USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=2 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+ -160:sc= -0.32 (180deg=-1.13) 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+ 147:sc= 0.0374 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.893 -3.317 3.647 1.00 11.00 N ATOM 2 CA GLU A 1 14.697 -1.987 4.196 1.00 43.05 C ATOM 3 C GLU A 1 14.339 -1.000 3.082 1.00 53.13 C ATOM 4 O GLU A 1 13.818 0.082 3.350 1.00 62.10 O ATOM 5 CB GLU A 1 15.936 -1.522 4.963 1.00 63.34 C ATOM 6 CG GLU A 1 16.199 -2.417 6.175 1.00 12.50 C ATOM 7 CD GLU A 1 17.600 -2.176 6.742 1.00 35.40 C ATOM 8 OE1 GLU A 1 17.886 -1.003 7.066 1.00 23.11 O ATOM 9 OE2 GLU A 1 18.352 -3.169 6.838 1.00 54.53 O ATOM 0 H1 GLU A 1 14.798 -4.023 4.405 1.00 11.00 H new ATOM 0 H2 GLU A 1 14.179 -3.498 2.913 1.00 11.00 H new ATOM 0 H3 GLU A 1 15.843 -3.384 3.229 1.00 11.00 H new ATOM 0 HA GLU A 1 13.867 -2.025 4.901 1.00 43.05 H new ATOM 0 HB2 GLU A 1 16.803 -1.535 4.302 1.00 63.34 H new ATOM 0 HB3 GLU A 1 15.800 -0.491 5.290 1.00 63.34 H new ATOM 0 HG2 GLU A 1 15.453 -2.221 6.945 1.00 12.50 H new ATOM 0 HG3 GLU A 1 16.094 -3.463 5.888 1.00 12.50 H new ATOM 16 N ILE A 2 14.633 -1.408 1.857 1.00 33.30 N ATOM 17 CA ILE A 2 14.349 -0.574 0.702 1.00 75.11 C ATOM 18 C ILE A 2 13.094 -1.094 -0.002 1.00 34.11 C ATOM 19 O ILE A 2 12.226 -0.314 -0.391 1.00 25.15 O ATOM 20 CB ILE A 2 15.573 -0.486 -0.211 1.00 2.15 C ATOM 21 CG1 ILE A 2 16.743 0.190 0.506 1.00 64.01 C ATOM 22 CG2 ILE A 2 15.228 0.210 -1.528 1.00 75.14 C ATOM 23 CD1 ILE A 2 18.083 -0.302 -0.046 1.00 4.44 C ATOM 0 H ILE A 2 15.065 -2.306 1.639 1.00 33.30 H new ATOM 0 HA ILE A 2 14.139 0.449 1.015 1.00 75.11 H new ATOM 0 HB ILE A 2 15.888 -1.500 -0.458 1.00 2.15 H new ATOM 0 HG12 ILE A 2 16.671 1.271 0.387 1.00 64.01 H new ATOM 0 HG13 ILE A 2 16.688 -0.017 1.575 1.00 64.01 H new ATOM 0 HG21 ILE A 2 16.117 0.259 -2.157 1.00 75.14 H new ATOM 0 HG22 ILE A 2 14.449 -0.352 -2.043 1.00 75.14 H new ATOM 0 HG23 ILE A 2 14.872 1.220 -1.324 1.00 75.14 H new ATOM 0 HD11 ILE A 2 18.898 0.194 0.481 1.00 4.44 H new ATOM 0 HD12 ILE A 2 18.162 -1.380 0.097 1.00 4.44 H new ATOM 0 HD13 ILE A 2 18.145 -0.071 -1.110 1.00 4.44 H new ATOM 35 N ALA A 3 13.036 -2.411 -0.144 1.00 44.04 N ATOM 36 CA ALA A 3 11.902 -3.045 -0.793 1.00 53.01 C ATOM 37 C ALA A 3 10.682 -2.964 0.126 1.00 65.11 C ATOM 38 O ALA A 3 9.546 -2.953 -0.344 1.00 70.15 O ATOM 39 CB ALA A 3 12.262 -4.486 -1.157 1.00 1.34 C ATOM 0 H ALA A 3 13.757 -3.056 0.180 1.00 44.04 H new ATOM 0 HA ALA A 3 11.652 -2.527 -1.719 1.00 53.01 H new ATOM 0 HB1 ALA A 3 11.411 -4.962 -1.644 1.00 1.34 H new ATOM 0 HB2 ALA A 3 13.116 -4.488 -1.835 1.00 1.34 H new ATOM 0 HB3 ALA A 3 12.517 -5.037 -0.252 1.00 1.34 H new ATOM 45 N ALA A 4 10.959 -2.907 1.421 1.00 2.03 N ATOM 46 CA ALA A 4 9.898 -2.827 2.411 1.00 31.11 C ATOM 47 C ALA A 4 9.101 -1.538 2.194 1.00 2.31 C ATOM 48 O ALA A 4 7.893 -1.505 2.424 1.00 23.32 O ATOM 49 CB ALA A 4 10.501 -2.911 3.814 1.00 20.31 C ATOM 0 H ALA A 4 11.903 -2.915 1.807 1.00 2.03 H new ATOM 0 HA ALA A 4 9.208 -3.664 2.303 1.00 31.11 H new ATOM 0 HB1 ALA A 4 9.705 -2.851 4.556 1.00 20.31 H new ATOM 0 HB2 ALA A 4 11.031 -3.857 3.926 1.00 20.31 H new ATOM 0 HB3 ALA A 4 11.197 -2.085 3.961 1.00 20.31 H new ATOM 55 N LEU A 5 9.811 -0.509 1.756 1.00 31.25 N ATOM 56 CA LEU A 5 9.185 0.779 1.506 1.00 3.15 C ATOM 57 C LEU A 5 8.210 0.649 0.335 1.00 14.04 C ATOM 58 O LEU A 5 7.157 1.286 0.324 1.00 3.33 O ATOM 59 CB LEU A 5 10.248 1.860 1.304 1.00 23.13 C ATOM 60 CG LEU A 5 11.206 2.087 2.475 1.00 31.14 C ATOM 61 CD1 LEU A 5 12.445 2.865 2.027 1.00 61.32 C ATOM 62 CD2 LEU A 5 10.492 2.770 3.643 1.00 13.04 C ATOM 0 H LEU A 5 10.813 -0.540 1.568 1.00 31.25 H new ATOM 0 HA LEU A 5 8.603 1.094 2.372 1.00 3.15 H new ATOM 0 HB2 LEU A 5 10.837 1.602 0.424 1.00 23.13 H new ATOM 0 HB3 LEU A 5 9.743 2.801 1.086 1.00 23.13 H new ATOM 0 HG LEU A 5 11.547 1.115 2.830 1.00 31.14 H new ATOM 0 HD11 LEU A 5 13.109 3.013 2.878 1.00 61.32 H new ATOM 0 HD12 LEU A 5 12.967 2.303 1.253 1.00 61.32 H new ATOM 0 HD13 LEU A 5 12.142 3.834 1.630 1.00 61.32 H new ATOM 0 HD21 LEU A 5 11.195 2.920 4.462 1.00 13.04 H new ATOM 0 HD22 LEU A 5 10.103 3.735 3.318 1.00 13.04 H new ATOM 0 HD23 LEU A 5 9.668 2.143 3.983 1.00 13.04 H new ATOM 74 N GLU A 6 8.593 -0.182 -0.624 1.00 51.41 N ATOM 75 CA GLU A 6 7.765 -0.404 -1.797 1.00 64.44 C ATOM 76 C GLU A 6 6.596 -1.330 -1.454 1.00 22.43 C ATOM 77 O GLU A 6 5.519 -1.216 -2.037 1.00 55.02 O ATOM 78 CB GLU A 6 8.593 -0.971 -2.953 1.00 64.32 C ATOM 79 CG GLU A 6 8.024 -0.527 -4.303 1.00 21.11 C ATOM 80 CD GLU A 6 7.411 -1.710 -5.055 1.00 1.54 C ATOM 81 OE1 GLU A 6 6.726 -2.514 -4.386 1.00 0.45 O ATOM 82 OE2 GLU A 6 7.642 -1.784 -6.281 1.00 43.03 O ATOM 0 H GLU A 6 9.466 -0.710 -0.612 1.00 51.41 H new ATOM 0 HA GLU A 6 7.360 0.555 -2.119 1.00 64.44 H new ATOM 0 HB2 GLU A 6 9.627 -0.638 -2.863 1.00 64.32 H new ATOM 0 HB3 GLU A 6 8.603 -2.060 -2.899 1.00 64.32 H new ATOM 0 HG2 GLU A 6 7.267 0.242 -4.148 1.00 21.11 H new ATOM 0 HG3 GLU A 6 8.814 -0.079 -4.905 1.00 21.11 H new ATOM 89 N LYS A 7 6.849 -2.225 -0.511 1.00 61.22 N ATOM 90 CA LYS A 7 5.831 -3.170 -0.084 1.00 44.44 C ATOM 91 C LYS A 7 4.793 -2.442 0.774 1.00 23.25 C ATOM 92 O LYS A 7 3.617 -2.800 0.769 1.00 33.41 O ATOM 93 CB LYS A 7 6.474 -4.370 0.614 1.00 53.10 C ATOM 94 CG LYS A 7 5.840 -5.681 0.144 1.00 23.53 C ATOM 95 CD LYS A 7 6.585 -6.888 0.720 1.00 43.04 C ATOM 96 CE LYS A 7 5.613 -7.868 1.379 1.00 62.23 C ATOM 97 NZ LYS A 7 6.318 -9.105 1.780 1.00 55.44 N ATOM 0 H LYS A 7 7.744 -2.316 -0.030 1.00 61.22 H new ATOM 0 HA LYS A 7 5.303 -3.577 -0.946 1.00 44.44 H new ATOM 0 HB2 LYS A 7 7.544 -4.385 0.408 1.00 53.10 H new ATOM 0 HB3 LYS A 7 6.359 -4.272 1.693 1.00 53.10 H new ATOM 0 HG2 LYS A 7 4.795 -5.714 0.451 1.00 23.53 H new ATOM 0 HG3 LYS A 7 5.854 -5.726 -0.945 1.00 23.53 H new ATOM 0 HD2 LYS A 7 7.134 -7.394 -0.074 1.00 43.04 H new ATOM 0 HD3 LYS A 7 7.320 -6.551 1.452 1.00 43.04 H new ATOM 0 HE2 LYS A 7 5.155 -7.404 2.253 1.00 62.23 H new ATOM 0 HE3 LYS A 7 4.806 -8.110 0.687 1.00 62.23 H new ATOM 0 HZ1 LYS A 7 5.644 -9.760 2.226 1.00 55.44 H new ATOM 0 HZ2 LYS A 7 6.734 -9.555 0.940 1.00 55.44 H new ATOM 0 HZ3 LYS A 7 7.072 -8.871 2.457 1.00 55.44 H new ATOM 111 N GLU A 8 5.268 -1.434 1.490 1.00 43.30 N ATOM 112 CA GLU A 8 4.396 -0.653 2.351 1.00 43.30 C ATOM 113 C GLU A 8 3.352 0.091 1.517 1.00 23.21 C ATOM 114 O GLU A 8 2.153 -0.041 1.755 1.00 30.41 O ATOM 115 CB GLU A 8 5.205 0.321 3.212 1.00 54.04 C ATOM 116 CG GLU A 8 4.602 0.445 4.613 1.00 71.02 C ATOM 117 CD GLU A 8 5.530 -0.163 5.666 1.00 23.44 C ATOM 118 OE1 GLU A 8 6.717 0.227 5.669 1.00 25.34 O ATOM 119 OE2 GLU A 8 5.031 -1.004 6.444 1.00 0.33 O ATOM 0 H GLU A 8 6.245 -1.140 1.492 1.00 43.30 H new ATOM 0 HA GLU A 8 3.876 -1.336 3.023 1.00 43.30 H new ATOM 0 HB2 GLU A 8 6.237 -0.023 3.285 1.00 54.04 H new ATOM 0 HB3 GLU A 8 5.229 1.301 2.734 1.00 54.04 H new ATOM 0 HG2 GLU A 8 4.423 1.495 4.844 1.00 71.02 H new ATOM 0 HG3 GLU A 8 3.635 -0.057 4.642 1.00 71.02 H new ATOM 126 N ILE A 9 3.847 0.857 0.555 1.00 33.41 N ATOM 127 CA ILE A 9 2.972 1.621 -0.318 1.00 20.02 C ATOM 128 C ILE A 9 2.127 0.659 -1.157 1.00 44.51 C ATOM 129 O ILE A 9 0.958 0.928 -1.427 1.00 43.04 O ATOM 130 CB ILE A 9 3.782 2.615 -1.151 1.00 64.42 C ATOM 131 CG1 ILE A 9 4.820 1.891 -2.012 1.00 43.02 C ATOM 132 CG2 ILE A 9 4.419 3.685 -0.263 1.00 44.20 C ATOM 133 CD1 ILE A 9 4.384 1.847 -3.477 1.00 73.33 C ATOM 0 H ILE A 9 4.843 0.965 0.361 1.00 33.41 H new ATOM 0 HA ILE A 9 2.279 2.223 0.270 1.00 20.02 H new ATOM 0 HB ILE A 9 3.100 3.126 -1.831 1.00 64.42 H new ATOM 0 HG12 ILE A 9 5.782 2.397 -1.930 1.00 43.02 H new ATOM 0 HG13 ILE A 9 4.961 0.876 -1.641 1.00 43.02 H new ATOM 0 HG21 ILE A 9 4.989 4.379 -0.881 1.00 44.20 H new ATOM 0 HG22 ILE A 9 3.638 4.230 0.268 1.00 44.20 H new ATOM 0 HG23 ILE A 9 5.085 3.210 0.458 1.00 44.20 H new ATOM 0 HD11 ILE A 9 5.140 1.327 -4.066 1.00 73.33 H new ATOM 0 HD12 ILE A 9 3.434 1.319 -3.558 1.00 73.33 H new ATOM 0 HD13 ILE A 9 4.267 2.864 -3.853 1.00 73.33 H new ATOM 145 N ALA A 10 2.754 -0.442 -1.545 1.00 72.14 N ATOM 146 CA ALA A 10 2.074 -1.445 -2.347 1.00 11.44 C ATOM 147 C ALA A 10 1.002 -2.131 -1.498 1.00 41.41 C ATOM 148 O ALA A 10 0.014 -2.636 -2.028 1.00 42.02 O ATOM 149 CB ALA A 10 3.100 -2.435 -2.903 1.00 70.14 C ATOM 0 H ALA A 10 3.724 -0.661 -1.319 1.00 72.14 H new ATOM 0 HA ALA A 10 1.573 -0.982 -3.197 1.00 11.44 H new ATOM 0 HB1 ALA A 10 2.590 -3.188 -3.505 1.00 70.14 H new ATOM 0 HB2 ALA A 10 3.821 -1.902 -3.523 1.00 70.14 H new ATOM 0 HB3 ALA A 10 3.620 -2.921 -2.078 1.00 70.14 H new ATOM 155 N ALA A 11 1.235 -2.128 -0.193 1.00 60.42 N ATOM 156 CA ALA A 11 0.301 -2.744 0.734 1.00 12.31 C ATOM 157 C ALA A 11 -0.896 -1.814 0.940 1.00 22.13 C ATOM 158 O ALA A 11 -2.044 -2.242 0.832 1.00 61.44 O ATOM 159 CB ALA A 11 1.022 -3.065 2.046 1.00 20.43 C ATOM 0 H ALA A 11 2.056 -1.709 0.244 1.00 60.42 H new ATOM 0 HA ALA A 11 -0.077 -3.683 0.330 1.00 12.31 H new ATOM 0 HB1 ALA A 11 0.322 -3.527 2.742 1.00 20.43 H new ATOM 0 HB2 ALA A 11 1.846 -3.752 1.850 1.00 20.43 H new ATOM 0 HB3 ALA A 11 1.412 -2.145 2.481 1.00 20.43 H new ATOM 165 N LEU A 12 -0.586 -0.559 1.232 1.00 51.44 N ATOM 166 CA LEU A 12 -1.622 0.435 1.454 1.00 33.30 C ATOM 167 C LEU A 12 -2.507 0.530 0.208 1.00 11.22 C ATOM 168 O LEU A 12 -3.726 0.396 0.297 1.00 21.53 O ATOM 169 CB LEU A 12 -1.003 1.771 1.872 1.00 34.13 C ATOM 170 CG LEU A 12 -0.960 2.048 3.375 1.00 54.11 C ATOM 171 CD1 LEU A 12 -2.309 1.739 4.029 1.00 64.10 C ATOM 172 CD2 LEU A 12 0.187 1.286 4.041 1.00 24.15 C ATOM 0 H LEU A 12 0.368 -0.208 1.320 1.00 51.44 H new ATOM 0 HA LEU A 12 -2.266 0.136 2.281 1.00 33.30 H new ATOM 0 HB2 LEU A 12 0.015 1.814 1.485 1.00 34.13 H new ATOM 0 HB3 LEU A 12 -1.561 2.574 1.390 1.00 34.13 H new ATOM 0 HG LEU A 12 -0.767 3.111 3.520 1.00 54.11 H new ATOM 0 HD11 LEU A 12 -2.251 1.945 5.098 1.00 64.10 H new ATOM 0 HD12 LEU A 12 -3.082 2.363 3.581 1.00 64.10 H new ATOM 0 HD13 LEU A 12 -2.556 0.689 3.875 1.00 64.10 H new ATOM 0 HD21 LEU A 12 0.195 1.501 5.110 1.00 24.15 H new ATOM 0 HD22 LEU A 12 0.050 0.216 3.887 1.00 24.15 H new ATOM 0 HD23 LEU A 12 1.135 1.598 3.601 1.00 24.15 H new ATOM 184 N GLU A 13 -1.857 0.760 -0.924 1.00 2.52 N ATOM 185 CA GLU A 13 -2.568 0.874 -2.185 1.00 71.44 C ATOM 186 C GLU A 13 -3.520 -0.310 -2.367 1.00 62.03 C ATOM 187 O GLU A 13 -4.633 -0.146 -2.866 1.00 3.14 O ATOM 188 CB GLU A 13 -1.592 0.979 -3.358 1.00 61.23 C ATOM 189 CG GLU A 13 -2.326 1.336 -4.652 1.00 25.30 C ATOM 190 CD GLU A 13 -1.335 1.642 -5.777 1.00 20.24 C ATOM 191 OE1 GLU A 13 -0.393 2.420 -5.509 1.00 34.31 O ATOM 192 OE2 GLU A 13 -1.541 1.091 -6.880 1.00 23.34 O ATOM 0 H GLU A 13 -0.845 0.870 -0.993 1.00 2.52 H new ATOM 0 HA GLU A 13 -3.159 1.790 -2.165 1.00 71.44 H new ATOM 0 HB2 GLU A 13 -0.839 1.737 -3.142 1.00 61.23 H new ATOM 0 HB3 GLU A 13 -1.066 0.033 -3.484 1.00 61.23 H new ATOM 0 HG2 GLU A 13 -2.973 0.510 -4.947 1.00 25.30 H new ATOM 0 HG3 GLU A 13 -2.969 2.200 -4.483 1.00 25.30 H new ATOM 199 N LYS A 14 -3.047 -1.476 -1.954 1.00 73.12 N ATOM 200 CA LYS A 14 -3.842 -2.687 -2.065 1.00 14.44 C ATOM 201 C LYS A 14 -5.025 -2.607 -1.098 1.00 71.14 C ATOM 202 O LYS A 14 -6.125 -3.055 -1.419 1.00 42.11 O ATOM 203 CB LYS A 14 -2.964 -3.925 -1.861 1.00 63.13 C ATOM 204 CG LYS A 14 -3.765 -5.209 -2.090 1.00 63.11 C ATOM 205 CD LYS A 14 -4.374 -5.716 -0.782 1.00 45.05 C ATOM 206 CE LYS A 14 -3.506 -6.813 -0.162 1.00 34.11 C ATOM 207 NZ LYS A 14 -4.286 -8.061 -0.001 1.00 4.13 N ATOM 0 H LYS A 14 -2.123 -1.608 -1.542 1.00 73.12 H new ATOM 0 HA LYS A 14 -4.256 -2.779 -3.069 1.00 14.44 H new ATOM 0 HB2 LYS A 14 -2.118 -3.892 -2.548 1.00 63.13 H new ATOM 0 HB3 LYS A 14 -2.555 -3.923 -0.851 1.00 63.13 H new ATOM 0 HG2 LYS A 14 -4.557 -5.023 -2.816 1.00 63.11 H new ATOM 0 HG3 LYS A 14 -3.117 -5.975 -2.515 1.00 63.11 H new ATOM 0 HD2 LYS A 14 -4.477 -4.889 -0.080 1.00 45.05 H new ATOM 0 HD3 LYS A 14 -5.376 -6.102 -0.969 1.00 45.05 H new ATOM 0 HE2 LYS A 14 -2.638 -6.999 -0.794 1.00 34.11 H new ATOM 0 HE3 LYS A 14 -3.131 -6.484 0.807 1.00 34.11 H new ATOM 0 HZ1 LYS A 14 -3.683 -8.795 0.421 1.00 4.13 H new ATOM 0 HZ2 LYS A 14 -5.101 -7.883 0.620 1.00 4.13 H new ATOM 0 HZ3 LYS A 14 -4.623 -8.382 -0.931 1.00 4.13 H new ATOM 221 N GLU A 15 -4.759 -2.033 0.065 1.00 44.13 N ATOM 222 CA GLU A 15 -5.788 -1.887 1.081 1.00 71.01 C ATOM 223 C GLU A 15 -6.889 -0.945 0.590 1.00 32.01 C ATOM 224 O GLU A 15 -8.074 -1.219 0.776 1.00 41.30 O ATOM 225 CB GLU A 15 -5.191 -1.392 2.400 1.00 20.14 C ATOM 226 CG GLU A 15 -4.830 -2.566 3.313 1.00 52.34 C ATOM 227 CD GLU A 15 -4.107 -2.079 4.571 1.00 31.24 C ATOM 228 OE1 GLU A 15 -4.792 -1.470 5.419 1.00 1.21 O ATOM 229 OE2 GLU A 15 -2.885 -2.329 4.654 1.00 34.12 O ATOM 0 H GLU A 15 -3.845 -1.663 0.327 1.00 44.13 H new ATOM 0 HA GLU A 15 -6.230 -2.866 1.265 1.00 71.01 H new ATOM 0 HB2 GLU A 15 -4.301 -0.796 2.199 1.00 20.14 H new ATOM 0 HB3 GLU A 15 -5.904 -0.740 2.904 1.00 20.14 H new ATOM 0 HG2 GLU A 15 -5.735 -3.104 3.595 1.00 52.34 H new ATOM 0 HG3 GLU A 15 -4.196 -3.269 2.774 1.00 52.34 H new ATOM 236 N ILE A 16 -6.459 0.144 -0.029 1.00 63.32 N ATOM 237 CA ILE A 16 -7.394 1.128 -0.548 1.00 72.41 C ATOM 238 C ILE A 16 -8.066 0.573 -1.806 1.00 64.13 C ATOM 239 O ILE A 16 -9.229 0.870 -2.075 1.00 14.22 O ATOM 240 CB ILE A 16 -6.693 2.470 -0.767 1.00 65.20 C ATOM 241 CG1 ILE A 16 -5.829 2.841 0.441 1.00 21.50 C ATOM 242 CG2 ILE A 16 -7.703 3.567 -1.108 1.00 42.15 C ATOM 243 CD1 ILE A 16 -6.590 2.617 1.749 1.00 34.22 C ATOM 0 H ILE A 16 -5.476 0.367 -0.183 1.00 63.32 H new ATOM 0 HA ILE A 16 -8.184 1.322 0.177 1.00 72.41 H new ATOM 0 HB ILE A 16 -6.025 2.371 -1.622 1.00 65.20 H new ATOM 0 HG12 ILE A 16 -4.918 2.242 0.439 1.00 21.50 H new ATOM 0 HG13 ILE A 16 -5.524 3.885 0.368 1.00 21.50 H new ATOM 0 HG21 ILE A 16 -7.178 4.510 -1.259 1.00 42.15 H new ATOM 0 HG22 ILE A 16 -8.237 3.299 -2.020 1.00 42.15 H new ATOM 0 HG23 ILE A 16 -8.414 3.674 -0.289 1.00 42.15 H new ATOM 0 HD11 ILE A 16 -5.954 2.888 2.591 1.00 34.22 H new ATOM 0 HD12 ILE A 16 -7.487 3.236 1.758 1.00 34.22 H new ATOM 0 HD13 ILE A 16 -6.872 1.567 1.831 1.00 34.22 H new ATOM 255 N ALA A 17 -7.304 -0.222 -2.542 1.00 13.22 N ATOM 256 CA ALA A 17 -7.811 -0.822 -3.765 1.00 10.02 C ATOM 257 C ALA A 17 -9.088 -1.605 -3.452 1.00 31.24 C ATOM 258 O ALA A 17 -9.925 -1.810 -4.331 1.00 50.41 O ATOM 259 CB ALA A 17 -6.727 -1.700 -4.391 1.00 13.41 C ATOM 0 H ALA A 17 -6.340 -0.465 -2.315 1.00 13.22 H new ATOM 0 HA ALA A 17 -8.066 -0.052 -4.493 1.00 10.02 H new ATOM 0 HB1 ALA A 17 -7.108 -2.150 -5.308 1.00 13.41 H new ATOM 0 HB2 ALA A 17 -5.853 -1.091 -4.621 1.00 13.41 H new ATOM 0 HB3 ALA A 17 -6.446 -2.487 -3.691 1.00 13.41 H new ATOM 265 N ALA A 18 -9.197 -2.021 -2.200 1.00 44.42 N ATOM 266 CA ALA A 18 -10.358 -2.778 -1.760 1.00 64.11 C ATOM 267 C ALA A 18 -11.576 -1.852 -1.713 1.00 22.23 C ATOM 268 O ALA A 18 -12.701 -2.290 -1.946 1.00 21.30 O ATOM 269 CB ALA A 18 -10.063 -3.424 -0.406 1.00 50.21 C ATOM 0 H ALA A 18 -8.501 -1.849 -1.475 1.00 44.42 H new ATOM 0 HA ALA A 18 -10.582 -3.582 -2.462 1.00 64.11 H new ATOM 0 HB1 ALA A 18 -10.933 -3.991 -0.076 1.00 50.21 H new ATOM 0 HB2 ALA A 18 -9.208 -4.093 -0.501 1.00 50.21 H new ATOM 0 HB3 ALA A 18 -9.837 -2.648 0.326 1.00 50.21 H new ATOM 275 N LEU A 19 -11.309 -0.590 -1.409 1.00 31.02 N ATOM 276 CA LEU A 19 -12.369 0.400 -1.329 1.00 0.50 C ATOM 277 C LEU A 19 -12.862 0.729 -2.739 1.00 54.22 C ATOM 278 O LEU A 19 -14.061 0.676 -3.008 1.00 70.50 O ATOM 279 CB LEU A 19 -11.899 1.625 -0.540 1.00 30.03 C ATOM 280 CG LEU A 19 -12.212 1.618 0.958 1.00 60.51 C ATOM 281 CD1 LEU A 19 -13.717 1.743 1.204 1.00 65.24 C ATOM 282 CD2 LEU A 19 -11.621 0.381 1.637 1.00 34.33 C ATOM 0 H LEU A 19 -10.374 -0.231 -1.215 1.00 31.02 H new ATOM 0 HA LEU A 19 -13.221 0.002 -0.778 1.00 0.50 H new ATOM 0 HB2 LEU A 19 -10.821 1.721 -0.665 1.00 30.03 H new ATOM 0 HB3 LEU A 19 -12.352 2.513 -0.982 1.00 30.03 H new ATOM 0 HG LEU A 19 -11.738 2.490 1.410 1.00 60.51 H new ATOM 0 HD11 LEU A 19 -13.912 1.735 2.276 1.00 65.24 H new ATOM 0 HD12 LEU A 19 -14.079 2.678 0.776 1.00 65.24 H new ATOM 0 HD13 LEU A 19 -14.233 0.905 0.735 1.00 65.24 H new ATOM 0 HD21 LEU A 19 -11.858 0.401 2.701 1.00 34.33 H new ATOM 0 HD22 LEU A 19 -12.044 -0.518 1.188 1.00 34.33 H new ATOM 0 HD23 LEU A 19 -10.539 0.377 1.507 1.00 34.33 H new ATOM 294 N GLU A 20 -11.913 1.062 -3.601 1.00 51.32 N ATOM 295 CA GLU A 20 -12.236 1.400 -4.977 1.00 21.14 C ATOM 296 C GLU A 20 -12.984 0.244 -5.645 1.00 23.33 C ATOM 297 O GLU A 20 -14.068 0.436 -6.193 1.00 33.23 O ATOM 298 CB GLU A 20 -10.975 1.764 -5.762 1.00 73.42 C ATOM 299 CG GLU A 20 -10.944 3.259 -6.087 1.00 64.34 C ATOM 300 CD GLU A 20 -9.624 3.648 -6.754 1.00 24.31 C ATOM 301 OE1 GLU A 20 -8.580 3.157 -6.275 1.00 10.25 O ATOM 302 OE2 GLU A 20 -9.689 4.429 -7.729 1.00 51.11 O ATOM 0 H GLU A 20 -10.920 1.105 -3.373 1.00 51.32 H new ATOM 0 HA GLU A 20 -12.887 2.274 -4.974 1.00 21.14 H new ATOM 0 HB2 GLU A 20 -10.092 1.496 -5.183 1.00 73.42 H new ATOM 0 HB3 GLU A 20 -10.938 1.187 -6.686 1.00 73.42 H new ATOM 0 HG2 GLU A 20 -11.776 3.509 -6.746 1.00 64.34 H new ATOM 0 HG3 GLU A 20 -11.077 3.836 -5.172 1.00 64.34 H new ATOM 309 N LYS A 21 -12.374 -0.930 -5.579 1.00 42.40 N ATOM 310 CA LYS A 21 -12.969 -2.117 -6.170 1.00 43.12 C ATOM 311 C LYS A 21 -13.118 -3.197 -5.097 1.00 52.11 C ATOM 312 O LYS A 21 -14.124 -3.904 -5.059 1.00 35.34 O ATOM 313 CB LYS A 21 -12.161 -2.569 -7.389 1.00 60.41 C ATOM 314 CG LYS A 21 -10.824 -3.180 -6.965 1.00 55.32 C ATOM 315 CD LYS A 21 -9.654 -2.300 -7.410 1.00 21.45 C ATOM 316 CE LYS A 21 -8.510 -3.150 -7.967 1.00 14.42 C ATOM 317 NZ LYS A 21 -8.254 -2.811 -9.385 1.00 52.34 N ATOM 0 H LYS A 21 -11.474 -1.085 -5.125 1.00 42.40 H new ATOM 0 HA LYS A 21 -13.970 -1.897 -6.542 1.00 43.12 H new ATOM 0 HB2 LYS A 21 -12.734 -3.300 -7.959 1.00 60.41 H new ATOM 0 HB3 LYS A 21 -11.984 -1.719 -8.048 1.00 60.41 H new ATOM 0 HG2 LYS A 21 -10.802 -3.300 -5.882 1.00 55.32 H new ATOM 0 HG3 LYS A 21 -10.721 -4.175 -7.398 1.00 55.32 H new ATOM 0 HD2 LYS A 21 -9.992 -1.596 -8.170 1.00 21.45 H new ATOM 0 HD3 LYS A 21 -9.296 -1.710 -6.566 1.00 21.45 H new ATOM 0 HE2 LYS A 21 -7.607 -2.985 -7.379 1.00 14.42 H new ATOM 0 HE3 LYS A 21 -8.759 -4.208 -7.879 1.00 14.42 H new ATOM 0 HZ1 LYS A 21 -7.475 -3.397 -9.747 1.00 52.34 H new ATOM 0 HZ2 LYS A 21 -9.112 -2.991 -9.945 1.00 52.34 H new ATOM 0 HZ3 LYS A 21 -7.995 -1.806 -9.461 1.00 52.34 H new ATOM 332 N LYS B 1 17.130 4.153 -6.324 1.00 33.10 N ATOM 333 CA LYS B 1 16.596 5.248 -5.533 1.00 34.30 C ATOM 334 C LYS B 1 16.177 4.721 -4.158 1.00 1.03 C ATOM 335 O LYS B 1 15.816 3.554 -4.020 1.00 31.23 O ATOM 336 CB LYS B 1 15.468 5.955 -6.289 1.00 2.22 C ATOM 337 CG LYS B 1 15.938 7.305 -6.836 1.00 3.53 C ATOM 338 CD LYS B 1 15.849 8.392 -5.762 1.00 22.22 C ATOM 339 CE LYS B 1 16.761 9.572 -6.100 1.00 64.50 C ATOM 340 NZ LYS B 1 17.364 10.132 -4.870 1.00 51.05 N ATOM 0 H1 LYS B 1 16.901 4.305 -7.327 1.00 33.10 H new ATOM 0 H2 LYS B 1 18.163 4.111 -6.207 1.00 33.10 H new ATOM 0 H3 LYS B 1 16.709 3.257 -6.005 1.00 33.10 H new ATOM 0 HA LYS B 1 17.362 6.006 -5.366 1.00 34.30 H new ATOM 0 HB2 LYS B 1 15.125 5.325 -7.110 1.00 2.22 H new ATOM 0 HB3 LYS B 1 14.617 6.104 -5.624 1.00 2.22 H new ATOM 0 HG2 LYS B 1 16.966 7.221 -7.189 1.00 3.53 H new ATOM 0 HG3 LYS B 1 15.328 7.586 -7.695 1.00 3.53 H new ATOM 0 HD2 LYS B 1 14.819 8.737 -5.674 1.00 22.22 H new ATOM 0 HD3 LYS B 1 16.130 7.976 -4.794 1.00 22.22 H new ATOM 0 HE2 LYS B 1 17.547 9.248 -6.782 1.00 64.50 H new ATOM 0 HE3 LYS B 1 16.190 10.344 -6.616 1.00 64.50 H new ATOM 0 HZ1 LYS B 1 17.980 10.932 -5.119 1.00 51.05 H new ATOM 0 HZ2 LYS B 1 16.611 10.460 -4.232 1.00 51.05 H new ATOM 0 HZ3 LYS B 1 17.926 9.398 -4.393 1.00 51.05 H new ATOM 354 N ILE B 2 16.240 5.608 -3.176 1.00 24.30 N ATOM 355 CA ILE B 2 15.873 5.247 -1.817 1.00 62.00 C ATOM 356 C ILE B 2 14.752 6.170 -1.335 1.00 73.04 C ATOM 357 O ILE B 2 13.691 5.701 -0.926 1.00 72.22 O ATOM 358 CB ILE B 2 17.105 5.251 -0.910 1.00 72.42 C ATOM 359 CG1 ILE B 2 18.275 4.520 -1.572 1.00 31.40 C ATOM 360 CG2 ILE B 2 16.774 4.673 0.467 1.00 61.13 C ATOM 361 CD1 ILE B 2 17.979 3.024 -1.711 1.00 65.54 C ATOM 0 H ILE B 2 16.540 6.576 -3.294 1.00 24.30 H new ATOM 0 HA ILE B 2 15.485 4.229 -1.785 1.00 62.00 H new ATOM 0 HB ILE B 2 17.415 6.285 -0.759 1.00 72.42 H new ATOM 0 HG12 ILE B 2 18.467 4.949 -2.555 1.00 31.40 H new ATOM 0 HG13 ILE B 2 19.179 4.662 -0.980 1.00 31.40 H new ATOM 0 HG21 ILE B 2 17.667 4.687 1.092 1.00 61.13 H new ATOM 0 HG22 ILE B 2 15.994 5.273 0.935 1.00 61.13 H new ATOM 0 HG23 ILE B 2 16.425 3.646 0.356 1.00 61.13 H new ATOM 0 HD11 ILE B 2 18.826 2.528 -2.184 1.00 65.54 H new ATOM 0 HD12 ILE B 2 17.811 2.593 -0.724 1.00 65.54 H new ATOM 0 HD13 ILE B 2 17.088 2.885 -2.324 1.00 65.54 H new ATOM 373 N ALA B 3 15.025 7.465 -1.399 1.00 73.01 N ATOM 374 CA ALA B 3 14.053 8.457 -0.974 1.00 53.15 C ATOM 375 C ALA B 3 12.774 8.299 -1.800 1.00 64.11 C ATOM 376 O ALA B 3 11.693 8.685 -1.358 1.00 25.42 O ATOM 377 CB ALA B 3 14.661 9.855 -1.101 1.00 73.50 C ATOM 0 H ALA B 3 15.906 7.850 -1.739 1.00 73.01 H new ATOM 0 HA ALA B 3 13.789 8.311 0.073 1.00 53.15 H new ATOM 0 HB1 ALA B 3 13.931 10.599 -0.782 1.00 73.50 H new ATOM 0 HB2 ALA B 3 15.549 9.924 -0.472 1.00 73.50 H new ATOM 0 HB3 ALA B 3 14.937 10.039 -2.139 1.00 73.50 H new ATOM 383 N ALA B 4 12.941 7.731 -2.985 1.00 24.43 N ATOM 384 CA ALA B 4 11.814 7.517 -3.878 1.00 42.13 C ATOM 385 C ALA B 4 10.682 6.835 -3.107 1.00 34.40 C ATOM 386 O ALA B 4 9.586 7.383 -2.991 1.00 24.23 O ATOM 387 CB ALA B 4 12.270 6.702 -5.089 1.00 14.22 C ATOM 0 H ALA B 4 13.839 7.412 -3.348 1.00 24.43 H new ATOM 0 HA ALA B 4 11.433 8.468 -4.251 1.00 42.13 H new ATOM 0 HB1 ALA B 4 11.425 6.541 -5.759 1.00 14.22 H new ATOM 0 HB2 ALA B 4 13.054 7.244 -5.618 1.00 14.22 H new ATOM 0 HB3 ALA B 4 12.656 5.739 -4.755 1.00 14.22 H new ATOM 393 N LEU B 5 10.985 5.649 -2.601 1.00 54.22 N ATOM 394 CA LEU B 5 10.006 4.885 -1.846 1.00 74.14 C ATOM 395 C LEU B 5 9.454 5.752 -0.711 1.00 20.45 C ATOM 396 O LEU B 5 8.278 5.655 -0.366 1.00 34.34 O ATOM 397 CB LEU B 5 10.609 3.562 -1.370 1.00 71.14 C ATOM 398 CG LEU B 5 11.483 2.822 -2.384 1.00 12.51 C ATOM 399 CD1 LEU B 5 11.025 3.106 -3.815 1.00 62.10 C ATOM 400 CD2 LEU B 5 12.962 3.155 -2.179 1.00 12.54 C ATOM 0 H LEU B 5 11.895 5.198 -2.699 1.00 54.22 H new ATOM 0 HA LEU B 5 9.163 4.614 -2.481 1.00 74.14 H new ATOM 0 HB2 LEU B 5 11.206 3.757 -0.479 1.00 71.14 H new ATOM 0 HB3 LEU B 5 9.795 2.901 -1.070 1.00 71.14 H new ATOM 0 HG LEU B 5 11.367 1.751 -2.216 1.00 12.51 H new ATOM 0 HD11 LEU B 5 11.664 2.567 -4.515 1.00 62.10 H new ATOM 0 HD12 LEU B 5 9.993 2.777 -3.939 1.00 62.10 H new ATOM 0 HD13 LEU B 5 11.091 4.176 -4.013 1.00 62.10 H new ATOM 0 HD21 LEU B 5 13.561 2.616 -2.913 1.00 12.54 H new ATOM 0 HD22 LEU B 5 13.114 4.227 -2.303 1.00 12.54 H new ATOM 0 HD23 LEU B 5 13.266 2.860 -1.175 1.00 12.54 H new ATOM 412 N LYS B 6 10.331 6.580 -0.163 1.00 60.41 N ATOM 413 CA LYS B 6 9.947 7.464 0.925 1.00 33.23 C ATOM 414 C LYS B 6 8.853 8.417 0.439 1.00 74.23 C ATOM 415 O LYS B 6 7.935 8.747 1.189 1.00 74.13 O ATOM 416 CB LYS B 6 11.175 8.177 1.495 1.00 40.22 C ATOM 417 CG LYS B 6 11.346 7.866 2.984 1.00 24.42 C ATOM 418 CD LYS B 6 12.679 8.408 3.506 1.00 13.15 C ATOM 419 CE LYS B 6 12.620 8.644 5.016 1.00 41.32 C ATOM 420 NZ LYS B 6 13.627 9.650 5.423 1.00 34.12 N ATOM 0 H LYS B 6 11.306 6.658 -0.452 1.00 60.41 H new ATOM 0 HA LYS B 6 9.528 6.891 1.752 1.00 33.23 H new ATOM 0 HB2 LYS B 6 12.066 7.866 0.950 1.00 40.22 H new ATOM 0 HB3 LYS B 6 11.074 9.253 1.354 1.00 40.22 H new ATOM 0 HG2 LYS B 6 10.524 8.306 3.548 1.00 24.42 H new ATOM 0 HG3 LYS B 6 11.300 6.789 3.142 1.00 24.42 H new ATOM 0 HD2 LYS B 6 13.478 7.703 3.275 1.00 13.15 H new ATOM 0 HD3 LYS B 6 12.921 9.341 2.997 1.00 13.15 H new ATOM 0 HE2 LYS B 6 11.623 8.983 5.298 1.00 41.32 H new ATOM 0 HE3 LYS B 6 12.799 7.707 5.544 1.00 41.32 H new ATOM 0 HZ1 LYS B 6 13.574 9.798 6.451 1.00 34.12 H new ATOM 0 HZ2 LYS B 6 14.577 9.311 5.171 1.00 34.12 H new ATOM 0 HZ3 LYS B 6 13.438 10.548 4.933 1.00 34.12 H new ATOM 434 N GLU B 7 8.987 8.833 -0.811 1.00 43.02 N ATOM 435 CA GLU B 7 8.021 9.742 -1.405 1.00 24.01 C ATOM 436 C GLU B 7 6.729 8.996 -1.745 1.00 52.41 C ATOM 437 O GLU B 7 5.638 9.551 -1.625 1.00 40.45 O ATOM 438 CB GLU B 7 8.602 10.425 -2.645 1.00 74.24 C ATOM 439 CG GLU B 7 7.702 11.572 -3.111 1.00 11.51 C ATOM 440 CD GLU B 7 8.107 12.056 -4.505 1.00 4.30 C ATOM 441 OE1 GLU B 7 9.309 12.360 -4.672 1.00 34.00 O ATOM 442 OE2 GLU B 7 7.208 12.111 -5.370 1.00 70.41 O ATOM 0 H GLU B 7 9.750 8.558 -1.430 1.00 43.02 H new ATOM 0 HA GLU B 7 7.788 10.519 -0.677 1.00 24.01 H new ATOM 0 HB2 GLU B 7 9.598 10.807 -2.421 1.00 74.24 H new ATOM 0 HB3 GLU B 7 8.713 9.696 -3.448 1.00 74.24 H new ATOM 0 HG2 GLU B 7 6.663 11.241 -3.125 1.00 11.51 H new ATOM 0 HG3 GLU B 7 7.764 12.398 -2.403 1.00 11.51 H new ATOM 449 N LYS B 8 6.895 7.749 -2.161 1.00 73.04 N ATOM 450 CA LYS B 8 5.755 6.922 -2.518 1.00 12.25 C ATOM 451 C LYS B 8 4.793 6.846 -1.331 1.00 24.41 C ATOM 452 O LYS B 8 3.586 6.696 -1.514 1.00 63.04 O ATOM 453 CB LYS B 8 6.223 5.553 -3.019 1.00 43.31 C ATOM 454 CG LYS B 8 6.181 5.485 -4.547 1.00 71.13 C ATOM 455 CD LYS B 8 7.444 6.092 -5.158 1.00 61.52 C ATOM 456 CE LYS B 8 7.212 6.484 -6.619 1.00 22.42 C ATOM 457 NZ LYS B 8 8.325 7.326 -7.113 1.00 34.13 N ATOM 0 H LYS B 8 7.801 7.292 -2.259 1.00 73.04 H new ATOM 0 HA LYS B 8 5.205 7.369 -3.346 1.00 12.25 H new ATOM 0 HB2 LYS B 8 7.238 5.362 -2.671 1.00 43.31 H new ATOM 0 HB3 LYS B 8 5.589 4.772 -2.599 1.00 43.31 H new ATOM 0 HG2 LYS B 8 6.081 4.447 -4.866 1.00 71.13 H new ATOM 0 HG3 LYS B 8 5.303 6.017 -4.914 1.00 71.13 H new ATOM 0 HD2 LYS B 8 7.744 6.970 -4.585 1.00 61.52 H new ATOM 0 HD3 LYS B 8 8.263 5.376 -5.096 1.00 61.52 H new ATOM 0 HE2 LYS B 8 7.126 5.587 -7.233 1.00 22.42 H new ATOM 0 HE3 LYS B 8 6.270 7.025 -6.711 1.00 22.42 H new ATOM 0 HZ1 LYS B 8 8.152 7.583 -8.106 1.00 34.13 H new ATOM 0 HZ2 LYS B 8 8.388 8.190 -6.538 1.00 34.13 H new ATOM 0 HZ3 LYS B 8 9.218 6.797 -7.043 1.00 34.13 H new ATOM 471 N ILE B 9 5.365 6.953 -0.140 1.00 54.25 N ATOM 472 CA ILE B 9 4.572 6.899 1.077 1.00 64.30 C ATOM 473 C ILE B 9 3.435 7.919 0.987 1.00 73.10 C ATOM 474 O ILE B 9 2.301 7.625 1.360 1.00 41.42 O ATOM 475 CB ILE B 9 5.465 7.081 2.306 1.00 31.12 C ATOM 476 CG1 ILE B 9 6.519 5.976 2.386 1.00 2.33 C ATOM 477 CG2 ILE B 9 4.628 7.168 3.584 1.00 50.14 C ATOM 478 CD1 ILE B 9 5.864 4.596 2.465 1.00 75.32 C ATOM 0 H ILE B 9 6.367 7.077 0.008 1.00 54.25 H new ATOM 0 HA ILE B 9 4.111 5.917 1.188 1.00 64.30 H new ATOM 0 HB ILE B 9 5.997 8.027 2.204 1.00 31.12 H new ATOM 0 HG12 ILE B 9 7.168 6.024 1.512 1.00 2.33 H new ATOM 0 HG13 ILE B 9 7.150 6.133 3.261 1.00 2.33 H new ATOM 0 HG21 ILE B 9 5.287 7.297 4.443 1.00 50.14 H new ATOM 0 HG22 ILE B 9 3.949 8.018 3.517 1.00 50.14 H new ATOM 0 HG23 ILE B 9 4.051 6.251 3.704 1.00 50.14 H new ATOM 0 HD11 ILE B 9 6.637 3.829 2.521 1.00 75.32 H new ATOM 0 HD12 ILE B 9 5.235 4.542 3.353 1.00 75.32 H new ATOM 0 HD13 ILE B 9 5.253 4.432 1.577 1.00 75.32 H new ATOM 490 N ALA B 10 3.779 9.098 0.488 1.00 42.40 N ATOM 491 CA ALA B 10 2.801 10.163 0.344 1.00 25.52 C ATOM 492 C ALA B 10 1.735 9.738 -0.667 1.00 34.23 C ATOM 493 O ALA B 10 0.611 10.236 -0.636 1.00 72.20 O ATOM 494 CB ALA B 10 3.511 11.455 -0.067 1.00 52.42 C ATOM 0 H ALA B 10 4.721 9.339 0.179 1.00 42.40 H new ATOM 0 HA ALA B 10 2.299 10.353 1.292 1.00 25.52 H new ATOM 0 HB1 ALA B 10 2.778 12.254 -0.175 1.00 52.42 H new ATOM 0 HB2 ALA B 10 4.238 11.730 0.698 1.00 52.42 H new ATOM 0 HB3 ALA B 10 4.024 11.302 -1.017 1.00 52.42 H new ATOM 500 N ALA B 11 2.125 8.820 -1.540 1.00 11.13 N ATOM 501 CA ALA B 11 1.218 8.321 -2.559 1.00 74.15 C ATOM 502 C ALA B 11 0.081 7.545 -1.887 1.00 24.44 C ATOM 503 O ALA B 11 -1.068 7.627 -2.316 1.00 75.43 O ATOM 504 CB ALA B 11 1.994 7.466 -3.561 1.00 31.10 C ATOM 0 H ALA B 11 3.058 8.409 -1.562 1.00 11.13 H new ATOM 0 HA ALA B 11 0.772 9.147 -3.113 1.00 74.15 H new ATOM 0 HB1 ALA B 11 1.312 7.092 -4.325 1.00 31.10 H new ATOM 0 HB2 ALA B 11 2.770 8.070 -4.031 1.00 31.10 H new ATOM 0 HB3 ALA B 11 2.454 6.625 -3.042 1.00 31.10 H new ATOM 510 N LEU B 12 0.444 6.811 -0.846 1.00 22.33 N ATOM 511 CA LEU B 12 -0.530 6.021 -0.113 1.00 70.04 C ATOM 512 C LEU B 12 -1.558 6.955 0.529 1.00 62.41 C ATOM 513 O LEU B 12 -2.751 6.655 0.543 1.00 43.31 O ATOM 514 CB LEU B 12 0.172 5.099 0.887 1.00 73.43 C ATOM 515 CG LEU B 12 0.289 5.627 2.318 1.00 2.43 C ATOM 516 CD1 LEU B 12 -1.033 5.467 3.072 1.00 24.44 C ATOM 517 CD2 LEU B 12 1.453 4.960 3.055 1.00 64.32 C ATOM 0 H LEU B 12 1.399 6.747 -0.493 1.00 22.33 H new ATOM 0 HA LEU B 12 -1.075 5.363 -0.790 1.00 70.04 H new ATOM 0 HB2 LEU B 12 -0.363 4.150 0.914 1.00 73.43 H new ATOM 0 HB3 LEU B 12 1.175 4.889 0.515 1.00 73.43 H new ATOM 0 HG LEU B 12 0.506 6.694 2.271 1.00 2.43 H new ATOM 0 HD11 LEU B 12 -0.922 5.850 4.086 1.00 24.44 H new ATOM 0 HD12 LEU B 12 -1.815 6.025 2.557 1.00 24.44 H new ATOM 0 HD13 LEU B 12 -1.305 4.412 3.110 1.00 24.44 H new ATOM 0 HD21 LEU B 12 1.514 5.353 4.070 1.00 64.32 H new ATOM 0 HD22 LEU B 12 1.291 3.883 3.092 1.00 64.32 H new ATOM 0 HD23 LEU B 12 2.384 5.169 2.528 1.00 64.32 H new ATOM 529 N LYS B 13 -1.057 8.068 1.044 1.00 52.52 N ATOM 530 CA LYS B 13 -1.917 9.048 1.687 1.00 34.33 C ATOM 531 C LYS B 13 -2.868 9.645 0.646 1.00 21.01 C ATOM 532 O LYS B 13 -4.014 9.963 0.959 1.00 74.21 O ATOM 533 CB LYS B 13 -1.080 10.094 2.425 1.00 41.24 C ATOM 534 CG LYS B 13 -1.756 10.513 3.732 1.00 45.24 C ATOM 535 CD LYS B 13 -1.472 11.982 4.049 1.00 44.34 C ATOM 536 CE LYS B 13 -2.751 12.710 4.468 1.00 44.30 C ATOM 537 NZ LYS B 13 -2.429 14.040 5.033 1.00 10.44 N ATOM 0 H LYS B 13 -0.067 8.313 1.029 1.00 52.52 H new ATOM 0 HA LYS B 13 -2.534 8.572 2.449 1.00 34.33 H new ATOM 0 HB2 LYS B 13 -0.090 9.690 2.637 1.00 41.24 H new ATOM 0 HB3 LYS B 13 -0.938 10.967 1.788 1.00 41.24 H new ATOM 0 HG2 LYS B 13 -2.832 10.355 3.656 1.00 45.24 H new ATOM 0 HG3 LYS B 13 -1.398 9.885 4.548 1.00 45.24 H new ATOM 0 HD2 LYS B 13 -0.733 12.049 4.847 1.00 44.34 H new ATOM 0 HD3 LYS B 13 -1.042 12.470 3.174 1.00 44.34 H new ATOM 0 HE2 LYS B 13 -3.410 12.824 3.607 1.00 44.30 H new ATOM 0 HE3 LYS B 13 -3.290 12.116 5.206 1.00 44.30 H new ATOM 0 HZ1 LYS B 13 -3.308 14.521 5.312 1.00 10.44 H new ATOM 0 HZ2 LYS B 13 -1.818 13.924 5.866 1.00 10.44 H new ATOM 0 HZ3 LYS B 13 -1.935 14.611 4.318 1.00 10.44 H new ATOM 551 N GLU B 14 -2.356 9.778 -0.568 1.00 72.44 N ATOM 552 CA GLU B 14 -3.145 10.331 -1.656 1.00 75.13 C ATOM 553 C GLU B 14 -4.119 9.279 -2.193 1.00 62.02 C ATOM 554 O GLU B 14 -5.186 9.620 -2.702 1.00 14.05 O ATOM 555 CB GLU B 14 -2.245 10.864 -2.772 1.00 2.33 C ATOM 556 CG GLU B 14 -2.882 12.072 -3.462 1.00 50.41 C ATOM 557 CD GLU B 14 -1.833 13.141 -3.774 1.00 34.43 C ATOM 558 OE1 GLU B 14 -1.141 12.974 -4.802 1.00 4.35 O ATOM 559 OE2 GLU B 14 -1.748 14.102 -2.979 1.00 20.12 O ATOM 0 H GLU B 14 -1.405 9.513 -0.823 1.00 72.44 H new ATOM 0 HA GLU B 14 -3.723 11.170 -1.269 1.00 75.13 H new ATOM 0 HB2 GLU B 14 -1.276 11.146 -2.359 1.00 2.33 H new ATOM 0 HB3 GLU B 14 -2.063 10.077 -3.504 1.00 2.33 H new ATOM 0 HG2 GLU B 14 -3.368 11.754 -4.384 1.00 50.41 H new ATOM 0 HG3 GLU B 14 -3.657 12.494 -2.822 1.00 50.41 H new ATOM 566 N LYS B 15 -3.716 8.024 -2.061 1.00 70.41 N ATOM 567 CA LYS B 15 -4.540 6.921 -2.526 1.00 24.41 C ATOM 568 C LYS B 15 -5.799 6.830 -1.662 1.00 0.34 C ATOM 569 O LYS B 15 -6.881 6.534 -2.165 1.00 53.24 O ATOM 570 CB LYS B 15 -3.727 5.626 -2.569 1.00 43.25 C ATOM 571 CG LYS B 15 -2.843 5.573 -3.817 1.00 64.23 C ATOM 572 CD LYS B 15 -3.414 4.601 -4.852 1.00 64.13 C ATOM 573 CE LYS B 15 -4.172 5.351 -5.949 1.00 25.11 C ATOM 574 NZ LYS B 15 -3.225 5.920 -6.936 1.00 54.43 N ATOM 0 H LYS B 15 -2.830 7.746 -1.639 1.00 70.41 H new ATOM 0 HA LYS B 15 -4.869 7.097 -3.550 1.00 24.41 H new ATOM 0 HB2 LYS B 15 -3.106 5.553 -1.676 1.00 43.25 H new ATOM 0 HB3 LYS B 15 -4.401 4.769 -2.560 1.00 43.25 H new ATOM 0 HG2 LYS B 15 -2.763 6.569 -4.253 1.00 64.23 H new ATOM 0 HG3 LYS B 15 -1.835 5.264 -3.540 1.00 64.23 H new ATOM 0 HD2 LYS B 15 -2.605 4.020 -5.296 1.00 64.13 H new ATOM 0 HD3 LYS B 15 -4.083 3.893 -4.362 1.00 64.13 H new ATOM 0 HE2 LYS B 15 -4.865 4.674 -6.449 1.00 25.11 H new ATOM 0 HE3 LYS B 15 -4.769 6.149 -5.507 1.00 25.11 H new ATOM 0 HZ1 LYS B 15 -3.755 6.426 -7.674 1.00 54.43 H new ATOM 0 HZ2 LYS B 15 -2.581 6.581 -6.458 1.00 54.43 H new ATOM 0 HZ3 LYS B 15 -2.674 5.153 -7.370 1.00 54.43 H new ATOM 588 N ILE B 16 -5.614 7.088 -0.376 1.00 63.13 N ATOM 589 CA ILE B 16 -6.721 7.039 0.564 1.00 61.05 C ATOM 590 C ILE B 16 -7.786 8.054 0.145 1.00 42.24 C ATOM 591 O ILE B 16 -8.977 7.833 0.357 1.00 71.21 O ATOM 592 CB ILE B 16 -6.218 7.231 1.996 1.00 42.12 C ATOM 593 CG1 ILE B 16 -5.238 6.122 2.386 1.00 0.00 C ATOM 594 CG2 ILE B 16 -7.385 7.336 2.979 1.00 71.24 C ATOM 595 CD1 ILE B 16 -4.419 6.522 3.615 1.00 54.44 C ATOM 0 H ILE B 16 -4.714 7.332 0.037 1.00 63.13 H new ATOM 0 HA ILE B 16 -7.192 6.056 0.546 1.00 61.05 H new ATOM 0 HB ILE B 16 -5.673 8.174 2.042 1.00 42.12 H new ATOM 0 HG12 ILE B 16 -5.787 5.203 2.593 1.00 0.00 H new ATOM 0 HG13 ILE B 16 -4.569 5.912 1.551 1.00 0.00 H new ATOM 0 HG21 ILE B 16 -6.999 7.472 3.989 1.00 71.24 H new ATOM 0 HG22 ILE B 16 -8.010 8.188 2.712 1.00 71.24 H new ATOM 0 HG23 ILE B 16 -7.979 6.423 2.938 1.00 71.24 H new ATOM 0 HD11 ILE B 16 -3.731 5.717 3.871 1.00 54.44 H new ATOM 0 HD12 ILE B 16 -3.853 7.427 3.396 1.00 54.44 H new ATOM 0 HD13 ILE B 16 -5.089 6.707 4.454 1.00 54.44 H new ATOM 607 N ALA B 17 -7.319 9.146 -0.442 1.00 4.30 N ATOM 608 CA ALA B 17 -8.215 10.197 -0.892 1.00 50.10 C ATOM 609 C ALA B 17 -9.247 9.603 -1.853 1.00 34.42 C ATOM 610 O ALA B 17 -10.439 9.884 -1.742 1.00 63.32 O ATOM 611 CB ALA B 17 -7.402 11.323 -1.533 1.00 52.13 C ATOM 0 H ALA B 17 -6.330 9.326 -0.616 1.00 4.30 H new ATOM 0 HA ALA B 17 -8.757 10.626 -0.049 1.00 50.10 H new ATOM 0 HB1 ALA B 17 -8.075 12.111 -1.870 1.00 52.13 H new ATOM 0 HB2 ALA B 17 -6.704 11.730 -0.801 1.00 52.13 H new ATOM 0 HB3 ALA B 17 -6.846 10.931 -2.385 1.00 52.13 H new ATOM 617 N ALA B 18 -8.751 8.792 -2.776 1.00 24.32 N ATOM 618 CA ALA B 18 -9.614 8.156 -3.757 1.00 14.51 C ATOM 619 C ALA B 18 -10.769 7.456 -3.035 1.00 4.32 C ATOM 620 O ALA B 18 -11.935 7.707 -3.333 1.00 23.01 O ATOM 621 CB ALA B 18 -8.791 7.191 -4.613 1.00 72.13 C ATOM 0 H ALA B 18 -7.762 8.561 -2.865 1.00 24.32 H new ATOM 0 HA ALA B 18 -10.045 8.899 -4.428 1.00 14.51 H new ATOM 0 HB1 ALA B 18 -9.439 6.714 -5.349 1.00 72.13 H new ATOM 0 HB2 ALA B 18 -8.003 7.742 -5.126 1.00 72.13 H new ATOM 0 HB3 ALA B 18 -8.344 6.429 -3.975 1.00 72.13 H new ATOM 627 N LEU B 19 -10.402 6.592 -2.100 1.00 44.44 N ATOM 628 CA LEU B 19 -11.392 5.854 -1.333 1.00 32.33 C ATOM 629 C LEU B 19 -12.400 6.835 -0.732 1.00 2.31 C ATOM 630 O LEU B 19 -13.608 6.652 -0.869 1.00 74.03 O ATOM 631 CB LEU B 19 -10.709 4.960 -0.296 1.00 21.50 C ATOM 632 CG LEU B 19 -10.934 5.339 1.169 1.00 60.42 C ATOM 633 CD1 LEU B 19 -12.400 5.151 1.565 1.00 11.41 C ATOM 634 CD2 LEU B 19 -9.987 4.564 2.087 1.00 41.13 C ATOM 0 H LEU B 19 -9.433 6.386 -1.856 1.00 44.44 H new ATOM 0 HA LEU B 19 -11.951 5.180 -1.981 1.00 32.33 H new ATOM 0 HB2 LEU B 19 -11.055 3.937 -0.443 1.00 21.50 H new ATOM 0 HB3 LEU B 19 -9.637 4.965 -0.491 1.00 21.50 H new ATOM 0 HG LEU B 19 -10.702 6.397 1.288 1.00 60.42 H new ATOM 0 HD11 LEU B 19 -12.533 5.427 2.611 1.00 11.41 H new ATOM 0 HD12 LEU B 19 -13.030 5.784 0.940 1.00 11.41 H new ATOM 0 HD13 LEU B 19 -12.683 4.108 1.427 1.00 11.41 H new ATOM 0 HD21 LEU B 19 -10.168 4.852 3.123 1.00 41.13 H new ATOM 0 HD22 LEU B 19 -10.163 3.494 1.972 1.00 41.13 H new ATOM 0 HD23 LEU B 19 -8.955 4.793 1.822 1.00 41.13 H new ATOM 646 N LYS B 20 -11.865 7.856 -0.077 1.00 73.22 N ATOM 647 CA LYS B 20 -12.702 8.867 0.547 1.00 13.12 C ATOM 648 C LYS B 20 -13.748 9.349 -0.461 1.00 23.20 C ATOM 649 O LYS B 20 -14.941 9.373 -0.161 1.00 3.45 O ATOM 650 CB LYS B 20 -11.842 9.991 1.128 1.00 52.22 C ATOM 651 CG LYS B 20 -12.390 10.457 2.478 1.00 41.10 C ATOM 652 CD LYS B 20 -12.785 11.934 2.429 1.00 5.43 C ATOM 653 CE LYS B 20 -11.629 12.826 2.888 1.00 4.45 C ATOM 654 NZ LYS B 20 -12.142 14.109 3.416 1.00 51.13 N ATOM 0 H LYS B 20 -10.862 8.004 0.035 1.00 73.22 H new ATOM 0 HA LYS B 20 -13.245 8.444 1.393 1.00 13.12 H new ATOM 0 HB2 LYS B 20 -10.816 9.644 1.248 1.00 52.22 H new ATOM 0 HB3 LYS B 20 -11.815 10.830 0.433 1.00 52.22 H new ATOM 0 HG2 LYS B 20 -13.256 9.854 2.751 1.00 41.10 H new ATOM 0 HG3 LYS B 20 -11.638 10.303 3.252 1.00 41.10 H new ATOM 0 HD2 LYS B 20 -13.076 12.203 1.413 1.00 5.43 H new ATOM 0 HD3 LYS B 20 -13.654 12.103 3.065 1.00 5.43 H new ATOM 0 HE2 LYS B 20 -11.051 12.315 3.658 1.00 4.45 H new ATOM 0 HE3 LYS B 20 -10.953 13.014 2.054 1.00 4.45 H new ATOM 0 HZ1 LYS B 20 -11.345 14.702 3.723 1.00 51.13 H new ATOM 0 HZ2 LYS B 20 -12.674 14.603 2.671 1.00 51.13 H new ATOM 0 HZ3 LYS B 20 -12.769 13.926 4.226 1.00 51.13 H new ATOM 668 N GLU B 21 -13.262 9.723 -1.636 1.00 13.21 N ATOM 669 CA GLU B 21 -14.139 10.203 -2.690 1.00 42.13 C ATOM 670 C GLU B 21 -14.385 9.099 -3.720 1.00 74.43 C ATOM 671 O GLU B 21 -15.532 8.792 -4.043 1.00 72.20 O ATOM 672 CB GLU B 21 -13.563 11.455 -3.355 1.00 0.42 C ATOM 673 CG GLU B 21 -12.230 11.146 -4.041 1.00 65.23 C ATOM 674 CD GLU B 21 -12.269 11.546 -5.518 1.00 51.24 C ATOM 675 OE1 GLU B 21 -12.919 12.573 -5.811 1.00 4.32 O ATOM 676 OE2 GLU B 21 -11.648 10.816 -6.319 1.00 13.35 O ATOM 0 H GLU B 21 -12.272 9.703 -1.881 1.00 13.21 H new ATOM 0 HA GLU B 21 -15.095 10.476 -2.244 1.00 42.13 H new ATOM 0 HB2 GLU B 21 -14.272 11.842 -4.087 1.00 0.42 H new ATOM 0 HB3 GLU B 21 -13.419 12.235 -2.607 1.00 0.42 H new ATOM 0 HG2 GLU B 21 -11.425 11.680 -3.537 1.00 65.23 H new ATOM 0 HG3 GLU B 21 -12.010 10.082 -3.954 1.00 65.23 H new