USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 338 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 25 CYS SG : rot -113:sc= -7.84! USER MOD Set 1.2: A 36 CYS SG : rot -161:sc= -10.2! USER MOD Set 2.1: A 8 CYS SG : rot 65:sc= -3.68! USER MOD Set 2.2: A 31 CYS SG : rot -107:sc= -11.6! USER MOD Set 3.1: A 4 CYS SG : rot 179:sc= -10.8! USER MOD Set 3.2: A 17 CYS SG : rot 129:sc= -6.49! USER MOD Single : A 1 ILE N :NH3+ 177:sc= -0.114 (180deg=-0.121) USER MOD Single : A 7 SER OG : rot 180:sc= -0.156 USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0135) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= 0.667 (180deg=0.538) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= 0.764 (180deg=0.274) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 167:sc= -0.0183 (180deg=-0.218) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -112:sc= -0.392 (180deg=-1.54!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.159 -1.765 -0.679 1.00 32.23 N ATOM 2 CA ILE A 1 1.290 -1.023 -1.210 1.00 41.31 C ATOM 3 C ILE A 1 2.537 -1.257 -0.372 1.00 73.21 C ATOM 4 O ILE A 1 2.643 -0.801 0.767 1.00 52.11 O ATOM 5 CB ILE A 1 0.987 0.495 -1.368 1.00 41.12 C ATOM 6 CG1 ILE A 1 0.416 1.091 -0.066 1.00 35.35 C ATOM 7 CG2 ILE A 1 0.033 0.714 -2.532 1.00 42.02 C ATOM 8 CD1 ILE A 1 0.188 2.584 -0.108 1.00 73.33 C ATOM 0 H1 ILE A 1 -0.691 -1.549 -1.238 1.00 32.23 H new ATOM 0 H2 ILE A 1 0.358 -2.785 -0.731 1.00 32.23 H new ATOM 0 H3 ILE A 1 0.000 -1.493 0.312 1.00 32.23 H new ATOM 0 HA ILE A 1 1.478 -1.406 -2.213 1.00 41.31 H new ATOM 0 HB ILE A 1 1.922 1.013 -1.579 1.00 41.12 H new ATOM 0 HG12 ILE A 1 -0.529 0.598 0.160 1.00 35.35 H new ATOM 0 HG13 ILE A 1 1.098 0.863 0.753 1.00 35.35 H new ATOM 0 HG21 ILE A 1 -0.175 1.779 -2.637 1.00 42.02 H new ATOM 0 HG22 ILE A 1 0.487 0.341 -3.450 1.00 42.02 H new ATOM 0 HG23 ILE A 1 -0.898 0.179 -2.345 1.00 42.02 H new ATOM 0 HD11 ILE A 1 -0.215 2.918 0.848 1.00 73.33 H new ATOM 0 HD12 ILE A 1 1.133 3.091 -0.301 1.00 73.33 H new ATOM 0 HD13 ILE A 1 -0.520 2.822 -0.902 1.00 73.33 H new ATOM 22 N PHE A 2 3.443 -2.026 -0.915 1.00 10.21 N ATOM 23 CA PHE A 2 4.693 -2.341 -0.258 1.00 31.12 C ATOM 24 C PHE A 2 5.720 -2.702 -1.346 1.00 63.23 C ATOM 25 O PHE A 2 6.805 -3.196 -1.078 1.00 30.42 O ATOM 26 CB PHE A 2 4.438 -3.529 0.708 1.00 45.55 C ATOM 27 CG PHE A 2 5.540 -3.847 1.682 1.00 70.43 C ATOM 28 CD1 PHE A 2 5.665 -3.131 2.862 1.00 11.11 C ATOM 29 CD2 PHE A 2 6.427 -4.873 1.431 1.00 4.23 C ATOM 30 CE1 PHE A 2 6.661 -3.436 3.769 1.00 31.34 C ATOM 31 CE2 PHE A 2 7.421 -5.179 2.325 1.00 51.11 C ATOM 32 CZ PHE A 2 7.541 -4.461 3.499 1.00 73.43 C ATOM 0 H PHE A 2 3.338 -2.457 -1.833 1.00 10.21 H new ATOM 0 HA PHE A 2 5.080 -1.502 0.320 1.00 31.12 H new ATOM 0 HB2 PHE A 2 3.531 -3.320 1.275 1.00 45.55 H new ATOM 0 HB3 PHE A 2 4.242 -4.419 0.111 1.00 45.55 H new ATOM 0 HD1 PHE A 2 4.977 -2.326 3.074 1.00 11.11 H new ATOM 0 HD2 PHE A 2 6.338 -5.443 0.518 1.00 4.23 H new ATOM 0 HE1 PHE A 2 6.750 -2.873 4.686 1.00 31.34 H new ATOM 0 HE2 PHE A 2 8.111 -5.982 2.111 1.00 51.11 H new ATOM 0 HZ PHE A 2 8.323 -4.703 4.204 1.00 73.43 H new ATOM 42 N GLU A 3 5.372 -2.370 -2.572 1.00 62.30 N ATOM 43 CA GLU A 3 6.145 -2.760 -3.735 1.00 60.21 C ATOM 44 C GLU A 3 7.335 -1.839 -3.964 1.00 12.00 C ATOM 45 O GLU A 3 7.302 -0.656 -3.618 1.00 5.14 O ATOM 46 CB GLU A 3 5.249 -2.807 -4.982 1.00 75.10 C ATOM 47 CG GLU A 3 5.241 -4.158 -5.698 1.00 1.22 C ATOM 48 CD GLU A 3 6.582 -4.539 -6.292 1.00 4.24 C ATOM 49 OE1 GLU A 3 7.541 -4.792 -5.532 1.00 31.51 O ATOM 50 OE2 GLU A 3 6.695 -4.645 -7.533 1.00 52.41 O ATOM 0 H GLU A 3 4.542 -1.820 -2.792 1.00 62.30 H new ATOM 0 HA GLU A 3 6.541 -3.758 -3.546 1.00 60.21 H new ATOM 0 HB2 GLU A 3 4.229 -2.556 -4.692 1.00 75.10 H new ATOM 0 HB3 GLU A 3 5.579 -2.040 -5.682 1.00 75.10 H new ATOM 0 HG2 GLU A 3 4.932 -4.931 -4.994 1.00 1.22 H new ATOM 0 HG3 GLU A 3 4.495 -4.134 -6.492 1.00 1.22 H new ATOM 57 N CYS A 4 8.357 -2.389 -4.554 1.00 1.22 N ATOM 58 CA CYS A 4 9.566 -1.687 -4.874 1.00 64.42 C ATOM 59 C CYS A 4 10.189 -2.415 -6.101 1.00 12.21 C ATOM 60 O CYS A 4 9.533 -2.523 -7.141 1.00 51.42 O ATOM 61 CB CYS A 4 10.520 -1.621 -3.616 1.00 2.41 C ATOM 62 SG CYS A 4 11.330 -3.155 -3.136 1.00 3.41 S ATOM 0 H CYS A 4 8.372 -3.370 -4.834 1.00 1.22 H new ATOM 0 HA CYS A 4 9.383 -0.645 -5.137 1.00 64.42 H new ATOM 0 HB2 CYS A 4 11.291 -0.876 -3.812 1.00 2.41 H new ATOM 0 HB3 CYS A 4 9.939 -1.263 -2.766 1.00 2.41 H new ATOM 0 HG CYS A 4 12.087 -2.941 -2.101 1.00 3.41 H new ATOM 68 N VAL A 5 11.381 -2.955 -5.945 1.00 14.02 N ATOM 69 CA VAL A 5 12.090 -3.779 -6.909 1.00 71.22 C ATOM 70 C VAL A 5 13.022 -4.618 -6.074 1.00 11.34 C ATOM 71 O VAL A 5 14.079 -4.142 -5.651 1.00 3.45 O ATOM 72 CB VAL A 5 12.963 -2.988 -7.944 1.00 42.41 C ATOM 73 CG1 VAL A 5 13.684 -3.958 -8.864 1.00 22.24 C ATOM 74 CG2 VAL A 5 12.140 -2.049 -8.782 1.00 63.22 C ATOM 0 H VAL A 5 11.916 -2.823 -5.087 1.00 14.02 H new ATOM 0 HA VAL A 5 11.358 -4.327 -7.503 1.00 71.22 H new ATOM 0 HB VAL A 5 13.679 -2.398 -7.372 1.00 42.41 H new ATOM 0 HG11 VAL A 5 14.288 -3.400 -9.580 1.00 22.24 H new ATOM 0 HG12 VAL A 5 14.329 -4.608 -8.273 1.00 22.24 H new ATOM 0 HG13 VAL A 5 12.953 -4.563 -9.400 1.00 22.24 H new ATOM 0 HG21 VAL A 5 12.788 -1.524 -9.483 1.00 63.22 H new ATOM 0 HG22 VAL A 5 11.391 -2.616 -9.335 1.00 63.22 H new ATOM 0 HG23 VAL A 5 11.643 -1.325 -8.136 1.00 63.22 H new ATOM 84 N PHE A 6 12.656 -5.843 -5.808 1.00 21.31 N ATOM 85 CA PHE A 6 13.426 -6.626 -4.898 1.00 44.12 C ATOM 86 C PHE A 6 14.469 -7.412 -5.632 1.00 34.14 C ATOM 87 O PHE A 6 14.427 -8.639 -5.722 1.00 21.20 O ATOM 88 CB PHE A 6 12.572 -7.523 -4.028 1.00 73.20 C ATOM 89 CG PHE A 6 13.241 -7.944 -2.728 1.00 34.55 C ATOM 90 CD1 PHE A 6 14.044 -9.071 -2.658 1.00 41.32 C ATOM 91 CD2 PHE A 6 13.021 -7.212 -1.566 1.00 44.42 C ATOM 92 CE1 PHE A 6 14.611 -9.460 -1.462 1.00 41.43 C ATOM 93 CE2 PHE A 6 13.583 -7.591 -0.367 1.00 50.14 C ATOM 94 CZ PHE A 6 14.377 -8.722 -0.316 1.00 1.02 C ATOM 0 H PHE A 6 11.840 -6.310 -6.205 1.00 21.31 H new ATOM 0 HA PHE A 6 13.925 -5.931 -4.222 1.00 44.12 H new ATOM 0 HB2 PHE A 6 11.641 -7.006 -3.795 1.00 73.20 H new ATOM 0 HB3 PHE A 6 12.307 -8.416 -4.594 1.00 73.20 H new ATOM 0 HD1 PHE A 6 14.228 -9.652 -3.550 1.00 41.32 H new ATOM 0 HD2 PHE A 6 12.398 -6.330 -1.605 1.00 44.42 H new ATOM 0 HE1 PHE A 6 15.237 -10.339 -1.421 1.00 41.43 H new ATOM 0 HE2 PHE A 6 13.405 -7.010 0.526 1.00 50.14 H new ATOM 0 HZ PHE A 6 14.816 -9.030 0.622 1.00 1.02 H new ATOM 104 N SER A 7 15.337 -6.689 -6.250 1.00 43.01 N ATOM 105 CA SER A 7 16.506 -7.272 -6.852 1.00 24.24 C ATOM 106 C SER A 7 17.621 -7.342 -5.799 1.00 72.14 C ATOM 107 O SER A 7 18.712 -7.831 -6.030 1.00 11.32 O ATOM 108 CB SER A 7 16.908 -6.457 -8.061 1.00 1.31 C ATOM 109 OG SER A 7 15.833 -6.395 -8.987 1.00 34.31 O ATOM 0 H SER A 7 15.265 -5.677 -6.358 1.00 43.01 H new ATOM 0 HA SER A 7 16.304 -8.286 -7.196 1.00 24.24 H new ATOM 0 HB2 SER A 7 17.191 -5.451 -7.753 1.00 1.31 H new ATOM 0 HB3 SER A 7 17.782 -6.903 -8.536 1.00 1.31 H new ATOM 0 HG SER A 7 16.102 -5.864 -9.765 1.00 34.31 H new ATOM 115 N CYS A 8 17.291 -6.803 -4.645 1.00 53.54 N ATOM 116 CA CYS A 8 18.105 -6.763 -3.432 1.00 12.21 C ATOM 117 C CYS A 8 19.431 -5.994 -3.593 1.00 43.30 C ATOM 118 O CYS A 8 20.255 -5.923 -2.672 1.00 0.43 O ATOM 119 CB CYS A 8 18.245 -8.150 -2.777 1.00 14.40 C ATOM 120 SG CYS A 8 18.879 -8.126 -1.076 1.00 73.43 S ATOM 0 H CYS A 8 16.388 -6.348 -4.512 1.00 53.54 H new ATOM 0 HA CYS A 8 17.550 -6.159 -2.715 1.00 12.21 H new ATOM 0 HB2 CYS A 8 17.270 -8.638 -2.780 1.00 14.40 H new ATOM 0 HB3 CYS A 8 18.909 -8.760 -3.389 1.00 14.40 H new ATOM 0 HG CYS A 8 18.025 -7.523 -0.303 1.00 73.43 H new ATOM 126 N ASP A 9 19.593 -5.381 -4.745 1.00 1.42 N ATOM 127 CA ASP A 9 20.668 -4.478 -5.016 1.00 72.41 C ATOM 128 C ASP A 9 20.446 -3.328 -4.131 1.00 32.24 C ATOM 129 O ASP A 9 19.325 -2.940 -3.944 1.00 72.31 O ATOM 130 CB ASP A 9 20.560 -3.940 -6.428 1.00 40.35 C ATOM 131 CG ASP A 9 20.758 -4.965 -7.526 1.00 32.24 C ATOM 132 OD1 ASP A 9 19.829 -5.723 -7.827 1.00 3.23 O ATOM 133 OD2 ASP A 9 21.835 -4.986 -8.155 1.00 62.52 O ATOM 0 H ASP A 9 18.959 -5.506 -5.534 1.00 1.42 H new ATOM 0 HA ASP A 9 21.627 -4.977 -4.878 1.00 72.41 H new ATOM 0 HB2 ASP A 9 19.578 -3.484 -6.552 1.00 40.35 H new ATOM 0 HB3 ASP A 9 21.298 -3.148 -6.555 1.00 40.35 H new ATOM 138 N ILE A 10 21.457 -2.752 -3.646 1.00 73.04 N ATOM 139 CA ILE A 10 21.317 -1.640 -2.747 1.00 34.43 C ATOM 140 C ILE A 10 20.922 -0.349 -3.540 1.00 51.03 C ATOM 141 O ILE A 10 20.553 0.677 -2.965 1.00 21.43 O ATOM 142 CB ILE A 10 22.616 -1.480 -1.934 1.00 44.21 C ATOM 143 CG1 ILE A 10 22.509 -0.376 -0.887 1.00 65.12 C ATOM 144 CG2 ILE A 10 23.774 -1.267 -2.870 1.00 23.33 C ATOM 145 CD1 ILE A 10 23.728 -0.242 0.000 1.00 1.42 C ATOM 0 H ILE A 10 22.421 -3.020 -3.846 1.00 73.04 H new ATOM 0 HA ILE A 10 20.509 -1.821 -2.038 1.00 34.43 H new ATOM 0 HB ILE A 10 22.789 -2.399 -1.374 1.00 44.21 H new ATOM 0 HG12 ILE A 10 22.336 0.574 -1.393 1.00 65.12 H new ATOM 0 HG13 ILE A 10 21.637 -0.567 -0.261 1.00 65.12 H new ATOM 0 HG21 ILE A 10 24.692 -1.154 -2.293 1.00 23.33 H new ATOM 0 HG22 ILE A 10 23.867 -2.125 -3.535 1.00 23.33 H new ATOM 0 HG23 ILE A 10 23.604 -0.367 -3.461 1.00 23.33 H new ATOM 0 HD11 ILE A 10 23.570 0.565 0.716 1.00 1.42 H new ATOM 0 HD12 ILE A 10 23.892 -1.176 0.537 1.00 1.42 H new ATOM 0 HD13 ILE A 10 24.601 -0.018 -0.613 1.00 1.42 H new ATOM 157 N LYS A 11 20.996 -0.437 -4.866 1.00 24.42 N ATOM 158 CA LYS A 11 20.555 0.640 -5.749 1.00 31.42 C ATOM 159 C LYS A 11 19.063 0.496 -6.042 1.00 31.32 C ATOM 160 O LYS A 11 18.336 1.477 -6.161 1.00 34.41 O ATOM 161 CB LYS A 11 21.319 0.596 -7.074 1.00 65.53 C ATOM 162 CG LYS A 11 22.814 0.816 -6.950 1.00 44.34 C ATOM 163 CD LYS A 11 23.522 0.681 -8.301 1.00 31.14 C ATOM 164 CE LYS A 11 23.057 1.722 -9.326 1.00 65.34 C ATOM 165 NZ LYS A 11 23.385 3.111 -8.925 1.00 12.54 N ATOM 0 H LYS A 11 21.362 -1.253 -5.357 1.00 24.42 H new ATOM 0 HA LYS A 11 20.749 1.589 -5.249 1.00 31.42 H new ATOM 0 HB2 LYS A 11 21.146 -0.371 -7.546 1.00 65.53 H new ATOM 0 HB3 LYS A 11 20.908 1.354 -7.740 1.00 65.53 H new ATOM 0 HG2 LYS A 11 23.003 1.807 -6.538 1.00 44.34 H new ATOM 0 HG3 LYS A 11 23.231 0.094 -6.247 1.00 44.34 H new ATOM 0 HD2 LYS A 11 24.597 0.780 -8.153 1.00 31.14 H new ATOM 0 HD3 LYS A 11 23.345 -0.318 -8.700 1.00 31.14 H new ATOM 0 HE2 LYS A 11 23.520 1.508 -10.289 1.00 65.34 H new ATOM 0 HE3 LYS A 11 21.979 1.633 -9.463 1.00 65.34 H new ATOM 0 HZ1 LYS A 11 23.109 3.766 -9.684 1.00 12.54 H new ATOM 0 HZ2 LYS A 11 22.869 3.352 -8.055 1.00 12.54 H new ATOM 0 HZ3 LYS A 11 24.408 3.191 -8.754 1.00 12.54 H new ATOM 179 N LYS A 12 18.618 -0.736 -6.141 1.00 44.31 N ATOM 180 CA LYS A 12 17.234 -1.039 -6.480 1.00 51.30 C ATOM 181 C LYS A 12 16.447 -1.152 -5.202 1.00 12.33 C ATOM 182 O LYS A 12 15.550 -0.362 -4.921 1.00 54.34 O ATOM 183 CB LYS A 12 17.172 -2.375 -7.234 1.00 14.22 C ATOM 184 CG LYS A 12 18.108 -2.460 -8.436 1.00 41.12 C ATOM 185 CD LYS A 12 17.757 -1.475 -9.528 1.00 5.51 C ATOM 186 CE LYS A 12 16.424 -1.809 -10.151 1.00 43.33 C ATOM 187 NZ LYS A 12 16.117 -0.931 -11.303 1.00 45.22 N ATOM 0 H LYS A 12 19.200 -1.560 -5.990 1.00 44.31 H new ATOM 0 HA LYS A 12 16.821 -0.252 -7.111 1.00 51.30 H new ATOM 0 HB2 LYS A 12 17.414 -3.181 -6.542 1.00 14.22 H new ATOM 0 HB3 LYS A 12 16.149 -2.541 -7.572 1.00 14.22 H new ATOM 0 HG2 LYS A 12 19.131 -2.279 -8.106 1.00 41.12 H new ATOM 0 HG3 LYS A 12 18.078 -3.471 -8.842 1.00 41.12 H new ATOM 0 HD2 LYS A 12 17.727 -0.466 -9.117 1.00 5.51 H new ATOM 0 HD3 LYS A 12 18.533 -1.484 -10.294 1.00 5.51 H new ATOM 0 HE2 LYS A 12 16.426 -2.849 -10.478 1.00 43.33 H new ATOM 0 HE3 LYS A 12 15.639 -1.712 -9.401 1.00 43.33 H new ATOM 0 HZ1 LYS A 12 15.193 -1.193 -11.703 1.00 45.22 H new ATOM 0 HZ2 LYS A 12 16.089 0.059 -10.987 1.00 45.22 H new ATOM 0 HZ3 LYS A 12 16.853 -1.042 -12.030 1.00 45.22 H new ATOM 201 N GLU A 13 16.826 -2.121 -4.432 1.00 12.00 N ATOM 202 CA GLU A 13 16.303 -2.379 -3.172 1.00 41.04 C ATOM 203 C GLU A 13 17.169 -1.636 -2.142 1.00 73.14 C ATOM 204 O GLU A 13 17.824 -0.639 -2.488 1.00 65.24 O ATOM 205 CB GLU A 13 16.348 -3.874 -2.964 1.00 22.32 C ATOM 206 CG GLU A 13 15.010 -4.416 -2.593 1.00 1.12 C ATOM 207 CD GLU A 13 14.525 -3.745 -1.382 1.00 50.04 C ATOM 208 OE1 GLU A 13 15.000 -4.073 -0.297 1.00 21.11 O ATOM 209 OE2 GLU A 13 13.748 -2.825 -1.521 1.00 10.41 O ATOM 0 H GLU A 13 17.555 -2.781 -4.703 1.00 12.00 H new ATOM 0 HA GLU A 13 15.273 -2.038 -3.066 1.00 41.04 H new ATOM 0 HB2 GLU A 13 16.698 -4.359 -3.876 1.00 22.32 H new ATOM 0 HB3 GLU A 13 17.068 -4.112 -2.181 1.00 22.32 H new ATOM 0 HG2 GLU A 13 14.306 -4.265 -3.411 1.00 1.12 H new ATOM 0 HG3 GLU A 13 15.076 -5.491 -2.424 1.00 1.12 H new ATOM 216 N GLY A 14 17.141 -2.043 -0.907 1.00 21.20 N ATOM 217 CA GLY A 14 17.985 -1.394 0.065 1.00 42.50 C ATOM 218 C GLY A 14 17.186 -0.591 1.016 1.00 75.50 C ATOM 219 O GLY A 14 17.418 0.611 1.179 1.00 73.11 O ATOM 0 H GLY A 14 16.560 -2.802 -0.550 1.00 21.20 H new ATOM 0 HA2 GLY A 14 18.559 -2.143 0.610 1.00 42.50 H new ATOM 0 HA3 GLY A 14 18.703 -0.751 -0.444 1.00 42.50 H new ATOM 223 N LYS A 15 16.293 -1.268 1.687 1.00 51.42 N ATOM 224 CA LYS A 15 15.256 -0.677 2.511 1.00 70.54 C ATOM 225 C LYS A 15 14.287 -1.823 2.867 1.00 1.04 C ATOM 226 O LYS A 15 14.505 -2.934 2.403 1.00 53.43 O ATOM 227 CB LYS A 15 14.491 0.464 1.750 1.00 1.24 C ATOM 228 CG LYS A 15 13.698 0.022 0.519 1.00 54.11 C ATOM 229 CD LYS A 15 14.473 0.017 -0.789 1.00 52.30 C ATOM 230 CE LYS A 15 14.889 1.396 -1.243 1.00 22.32 C ATOM 231 NZ LYS A 15 15.543 1.341 -2.565 1.00 4.14 N ATOM 0 H LYS A 15 16.261 -2.287 1.679 1.00 51.42 H new ATOM 0 HA LYS A 15 15.689 -0.218 3.400 1.00 70.54 H new ATOM 0 HB2 LYS A 15 13.806 0.945 2.448 1.00 1.24 H new ATOM 0 HB3 LYS A 15 15.214 1.219 1.442 1.00 1.24 H new ATOM 0 HG2 LYS A 15 13.313 -0.982 0.697 1.00 54.11 H new ATOM 0 HG3 LYS A 15 12.836 0.679 0.408 1.00 54.11 H new ATOM 0 HD2 LYS A 15 15.362 -0.603 -0.674 1.00 52.30 H new ATOM 0 HD3 LYS A 15 13.861 -0.444 -1.564 1.00 52.30 H new ATOM 0 HE2 LYS A 15 14.015 2.046 -1.292 1.00 22.32 H new ATOM 0 HE3 LYS A 15 15.571 1.833 -0.514 1.00 22.32 H new ATOM 0 HZ1 LYS A 15 15.667 2.306 -2.931 1.00 4.14 H new ATOM 0 HZ2 LYS A 15 16.472 0.883 -2.474 1.00 4.14 H new ATOM 0 HZ3 LYS A 15 14.951 0.794 -3.223 1.00 4.14 H new ATOM 245 N PRO A 16 13.250 -1.615 3.713 1.00 10.34 N ATOM 246 CA PRO A 16 12.288 -2.672 4.034 1.00 35.23 C ATOM 247 C PRO A 16 11.280 -2.910 2.922 1.00 51.31 C ATOM 248 O PRO A 16 10.357 -2.105 2.711 1.00 63.55 O ATOM 249 CB PRO A 16 11.578 -2.168 5.301 1.00 62.25 C ATOM 250 CG PRO A 16 12.276 -0.893 5.683 1.00 73.31 C ATOM 251 CD PRO A 16 12.936 -0.382 4.444 1.00 64.10 C ATOM 0 HA PRO A 16 12.790 -3.630 4.170 1.00 35.23 H new ATOM 0 HB2 PRO A 16 10.519 -1.992 5.112 1.00 62.25 H new ATOM 0 HB3 PRO A 16 11.641 -2.903 6.103 1.00 62.25 H new ATOM 0 HG2 PRO A 16 11.566 -0.164 6.073 1.00 73.31 H new ATOM 0 HG3 PRO A 16 13.011 -1.073 6.468 1.00 73.31 H new ATOM 0 HD2 PRO A 16 12.275 0.270 3.873 1.00 64.10 H new ATOM 0 HD3 PRO A 16 13.833 0.194 4.671 1.00 64.10 H new ATOM 259 N CYS A 17 11.465 -3.994 2.222 1.00 53.54 N ATOM 260 CA CYS A 17 10.607 -4.378 1.150 1.00 62.01 C ATOM 261 C CYS A 17 10.285 -5.885 1.205 1.00 3.35 C ATOM 262 O CYS A 17 10.260 -6.477 2.287 1.00 51.00 O ATOM 263 CB CYS A 17 11.215 -3.983 -0.162 1.00 14.40 C ATOM 264 SG CYS A 17 11.238 -2.203 -0.499 1.00 2.22 S ATOM 0 H CYS A 17 12.233 -4.644 2.388 1.00 53.54 H new ATOM 0 HA CYS A 17 9.659 -3.850 1.254 1.00 62.01 H new ATOM 0 HB2 CYS A 17 12.239 -4.356 -0.196 1.00 14.40 H new ATOM 0 HB3 CYS A 17 10.667 -4.481 -0.962 1.00 14.40 H new ATOM 0 HG CYS A 17 12.438 -1.843 -0.846 1.00 2.22 H new ATOM 270 N LYS A 18 10.066 -6.504 0.055 1.00 24.23 N ATOM 271 CA LYS A 18 9.471 -7.819 -0.004 1.00 72.42 C ATOM 272 C LYS A 18 10.238 -8.781 -0.907 1.00 4.32 C ATOM 273 O LYS A 18 10.330 -8.563 -2.121 1.00 65.12 O ATOM 274 CB LYS A 18 8.007 -7.722 -0.426 1.00 22.33 C ATOM 275 CG LYS A 18 7.687 -7.205 -1.836 1.00 2.10 C ATOM 276 CD LYS A 18 8.139 -5.759 -2.151 1.00 53.21 C ATOM 277 CE LYS A 18 9.433 -5.684 -2.994 1.00 32.04 C ATOM 278 NZ LYS A 18 9.250 -6.312 -4.320 1.00 52.50 N ATOM 0 H LYS A 18 10.296 -6.107 -0.856 1.00 24.23 H new ATOM 0 HA LYS A 18 9.525 -8.236 1.001 1.00 72.42 H new ATOM 0 HB2 LYS A 18 7.567 -8.714 -0.328 1.00 22.33 H new ATOM 0 HB3 LYS A 18 7.498 -7.075 0.288 1.00 22.33 H new ATOM 0 HG2 LYS A 18 8.151 -7.875 -2.560 1.00 2.10 H new ATOM 0 HG3 LYS A 18 6.610 -7.268 -1.988 1.00 2.10 H new ATOM 0 HD2 LYS A 18 7.339 -5.245 -2.683 1.00 53.21 H new ATOM 0 HD3 LYS A 18 8.294 -5.224 -1.214 1.00 53.21 H new ATOM 0 HE2 LYS A 18 9.727 -4.642 -3.121 1.00 32.04 H new ATOM 0 HE3 LYS A 18 10.244 -6.182 -2.463 1.00 32.04 H new ATOM 0 HZ1 LYS A 18 9.960 -5.938 -4.982 1.00 52.50 H new ATOM 0 HZ2 LYS A 18 9.365 -7.342 -4.235 1.00 52.50 H new ATOM 0 HZ3 LYS A 18 8.297 -6.098 -4.677 1.00 52.50 H new ATOM 292 N PRO A 19 10.801 -9.848 -0.327 1.00 3.30 N ATOM 293 CA PRO A 19 11.645 -10.813 -1.036 1.00 4.24 C ATOM 294 C PRO A 19 10.977 -11.478 -2.230 1.00 65.23 C ATOM 295 O PRO A 19 10.070 -12.287 -2.088 1.00 45.33 O ATOM 296 CB PRO A 19 11.987 -11.850 0.022 1.00 75.51 C ATOM 297 CG PRO A 19 10.981 -11.650 1.099 1.00 24.24 C ATOM 298 CD PRO A 19 10.653 -10.209 1.084 1.00 44.51 C ATOM 0 HA PRO A 19 12.510 -10.309 -1.468 1.00 4.24 H new ATOM 0 HB2 PRO A 19 11.934 -12.860 -0.384 1.00 75.51 H new ATOM 0 HB3 PRO A 19 13.000 -11.710 0.398 1.00 75.51 H new ATOM 0 HG2 PRO A 19 10.092 -12.255 0.920 1.00 24.24 H new ATOM 0 HG3 PRO A 19 11.381 -11.950 2.068 1.00 24.24 H new ATOM 0 HD2 PRO A 19 9.641 -10.022 1.444 1.00 44.51 H new ATOM 0 HD3 PRO A 19 11.328 -9.636 1.719 1.00 44.51 H new ATOM 306 N LYS A 20 11.420 -11.113 -3.395 1.00 61.15 N ATOM 307 CA LYS A 20 10.930 -11.693 -4.605 1.00 31.25 C ATOM 308 C LYS A 20 11.922 -12.742 -5.052 1.00 41.34 C ATOM 309 O LYS A 20 13.068 -12.425 -5.368 1.00 15.11 O ATOM 310 CB LYS A 20 10.715 -10.585 -5.672 1.00 14.20 C ATOM 311 CG LYS A 20 10.148 -11.033 -7.036 1.00 0.15 C ATOM 312 CD LYS A 20 11.207 -11.649 -7.954 1.00 3.45 C ATOM 313 CE LYS A 20 10.619 -12.048 -9.294 1.00 50.54 C ATOM 314 NZ LYS A 20 11.646 -12.551 -10.217 1.00 24.11 N ATOM 0 H LYS A 20 12.136 -10.400 -3.532 1.00 61.15 H new ATOM 0 HA LYS A 20 9.962 -12.171 -4.452 1.00 31.25 H new ATOM 0 HB2 LYS A 20 10.042 -9.837 -5.254 1.00 14.20 H new ATOM 0 HB3 LYS A 20 11.671 -10.092 -5.847 1.00 14.20 H new ATOM 0 HG2 LYS A 20 9.352 -11.759 -6.871 1.00 0.15 H new ATOM 0 HG3 LYS A 20 9.698 -10.175 -7.535 1.00 0.15 H new ATOM 0 HD2 LYS A 20 12.015 -10.934 -8.109 1.00 3.45 H new ATOM 0 HD3 LYS A 20 11.643 -12.524 -7.472 1.00 3.45 H new ATOM 0 HE2 LYS A 20 9.860 -12.815 -9.143 1.00 50.54 H new ATOM 0 HE3 LYS A 20 10.119 -11.189 -9.741 1.00 50.54 H new ATOM 0 HZ1 LYS A 20 11.203 -12.813 -11.121 1.00 24.11 H new ATOM 0 HZ2 LYS A 20 12.357 -11.810 -10.382 1.00 24.11 H new ATOM 0 HZ3 LYS A 20 12.106 -13.387 -9.803 1.00 24.11 H new ATOM 328 N GLY A 21 11.517 -13.979 -4.978 1.00 45.40 N ATOM 329 CA GLY A 21 12.340 -15.067 -5.444 1.00 24.03 C ATOM 330 C GLY A 21 13.204 -15.650 -4.358 1.00 24.30 C ATOM 331 O GLY A 21 13.775 -16.736 -4.520 1.00 73.11 O ATOM 0 H GLY A 21 10.615 -14.263 -4.597 1.00 45.40 H new ATOM 0 HA2 GLY A 21 11.702 -15.850 -5.854 1.00 24.03 H new ATOM 0 HA3 GLY A 21 12.975 -14.714 -6.257 1.00 24.03 H new ATOM 335 N GLU A 22 13.299 -14.957 -3.254 1.00 23.42 N ATOM 336 CA GLU A 22 14.084 -15.355 -2.172 1.00 11.13 C ATOM 337 C GLU A 22 13.197 -16.055 -1.158 1.00 70.32 C ATOM 338 O GLU A 22 12.330 -15.431 -0.539 1.00 22.42 O ATOM 339 CB GLU A 22 14.704 -14.120 -1.572 1.00 23.11 C ATOM 340 CG GLU A 22 15.559 -14.382 -0.401 1.00 12.43 C ATOM 341 CD GLU A 22 16.771 -15.207 -0.726 1.00 31.34 C ATOM 342 OE1 GLU A 22 16.682 -16.446 -0.675 1.00 62.13 O ATOM 343 OE2 GLU A 22 17.839 -14.630 -1.038 1.00 51.03 O ATOM 0 H GLU A 22 12.807 -14.076 -3.103 1.00 23.42 H new ATOM 0 HA GLU A 22 14.870 -16.043 -2.482 1.00 11.13 H new ATOM 0 HB2 GLU A 22 15.297 -13.617 -2.336 1.00 23.11 H new ATOM 0 HB3 GLU A 22 13.910 -13.433 -1.281 1.00 23.11 H new ATOM 0 HG2 GLU A 22 15.878 -13.432 0.027 1.00 12.43 H new ATOM 0 HG3 GLU A 22 14.973 -14.894 0.362 1.00 12.43 H new ATOM 350 N LYS A 23 13.406 -17.331 -0.994 1.00 0.32 N ATOM 351 CA LYS A 23 12.606 -18.124 -0.088 1.00 21.33 C ATOM 352 C LYS A 23 13.125 -17.978 1.347 1.00 11.35 C ATOM 353 O LYS A 23 12.409 -18.271 2.316 1.00 60.55 O ATOM 354 CB LYS A 23 12.612 -19.603 -0.539 1.00 1.05 C ATOM 355 CG LYS A 23 11.749 -20.550 0.296 1.00 63.45 C ATOM 356 CD LYS A 23 10.267 -20.212 0.197 1.00 24.22 C ATOM 357 CE LYS A 23 9.689 -20.534 -1.176 1.00 71.11 C ATOM 358 NZ LYS A 23 8.270 -20.121 -1.290 1.00 43.12 N ATOM 0 H LYS A 23 14.133 -17.855 -1.481 1.00 0.32 H new ATOM 0 HA LYS A 23 11.577 -17.765 -0.108 1.00 21.33 H new ATOM 0 HB2 LYS A 23 12.275 -19.650 -1.574 1.00 1.05 H new ATOM 0 HB3 LYS A 23 13.640 -19.966 -0.522 1.00 1.05 H new ATOM 0 HG2 LYS A 23 11.910 -21.575 -0.038 1.00 63.45 H new ATOM 0 HG3 LYS A 23 12.063 -20.501 1.339 1.00 63.45 H new ATOM 0 HD2 LYS A 23 9.719 -20.767 0.958 1.00 24.22 H new ATOM 0 HD3 LYS A 23 10.124 -19.153 0.409 1.00 24.22 H new ATOM 0 HE2 LYS A 23 10.276 -20.031 -1.944 1.00 71.11 H new ATOM 0 HE3 LYS A 23 9.771 -21.605 -1.362 1.00 71.11 H new ATOM 0 HZ1 LYS A 23 7.915 -20.358 -2.238 1.00 43.12 H new ATOM 0 HZ2 LYS A 23 7.705 -20.620 -0.574 1.00 43.12 H new ATOM 0 HZ3 LYS A 23 8.194 -19.095 -1.138 1.00 43.12 H new ATOM 372 N LYS A 24 14.333 -17.445 1.488 1.00 65.32 N ATOM 373 CA LYS A 24 14.953 -17.341 2.809 1.00 10.11 C ATOM 374 C LYS A 24 14.406 -16.163 3.588 1.00 42.42 C ATOM 375 O LYS A 24 14.520 -16.098 4.808 1.00 60.22 O ATOM 376 CB LYS A 24 16.478 -17.271 2.703 1.00 23.11 C ATOM 377 CG LYS A 24 17.118 -18.530 2.132 1.00 34.21 C ATOM 378 CD LYS A 24 16.850 -19.744 3.015 1.00 52.41 C ATOM 379 CE LYS A 24 17.506 -21.003 2.466 1.00 34.53 C ATOM 380 NZ LYS A 24 18.971 -20.877 2.376 1.00 2.33 N ATOM 0 H LYS A 24 14.897 -17.083 0.719 1.00 65.32 H new ATOM 0 HA LYS A 24 14.698 -18.246 3.360 1.00 10.11 H new ATOM 0 HB2 LYS A 24 16.750 -16.421 2.076 1.00 23.11 H new ATOM 0 HB3 LYS A 24 16.892 -17.082 3.693 1.00 23.11 H new ATOM 0 HG2 LYS A 24 16.729 -18.715 1.130 1.00 34.21 H new ATOM 0 HG3 LYS A 24 18.193 -18.380 2.034 1.00 34.21 H new ATOM 0 HD2 LYS A 24 17.222 -19.550 4.021 1.00 52.41 H new ATOM 0 HD3 LYS A 24 15.775 -19.902 3.098 1.00 52.41 H new ATOM 0 HE2 LYS A 24 17.255 -21.849 3.106 1.00 34.53 H new ATOM 0 HE3 LYS A 24 17.101 -21.220 1.478 1.00 34.53 H new ATOM 0 HZ1 LYS A 24 19.391 -21.814 2.211 1.00 2.33 H new ATOM 0 HZ2 LYS A 24 19.217 -20.244 1.588 1.00 2.33 H new ATOM 0 HZ3 LYS A 24 19.341 -20.484 3.265 1.00 2.33 H new ATOM 394 N CYS A 25 13.785 -15.269 2.896 1.00 55.24 N ATOM 395 CA CYS A 25 13.223 -14.112 3.505 1.00 25.31 C ATOM 396 C CYS A 25 11.703 -14.249 3.453 1.00 3.21 C ATOM 397 O CYS A 25 11.161 -14.729 2.455 1.00 21.33 O ATOM 398 CB CYS A 25 13.729 -12.893 2.763 1.00 53.04 C ATOM 399 SG CYS A 25 15.518 -12.871 2.607 1.00 13.43 S ATOM 0 H CYS A 25 13.652 -15.321 1.886 1.00 55.24 H new ATOM 0 HA CYS A 25 13.515 -14.005 4.550 1.00 25.31 H new ATOM 0 HB2 CYS A 25 13.281 -12.865 1.770 1.00 53.04 H new ATOM 0 HB3 CYS A 25 13.403 -11.993 3.285 1.00 53.04 H new ATOM 0 HG CYS A 25 16.003 -11.890 3.309 1.00 13.43 H new ATOM 405 N THR A 26 11.021 -13.862 4.508 1.00 14.40 N ATOM 406 CA THR A 26 9.601 -14.128 4.619 1.00 44.32 C ATOM 407 C THR A 26 8.699 -12.990 4.062 1.00 11.13 C ATOM 408 O THR A 26 8.102 -13.146 2.992 1.00 52.32 O ATOM 409 CB THR A 26 9.252 -14.446 6.080 1.00 22.31 C ATOM 410 OG1 THR A 26 10.209 -15.408 6.584 1.00 44.21 O ATOM 411 CG2 THR A 26 7.848 -15.030 6.198 1.00 50.30 C ATOM 0 H THR A 26 11.424 -13.363 5.301 1.00 14.40 H new ATOM 0 HA THR A 26 9.390 -14.992 3.989 1.00 44.32 H new ATOM 0 HB THR A 26 9.287 -13.523 6.658 1.00 22.31 H new ATOM 0 HG1 THR A 26 9.999 -15.620 7.518 1.00 44.21 H new ATOM 0 HG21 THR A 26 7.630 -15.245 7.244 1.00 50.30 H new ATOM 0 HG22 THR A 26 7.122 -14.312 5.816 1.00 50.30 H new ATOM 0 HG23 THR A 26 7.787 -15.951 5.618 1.00 50.30 H new ATOM 419 N GLY A 27 8.594 -11.878 4.779 1.00 32.10 N ATOM 420 CA GLY A 27 7.721 -10.802 4.349 1.00 35.13 C ATOM 421 C GLY A 27 8.412 -9.464 4.354 1.00 61.10 C ATOM 422 O GLY A 27 9.114 -9.136 3.417 1.00 21.12 O ATOM 0 H GLY A 27 9.097 -11.702 5.649 1.00 32.10 H new ATOM 0 HA2 GLY A 27 7.355 -11.015 3.345 1.00 35.13 H new ATOM 0 HA3 GLY A 27 6.851 -10.761 5.004 1.00 35.13 H new ATOM 426 N GLY A 28 8.234 -8.703 5.416 1.00 21.53 N ATOM 427 CA GLY A 28 8.860 -7.397 5.507 1.00 51.02 C ATOM 428 C GLY A 28 10.325 -7.522 5.827 1.00 63.03 C ATOM 429 O GLY A 28 10.719 -7.566 7.005 1.00 24.11 O ATOM 0 H GLY A 28 7.666 -8.963 6.222 1.00 21.53 H new ATOM 0 HA2 GLY A 28 8.734 -6.863 4.565 1.00 51.02 H new ATOM 0 HA3 GLY A 28 8.365 -6.805 6.277 1.00 51.02 H new ATOM 433 N TRP A 29 11.128 -7.613 4.805 1.00 42.12 N ATOM 434 CA TRP A 29 12.543 -7.810 4.945 1.00 44.20 C ATOM 435 C TRP A 29 13.312 -6.737 4.187 1.00 50.34 C ATOM 436 O TRP A 29 13.060 -6.462 3.022 1.00 52.51 O ATOM 437 CB TRP A 29 12.950 -9.232 4.510 1.00 15.13 C ATOM 438 CG TRP A 29 12.619 -10.349 5.508 1.00 44.31 C ATOM 439 CD1 TRP A 29 11.432 -10.578 6.093 1.00 24.25 C ATOM 440 CD2 TRP A 29 13.493 -11.391 6.000 1.00 52.24 C ATOM 441 NE1 TRP A 29 11.485 -11.667 6.916 1.00 11.25 N ATOM 442 CE2 TRP A 29 12.735 -12.190 6.878 1.00 15.43 C ATOM 443 CE3 TRP A 29 14.824 -11.723 5.791 1.00 63.45 C ATOM 444 CZ2 TRP A 29 13.264 -13.292 7.538 1.00 3.05 C ATOM 445 CZ3 TRP A 29 15.349 -12.820 6.448 1.00 12.44 C ATOM 446 CH2 TRP A 29 14.570 -13.591 7.309 1.00 33.44 C ATOM 0 H TRP A 29 10.813 -7.551 3.837 1.00 42.12 H new ATOM 0 HA TRP A 29 12.803 -7.714 5.999 1.00 44.20 H new ATOM 0 HB2 TRP A 29 12.459 -9.458 3.563 1.00 15.13 H new ATOM 0 HB3 TRP A 29 14.024 -9.242 4.323 1.00 15.13 H new ATOM 0 HD1 TRP A 29 10.548 -9.978 5.933 1.00 24.25 H new ATOM 0 HE1 TRP A 29 10.709 -12.029 7.470 1.00 11.25 H new ATOM 0 HE3 TRP A 29 15.439 -11.134 5.126 1.00 63.45 H new ATOM 0 HZ2 TRP A 29 12.661 -13.888 8.207 1.00 3.05 H new ATOM 0 HZ3 TRP A 29 16.384 -13.085 6.291 1.00 12.44 H new ATOM 0 HH2 TRP A 29 15.013 -14.443 7.804 1.00 33.44 H new ATOM 457 N ARG A 30 14.221 -6.143 4.880 1.00 52.31 N ATOM 458 CA ARG A 30 15.023 -5.036 4.413 1.00 63.54 C ATOM 459 C ARG A 30 16.255 -5.537 3.686 1.00 32.10 C ATOM 460 O ARG A 30 17.058 -6.237 4.287 1.00 14.32 O ATOM 461 CB ARG A 30 15.534 -4.273 5.644 1.00 40.51 C ATOM 462 CG ARG A 30 14.480 -3.906 6.674 1.00 63.52 C ATOM 463 CD ARG A 30 15.122 -3.572 8.017 1.00 70.42 C ATOM 464 NE ARG A 30 16.061 -2.454 7.933 1.00 71.11 N ATOM 465 CZ ARG A 30 17.119 -2.266 8.735 1.00 54.34 C ATOM 466 NH1 ARG A 30 17.400 -3.145 9.691 1.00 34.31 N ATOM 467 NH2 ARG A 30 17.872 -1.178 8.594 1.00 5.43 N ATOM 0 H ARG A 30 14.446 -6.420 5.836 1.00 52.31 H new ATOM 0 HA ARG A 30 14.416 -4.419 3.750 1.00 63.54 H new ATOM 0 HB2 ARG A 30 16.298 -4.878 6.132 1.00 40.51 H new ATOM 0 HB3 ARG A 30 16.020 -3.358 5.306 1.00 40.51 H new ATOM 0 HG2 ARG A 30 13.903 -3.052 6.320 1.00 63.52 H new ATOM 0 HG3 ARG A 30 13.782 -4.734 6.796 1.00 63.52 H new ATOM 0 HD2 ARG A 30 14.341 -3.331 8.738 1.00 70.42 H new ATOM 0 HD3 ARG A 30 15.644 -4.452 8.394 1.00 70.42 H new ATOM 0 HE ARG A 30 15.898 -1.760 7.204 1.00 71.11 H new ATOM 0 HH11 ARG A 30 16.810 -3.967 9.817 1.00 34.31 H new ATOM 0 HH12 ARG A 30 18.206 -2.998 10.299 1.00 34.31 H new ATOM 0 HH21 ARG A 30 17.644 -0.489 7.877 1.00 5.43 H new ATOM 0 HH22 ARG A 30 18.677 -1.033 9.203 1.00 5.43 H new ATOM 481 N CYS A 31 16.421 -5.218 2.420 1.00 23.12 N ATOM 482 CA CYS A 31 17.714 -5.483 1.813 1.00 63.11 C ATOM 483 C CYS A 31 18.627 -4.446 2.342 1.00 1.45 C ATOM 484 O CYS A 31 18.374 -3.272 2.190 1.00 23.33 O ATOM 485 CB CYS A 31 17.709 -5.403 0.292 1.00 13.42 C ATOM 486 SG CYS A 31 16.641 -6.568 -0.480 1.00 61.12 S ATOM 0 H CYS A 31 15.718 -4.796 1.814 1.00 23.12 H new ATOM 0 HA CYS A 31 18.015 -6.502 2.056 1.00 63.11 H new ATOM 0 HB2 CYS A 31 17.412 -4.398 -0.008 1.00 13.42 H new ATOM 0 HB3 CYS A 31 18.724 -5.558 -0.073 1.00 13.42 H new ATOM 0 HG CYS A 31 17.350 -7.504 -1.037 1.00 61.12 H new ATOM 492 N LYS A 32 19.616 -4.837 3.021 1.00 71.34 N ATOM 493 CA LYS A 32 20.514 -3.889 3.565 1.00 3.21 C ATOM 494 C LYS A 32 21.902 -4.348 3.273 1.00 31.50 C ATOM 495 O LYS A 32 22.083 -5.489 2.807 1.00 72.21 O ATOM 496 CB LYS A 32 20.268 -3.739 5.058 1.00 74.45 C ATOM 497 CG LYS A 32 18.946 -3.089 5.485 1.00 21.01 C ATOM 498 CD LYS A 32 18.998 -1.553 5.558 1.00 3.35 C ATOM 499 CE LYS A 32 19.077 -0.848 4.214 1.00 33.50 C ATOM 500 NZ LYS A 32 19.088 0.621 4.388 1.00 13.32 N ATOM 0 H LYS A 32 19.837 -5.812 3.222 1.00 71.34 H new ATOM 0 HA LYS A 32 20.364 -2.907 3.117 1.00 3.21 H new ATOM 0 HB2 LYS A 32 20.320 -4.729 5.511 1.00 74.45 H new ATOM 0 HB3 LYS A 32 21.085 -3.153 5.479 1.00 74.45 H new ATOM 0 HG2 LYS A 32 18.165 -3.383 4.783 1.00 21.01 H new ATOM 0 HG3 LYS A 32 18.660 -3.479 6.462 1.00 21.01 H new ATOM 0 HD2 LYS A 32 18.112 -1.199 6.085 1.00 3.35 H new ATOM 0 HD3 LYS A 32 19.862 -1.262 6.155 1.00 3.35 H new ATOM 0 HE2 LYS A 32 19.977 -1.162 3.686 1.00 33.50 H new ATOM 0 HE3 LYS A 32 18.228 -1.139 3.596 1.00 33.50 H new ATOM 0 HZ1 LYS A 32 19.142 1.081 3.457 1.00 13.32 H new ATOM 0 HZ2 LYS A 32 18.217 0.920 4.871 1.00 13.32 H new ATOM 0 HZ3 LYS A 32 19.913 0.897 4.959 1.00 13.32 H new ATOM 514 N ILE A 33 22.877 -3.503 3.545 1.00 55.51 N ATOM 515 CA ILE A 33 24.267 -3.789 3.231 1.00 15.53 C ATOM 516 C ILE A 33 24.864 -4.844 4.201 1.00 32.14 C ATOM 517 O ILE A 33 25.689 -4.565 5.075 1.00 2.41 O ATOM 518 CB ILE A 33 25.123 -2.474 3.128 1.00 54.02 C ATOM 519 CG1 ILE A 33 26.585 -2.768 2.745 1.00 31.12 C ATOM 520 CG2 ILE A 33 25.030 -1.636 4.404 1.00 74.14 C ATOM 521 CD1 ILE A 33 27.447 -1.529 2.568 1.00 54.12 C ATOM 0 H ILE A 33 22.730 -2.597 3.990 1.00 55.51 H new ATOM 0 HA ILE A 33 24.302 -4.241 2.240 1.00 15.53 H new ATOM 0 HB ILE A 33 24.696 -1.879 2.320 1.00 54.02 H new ATOM 0 HG12 ILE A 33 27.030 -3.399 3.515 1.00 31.12 H new ATOM 0 HG13 ILE A 33 26.597 -3.340 1.817 1.00 31.12 H new ATOM 0 HG21 ILE A 33 25.635 -0.736 4.293 1.00 74.14 H new ATOM 0 HG22 ILE A 33 23.992 -1.356 4.580 1.00 74.14 H new ATOM 0 HG23 ILE A 33 25.397 -2.218 5.249 1.00 74.14 H new ATOM 0 HD11 ILE A 33 28.461 -1.826 2.299 1.00 54.12 H new ATOM 0 HD12 ILE A 33 27.030 -0.906 1.777 1.00 54.12 H new ATOM 0 HD13 ILE A 33 27.470 -0.965 3.501 1.00 54.12 H new ATOM 533 N LYS A 34 24.348 -6.035 4.066 1.00 4.24 N ATOM 534 CA LYS A 34 24.719 -7.182 4.829 1.00 52.13 C ATOM 535 C LYS A 34 23.975 -8.359 4.227 1.00 42.04 C ATOM 536 O LYS A 34 24.585 -9.355 3.833 1.00 1.13 O ATOM 537 CB LYS A 34 24.304 -7.002 6.307 1.00 72.33 C ATOM 538 CG LYS A 34 24.810 -8.079 7.265 1.00 22.54 C ATOM 539 CD LYS A 34 26.345 -8.121 7.424 1.00 55.33 C ATOM 540 CE LYS A 34 26.946 -6.847 8.056 1.00 0.32 C ATOM 541 NZ LYS A 34 27.122 -5.720 7.100 1.00 71.44 N ATOM 0 H LYS A 34 23.618 -6.236 3.382 1.00 4.24 H new ATOM 0 HA LYS A 34 25.798 -7.335 4.803 1.00 52.13 H new ATOM 0 HB2 LYS A 34 24.665 -6.033 6.653 1.00 72.33 H new ATOM 0 HB3 LYS A 34 23.216 -6.974 6.360 1.00 72.33 H new ATOM 0 HG2 LYS A 34 24.360 -7.917 8.244 1.00 22.54 H new ATOM 0 HG3 LYS A 34 24.467 -9.052 6.913 1.00 22.54 H new ATOM 0 HD2 LYS A 34 26.613 -8.980 8.039 1.00 55.33 H new ATOM 0 HD3 LYS A 34 26.797 -8.276 6.445 1.00 55.33 H new ATOM 0 HE2 LYS A 34 26.301 -6.520 8.872 1.00 0.32 H new ATOM 0 HE3 LYS A 34 27.914 -7.093 8.493 1.00 0.32 H new ATOM 0 HZ1 LYS A 34 28.137 -5.547 6.951 1.00 71.44 H new ATOM 0 HZ2 LYS A 34 26.675 -5.961 6.193 1.00 71.44 H new ATOM 0 HZ3 LYS A 34 26.678 -4.863 7.488 1.00 71.44 H new ATOM 555 N LEU A 35 22.649 -8.184 4.094 1.00 20.45 N ATOM 556 CA LEU A 35 21.728 -9.174 3.606 1.00 43.31 C ATOM 557 C LEU A 35 20.304 -8.653 3.657 1.00 14.44 C ATOM 558 O LEU A 35 20.075 -7.465 3.893 1.00 1.32 O ATOM 559 CB LEU A 35 21.843 -10.485 4.400 1.00 32.13 C ATOM 560 CG LEU A 35 21.953 -10.435 5.950 1.00 32.43 C ATOM 561 CD1 LEU A 35 20.733 -9.854 6.636 1.00 61.53 C ATOM 562 CD2 LEU A 35 22.279 -11.802 6.508 1.00 22.21 C ATOM 0 H LEU A 35 22.191 -7.306 4.339 1.00 20.45 H new ATOM 0 HA LEU A 35 21.988 -9.383 2.568 1.00 43.31 H new ATOM 0 HB2 LEU A 35 20.972 -11.093 4.154 1.00 32.13 H new ATOM 0 HB3 LEU A 35 22.719 -11.017 4.028 1.00 32.13 H new ATOM 0 HG LEU A 35 22.772 -9.749 6.167 1.00 32.43 H new ATOM 0 HD11 LEU A 35 20.888 -9.854 7.715 1.00 61.53 H new ATOM 0 HD12 LEU A 35 20.574 -8.832 6.292 1.00 61.53 H new ATOM 0 HD13 LEU A 35 19.858 -10.458 6.395 1.00 61.53 H new ATOM 0 HD21 LEU A 35 22.351 -11.744 7.594 1.00 22.21 H new ATOM 0 HD22 LEU A 35 21.492 -12.504 6.234 1.00 22.21 H new ATOM 0 HD23 LEU A 35 23.229 -12.145 6.099 1.00 22.21 H new ATOM 574 N CYS A 36 19.380 -9.538 3.420 1.00 21.41 N ATOM 575 CA CYS A 36 17.971 -9.278 3.544 1.00 73.21 C ATOM 576 C CYS A 36 17.601 -9.564 5.009 1.00 52.50 C ATOM 577 O CYS A 36 17.697 -10.702 5.475 1.00 71.04 O ATOM 578 CB CYS A 36 17.206 -10.192 2.556 1.00 3.15 C ATOM 579 SG CYS A 36 15.405 -10.085 2.582 1.00 73.21 S ATOM 0 H CYS A 36 19.591 -10.492 3.126 1.00 21.41 H new ATOM 0 HA CYS A 36 17.708 -8.249 3.299 1.00 73.21 H new ATOM 0 HB2 CYS A 36 17.546 -9.962 1.546 1.00 3.15 H new ATOM 0 HB3 CYS A 36 17.489 -11.225 2.760 1.00 3.15 H new ATOM 0 HG CYS A 36 14.899 -11.144 2.024 1.00 73.21 H new ATOM 585 N LEU A 37 17.271 -8.531 5.739 1.00 64.42 N ATOM 586 CA LEU A 37 17.044 -8.605 7.145 1.00 42.24 C ATOM 587 C LEU A 37 15.632 -8.143 7.497 1.00 11.41 C ATOM 588 O LEU A 37 15.277 -7.025 7.198 1.00 11.43 O ATOM 589 CB LEU A 37 18.069 -7.690 7.817 1.00 45.03 C ATOM 590 CG LEU A 37 17.974 -7.562 9.321 1.00 62.34 C ATOM 591 CD1 LEU A 37 18.323 -8.872 10.011 1.00 71.02 C ATOM 592 CD2 LEU A 37 18.837 -6.423 9.829 1.00 4.24 C ATOM 0 H LEU A 37 17.151 -7.594 5.355 1.00 64.42 H new ATOM 0 HA LEU A 37 17.147 -9.635 7.487 1.00 42.24 H new ATOM 0 HB2 LEU A 37 19.066 -8.053 7.568 1.00 45.03 H new ATOM 0 HB3 LEU A 37 17.974 -6.695 7.383 1.00 45.03 H new ATOM 0 HG LEU A 37 16.939 -7.328 9.569 1.00 62.34 H new ATOM 0 HD11 LEU A 37 18.245 -8.746 11.091 1.00 71.02 H new ATOM 0 HD12 LEU A 37 17.632 -9.650 9.685 1.00 71.02 H new ATOM 0 HD13 LEU A 37 19.342 -9.160 9.752 1.00 71.02 H new ATOM 0 HD21 LEU A 37 18.749 -6.355 10.913 1.00 4.24 H new ATOM 0 HD22 LEU A 37 19.877 -6.607 9.561 1.00 4.24 H new ATOM 0 HD23 LEU A 37 18.506 -5.487 9.379 1.00 4.24 H new ATOM 604 N LYS A 38 14.830 -9.036 8.086 1.00 35.34 N ATOM 605 CA LYS A 38 13.473 -8.723 8.582 1.00 75.53 C ATOM 606 C LYS A 38 13.423 -7.374 9.325 1.00 41.33 C ATOM 607 O LYS A 38 14.333 -7.044 10.104 1.00 43.44 O ATOM 608 CB LYS A 38 12.935 -9.853 9.522 1.00 23.31 C ATOM 609 CG LYS A 38 13.555 -9.935 10.937 1.00 64.22 C ATOM 610 CD LYS A 38 15.001 -10.431 10.969 1.00 24.30 C ATOM 611 CE LYS A 38 15.108 -11.915 10.654 1.00 73.23 C ATOM 612 NZ LYS A 38 16.494 -12.415 10.806 1.00 75.54 N ATOM 0 H LYS A 38 15.101 -10.008 8.236 1.00 35.34 H new ATOM 0 HA LYS A 38 12.834 -8.654 7.701 1.00 75.53 H new ATOM 0 HB2 LYS A 38 11.858 -9.722 9.630 1.00 23.31 H new ATOM 0 HB3 LYS A 38 13.091 -10.811 9.026 1.00 23.31 H new ATOM 0 HG2 LYS A 38 13.513 -8.947 11.396 1.00 64.22 H new ATOM 0 HG3 LYS A 38 12.944 -10.597 11.550 1.00 64.22 H new ATOM 0 HD2 LYS A 38 15.593 -9.865 10.250 1.00 24.30 H new ATOM 0 HD3 LYS A 38 15.427 -10.239 11.954 1.00 24.30 H new ATOM 0 HE2 LYS A 38 14.446 -12.475 11.315 1.00 73.23 H new ATOM 0 HE3 LYS A 38 14.767 -12.095 9.634 1.00 73.23 H new ATOM 0 HZ1 LYS A 38 16.523 -13.430 10.582 1.00 75.54 H new ATOM 0 HZ2 LYS A 38 17.122 -11.899 10.157 1.00 75.54 H new ATOM 0 HZ3 LYS A 38 16.811 -12.267 11.785 1.00 75.54 H new ATOM 626 N ILE A 39 12.409 -6.599 9.056 1.00 72.04 N ATOM 627 CA ILE A 39 12.252 -5.336 9.716 1.00 60.21 C ATOM 628 C ILE A 39 11.536 -5.540 11.046 1.00 14.41 C ATOM 629 O ILE A 39 10.379 -5.966 11.048 1.00 34.24 O ATOM 630 CB ILE A 39 11.551 -4.244 8.826 1.00 33.51 C ATOM 631 CG1 ILE A 39 11.468 -2.919 9.591 1.00 54.31 C ATOM 632 CG2 ILE A 39 10.179 -4.680 8.305 1.00 35.31 C ATOM 633 CD1 ILE A 39 10.769 -1.803 8.848 1.00 41.42 C ATOM 634 OXT ILE A 39 12.138 -5.301 12.099 1.00 0.00 O ATOM 0 H ILE A 39 11.677 -6.822 8.381 1.00 72.04 H new ATOM 0 HA ILE A 39 13.249 -4.939 9.906 1.00 60.21 H new ATOM 0 HB ILE A 39 12.169 -4.104 7.939 1.00 33.51 H new ATOM 0 HG12 ILE A 39 10.948 -3.091 10.533 1.00 54.31 H new ATOM 0 HG13 ILE A 39 12.479 -2.595 9.839 1.00 54.31 H new ATOM 0 HG21 ILE A 39 9.750 -3.882 7.699 1.00 35.31 H new ATOM 0 HG22 ILE A 39 10.289 -5.578 7.697 1.00 35.31 H new ATOM 0 HG23 ILE A 39 9.520 -4.890 9.147 1.00 35.31 H new ATOM 0 HD11 ILE A 39 10.758 -0.905 9.466 1.00 41.42 H new ATOM 0 HD12 ILE A 39 11.299 -1.597 7.918 1.00 41.42 H new ATOM 0 HD13 ILE A 39 9.745 -2.101 8.623 1.00 41.42 H new TER 646 ILE A 39