USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=15 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 8 CYS SG : rot 52:sc= -3.48! USER MOD Set 1.2: A 31 CYS SG : rot -78:sc= -10.7! USER MOD Set 2.1: A 25 CYS SG : rot 67:sc= -5.5! USER MOD Set 2.2: A 36 CYS SG : rot 170:sc= -6.49! USER MOD Set 3.1: A 7 SER OG : rot -130:sc= 0 USER MOD Set 3.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 4 CYS SG : rot -168:sc= -10.4! USER MOD Set 4.2: A 15 LYS NZ :NH3+ 176:sc= -0.222 (180deg=-0.35) USER MOD Set 4.3: A 17 CYS SG : rot 151:sc= -7.34! USER MOD Single : A 1 ILE N :NH3+ -117:sc= 0.0647 (180deg=-0.0641) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= 0.627 (180deg=0.484) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -171:sc=-0.00773 (180deg=-0.107) USER MOD Single : A 24 LYS NZ :NH3+ -162:sc= -0.101 (180deg=-0.444) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -167:sc= -0.0151 (180deg=-0.201) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -152:sc= 2.16 (180deg=1.68) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.577 -0.855 1.715 1.00 3.43 N ATOM 2 CA ILE A 1 3.074 -1.929 0.862 1.00 54.41 C ATOM 3 C ILE A 1 4.427 -1.538 0.351 1.00 41.55 C ATOM 4 O ILE A 1 4.777 -0.359 0.377 1.00 52.23 O ATOM 5 CB ILE A 1 2.151 -2.212 -0.363 1.00 54.55 C ATOM 6 CG1 ILE A 1 2.007 -0.964 -1.257 1.00 51.21 C ATOM 7 CG2 ILE A 1 0.791 -2.721 0.090 1.00 24.52 C ATOM 8 CD1 ILE A 1 1.306 -1.222 -2.573 1.00 25.41 C ATOM 0 H1 ILE A 1 2.457 -1.210 2.685 1.00 3.43 H new ATOM 0 H2 ILE A 1 3.258 -0.069 1.715 1.00 3.43 H new ATOM 0 H3 ILE A 1 1.661 -0.520 1.353 1.00 3.43 H new ATOM 0 HA ILE A 1 3.107 -2.837 1.465 1.00 54.41 H new ATOM 0 HB ILE A 1 2.621 -2.992 -0.961 1.00 54.55 H new ATOM 0 HG12 ILE A 1 1.457 -0.199 -0.709 1.00 51.21 H new ATOM 0 HG13 ILE A 1 2.999 -0.559 -1.459 1.00 51.21 H new ATOM 0 HG21 ILE A 1 0.165 -2.911 -0.782 1.00 24.52 H new ATOM 0 HG22 ILE A 1 0.918 -3.645 0.654 1.00 24.52 H new ATOM 0 HG23 ILE A 1 0.314 -1.972 0.722 1.00 24.52 H new ATOM 0 HD11 ILE A 1 1.246 -0.294 -3.141 1.00 25.41 H new ATOM 0 HD12 ILE A 1 1.866 -1.962 -3.145 1.00 25.41 H new ATOM 0 HD13 ILE A 1 0.300 -1.596 -2.382 1.00 25.41 H new ATOM 22 N PHE A 2 5.185 -2.487 -0.120 1.00 42.41 N ATOM 23 CA PHE A 2 6.476 -2.176 -0.624 1.00 20.22 C ATOM 24 C PHE A 2 6.570 -2.271 -2.146 1.00 42.25 C ATOM 25 O PHE A 2 6.274 -3.313 -2.762 1.00 23.12 O ATOM 26 CB PHE A 2 7.616 -2.904 0.122 1.00 33.05 C ATOM 27 CG PHE A 2 7.468 -4.388 0.380 1.00 33.44 C ATOM 28 CD1 PHE A 2 7.110 -5.252 -0.618 1.00 42.13 C ATOM 29 CD2 PHE A 2 7.746 -4.911 1.642 1.00 52.11 C ATOM 30 CE1 PHE A 2 7.016 -6.594 -0.390 1.00 3.43 C ATOM 31 CE2 PHE A 2 7.658 -6.271 1.884 1.00 33.00 C ATOM 32 CZ PHE A 2 7.291 -7.115 0.862 1.00 42.34 C ATOM 0 H PHE A 2 4.927 -3.473 -0.162 1.00 42.41 H new ATOM 0 HA PHE A 2 6.630 -1.120 -0.402 1.00 20.22 H new ATOM 0 HB2 PHE A 2 8.534 -2.755 -0.446 1.00 33.05 H new ATOM 0 HB3 PHE A 2 7.753 -2.411 1.084 1.00 33.05 H new ATOM 0 HD1 PHE A 2 6.898 -4.865 -1.604 1.00 42.13 H new ATOM 0 HD2 PHE A 2 8.034 -4.246 2.442 1.00 52.11 H new ATOM 0 HE1 PHE A 2 6.725 -7.255 -1.193 1.00 3.43 H new ATOM 0 HE2 PHE A 2 7.875 -6.665 2.866 1.00 33.00 H new ATOM 0 HZ PHE A 2 7.218 -8.178 1.036 1.00 42.34 H new ATOM 42 N GLU A 3 6.915 -1.170 -2.734 1.00 10.20 N ATOM 43 CA GLU A 3 7.094 -1.051 -4.154 1.00 52.31 C ATOM 44 C GLU A 3 8.587 -0.958 -4.418 1.00 12.02 C ATOM 45 O GLU A 3 9.221 0.044 -4.069 1.00 43.20 O ATOM 46 CB GLU A 3 6.377 0.200 -4.660 1.00 71.22 C ATOM 47 CG GLU A 3 4.883 0.215 -4.372 1.00 1.43 C ATOM 48 CD GLU A 3 4.202 1.448 -4.907 1.00 73.52 C ATOM 49 OE1 GLU A 3 3.913 1.504 -6.126 1.00 53.34 O ATOM 50 OE2 GLU A 3 3.961 2.393 -4.132 1.00 61.13 O ATOM 0 H GLU A 3 7.086 -0.301 -2.228 1.00 10.20 H new ATOM 0 HA GLU A 3 6.674 -1.911 -4.676 1.00 52.31 H new ATOM 0 HB2 GLU A 3 6.834 1.078 -4.203 1.00 71.22 H new ATOM 0 HB3 GLU A 3 6.530 0.284 -5.736 1.00 71.22 H new ATOM 0 HG2 GLU A 3 4.423 -0.670 -4.812 1.00 1.43 H new ATOM 0 HG3 GLU A 3 4.724 0.155 -3.295 1.00 1.43 H new ATOM 57 N CYS A 4 9.164 -2.015 -4.949 1.00 73.13 N ATOM 58 CA CYS A 4 10.601 -2.088 -5.124 1.00 23.14 C ATOM 59 C CYS A 4 11.010 -3.159 -6.171 1.00 31.40 C ATOM 60 O CYS A 4 10.174 -3.578 -6.968 1.00 5.44 O ATOM 61 CB CYS A 4 11.164 -2.371 -3.754 1.00 4.03 C ATOM 62 SG CYS A 4 10.129 -3.472 -2.749 1.00 35.41 S ATOM 0 H CYS A 4 8.657 -2.841 -5.269 1.00 73.13 H new ATOM 0 HA CYS A 4 11.001 -1.156 -5.524 1.00 23.14 H new ATOM 0 HB2 CYS A 4 12.153 -2.817 -3.863 1.00 4.03 H new ATOM 0 HB3 CYS A 4 11.296 -1.428 -3.224 1.00 4.03 H new ATOM 0 HG CYS A 4 10.550 -3.460 -1.519 1.00 35.41 H new ATOM 68 N VAL A 5 12.280 -3.634 -6.141 1.00 40.13 N ATOM 69 CA VAL A 5 12.815 -4.605 -7.150 1.00 22.21 C ATOM 70 C VAL A 5 13.406 -5.879 -6.492 1.00 42.33 C ATOM 71 O VAL A 5 13.354 -6.976 -7.043 1.00 51.14 O ATOM 72 CB VAL A 5 13.896 -3.933 -8.057 1.00 24.44 C ATOM 73 CG1 VAL A 5 14.401 -4.882 -9.129 1.00 1.24 C ATOM 74 CG2 VAL A 5 13.358 -2.666 -8.693 1.00 51.35 C ATOM 0 H VAL A 5 12.960 -3.364 -5.430 1.00 40.13 H new ATOM 0 HA VAL A 5 11.966 -4.909 -7.763 1.00 22.21 H new ATOM 0 HB VAL A 5 14.737 -3.674 -7.414 1.00 24.44 H new ATOM 0 HG11 VAL A 5 15.151 -4.377 -9.738 1.00 1.24 H new ATOM 0 HG12 VAL A 5 14.846 -5.759 -8.658 1.00 1.24 H new ATOM 0 HG13 VAL A 5 13.569 -5.193 -9.761 1.00 1.24 H new ATOM 0 HG21 VAL A 5 14.129 -2.217 -9.319 1.00 51.35 H new ATOM 0 HG22 VAL A 5 12.489 -2.907 -9.305 1.00 51.35 H new ATOM 0 HG23 VAL A 5 13.069 -1.962 -7.913 1.00 51.35 H new ATOM 84 N PHE A 6 13.896 -5.695 -5.318 1.00 65.31 N ATOM 85 CA PHE A 6 14.574 -6.700 -4.491 1.00 1.14 C ATOM 86 C PHE A 6 15.719 -7.389 -5.174 1.00 23.33 C ATOM 87 O PHE A 6 15.691 -8.587 -5.438 1.00 54.50 O ATOM 88 CB PHE A 6 13.673 -7.693 -3.800 1.00 51.22 C ATOM 89 CG PHE A 6 14.257 -8.294 -2.508 1.00 35.14 C ATOM 90 CD1 PHE A 6 15.206 -9.310 -2.526 1.00 0.52 C ATOM 91 CD2 PHE A 6 13.813 -7.839 -1.277 1.00 13.40 C ATOM 92 CE1 PHE A 6 15.695 -9.846 -1.347 1.00 53.31 C ATOM 93 CE2 PHE A 6 14.293 -8.368 -0.093 1.00 62.30 C ATOM 94 CZ PHE A 6 15.239 -9.374 -0.129 1.00 13.23 C ATOM 0 H PHE A 6 13.844 -4.788 -4.855 1.00 65.31 H new ATOM 0 HA PHE A 6 14.995 -6.086 -3.695 1.00 1.14 H new ATOM 0 HB2 PHE A 6 12.728 -7.204 -3.563 1.00 51.22 H new ATOM 0 HB3 PHE A 6 13.447 -8.503 -4.493 1.00 51.22 H new ATOM 0 HD1 PHE A 6 15.566 -9.686 -3.472 1.00 0.52 H new ATOM 0 HD2 PHE A 6 13.074 -7.052 -1.241 1.00 13.40 H new ATOM 0 HE1 PHE A 6 16.433 -10.634 -1.378 1.00 53.31 H new ATOM 0 HE2 PHE A 6 13.930 -7.997 0.854 1.00 62.30 H new ATOM 0 HZ PHE A 6 15.622 -9.791 0.791 1.00 13.23 H new ATOM 104 N SER A 7 16.671 -6.617 -5.557 1.00 52.25 N ATOM 105 CA SER A 7 17.949 -7.174 -5.945 1.00 61.01 C ATOM 106 C SER A 7 18.825 -7.190 -4.681 1.00 4.11 C ATOM 107 O SER A 7 19.925 -7.697 -4.647 1.00 74.52 O ATOM 108 CB SER A 7 18.566 -6.307 -7.002 1.00 12.11 C ATOM 109 OG SER A 7 17.598 -5.946 -7.975 1.00 15.33 O ATOM 0 H SER A 7 16.606 -5.601 -5.616 1.00 52.25 H new ATOM 0 HA SER A 7 17.846 -8.180 -6.352 1.00 61.01 H new ATOM 0 HB2 SER A 7 18.985 -5.410 -6.546 1.00 12.11 H new ATOM 0 HB3 SER A 7 19.391 -6.836 -7.479 1.00 12.11 H new ATOM 0 HG SER A 7 17.951 -6.127 -8.871 1.00 15.33 H new ATOM 115 N CYS A 8 18.270 -6.556 -3.673 1.00 2.42 N ATOM 116 CA CYS A 8 18.785 -6.405 -2.314 1.00 72.55 C ATOM 117 C CYS A 8 20.118 -5.648 -2.233 1.00 63.44 C ATOM 118 O CYS A 8 20.719 -5.517 -1.166 1.00 2.41 O ATOM 119 CB CYS A 8 18.771 -7.728 -1.535 1.00 21.31 C ATOM 120 SG CYS A 8 18.722 -7.534 0.269 1.00 71.01 S ATOM 0 H CYS A 8 17.369 -6.090 -3.784 1.00 2.42 H new ATOM 0 HA CYS A 8 18.081 -5.750 -1.800 1.00 72.55 H new ATOM 0 HB2 CYS A 8 17.906 -8.312 -1.849 1.00 21.31 H new ATOM 0 HB3 CYS A 8 19.658 -8.303 -1.803 1.00 21.31 H new ATOM 0 HG CYS A 8 17.749 -6.735 0.593 1.00 71.01 H new ATOM 126 N ASP A 9 20.540 -5.123 -3.352 1.00 3.41 N ATOM 127 CA ASP A 9 21.694 -4.275 -3.430 1.00 53.24 C ATOM 128 C ASP A 9 21.385 -2.970 -2.802 1.00 22.10 C ATOM 129 O ASP A 9 20.266 -2.526 -2.870 1.00 40.30 O ATOM 130 CB ASP A 9 22.043 -3.988 -4.862 1.00 45.52 C ATOM 131 CG ASP A 9 22.525 -5.184 -5.622 1.00 3.03 C ATOM 132 OD1 ASP A 9 23.688 -5.593 -5.438 1.00 31.02 O ATOM 133 OD2 ASP A 9 21.772 -5.715 -6.448 1.00 73.02 O ATOM 0 H ASP A 9 20.081 -5.277 -4.250 1.00 3.41 H new ATOM 0 HA ASP A 9 22.518 -4.783 -2.929 1.00 53.24 H new ATOM 0 HB2 ASP A 9 21.166 -3.580 -5.364 1.00 45.52 H new ATOM 0 HB3 ASP A 9 22.813 -3.218 -4.890 1.00 45.52 H new ATOM 138 N ILE A 10 22.373 -2.355 -2.234 1.00 4.24 N ATOM 139 CA ILE A 10 22.262 -1.023 -1.648 1.00 21.12 C ATOM 140 C ILE A 10 21.835 0.020 -2.720 1.00 42.13 C ATOM 141 O ILE A 10 21.172 1.021 -2.419 1.00 1.31 O ATOM 142 CB ILE A 10 23.623 -0.605 -0.999 1.00 63.21 C ATOM 143 CG1 ILE A 10 23.590 0.851 -0.509 1.00 71.44 C ATOM 144 CG2 ILE A 10 24.771 -0.838 -1.965 1.00 64.14 C ATOM 145 CD1 ILE A 10 24.914 1.370 0.028 1.00 52.32 C ATOM 0 H ILE A 10 23.306 -2.759 -2.154 1.00 4.24 H new ATOM 0 HA ILE A 10 21.494 -1.052 -0.875 1.00 21.12 H new ATOM 0 HB ILE A 10 23.785 -1.235 -0.124 1.00 63.21 H new ATOM 0 HG12 ILE A 10 23.272 1.490 -1.333 1.00 71.44 H new ATOM 0 HG13 ILE A 10 22.836 0.940 0.273 1.00 71.44 H new ATOM 0 HG21 ILE A 10 25.708 -0.541 -1.495 1.00 64.14 H new ATOM 0 HG22 ILE A 10 24.816 -1.895 -2.228 1.00 64.14 H new ATOM 0 HG23 ILE A 10 24.614 -0.246 -2.866 1.00 64.14 H new ATOM 0 HD11 ILE A 10 24.795 2.404 0.350 1.00 52.32 H new ATOM 0 HD12 ILE A 10 25.227 0.760 0.875 1.00 52.32 H new ATOM 0 HD13 ILE A 10 25.670 1.319 -0.756 1.00 52.32 H new ATOM 157 N LYS A 11 22.217 -0.228 -3.957 1.00 21.31 N ATOM 158 CA LYS A 11 21.876 0.661 -5.037 1.00 12.31 C ATOM 159 C LYS A 11 20.501 0.322 -5.626 1.00 2.10 C ATOM 160 O LYS A 11 19.695 1.209 -5.879 1.00 55.22 O ATOM 161 CB LYS A 11 22.957 0.606 -6.130 1.00 72.15 C ATOM 162 CG LYS A 11 22.703 1.512 -7.333 1.00 42.11 C ATOM 163 CD LYS A 11 22.665 2.985 -6.947 1.00 61.10 C ATOM 164 CE LYS A 11 22.389 3.848 -8.158 1.00 13.32 C ATOM 165 NZ LYS A 11 22.385 5.290 -7.848 1.00 41.02 N ATOM 0 H LYS A 11 22.765 -1.042 -4.234 1.00 21.31 H new ATOM 0 HA LYS A 11 21.826 1.674 -4.638 1.00 12.31 H new ATOM 0 HB2 LYS A 11 23.915 0.876 -5.686 1.00 72.15 H new ATOM 0 HB3 LYS A 11 23.046 -0.422 -6.481 1.00 72.15 H new ATOM 0 HG2 LYS A 11 23.484 1.353 -8.076 1.00 42.11 H new ATOM 0 HG3 LYS A 11 21.758 1.236 -7.800 1.00 42.11 H new ATOM 0 HD2 LYS A 11 21.894 3.149 -6.194 1.00 61.10 H new ATOM 0 HD3 LYS A 11 23.616 3.273 -6.498 1.00 61.10 H new ATOM 0 HE2 LYS A 11 23.143 3.648 -8.920 1.00 13.32 H new ATOM 0 HE3 LYS A 11 21.424 3.570 -8.583 1.00 13.32 H new ATOM 0 HZ1 LYS A 11 22.191 5.831 -8.715 1.00 41.02 H new ATOM 0 HZ2 LYS A 11 21.648 5.491 -7.142 1.00 41.02 H new ATOM 0 HZ3 LYS A 11 23.313 5.566 -7.468 1.00 41.02 H new ATOM 179 N LYS A 12 20.233 -0.956 -5.816 1.00 22.23 N ATOM 180 CA LYS A 12 19.001 -1.366 -6.491 1.00 73.13 C ATOM 181 C LYS A 12 17.827 -1.377 -5.526 1.00 44.31 C ATOM 182 O LYS A 12 16.736 -0.895 -5.853 1.00 33.01 O ATOM 183 CB LYS A 12 19.166 -2.729 -7.159 1.00 33.11 C ATOM 184 CG LYS A 12 20.453 -2.852 -7.969 1.00 21.35 C ATOM 185 CD LYS A 12 20.460 -4.046 -8.933 1.00 75.23 C ATOM 186 CE LYS A 12 19.346 -3.965 -9.979 1.00 41.13 C ATOM 187 NZ LYS A 12 19.424 -5.071 -10.958 1.00 63.03 N ATOM 0 H LYS A 12 20.837 -1.723 -5.520 1.00 22.23 H new ATOM 0 HA LYS A 12 18.791 -0.633 -7.270 1.00 73.13 H new ATOM 0 HB2 LYS A 12 19.151 -3.505 -6.394 1.00 33.11 H new ATOM 0 HB3 LYS A 12 18.314 -2.910 -7.814 1.00 33.11 H new ATOM 0 HG2 LYS A 12 20.603 -1.935 -8.539 1.00 21.35 H new ATOM 0 HG3 LYS A 12 21.296 -2.944 -7.284 1.00 21.35 H new ATOM 0 HD2 LYS A 12 21.425 -4.095 -9.438 1.00 75.23 H new ATOM 0 HD3 LYS A 12 20.352 -4.969 -8.363 1.00 75.23 H new ATOM 0 HE2 LYS A 12 18.377 -3.990 -9.480 1.00 41.13 H new ATOM 0 HE3 LYS A 12 19.410 -3.012 -10.503 1.00 41.13 H new ATOM 0 HZ1 LYS A 12 18.652 -4.979 -11.648 1.00 63.03 H new ATOM 0 HZ2 LYS A 12 20.338 -5.032 -11.453 1.00 63.03 H new ATOM 0 HZ3 LYS A 12 19.337 -5.981 -10.462 1.00 63.03 H new ATOM 201 N GLU A 13 18.057 -1.932 -4.365 1.00 61.43 N ATOM 202 CA GLU A 13 17.124 -1.951 -3.295 1.00 21.14 C ATOM 203 C GLU A 13 17.569 -1.007 -2.198 1.00 50.22 C ATOM 204 O GLU A 13 18.530 -0.251 -2.373 1.00 52.53 O ATOM 205 CB GLU A 13 17.048 -3.334 -2.696 1.00 53.23 C ATOM 206 CG GLU A 13 15.841 -4.065 -3.157 1.00 33.33 C ATOM 207 CD GLU A 13 14.661 -3.187 -3.150 1.00 74.44 C ATOM 208 OE1 GLU A 13 14.495 -2.368 -2.207 1.00 55.11 O ATOM 209 OE2 GLU A 13 13.914 -3.254 -4.117 1.00 51.43 O ATOM 0 H GLU A 13 18.936 -2.398 -4.141 1.00 61.43 H new ATOM 0 HA GLU A 13 16.154 -1.650 -3.691 1.00 21.14 H new ATOM 0 HB2 GLU A 13 17.941 -3.898 -2.967 1.00 53.23 H new ATOM 0 HB3 GLU A 13 17.036 -3.260 -1.609 1.00 53.23 H new ATOM 0 HG2 GLU A 13 16.007 -4.450 -4.163 1.00 33.33 H new ATOM 0 HG3 GLU A 13 15.663 -4.925 -2.511 1.00 33.33 H new ATOM 216 N GLY A 14 16.883 -1.026 -1.083 1.00 1.44 N ATOM 217 CA GLY A 14 17.362 -0.257 0.055 1.00 21.31 C ATOM 218 C GLY A 14 16.271 0.127 1.006 1.00 13.14 C ATOM 219 O GLY A 14 16.159 1.318 1.392 1.00 3.21 O ATOM 0 H GLY A 14 16.018 -1.545 -0.932 1.00 1.44 H new ATOM 0 HA2 GLY A 14 18.113 -0.839 0.589 1.00 21.31 H new ATOM 0 HA3 GLY A 14 17.856 0.645 -0.306 1.00 21.31 H new ATOM 223 N LYS A 15 15.502 -0.874 1.438 1.00 53.42 N ATOM 224 CA LYS A 15 14.313 -0.700 2.284 1.00 73.14 C ATOM 225 C LYS A 15 13.586 -2.054 2.448 1.00 54.31 C ATOM 226 O LYS A 15 13.996 -3.029 1.814 1.00 61.44 O ATOM 227 CB LYS A 15 13.366 0.397 1.698 1.00 62.00 C ATOM 228 CG LYS A 15 12.899 0.216 0.262 1.00 62.25 C ATOM 229 CD LYS A 15 12.098 1.441 -0.172 1.00 41.32 C ATOM 230 CE LYS A 15 11.528 1.302 -1.569 1.00 22.22 C ATOM 231 NZ LYS A 15 10.578 0.187 -1.665 1.00 45.44 N ATOM 0 H LYS A 15 15.690 -1.850 1.206 1.00 53.42 H new ATOM 0 HA LYS A 15 14.625 -0.358 3.271 1.00 73.14 H new ATOM 0 HB2 LYS A 15 12.484 0.457 2.335 1.00 62.00 H new ATOM 0 HB3 LYS A 15 13.877 1.357 1.769 1.00 62.00 H new ATOM 0 HG2 LYS A 15 13.757 0.078 -0.396 1.00 62.25 H new ATOM 0 HG3 LYS A 15 12.285 -0.681 0.178 1.00 62.25 H new ATOM 0 HD2 LYS A 15 11.284 1.606 0.533 1.00 41.32 H new ATOM 0 HD3 LYS A 15 12.739 2.322 -0.131 1.00 41.32 H new ATOM 0 HE2 LYS A 15 11.029 2.229 -1.851 1.00 22.22 H new ATOM 0 HE3 LYS A 15 12.341 1.148 -2.279 1.00 22.22 H new ATOM 0 HZ1 LYS A 15 10.160 0.168 -2.617 1.00 45.44 H new ATOM 0 HZ2 LYS A 15 11.075 -0.709 -1.487 1.00 45.44 H new ATOM 0 HZ3 LYS A 15 9.825 0.311 -0.959 1.00 45.44 H new ATOM 245 N PRO A 16 12.578 -2.168 3.382 1.00 53.21 N ATOM 246 CA PRO A 16 11.730 -3.382 3.516 1.00 34.11 C ATOM 247 C PRO A 16 11.085 -3.735 2.209 1.00 2.45 C ATOM 248 O PRO A 16 10.280 -2.970 1.685 1.00 2.12 O ATOM 249 CB PRO A 16 10.658 -2.972 4.541 1.00 33.31 C ATOM 250 CG PRO A 16 10.786 -1.490 4.686 1.00 15.30 C ATOM 251 CD PRO A 16 12.218 -1.167 4.407 1.00 35.40 C ATOM 0 HA PRO A 16 12.304 -4.257 3.821 1.00 34.11 H new ATOM 0 HB2 PRO A 16 9.661 -3.247 4.197 1.00 33.31 H new ATOM 0 HB3 PRO A 16 10.816 -3.474 5.495 1.00 33.31 H new ATOM 0 HG2 PRO A 16 10.127 -0.972 3.989 1.00 15.30 H new ATOM 0 HG3 PRO A 16 10.503 -1.171 5.689 1.00 15.30 H new ATOM 0 HD2 PRO A 16 12.340 -0.148 4.040 1.00 35.40 H new ATOM 0 HD3 PRO A 16 12.836 -1.260 5.300 1.00 35.40 H new ATOM 259 N CYS A 17 11.457 -4.872 1.678 1.00 20.13 N ATOM 260 CA CYS A 17 11.013 -5.292 0.395 1.00 20.23 C ATOM 261 C CYS A 17 10.705 -6.793 0.330 1.00 11.33 C ATOM 262 O CYS A 17 10.754 -7.506 1.351 1.00 53.21 O ATOM 263 CB CYS A 17 12.034 -4.864 -0.645 1.00 51.14 C ATOM 264 SG CYS A 17 12.117 -3.072 -0.829 1.00 74.23 S ATOM 0 H CYS A 17 12.084 -5.532 2.138 1.00 20.13 H new ATOM 0 HA CYS A 17 10.062 -4.805 0.182 1.00 20.23 H new ATOM 0 HB2 CYS A 17 13.016 -5.244 -0.364 1.00 51.14 H new ATOM 0 HB3 CYS A 17 11.781 -5.314 -1.605 1.00 51.14 H new ATOM 0 HG CYS A 17 13.314 -2.729 -1.204 1.00 74.23 H new ATOM 270 N LYS A 18 10.378 -7.243 -0.876 1.00 55.33 N ATOM 271 CA LYS A 18 9.904 -8.618 -1.159 1.00 55.34 C ATOM 272 C LYS A 18 11.031 -9.581 -1.487 1.00 74.01 C ATOM 273 O LYS A 18 11.552 -9.534 -2.564 1.00 33.41 O ATOM 274 CB LYS A 18 8.874 -8.604 -2.314 1.00 44.12 C ATOM 275 CG LYS A 18 8.989 -7.417 -3.275 1.00 4.23 C ATOM 276 CD LYS A 18 10.349 -7.359 -3.941 1.00 51.24 C ATOM 277 CE LYS A 18 10.590 -6.090 -4.700 1.00 24.41 C ATOM 278 NZ LYS A 18 9.748 -6.053 -5.930 1.00 10.44 N ATOM 0 H LYS A 18 10.432 -6.660 -1.711 1.00 55.33 H new ATOM 0 HA LYS A 18 9.433 -8.977 -0.244 1.00 55.34 H new ATOM 0 HB2 LYS A 18 8.981 -9.526 -2.886 1.00 44.12 H new ATOM 0 HB3 LYS A 18 7.872 -8.609 -1.886 1.00 44.12 H new ATOM 0 HG2 LYS A 18 8.214 -7.491 -4.038 1.00 4.23 H new ATOM 0 HG3 LYS A 18 8.812 -6.490 -2.730 1.00 4.23 H new ATOM 0 HD2 LYS A 18 11.122 -7.470 -3.181 1.00 51.24 H new ATOM 0 HD3 LYS A 18 10.447 -8.204 -4.622 1.00 51.24 H new ATOM 0 HE2 LYS A 18 10.361 -5.232 -4.068 1.00 24.41 H new ATOM 0 HE3 LYS A 18 11.643 -6.015 -4.970 1.00 24.41 H new ATOM 0 HZ1 LYS A 18 9.630 -5.067 -6.240 1.00 10.44 H new ATOM 0 HZ2 LYS A 18 10.210 -6.600 -6.684 1.00 10.44 H new ATOM 0 HZ3 LYS A 18 8.816 -6.466 -5.725 1.00 10.44 H new ATOM 292 N PRO A 19 11.429 -10.463 -0.572 1.00 55.32 N ATOM 293 CA PRO A 19 12.549 -11.386 -0.805 1.00 24.31 C ATOM 294 C PRO A 19 12.383 -12.237 -2.060 1.00 35.33 C ATOM 295 O PRO A 19 11.673 -13.258 -2.073 1.00 51.13 O ATOM 296 CB PRO A 19 12.569 -12.240 0.428 1.00 10.42 C ATOM 297 CG PRO A 19 11.937 -11.402 1.458 1.00 61.33 C ATOM 298 CD PRO A 19 10.851 -10.656 0.755 1.00 24.44 C ATOM 0 HA PRO A 19 13.479 -10.844 -0.976 1.00 24.31 H new ATOM 0 HB2 PRO A 19 12.019 -13.169 0.278 1.00 10.42 H new ATOM 0 HB3 PRO A 19 13.587 -12.514 0.706 1.00 10.42 H new ATOM 0 HG2 PRO A 19 11.534 -12.012 2.267 1.00 61.33 H new ATOM 0 HG3 PRO A 19 12.658 -10.717 1.904 1.00 61.33 H new ATOM 0 HD2 PRO A 19 9.922 -11.226 0.717 1.00 24.44 H new ATOM 0 HD3 PRO A 19 10.624 -9.708 1.243 1.00 24.44 H new ATOM 306 N LYS A 20 13.002 -11.776 -3.103 1.00 54.45 N ATOM 307 CA LYS A 20 12.939 -12.371 -4.387 1.00 63.35 C ATOM 308 C LYS A 20 14.164 -13.232 -4.563 1.00 61.10 C ATOM 309 O LYS A 20 15.291 -12.733 -4.540 1.00 53.31 O ATOM 310 CB LYS A 20 12.894 -11.252 -5.441 1.00 33.13 C ATOM 311 CG LYS A 20 12.608 -11.702 -6.859 1.00 63.41 C ATOM 312 CD LYS A 20 11.251 -12.370 -6.959 1.00 40.44 C ATOM 313 CE LYS A 20 10.897 -12.687 -8.391 1.00 11.34 C ATOM 314 NZ LYS A 20 9.638 -13.439 -8.482 1.00 25.44 N ATOM 0 H LYS A 20 13.587 -10.941 -3.073 1.00 54.45 H new ATOM 0 HA LYS A 20 12.049 -12.991 -4.499 1.00 63.35 H new ATOM 0 HB2 LYS A 20 12.132 -10.530 -5.147 1.00 33.13 H new ATOM 0 HB3 LYS A 20 13.850 -10.728 -5.430 1.00 33.13 H new ATOM 0 HG2 LYS A 20 12.644 -10.844 -7.530 1.00 63.41 H new ATOM 0 HG3 LYS A 20 13.383 -12.395 -7.187 1.00 63.41 H new ATOM 0 HD2 LYS A 20 11.252 -13.288 -6.371 1.00 40.44 H new ATOM 0 HD3 LYS A 20 10.490 -11.718 -6.531 1.00 40.44 H new ATOM 0 HE2 LYS A 20 10.810 -11.761 -8.959 1.00 11.34 H new ATOM 0 HE3 LYS A 20 11.701 -13.266 -8.846 1.00 11.34 H new ATOM 0 HZ1 LYS A 20 9.425 -13.640 -9.480 1.00 25.44 H new ATOM 0 HZ2 LYS A 20 9.730 -14.334 -7.961 1.00 25.44 H new ATOM 0 HZ3 LYS A 20 8.867 -12.876 -8.070 1.00 25.44 H new ATOM 328 N GLY A 21 13.951 -14.510 -4.657 1.00 53.10 N ATOM 329 CA GLY A 21 15.035 -15.434 -4.811 1.00 23.04 C ATOM 330 C GLY A 21 15.519 -15.962 -3.485 1.00 2.23 C ATOM 331 O GLY A 21 16.356 -16.870 -3.439 1.00 64.45 O ATOM 0 H GLY A 21 13.027 -14.940 -4.629 1.00 53.10 H new ATOM 0 HA2 GLY A 21 14.716 -16.266 -5.438 1.00 23.04 H new ATOM 0 HA3 GLY A 21 15.859 -14.943 -5.329 1.00 23.04 H new ATOM 335 N GLU A 22 15.011 -15.402 -2.403 1.00 42.43 N ATOM 336 CA GLU A 22 15.398 -15.820 -1.082 1.00 73.13 C ATOM 337 C GLU A 22 14.467 -16.938 -0.634 1.00 60.25 C ATOM 338 O GLU A 22 13.249 -16.850 -0.838 1.00 20.32 O ATOM 339 CB GLU A 22 15.274 -14.656 -0.129 1.00 1.04 C ATOM 340 CG GLU A 22 16.097 -13.413 -0.489 1.00 71.31 C ATOM 341 CD GLU A 22 17.586 -13.569 -0.270 1.00 62.40 C ATOM 342 OE1 GLU A 22 18.281 -14.153 -1.133 1.00 34.31 O ATOM 343 OE2 GLU A 22 18.103 -13.069 0.762 1.00 44.43 O ATOM 0 H GLU A 22 14.323 -14.649 -2.422 1.00 42.43 H new ATOM 0 HA GLU A 22 16.430 -16.171 -1.090 1.00 73.13 H new ATOM 0 HB2 GLU A 22 14.224 -14.369 -0.069 1.00 1.04 H new ATOM 0 HB3 GLU A 22 15.571 -14.991 0.865 1.00 1.04 H new ATOM 0 HG2 GLU A 22 15.919 -13.164 -1.535 1.00 71.31 H new ATOM 0 HG3 GLU A 22 15.740 -12.571 0.104 1.00 71.31 H new ATOM 350 N LYS A 23 15.022 -17.968 -0.051 1.00 44.55 N ATOM 351 CA LYS A 23 14.242 -19.118 0.382 1.00 71.33 C ATOM 352 C LYS A 23 13.936 -19.017 1.882 1.00 43.51 C ATOM 353 O LYS A 23 12.857 -19.394 2.343 1.00 32.33 O ATOM 354 CB LYS A 23 15.029 -20.400 0.073 1.00 63.33 C ATOM 355 CG LYS A 23 14.299 -21.701 0.344 1.00 43.54 C ATOM 356 CD LYS A 23 15.185 -22.885 -0.017 1.00 42.33 C ATOM 357 CE LYS A 23 14.484 -24.215 0.201 1.00 73.24 C ATOM 358 NZ LYS A 23 14.088 -24.418 1.612 1.00 52.40 N ATOM 0 H LYS A 23 16.021 -18.042 0.140 1.00 44.55 H new ATOM 0 HA LYS A 23 13.293 -19.142 -0.153 1.00 71.33 H new ATOM 0 HB2 LYS A 23 15.321 -20.381 -0.977 1.00 63.33 H new ATOM 0 HB3 LYS A 23 15.947 -20.391 0.660 1.00 63.33 H new ATOM 0 HG2 LYS A 23 14.016 -21.756 1.395 1.00 43.54 H new ATOM 0 HG3 LYS A 23 13.377 -21.737 -0.236 1.00 43.54 H new ATOM 0 HD2 LYS A 23 15.490 -22.804 -1.060 1.00 42.33 H new ATOM 0 HD3 LYS A 23 16.094 -22.853 0.584 1.00 42.33 H new ATOM 0 HE2 LYS A 23 13.599 -24.264 -0.433 1.00 73.24 H new ATOM 0 HE3 LYS A 23 15.144 -25.026 -0.109 1.00 73.24 H new ATOM 0 HZ1 LYS A 23 13.754 -25.394 1.742 1.00 52.40 H new ATOM 0 HZ2 LYS A 23 14.907 -24.247 2.230 1.00 52.40 H new ATOM 0 HZ3 LYS A 23 13.325 -23.755 1.857 1.00 52.40 H new ATOM 372 N LYS A 24 14.884 -18.492 2.623 1.00 23.13 N ATOM 373 CA LYS A 24 14.758 -18.339 4.062 1.00 52.31 C ATOM 374 C LYS A 24 14.205 -16.972 4.391 1.00 71.34 C ATOM 375 O LYS A 24 13.246 -16.841 5.156 1.00 0.24 O ATOM 376 CB LYS A 24 16.112 -18.548 4.755 1.00 3.32 C ATOM 377 CG LYS A 24 16.632 -19.964 4.648 1.00 15.14 C ATOM 378 CD LYS A 24 17.984 -20.128 5.311 1.00 10.41 C ATOM 379 CE LYS A 24 18.403 -21.595 5.338 1.00 34.40 C ATOM 380 NZ LYS A 24 17.470 -22.421 6.152 1.00 1.43 N ATOM 0 H LYS A 24 15.771 -18.156 2.247 1.00 23.13 H new ATOM 0 HA LYS A 24 14.068 -19.098 4.430 1.00 52.31 H new ATOM 0 HB2 LYS A 24 16.843 -17.867 4.319 1.00 3.32 H new ATOM 0 HB3 LYS A 24 16.017 -18.283 5.808 1.00 3.32 H new ATOM 0 HG2 LYS A 24 15.918 -20.647 5.108 1.00 15.14 H new ATOM 0 HG3 LYS A 24 16.708 -20.243 3.597 1.00 15.14 H new ATOM 0 HD2 LYS A 24 18.730 -19.542 4.774 1.00 10.41 H new ATOM 0 HD3 LYS A 24 17.944 -19.738 6.328 1.00 10.41 H new ATOM 0 HE2 LYS A 24 18.437 -21.982 4.320 1.00 34.40 H new ATOM 0 HE3 LYS A 24 19.411 -21.678 5.745 1.00 34.40 H new ATOM 0 HZ1 LYS A 24 17.930 -23.320 6.402 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 17.219 -21.907 7.020 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 16.608 -22.614 5.603 1.00 1.43 H new ATOM 394 N CYS A 25 14.820 -15.967 3.830 1.00 62.15 N ATOM 395 CA CYS A 25 14.376 -14.608 3.962 1.00 25.42 C ATOM 396 C CYS A 25 12.981 -14.501 3.313 1.00 63.04 C ATOM 397 O CYS A 25 12.825 -14.743 2.112 1.00 62.34 O ATOM 398 CB CYS A 25 15.444 -13.691 3.304 1.00 63.24 C ATOM 399 SG CYS A 25 15.008 -11.972 3.032 1.00 55.44 S ATOM 0 H CYS A 25 15.658 -16.072 3.259 1.00 62.15 H new ATOM 0 HA CYS A 25 14.274 -14.290 5.000 1.00 25.42 H new ATOM 0 HB2 CYS A 25 16.338 -13.716 3.927 1.00 63.24 H new ATOM 0 HB3 CYS A 25 15.713 -14.126 2.341 1.00 63.24 H new ATOM 0 HG CYS A 25 14.869 -11.373 4.177 1.00 55.44 H new ATOM 405 N THR A 26 11.962 -14.242 4.127 1.00 63.53 N ATOM 406 CA THR A 26 10.596 -14.203 3.655 1.00 75.31 C ATOM 407 C THR A 26 9.687 -13.474 4.669 1.00 23.35 C ATOM 408 O THR A 26 9.896 -13.569 5.898 1.00 31.11 O ATOM 409 CB THR A 26 10.060 -15.658 3.383 1.00 21.05 C ATOM 410 OG1 THR A 26 8.755 -15.613 2.797 1.00 64.34 O ATOM 411 CG2 THR A 26 10.005 -16.489 4.662 1.00 25.42 C ATOM 0 H THR A 26 12.066 -14.055 5.124 1.00 63.53 H new ATOM 0 HA THR A 26 10.578 -13.648 2.717 1.00 75.31 H new ATOM 0 HB THR A 26 10.758 -16.131 2.692 1.00 21.05 H new ATOM 0 HG1 THR A 26 8.438 -16.526 2.633 1.00 64.34 H new ATOM 0 HG21 THR A 26 9.630 -17.486 4.432 1.00 25.42 H new ATOM 0 HG22 THR A 26 11.005 -16.567 5.089 1.00 25.42 H new ATOM 0 HG23 THR A 26 9.341 -16.008 5.380 1.00 25.42 H new ATOM 419 N GLY A 27 8.719 -12.726 4.167 1.00 1.23 N ATOM 420 CA GLY A 27 7.778 -12.042 5.030 1.00 5.41 C ATOM 421 C GLY A 27 8.075 -10.564 5.203 1.00 11.54 C ATOM 422 O GLY A 27 7.793 -9.988 6.264 1.00 12.14 O ATOM 0 H GLY A 27 8.566 -12.579 3.169 1.00 1.23 H new ATOM 0 HA2 GLY A 27 6.774 -12.157 4.622 1.00 5.41 H new ATOM 0 HA3 GLY A 27 7.781 -12.522 6.009 1.00 5.41 H new ATOM 426 N GLY A 28 8.596 -9.942 4.171 1.00 75.11 N ATOM 427 CA GLY A 28 8.937 -8.533 4.246 1.00 34.34 C ATOM 428 C GLY A 28 10.234 -8.302 4.981 1.00 11.42 C ATOM 429 O GLY A 28 10.282 -8.305 6.226 1.00 54.13 O ATOM 0 H GLY A 28 8.794 -10.383 3.273 1.00 75.11 H new ATOM 0 HA2 GLY A 28 9.014 -8.125 3.238 1.00 34.34 H new ATOM 0 HA3 GLY A 28 8.135 -7.992 4.748 1.00 34.34 H new ATOM 433 N TRP A 29 11.281 -8.108 4.232 1.00 23.24 N ATOM 434 CA TRP A 29 12.609 -7.958 4.780 1.00 31.21 C ATOM 435 C TRP A 29 13.296 -6.743 4.173 1.00 34.44 C ATOM 436 O TRP A 29 13.230 -6.514 2.980 1.00 33.11 O ATOM 437 CB TRP A 29 13.420 -9.224 4.516 1.00 73.11 C ATOM 438 CG TRP A 29 13.138 -10.417 5.447 1.00 11.01 C ATOM 439 CD1 TRP A 29 11.940 -10.941 5.738 1.00 23.10 C ATOM 440 CD2 TRP A 29 14.095 -11.248 6.160 1.00 1.31 C ATOM 441 NE1 TRP A 29 12.060 -12.011 6.575 1.00 61.12 N ATOM 442 CE2 TRP A 29 13.362 -12.226 6.847 1.00 31.24 C ATOM 443 CE3 TRP A 29 15.475 -11.258 6.283 1.00 21.30 C ATOM 444 CZ2 TRP A 29 13.959 -13.199 7.642 1.00 44.44 C ATOM 445 CZ3 TRP A 29 16.071 -12.224 7.070 1.00 53.30 C ATOM 446 CH2 TRP A 29 15.313 -13.183 7.740 1.00 72.02 C ATOM 0 H TRP A 29 11.243 -8.048 3.214 1.00 23.24 H new ATOM 0 HA TRP A 29 12.537 -7.805 5.857 1.00 31.21 H new ATOM 0 HB2 TRP A 29 13.237 -9.540 3.489 1.00 73.11 H new ATOM 0 HB3 TRP A 29 14.479 -8.975 4.589 1.00 73.11 H new ATOM 0 HD1 TRP A 29 11.001 -10.565 5.359 1.00 23.10 H new ATOM 0 HE1 TRP A 29 11.284 -12.563 6.939 1.00 61.12 H new ATOM 0 HE3 TRP A 29 16.076 -10.521 5.771 1.00 21.30 H new ATOM 0 HZ2 TRP A 29 13.368 -13.939 8.161 1.00 44.44 H new ATOM 0 HZ3 TRP A 29 17.146 -12.237 7.168 1.00 53.30 H new ATOM 0 HH2 TRP A 29 15.811 -13.925 8.347 1.00 72.02 H new ATOM 457 N ARG A 30 13.924 -5.983 5.017 1.00 74.41 N ATOM 458 CA ARG A 30 14.609 -4.750 4.682 1.00 34.22 C ATOM 459 C ARG A 30 15.923 -5.043 4.016 1.00 24.13 C ATOM 460 O ARG A 30 16.808 -5.623 4.639 1.00 32.21 O ATOM 461 CB ARG A 30 14.881 -3.963 5.984 1.00 61.33 C ATOM 462 CG ARG A 30 13.643 -3.738 6.850 1.00 52.12 C ATOM 463 CD ARG A 30 13.999 -3.269 8.262 1.00 21.34 C ATOM 464 NE ARG A 30 14.638 -1.939 8.314 1.00 14.34 N ATOM 465 CZ ARG A 30 15.238 -1.425 9.409 1.00 51.41 C ATOM 466 NH1 ARG A 30 15.421 -2.169 10.493 1.00 72.52 N ATOM 467 NH2 ARG A 30 15.659 -0.176 9.406 1.00 11.13 N ATOM 0 H ARG A 30 13.982 -6.208 6.010 1.00 74.41 H new ATOM 0 HA ARG A 30 13.985 -4.171 4.002 1.00 34.22 H new ATOM 0 HB2 ARG A 30 15.628 -4.499 6.570 1.00 61.33 H new ATOM 0 HB3 ARG A 30 15.312 -2.995 5.727 1.00 61.33 H new ATOM 0 HG2 ARG A 30 13.000 -2.997 6.375 1.00 52.12 H new ATOM 0 HG3 ARG A 30 13.072 -4.664 6.911 1.00 52.12 H new ATOM 0 HD2 ARG A 30 13.092 -3.248 8.865 1.00 21.34 H new ATOM 0 HD3 ARG A 30 14.668 -3.999 8.718 1.00 21.34 H new ATOM 0 HE ARG A 30 14.625 -1.371 7.467 1.00 14.34 H new ATOM 0 HH11 ARG A 30 15.107 -3.139 10.504 1.00 72.52 H new ATOM 0 HH12 ARG A 30 15.875 -1.770 11.314 1.00 72.52 H new ATOM 0 HH21 ARG A 30 15.532 0.403 8.576 1.00 11.13 H new ATOM 0 HH22 ARG A 30 16.112 0.211 10.234 1.00 11.13 H new ATOM 481 N CYS A 31 16.039 -4.700 2.756 1.00 41.45 N ATOM 482 CA CYS A 31 17.313 -4.765 2.100 1.00 32.13 C ATOM 483 C CYS A 31 18.128 -3.640 2.610 1.00 2.24 C ATOM 484 O CYS A 31 17.764 -2.462 2.432 1.00 33.33 O ATOM 485 CB CYS A 31 17.197 -4.660 0.591 1.00 1.24 C ATOM 486 SG CYS A 31 16.392 -6.043 -0.168 1.00 45.43 S ATOM 0 H CYS A 31 15.269 -4.375 2.171 1.00 41.45 H new ATOM 0 HA CYS A 31 17.770 -5.731 2.313 1.00 32.13 H new ATOM 0 HB2 CYS A 31 16.649 -3.752 0.341 1.00 1.24 H new ATOM 0 HB3 CYS A 31 18.196 -4.556 0.167 1.00 1.24 H new ATOM 0 HG CYS A 31 17.220 -7.043 -0.236 1.00 45.43 H new ATOM 492 N LYS A 32 19.149 -3.977 3.304 1.00 42.03 N ATOM 493 CA LYS A 32 20.021 -3.034 3.872 1.00 43.30 C ATOM 494 C LYS A 32 21.420 -3.467 3.514 1.00 35.41 C ATOM 495 O LYS A 32 21.614 -4.630 3.159 1.00 71.03 O ATOM 496 CB LYS A 32 19.769 -2.985 5.383 1.00 23.33 C ATOM 497 CG LYS A 32 20.538 -1.917 6.137 1.00 73.44 C ATOM 498 CD LYS A 32 20.014 -1.763 7.556 1.00 23.45 C ATOM 499 CE LYS A 32 18.617 -1.121 7.585 1.00 24.24 C ATOM 500 NZ LYS A 32 18.638 0.287 7.114 1.00 72.22 N ATOM 0 H LYS A 32 19.404 -4.946 3.495 1.00 42.03 H new ATOM 0 HA LYS A 32 19.865 -2.023 3.497 1.00 43.30 H new ATOM 0 HB2 LYS A 32 18.704 -2.829 5.552 1.00 23.33 H new ATOM 0 HB3 LYS A 32 20.020 -3.957 5.808 1.00 23.33 H new ATOM 0 HG2 LYS A 32 21.596 -2.177 6.163 1.00 73.44 H new ATOM 0 HG3 LYS A 32 20.456 -0.966 5.611 1.00 73.44 H new ATOM 0 HD2 LYS A 32 19.974 -2.741 8.036 1.00 23.45 H new ATOM 0 HD3 LYS A 32 20.707 -1.152 8.134 1.00 23.45 H new ATOM 0 HE2 LYS A 32 17.939 -1.702 6.960 1.00 24.24 H new ATOM 0 HE3 LYS A 32 18.223 -1.157 8.601 1.00 24.24 H new ATOM 0 HZ1 LYS A 32 17.736 0.747 7.353 1.00 72.22 H new ATOM 0 HZ2 LYS A 32 19.419 0.796 7.575 1.00 72.22 H new ATOM 0 HZ3 LYS A 32 18.773 0.306 6.083 1.00 72.22 H new ATOM 514 N ILE A 33 22.375 -2.552 3.616 1.00 74.03 N ATOM 515 CA ILE A 33 23.772 -2.754 3.173 1.00 63.43 C ATOM 516 C ILE A 33 24.377 -4.071 3.708 1.00 40.53 C ATOM 517 O ILE A 33 25.225 -4.681 3.067 1.00 63.51 O ATOM 518 CB ILE A 33 24.666 -1.558 3.599 1.00 1.24 C ATOM 519 CG1 ILE A 33 23.974 -0.229 3.249 1.00 72.12 C ATOM 520 CG2 ILE A 33 26.020 -1.633 2.885 1.00 14.12 C ATOM 521 CD1 ILE A 33 24.744 1.001 3.676 1.00 40.04 C ATOM 0 H ILE A 33 22.210 -1.628 4.014 1.00 74.03 H new ATOM 0 HA ILE A 33 23.745 -2.818 2.085 1.00 63.43 H new ATOM 0 HB ILE A 33 24.824 -1.608 4.676 1.00 1.24 H new ATOM 0 HG12 ILE A 33 23.814 -0.188 2.172 1.00 72.12 H new ATOM 0 HG13 ILE A 33 22.990 -0.210 3.718 1.00 72.12 H new ATOM 0 HG21 ILE A 33 26.640 -0.790 3.190 1.00 14.12 H new ATOM 0 HG22 ILE A 33 26.520 -2.565 3.149 1.00 14.12 H new ATOM 0 HG23 ILE A 33 25.865 -1.598 1.807 1.00 14.12 H new ATOM 0 HD11 ILE A 33 24.188 1.895 3.392 1.00 40.04 H new ATOM 0 HD12 ILE A 33 24.882 0.987 4.757 1.00 40.04 H new ATOM 0 HD13 ILE A 33 25.718 1.009 3.186 1.00 40.04 H new ATOM 533 N LYS A 34 23.921 -4.498 4.868 1.00 3.44 N ATOM 534 CA LYS A 34 24.355 -5.752 5.437 1.00 12.22 C ATOM 535 C LYS A 34 23.768 -6.935 4.661 1.00 53.45 C ATOM 536 O LYS A 34 24.502 -7.677 4.002 1.00 52.43 O ATOM 537 CB LYS A 34 23.970 -5.870 6.933 1.00 63.10 C ATOM 538 CG LYS A 34 24.839 -5.081 7.924 1.00 70.14 C ATOM 539 CD LYS A 34 24.761 -3.571 7.756 1.00 53.35 C ATOM 540 CE LYS A 34 25.682 -2.876 8.754 1.00 53.31 C ATOM 541 NZ LYS A 34 25.702 -1.411 8.576 1.00 74.11 N ATOM 0 H LYS A 34 23.245 -3.988 5.437 1.00 3.44 H new ATOM 0 HA LYS A 34 25.442 -5.775 5.361 1.00 12.22 H new ATOM 0 HB2 LYS A 34 22.937 -5.542 7.047 1.00 63.10 H new ATOM 0 HB3 LYS A 34 24.003 -6.923 7.213 1.00 63.10 H new ATOM 0 HG2 LYS A 34 24.538 -5.338 8.939 1.00 70.14 H new ATOM 0 HG3 LYS A 34 25.877 -5.395 7.810 1.00 70.14 H new ATOM 0 HD2 LYS A 34 25.043 -3.297 6.739 1.00 53.35 H new ATOM 0 HD3 LYS A 34 23.735 -3.235 7.904 1.00 53.35 H new ATOM 0 HE2 LYS A 34 25.358 -3.112 9.768 1.00 53.31 H new ATOM 0 HE3 LYS A 34 26.694 -3.266 8.643 1.00 53.31 H new ATOM 0 HZ1 LYS A 34 26.342 -0.985 9.277 1.00 74.11 H new ATOM 0 HZ2 LYS A 34 26.036 -1.182 7.618 1.00 74.11 H new ATOM 0 HZ3 LYS A 34 24.742 -1.032 8.708 1.00 74.11 H new ATOM 555 N LEU A 35 22.441 -7.025 4.661 1.00 73.54 N ATOM 556 CA LEU A 35 21.684 -8.174 4.165 1.00 0.01 C ATOM 557 C LEU A 35 20.224 -7.813 4.179 1.00 70.11 C ATOM 558 O LEU A 35 19.864 -6.640 4.348 1.00 51.31 O ATOM 559 CB LEU A 35 21.850 -9.405 5.103 1.00 43.33 C ATOM 560 CG LEU A 35 23.172 -10.149 5.084 1.00 51.42 C ATOM 561 CD1 LEU A 35 23.192 -11.238 6.142 1.00 52.40 C ATOM 562 CD2 LEU A 35 23.439 -10.738 3.715 1.00 33.42 C ATOM 0 H LEU A 35 21.843 -6.279 5.017 1.00 73.54 H new ATOM 0 HA LEU A 35 22.047 -8.420 3.167 1.00 0.01 H new ATOM 0 HB2 LEU A 35 21.671 -9.071 6.125 1.00 43.33 H new ATOM 0 HB3 LEU A 35 21.063 -10.118 4.858 1.00 43.33 H new ATOM 0 HG LEU A 35 23.963 -9.434 5.310 1.00 51.42 H new ATOM 0 HD11 LEU A 35 24.149 -11.758 6.110 1.00 52.40 H new ATOM 0 HD12 LEU A 35 23.054 -10.791 7.127 1.00 52.40 H new ATOM 0 HD13 LEU A 35 22.387 -11.947 5.950 1.00 52.40 H new ATOM 0 HD21 LEU A 35 24.392 -11.267 3.726 1.00 33.42 H new ATOM 0 HD22 LEU A 35 22.641 -11.434 3.456 1.00 33.42 H new ATOM 0 HD23 LEU A 35 23.476 -9.938 2.976 1.00 33.42 H new ATOM 574 N CYS A 36 19.401 -8.809 4.020 1.00 31.41 N ATOM 575 CA CYS A 36 17.983 -8.652 4.159 1.00 2.23 C ATOM 576 C CYS A 36 17.645 -8.844 5.646 1.00 42.15 C ATOM 577 O CYS A 36 18.187 -9.744 6.288 1.00 53.11 O ATOM 578 CB CYS A 36 17.231 -9.646 3.233 1.00 14.20 C ATOM 579 SG CYS A 36 17.727 -11.399 3.374 1.00 74.11 S ATOM 0 H CYS A 36 19.697 -9.757 3.789 1.00 31.41 H new ATOM 0 HA CYS A 36 17.659 -7.659 3.848 1.00 2.23 H new ATOM 0 HB2 CYS A 36 16.164 -9.572 3.443 1.00 14.20 H new ATOM 0 HB3 CYS A 36 17.375 -9.330 2.200 1.00 14.20 H new ATOM 0 HG CYS A 36 16.889 -12.142 2.713 1.00 74.11 H new ATOM 585 N LEU A 37 16.835 -7.970 6.203 1.00 72.13 N ATOM 586 CA LEU A 37 16.517 -7.999 7.612 1.00 60.30 C ATOM 587 C LEU A 37 15.007 -7.777 7.844 1.00 25.32 C ATOM 588 O LEU A 37 14.506 -6.719 7.534 1.00 33.32 O ATOM 589 CB LEU A 37 17.331 -6.879 8.260 1.00 54.42 C ATOM 590 CG LEU A 37 17.059 -6.571 9.711 1.00 44.30 C ATOM 591 CD1 LEU A 37 17.454 -7.734 10.611 1.00 23.23 C ATOM 592 CD2 LEU A 37 17.765 -5.289 10.116 1.00 43.44 C ATOM 0 H LEU A 37 16.378 -7.217 5.689 1.00 72.13 H new ATOM 0 HA LEU A 37 16.761 -8.969 8.046 1.00 60.30 H new ATOM 0 HB2 LEU A 37 18.387 -7.130 8.162 1.00 54.42 H new ATOM 0 HB3 LEU A 37 17.166 -5.967 7.686 1.00 54.42 H new ATOM 0 HG LEU A 37 15.986 -6.424 9.835 1.00 44.30 H new ATOM 0 HD11 LEU A 37 17.244 -7.478 11.650 1.00 23.23 H new ATOM 0 HD12 LEU A 37 16.882 -8.620 10.333 1.00 23.23 H new ATOM 0 HD13 LEU A 37 18.518 -7.938 10.495 1.00 23.23 H new ATOM 0 HD21 LEU A 37 17.561 -5.077 11.166 1.00 43.44 H new ATOM 0 HD22 LEU A 37 18.839 -5.404 9.971 1.00 43.44 H new ATOM 0 HD23 LEU A 37 17.402 -4.464 9.502 1.00 43.44 H new ATOM 604 N LYS A 38 14.313 -8.797 8.368 1.00 21.25 N ATOM 605 CA LYS A 38 12.852 -8.782 8.662 1.00 54.34 C ATOM 606 C LYS A 38 12.370 -7.443 9.218 1.00 22.32 C ATOM 607 O LYS A 38 12.947 -6.904 10.175 1.00 25.30 O ATOM 608 CB LYS A 38 12.515 -9.871 9.697 1.00 0.13 C ATOM 609 CG LYS A 38 11.029 -9.994 10.041 1.00 44.42 C ATOM 610 CD LYS A 38 10.252 -10.695 8.942 1.00 20.11 C ATOM 611 CE LYS A 38 8.767 -10.737 9.238 1.00 0.34 C ATOM 612 NZ LYS A 38 8.108 -9.437 8.992 1.00 55.42 N ATOM 0 H LYS A 38 14.754 -9.685 8.610 1.00 21.25 H new ATOM 0 HA LYS A 38 12.347 -8.962 7.713 1.00 54.34 H new ATOM 0 HB2 LYS A 38 12.867 -10.831 9.320 1.00 0.13 H new ATOM 0 HB3 LYS A 38 13.069 -9.666 10.613 1.00 0.13 H new ATOM 0 HG2 LYS A 38 10.916 -10.546 10.974 1.00 44.42 H new ATOM 0 HG3 LYS A 38 10.611 -9.001 10.205 1.00 44.42 H new ATOM 0 HD2 LYS A 38 10.419 -10.181 7.995 1.00 20.11 H new ATOM 0 HD3 LYS A 38 10.627 -11.711 8.824 1.00 20.11 H new ATOM 0 HE2 LYS A 38 8.297 -11.502 8.620 1.00 0.34 H new ATOM 0 HE3 LYS A 38 8.614 -11.028 10.277 1.00 0.34 H new ATOM 0 HZ1 LYS A 38 7.278 -9.346 9.612 1.00 55.42 H new ATOM 0 HZ2 LYS A 38 8.776 -8.666 9.193 1.00 55.42 H new ATOM 0 HZ3 LYS A 38 7.806 -9.383 7.998 1.00 55.42 H new ATOM 626 N ILE A 39 11.326 -6.926 8.624 1.00 63.11 N ATOM 627 CA ILE A 39 10.721 -5.706 9.070 1.00 44.41 C ATOM 628 C ILE A 39 9.575 -6.095 10.018 1.00 42.50 C ATOM 629 O ILE A 39 9.559 -5.640 11.161 1.00 52.44 O ATOM 630 CB ILE A 39 10.260 -4.804 7.840 1.00 1.42 C ATOM 631 CG1 ILE A 39 9.914 -3.334 8.224 1.00 63.43 C ATOM 632 CG2 ILE A 39 9.137 -5.432 7.028 1.00 2.41 C ATOM 633 CD1 ILE A 39 8.678 -3.131 9.069 1.00 15.11 C ATOM 634 OXT ILE A 39 8.779 -6.994 9.665 1.00 0.00 O ATOM 0 H ILE A 39 10.872 -7.345 7.813 1.00 63.11 H new ATOM 0 HA ILE A 39 11.432 -5.081 9.611 1.00 44.41 H new ATOM 0 HB ILE A 39 11.143 -4.757 7.202 1.00 1.42 H new ATOM 0 HG12 ILE A 39 10.765 -2.911 8.758 1.00 63.43 H new ATOM 0 HG13 ILE A 39 9.797 -2.760 7.305 1.00 63.43 H new ATOM 0 HG21 ILE A 39 8.868 -4.769 6.205 1.00 2.41 H new ATOM 0 HG22 ILE A 39 9.469 -6.390 6.629 1.00 2.41 H new ATOM 0 HG23 ILE A 39 8.268 -5.587 7.668 1.00 2.41 H new ATOM 0 HD11 ILE A 39 8.545 -2.068 9.269 1.00 15.11 H new ATOM 0 HD12 ILE A 39 7.807 -3.512 8.537 1.00 15.11 H new ATOM 0 HD13 ILE A 39 8.790 -3.666 10.012 1.00 15.11 H new TER 646 ILE A 39