA ILE A 29 7.901 -4.692 -0.769 1.00 0.00 C ATOM 190 C ILE A 29 7.399 -3.248 -0.726 1.00 0.00 C ATOM 191 O ILE A 29 8.179 -2.330 -0.464 1.00 0.00 O ATOM 192 CB ILE A 29 6.929 -5.688 -0.121 1.00 0.00 C ATOM 193 CG1 ILE A 29 6.479 -5.185 1.273 1.00 0.00 C ATOM 194 CG2 ILE A 29 7.548 -7.095 -0.135 1.00 0.00 C ATOM 195 CD1 ILE A 29 6.721 -6.165 2.414 1.00 0.00 C ATOM 0 H ILE A 29 9.133 -4.592 0.901 1.00 0.00 H new ATOM 0 HA ILE A 29 7.992 -4.943 -1.826 1.00 0.00 H new ATOM 0 HB ILE A 29 6.008 -5.760 -0.700 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.002 -4.255 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.415 -4.951 1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.857 -7.801 0.325 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.743 -7.397 -1.164 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.484 -7.086 0.424 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.375 -5.726 3.350 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.175 -7.089 2.222 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.787 -6.382 2.487 1.00 0.00 H new ATOM 196 N PHE A 30 6.105 -3.017 -0.978 1.00 0.00 N ATOM 197 CA PHE A 30 5.599 -1.654 -0.878 1.00 0.00 C ATOM 198 C PHE A 30 5.385 -1.288 0.589 1.00 0.00 C ATOM 199 O PHE A 30 4.949 -2.118 1.378 1.00 0.00 O ATOM 200 CB PHE A 30 4.362 -1.431 -1.753 1.00 0.00 C ATOM 201 CG PHE A 30 4.651 -1.137 -3.217 1.00 0.00 C ATOM 202 CD1 PHE A 30 5.709 -1.775 -3.893 1.00 0.00 C ATOM 203 CD2 PHE A 30 3.782 -0.295 -3.937 1.00 0.00 C ATOM 204 CE1 PHE A 30 5.947 -1.512 -5.250 1.00 0.00 C ATOM 205 CE2 PHE A 30 4.002 -0.055 -5.303 1.00 0.00 C ATOM 206 CZ PHE A 30 5.117 -0.616 -5.946 1.00 0.00 C ATOM 0 H PHE A 30 5.420 -3.725 -1.241 1.00 0.00 H new ATOM 0 HA PHE A 30 6.347 -0.969 -1.277 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.730 -2.317 -1.694 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.788 -0.602 -1.339 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.341 -2.472 -3.363 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.944 0.168 -3.437 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.767 -1.997 -5.759 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.312 0.562 -5.860 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.336 -0.360 -6.972 1.00 0.00 H new ATOM 207 N VAL A 31 5.730 -0.055 0.962 1.00 0.00 N ATOM 208 CA VAL A 31 5.571 0.511 2.268 1.00 0.00 C ATOM 209 C VAL A 31 4.518 1.619 2.168 1.00 0.00 C ATOM 210 O VAL A 31 4.312 2.158 1.081 1.00 0.00 O ATOM 211 CB VAL A 31 6.962 1.022 2.664 1.00 0.00 C ATOM 212 CG1 VAL A 31 7.443 2.267 1.901 1.00 0.00 C ATOM 213 CG2 VAL A 31 6.961 1.331 4.140 1.00 0.00 C ATOM 0 H VAL A 31 6.153 0.602 0.306 1.00 0.00 H new ATOM 0 HA VAL A 31 5.222 -0.188 3.028 1.00 0.00 H new ATOM 0 HB VAL A 31 7.658 0.225 2.402 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.435 2.549 2.253 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.486 2.046 0.834 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.749 3.090 2.074 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.945 1.696 4.436 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.212 2.094 4.351 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.725 0.427 4.701 1.00 0.00 H new ATOM 214 N ILE A 32 3.866 1.954 3.286 1.00 0.00 N ATOM 215 CA ILE A 32 2.971 3.099 3.409 1.00 0.00 C ATOM 216 C ILE A 32 3.624 4.067 4.385 1.00 0.00 C ATOM 217 O ILE A 32 4.155 3.616 5.404 1.00 0.00 O ATOM 218 CB ILE A 32 1.612 2.689 4.010 1.00 0.00 C ATOM 219 CG1 ILE A 32 1.053 1.383 3.435 1.00 0.00 C ATOM 220 CG2 ILE A 32 0.597 3.826 3.835 1.00 0.00 C ATOM 221 CD1 ILE A 32 -0.293 1.030 4.077 1.00 0.00 C ATOM 0 H ILE A 32 3.951 1.419 4.151 1.00 0.00 H new ATOM 0 HA ILE A 32 2.803 3.531 2.423 1.00 0.00 H new ATOM 0 HB ILE A 32 1.786 2.502 5.070 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.931 1.480 2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.764 0.574 3.604 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.360 3.528 4.262 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.960 4.719 4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.470 4.040 2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.667 0.099 3.650 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.163 0.910 5.153 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.008 1.830 3.885 1.00 0.00 H new ATOM 222 N ASP A 33 3.518 5.380 4.173 1.00 0.00 N ATOM 223 CA ASP A 33 3.773 6.324 5.219 1.00 0.00 C ATOM 224 C ASP A 33 2.575 6.254 6.169 1.00 0.00 C ATOM 225 O ASP A 33 1.671 7.080 6.092 1.00 0.00 O ATOM 226 CB ASP A 33 3.869 7.683 4.543 1.00 0.00 C ATOM 227 CG ASP A 33 4.933 7.756 3.456 1.00 0.00 C ATOM 228 OD1 ASP A 33 6.124 7.812 3.829 1.00 0.00 O ATOM 229 OD2 ASP A 33 4.531 7.739 2.273 1.00 0.00 O ATOM 0 H ASP A 33 3.256 5.797 3.280 1.00 0.00 H new ATOM 0 HA ASP A 33 4.686 6.132 5.783 1.00 0.00 H new ATOM 0 HB2 ASP A 33 2.901 7.931 4.108 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.082 8.440 5.298 1.00 0.00 H new ATOM 230 N ALA A 34 2.516 5.240 7.033 1.00 0.00 N ATOM 231 CA ALA A 34 1.364 4.998 7.906 1.00 0.00 C ATOM 232 C ALA A 34 0.990 6.218 8.758 1.00 0.00 C ATOM 233 O ALA A 34 -0.181 6.433 9.052 1.00 0.00 O ATOM 234 CB ALA A 34 1.662 3.790 8.795 1.00 0.00 C ATOM 0 H ALA A 34 3.268 4.560 7.148 1.00 0.00 H new ATOM 0 HA ALA A 34 0.500 4.798 7.272 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.811 3.601 9.449 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.842 2.915 8.171 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.546 3.992 9.399 1.00 0.00 H new ATOM 235 N ASP A 35 1.993 7.021 9.124 1.00 0.00 N ATOM 236 CA ASP A 35 1.884 8.361 9.666 1.00 0.00 C ATOM 237 C ASP A 35 0.827 9.195 8.939 1.00 0.00 C ATOM 238 O ASP A 35 -0.025 9.850 9.535 1.00 0.00 O ATOM 239 CB ASP A 35 3.270 8.955 9.407 1.00 0.00 C ATOM 240 CG ASP A 35 3.317 10.448 9.689 1.00 0.00 C ATOM 241 OD1 ASP A 35 3.036 11.193 8.723 1.00 0.00 O ATOM 242 OD2 ASP A 35 3.632 10.805 10.844 1.00 0.00 O ATOM 0 H ASP A 35 2.965 6.723 9.040 1.00 0.00 H new ATOM 0 HA ASP A 35 1.585 8.352 10.714 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.004 8.446 10.031 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.553 8.774 8.370 1.00 0.00 H new ATOM 243 N THR A 36 0.958 9.160 7.619 1.00 0.00 N ATOM 244 CA THR A 36 0.331 10.030 6.646 1.00 0.00 C ATOM 245 C THR A 36 -0.911 9.374 6.028 1.00 0.00 C ATOM 246 O THR A 36 -1.855 10.084 5.679 1.00 0.00 O ATOM 247 CB THR A 36 1.424 10.421 5.641 1.00 0.00 C ATOM 248 OG1 THR A 36 2.217 11.458 6.190 1.00 0.00 O ATOM 249 CG2 THR A 36 0.862 10.878 4.301 1.00 0.00 C ATOM 0 H THR A 36 1.555 8.465 7.171 1.00 0.00 H new ATOM 0 HA THR A 36 -0.063 10.940 7.099 1.00 0.00 H new ATOM 0 HB THR A 36 2.022 9.529 5.455 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.578 11.171 7.055 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.682 11.141 3.633 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.277 10.072 3.858 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.224 11.749 4.452 1.00 0.00 H new ATOM 250 N CYS A 37 -0.947 8.042 5.891 1.00 0.00 N ATOM 251 CA CYS A 37 -2.180 7.336 5.528 1.00 0.00 C ATOM 252 C CYS A 37 -3.337 7.785 6.434 1.00 0.00 C ATOM 253 O CYS A 37 -3.300 7.595 7.649 1.00 0.00 O ATOM 254 CB CYS A 37 -1.979 5.851 5.643 1.00 0.00 C ATOM 255 SG CYS A 37 -3.555 4.947 5.568 1.00 0.00 S ATOM 0 H CYS A 37 -0.139 7.435 6.026 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.430 7.578 4.495 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.326 5.510 4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.475 5.624 6.582 1.00 0.00 H new ATOM 256 N ILE A 38 -4.366 8.401 5.841 1.00 0.00 N ATOM 257 CA ILE A 38 -5.520 8.901 6.582 1.00 0.00 C ATOM 258 C ILE A 38 -6.416 7.763 7.092 1.00 0.00 C ATOM 259 O ILE A 38 -7.228 7.990 7.986 1.00 0.00 O ATOM 260 CB ILE A 38 -6.308 9.915 5.730 1.00 0.00 C ATOM 261 CG1 ILE A 38 -6.897 9.286 4.453 1.00 0.00 C ATOM 262 CG2 ILE A 38 -5.413 11.115 5.383 1.00 0.00 C ATOM 263 CD1 ILE A 38 -7.971 10.167 3.807 1.00 0.00 C ATOM 0 H ILE A 38 -4.418 8.565 4.836 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.150 9.418 7.467 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.154 10.254 6.327 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -6.096 9.110 3.735 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -7.326 8.314 4.695 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.977 11.827 4.781 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.081 11.599 6.302 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.545 10.771 4.820 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -8.353 9.677 2.911 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -8.788 10.321 4.512 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -7.538 11.130 3.537 1.00 0.00 H new ATOM 264 N ASP A 39 -6.260 6.565 6.511 1.00 0.00 N ATOM 265 CA ASP A 39 -7.119 5.394 6.629 1.00 0.00 C ATOM 266 C ASP A 39 -8.360 5.614 5.765 1.00 0.00 C ATOM 267 O ASP A 39 -9.063 6.608 5.949 1.00 0.00 O ATOM 268 CB ASP A 39 -7.460 5.065 8.087 1.00 0.00 C ATOM 269 CG ASP A 39 -7.730 3.582 8.250 1.00 0.00 C ATOM 270 OD1 ASP A 39 -8.607 3.069 7.523 1.00 0.00 O ATOM 271 OD2 ASP A 39 -6.998 2.976 9.065 1.00 0.00 O ATOM 0 H ASP A 39 -5.464 6.383 5.899 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.586 4.516 6.264 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.636 5.364 8.735 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.334 5.636 8.399 1.00 0.00 H new ATOM 272 N CYS A 40 -8.593 4.763 4.759 1.00 0.00 N ATOM 273 CA CYS A 40 -9.610 5.045 3.749 1.00 0.00 C ATOM 274 C CYS A 40 -10.162 3.784 3.078 1.00 0.00 C ATOM 275 O CYS A 40 -11.380 3.624 2.997 1.00 0.00 O ATOM 276 CB CYS A 40 -9.152 6.112 2.776 1.00 0.00 C ATOM 277 SG CYS A 40 -8.248 5.493 1.329 1.00 0.00 S ATOM 0 H CYS A 40 -8.095 3.883 4.626 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.469 5.465 4.273 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.025 6.666 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.516 6.819 3.308 1.00 0.00 H new ATOM 278 N GLY A 41 -9.293 2.872 2.634 1.00 0.00 N ATOM 279 CA GLY A 41 -9.662 1.566 2.113 1.00 0.00 C ATOM 280 C GLY A 41 -9.114 1.298 0.712 1.00 0.00 C ATOM 281 O GLY A 41 -8.907 0.133 0.375 1.00 0.00 O ATOM 0 H GLY A 41 -8.286 3.033 2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.297 0.795 2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.749 1.484 2.092 1.00 0.00 H new ATOM 282 N ASN A 42 -8.917 2.325 -0.129 1.00 0.00 N ATOM 283 CA ASN A 42 -8.728 2.089 -1.564 1.00 0.00 C ATOM 284 C ASN A 42 -7.614 1.082 -1.852 1.00 0.00 C ATOM 285 O ASN A 42 -7.829 0.120 -2.582 1.00 0.00 O ATOM 286 CB ASN A 42 -8.483 3.357 -2.393 1.00 0.00 C ATOM 287 CG ASN A 42 -8.382 2.966 -3.876 1.00 0.00 C ATOM 288 OD1 ASN A 42 -9.142 2.115 -4.336 1.00 0.00 O ATOM 289 ND2 ASN A 42 -7.438 3.536 -4.617 1.00 0.00 N ATOM 0 H ASN A 42 -8.885 3.305 0.153 1.00 0.00 H new ATOM 0 HA ASN A 42 -9.686 1.675 -1.879 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -9.296 4.068 -2.244 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -7.566 3.849 -2.069 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.328 3.271 -5.596 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.823 4.239 -4.207 1.00 0.00 H new ATOM 290 N CYS A 43 -6.434 1.289 -1.273 1.00 0.00 N ATOM 291 CA CYS A 43 -5.310 0.384 -1.465 1.00 0.00 C ATOM 292 C CYS A 43 -5.705 -1.056 -1.113 1.00 0.00 C ATOM 293 O CYS A 43 -5.459 -1.977 -1.894 1.00 0.00 O ATOM 294 CB CYS A 43 -4.080 0.847 -0.723 1.00 0.00 C ATOM 295 SG CYS A 43 -4.333 0.958 1.075 1.00 0.00 S ATOM 0 H CYS A 43 -6.233 2.082 -0.663 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.044 0.397 -2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.259 0.159 -0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.780 1.823 -1.103 1.00 0.00 H new ATOM 296 N ALA A 44 -6.365 -1.263 0.030 1.00 0.00 N ATOM 297 CA ALA A 44 -6.843 -2.580 0.428 1.00 0.00 C ATOM 298 C ALA A 44 -7.804 -3.132 -0.625 1.00 0.00 C ATOM 299 O ALA A 44 -7.722 -4.302 -0.989 1.00 0.00 O ATOM 300 CB ALA A 44 -7.497 -2.523 1.812 1.00 0.00 C ATOM 0 H ALA A 44 -6.580 -0.523 0.699 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.993 -3.258 0.496 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.847 -3.517 2.090 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.768 -2.177 2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.342 -1.835 1.787 1.00 0.00 H new ATOM 301 N ASN A 45 -8.701 -2.277 -1.123 1.00 0.00 N ATOM 302 CA ASN A 45 -9.615 -2.608 -2.208 1.00 0.00 C ATOM 303 C ASN A 45 -8.864 -3.073 -3.465 1.00 0.00 C ATOM 304 O ASN A 45 -9.202 -4.122 -4.008 1.00 0.00 O ATOM 305 CB ASN A 45 -10.586 -1.441 -2.467 1.00 0.00 C ATOM 306 CG ASN A 45 -11.029 -1.333 -3.924 1.00 0.00 C ATOM 307 OD1 ASN A 45 -11.846 -2.122 -4.385 1.00 0.00 O ATOM 308 ND2 ASN A 45 -10.517 -0.351 -4.664 1.00 0.00 N ATOM 0 H ASN A 45 -8.811 -1.324 -0.776 1.00 0.00 H new ATOM 0 HA ASN A 45 -10.222 -3.461 -1.906 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.466 -1.563 -1.836 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.108 -0.508 -2.170 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.803 -0.243 -5.637 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.839 0.293 -4.258 1.00 0.00 H new ATOM 309 N VAL A 46 -7.869 -2.321 -3.951 1.00 0.00 N ATOM 310 CA VAL A 46 -7.203 -2.695 -5.198 1.00 0.00 C ATOM 311 C VAL A 46 -6.347 -3.951 -5.030 1.00 0.00 C ATOM 312 O VAL A 46 -6.243 -4.750 -5.958 1.00 0.00 O ATOM 313 CB VAL A 46 -6.378 -1.554 -5.831 1.00 0.00 C ATOM 314 CG1 VAL A 46 -7.105 -0.213 -5.796 1.00 0.00 C ATOM 315 CG2 VAL A 46 -4.971 -1.366 -5.247 1.00 0.00 C ATOM 0 H VAL A 46 -7.516 -1.471 -3.511 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.010 -2.914 -5.897 1.00 0.00 H new ATOM 0 HB VAL A 46 -6.259 -1.886 -6.862 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.479 0.552 -6.254 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -8.042 -0.293 -6.347 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.314 0.061 -4.762 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.472 -0.542 -5.757 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.046 -1.142 -4.183 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.394 -2.280 -5.386 1.00 0.00 H new ATOM 316 N CYS A 47 -5.662 -4.073 -3.888 1.00 0.00 N ATOM 317 CA CYS A 47 -4.540 -4.992 -3.756 1.00 0.00 C ATOM 318 C CYS A 47 -4.899 -6.441 -4.126 1.00 0.00 C ATOM 319 O CYS A 47 -5.704 -7.058 -3.424 1.00 0.00 O ATOM 320 CB CYS A 47 -3.991 -4.951 -2.362 1.00 0.00 C ATOM 321 SG CYS A 47 -2.575 -6.077 -2.313 1.00 0.00 S ATOM 0 H CYS A 47 -5.870 -3.542 -3.042 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.784 -4.656 -4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.687 -3.938 -2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -4.749 -5.255 -1.640 1.00 0.00 H new ATOM 322 N PRO A 48 -4.284 -7.020 -5.178 1.00 0.00 N ATOM 323 CA PRO A 48 -4.506 -8.400 -5.592 1.00 0.00 C ATOM 324 C PRO A 48 -4.484 -9.404 -4.436 1.00 0.00 C ATOM 325 O PRO A 48 -5.249 -10.366 -4.438 1.00 0.00 O ATOM 326 CB PRO A 48 -3.388 -8.714 -6.593 1.00 0.00 C ATOM 327 CG PRO A 48 -3.045 -7.354 -7.195 1.00 0.00 C ATOM 328 CD PRO A 48 -3.281 -6.395 -6.031 1.00 0.00 C ATOM 0 HA PRO A 48 -5.503 -8.496 -6.022 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.525 -9.163 -6.101 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -3.721 -9.417 -7.357 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.014 -7.316 -7.546 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.681 -7.118 -8.048 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -2.357 -6.219 -5.479 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -3.627 -5.426 -6.391 1.00 0.00 H new ATOM 329 N VAL A 49 -3.577 -9.198 -3.478 1.00 0.00 N ATOM 330 CA VAL A 49 -3.317 -10.110 -2.371 1.00 0.00 C ATOM 331 C VAL A 49 -3.804 -9.545 -1.029 1.00 0.00 C ATOM 332 O VAL A 49 -3.517 -10.133 0.011 1.00 0.00 O ATOM 333 CB VAL A 49 -1.816 -10.460 -2.347 1.00 0.00 C ATOM 334 CG1 VAL A 49 -1.429 -11.315 -3.559 1.00 0.00 C ATOM 335 CG2 VAL A 49 -0.933 -9.207 -2.330 1.00 0.00 C ATOM 0 H VAL A 49 -2.988 -8.366 -3.454 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.888 -11.025 -2.526 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.648 -11.022 -1.428 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.365 -11.547 -3.516 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.003 -12.242 -3.549 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -1.644 -10.765 -4.475 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.116 -9.502 -2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.129 -8.612 -3.222 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.158 -8.615 -1.443 1.00 0.00 H new ATOM 336 N GLY A 50 -4.550 -8.432 -1.030 1.00 0.00 N ATOM 337 CA GLY A 50 -5.088 -7.821 0.183 1.00 0.00 C ATOM 338 C GLY A 50 -4.035 -7.651 1.284 1.00 0.00 C ATOM 339 O GLY A 50 -4.249 -8.044 2.429 1.00 0.00 O ATOM 0 H GLY A 50 -4.797 -7.930 -1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.509 -6.846 -0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -5.905 -8.435 0.561 1.00 0.00 H new ATOM 340 N ALA A 51 -2.899 -7.053 0.928 1.00 0.00 N ATOM 341 CA ALA A 51 -1.746 -6.820 1.781 1.00 0.00 C ATOM 342 C ALA A 51 -1.772 -5.488 2.539 1.00 0.00 C ATOM 343 O ALA A 51 -1.120 -5.417 3.578 1.00 0.00 O ATOM 344 CB ALA A 51 -0.470 -6.930 0.954 1.00 0.00 C ATOM 0 H ALA A 51 -2.756 -6.700 -0.018 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.778 -7.591 2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 51 0.395 -6.755 1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.403 -7.927 0.519 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.488 -6.187 0.157 1.00 0.00 H new ATOM 345 N PRO A 52 -2.465 -4.429 2.077 1.00 0.00 N ATOM 346 CA PRO A 52 -2.732 -3.245 2.878 1.00 0.00 C ATOM 347 C PRO A 52 -3.579 -3.638 4.091 1.00 0.00 C ATOM 348 O PRO A 52 -4.803 -3.527 4.091 1.00 0.00 O ATOM 349 CB PRO A 52 -3.393 -2.228 1.950 1.00 0.00 C ATOM 350 CG PRO A 52 -2.910 -2.675 0.573 1.00 0.00 C ATOM 351 CD PRO A 52 -2.890 -4.193 0.715 1.00 0.00 C ATOM 0 HA PRO A 52 -1.831 -2.790 3.289 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.480 -2.255 2.027 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.082 -1.208 2.178 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.583 -2.349 -0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -1.924 -2.275 0.338 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.875 -4.621 0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -2.203 -4.648 0.001 1.00 0.00 H new ATOM 352 N VAL A 53 -2.897 -4.160 5.107 1.00 0.00 N ATOM 353 CA VAL A 53 -3.388 -4.803 6.299 1.00 0.00 C ATOM 354 C VAL A 53 -2.210 -4.743 7.262 1.00 0.00 C ATOM 355 O VAL A 53 -1.054 -4.545 6.845 1.00 0.00 O ATOM 356 CB VAL A 53 -3.907 -6.245 6.114 1.00 0.00 C ATOM 357 CG1 VAL A 53 -5.000 -6.355 5.049 1.00 0.00 C ATOM 358 CG2 VAL A 53 -2.808 -7.284 5.870 1.00 0.00 C ATOM 0 H VAL A 53 -1.877 -4.134 5.104 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.279 -4.289 6.660 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.352 -6.486 7.079 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.324 -7.393 4.966 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -5.848 -5.732 5.333 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -4.608 -6.019 4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.259 -8.269 5.751 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -2.257 -7.025 4.966 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.125 -7.298 6.720 1.00 0.00 H new ATOM 359 N GLN A 54 -2.611 -4.826 8.531 1.00 0.00 N ATOM 360 CA GLN A 54 -2.347 -3.816 9.536 1.00 0.00 C ATOM 361 C GLN A 54 -1.064 -4.045 10.325 1.00 0.00 C ATOM 362 O GLN A 54 -0.357 -5.043 10.170 1.00 0.00 O ATOM 363 CB GLN A 54 -3.621 -3.678 10.397 1.00 0.00 C ATOM 364 CG GLN A 54 -3.732 -2.394 11.235 1.00 0.00 C ATOM 365 CD GLN A 54 -5.182 -1.968 11.441 1.00 0.00 C ATOM 366 OE1 GLN A 54 -6.030 -2.770 11.814 1.00 0.00 O ATOM 367 NE2 GLN A 54 -5.489 -0.702 11.167 1.00 0.00 N ATOM 0 H GLN A 54 -3.141 -5.620 8.889 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.139 -2.861 9.054 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.488 -3.735 9.739 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.675 -4.533 11.070 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -3.260 -2.552 12.205 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.185 -1.591 10.741 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -4.762 -0.056 10.858 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -6.451 -0.378 11.266 1.00 0.00 H new ATOM 368 N GLU A 55 -0.773 -3.055 11.158 1.00 0.00 N ATOM 369 CA GLU A 55 0.089 -3.197 12.319 1.00 0.00 C ATOM 370 C GLU A 55 -0.732 -3.843 13.435 1.00 0.00 C ATOM 371 O GLU A 55 -1.625 -3.145 13.964 1.00 0.00 O ATOM 372 CB GLU A 55 0.643 -1.830 12.750 1.00 0.00 C ATOM 373 CG GLU A 55 1.401 -1.065 11.648 1.00 0.00 C ATOM 374 CD GLU A 55 2.761 -1.654 11.283 1.00 0.00 C ATOM 375 OE1 GLU A 55 3.008 -2.836 11.614 1.00 0.00 O ATOM 376 OE2 GLU A 55 3.528 -0.931 10.619 1.00 0.00 O ATOM 377 OXT GLU A 55 -0.479 -5.036 13.704 1.00 0.00 O ATOM 0 H GLU A 55 -1.139 -2.110 11.041 1.00 0.00 H new ATOM 0 HA GLU A 55 0.947 -3.826 12.083 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -0.184 -1.212 13.099 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.312 -1.976 13.598 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.781 -1.036 10.752 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.542 -0.034 11.972 1.00 0.00 H new TER 378 GLU A 55 HETATM 379 FE1 SF4 A 56 1.722 -4.655 -2.481 1.00 0.00 FE HETATM 380 FE2 SF4 A 56 0.781 -4.712 -4.948 1.00 0.00 FE HETATM 381 FE3 SF4 A 56 0.244 -2.663 -3.401 1.00 0.00 FE HETATM 382 FE4 SF4 A 56 -0.844 -4.996 -2.947 1.00 0.00 FE HETATM 383 S1 SF4 A 56 -1.174 -3.716 -4.691 1.00 0.00 S HETATM 384 S2 SF4 A 56 0.055 -3.661 -1.430 1.00 0.00 S HETATM 385 S3 SF4 A 56 0.763 -6.348 -3.515 1.00 0.00 S HETATM 386 S4 SF4 A 56 2.229 -3.273 -4.144 1.00 0.00 S HETATM 387 FE1 SF4 A 57 -4.183 4.781 3.522 1.00 0.00 FE HETATM 388 FE2 SF4 A 57 -6.195 5.000 1.818 1.00 0.00 FE HETATM 389 FE3 SF4 A 57 -4.483 3.043 1.603 1.00 0.00 FE HETATM 390 FE4 SF4 A 57 -3.748 5.529 1.058 1.00 0.00 FE HETATM 391 S1 SF4 A 57 -5.226 4.289 -0.007 1.00 0.00 S HETATM 392 S2 SF4 A 57 -2.595 4.033 2.207 1.00 0.00 S HETATM 393 S3 SF4 A 57 -4.917 6.643 2.577 1.00 0.00 S HETATM 394 S4 SF4 A 57 -5.871 3.385 3.269 1.00 0.00 S