USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 363 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -153:sc= 0 (180deg=-0.175) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -136:sc= -0.111 (180deg=-2.53!) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ -155:sc= -0.0508 (180deg=-0.371) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 LYS NZ :NH3+ 154:sc= -0.0235 (180deg=-0.594) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.975 0.435 5.845 1.00 11.00 N ATOM 2 CA GLU A 1 13.772 -0.413 4.976 1.00 43.05 C ATOM 3 C GLU A 1 13.325 -0.253 3.521 1.00 3.13 C ATOM 4 O GLU A 1 12.166 0.061 3.256 1.00 41.21 O ATOM 5 CB GLU A 1 13.694 -1.877 5.414 1.00 31.44 C ATOM 6 CG GLU A 1 15.076 -2.533 5.386 1.00 61.14 C ATOM 7 CD GLU A 1 14.981 -4.025 5.712 1.00 44.11 C ATOM 8 OE1 GLU A 1 14.477 -4.766 4.840 1.00 40.41 O ATOM 9 OE2 GLU A 1 15.416 -4.392 6.825 1.00 13.44 O ATOM 0 H1 GLU A 1 13.527 0.682 6.691 1.00 11.00 H new ATOM 0 H2 GLU A 1 12.713 1.304 5.337 1.00 11.00 H new ATOM 0 H3 GLU A 1 12.113 -0.073 6.130 1.00 11.00 H new ATOM 0 HA GLU A 1 14.813 -0.100 5.053 1.00 43.05 H new ATOM 0 HB2 GLU A 1 13.279 -1.937 6.420 1.00 31.44 H new ATOM 0 HB3 GLU A 1 13.016 -2.421 4.757 1.00 31.44 H new ATOM 0 HG2 GLU A 1 15.526 -2.400 4.402 1.00 61.14 H new ATOM 0 HG3 GLU A 1 15.731 -2.041 6.105 1.00 61.14 H new ATOM 16 N ILE A 2 14.268 -0.474 2.618 1.00 62.14 N ATOM 17 CA ILE A 2 13.987 -0.358 1.197 1.00 13.42 C ATOM 18 C ILE A 2 12.968 -1.426 0.794 1.00 71.52 C ATOM 19 O ILE A 2 11.895 -1.106 0.287 1.00 41.35 O ATOM 20 CB ILE A 2 15.283 -0.409 0.387 1.00 3.42 C ATOM 21 CG1 ILE A 2 16.310 0.587 0.933 1.00 14.12 C ATOM 22 CG2 ILE A 2 15.009 -0.190 -1.102 1.00 13.24 C ATOM 23 CD1 ILE A 2 17.633 -0.111 1.254 1.00 34.42 C ATOM 0 H ILE A 2 15.229 -0.733 2.843 1.00 62.14 H new ATOM 0 HA ILE A 2 13.539 0.611 0.976 1.00 13.42 H new ATOM 0 HB ILE A 2 15.712 -1.406 0.492 1.00 3.42 H new ATOM 0 HG12 ILE A 2 16.480 1.377 0.202 1.00 14.12 H new ATOM 0 HG13 ILE A 2 15.918 1.063 1.832 1.00 14.12 H new ATOM 0 HG21 ILE A 2 15.948 -0.231 -1.655 1.00 13.24 H new ATOM 0 HG22 ILE A 2 14.339 -0.968 -1.467 1.00 13.24 H new ATOM 0 HG23 ILE A 2 14.545 0.786 -1.247 1.00 13.24 H new ATOM 0 HD11 ILE A 2 18.345 0.619 1.640 1.00 34.42 H new ATOM 0 HD12 ILE A 2 17.464 -0.885 2.003 1.00 34.42 H new ATOM 0 HD13 ILE A 2 18.034 -0.565 0.348 1.00 34.42 H new ATOM 35 N ALA A 3 13.340 -2.674 1.038 1.00 44.03 N ATOM 36 CA ALA A 3 12.474 -3.793 0.706 1.00 34.24 C ATOM 37 C ALA A 3 11.161 -3.661 1.483 1.00 22.51 C ATOM 38 O ALA A 3 10.146 -4.239 1.096 1.00 61.10 O ATOM 39 CB ALA A 3 13.198 -5.107 1.004 1.00 1.14 C ATOM 0 H ALA A 3 14.230 -2.935 1.462 1.00 44.03 H new ATOM 0 HA ALA A 3 12.232 -3.790 -0.357 1.00 34.24 H new ATOM 0 HB1 ALA A 3 12.548 -5.945 0.755 1.00 1.14 H new ATOM 0 HB2 ALA A 3 14.109 -5.164 0.407 1.00 1.14 H new ATOM 0 HB3 ALA A 3 13.455 -5.149 2.063 1.00 1.14 H new ATOM 45 N ALA A 4 11.224 -2.899 2.565 1.00 1.42 N ATOM 46 CA ALA A 4 10.054 -2.685 3.399 1.00 30.21 C ATOM 47 C ALA A 4 9.103 -1.715 2.696 1.00 40.41 C ATOM 48 O ALA A 4 7.885 -1.870 2.771 1.00 62.33 O ATOM 49 CB ALA A 4 10.493 -2.177 4.774 1.00 63.03 C ATOM 0 H ALA A 4 12.068 -2.422 2.883 1.00 1.42 H new ATOM 0 HA ALA A 4 9.516 -3.621 3.553 1.00 30.21 H new ATOM 0 HB1 ALA A 4 9.615 -2.016 5.400 1.00 63.03 H new ATOM 0 HB2 ALA A 4 11.144 -2.915 5.244 1.00 63.03 H new ATOM 0 HB3 ALA A 4 11.034 -1.237 4.659 1.00 63.03 H new ATOM 55 N LEU A 5 9.694 -0.736 2.028 1.00 43.41 N ATOM 56 CA LEU A 5 8.914 0.259 1.312 1.00 3.14 C ATOM 57 C LEU A 5 7.929 -0.445 0.378 1.00 71.44 C ATOM 58 O LEU A 5 6.771 -0.045 0.275 1.00 42.21 O ATOM 59 CB LEU A 5 9.836 1.251 0.599 1.00 51.54 C ATOM 60 CG LEU A 5 10.090 0.980 -0.887 1.00 22.13 C ATOM 61 CD1 LEU A 5 8.965 1.556 -1.749 1.00 12.11 C ATOM 62 CD2 LEU A 5 11.463 1.503 -1.313 1.00 24.03 C ATOM 0 H LEU A 5 10.704 -0.610 1.967 1.00 43.41 H new ATOM 0 HA LEU A 5 8.323 0.853 2.009 1.00 3.14 H new ATOM 0 HB2 LEU A 5 9.410 2.249 0.699 1.00 51.54 H new ATOM 0 HB3 LEU A 5 10.796 1.261 1.116 1.00 51.54 H new ATOM 0 HG LEU A 5 10.094 -0.099 -1.042 1.00 22.13 H new ATOM 0 HD11 LEU A 5 9.170 1.350 -2.800 1.00 12.11 H new ATOM 0 HD12 LEU A 5 8.018 1.096 -1.467 1.00 12.11 H new ATOM 0 HD13 LEU A 5 8.904 2.633 -1.596 1.00 12.11 H new ATOM 0 HD21 LEU A 5 11.618 1.298 -2.372 1.00 24.03 H new ATOM 0 HD22 LEU A 5 11.512 2.578 -1.141 1.00 24.03 H new ATOM 0 HD23 LEU A 5 12.239 1.006 -0.730 1.00 24.03 H new ATOM 74 N GLU A 6 8.424 -1.485 -0.277 1.00 44.35 N ATOM 75 CA GLU A 6 7.603 -2.250 -1.199 1.00 75.30 C ATOM 76 C GLU A 6 6.382 -2.821 -0.473 1.00 4.21 C ATOM 77 O GLU A 6 5.305 -2.933 -1.057 1.00 65.44 O ATOM 78 CB GLU A 6 8.414 -3.363 -1.864 1.00 20.54 C ATOM 79 CG GLU A 6 8.234 -3.342 -3.383 1.00 31.25 C ATOM 80 CD GLU A 6 7.858 -4.728 -3.911 1.00 10.04 C ATOM 81 OE1 GLU A 6 6.701 -5.133 -3.669 1.00 14.55 O ATOM 82 OE2 GLU A 6 8.737 -5.351 -4.543 1.00 42.53 O ATOM 0 H GLU A 6 9.385 -1.816 -0.187 1.00 44.35 H new ATOM 0 HA GLU A 6 7.255 -1.580 -1.986 1.00 75.30 H new ATOM 0 HB2 GLU A 6 9.469 -3.245 -1.618 1.00 20.54 H new ATOM 0 HB3 GLU A 6 8.101 -4.330 -1.471 1.00 20.54 H new ATOM 0 HG2 GLU A 6 7.458 -2.624 -3.651 1.00 31.25 H new ATOM 0 HG3 GLU A 6 9.156 -3.006 -3.857 1.00 31.25 H new ATOM 89 N LYS A 7 6.591 -3.165 0.789 1.00 4.13 N ATOM 90 CA LYS A 7 5.521 -3.721 1.600 1.00 4.44 C ATOM 91 C LYS A 7 4.544 -2.606 1.979 1.00 20.33 C ATOM 92 O LYS A 7 3.359 -2.861 2.191 1.00 23.22 O ATOM 93 CB LYS A 7 6.096 -4.470 2.804 1.00 65.33 C ATOM 94 CG LYS A 7 5.694 -5.946 2.774 1.00 53.24 C ATOM 95 CD LYS A 7 6.741 -6.815 3.474 1.00 0.54 C ATOM 96 CE LYS A 7 6.201 -8.223 3.732 1.00 2.01 C ATOM 97 NZ LYS A 7 7.298 -9.131 4.137 1.00 15.33 N ATOM 0 H LYS A 7 7.485 -3.070 1.270 1.00 4.13 H new ATOM 0 HA LYS A 7 4.957 -4.461 1.033 1.00 4.44 H new ATOM 0 HB2 LYS A 7 7.183 -4.385 2.805 1.00 65.33 H new ATOM 0 HB3 LYS A 7 5.740 -4.011 3.726 1.00 65.33 H new ATOM 0 HG2 LYS A 7 4.727 -6.073 3.261 1.00 53.24 H new ATOM 0 HG3 LYS A 7 5.576 -6.273 1.741 1.00 53.24 H new ATOM 0 HD2 LYS A 7 7.640 -6.873 2.860 1.00 0.54 H new ATOM 0 HD3 LYS A 7 7.029 -6.353 4.418 1.00 0.54 H new ATOM 0 HE2 LYS A 7 5.441 -8.190 4.512 1.00 2.01 H new ATOM 0 HE3 LYS A 7 5.718 -8.605 2.832 1.00 2.01 H new ATOM 0 HZ1 LYS A 7 6.915 -10.083 4.308 1.00 15.33 H new ATOM 0 HZ2 LYS A 7 8.010 -9.175 3.380 1.00 15.33 H new ATOM 0 HZ3 LYS A 7 7.741 -8.774 5.008 1.00 15.33 H new ATOM 111 N GLU A 8 5.075 -1.395 2.053 1.00 44.45 N ATOM 112 CA GLU A 8 4.265 -0.242 2.402 1.00 13.25 C ATOM 113 C GLU A 8 3.363 0.149 1.229 1.00 31.33 C ATOM 114 O GLU A 8 2.146 0.245 1.382 1.00 63.42 O ATOM 115 CB GLU A 8 5.142 0.935 2.834 1.00 21.13 C ATOM 116 CG GLU A 8 5.754 0.685 4.214 1.00 65.42 C ATOM 117 CD GLU A 8 5.719 1.954 5.068 1.00 70.11 C ATOM 118 OE1 GLU A 8 4.683 2.650 5.007 1.00 54.23 O ATOM 119 OE2 GLU A 8 6.729 2.198 5.764 1.00 44.52 O ATOM 0 H GLU A 8 6.058 -1.187 1.877 1.00 44.45 H new ATOM 0 HA GLU A 8 3.632 -0.511 3.248 1.00 13.25 H new ATOM 0 HB2 GLU A 8 5.936 1.090 2.103 1.00 21.13 H new ATOM 0 HB3 GLU A 8 4.547 1.848 2.856 1.00 21.13 H new ATOM 0 HG2 GLU A 8 5.208 -0.112 4.719 1.00 65.42 H new ATOM 0 HG3 GLU A 8 6.784 0.346 4.103 1.00 65.42 H new ATOM 126 N ILE A 9 3.995 0.364 0.085 1.00 24.12 N ATOM 127 CA ILE A 9 3.265 0.741 -1.114 1.00 10.12 C ATOM 128 C ILE A 9 2.331 -0.400 -1.517 1.00 52.54 C ATOM 129 O ILE A 9 1.316 -0.174 -2.176 1.00 64.01 O ATOM 130 CB ILE A 9 4.234 1.163 -2.220 1.00 2.33 C ATOM 131 CG1 ILE A 9 5.191 0.024 -2.575 1.00 32.40 C ATOM 132 CG2 ILE A 9 4.982 2.442 -1.836 1.00 21.42 C ATOM 133 CD1 ILE A 9 5.254 -0.188 -4.089 1.00 10.20 C ATOM 0 H ILE A 9 5.004 0.284 -0.038 1.00 24.12 H new ATOM 0 HA ILE A 9 2.639 1.612 -0.921 1.00 10.12 H new ATOM 0 HB ILE A 9 3.654 1.386 -3.115 1.00 2.33 H new ATOM 0 HG12 ILE A 9 6.187 0.249 -2.194 1.00 32.40 H new ATOM 0 HG13 ILE A 9 4.864 -0.895 -2.089 1.00 32.40 H new ATOM 0 HG21 ILE A 9 5.664 2.720 -2.640 1.00 21.42 H new ATOM 0 HG22 ILE A 9 4.266 3.247 -1.673 1.00 21.42 H new ATOM 0 HG23 ILE A 9 5.550 2.271 -0.921 1.00 21.42 H new ATOM 0 HD11 ILE A 9 5.941 -1.003 -4.314 1.00 10.20 H new ATOM 0 HD12 ILE A 9 4.261 -0.437 -4.463 1.00 10.20 H new ATOM 0 HD13 ILE A 9 5.605 0.725 -4.570 1.00 10.20 H new ATOM 145 N ALA A 10 2.704 -1.603 -1.105 1.00 42.53 N ATOM 146 CA ALA A 10 1.912 -2.780 -1.416 1.00 40.13 C ATOM 147 C ALA A 10 0.539 -2.655 -0.752 1.00 51.33 C ATOM 148 O ALA A 10 -0.446 -3.198 -1.250 1.00 2.20 O ATOM 149 CB ALA A 10 2.665 -4.035 -0.967 1.00 13.54 C ATOM 0 H ALA A 10 3.545 -1.787 -0.558 1.00 42.53 H new ATOM 0 HA ALA A 10 1.752 -2.863 -2.491 1.00 40.13 H new ATOM 0 HB1 ALA A 10 2.071 -4.919 -1.200 1.00 13.54 H new ATOM 0 HB2 ALA A 10 3.620 -4.092 -1.488 1.00 13.54 H new ATOM 0 HB3 ALA A 10 2.840 -3.989 0.108 1.00 13.54 H new ATOM 155 N ALA A 11 0.519 -1.938 0.361 1.00 12.43 N ATOM 156 CA ALA A 11 -0.717 -1.734 1.097 1.00 1.03 C ATOM 157 C ALA A 11 -1.707 -0.962 0.222 1.00 72.31 C ATOM 158 O ALA A 11 -2.894 -1.280 0.193 1.00 72.25 O ATOM 159 CB ALA A 11 -0.415 -1.013 2.412 1.00 12.40 C ATOM 0 H ALA A 11 1.339 -1.491 0.771 1.00 12.43 H new ATOM 0 HA ALA A 11 -1.176 -2.690 1.347 1.00 1.03 H new ATOM 0 HB1 ALA A 11 -1.342 -0.860 2.964 1.00 12.40 H new ATOM 0 HB2 ALA A 11 0.268 -1.617 3.010 1.00 12.40 H new ATOM 0 HB3 ALA A 11 0.045 -0.048 2.200 1.00 12.40 H new ATOM 165 N LEU A 12 -1.180 0.038 -0.470 1.00 71.40 N ATOM 166 CA LEU A 12 -2.002 0.858 -1.343 1.00 71.00 C ATOM 167 C LEU A 12 -2.795 -0.047 -2.287 1.00 55.25 C ATOM 168 O LEU A 12 -4.005 0.120 -2.445 1.00 24.23 O ATOM 169 CB LEU A 12 -1.144 1.897 -2.066 1.00 14.54 C ATOM 170 CG LEU A 12 -1.726 2.464 -3.362 1.00 3.35 C ATOM 171 CD1 LEU A 12 -2.754 3.559 -3.070 1.00 53.15 C ATOM 172 CD2 LEU A 12 -0.615 2.955 -4.293 1.00 13.23 C ATOM 0 H LEU A 12 -0.194 0.298 -0.444 1.00 71.40 H new ATOM 0 HA LEU A 12 -2.727 1.426 -0.760 1.00 71.00 H new ATOM 0 HB2 LEU A 12 -0.958 2.725 -1.382 1.00 14.54 H new ATOM 0 HB3 LEU A 12 -0.177 1.447 -2.292 1.00 14.54 H new ATOM 0 HG LEU A 12 -2.250 1.661 -3.880 1.00 3.35 H new ATOM 0 HD11 LEU A 12 -3.152 3.944 -4.009 1.00 53.15 H new ATOM 0 HD12 LEU A 12 -3.567 3.145 -2.474 1.00 53.15 H new ATOM 0 HD13 LEU A 12 -2.276 4.369 -2.519 1.00 53.15 H new ATOM 0 HD21 LEU A 12 -1.056 3.353 -5.207 1.00 13.23 H new ATOM 0 HD22 LEU A 12 -0.043 3.738 -3.795 1.00 13.23 H new ATOM 0 HD23 LEU A 12 0.046 2.124 -4.541 1.00 13.23 H new ATOM 184 N GLU A 13 -2.084 -0.988 -2.892 1.00 60.31 N ATOM 185 CA GLU A 13 -2.707 -1.920 -3.816 1.00 61.30 C ATOM 186 C GLU A 13 -3.893 -2.618 -3.147 1.00 10.32 C ATOM 187 O GLU A 13 -4.911 -2.873 -3.791 1.00 22.40 O ATOM 188 CB GLU A 13 -1.691 -2.940 -4.332 1.00 44.34 C ATOM 189 CG GLU A 13 -2.301 -3.812 -5.433 1.00 61.30 C ATOM 190 CD GLU A 13 -1.811 -3.375 -6.814 1.00 1.51 C ATOM 191 OE1 GLU A 13 -0.592 -3.515 -7.055 1.00 73.01 O ATOM 192 OE2 GLU A 13 -2.666 -2.910 -7.598 1.00 14.30 O ATOM 0 H GLU A 13 -1.082 -1.125 -2.760 1.00 60.31 H new ATOM 0 HA GLU A 13 -3.078 -1.359 -4.674 1.00 61.30 H new ATOM 0 HB2 GLU A 13 -0.813 -2.421 -4.718 1.00 44.34 H new ATOM 0 HB3 GLU A 13 -1.353 -3.570 -3.509 1.00 44.34 H new ATOM 0 HG2 GLU A 13 -2.037 -4.856 -5.263 1.00 61.30 H new ATOM 0 HG3 GLU A 13 -3.388 -3.748 -5.392 1.00 61.30 H new ATOM 199 N LYS A 14 -3.723 -2.906 -1.866 1.00 73.31 N ATOM 200 CA LYS A 14 -4.768 -3.570 -1.103 1.00 10.10 C ATOM 201 C LYS A 14 -5.883 -2.568 -0.797 1.00 72.43 C ATOM 202 O LYS A 14 -7.042 -2.952 -0.645 1.00 31.22 O ATOM 203 CB LYS A 14 -4.181 -4.236 0.143 1.00 45.04 C ATOM 204 CG LYS A 14 -3.598 -5.610 -0.194 1.00 74.35 C ATOM 205 CD LYS A 14 -2.316 -5.872 0.598 1.00 74.22 C ATOM 206 CE LYS A 14 -2.046 -7.373 0.723 1.00 20.54 C ATOM 207 NZ LYS A 14 -2.288 -7.829 2.111 1.00 62.34 N ATOM 0 H LYS A 14 -2.878 -2.692 -1.336 1.00 73.31 H new ATOM 0 HA LYS A 14 -5.213 -4.376 -1.687 1.00 10.10 H new ATOM 0 HB2 LYS A 14 -3.403 -3.601 0.567 1.00 45.04 H new ATOM 0 HB3 LYS A 14 -4.956 -4.342 0.903 1.00 45.04 H new ATOM 0 HG2 LYS A 14 -4.332 -6.385 0.029 1.00 74.35 H new ATOM 0 HG3 LYS A 14 -3.388 -5.668 -1.262 1.00 74.35 H new ATOM 0 HD2 LYS A 14 -1.474 -5.387 0.104 1.00 74.22 H new ATOM 0 HD3 LYS A 14 -2.401 -5.430 1.591 1.00 74.22 H new ATOM 0 HE2 LYS A 14 -2.689 -7.923 0.036 1.00 20.54 H new ATOM 0 HE3 LYS A 14 -1.016 -7.588 0.437 1.00 20.54 H new ATOM 0 HZ1 LYS A 14 -2.100 -8.850 2.179 1.00 62.34 H new ATOM 0 HZ2 LYS A 14 -1.657 -7.317 2.760 1.00 62.34 H new ATOM 0 HZ3 LYS A 14 -3.277 -7.641 2.371 1.00 62.34 H new ATOM 221 N GLU A 15 -5.495 -1.304 -0.715 1.00 23.30 N ATOM 222 CA GLU A 15 -6.448 -0.245 -0.430 1.00 21.10 C ATOM 223 C GLU A 15 -7.366 -0.019 -1.633 1.00 33.42 C ATOM 224 O GLU A 15 -8.589 -0.038 -1.496 1.00 71.32 O ATOM 225 CB GLU A 15 -5.729 1.048 -0.038 1.00 33.31 C ATOM 226 CG GLU A 15 -6.662 1.980 0.737 1.00 32.32 C ATOM 227 CD GLU A 15 -7.078 1.355 2.072 1.00 42.43 C ATOM 228 OE1 GLU A 15 -6.186 0.778 2.730 1.00 25.20 O ATOM 229 OE2 GLU A 15 -8.277 1.467 2.401 1.00 14.02 O ATOM 0 H GLU A 15 -4.533 -0.989 -0.841 1.00 23.30 H new ATOM 0 HA GLU A 15 -7.061 -0.552 0.417 1.00 21.10 H new ATOM 0 HB2 GLU A 15 -4.856 0.813 0.571 1.00 33.31 H new ATOM 0 HB3 GLU A 15 -5.366 1.553 -0.934 1.00 33.31 H new ATOM 0 HG2 GLU A 15 -6.163 2.932 0.917 1.00 32.32 H new ATOM 0 HG3 GLU A 15 -7.548 2.193 0.139 1.00 32.32 H new ATOM 236 N ILE A 16 -6.742 0.189 -2.782 1.00 52.44 N ATOM 237 CA ILE A 16 -7.489 0.417 -4.008 1.00 1.54 C ATOM 238 C ILE A 16 -8.341 -0.814 -4.319 1.00 63.15 C ATOM 239 O ILE A 16 -9.393 -0.704 -4.947 1.00 25.12 O ATOM 240 CB ILE A 16 -6.545 0.816 -5.144 1.00 64.21 C ATOM 241 CG1 ILE A 16 -5.562 -0.313 -5.461 1.00 12.00 C ATOM 242 CG2 ILE A 16 -5.826 2.128 -4.824 1.00 0.45 C ATOM 243 CD1 ILE A 16 -6.187 -1.331 -6.418 1.00 31.21 C ATOM 0 H ILE A 16 -5.728 0.205 -2.891 1.00 52.44 H new ATOM 0 HA ILE A 16 -8.175 1.255 -3.885 1.00 1.54 H new ATOM 0 HB ILE A 16 -7.141 0.986 -6.040 1.00 64.21 H new ATOM 0 HG12 ILE A 16 -4.657 0.102 -5.905 1.00 12.00 H new ATOM 0 HG13 ILE A 16 -5.264 -0.811 -4.538 1.00 12.00 H new ATOM 0 HG21 ILE A 16 -5.161 2.389 -5.648 1.00 0.45 H new ATOM 0 HG22 ILE A 16 -6.561 2.921 -4.686 1.00 0.45 H new ATOM 0 HG23 ILE A 16 -5.243 2.010 -3.911 1.00 0.45 H new ATOM 0 HD11 ILE A 16 -5.468 -2.123 -6.627 1.00 31.21 H new ATOM 0 HD12 ILE A 16 -7.078 -1.761 -5.960 1.00 31.21 H new ATOM 0 HD13 ILE A 16 -6.461 -0.835 -7.349 1.00 31.21 H new ATOM 255 N ALA A 17 -7.854 -1.961 -3.866 1.00 31.24 N ATOM 256 CA ALA A 17 -8.557 -3.212 -4.089 1.00 32.34 C ATOM 257 C ALA A 17 -9.887 -3.187 -3.332 1.00 25.31 C ATOM 258 O ALA A 17 -10.848 -3.840 -3.735 1.00 64.01 O ATOM 259 CB ALA A 17 -7.666 -4.381 -3.662 1.00 52.23 C ATOM 0 H ALA A 17 -6.981 -2.049 -3.346 1.00 31.24 H new ATOM 0 HA ALA A 17 -8.782 -3.342 -5.148 1.00 32.34 H new ATOM 0 HB1 ALA A 17 -8.193 -5.320 -3.829 1.00 52.23 H new ATOM 0 HB2 ALA A 17 -6.747 -4.371 -4.248 1.00 52.23 H new ATOM 0 HB3 ALA A 17 -7.422 -4.285 -2.604 1.00 52.23 H new ATOM 265 N ALA A 18 -9.899 -2.427 -2.247 1.00 21.12 N ATOM 266 CA ALA A 18 -11.095 -2.307 -1.429 1.00 63.32 C ATOM 267 C ALA A 18 -12.026 -1.261 -2.046 1.00 32.44 C ATOM 268 O ALA A 18 -13.226 -1.496 -2.181 1.00 45.33 O ATOM 269 CB ALA A 18 -10.699 -1.962 0.007 1.00 24.52 C ATOM 0 H ALA A 18 -9.099 -1.888 -1.915 1.00 21.12 H new ATOM 0 HA ALA A 18 -11.636 -3.253 -1.398 1.00 63.32 H new ATOM 0 HB1 ALA A 18 -11.596 -1.872 0.620 1.00 24.52 H new ATOM 0 HB2 ALA A 18 -10.063 -2.751 0.408 1.00 24.52 H new ATOM 0 HB3 ALA A 18 -10.156 -1.017 0.018 1.00 24.52 H new ATOM 275 N LEU A 19 -11.438 -0.128 -2.401 1.00 60.22 N ATOM 276 CA LEU A 19 -12.200 0.954 -3.000 1.00 24.11 C ATOM 277 C LEU A 19 -12.954 0.427 -4.222 1.00 62.31 C ATOM 278 O LEU A 19 -14.169 0.591 -4.325 1.00 61.40 O ATOM 279 CB LEU A 19 -11.290 2.145 -3.305 1.00 44.11 C ATOM 280 CG LEU A 19 -11.740 3.057 -4.448 1.00 1.43 C ATOM 281 CD1 LEU A 19 -11.821 4.514 -3.987 1.00 31.12 C ATOM 282 CD2 LEU A 19 -10.834 2.893 -5.670 1.00 12.33 C ATOM 0 H LEU A 19 -10.443 0.064 -2.285 1.00 60.22 H new ATOM 0 HA LEU A 19 -12.948 1.325 -2.300 1.00 24.11 H new ATOM 0 HB2 LEU A 19 -11.197 2.747 -2.401 1.00 44.11 H new ATOM 0 HB3 LEU A 19 -10.295 1.766 -3.539 1.00 44.11 H new ATOM 0 HG LEU A 19 -12.744 2.757 -4.749 1.00 1.43 H new ATOM 0 HD11 LEU A 19 -12.143 5.141 -4.818 1.00 31.12 H new ATOM 0 HD12 LEU A 19 -12.538 4.598 -3.170 1.00 31.12 H new ATOM 0 HD13 LEU A 19 -10.840 4.842 -3.644 1.00 31.12 H new ATOM 0 HD21 LEU A 19 -11.176 3.552 -6.468 1.00 12.33 H new ATOM 0 HD22 LEU A 19 -9.810 3.150 -5.401 1.00 12.33 H new ATOM 0 HD23 LEU A 19 -10.870 1.859 -6.013 1.00 12.33 H new ATOM 294 N GLU A 20 -12.202 -0.196 -5.118 1.00 34.25 N ATOM 295 CA GLU A 20 -12.784 -0.748 -6.330 1.00 35.13 C ATOM 296 C GLU A 20 -13.843 -1.796 -5.979 1.00 32.03 C ATOM 297 O GLU A 20 -14.956 -1.758 -6.502 1.00 52.43 O ATOM 298 CB GLU A 20 -11.704 -1.342 -7.235 1.00 75.31 C ATOM 299 CG GLU A 20 -12.318 -1.928 -8.509 1.00 4.11 C ATOM 300 CD GLU A 20 -11.231 -2.450 -9.451 1.00 32.11 C ATOM 301 OE1 GLU A 20 -10.400 -1.618 -9.875 1.00 71.55 O ATOM 302 OE2 GLU A 20 -11.256 -3.669 -9.725 1.00 24.51 O ATOM 0 H GLU A 20 -11.195 -0.331 -5.029 1.00 34.25 H new ATOM 0 HA GLU A 20 -13.267 0.060 -6.879 1.00 35.13 H new ATOM 0 HB2 GLU A 20 -10.980 -0.571 -7.497 1.00 75.31 H new ATOM 0 HB3 GLU A 20 -11.161 -2.120 -6.698 1.00 75.31 H new ATOM 0 HG2 GLU A 20 -12.999 -2.738 -8.249 1.00 4.11 H new ATOM 0 HG3 GLU A 20 -12.909 -1.165 -9.017 1.00 4.11 H new ATOM 309 N LYS A 21 -13.460 -2.706 -5.097 1.00 21.35 N ATOM 310 CA LYS A 21 -14.363 -3.762 -4.670 1.00 40.33 C ATOM 311 C LYS A 21 -14.623 -4.709 -5.843 1.00 43.41 C ATOM 312 O LYS A 21 -14.207 -5.866 -5.816 1.00 54.55 O ATOM 313 CB LYS A 21 -15.636 -3.166 -4.066 1.00 62.54 C ATOM 314 CG LYS A 21 -15.852 -3.670 -2.637 1.00 24.42 C ATOM 315 CD LYS A 21 -16.516 -2.597 -1.772 1.00 73.33 C ATOM 316 CE LYS A 21 -17.944 -3.002 -1.399 1.00 30.45 C ATOM 317 NZ LYS A 21 -18.758 -1.805 -1.091 1.00 34.51 N ATOM 0 H LYS A 21 -12.536 -2.735 -4.666 1.00 21.35 H new ATOM 0 HA LYS A 21 -13.909 -4.355 -3.876 1.00 40.33 H new ATOM 0 HB2 LYS A 21 -15.568 -2.078 -4.066 1.00 62.54 H new ATOM 0 HB3 LYS A 21 -16.495 -3.431 -4.683 1.00 62.54 H new ATOM 0 HG2 LYS A 21 -16.474 -4.565 -2.653 1.00 24.42 H new ATOM 0 HG3 LYS A 21 -14.895 -3.954 -2.199 1.00 24.42 H new ATOM 0 HD2 LYS A 21 -15.930 -2.440 -0.866 1.00 73.33 H new ATOM 0 HD3 LYS A 21 -16.531 -1.649 -2.310 1.00 73.33 H new ATOM 0 HE2 LYS A 21 -18.398 -3.556 -2.221 1.00 30.45 H new ATOM 0 HE3 LYS A 21 -17.926 -3.669 -0.537 1.00 30.45 H new ATOM 0 HZ1 LYS A 21 -19.724 -2.097 -0.840 1.00 34.51 H new ATOM 0 HZ2 LYS A 21 -18.333 -1.292 -0.292 1.00 34.51 H new ATOM 0 HZ3 LYS A 21 -18.790 -1.183 -1.924 1.00 34.51 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 16.208 7.124 -5.140 1.00 22.44 N ATOM 333 CA LYS B 1 16.250 5.672 -5.110 1.00 44.00 C ATOM 334 C LYS B 1 15.647 5.174 -3.795 1.00 2.33 C ATOM 335 O LYS B 1 14.668 4.430 -3.800 1.00 31.23 O ATOM 336 CB LYS B 1 17.675 5.173 -5.361 1.00 60.55 C ATOM 337 CG LYS B 1 18.150 5.552 -6.765 1.00 72.52 C ATOM 338 CD LYS B 1 19.674 5.473 -6.869 1.00 13.13 C ATOM 339 CE LYS B 1 20.179 6.224 -8.102 1.00 30.32 C ATOM 340 NZ LYS B 1 21.619 5.955 -8.319 1.00 11.21 N ATOM 0 H1 LYS B 1 15.884 7.443 -6.076 1.00 22.44 H new ATOM 0 H2 LYS B 1 15.551 7.467 -4.411 1.00 22.44 H new ATOM 0 H3 LYS B 1 17.159 7.503 -4.955 1.00 22.44 H new ATOM 0 HA LYS B 1 15.644 5.257 -5.915 1.00 44.00 H new ATOM 0 HB2 LYS B 1 18.349 5.599 -4.618 1.00 60.55 H new ATOM 0 HB3 LYS B 1 17.711 4.090 -5.241 1.00 60.55 H new ATOM 0 HG2 LYS B 1 17.697 4.885 -7.498 1.00 72.52 H new ATOM 0 HG3 LYS B 1 17.818 6.562 -7.005 1.00 72.52 H new ATOM 0 HD2 LYS B 1 20.126 5.895 -5.971 1.00 13.13 H new ATOM 0 HD3 LYS B 1 19.985 4.430 -6.922 1.00 13.13 H new ATOM 0 HE2 LYS B 1 19.610 5.918 -8.980 1.00 30.32 H new ATOM 0 HE3 LYS B 1 20.018 7.294 -7.974 1.00 30.32 H new ATOM 0 HZ1 LYS B 1 21.946 6.472 -9.160 1.00 11.21 H new ATOM 0 HZ2 LYS B 1 22.160 6.268 -7.488 1.00 11.21 H new ATOM 0 HZ3 LYS B 1 21.764 4.935 -8.462 1.00 11.21 H new ATOM 354 N ILE B 2 16.257 5.607 -2.701 1.00 73.32 N ATOM 355 CA ILE B 2 15.791 5.215 -1.381 1.00 43.43 C ATOM 356 C ILE B 2 14.713 6.194 -0.914 1.00 3.14 C ATOM 357 O ILE B 2 13.561 5.810 -0.722 1.00 62.24 O ATOM 358 CB ILE B 2 16.970 5.090 -0.413 1.00 42.34 C ATOM 359 CG1 ILE B 2 18.162 4.405 -1.086 1.00 21.23 C ATOM 360 CG2 ILE B 2 16.550 4.375 0.873 1.00 43.41 C ATOM 361 CD1 ILE B 2 19.369 5.344 -1.150 1.00 72.14 C ATOM 0 H ILE B 2 17.069 6.225 -2.701 1.00 73.32 H new ATOM 0 HA ILE B 2 15.331 4.228 -1.417 1.00 43.43 H new ATOM 0 HB ILE B 2 17.291 6.094 -0.134 1.00 42.34 H new ATOM 0 HG12 ILE B 2 18.427 3.503 -0.534 1.00 21.23 H new ATOM 0 HG13 ILE B 2 17.886 4.093 -2.093 1.00 21.23 H new ATOM 0 HG21 ILE B 2 17.406 4.299 1.543 1.00 43.41 H new ATOM 0 HG22 ILE B 2 15.756 4.940 1.361 1.00 43.41 H new ATOM 0 HG23 ILE B 2 16.188 3.375 0.632 1.00 43.41 H new ATOM 0 HD11 ILE B 2 20.202 4.833 -1.633 1.00 72.14 H new ATOM 0 HD12 ILE B 2 19.108 6.234 -1.723 1.00 72.14 H new ATOM 0 HD13 ILE B 2 19.658 5.635 -0.140 1.00 72.14 H new ATOM 373 N ALA B 3 15.126 7.442 -0.743 1.00 34.15 N ATOM 374 CA ALA B 3 14.209 8.479 -0.301 1.00 3.32 C ATOM 375 C ALA B 3 13.013 8.536 -1.254 1.00 21.23 C ATOM 376 O ALA B 3 11.920 8.938 -0.858 1.00 54.41 O ATOM 377 CB ALA B 3 14.952 9.815 -0.217 1.00 55.04 C ATOM 0 H ALA B 3 16.083 7.758 -0.903 1.00 34.15 H new ATOM 0 HA ALA B 3 13.827 8.255 0.695 1.00 3.32 H new ATOM 0 HB1 ALA B 3 14.265 10.593 0.114 1.00 55.04 H new ATOM 0 HB2 ALA B 3 15.774 9.730 0.494 1.00 55.04 H new ATOM 0 HB3 ALA B 3 15.347 10.074 -1.199 1.00 55.04 H new ATOM 383 N ALA B 4 13.261 8.128 -2.489 1.00 51.33 N ATOM 384 CA ALA B 4 12.218 8.127 -3.501 1.00 72.43 C ATOM 385 C ALA B 4 10.993 7.384 -2.963 1.00 62.32 C ATOM 386 O ALA B 4 9.861 7.709 -3.316 1.00 63.03 O ATOM 387 CB ALA B 4 12.758 7.505 -4.790 1.00 33.13 C ATOM 0 H ALA B 4 14.169 7.796 -2.813 1.00 51.33 H new ATOM 0 HA ALA B 4 11.909 9.146 -3.736 1.00 72.43 H new ATOM 0 HB1 ALA B 4 11.976 7.504 -5.549 1.00 33.13 H new ATOM 0 HB2 ALA B 4 13.609 8.086 -5.146 1.00 33.13 H new ATOM 0 HB3 ALA B 4 13.075 6.481 -4.595 1.00 33.13 H new ATOM 393 N LEU B 5 11.262 6.400 -2.118 1.00 34.41 N ATOM 394 CA LEU B 5 10.196 5.607 -1.528 1.00 0.13 C ATOM 395 C LEU B 5 9.213 6.536 -0.812 1.00 33.44 C ATOM 396 O LEU B 5 8.001 6.347 -0.898 1.00 10.43 O ATOM 397 CB LEU B 5 10.775 4.514 -0.629 1.00 31.44 C ATOM 398 CG LEU B 5 11.280 4.971 0.742 1.00 70.54 C ATOM 399 CD1 LEU B 5 10.117 5.166 1.717 1.00 42.31 C ATOM 400 CD2 LEU B 5 12.330 4.001 1.289 1.00 12.34 C ATOM 0 H LEU B 5 12.203 6.133 -1.827 1.00 34.41 H new ATOM 0 HA LEU B 5 9.636 5.085 -2.303 1.00 0.13 H new ATOM 0 HB2 LEU B 5 10.010 3.753 -0.477 1.00 31.44 H new ATOM 0 HB3 LEU B 5 11.600 4.036 -1.157 1.00 31.44 H new ATOM 0 HG LEU B 5 11.766 5.939 0.623 1.00 70.54 H new ATOM 0 HD11 LEU B 5 10.503 5.491 2.683 1.00 42.31 H new ATOM 0 HD12 LEU B 5 9.437 5.922 1.325 1.00 42.31 H new ATOM 0 HD13 LEU B 5 9.582 4.224 1.838 1.00 42.31 H new ATOM 0 HD21 LEU B 5 12.673 4.348 2.264 1.00 12.34 H new ATOM 0 HD22 LEU B 5 11.891 3.009 1.391 1.00 12.34 H new ATOM 0 HD23 LEU B 5 13.175 3.955 0.602 1.00 12.34 H new ATOM 412 N LYS B 6 9.772 7.518 -0.121 1.00 63.12 N ATOM 413 CA LYS B 6 8.961 8.476 0.610 1.00 10.13 C ATOM 414 C LYS B 6 7.938 9.102 -0.340 1.00 43.32 C ATOM 415 O LYS B 6 6.752 9.172 -0.023 1.00 44.15 O ATOM 416 CB LYS B 6 9.849 9.501 1.320 1.00 40.44 C ATOM 417 CG LYS B 6 9.694 9.403 2.838 1.00 32.43 C ATOM 418 CD LYS B 6 10.901 10.014 3.553 1.00 61.55 C ATOM 419 CE LYS B 6 11.918 8.935 3.931 1.00 20.33 C ATOM 420 NZ LYS B 6 13.270 9.523 4.068 1.00 70.21 N ATOM 0 H LYS B 6 10.778 7.671 -0.052 1.00 63.12 H new ATOM 0 HA LYS B 6 8.400 7.975 1.399 1.00 10.13 H new ATOM 0 HB2 LYS B 6 10.891 9.336 1.046 1.00 40.44 H new ATOM 0 HB3 LYS B 6 9.587 10.506 0.988 1.00 40.44 H new ATOM 0 HG2 LYS B 6 8.784 9.917 3.148 1.00 32.43 H new ATOM 0 HG3 LYS B 6 9.585 8.358 3.129 1.00 32.43 H new ATOM 0 HD2 LYS B 6 11.374 10.755 2.908 1.00 61.55 H new ATOM 0 HD3 LYS B 6 10.570 10.537 4.450 1.00 61.55 H new ATOM 0 HE2 LYS B 6 11.624 8.462 4.868 1.00 20.33 H new ATOM 0 HE3 LYS B 6 11.930 8.155 3.170 1.00 20.33 H new ATOM 0 HZ1 LYS B 6 13.948 8.778 4.325 1.00 70.21 H new ATOM 0 HZ2 LYS B 6 13.554 9.954 3.165 1.00 70.21 H new ATOM 0 HZ3 LYS B 6 13.258 10.251 4.810 1.00 70.21 H new ATOM 434 N GLU B 7 8.436 9.542 -1.487 1.00 64.10 N ATOM 435 CA GLU B 7 7.580 10.159 -2.486 1.00 3.30 C ATOM 436 C GLU B 7 6.521 9.166 -2.966 1.00 72.55 C ATOM 437 O GLU B 7 5.341 9.504 -3.052 1.00 22.01 O ATOM 438 CB GLU B 7 8.405 10.691 -3.661 1.00 63.41 C ATOM 439 CG GLU B 7 8.363 12.219 -3.713 1.00 15.14 C ATOM 440 CD GLU B 7 9.430 12.765 -4.665 1.00 54.22 C ATOM 441 OE1 GLU B 7 9.102 12.907 -5.863 1.00 22.25 O ATOM 442 OE2 GLU B 7 10.548 13.026 -4.173 1.00 11.14 O ATOM 0 H GLU B 7 9.421 9.483 -1.746 1.00 64.10 H new ATOM 0 HA GLU B 7 7.072 11.007 -2.026 1.00 3.30 H new ATOM 0 HB2 GLU B 7 9.438 10.355 -3.567 1.00 63.41 H new ATOM 0 HB3 GLU B 7 8.021 10.281 -4.595 1.00 63.41 H new ATOM 0 HG2 GLU B 7 7.377 12.548 -4.039 1.00 15.14 H new ATOM 0 HG3 GLU B 7 8.520 12.625 -2.714 1.00 15.14 H new ATOM 449 N LYS B 8 6.979 7.958 -3.264 1.00 15.15 N ATOM 450 CA LYS B 8 6.085 6.913 -3.733 1.00 2.05 C ATOM 451 C LYS B 8 4.951 6.728 -2.722 1.00 71.32 C ATOM 452 O LYS B 8 3.788 6.606 -3.104 1.00 31.12 O ATOM 453 CB LYS B 8 6.867 5.631 -4.023 1.00 74.34 C ATOM 454 CG LYS B 8 6.545 5.098 -5.421 1.00 65.32 C ATOM 455 CD LYS B 8 7.376 5.818 -6.486 1.00 21.22 C ATOM 456 CE LYS B 8 6.484 6.658 -7.401 1.00 40.13 C ATOM 457 NZ LYS B 8 5.573 5.787 -8.177 1.00 34.12 N ATOM 0 H LYS B 8 7.958 7.680 -3.190 1.00 15.15 H new ATOM 0 HA LYS B 8 5.625 7.199 -4.679 1.00 2.05 H new ATOM 0 HB2 LYS B 8 7.936 5.826 -3.942 1.00 74.34 H new ATOM 0 HB3 LYS B 8 6.623 4.875 -3.276 1.00 74.34 H new ATOM 0 HG2 LYS B 8 6.745 4.027 -5.461 1.00 65.32 H new ATOM 0 HG3 LYS B 8 5.484 5.232 -5.630 1.00 65.32 H new ATOM 0 HD2 LYS B 8 8.115 6.459 -6.004 1.00 21.22 H new ATOM 0 HD3 LYS B 8 7.926 5.087 -7.079 1.00 21.22 H new ATOM 0 HE2 LYS B 8 5.904 7.363 -6.806 1.00 40.13 H new ATOM 0 HE3 LYS B 8 7.101 7.246 -8.080 1.00 40.13 H new ATOM 0 HZ1 LYS B 8 5.293 6.271 -9.054 1.00 34.12 H new ATOM 0 HZ2 LYS B 8 6.059 4.898 -8.412 1.00 34.12 H new ATOM 0 HZ3 LYS B 8 4.726 5.579 -7.611 1.00 34.12 H new ATOM 471 N ILE B 9 5.330 6.712 -1.452 1.00 53.42 N ATOM 472 CA ILE B 9 4.359 6.543 -0.384 1.00 71.12 C ATOM 473 C ILE B 9 3.527 7.819 -0.251 1.00 52.42 C ATOM 474 O ILE B 9 2.347 7.762 0.094 1.00 4.03 O ATOM 475 CB ILE B 9 5.056 6.126 0.912 1.00 60.54 C ATOM 476 CG1 ILE B 9 5.829 4.818 0.723 1.00 34.32 C ATOM 477 CG2 ILE B 9 4.059 6.040 2.068 1.00 33.14 C ATOM 478 CD1 ILE B 9 6.806 4.586 1.878 1.00 2.33 C ATOM 0 H ILE B 9 6.295 6.813 -1.139 1.00 53.42 H new ATOM 0 HA ILE B 9 3.668 5.734 -0.622 1.00 71.12 H new ATOM 0 HB ILE B 9 5.783 6.895 1.171 1.00 60.54 H new ATOM 0 HG12 ILE B 9 5.130 3.984 0.660 1.00 34.32 H new ATOM 0 HG13 ILE B 9 6.375 4.847 -0.220 1.00 34.32 H new ATOM 0 HG21 ILE B 9 4.581 5.742 2.977 1.00 33.14 H new ATOM 0 HG22 ILE B 9 3.593 7.014 2.220 1.00 33.14 H new ATOM 0 HG23 ILE B 9 3.291 5.303 1.832 1.00 33.14 H new ATOM 0 HD11 ILE B 9 7.342 3.650 1.719 1.00 2.33 H new ATOM 0 HD12 ILE B 9 7.519 5.409 1.923 1.00 2.33 H new ATOM 0 HD13 ILE B 9 6.254 4.533 2.816 1.00 2.33 H new ATOM 490 N ALA B 10 4.172 8.941 -0.532 1.00 23.22 N ATOM 491 CA ALA B 10 3.507 10.229 -0.448 1.00 13.43 C ATOM 492 C ALA B 10 2.382 10.286 -1.484 1.00 2.30 C ATOM 493 O ALA B 10 1.331 10.875 -1.235 1.00 4.53 O ATOM 494 CB ALA B 10 4.532 11.348 -0.639 1.00 4.13 C ATOM 0 H ALA B 10 5.150 8.984 -0.819 1.00 23.22 H new ATOM 0 HA ALA B 10 3.057 10.364 0.536 1.00 13.43 H new ATOM 0 HB1 ALA B 10 4.032 12.314 -0.576 1.00 4.13 H new ATOM 0 HB2 ALA B 10 5.292 11.281 0.139 1.00 4.13 H new ATOM 0 HB3 ALA B 10 5.003 11.247 -1.617 1.00 4.13 H new ATOM 500 N ALA B 11 2.641 9.665 -2.626 1.00 45.30 N ATOM 501 CA ALA B 11 1.665 9.638 -3.702 1.00 30.15 C ATOM 502 C ALA B 11 0.493 8.741 -3.297 1.00 51.34 C ATOM 503 O ALA B 11 -0.666 9.099 -3.499 1.00 41.25 O ATOM 504 CB ALA B 11 2.339 9.170 -4.993 1.00 61.31 C ATOM 0 H ALA B 11 3.513 9.177 -2.829 1.00 45.30 H new ATOM 0 HA ALA B 11 1.269 10.637 -3.886 1.00 30.15 H new ATOM 0 HB1 ALA B 11 1.606 9.150 -5.800 1.00 61.31 H new ATOM 0 HB2 ALA B 11 3.145 9.856 -5.252 1.00 61.31 H new ATOM 0 HB3 ALA B 11 2.747 8.170 -4.849 1.00 61.31 H new ATOM 510 N LEU B 12 0.836 7.592 -2.734 1.00 65.34 N ATOM 511 CA LEU B 12 -0.173 6.640 -2.300 1.00 1.23 C ATOM 512 C LEU B 12 -0.979 7.248 -1.151 1.00 31.11 C ATOM 513 O LEU B 12 -2.176 6.993 -1.025 1.00 20.51 O ATOM 514 CB LEU B 12 0.472 5.296 -1.956 1.00 14.04 C ATOM 515 CG LEU B 12 0.572 4.962 -0.466 1.00 34.41 C ATOM 516 CD1 LEU B 12 -0.813 4.703 0.132 1.00 33.05 C ATOM 517 CD2 LEU B 12 1.525 3.790 -0.229 1.00 62.54 C ATOM 0 H LEU B 12 1.799 7.298 -2.568 1.00 65.34 H new ATOM 0 HA LEU B 12 -0.875 6.433 -3.108 1.00 1.23 H new ATOM 0 HB2 LEU B 12 -0.096 4.506 -2.448 1.00 14.04 H new ATOM 0 HB3 LEU B 12 1.476 5.278 -2.380 1.00 14.04 H new ATOM 0 HG LEU B 12 0.990 5.826 0.050 1.00 34.41 H new ATOM 0 HD11 LEU B 12 -0.714 4.468 1.192 1.00 33.05 H new ATOM 0 HD12 LEU B 12 -1.432 5.592 0.014 1.00 33.05 H new ATOM 0 HD13 LEU B 12 -1.281 3.864 -0.383 1.00 33.05 H new ATOM 0 HD21 LEU B 12 1.577 3.574 0.838 1.00 62.54 H new ATOM 0 HD22 LEU B 12 1.160 2.911 -0.760 1.00 62.54 H new ATOM 0 HD23 LEU B 12 2.518 4.049 -0.596 1.00 62.54 H new ATOM 529 N LYS B 13 -0.291 8.041 -0.342 1.00 35.32 N ATOM 530 CA LYS B 13 -0.929 8.687 0.794 1.00 62.35 C ATOM 531 C LYS B 13 -2.059 9.589 0.293 1.00 41.45 C ATOM 532 O LYS B 13 -3.056 9.783 0.986 1.00 53.13 O ATOM 533 CB LYS B 13 0.110 9.418 1.647 1.00 75.23 C ATOM 534 CG LYS B 13 -0.307 9.438 3.119 1.00 22.24 C ATOM 535 CD LYS B 13 0.562 10.409 3.921 1.00 13.13 C ATOM 536 CE LYS B 13 0.574 10.037 5.405 1.00 52.35 C ATOM 537 NZ LYS B 13 0.630 11.255 6.245 1.00 52.35 N ATOM 0 H LYS B 13 0.701 8.251 -0.450 1.00 35.32 H new ATOM 0 HA LYS B 13 -1.381 7.944 1.451 1.00 62.35 H new ATOM 0 HB2 LYS B 13 1.079 8.928 1.546 1.00 75.23 H new ATOM 0 HB3 LYS B 13 0.230 10.439 1.285 1.00 75.23 H new ATOM 0 HG2 LYS B 13 -1.354 9.729 3.200 1.00 22.24 H new ATOM 0 HG3 LYS B 13 -0.221 8.436 3.539 1.00 22.24 H new ATOM 0 HD2 LYS B 13 1.580 10.398 3.532 1.00 13.13 H new ATOM 0 HD3 LYS B 13 0.185 11.425 3.800 1.00 13.13 H new ATOM 0 HE2 LYS B 13 -0.319 9.461 5.649 1.00 52.35 H new ATOM 0 HE3 LYS B 13 1.433 9.401 5.619 1.00 52.35 H new ATOM 0 HZ1 LYS B 13 0.637 10.984 7.249 1.00 52.35 H new ATOM 0 HZ2 LYS B 13 1.494 11.790 6.024 1.00 52.35 H new ATOM 0 HZ3 LYS B 13 -0.202 11.848 6.053 1.00 52.35 H new ATOM 551 N GLU B 14 -1.865 10.115 -0.907 1.00 52.54 N ATOM 552 CA GLU B 14 -2.855 10.992 -1.509 1.00 62.34 C ATOM 553 C GLU B 14 -3.974 10.168 -2.151 1.00 63.32 C ATOM 554 O GLU B 14 -5.152 10.472 -1.977 1.00 2.33 O ATOM 555 CB GLU B 14 -2.208 11.929 -2.531 1.00 14.11 C ATOM 556 CG GLU B 14 -3.197 13.004 -2.991 1.00 64.33 C ATOM 557 CD GLU B 14 -3.722 12.700 -4.395 1.00 74.02 C ATOM 558 OE1 GLU B 14 -2.928 12.861 -5.346 1.00 65.23 O ATOM 559 OE2 GLU B 14 -4.908 12.312 -4.485 1.00 42.21 O ATOM 0 H GLU B 14 -1.037 9.951 -1.479 1.00 52.54 H new ATOM 0 HA GLU B 14 -3.290 11.610 -0.724 1.00 62.34 H new ATOM 0 HB2 GLU B 14 -1.330 12.402 -2.092 1.00 14.11 H new ATOM 0 HB3 GLU B 14 -1.864 11.354 -3.391 1.00 14.11 H new ATOM 0 HG2 GLU B 14 -4.031 13.060 -2.291 1.00 64.33 H new ATOM 0 HG3 GLU B 14 -2.709 13.979 -2.984 1.00 64.33 H new ATOM 566 N LYS B 15 -3.563 9.140 -2.881 1.00 34.44 N ATOM 567 CA LYS B 15 -4.517 8.270 -3.549 1.00 45.11 C ATOM 568 C LYS B 15 -5.499 7.711 -2.520 1.00 71.41 C ATOM 569 O LYS B 15 -6.712 7.799 -2.703 1.00 73.41 O ATOM 570 CB LYS B 15 -3.786 7.192 -4.351 1.00 63.42 C ATOM 571 CG LYS B 15 -4.478 6.941 -5.692 1.00 3.44 C ATOM 572 CD LYS B 15 -4.275 5.497 -6.153 1.00 5.21 C ATOM 573 CE LYS B 15 -3.403 5.440 -7.410 1.00 31.20 C ATOM 574 NZ LYS B 15 -2.382 4.375 -7.285 1.00 34.11 N ATOM 0 H LYS B 15 -2.584 8.891 -3.024 1.00 34.44 H new ATOM 0 HA LYS B 15 -5.103 8.833 -4.275 1.00 45.11 H new ATOM 0 HB2 LYS B 15 -2.754 7.498 -4.522 1.00 63.42 H new ATOM 0 HB3 LYS B 15 -3.753 6.266 -3.776 1.00 63.42 H new ATOM 0 HG2 LYS B 15 -5.544 7.150 -5.600 1.00 3.44 H new ATOM 0 HG3 LYS B 15 -4.082 7.625 -6.443 1.00 3.44 H new ATOM 0 HD2 LYS B 15 -3.808 4.919 -5.356 1.00 5.21 H new ATOM 0 HD3 LYS B 15 -5.242 5.037 -6.356 1.00 5.21 H new ATOM 0 HE2 LYS B 15 -4.027 5.253 -8.284 1.00 31.20 H new ATOM 0 HE3 LYS B 15 -2.916 6.403 -7.566 1.00 31.20 H new ATOM 0 HZ1 LYS B 15 -2.106 4.045 -8.232 1.00 34.11 H new ATOM 0 HZ2 LYS B 15 -1.547 4.751 -6.793 1.00 34.11 H new ATOM 0 HZ3 LYS B 15 -2.775 3.579 -6.742 1.00 34.11 H new ATOM 588 N ILE B 16 -4.940 7.147 -1.459 1.00 25.32 N ATOM 589 CA ILE B 16 -5.752 6.573 -0.400 1.00 23.14 C ATOM 590 C ILE B 16 -6.600 7.674 0.240 1.00 70.12 C ATOM 591 O ILE B 16 -7.710 7.417 0.703 1.00 61.40 O ATOM 592 CB ILE B 16 -4.873 5.815 0.598 1.00 55.14 C ATOM 593 CG1 ILE B 16 -4.000 6.780 1.403 1.00 55.24 C ATOM 594 CG2 ILE B 16 -4.042 4.742 -0.108 1.00 43.00 C ATOM 595 CD1 ILE B 16 -4.481 6.875 2.852 1.00 74.22 C ATOM 0 H ILE B 16 -3.933 7.075 -1.310 1.00 25.32 H new ATOM 0 HA ILE B 16 -6.442 5.834 -0.807 1.00 23.14 H new ATOM 0 HB ILE B 16 -5.524 5.303 1.307 1.00 55.14 H new ATOM 0 HG12 ILE B 16 -2.964 6.443 1.381 1.00 55.24 H new ATOM 0 HG13 ILE B 16 -4.024 7.768 0.943 1.00 55.24 H new ATOM 0 HG21 ILE B 16 -3.427 4.218 0.624 1.00 43.00 H new ATOM 0 HG22 ILE B 16 -4.707 4.031 -0.598 1.00 43.00 H new ATOM 0 HG23 ILE B 16 -3.400 5.211 -0.853 1.00 43.00 H new ATOM 0 HD11 ILE B 16 -3.844 7.567 3.402 1.00 74.22 H new ATOM 0 HD12 ILE B 16 -5.509 7.235 2.871 1.00 74.22 H new ATOM 0 HD13 ILE B 16 -4.433 5.890 3.317 1.00 74.22 H new ATOM 607 N ALA B 17 -6.045 8.877 0.246 1.00 45.33 N ATOM 608 CA ALA B 17 -6.736 10.017 0.821 1.00 13.34 C ATOM 609 C ALA B 17 -8.145 10.106 0.230 1.00 74.02 C ATOM 610 O ALA B 17 -9.107 10.380 0.946 1.00 72.12 O ATOM 611 CB ALA B 17 -5.920 11.288 0.574 1.00 52.45 C ATOM 0 H ALA B 17 -5.124 9.086 -0.139 1.00 45.33 H new ATOM 0 HA ALA B 17 -6.837 9.899 1.900 1.00 13.34 H new ATOM 0 HB1 ALA B 17 -6.439 12.143 1.006 1.00 52.45 H new ATOM 0 HB2 ALA B 17 -4.939 11.187 1.038 1.00 52.45 H new ATOM 0 HB3 ALA B 17 -5.800 11.440 -0.499 1.00 52.45 H new ATOM 617 N ALA B 18 -8.222 9.869 -1.072 1.00 1.05 N ATOM 618 CA ALA B 18 -9.497 9.919 -1.767 1.00 43.55 C ATOM 619 C ALA B 18 -10.449 8.892 -1.151 1.00 10.11 C ATOM 620 O ALA B 18 -11.511 9.251 -0.645 1.00 44.40 O ATOM 621 CB ALA B 18 -9.272 9.682 -3.262 1.00 61.23 C ATOM 0 H ALA B 18 -7.422 9.642 -1.663 1.00 1.05 H new ATOM 0 HA ALA B 18 -9.956 10.901 -1.657 1.00 43.55 H new ATOM 0 HB1 ALA B 18 -10.228 9.719 -3.784 1.00 61.23 H new ATOM 0 HB2 ALA B 18 -8.612 10.454 -3.658 1.00 61.23 H new ATOM 0 HB3 ALA B 18 -8.815 8.703 -3.411 1.00 61.23 H new ATOM 627 N LEU B 19 -10.034 7.635 -1.215 1.00 11.55 N ATOM 628 CA LEU B 19 -10.838 6.554 -0.669 1.00 72.22 C ATOM 629 C LEU B 19 -11.196 6.873 0.784 1.00 4.44 C ATOM 630 O LEU B 19 -12.255 6.479 1.267 1.00 52.13 O ATOM 631 CB LEU B 19 -10.122 5.214 -0.846 1.00 71.41 C ATOM 632 CG LEU B 19 -10.631 4.062 0.023 1.00 22.54 C ATOM 633 CD1 LEU B 19 -10.155 4.215 1.469 1.00 4.12 C ATOM 634 CD2 LEU B 19 -12.153 3.936 -0.069 1.00 34.31 C ATOM 0 H LEU B 19 -9.153 7.341 -1.636 1.00 11.55 H new ATOM 0 HA LEU B 19 -11.777 6.463 -1.216 1.00 72.22 H new ATOM 0 HB2 LEU B 19 -10.202 4.917 -1.892 1.00 71.41 H new ATOM 0 HB3 LEU B 19 -9.062 5.360 -0.637 1.00 71.41 H new ATOM 0 HG LEU B 19 -10.208 3.133 -0.359 1.00 22.54 H new ATOM 0 HD11 LEU B 19 -10.530 3.384 2.066 1.00 4.12 H new ATOM 0 HD12 LEU B 19 -9.065 4.217 1.495 1.00 4.12 H new ATOM 0 HD13 LEU B 19 -10.530 5.153 1.878 1.00 4.12 H new ATOM 0 HD21 LEU B 19 -12.488 3.110 0.558 1.00 34.31 H new ATOM 0 HD22 LEU B 19 -12.616 4.862 0.272 1.00 34.31 H new ATOM 0 HD23 LEU B 19 -12.441 3.746 -1.103 1.00 34.31 H new ATOM 646 N LYS B 20 -10.291 7.585 1.440 1.00 4.31 N ATOM 647 CA LYS B 20 -10.497 7.961 2.828 1.00 12.41 C ATOM 648 C LYS B 20 -11.716 8.881 2.926 1.00 13.35 C ATOM 649 O LYS B 20 -12.583 8.681 3.776 1.00 42.34 O ATOM 650 CB LYS B 20 -9.221 8.567 3.415 1.00 1.24 C ATOM 651 CG LYS B 20 -9.006 8.103 4.856 1.00 70.44 C ATOM 652 CD LYS B 20 -8.480 9.245 5.728 1.00 43.13 C ATOM 653 CE LYS B 20 -9.485 9.608 6.823 1.00 71.33 C ATOM 654 NZ LYS B 20 -8.964 10.710 7.661 1.00 51.45 N ATOM 0 H LYS B 20 -9.413 7.911 1.036 1.00 4.31 H new ATOM 0 HA LYS B 20 -10.711 7.080 3.433 1.00 12.41 H new ATOM 0 HB2 LYS B 20 -8.364 8.280 2.805 1.00 1.24 H new ATOM 0 HB3 LYS B 20 -9.284 9.655 3.385 1.00 1.24 H new ATOM 0 HG2 LYS B 20 -9.945 7.731 5.266 1.00 70.44 H new ATOM 0 HG3 LYS B 20 -8.300 7.273 4.873 1.00 70.44 H new ATOM 0 HD2 LYS B 20 -7.532 8.954 6.181 1.00 43.13 H new ATOM 0 HD3 LYS B 20 -8.282 10.119 5.108 1.00 43.13 H new ATOM 0 HE2 LYS B 20 -10.432 9.903 6.372 1.00 71.33 H new ATOM 0 HE3 LYS B 20 -9.686 8.735 7.444 1.00 71.33 H new ATOM 0 HZ1 LYS B 20 -9.659 10.943 8.399 1.00 51.45 H new ATOM 0 HZ2 LYS B 20 -8.072 10.415 8.106 1.00 51.45 H new ATOM 0 HZ3 LYS B 20 -8.795 11.547 7.068 1.00 51.45 H new ATOM 668 N GLU B 21 -11.744 9.870 2.045 1.00 10.31 N ATOM 669 CA GLU B 21 -12.842 10.821 2.021 1.00 0.51 C ATOM 670 C GLU B 21 -13.258 11.187 3.447 1.00 71.00 C ATOM 671 O GLU B 21 -14.001 12.145 3.655 1.00 62.12 O ATOM 672 CB GLU B 21 -14.029 10.270 1.227 1.00 4.05 C ATOM 673 CG GLU B 21 -14.217 11.040 -0.081 1.00 13.25 C ATOM 674 CD GLU B 21 -15.492 10.593 -0.800 1.00 13.13 C ATOM 675 OE1 GLU B 21 -16.580 10.858 -0.244 1.00 4.21 O ATOM 676 OE2 GLU B 21 -15.350 9.997 -1.890 1.00 74.40 O ATOM 0 H GLU B 21 -11.023 10.033 1.342 1.00 10.31 H new ATOM 0 HA GLU B 21 -12.501 11.727 1.519 1.00 0.51 H new ATOM 0 HB2 GLU B 21 -13.868 9.214 1.012 1.00 4.05 H new ATOM 0 HB3 GLU B 21 -14.936 10.339 1.827 1.00 4.05 H new ATOM 0 HG2 GLU B 21 -14.267 12.109 0.126 1.00 13.25 H new ATOM 0 HG3 GLU B 21 -13.355 10.881 -0.729 1.00 13.25 H new TER 683 GLU B 21