USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=1 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+ -156:sc= -0.0147 (180deg=-0.379) 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+ 180:sc= 0 (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 16.136 -1.582 3.626 1.00 11.00 N ATOM 2 CA GLU A 1 15.232 -0.538 4.074 1.00 43.05 C ATOM 3 C GLU A 1 14.215 -0.209 2.980 1.00 73.51 C ATOM 4 O GLU A 1 13.030 -0.032 3.261 1.00 23.32 O ATOM 5 CB GLU A 1 16.005 0.714 4.496 1.00 12.12 C ATOM 6 CG GLU A 1 16.739 0.485 5.820 1.00 71.10 C ATOM 7 CD GLU A 1 15.936 1.046 6.995 1.00 44.44 C ATOM 8 OE1 GLU A 1 14.877 0.454 7.295 1.00 24.24 O ATOM 9 OE2 GLU A 1 16.400 2.056 7.568 1.00 20.51 O ATOM 0 H1 GLU A 1 16.533 -2.075 4.451 1.00 11.00 H new ATOM 0 H2 GLU A 1 15.616 -2.261 3.034 1.00 11.00 H new ATOM 0 H3 GLU A 1 16.907 -1.159 3.071 1.00 11.00 H new ATOM 0 HA GLU A 1 14.692 -0.904 4.947 1.00 43.05 H new ATOM 0 HB2 GLU A 1 16.722 0.982 3.720 1.00 12.12 H new ATOM 0 HB3 GLU A 1 15.317 1.553 4.598 1.00 12.12 H new ATOM 0 HG2 GLU A 1 16.908 -0.582 5.967 1.00 71.10 H new ATOM 0 HG3 GLU A 1 17.719 0.961 5.784 1.00 71.10 H new ATOM 16 N ILE A 2 14.714 -0.140 1.754 1.00 72.25 N ATOM 17 CA ILE A 2 13.863 0.164 0.616 1.00 34.34 C ATOM 18 C ILE A 2 12.821 -0.945 0.455 1.00 21.44 C ATOM 19 O ILE A 2 11.762 -0.725 -0.131 1.00 20.13 O ATOM 20 CB ILE A 2 14.709 0.400 -0.637 1.00 75.21 C ATOM 21 CG1 ILE A 2 15.513 -0.851 -0.999 1.00 3.20 C ATOM 22 CG2 ILE A 2 15.605 1.629 -0.470 1.00 75.53 C ATOM 23 CD1 ILE A 2 14.876 -1.591 -2.176 1.00 24.54 C ATOM 0 H ILE A 2 15.696 -0.289 1.524 1.00 72.25 H new ATOM 0 HA ILE A 2 13.318 1.093 0.784 1.00 34.34 H new ATOM 0 HB ILE A 2 14.036 0.603 -1.470 1.00 75.21 H new ATOM 0 HG12 ILE A 2 16.535 -0.570 -1.252 1.00 3.20 H new ATOM 0 HG13 ILE A 2 15.569 -1.514 -0.136 1.00 3.20 H new ATOM 0 HG21 ILE A 2 16.196 1.774 -1.375 1.00 75.53 H new ATOM 0 HG22 ILE A 2 14.986 2.509 -0.295 1.00 75.53 H new ATOM 0 HG23 ILE A 2 16.272 1.480 0.379 1.00 75.53 H new ATOM 0 HD11 ILE A 2 15.467 -2.476 -2.412 1.00 24.54 H new ATOM 0 HD12 ILE A 2 13.862 -1.892 -1.911 1.00 24.54 H new ATOM 0 HD13 ILE A 2 14.844 -0.933 -3.045 1.00 24.54 H new ATOM 35 N ALA A 3 13.157 -2.111 0.984 1.00 15.43 N ATOM 36 CA ALA A 3 12.263 -3.255 0.905 1.00 2.33 C ATOM 37 C ALA A 3 11.074 -3.032 1.842 1.00 71.40 C ATOM 38 O ALA A 3 9.980 -3.535 1.592 1.00 73.21 O ATOM 39 CB ALA A 3 13.037 -4.532 1.240 1.00 42.44 C ATOM 0 H ALA A 3 14.036 -2.290 1.469 1.00 15.43 H new ATOM 0 HA ALA A 3 11.871 -3.367 -0.106 1.00 2.33 H new ATOM 0 HB1 ALA A 3 12.367 -5.390 1.181 1.00 42.44 H new ATOM 0 HB2 ALA A 3 13.853 -4.660 0.529 1.00 42.44 H new ATOM 0 HB3 ALA A 3 13.443 -4.457 2.249 1.00 42.44 H new ATOM 45 N ALA A 4 11.328 -2.276 2.900 1.00 12.42 N ATOM 46 CA ALA A 4 10.292 -1.981 3.875 1.00 43.21 C ATOM 47 C ALA A 4 9.331 -0.943 3.292 1.00 5.44 C ATOM 48 O ALA A 4 8.117 -1.056 3.453 1.00 4.53 O ATOM 49 CB ALA A 4 10.939 -1.509 5.180 1.00 72.54 C ATOM 0 H ALA A 4 12.236 -1.859 3.103 1.00 12.42 H new ATOM 0 HA ALA A 4 9.713 -2.876 4.103 1.00 43.21 H new ATOM 0 HB1 ALA A 4 10.162 -1.287 5.912 1.00 72.54 H new ATOM 0 HB2 ALA A 4 11.590 -2.293 5.568 1.00 72.54 H new ATOM 0 HB3 ALA A 4 11.526 -0.610 4.991 1.00 72.54 H new ATOM 55 N LEU A 5 9.911 0.045 2.625 1.00 74.12 N ATOM 56 CA LEU A 5 9.122 1.102 2.017 1.00 74.34 C ATOM 57 C LEU A 5 8.359 0.537 0.817 1.00 62.24 C ATOM 58 O LEU A 5 7.190 0.861 0.611 1.00 12.33 O ATOM 59 CB LEU A 5 10.006 2.302 1.674 1.00 63.22 C ATOM 60 CG LEU A 5 10.523 3.116 2.863 1.00 32.32 C ATOM 61 CD1 LEU A 5 9.415 3.347 3.892 1.00 32.25 C ATOM 62 CD2 LEU A 5 11.755 2.456 3.484 1.00 21.03 C ATOM 0 H LEU A 5 10.918 0.135 2.493 1.00 74.12 H new ATOM 0 HA LEU A 5 8.379 1.475 2.721 1.00 74.34 H new ATOM 0 HB2 LEU A 5 10.863 1.945 1.103 1.00 63.22 H new ATOM 0 HB3 LEU A 5 9.443 2.968 1.020 1.00 63.22 H new ATOM 0 HG LEU A 5 10.832 4.096 2.499 1.00 32.32 H new ATOM 0 HD11 LEU A 5 9.809 3.928 4.726 1.00 32.25 H new ATOM 0 HD12 LEU A 5 8.594 3.892 3.426 1.00 32.25 H new ATOM 0 HD13 LEU A 5 9.052 2.386 4.258 1.00 32.25 H new ATOM 0 HD21 LEU A 5 12.102 3.054 4.326 1.00 21.03 H new ATOM 0 HD22 LEU A 5 11.496 1.456 3.831 1.00 21.03 H new ATOM 0 HD23 LEU A 5 12.546 2.387 2.737 1.00 21.03 H new ATOM 74 N GLU A 6 9.051 -0.298 0.056 1.00 2.42 N ATOM 75 CA GLU A 6 8.454 -0.911 -1.118 1.00 12.13 C ATOM 76 C GLU A 6 7.256 -1.772 -0.715 1.00 75.23 C ATOM 77 O GLU A 6 6.296 -1.902 -1.474 1.00 63.02 O ATOM 78 CB GLU A 6 9.485 -1.735 -1.891 1.00 2.42 C ATOM 79 CG GLU A 6 8.933 -2.170 -3.250 1.00 41.42 C ATOM 80 CD GLU A 6 8.632 -3.670 -3.264 1.00 40.14 C ATOM 81 OE1 GLU A 6 9.475 -4.423 -2.730 1.00 71.30 O ATOM 82 OE2 GLU A 6 7.565 -4.030 -3.808 1.00 44.31 O ATOM 0 H GLU A 6 10.020 -0.564 0.230 1.00 2.42 H new ATOM 0 HA GLU A 6 8.102 -0.118 -1.778 1.00 12.13 H new ATOM 0 HB2 GLU A 6 10.392 -1.147 -2.034 1.00 2.42 H new ATOM 0 HB3 GLU A 6 9.763 -2.614 -1.309 1.00 2.42 H new ATOM 0 HG2 GLU A 6 8.024 -1.611 -3.473 1.00 41.42 H new ATOM 0 HG3 GLU A 6 9.654 -1.933 -4.032 1.00 41.42 H new ATOM 89 N LYS A 7 7.350 -2.340 0.478 1.00 72.23 N ATOM 90 CA LYS A 7 6.284 -3.187 0.990 1.00 4.50 C ATOM 91 C LYS A 7 5.062 -2.323 1.306 1.00 54.14 C ATOM 92 O LYS A 7 3.926 -2.776 1.167 1.00 65.34 O ATOM 93 CB LYS A 7 6.780 -4.009 2.181 1.00 13.22 C ATOM 94 CG LYS A 7 6.698 -5.508 1.884 1.00 3.22 C ATOM 95 CD LYS A 7 7.779 -6.278 2.646 1.00 22.23 C ATOM 96 CE LYS A 7 7.338 -7.717 2.919 1.00 61.05 C ATOM 97 NZ LYS A 7 8.120 -8.296 4.034 1.00 12.32 N ATOM 0 H LYS A 7 8.147 -2.231 1.105 1.00 72.23 H new ATOM 0 HA LYS A 7 5.977 -3.912 0.237 1.00 4.50 H new ATOM 0 HB2 LYS A 7 7.810 -3.736 2.412 1.00 13.22 H new ATOM 0 HB3 LYS A 7 6.183 -3.776 3.062 1.00 13.22 H new ATOM 0 HG2 LYS A 7 5.714 -5.884 2.163 1.00 3.22 H new ATOM 0 HG3 LYS A 7 6.812 -5.677 0.813 1.00 3.22 H new ATOM 0 HD2 LYS A 7 8.704 -6.281 2.069 1.00 22.23 H new ATOM 0 HD3 LYS A 7 7.993 -5.774 3.589 1.00 22.23 H new ATOM 0 HE2 LYS A 7 6.276 -7.738 3.163 1.00 61.05 H new ATOM 0 HE3 LYS A 7 7.471 -8.321 2.021 1.00 61.05 H new ATOM 0 HZ1 LYS A 7 7.808 -9.273 4.206 1.00 12.32 H new ATOM 0 HZ2 LYS A 7 9.130 -8.294 3.787 1.00 12.32 H new ATOM 0 HZ3 LYS A 7 7.972 -7.729 4.893 1.00 12.32 H new ATOM 111 N GLU A 8 5.334 -1.097 1.725 1.00 65.33 N ATOM 112 CA GLU A 8 4.269 -0.166 2.061 1.00 15.43 C ATOM 113 C GLU A 8 3.457 0.185 0.814 1.00 22.34 C ATOM 114 O GLU A 8 2.265 0.468 0.905 1.00 62.54 O ATOM 115 CB GLU A 8 4.832 1.094 2.723 1.00 42.15 C ATOM 116 CG GLU A 8 5.425 0.774 4.097 1.00 63.51 C ATOM 117 CD GLU A 8 4.721 1.573 5.196 1.00 14.11 C ATOM 118 OE1 GLU A 8 4.828 2.817 5.152 1.00 12.35 O ATOM 119 OE2 GLU A 8 4.092 0.919 6.057 1.00 70.21 O ATOM 0 H GLU A 8 6.277 -0.725 1.840 1.00 65.33 H new ATOM 0 HA GLU A 8 3.604 -0.648 2.778 1.00 15.43 H new ATOM 0 HB2 GLU A 8 5.599 1.532 2.085 1.00 42.15 H new ATOM 0 HB3 GLU A 8 4.042 1.838 2.828 1.00 42.15 H new ATOM 0 HG2 GLU A 8 5.329 -0.293 4.299 1.00 63.51 H new ATOM 0 HG3 GLU A 8 6.490 1.004 4.100 1.00 63.51 H new ATOM 126 N ILE A 9 4.137 0.154 -0.323 1.00 22.24 N ATOM 127 CA ILE A 9 3.493 0.466 -1.588 1.00 25.43 C ATOM 128 C ILE A 9 2.293 -0.461 -1.787 1.00 72.50 C ATOM 129 O ILE A 9 1.190 -0.002 -2.081 1.00 42.51 O ATOM 130 CB ILE A 9 4.508 0.413 -2.732 1.00 20.41 C ATOM 131 CG1 ILE A 9 5.656 1.397 -2.495 1.00 53.35 C ATOM 132 CG2 ILE A 9 3.824 0.647 -4.082 1.00 13.34 C ATOM 133 CD1 ILE A 9 6.739 1.244 -3.564 1.00 51.42 C ATOM 0 H ILE A 9 5.127 -0.082 -0.395 1.00 22.24 H new ATOM 0 HA ILE A 9 3.109 1.486 -1.579 1.00 25.43 H new ATOM 0 HB ILE A 9 4.941 -0.587 -2.757 1.00 20.41 H new ATOM 0 HG12 ILE A 9 5.273 2.417 -2.504 1.00 53.35 H new ATOM 0 HG13 ILE A 9 6.087 1.227 -1.508 1.00 53.35 H new ATOM 0 HG21 ILE A 9 4.567 0.604 -4.879 1.00 13.34 H new ATOM 0 HG22 ILE A 9 3.071 -0.124 -4.247 1.00 13.34 H new ATOM 0 HG23 ILE A 9 3.347 1.627 -4.083 1.00 13.34 H new ATOM 0 HD11 ILE A 9 7.543 1.955 -3.372 1.00 51.42 H new ATOM 0 HD12 ILE A 9 7.137 0.230 -3.536 1.00 51.42 H new ATOM 0 HD13 ILE A 9 6.310 1.438 -4.547 1.00 51.42 H new ATOM 145 N ALA A 10 2.548 -1.750 -1.620 1.00 53.50 N ATOM 146 CA ALA A 10 1.502 -2.747 -1.776 1.00 20.41 C ATOM 147 C ALA A 10 0.394 -2.482 -0.756 1.00 60.34 C ATOM 148 O ALA A 10 -0.761 -2.842 -0.981 1.00 0.12 O ATOM 149 CB ALA A 10 2.103 -4.146 -1.633 1.00 13.45 C ATOM 0 H ALA A 10 3.464 -2.128 -1.378 1.00 53.50 H new ATOM 0 HA ALA A 10 1.058 -2.683 -2.769 1.00 20.41 H new ATOM 0 HB1 ALA A 10 1.318 -4.893 -1.750 1.00 13.45 H new ATOM 0 HB2 ALA A 10 2.863 -4.295 -2.400 1.00 13.45 H new ATOM 0 HB3 ALA A 10 2.557 -4.248 -0.647 1.00 13.45 H new ATOM 155 N ALA A 11 0.783 -1.854 0.344 1.00 72.30 N ATOM 156 CA ALA A 11 -0.163 -1.537 1.399 1.00 43.41 C ATOM 157 C ALA A 11 -1.172 -0.508 0.882 1.00 14.31 C ATOM 158 O ALA A 11 -2.370 -0.783 0.825 1.00 12.22 O ATOM 159 CB ALA A 11 0.595 -1.040 2.633 1.00 62.51 C ATOM 0 H ALA A 11 1.741 -1.556 0.527 1.00 72.30 H new ATOM 0 HA ALA A 11 -0.720 -2.426 1.694 1.00 43.41 H new ATOM 0 HB1 ALA A 11 -0.115 -0.802 3.425 1.00 62.51 H new ATOM 0 HB2 ALA A 11 1.277 -1.817 2.979 1.00 62.51 H new ATOM 0 HB3 ALA A 11 1.164 -0.147 2.375 1.00 62.51 H new ATOM 165 N LEU A 12 -0.651 0.653 0.518 1.00 25.15 N ATOM 166 CA LEU A 12 -1.490 1.724 0.008 1.00 21.54 C ATOM 167 C LEU A 12 -2.227 1.236 -1.242 1.00 23.15 C ATOM 168 O LEU A 12 -3.341 1.676 -1.521 1.00 33.11 O ATOM 169 CB LEU A 12 -0.663 2.991 -0.222 1.00 52.33 C ATOM 170 CG LEU A 12 -0.059 3.632 1.028 1.00 45.34 C ATOM 171 CD1 LEU A 12 -1.063 3.636 2.183 1.00 14.32 C ATOM 172 CD2 LEU A 12 1.255 2.950 1.414 1.00 2.34 C ATOM 0 H LEU A 12 0.343 0.876 0.566 1.00 25.15 H new ATOM 0 HA LEU A 12 -2.249 1.996 0.742 1.00 21.54 H new ATOM 0 HB2 LEU A 12 0.147 2.752 -0.912 1.00 52.33 H new ATOM 0 HB3 LEU A 12 -1.295 3.729 -0.716 1.00 52.33 H new ATOM 0 HG LEU A 12 0.173 4.672 0.799 1.00 45.34 H new ATOM 0 HD11 LEU A 12 -0.608 4.097 3.059 1.00 14.32 H new ATOM 0 HD12 LEU A 12 -1.948 4.202 1.894 1.00 14.32 H new ATOM 0 HD13 LEU A 12 -1.349 2.611 2.420 1.00 14.32 H new ATOM 0 HD21 LEU A 12 1.663 3.425 2.306 1.00 2.34 H new ATOM 0 HD22 LEU A 12 1.071 1.895 1.617 1.00 2.34 H new ATOM 0 HD23 LEU A 12 1.968 3.043 0.595 1.00 2.34 H new ATOM 184 N GLU A 13 -1.574 0.334 -1.960 1.00 60.21 N ATOM 185 CA GLU A 13 -2.153 -0.218 -3.173 1.00 33.12 C ATOM 186 C GLU A 13 -3.348 -1.112 -2.832 1.00 0.44 C ATOM 187 O GLU A 13 -4.327 -1.155 -3.575 1.00 12.50 O ATOM 188 CB GLU A 13 -1.105 -0.988 -3.980 1.00 70.50 C ATOM 189 CG GLU A 13 -0.535 -0.123 -5.105 1.00 44.33 C ATOM 190 CD GLU A 13 -0.686 -0.816 -6.460 1.00 21.34 C ATOM 191 OE1 GLU A 13 -0.117 -1.921 -6.599 1.00 71.11 O ATOM 192 OE2 GLU A 13 -1.365 -0.226 -7.328 1.00 21.12 O ATOM 0 H GLU A 13 -0.650 -0.028 -1.725 1.00 60.21 H new ATOM 0 HA GLU A 13 -2.506 0.607 -3.792 1.00 33.12 H new ATOM 0 HB2 GLU A 13 -0.299 -1.311 -3.321 1.00 70.50 H new ATOM 0 HB3 GLU A 13 -1.554 -1.888 -4.400 1.00 70.50 H new ATOM 0 HG2 GLU A 13 -1.048 0.838 -5.125 1.00 44.33 H new ATOM 0 HG3 GLU A 13 0.518 0.082 -4.913 1.00 44.33 H new ATOM 199 N LYS A 14 -3.228 -1.802 -1.708 1.00 32.24 N ATOM 200 CA LYS A 14 -4.285 -2.692 -1.260 1.00 1.42 C ATOM 201 C LYS A 14 -5.488 -1.861 -0.810 1.00 72.41 C ATOM 202 O LYS A 14 -6.624 -2.333 -0.854 1.00 45.54 O ATOM 203 CB LYS A 14 -3.761 -3.648 -0.185 1.00 62.14 C ATOM 204 CG LYS A 14 -3.482 -5.032 -0.771 1.00 74.44 C ATOM 205 CD LYS A 14 -2.974 -5.992 0.307 1.00 75.45 C ATOM 206 CE LYS A 14 -3.751 -7.310 0.278 1.00 61.44 C ATOM 207 NZ LYS A 14 -3.302 -8.152 -0.854 1.00 22.32 N ATOM 0 H LYS A 14 -2.415 -1.763 -1.094 1.00 32.24 H new ATOM 0 HA LYS A 14 -4.623 -3.326 -2.080 1.00 1.42 H new ATOM 0 HB2 LYS A 14 -2.848 -3.244 0.252 1.00 62.14 H new ATOM 0 HB3 LYS A 14 -4.491 -3.731 0.620 1.00 62.14 H new ATOM 0 HG2 LYS A 14 -4.392 -5.431 -1.219 1.00 74.44 H new ATOM 0 HG3 LYS A 14 -2.743 -4.951 -1.568 1.00 74.44 H new ATOM 0 HD2 LYS A 14 -1.913 -6.188 0.154 1.00 75.45 H new ATOM 0 HD3 LYS A 14 -3.074 -5.528 1.288 1.00 75.45 H new ATOM 0 HE2 LYS A 14 -3.606 -7.845 1.217 1.00 61.44 H new ATOM 0 HE3 LYS A 14 -4.818 -7.108 0.188 1.00 61.44 H new ATOM 0 HZ1 LYS A 14 -3.839 -9.042 -0.859 1.00 22.32 H new ATOM 0 HZ2 LYS A 14 -3.462 -7.646 -1.748 1.00 22.32 H new ATOM 0 HZ3 LYS A 14 -2.288 -8.360 -0.751 1.00 22.32 H new ATOM 221 N GLU A 15 -5.198 -0.639 -0.389 1.00 72.33 N ATOM 222 CA GLU A 15 -6.243 0.262 0.068 1.00 2.14 C ATOM 223 C GLU A 15 -7.194 0.599 -1.082 1.00 1.42 C ATOM 224 O GLU A 15 -8.408 0.452 -0.952 1.00 11.32 O ATOM 225 CB GLU A 15 -5.645 1.533 0.674 1.00 4.43 C ATOM 226 CG GLU A 15 -5.751 1.515 2.201 1.00 20.10 C ATOM 227 CD GLU A 15 -7.085 2.104 2.664 1.00 5.51 C ATOM 228 OE1 GLU A 15 -8.043 1.311 2.789 1.00 32.53 O ATOM 229 OE2 GLU A 15 -7.117 3.335 2.882 1.00 11.32 O ATOM 0 H GLU A 15 -4.255 -0.251 -0.355 1.00 72.33 H new ATOM 0 HA GLU A 15 -6.812 -0.241 0.850 1.00 2.14 H new ATOM 0 HB2 GLU A 15 -4.599 1.623 0.380 1.00 4.43 H new ATOM 0 HB3 GLU A 15 -6.164 2.407 0.280 1.00 4.43 H new ATOM 0 HG2 GLU A 15 -5.656 0.492 2.564 1.00 20.10 H new ATOM 0 HG3 GLU A 15 -4.928 2.084 2.633 1.00 20.10 H new ATOM 236 N ILE A 16 -6.606 1.046 -2.182 1.00 33.30 N ATOM 237 CA ILE A 16 -7.386 1.405 -3.355 1.00 12.21 C ATOM 238 C ILE A 16 -7.984 0.138 -3.971 1.00 23.23 C ATOM 239 O ILE A 16 -9.032 0.191 -4.612 1.00 62.14 O ATOM 240 CB ILE A 16 -6.540 2.223 -4.331 1.00 45.41 C ATOM 241 CG1 ILE A 16 -5.482 1.349 -5.007 1.00 21.05 C ATOM 242 CG2 ILE A 16 -5.920 3.437 -3.635 1.00 42.22 C ATOM 243 CD1 ILE A 16 -4.797 2.101 -6.150 1.00 31.42 C ATOM 0 H ILE A 16 -5.599 1.168 -2.286 1.00 33.30 H new ATOM 0 HA ILE A 16 -8.220 2.049 -3.076 1.00 12.21 H new ATOM 0 HB ILE A 16 -7.195 2.601 -5.116 1.00 45.41 H new ATOM 0 HG12 ILE A 16 -4.738 1.040 -4.273 1.00 21.05 H new ATOM 0 HG13 ILE A 16 -5.947 0.441 -5.391 1.00 21.05 H new ATOM 0 HG21 ILE A 16 -5.323 4.002 -4.351 1.00 42.22 H new ATOM 0 HG22 ILE A 16 -6.712 4.074 -3.240 1.00 42.22 H new ATOM 0 HG23 ILE A 16 -5.283 3.101 -2.817 1.00 42.22 H new ATOM 0 HD11 ILE A 16 -4.050 1.457 -6.613 1.00 31.42 H new ATOM 0 HD12 ILE A 16 -5.540 2.387 -6.894 1.00 31.42 H new ATOM 0 HD13 ILE A 16 -4.312 2.995 -5.758 1.00 31.42 H new ATOM 255 N ALA A 17 -7.291 -0.970 -3.757 1.00 10.44 N ATOM 256 CA ALA A 17 -7.740 -2.248 -4.283 1.00 65.44 C ATOM 257 C ALA A 17 -9.128 -2.566 -3.723 1.00 41.05 C ATOM 258 O ALA A 17 -9.940 -3.202 -4.392 1.00 71.44 O ATOM 259 CB ALA A 17 -6.713 -3.329 -3.944 1.00 34.42 C ATOM 0 H ALA A 17 -6.421 -1.010 -3.226 1.00 10.44 H new ATOM 0 HA ALA A 17 -7.824 -2.208 -5.369 1.00 65.44 H new ATOM 0 HB1 ALA A 17 -7.050 -4.288 -4.339 1.00 34.42 H new ATOM 0 HB2 ALA A 17 -5.752 -3.071 -4.389 1.00 34.42 H new ATOM 0 HB3 ALA A 17 -6.604 -3.400 -2.862 1.00 34.42 H new ATOM 265 N ALA A 18 -9.358 -2.108 -2.501 1.00 5.24 N ATOM 266 CA ALA A 18 -10.633 -2.335 -1.844 1.00 10.34 C ATOM 267 C ALA A 18 -11.696 -1.437 -2.479 1.00 61.03 C ATOM 268 O ALA A 18 -12.796 -1.894 -2.786 1.00 44.54 O ATOM 269 CB ALA A 18 -10.484 -2.090 -0.341 1.00 2.15 C ATOM 0 H ALA A 18 -8.682 -1.580 -1.949 1.00 5.24 H new ATOM 0 HA ALA A 18 -10.954 -3.368 -1.975 1.00 10.34 H new ATOM 0 HB1 ALA A 18 -11.441 -2.260 0.152 1.00 2.15 H new ATOM 0 HB2 ALA A 18 -9.739 -2.773 0.067 1.00 2.15 H new ATOM 0 HB3 ALA A 18 -10.166 -1.062 -0.170 1.00 2.15 H new ATOM 275 N LEU A 19 -11.331 -0.176 -2.656 1.00 22.10 N ATOM 276 CA LEU A 19 -12.240 0.791 -3.248 1.00 35.22 C ATOM 277 C LEU A 19 -12.694 0.283 -4.619 1.00 31.03 C ATOM 278 O LEU A 19 -13.888 0.109 -4.856 1.00 72.03 O ATOM 279 CB LEU A 19 -11.596 2.178 -3.289 1.00 14.40 C ATOM 280 CG LEU A 19 -12.374 3.257 -4.045 1.00 51.12 C ATOM 281 CD1 LEU A 19 -12.152 3.138 -5.553 1.00 32.25 C ATOM 282 CD2 LEU A 19 -13.859 3.219 -3.679 1.00 62.33 C ATOM 0 H LEU A 19 -10.418 0.199 -2.400 1.00 22.10 H new ATOM 0 HA LEU A 19 -13.134 0.899 -2.634 1.00 35.22 H new ATOM 0 HB2 LEU A 19 -11.446 2.517 -2.264 1.00 14.40 H new ATOM 0 HB3 LEU A 19 -10.609 2.085 -3.742 1.00 14.40 H new ATOM 0 HG LEU A 19 -11.992 4.231 -3.740 1.00 51.12 H new ATOM 0 HD11 LEU A 19 -12.716 3.917 -6.066 1.00 32.25 H new ATOM 0 HD12 LEU A 19 -11.091 3.253 -5.775 1.00 32.25 H new ATOM 0 HD13 LEU A 19 -12.490 2.160 -5.895 1.00 32.25 H new ATOM 0 HD21 LEU A 19 -14.389 3.996 -4.230 1.00 62.33 H new ATOM 0 HD22 LEU A 19 -14.273 2.244 -3.937 1.00 62.33 H new ATOM 0 HD23 LEU A 19 -13.974 3.390 -2.609 1.00 62.33 H new ATOM 294 N GLU A 20 -11.716 0.061 -5.486 1.00 53.14 N ATOM 295 CA GLU A 20 -12.000 -0.422 -6.826 1.00 61.45 C ATOM 296 C GLU A 20 -12.848 -1.694 -6.763 1.00 14.00 C ATOM 297 O GLU A 20 -13.776 -1.865 -7.552 1.00 52.31 O ATOM 298 CB GLU A 20 -10.708 -0.664 -7.607 1.00 25.02 C ATOM 299 CG GLU A 20 -10.993 -0.837 -9.100 1.00 62.11 C ATOM 300 CD GLU A 20 -9.862 -1.602 -9.790 1.00 41.33 C ATOM 301 OE1 GLU A 20 -8.695 -1.349 -9.418 1.00 61.35 O ATOM 302 OE2 GLU A 20 -10.188 -2.425 -10.673 1.00 64.33 O ATOM 0 H GLU A 20 -10.727 0.207 -5.286 1.00 53.14 H new ATOM 0 HA GLU A 20 -12.567 0.344 -7.354 1.00 61.45 H new ATOM 0 HB2 GLU A 20 -10.027 0.174 -7.458 1.00 25.02 H new ATOM 0 HB3 GLU A 20 -10.208 -1.553 -7.223 1.00 25.02 H new ATOM 0 HG2 GLU A 20 -11.933 -1.372 -9.235 1.00 62.11 H new ATOM 0 HG3 GLU A 20 -11.113 0.141 -9.567 1.00 62.11 H new ATOM 309 N LYS A 21 -12.500 -2.554 -5.817 1.00 1.14 N ATOM 310 CA LYS A 21 -13.217 -3.805 -5.641 1.00 20.11 C ATOM 311 C LYS A 21 -13.894 -3.811 -4.269 1.00 44.43 C ATOM 312 O LYS A 21 -15.098 -4.035 -4.167 1.00 34.41 O ATOM 313 CB LYS A 21 -12.284 -4.995 -5.872 1.00 10.43 C ATOM 314 CG LYS A 21 -13.078 -6.257 -6.214 1.00 64.05 C ATOM 315 CD LYS A 21 -13.093 -6.502 -7.724 1.00 74.20 C ATOM 316 CE LYS A 21 -14.327 -7.309 -8.135 1.00 2.25 C ATOM 317 NZ LYS A 21 -14.683 -7.029 -9.545 1.00 4.53 N ATOM 0 H LYS A 21 -11.730 -2.409 -5.164 1.00 1.14 H new ATOM 0 HA LYS A 21 -14.006 -3.900 -6.387 1.00 20.11 H new ATOM 0 HB2 LYS A 21 -11.591 -4.766 -6.682 1.00 10.43 H new ATOM 0 HB3 LYS A 21 -11.684 -5.170 -4.979 1.00 10.43 H new ATOM 0 HG2 LYS A 21 -12.639 -7.116 -5.707 1.00 64.05 H new ATOM 0 HG3 LYS A 21 -14.100 -6.159 -5.848 1.00 64.05 H new ATOM 0 HD2 LYS A 21 -13.085 -5.548 -8.251 1.00 74.20 H new ATOM 0 HD3 LYS A 21 -12.190 -7.036 -8.019 1.00 74.20 H new ATOM 0 HE2 LYS A 21 -14.132 -8.374 -8.007 1.00 2.25 H new ATOM 0 HE3 LYS A 21 -15.166 -7.059 -7.485 1.00 2.25 H new ATOM 0 HZ1 LYS A 21 -15.522 -7.584 -9.808 1.00 4.53 H new ATOM 0 HZ2 LYS A 21 -14.889 -6.016 -9.656 1.00 4.53 H new ATOM 0 HZ3 LYS A 21 -13.888 -7.290 -10.162 1.00 4.53 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 16.475 4.301 -3.685 1.00 64.21 N ATOM 333 CA LYS B 1 16.427 5.456 -2.803 1.00 34.42 C ATOM 334 C LYS B 1 15.194 5.351 -1.903 1.00 1.10 C ATOM 335 O LYS B 1 14.063 5.376 -2.387 1.00 12.33 O ATOM 336 CB LYS B 1 16.489 6.752 -3.614 1.00 61.02 C ATOM 337 CG LYS B 1 17.727 7.571 -3.242 1.00 63.30 C ATOM 338 CD LYS B 1 17.706 8.938 -3.929 1.00 63.20 C ATOM 339 CE LYS B 1 17.524 10.062 -2.908 1.00 70.20 C ATOM 340 NZ LYS B 1 16.538 11.052 -3.396 1.00 32.23 N ATOM 0 H1 LYS B 1 17.312 4.368 -4.299 1.00 64.21 H new ATOM 0 H2 LYS B 1 16.531 3.432 -3.116 1.00 64.21 H new ATOM 0 H3 LYS B 1 15.616 4.276 -4.271 1.00 64.21 H new ATOM 0 HA LYS B 1 17.299 5.475 -2.150 1.00 34.42 H new ATOM 0 HB2 LYS B 1 16.509 6.519 -4.679 1.00 61.02 H new ATOM 0 HB3 LYS B 1 15.590 7.342 -3.434 1.00 61.02 H new ATOM 0 HG2 LYS B 1 17.768 7.704 -2.161 1.00 63.30 H new ATOM 0 HG3 LYS B 1 18.627 7.028 -3.531 1.00 63.30 H new ATOM 0 HD2 LYS B 1 18.636 9.087 -4.478 1.00 63.20 H new ATOM 0 HD3 LYS B 1 16.897 8.970 -4.658 1.00 63.20 H new ATOM 0 HE2 LYS B 1 17.191 9.647 -1.957 1.00 70.20 H new ATOM 0 HE3 LYS B 1 18.480 10.552 -2.724 1.00 70.20 H new ATOM 0 HZ1 LYS B 1 16.427 11.808 -2.690 1.00 32.23 H new ATOM 0 HZ2 LYS B 1 16.871 11.461 -4.292 1.00 32.23 H new ATOM 0 HZ3 LYS B 1 15.622 10.584 -3.549 1.00 32.23 H new ATOM 354 N ILE B 2 15.455 5.238 -0.609 1.00 42.14 N ATOM 355 CA ILE B 2 14.381 5.130 0.364 1.00 42.33 C ATOM 356 C ILE B 2 13.372 6.256 0.130 1.00 43.25 C ATOM 357 O ILE B 2 12.177 6.083 0.366 1.00 2.44 O ATOM 358 CB ILE B 2 14.946 5.097 1.785 1.00 3.54 C ATOM 359 CG1 ILE B 2 15.840 3.872 1.991 1.00 41.15 C ATOM 360 CG2 ILE B 2 13.825 5.169 2.823 1.00 45.20 C ATOM 361 CD1 ILE B 2 16.834 4.104 3.131 1.00 24.53 C ATOM 0 H ILE B 2 16.394 5.219 -0.212 1.00 42.14 H new ATOM 0 HA ILE B 2 13.845 4.189 0.237 1.00 42.33 H new ATOM 0 HB ILE B 2 15.571 5.979 1.925 1.00 3.54 H new ATOM 0 HG12 ILE B 2 15.224 3.001 2.213 1.00 41.15 H new ATOM 0 HG13 ILE B 2 16.381 3.654 1.071 1.00 41.15 H new ATOM 0 HG21 ILE B 2 14.254 5.144 3.825 1.00 45.20 H new ATOM 0 HG22 ILE B 2 13.266 6.095 2.691 1.00 45.20 H new ATOM 0 HG23 ILE B 2 13.155 4.319 2.694 1.00 45.20 H new ATOM 0 HD11 ILE B 2 17.457 3.218 3.256 1.00 24.53 H new ATOM 0 HD12 ILE B 2 17.465 4.961 2.895 1.00 24.53 H new ATOM 0 HD13 ILE B 2 16.289 4.298 4.055 1.00 24.53 H new ATOM 373 N ALA B 3 13.889 7.385 -0.331 1.00 21.04 N ATOM 374 CA ALA B 3 13.049 8.540 -0.601 1.00 40.43 C ATOM 375 C ALA B 3 12.160 8.247 -1.810 1.00 70.33 C ATOM 376 O ALA B 3 11.023 8.713 -1.877 1.00 44.21 O ATOM 377 CB ALA B 3 13.928 9.774 -0.808 1.00 11.13 C ATOM 0 H ALA B 3 14.881 7.525 -0.525 1.00 21.04 H new ATOM 0 HA ALA B 3 12.395 8.745 0.246 1.00 40.43 H new ATOM 0 HB1 ALA B 3 13.298 10.640 -1.010 1.00 11.13 H new ATOM 0 HB2 ALA B 3 14.517 9.956 0.091 1.00 11.13 H new ATOM 0 HB3 ALA B 3 14.597 9.607 -1.652 1.00 11.13 H new ATOM 383 N ALA B 4 12.710 7.475 -2.736 1.00 23.31 N ATOM 384 CA ALA B 4 11.980 7.115 -3.939 1.00 23.44 C ATOM 385 C ALA B 4 10.745 6.297 -3.556 1.00 22.54 C ATOM 386 O ALA B 4 9.662 6.512 -4.097 1.00 43.24 O ATOM 387 CB ALA B 4 12.908 6.359 -4.892 1.00 20.14 C ATOM 0 H ALA B 4 13.652 7.089 -2.677 1.00 23.31 H new ATOM 0 HA ALA B 4 11.635 8.008 -4.460 1.00 23.44 H new ATOM 0 HB1 ALA B 4 12.360 6.089 -5.795 1.00 20.14 H new ATOM 0 HB2 ALA B 4 13.753 6.994 -5.157 1.00 20.14 H new ATOM 0 HB3 ALA B 4 13.272 5.455 -4.404 1.00 20.14 H new ATOM 393 N LEU B 5 10.951 5.375 -2.627 1.00 21.22 N ATOM 394 CA LEU B 5 9.867 4.524 -2.165 1.00 32.25 C ATOM 395 C LEU B 5 8.912 5.346 -1.299 1.00 61.13 C ATOM 396 O LEU B 5 7.695 5.236 -1.435 1.00 64.45 O ATOM 397 CB LEU B 5 10.423 3.284 -1.462 1.00 10.23 C ATOM 398 CG LEU B 5 11.308 2.370 -2.313 1.00 32.21 C ATOM 399 CD1 LEU B 5 10.666 2.097 -3.674 1.00 72.55 C ATOM 400 CD2 LEU B 5 12.719 2.945 -2.450 1.00 31.54 C ATOM 0 H LEU B 5 11.852 5.199 -2.182 1.00 21.22 H new ATOM 0 HA LEU B 5 9.289 4.151 -3.010 1.00 32.25 H new ATOM 0 HB2 LEU B 5 10.998 3.610 -0.595 1.00 10.23 H new ATOM 0 HB3 LEU B 5 9.585 2.697 -1.086 1.00 10.23 H new ATOM 0 HG LEU B 5 11.399 1.411 -1.802 1.00 32.21 H new ATOM 0 HD11 LEU B 5 11.315 1.445 -4.258 1.00 72.55 H new ATOM 0 HD12 LEU B 5 9.700 1.613 -3.530 1.00 72.55 H new ATOM 0 HD13 LEU B 5 10.524 3.038 -4.205 1.00 72.55 H new ATOM 0 HD21 LEU B 5 13.327 2.276 -3.059 1.00 31.54 H new ATOM 0 HD22 LEU B 5 12.668 3.924 -2.926 1.00 31.54 H new ATOM 0 HD23 LEU B 5 13.169 3.045 -1.462 1.00 31.54 H new ATOM 412 N LYS B 6 9.500 6.151 -0.426 1.00 34.44 N ATOM 413 CA LYS B 6 8.717 6.991 0.463 1.00 51.03 C ATOM 414 C LYS B 6 7.725 7.814 -0.363 1.00 52.23 C ATOM 415 O LYS B 6 6.570 7.975 0.029 1.00 3.43 O ATOM 416 CB LYS B 6 9.634 7.839 1.347 1.00 22.54 C ATOM 417 CG LYS B 6 8.884 8.365 2.572 1.00 32.32 C ATOM 418 CD LYS B 6 9.844 8.617 3.735 1.00 42.52 C ATOM 419 CE LYS B 6 9.834 10.092 4.144 1.00 23.02 C ATOM 420 NZ LYS B 6 9.040 10.283 5.378 1.00 3.10 N ATOM 0 H LYS B 6 10.510 6.239 -0.316 1.00 34.44 H new ATOM 0 HA LYS B 6 8.131 6.378 1.148 1.00 51.03 H new ATOM 0 HB2 LYS B 6 10.488 7.243 1.668 1.00 22.54 H new ATOM 0 HB3 LYS B 6 10.028 8.676 0.771 1.00 22.54 H new ATOM 0 HG2 LYS B 6 8.366 9.289 2.317 1.00 32.32 H new ATOM 0 HG3 LYS B 6 8.123 7.646 2.873 1.00 32.32 H new ATOM 0 HD2 LYS B 6 9.560 7.998 4.586 1.00 42.52 H new ATOM 0 HD3 LYS B 6 10.853 8.322 3.449 1.00 42.52 H new ATOM 0 HE2 LYS B 6 10.855 10.438 4.305 1.00 23.02 H new ATOM 0 HE3 LYS B 6 9.416 10.696 3.339 1.00 23.02 H new ATOM 0 HZ1 LYS B 6 9.044 11.289 5.641 1.00 3.10 H new ATOM 0 HZ2 LYS B 6 8.061 9.972 5.213 1.00 3.10 H new ATOM 0 HZ3 LYS B 6 9.456 9.722 6.149 1.00 3.10 H new ATOM 434 N GLU B 7 8.213 8.312 -1.490 1.00 52.43 N ATOM 435 CA GLU B 7 7.384 9.114 -2.373 1.00 64.30 C ATOM 436 C GLU B 7 6.302 8.246 -3.018 1.00 63.21 C ATOM 437 O GLU B 7 5.166 8.688 -3.190 1.00 14.42 O ATOM 438 CB GLU B 7 8.233 9.813 -3.436 1.00 73.22 C ATOM 439 CG GLU B 7 7.937 11.314 -3.475 1.00 73.33 C ATOM 440 CD GLU B 7 8.964 12.097 -2.657 1.00 25.11 C ATOM 441 OE1 GLU B 7 9.283 11.625 -1.544 1.00 72.34 O ATOM 442 OE2 GLU B 7 9.410 13.150 -3.163 1.00 62.12 O ATOM 0 H GLU B 7 9.171 8.176 -1.811 1.00 52.43 H new ATOM 0 HA GLU B 7 6.896 9.887 -1.779 1.00 64.30 H new ATOM 0 HB2 GLU B 7 9.290 9.653 -3.225 1.00 73.22 H new ATOM 0 HB3 GLU B 7 8.033 9.374 -4.413 1.00 73.22 H new ATOM 0 HG2 GLU B 7 7.947 11.663 -4.507 1.00 73.33 H new ATOM 0 HG3 GLU B 7 6.937 11.501 -3.084 1.00 73.33 H new ATOM 449 N LYS B 8 6.692 7.027 -3.360 1.00 24.24 N ATOM 450 CA LYS B 8 5.769 6.093 -3.983 1.00 3.14 C ATOM 451 C LYS B 8 4.524 5.950 -3.105 1.00 10.14 C ATOM 452 O LYS B 8 3.403 6.113 -3.582 1.00 33.12 O ATOM 453 CB LYS B 8 6.469 4.765 -4.279 1.00 4.30 C ATOM 454 CG LYS B 8 7.063 4.760 -5.689 1.00 31.21 C ATOM 455 CD LYS B 8 6.132 4.049 -6.673 1.00 22.34 C ATOM 456 CE LYS B 8 6.176 4.717 -8.049 1.00 44.15 C ATOM 457 NZ LYS B 8 6.548 3.735 -9.091 1.00 30.03 N ATOM 0 H LYS B 8 7.635 6.664 -3.218 1.00 24.24 H new ATOM 0 HA LYS B 8 5.436 6.473 -4.949 1.00 3.14 H new ATOM 0 HB2 LYS B 8 7.259 4.595 -3.547 1.00 4.30 H new ATOM 0 HB3 LYS B 8 5.758 3.945 -4.177 1.00 4.30 H new ATOM 0 HG2 LYS B 8 7.233 5.785 -6.019 1.00 31.21 H new ATOM 0 HG3 LYS B 8 8.033 4.263 -5.677 1.00 31.21 H new ATOM 0 HD2 LYS B 8 6.423 3.002 -6.763 1.00 22.34 H new ATOM 0 HD3 LYS B 8 5.112 4.064 -6.290 1.00 22.34 H new ATOM 0 HE2 LYS B 8 5.203 5.150 -8.280 1.00 44.15 H new ATOM 0 HE3 LYS B 8 6.896 5.536 -8.039 1.00 44.15 H new ATOM 0 HZ1 LYS B 8 6.573 4.205 -10.018 1.00 30.03 H new ATOM 0 HZ2 LYS B 8 7.486 3.341 -8.877 1.00 30.03 H new ATOM 0 HZ3 LYS B 8 5.846 2.968 -9.111 1.00 30.03 H new ATOM 471 N ILE B 9 4.765 5.647 -1.839 1.00 11.20 N ATOM 472 CA ILE B 9 3.678 5.480 -0.889 1.00 74.43 C ATOM 473 C ILE B 9 2.937 6.808 -0.730 1.00 21.40 C ATOM 474 O ILE B 9 1.731 6.826 -0.486 1.00 5.10 O ATOM 475 CB ILE B 9 4.200 4.906 0.429 1.00 15.21 C ATOM 476 CG1 ILE B 9 5.259 5.822 1.045 1.00 22.25 C ATOM 477 CG2 ILE B 9 4.718 3.478 0.238 1.00 73.14 C ATOM 478 CD1 ILE B 9 5.616 5.371 2.463 1.00 3.04 C ATOM 0 H ILE B 9 5.697 5.513 -1.448 1.00 11.20 H new ATOM 0 HA ILE B 9 2.956 4.754 -1.262 1.00 74.43 H new ATOM 0 HB ILE B 9 3.369 4.856 1.133 1.00 15.21 H new ATOM 0 HG12 ILE B 9 6.154 5.819 0.423 1.00 22.25 H new ATOM 0 HG13 ILE B 9 4.890 6.847 1.068 1.00 22.25 H new ATOM 0 HG21 ILE B 9 5.083 3.093 1.190 1.00 73.14 H new ATOM 0 HG22 ILE B 9 3.909 2.843 -0.124 1.00 73.14 H new ATOM 0 HG23 ILE B 9 5.531 3.480 -0.488 1.00 73.14 H new ATOM 0 HD11 ILE B 9 6.371 6.039 2.878 1.00 3.04 H new ATOM 0 HD12 ILE B 9 4.724 5.398 3.089 1.00 3.04 H new ATOM 0 HD13 ILE B 9 6.008 4.354 2.434 1.00 3.04 H new ATOM 490 N ALA B 10 3.689 7.890 -0.875 1.00 31.31 N ATOM 491 CA ALA B 10 3.119 9.220 -0.751 1.00 71.42 C ATOM 492 C ALA B 10 2.171 9.476 -1.925 1.00 1.12 C ATOM 493 O ALA B 10 1.242 10.276 -1.815 1.00 13.01 O ATOM 494 CB ALA B 10 4.244 10.253 -0.673 1.00 23.34 C ATOM 0 H ALA B 10 4.689 7.872 -1.077 1.00 31.31 H new ATOM 0 HA ALA B 10 2.537 9.304 0.167 1.00 71.42 H new ATOM 0 HB1 ALA B 10 3.816 11.251 -0.580 1.00 23.34 H new ATOM 0 HB2 ALA B 10 4.870 10.044 0.195 1.00 23.34 H new ATOM 0 HB3 ALA B 10 4.849 10.201 -1.578 1.00 23.34 H new ATOM 500 N ALA B 11 2.439 8.783 -3.022 1.00 23.13 N ATOM 501 CA ALA B 11 1.624 8.926 -4.216 1.00 74.24 C ATOM 502 C ALA B 11 0.245 8.311 -3.962 1.00 20.25 C ATOM 503 O ALA B 11 -0.777 8.954 -4.193 1.00 51.14 O ATOM 504 CB ALA B 11 2.339 8.282 -5.404 1.00 11.11 C ATOM 0 H ALA B 11 3.210 8.121 -3.109 1.00 23.13 H new ATOM 0 HA ALA B 11 1.478 9.979 -4.457 1.00 74.24 H new ATOM 0 HB1 ALA B 11 1.727 8.390 -6.299 1.00 11.11 H new ATOM 0 HB2 ALA B 11 3.300 8.773 -5.560 1.00 11.11 H new ATOM 0 HB3 ALA B 11 2.501 7.223 -5.201 1.00 11.11 H new ATOM 510 N LEU B 12 0.263 7.073 -3.491 1.00 12.34 N ATOM 511 CA LEU B 12 -0.972 6.364 -3.203 1.00 32.42 C ATOM 512 C LEU B 12 -1.680 7.038 -2.027 1.00 71.52 C ATOM 513 O LEU B 12 -2.909 7.081 -1.979 1.00 35.22 O ATOM 514 CB LEU B 12 -0.697 4.875 -2.984 1.00 14.42 C ATOM 515 CG LEU B 12 -0.221 4.092 -4.210 1.00 61.32 C ATOM 516 CD1 LEU B 12 -0.826 4.664 -5.494 1.00 22.20 C ATOM 517 CD2 LEU B 12 1.307 4.041 -4.270 1.00 52.22 C ATOM 0 H LEU B 12 1.113 6.543 -3.302 1.00 12.34 H new ATOM 0 HA LEU B 12 -1.649 6.417 -4.056 1.00 32.42 H new ATOM 0 HB2 LEU B 12 0.054 4.776 -2.201 1.00 14.42 H new ATOM 0 HB3 LEU B 12 -1.609 4.409 -2.612 1.00 14.42 H new ATOM 0 HG LEU B 12 -0.573 3.065 -4.117 1.00 61.32 H new ATOM 0 HD11 LEU B 12 -0.472 4.090 -6.350 1.00 22.20 H new ATOM 0 HD12 LEU B 12 -1.913 4.605 -5.442 1.00 22.20 H new ATOM 0 HD13 LEU B 12 -0.524 5.705 -5.606 1.00 22.20 H new ATOM 0 HD21 LEU B 12 1.618 3.479 -5.151 1.00 52.22 H new ATOM 0 HD22 LEU B 12 1.703 5.055 -4.328 1.00 52.22 H new ATOM 0 HD23 LEU B 12 1.690 3.553 -3.374 1.00 52.22 H new ATOM 529 N LYS B 13 -0.875 7.548 -1.106 1.00 22.51 N ATOM 530 CA LYS B 13 -1.410 8.218 0.067 1.00 1.13 C ATOM 531 C LYS B 13 -2.418 9.281 -0.374 1.00 74.01 C ATOM 532 O LYS B 13 -3.366 9.580 0.351 1.00 22.21 O ATOM 533 CB LYS B 13 -0.275 8.768 0.933 1.00 61.03 C ATOM 534 CG LYS B 13 -0.789 9.178 2.314 1.00 14.02 C ATOM 535 CD LYS B 13 0.090 8.593 3.422 1.00 30.40 C ATOM 536 CE LYS B 13 1.430 9.327 3.502 1.00 54.11 C ATOM 537 NZ LYS B 13 1.722 9.721 4.899 1.00 3.22 N ATOM 0 H LYS B 13 0.143 7.511 -1.149 1.00 22.51 H new ATOM 0 HA LYS B 13 -1.948 7.511 0.698 1.00 1.13 H new ATOM 0 HB2 LYS B 13 0.504 8.013 1.040 1.00 61.03 H new ATOM 0 HB3 LYS B 13 0.180 9.627 0.440 1.00 61.03 H new ATOM 0 HG2 LYS B 13 -0.804 10.265 2.392 1.00 14.02 H new ATOM 0 HG3 LYS B 13 -1.816 8.835 2.440 1.00 14.02 H new ATOM 0 HD2 LYS B 13 -0.427 8.667 4.379 1.00 30.40 H new ATOM 0 HD3 LYS B 13 0.262 7.533 3.234 1.00 30.40 H new ATOM 0 HE2 LYS B 13 2.226 8.685 3.125 1.00 54.11 H new ATOM 0 HE3 LYS B 13 1.405 10.212 2.866 1.00 54.11 H new ATOM 0 HZ1 LYS B 13 2.635 10.218 4.936 1.00 3.22 H new ATOM 0 HZ2 LYS B 13 0.971 10.351 5.246 1.00 3.22 H new ATOM 0 HZ3 LYS B 13 1.766 8.871 5.497 1.00 3.22 H new ATOM 551 N GLU B 14 -2.179 9.822 -1.559 1.00 72.24 N ATOM 552 CA GLU B 14 -3.056 10.845 -2.105 1.00 3.13 C ATOM 553 C GLU B 14 -4.340 10.212 -2.644 1.00 43.24 C ATOM 554 O GLU B 14 -5.398 10.840 -2.630 1.00 72.14 O ATOM 555 CB GLU B 14 -2.344 11.653 -3.193 1.00 52.25 C ATOM 556 CG GLU B 14 -3.215 12.816 -3.670 1.00 50.41 C ATOM 557 CD GLU B 14 -4.110 12.389 -4.836 1.00 72.24 C ATOM 558 OE1 GLU B 14 -3.609 11.620 -5.683 1.00 33.00 O ATOM 559 OE2 GLU B 14 -5.275 12.842 -4.852 1.00 4.12 O ATOM 0 H GLU B 14 -1.391 9.572 -2.157 1.00 72.24 H new ATOM 0 HA GLU B 14 -3.323 11.533 -1.303 1.00 3.13 H new ATOM 0 HB2 GLU B 14 -1.399 12.036 -2.807 1.00 52.25 H new ATOM 0 HB3 GLU B 14 -2.105 11.004 -4.035 1.00 52.25 H new ATOM 0 HG2 GLU B 14 -3.832 13.175 -2.846 1.00 50.41 H new ATOM 0 HG3 GLU B 14 -2.581 13.647 -3.979 1.00 50.41 H new ATOM 566 N LYS B 15 -4.206 8.978 -3.104 1.00 31.22 N ATOM 567 CA LYS B 15 -5.343 8.254 -3.646 1.00 33.12 C ATOM 568 C LYS B 15 -6.244 7.795 -2.498 1.00 34.02 C ATOM 569 O LYS B 15 -7.441 8.082 -2.491 1.00 14.45 O ATOM 570 CB LYS B 15 -4.871 7.113 -4.550 1.00 5.33 C ATOM 571 CG LYS B 15 -4.635 7.608 -5.979 1.00 50.31 C ATOM 572 CD LYS B 15 -3.838 6.583 -6.789 1.00 22.52 C ATOM 573 CE LYS B 15 -4.632 6.111 -8.009 1.00 42.31 C ATOM 574 NZ LYS B 15 -4.092 6.720 -9.245 1.00 62.10 N ATOM 0 H LYS B 15 -3.327 8.460 -3.113 1.00 31.22 H new ATOM 0 HA LYS B 15 -5.942 8.907 -4.281 1.00 33.12 H new ATOM 0 HB2 LYS B 15 -3.950 6.686 -4.152 1.00 5.33 H new ATOM 0 HB3 LYS B 15 -5.615 6.317 -4.555 1.00 5.33 H new ATOM 0 HG2 LYS B 15 -5.592 7.796 -6.465 1.00 50.31 H new ATOM 0 HG3 LYS B 15 -4.097 8.556 -5.955 1.00 50.31 H new ATOM 0 HD2 LYS B 15 -2.895 7.024 -7.113 1.00 22.52 H new ATOM 0 HD3 LYS B 15 -3.591 5.729 -6.159 1.00 22.52 H new ATOM 0 HE2 LYS B 15 -4.587 5.024 -8.082 1.00 42.31 H new ATOM 0 HE3 LYS B 15 -5.682 6.379 -7.893 1.00 42.31 H new ATOM 0 HZ1 LYS B 15 -4.642 6.390 -10.064 1.00 62.10 H new ATOM 0 HZ2 LYS B 15 -4.158 7.756 -9.179 1.00 62.10 H new ATOM 0 HZ3 LYS B 15 -3.096 6.443 -9.362 1.00 62.10 H new ATOM 588 N ILE B 16 -5.635 7.090 -1.556 1.00 74.22 N ATOM 589 CA ILE B 16 -6.368 6.589 -0.405 1.00 23.35 C ATOM 590 C ILE B 16 -7.015 7.762 0.332 1.00 43.10 C ATOM 591 O ILE B 16 -8.088 7.618 0.916 1.00 75.33 O ATOM 592 CB ILE B 16 -5.457 5.734 0.478 1.00 40.53 C ATOM 593 CG1 ILE B 16 -4.455 6.606 1.239 1.00 73.31 C ATOM 594 CG2 ILE B 16 -4.763 4.645 -0.341 1.00 41.51 C ATOM 595 CD1 ILE B 16 -4.797 6.660 2.729 1.00 2.42 C ATOM 0 H ILE B 16 -4.643 6.854 -1.566 1.00 74.22 H new ATOM 0 HA ILE B 16 -7.175 5.929 -0.724 1.00 23.35 H new ATOM 0 HB ILE B 16 -6.076 5.231 1.221 1.00 40.53 H new ATOM 0 HG12 ILE B 16 -3.448 6.209 1.107 1.00 73.31 H new ATOM 0 HG13 ILE B 16 -4.457 7.614 0.825 1.00 73.31 H new ATOM 0 HG21 ILE B 16 -4.122 4.052 0.311 1.00 41.51 H new ATOM 0 HG22 ILE B 16 -5.513 3.999 -0.797 1.00 41.51 H new ATOM 0 HG23 ILE B 16 -4.159 5.107 -1.122 1.00 41.51 H new ATOM 0 HD11 ILE B 16 -4.070 7.286 3.247 1.00 2.42 H new ATOM 0 HD12 ILE B 16 -5.795 7.080 2.858 1.00 2.42 H new ATOM 0 HD13 ILE B 16 -4.770 5.653 3.145 1.00 2.42 H new ATOM 607 N ALA B 17 -6.336 8.899 0.283 1.00 42.22 N ATOM 608 CA ALA B 17 -6.832 10.097 0.939 1.00 2.04 C ATOM 609 C ALA B 17 -8.280 10.344 0.512 1.00 44.21 C ATOM 610 O ALA B 17 -9.057 10.940 1.257 1.00 3.24 O ATOM 611 CB ALA B 17 -5.915 11.277 0.607 1.00 74.11 C ATOM 0 H ALA B 17 -5.446 9.016 -0.201 1.00 42.22 H new ATOM 0 HA ALA B 17 -6.825 9.974 2.022 1.00 2.04 H new ATOM 0 HB1 ALA B 17 -6.286 12.176 1.099 1.00 74.11 H new ATOM 0 HB2 ALA B 17 -4.905 11.063 0.957 1.00 74.11 H new ATOM 0 HB3 ALA B 17 -5.899 11.434 -0.472 1.00 74.11 H new ATOM 617 N ALA B 18 -8.599 9.875 -0.685 1.00 4.41 N ATOM 618 CA ALA B 18 -9.940 10.038 -1.219 1.00 25.41 C ATOM 619 C ALA B 18 -10.844 8.938 -0.661 1.00 3.01 C ATOM 620 O ALA B 18 -11.918 9.221 -0.132 1.00 42.44 O ATOM 621 CB ALA B 18 -9.885 10.028 -2.749 1.00 55.41 C ATOM 0 H ALA B 18 -7.952 9.382 -1.300 1.00 4.41 H new ATOM 0 HA ALA B 18 -10.361 10.996 -0.914 1.00 25.41 H new ATOM 0 HB1 ALA B 18 -10.891 10.150 -3.150 1.00 55.41 H new ATOM 0 HB2 ALA B 18 -9.254 10.846 -3.096 1.00 55.41 H new ATOM 0 HB3 ALA B 18 -9.470 9.080 -3.092 1.00 55.41 H new ATOM 627 N LEU B 19 -10.377 7.706 -0.798 1.00 62.03 N ATOM 628 CA LEU B 19 -11.130 6.561 -0.313 1.00 62.33 C ATOM 629 C LEU B 19 -11.484 6.776 1.159 1.00 71.15 C ATOM 630 O LEU B 19 -12.509 6.286 1.632 1.00 1.30 O ATOM 631 CB LEU B 19 -10.363 5.265 -0.579 1.00 34.13 C ATOM 632 CG LEU B 19 -9.938 4.472 0.659 1.00 4.52 C ATOM 633 CD1 LEU B 19 -11.110 3.669 1.226 1.00 42.53 C ATOM 634 CD2 LEU B 19 -8.729 3.584 0.353 1.00 62.35 C ATOM 0 H LEU B 19 -9.486 7.475 -1.238 1.00 62.03 H new ATOM 0 HA LEU B 19 -12.070 6.465 -0.856 1.00 62.33 H new ATOM 0 HB2 LEU B 19 -10.982 4.621 -1.204 1.00 34.13 H new ATOM 0 HB3 LEU B 19 -9.470 5.506 -1.156 1.00 34.13 H new ATOM 0 HG LEU B 19 -9.631 5.180 1.429 1.00 4.52 H new ATOM 0 HD11 LEU B 19 -10.780 3.115 2.105 1.00 42.53 H new ATOM 0 HD12 LEU B 19 -11.915 4.349 1.506 1.00 42.53 H new ATOM 0 HD13 LEU B 19 -11.471 2.970 0.471 1.00 42.53 H new ATOM 0 HD21 LEU B 19 -8.447 3.031 1.249 1.00 62.35 H new ATOM 0 HD22 LEU B 19 -8.985 2.882 -0.441 1.00 62.35 H new ATOM 0 HD23 LEU B 19 -7.893 4.205 0.032 1.00 62.35 H new ATOM 646 N LYS B 20 -10.619 7.510 1.842 1.00 41.40 N ATOM 647 CA LYS B 20 -10.828 7.796 3.252 1.00 74.02 C ATOM 648 C LYS B 20 -12.026 8.735 3.405 1.00 30.50 C ATOM 649 O LYS B 20 -12.914 8.487 4.220 1.00 34.13 O ATOM 650 CB LYS B 20 -9.542 8.330 3.886 1.00 61.14 C ATOM 651 CG LYS B 20 -9.532 8.081 5.396 1.00 12.24 C ATOM 652 CD LYS B 20 -8.217 7.429 5.833 1.00 72.15 C ATOM 653 CE LYS B 20 -7.777 7.951 7.203 1.00 35.10 C ATOM 654 NZ LYS B 20 -6.810 7.019 7.826 1.00 72.31 N ATOM 0 H LYS B 20 -9.771 7.916 1.446 1.00 41.40 H new ATOM 0 HA LYS B 20 -11.068 6.882 3.795 1.00 74.02 H new ATOM 0 HB2 LYS B 20 -8.679 7.847 3.428 1.00 61.14 H new ATOM 0 HB3 LYS B 20 -9.451 9.398 3.689 1.00 61.14 H new ATOM 0 HG2 LYS B 20 -9.669 9.024 5.925 1.00 12.24 H new ATOM 0 HG3 LYS B 20 -10.369 7.439 5.668 1.00 12.24 H new ATOM 0 HD2 LYS B 20 -8.339 6.347 5.874 1.00 72.15 H new ATOM 0 HD3 LYS B 20 -7.442 7.635 5.095 1.00 72.15 H new ATOM 0 HE2 LYS B 20 -7.324 8.936 7.095 1.00 35.10 H new ATOM 0 HE3 LYS B 20 -8.646 8.069 7.850 1.00 35.10 H new ATOM 0 HZ1 LYS B 20 -6.521 7.388 8.755 1.00 72.31 H new ATOM 0 HZ2 LYS B 20 -7.255 6.087 7.947 1.00 72.31 H new ATOM 0 HZ3 LYS B 20 -5.973 6.927 7.215 1.00 72.31 H new ATOM 668 N GLU B 21 -12.014 9.794 2.608 1.00 13.43 N ATOM 669 CA GLU B 21 -13.088 10.771 2.645 1.00 15.42 C ATOM 670 C GLU B 21 -13.310 11.262 4.078 1.00 23.43 C ATOM 671 O GLU B 21 -13.655 12.423 4.293 1.00 4.02 O ATOM 672 CB GLU B 21 -14.376 10.191 2.059 1.00 53.03 C ATOM 673 CG GLU B 21 -15.291 11.302 1.538 1.00 42.45 C ATOM 674 CD GLU B 21 -14.871 11.745 0.136 1.00 63.15 C ATOM 675 OE1 GLU B 21 -13.869 12.488 0.052 1.00 20.31 O ATOM 676 OE2 GLU B 21 -15.562 11.332 -0.821 1.00 50.23 O ATOM 0 H GLU B 21 -11.277 9.996 1.933 1.00 13.43 H new ATOM 0 HA GLU B 21 -12.799 11.623 2.030 1.00 15.42 H new ATOM 0 HB2 GLU B 21 -14.134 9.504 1.248 1.00 53.03 H new ATOM 0 HB3 GLU B 21 -14.898 9.612 2.821 1.00 53.03 H new ATOM 0 HG2 GLU B 21 -16.322 10.949 1.518 1.00 42.45 H new ATOM 0 HG3 GLU B 21 -15.258 12.154 2.218 1.00 42.45 H new TER 683 GLU B 21