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+ 180:sc= 0 (180deg=0) 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+ -176:sc= 0 (180deg=-0.014) 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+ 170:sc= 0 (180deg=-0.0349) 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 16.616 -3.014 5.520 1.00 11.00 N ATOM 2 CA GLU A 1 16.613 -3.032 4.068 1.00 43.05 C ATOM 3 C GLU A 1 15.606 -2.015 3.526 1.00 60.13 C ATOM 4 O GLU A 1 14.462 -1.970 3.974 1.00 13.40 O ATOM 5 CB GLU A 1 16.313 -4.436 3.537 1.00 40.30 C ATOM 6 CG GLU A 1 17.071 -4.703 2.235 1.00 21.41 C ATOM 7 CD GLU A 1 18.218 -5.690 2.463 1.00 64.21 C ATOM 8 OE1 GLU A 1 17.948 -6.742 3.082 1.00 61.40 O ATOM 9 OE2 GLU A 1 19.340 -5.371 2.012 1.00 54.32 O ATOM 0 H1 GLU A 1 17.304 -3.709 5.874 1.00 11.00 H new ATOM 0 H2 GLU A 1 16.879 -2.065 5.855 1.00 11.00 H new ATOM 0 H3 GLU A 1 15.668 -3.255 5.872 1.00 11.00 H new ATOM 0 HA GLU A 1 17.607 -2.752 3.719 1.00 43.05 H new ATOM 0 HB2 GLU A 1 16.593 -5.179 4.284 1.00 40.30 H new ATOM 0 HB3 GLU A 1 15.242 -4.543 3.367 1.00 40.30 H new ATOM 0 HG2 GLU A 1 16.386 -5.102 1.486 1.00 21.41 H new ATOM 0 HG3 GLU A 1 17.465 -3.766 1.840 1.00 21.41 H new ATOM 16 N ILE A 2 16.069 -1.224 2.569 1.00 21.33 N ATOM 17 CA ILE A 2 15.224 -0.210 1.962 1.00 4.31 C ATOM 18 C ILE A 2 14.332 -0.863 0.904 1.00 73.32 C ATOM 19 O ILE A 2 13.295 -0.313 0.536 1.00 44.35 O ATOM 20 CB ILE A 2 16.072 0.942 1.422 1.00 4.55 C ATOM 21 CG1 ILE A 2 17.060 0.448 0.364 1.00 65.23 C ATOM 22 CG2 ILE A 2 16.777 1.684 2.560 1.00 4.42 C ATOM 23 CD1 ILE A 2 17.630 1.617 -0.443 1.00 22.30 C ATOM 0 H ILE A 2 17.019 -1.265 2.199 1.00 21.33 H new ATOM 0 HA ILE A 2 14.565 0.232 2.709 1.00 4.31 H new ATOM 0 HB ILE A 2 15.407 1.655 0.934 1.00 4.55 H new ATOM 0 HG12 ILE A 2 17.872 -0.096 0.846 1.00 65.23 H new ATOM 0 HG13 ILE A 2 16.561 -0.252 -0.306 1.00 65.23 H new ATOM 0 HG21 ILE A 2 17.373 2.498 2.149 1.00 4.42 H new ATOM 0 HG22 ILE A 2 16.033 2.089 3.246 1.00 4.42 H new ATOM 0 HG23 ILE A 2 17.427 0.993 3.097 1.00 4.42 H new ATOM 0 HD11 ILE A 2 18.330 1.238 -1.188 1.00 22.30 H new ATOM 0 HD12 ILE A 2 16.818 2.144 -0.943 1.00 22.30 H new ATOM 0 HD13 ILE A 2 18.149 2.302 0.227 1.00 22.30 H new ATOM 35 N ALA A 3 14.766 -2.028 0.447 1.00 33.41 N ATOM 36 CA ALA A 3 14.019 -2.762 -0.560 1.00 21.21 C ATOM 37 C ALA A 3 12.708 -3.265 0.049 1.00 41.22 C ATOM 38 O ALA A 3 11.753 -3.547 -0.673 1.00 55.22 O ATOM 39 CB ALA A 3 14.882 -3.901 -1.108 1.00 4.05 C ATOM 0 H ALA A 3 15.626 -2.482 0.756 1.00 33.41 H new ATOM 0 HA ALA A 3 13.766 -2.113 -1.398 1.00 21.21 H new ATOM 0 HB1 ALA A 3 14.321 -4.451 -1.863 1.00 4.05 H new ATOM 0 HB2 ALA A 3 15.786 -3.489 -1.556 1.00 4.05 H new ATOM 0 HB3 ALA A 3 15.154 -4.575 -0.295 1.00 4.05 H new ATOM 45 N ALA A 4 12.705 -3.363 1.369 1.00 11.34 N ATOM 46 CA ALA A 4 11.528 -3.827 2.083 1.00 1.15 C ATOM 47 C ALA A 4 10.370 -2.858 1.833 1.00 45.14 C ATOM 48 O ALA A 4 9.207 -3.218 2.005 1.00 31.44 O ATOM 49 CB ALA A 4 11.856 -3.971 3.571 1.00 1.33 C ATOM 0 H ALA A 4 13.500 -3.129 1.964 1.00 11.34 H new ATOM 0 HA ALA A 4 11.222 -4.808 1.720 1.00 1.15 H new ATOM 0 HB1 ALA A 4 10.973 -4.319 4.106 1.00 1.33 H new ATOM 0 HB2 ALA A 4 12.664 -4.691 3.697 1.00 1.33 H new ATOM 0 HB3 ALA A 4 12.165 -3.005 3.971 1.00 1.33 H new ATOM 55 N LEU A 5 10.730 -1.648 1.430 1.00 72.31 N ATOM 56 CA LEU A 5 9.735 -0.625 1.155 1.00 65.04 C ATOM 57 C LEU A 5 8.710 -1.172 0.158 1.00 25.12 C ATOM 58 O LEU A 5 7.543 -0.786 0.189 1.00 64.51 O ATOM 59 CB LEU A 5 10.411 0.668 0.694 1.00 35.20 C ATOM 60 CG LEU A 5 10.554 0.849 -0.819 1.00 13.11 C ATOM 61 CD1 LEU A 5 11.307 -0.328 -1.442 1.00 43.10 C ATOM 62 CD2 LEU A 5 9.190 1.070 -1.475 1.00 52.42 C ATOM 0 H LEU A 5 11.696 -1.353 1.287 1.00 72.31 H new ATOM 0 HA LEU A 5 9.191 -0.368 2.064 1.00 65.04 H new ATOM 0 HB2 LEU A 5 9.844 1.511 1.089 1.00 35.20 H new ATOM 0 HB3 LEU A 5 11.404 0.714 1.141 1.00 35.20 H new ATOM 0 HG LEU A 5 11.148 1.744 -1.003 1.00 13.11 H new ATOM 0 HD11 LEU A 5 11.395 -0.175 -2.518 1.00 43.10 H new ATOM 0 HD12 LEU A 5 12.302 -0.397 -1.002 1.00 43.10 H new ATOM 0 HD13 LEU A 5 10.761 -1.252 -1.250 1.00 43.10 H new ATOM 0 HD21 LEU A 5 9.319 1.196 -2.550 1.00 52.42 H new ATOM 0 HD22 LEU A 5 8.551 0.208 -1.285 1.00 52.42 H new ATOM 0 HD23 LEU A 5 8.726 1.964 -1.058 1.00 52.42 H new ATOM 74 N GLU A 6 9.185 -2.061 -0.702 1.00 32.03 N ATOM 75 CA GLU A 6 8.325 -2.664 -1.705 1.00 63.10 C ATOM 76 C GLU A 6 7.048 -3.202 -1.056 1.00 31.40 C ATOM 77 O GLU A 6 5.986 -3.205 -1.676 1.00 3.00 O ATOM 78 CB GLU A 6 9.061 -3.769 -2.466 1.00 21.51 C ATOM 79 CG GLU A 6 9.270 -3.382 -3.931 1.00 74.23 C ATOM 80 CD GLU A 6 9.484 -4.622 -4.802 1.00 34.14 C ATOM 81 OE1 GLU A 6 8.462 -5.178 -5.259 1.00 41.22 O ATOM 82 OE2 GLU A 6 10.665 -4.986 -4.988 1.00 42.24 O ATOM 0 H GLU A 6 10.154 -2.378 -0.725 1.00 32.03 H new ATOM 0 HA GLU A 6 8.047 -1.895 -2.426 1.00 63.10 H new ATOM 0 HB2 GLU A 6 10.026 -3.959 -1.995 1.00 21.51 H new ATOM 0 HB3 GLU A 6 8.491 -4.696 -2.409 1.00 21.51 H new ATOM 0 HG2 GLU A 6 8.404 -2.826 -4.291 1.00 74.23 H new ATOM 0 HG3 GLU A 6 10.132 -2.720 -4.016 1.00 74.23 H new ATOM 89 N LYS A 7 7.195 -3.645 0.184 1.00 75.42 N ATOM 90 CA LYS A 7 6.066 -4.185 0.924 1.00 1.21 C ATOM 91 C LYS A 7 5.111 -3.047 1.289 1.00 21.02 C ATOM 92 O LYS A 7 3.894 -3.203 1.204 1.00 75.13 O ATOM 93 CB LYS A 7 6.553 -4.990 2.131 1.00 63.42 C ATOM 94 CG LYS A 7 6.202 -6.472 1.978 1.00 3.10 C ATOM 95 CD LYS A 7 7.325 -7.360 2.517 1.00 2.24 C ATOM 96 CE LYS A 7 6.884 -8.822 2.585 1.00 73.31 C ATOM 97 NZ LYS A 7 7.691 -9.651 1.662 1.00 72.24 N ATOM 0 H LYS A 7 8.078 -3.641 0.695 1.00 75.42 H new ATOM 0 HA LYS A 7 5.506 -4.887 0.307 1.00 1.21 H new ATOM 0 HB2 LYS A 7 7.632 -4.877 2.237 1.00 63.42 H new ATOM 0 HB3 LYS A 7 6.100 -4.597 3.041 1.00 63.42 H new ATOM 0 HG2 LYS A 7 5.276 -6.687 2.511 1.00 3.10 H new ATOM 0 HG3 LYS A 7 6.025 -6.701 0.927 1.00 3.10 H new ATOM 0 HD2 LYS A 7 8.203 -7.271 1.877 1.00 2.24 H new ATOM 0 HD3 LYS A 7 7.618 -7.019 3.510 1.00 2.24 H new ATOM 0 HE2 LYS A 7 6.991 -9.193 3.604 1.00 73.31 H new ATOM 0 HE3 LYS A 7 5.828 -8.902 2.326 1.00 73.31 H new ATOM 0 HZ1 LYS A 7 7.378 -10.641 1.721 1.00 72.24 H new ATOM 0 HZ2 LYS A 7 7.568 -9.306 0.688 1.00 72.24 H new ATOM 0 HZ3 LYS A 7 8.695 -9.589 1.927 1.00 72.24 H new ATOM 111 N GLU A 8 5.698 -1.929 1.687 1.00 1.43 N ATOM 112 CA GLU A 8 4.914 -0.765 2.065 1.00 33.24 C ATOM 113 C GLU A 8 4.061 -0.293 0.887 1.00 64.33 C ATOM 114 O GLU A 8 2.982 0.264 1.080 1.00 24.10 O ATOM 115 CB GLU A 8 5.815 0.362 2.576 1.00 64.32 C ATOM 116 CG GLU A 8 6.635 -0.096 3.784 1.00 61.23 C ATOM 117 CD GLU A 8 6.416 0.835 4.978 1.00 35.32 C ATOM 118 OE1 GLU A 8 6.817 2.012 4.862 1.00 3.34 O ATOM 119 OE2 GLU A 8 5.850 0.347 5.982 1.00 3.22 O ATOM 0 H GLU A 8 6.708 -1.804 1.756 1.00 1.43 H new ATOM 0 HA GLU A 8 4.248 -1.050 2.879 1.00 33.24 H new ATOM 0 HB2 GLU A 8 6.485 0.686 1.779 1.00 64.32 H new ATOM 0 HB3 GLU A 8 5.206 1.223 2.851 1.00 64.32 H new ATOM 0 HG2 GLU A 8 6.353 -1.114 4.055 1.00 61.23 H new ATOM 0 HG3 GLU A 8 7.693 -0.117 3.523 1.00 61.23 H new ATOM 126 N ILE A 9 4.577 -0.534 -0.310 1.00 25.45 N ATOM 127 CA ILE A 9 3.876 -0.142 -1.520 1.00 41.31 C ATOM 128 C ILE A 9 2.563 -0.920 -1.619 1.00 71.23 C ATOM 129 O ILE A 9 1.509 -0.336 -1.867 1.00 61.32 O ATOM 130 CB ILE A 9 4.782 -0.307 -2.742 1.00 3.34 C ATOM 131 CG1 ILE A 9 6.173 0.273 -2.475 1.00 23.14 C ATOM 132 CG2 ILE A 9 4.137 0.301 -3.989 1.00 2.44 C ATOM 133 CD1 ILE A 9 6.076 1.648 -1.813 1.00 50.31 C ATOM 0 H ILE A 9 5.473 -0.996 -0.467 1.00 25.45 H new ATOM 0 HA ILE A 9 3.618 0.916 -1.484 1.00 41.31 H new ATOM 0 HB ILE A 9 4.908 -1.373 -2.932 1.00 3.34 H new ATOM 0 HG12 ILE A 9 6.736 -0.405 -1.833 1.00 23.14 H new ATOM 0 HG13 ILE A 9 6.723 0.355 -3.413 1.00 23.14 H new ATOM 0 HG21 ILE A 9 4.802 0.170 -4.843 1.00 2.44 H new ATOM 0 HG22 ILE A 9 3.188 -0.198 -4.188 1.00 2.44 H new ATOM 0 HG23 ILE A 9 3.961 1.364 -3.826 1.00 2.44 H new ATOM 0 HD11 ILE A 9 7.078 2.037 -1.634 1.00 50.31 H new ATOM 0 HD12 ILE A 9 5.533 2.330 -2.468 1.00 50.31 H new ATOM 0 HD13 ILE A 9 5.547 1.558 -0.864 1.00 50.31 H new ATOM 145 N ALA A 10 2.669 -2.225 -1.420 1.00 45.22 N ATOM 146 CA ALA A 10 1.502 -3.089 -1.484 1.00 23.04 C ATOM 147 C ALA A 10 0.580 -2.780 -0.304 1.00 73.45 C ATOM 148 O ALA A 10 -0.628 -3.003 -0.381 1.00 52.30 O ATOM 149 CB ALA A 10 1.952 -4.552 -1.505 1.00 12.11 C ATOM 0 H ALA A 10 3.545 -2.706 -1.214 1.00 45.22 H new ATOM 0 HA ALA A 10 0.938 -2.907 -2.399 1.00 23.04 H new ATOM 0 HB1 ALA A 10 1.078 -5.201 -1.553 1.00 12.11 H new ATOM 0 HB2 ALA A 10 2.582 -4.726 -2.377 1.00 12.11 H new ATOM 0 HB3 ALA A 10 2.518 -4.772 -0.600 1.00 12.11 H new ATOM 155 N ALA A 11 1.182 -2.272 0.761 1.00 44.14 N ATOM 156 CA ALA A 11 0.429 -1.930 1.955 1.00 50.42 C ATOM 157 C ALA A 11 -0.721 -0.993 1.577 1.00 11.54 C ATOM 158 O ALA A 11 -1.882 -1.285 1.855 1.00 33.23 O ATOM 159 CB ALA A 11 1.368 -1.310 2.992 1.00 21.21 C ATOM 0 H ALA A 11 2.184 -2.089 0.822 1.00 44.14 H new ATOM 0 HA ALA A 11 -0.006 -2.824 2.402 1.00 50.42 H new ATOM 0 HB1 ALA A 11 0.802 -1.054 3.888 1.00 21.21 H new ATOM 0 HB2 ALA A 11 2.150 -2.025 3.249 1.00 21.21 H new ATOM 0 HB3 ALA A 11 1.822 -0.409 2.579 1.00 21.21 H new ATOM 165 N LEU A 12 -0.356 0.116 0.948 1.00 23.50 N ATOM 166 CA LEU A 12 -1.342 1.097 0.529 1.00 41.21 C ATOM 167 C LEU A 12 -2.115 0.555 -0.674 1.00 72.10 C ATOM 168 O LEU A 12 -3.321 0.773 -0.791 1.00 30.45 O ATOM 169 CB LEU A 12 -0.675 2.450 0.273 1.00 1.13 C ATOM 170 CG LEU A 12 -0.185 3.202 1.512 1.00 14.30 C ATOM 171 CD1 LEU A 12 -1.250 3.202 2.610 1.00 23.22 C ATOM 172 CD2 LEU A 12 1.148 2.635 2.006 1.00 73.05 C ATOM 0 H LEU A 12 0.609 0.356 0.719 1.00 23.50 H new ATOM 0 HA LEU A 12 -2.069 1.270 1.323 1.00 41.21 H new ATOM 0 HB2 LEU A 12 0.174 2.294 -0.392 1.00 1.13 H new ATOM 0 HB3 LEU A 12 -1.383 3.087 -0.258 1.00 1.13 H new ATOM 0 HG LEU A 12 -0.010 4.241 1.234 1.00 14.30 H new ATOM 0 HD11 LEU A 12 -0.876 3.743 3.479 1.00 23.22 H new ATOM 0 HD12 LEU A 12 -2.153 3.688 2.241 1.00 23.22 H new ATOM 0 HD13 LEU A 12 -1.481 2.175 2.893 1.00 23.22 H new ATOM 0 HD21 LEU A 12 1.474 3.187 2.887 1.00 73.05 H new ATOM 0 HD22 LEU A 12 1.023 1.583 2.262 1.00 73.05 H new ATOM 0 HD23 LEU A 12 1.897 2.730 1.220 1.00 73.05 H new ATOM 184 N GLU A 13 -1.391 -0.140 -1.539 1.00 52.42 N ATOM 185 CA GLU A 13 -1.994 -0.715 -2.729 1.00 54.51 C ATOM 186 C GLU A 13 -3.216 -1.556 -2.352 1.00 43.50 C ATOM 187 O GLU A 13 -4.219 -1.553 -3.063 1.00 54.01 O ATOM 188 CB GLU A 13 -0.977 -1.547 -3.512 1.00 63.04 C ATOM 189 CG GLU A 13 -1.296 -1.536 -5.009 1.00 23.22 C ATOM 190 CD GLU A 13 -0.848 -2.839 -5.673 1.00 62.43 C ATOM 191 OE1 GLU A 13 -1.102 -3.902 -5.067 1.00 61.32 O ATOM 192 OE2 GLU A 13 -0.262 -2.743 -6.774 1.00 72.13 O ATOM 0 H GLU A 13 -0.392 -0.318 -1.439 1.00 52.42 H new ATOM 0 HA GLU A 13 -2.323 0.099 -3.375 1.00 54.51 H new ATOM 0 HB2 GLU A 13 0.025 -1.152 -3.347 1.00 63.04 H new ATOM 0 HB3 GLU A 13 -0.980 -2.573 -3.143 1.00 63.04 H new ATOM 0 HG2 GLU A 13 -2.367 -1.398 -5.155 1.00 23.22 H new ATOM 0 HG3 GLU A 13 -0.798 -0.691 -5.485 1.00 23.22 H new ATOM 199 N LYS A 14 -3.090 -2.255 -1.234 1.00 70.42 N ATOM 200 CA LYS A 14 -4.172 -3.099 -0.754 1.00 3.04 C ATOM 201 C LYS A 14 -5.296 -2.217 -0.207 1.00 4.12 C ATOM 202 O LYS A 14 -6.469 -2.577 -0.293 1.00 13.21 O ATOM 203 CB LYS A 14 -3.645 -4.121 0.256 1.00 52.31 C ATOM 204 CG LYS A 14 -4.790 -4.952 0.842 1.00 3.33 C ATOM 205 CD LYS A 14 -4.758 -4.926 2.371 1.00 41.02 C ATOM 206 CE LYS A 14 -4.921 -6.334 2.947 1.00 62.04 C ATOM 207 NZ LYS A 14 -3.625 -6.842 3.449 1.00 71.10 N ATOM 0 H LYS A 14 -2.256 -2.255 -0.647 1.00 70.42 H new ATOM 0 HA LYS A 14 -4.594 -3.682 -1.573 1.00 3.04 H new ATOM 0 HB2 LYS A 14 -2.924 -4.779 -0.229 1.00 52.31 H new ATOM 0 HB3 LYS A 14 -3.117 -3.606 1.058 1.00 52.31 H new ATOM 0 HG2 LYS A 14 -5.745 -4.563 0.488 1.00 3.33 H new ATOM 0 HG3 LYS A 14 -4.715 -5.981 0.490 1.00 3.33 H new ATOM 0 HD2 LYS A 14 -3.816 -4.497 2.711 1.00 41.02 H new ATOM 0 HD3 LYS A 14 -5.555 -4.282 2.744 1.00 41.02 H new ATOM 0 HE2 LYS A 14 -5.651 -6.320 3.756 1.00 62.04 H new ATOM 0 HE3 LYS A 14 -5.309 -7.004 2.180 1.00 62.04 H new ATOM 0 HZ1 LYS A 14 -3.754 -7.799 3.836 1.00 71.10 H new ATOM 0 HZ2 LYS A 14 -2.939 -6.874 2.668 1.00 71.10 H new ATOM 0 HZ3 LYS A 14 -3.270 -6.211 4.196 1.00 71.10 H new ATOM 221 N GLU A 15 -4.899 -1.079 0.344 1.00 45.15 N ATOM 222 CA GLU A 15 -5.858 -0.143 0.903 1.00 33.24 C ATOM 223 C GLU A 15 -6.762 0.414 -0.199 1.00 1.45 C ATOM 224 O GLU A 15 -7.986 0.389 -0.075 1.00 4.10 O ATOM 225 CB GLU A 15 -5.150 0.985 1.655 1.00 65.22 C ATOM 226 CG GLU A 15 -5.088 0.691 3.155 1.00 21.11 C ATOM 227 CD GLU A 15 -6.150 1.489 3.914 1.00 43.11 C ATOM 228 OE1 GLU A 15 -7.328 1.078 3.840 1.00 12.20 O ATOM 229 OE2 GLU A 15 -5.760 2.491 4.551 1.00 2.23 O ATOM 0 H GLU A 15 -3.925 -0.784 0.415 1.00 45.15 H new ATOM 0 HA GLU A 15 -6.481 -0.677 1.620 1.00 33.24 H new ATOM 0 HB2 GLU A 15 -4.140 1.110 1.263 1.00 65.22 H new ATOM 0 HB3 GLU A 15 -5.676 1.925 1.487 1.00 65.22 H new ATOM 0 HG2 GLU A 15 -5.237 -0.375 3.327 1.00 21.11 H new ATOM 0 HG3 GLU A 15 -4.098 0.940 3.538 1.00 21.11 H new ATOM 236 N ILE A 16 -6.124 0.904 -1.251 1.00 43.33 N ATOM 237 CA ILE A 16 -6.854 1.468 -2.373 1.00 63.34 C ATOM 238 C ILE A 16 -7.670 0.364 -3.051 1.00 12.03 C ATOM 239 O ILE A 16 -8.720 0.632 -3.633 1.00 13.02 O ATOM 240 CB ILE A 16 -5.900 2.196 -3.322 1.00 53.41 C ATOM 241 CG1 ILE A 16 -4.992 1.207 -4.054 1.00 62.44 C ATOM 242 CG2 ILE A 16 -5.100 3.268 -2.579 1.00 30.50 C ATOM 243 CD1 ILE A 16 -4.651 1.709 -5.458 1.00 0.11 C ATOM 0 H ILE A 16 -5.109 0.922 -1.350 1.00 43.33 H new ATOM 0 HA ILE A 16 -7.560 2.222 -2.027 1.00 63.34 H new ATOM 0 HB ILE A 16 -6.495 2.706 -4.079 1.00 53.41 H new ATOM 0 HG12 ILE A 16 -4.075 1.060 -3.484 1.00 62.44 H new ATOM 0 HG13 ILE A 16 -5.485 0.237 -4.121 1.00 62.44 H new ATOM 0 HG21 ILE A 16 -4.430 3.770 -3.276 1.00 30.50 H new ATOM 0 HG22 ILE A 16 -5.784 3.997 -2.145 1.00 30.50 H new ATOM 0 HG23 ILE A 16 -4.515 2.801 -1.786 1.00 30.50 H new ATOM 0 HD11 ILE A 16 -4.004 0.986 -5.956 1.00 0.11 H new ATOM 0 HD12 ILE A 16 -5.569 1.832 -6.033 1.00 0.11 H new ATOM 0 HD13 ILE A 16 -4.137 2.667 -5.387 1.00 0.11 H new ATOM 255 N ALA A 17 -7.157 -0.854 -2.951 1.00 42.50 N ATOM 256 CA ALA A 17 -7.825 -1.998 -3.546 1.00 62.50 C ATOM 257 C ALA A 17 -9.278 -2.039 -3.071 1.00 51.21 C ATOM 258 O ALA A 17 -10.151 -2.548 -3.772 1.00 62.31 O ATOM 259 CB ALA A 17 -7.060 -3.275 -3.193 1.00 60.33 C ATOM 0 H ALA A 17 -6.286 -1.073 -2.467 1.00 42.50 H new ATOM 0 HA ALA A 17 -7.836 -1.914 -4.633 1.00 62.50 H new ATOM 0 HB1 ALA A 17 -7.561 -4.134 -3.639 1.00 60.33 H new ATOM 0 HB2 ALA A 17 -6.042 -3.208 -3.578 1.00 60.33 H new ATOM 0 HB3 ALA A 17 -7.031 -3.394 -2.110 1.00 60.33 H new ATOM 265 N ALA A 18 -9.494 -1.495 -1.881 1.00 44.04 N ATOM 266 CA ALA A 18 -10.827 -1.463 -1.304 1.00 53.13 C ATOM 267 C ALA A 18 -11.665 -0.406 -2.026 1.00 73.11 C ATOM 268 O ALA A 18 -12.800 -0.672 -2.422 1.00 24.33 O ATOM 269 CB ALA A 18 -10.726 -1.201 0.200 1.00 51.55 C ATOM 0 H ALA A 18 -8.768 -1.073 -1.302 1.00 44.04 H new ATOM 0 HA ALA A 18 -11.325 -2.424 -1.434 1.00 53.13 H new ATOM 0 HB1 ALA A 18 -11.726 -1.177 0.633 1.00 51.55 H new ATOM 0 HB2 ALA A 18 -10.146 -1.996 0.670 1.00 51.55 H new ATOM 0 HB3 ALA A 18 -10.234 -0.244 0.370 1.00 51.55 H new ATOM 275 N LEU A 19 -11.075 0.770 -2.175 1.00 53.45 N ATOM 276 CA LEU A 19 -11.753 1.869 -2.842 1.00 72.14 C ATOM 277 C LEU A 19 -12.224 1.408 -4.223 1.00 53.21 C ATOM 278 O LEU A 19 -13.395 1.563 -4.566 1.00 40.35 O ATOM 279 CB LEU A 19 -10.857 3.109 -2.880 1.00 71.20 C ATOM 280 CG LEU A 19 -11.054 4.042 -4.076 1.00 2.12 C ATOM 281 CD1 LEU A 19 -12.436 4.698 -4.038 1.00 12.11 C ATOM 282 CD2 LEU A 19 -9.930 5.077 -4.154 1.00 53.21 C ATOM 0 H LEU A 19 -10.134 0.987 -1.845 1.00 53.45 H new ATOM 0 HA LEU A 19 -12.641 2.164 -2.283 1.00 72.14 H new ATOM 0 HB2 LEU A 19 -11.023 3.681 -1.967 1.00 71.20 H new ATOM 0 HB3 LEU A 19 -9.817 2.782 -2.867 1.00 71.20 H new ATOM 0 HG LEU A 19 -11.006 3.445 -4.987 1.00 2.12 H new ATOM 0 HD11 LEU A 19 -12.550 5.356 -4.899 1.00 12.11 H new ATOM 0 HD12 LEU A 19 -13.206 3.927 -4.066 1.00 12.11 H new ATOM 0 HD13 LEU A 19 -12.538 5.279 -3.121 1.00 12.11 H new ATOM 0 HD21 LEU A 19 -10.094 5.728 -5.013 1.00 53.21 H new ATOM 0 HD22 LEU A 19 -9.922 5.674 -3.242 1.00 53.21 H new ATOM 0 HD23 LEU A 19 -8.973 4.567 -4.262 1.00 53.21 H new ATOM 294 N GLU A 20 -11.288 0.852 -4.977 1.00 72.22 N ATOM 295 CA GLU A 20 -11.593 0.368 -6.313 1.00 23.12 C ATOM 296 C GLU A 20 -12.785 -0.591 -6.271 1.00 1.41 C ATOM 297 O GLU A 20 -13.796 -0.359 -6.932 1.00 12.31 O ATOM 298 CB GLU A 20 -10.372 -0.303 -6.945 1.00 21.53 C ATOM 299 CG GLU A 20 -10.410 -0.187 -8.469 1.00 63.24 C ATOM 300 CD GLU A 20 -9.203 -0.881 -9.103 1.00 21.43 C ATOM 301 OE1 GLU A 20 -8.783 -1.915 -8.540 1.00 2.00 O ATOM 302 OE2 GLU A 20 -8.727 -0.362 -10.136 1.00 45.41 O ATOM 0 H GLU A 20 -10.318 0.726 -4.689 1.00 72.22 H new ATOM 0 HA GLU A 20 -11.860 1.222 -6.935 1.00 23.12 H new ATOM 0 HB2 GLU A 20 -9.461 0.159 -6.564 1.00 21.53 H new ATOM 0 HB3 GLU A 20 -10.341 -1.354 -6.657 1.00 21.53 H new ATOM 0 HG2 GLU A 20 -11.330 -0.632 -8.848 1.00 63.24 H new ATOM 0 HG3 GLU A 20 -10.422 0.864 -8.757 1.00 63.24 H new ATOM 309 N LYS A 21 -12.626 -1.648 -5.489 1.00 13.43 N ATOM 310 CA LYS A 21 -13.677 -2.643 -5.352 1.00 1.43 C ATOM 311 C LYS A 21 -13.992 -3.236 -6.725 1.00 75.44 C ATOM 312 O LYS A 21 -15.100 -3.720 -6.957 1.00 60.15 O ATOM 313 CB LYS A 21 -14.895 -2.042 -4.646 1.00 72.22 C ATOM 314 CG LYS A 21 -15.183 -2.771 -3.332 1.00 62.12 C ATOM 315 CD LYS A 21 -16.184 -3.908 -3.544 1.00 1.32 C ATOM 316 CE LYS A 21 -17.031 -4.134 -2.289 1.00 5.41 C ATOM 317 NZ LYS A 21 -17.457 -5.548 -2.199 1.00 52.54 N ATOM 0 H LYS A 21 -11.785 -1.838 -4.943 1.00 13.43 H new ATOM 0 HA LYS A 21 -13.344 -3.465 -4.718 1.00 1.43 H new ATOM 0 HB2 LYS A 21 -14.720 -0.984 -4.448 1.00 72.22 H new ATOM 0 HB3 LYS A 21 -15.766 -2.104 -5.299 1.00 72.22 H new ATOM 0 HG2 LYS A 21 -14.255 -3.170 -2.923 1.00 62.12 H new ATOM 0 HG3 LYS A 21 -15.577 -2.066 -2.600 1.00 62.12 H new ATOM 0 HD2 LYS A 21 -16.833 -3.673 -4.388 1.00 1.32 H new ATOM 0 HD3 LYS A 21 -15.651 -4.824 -3.797 1.00 1.32 H new ATOM 0 HE2 LYS A 21 -16.457 -3.864 -1.402 1.00 5.41 H new ATOM 0 HE3 LYS A 21 -17.906 -3.485 -2.312 1.00 5.41 H new ATOM 0 HZ1 LYS A 21 -18.030 -5.684 -1.342 1.00 52.54 H new ATOM 0 HZ2 LYS A 21 -18.022 -5.794 -3.037 1.00 52.54 H new ATOM 0 HZ3 LYS A 21 -16.618 -6.161 -2.155 1.00 52.54 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 16.402 7.539 -1.555 1.00 51.24 N ATOM 333 CA LYS B 1 15.611 6.320 -1.550 1.00 22.44 C ATOM 334 C LYS B 1 14.396 6.509 -0.640 1.00 23.11 C ATOM 335 O LYS B 1 13.257 6.447 -1.099 1.00 33.22 O ATOM 336 CB LYS B 1 16.481 5.119 -1.173 1.00 32.52 C ATOM 337 CG LYS B 1 17.430 4.749 -2.315 1.00 30.44 C ATOM 338 CD LYS B 1 18.881 4.705 -1.830 1.00 60.41 C ATOM 339 CE LYS B 1 19.538 6.082 -1.944 1.00 71.42 C ATOM 340 NZ LYS B 1 21.009 5.947 -2.036 1.00 51.12 N ATOM 0 H1 LYS B 1 17.191 7.438 -2.225 1.00 51.24 H new ATOM 0 H2 LYS B 1 15.804 8.340 -1.843 1.00 51.24 H new ATOM 0 H3 LYS B 1 16.778 7.713 -0.601 1.00 51.24 H new ATOM 0 HA LYS B 1 15.231 6.108 -2.549 1.00 22.44 H new ATOM 0 HB2 LYS B 1 17.057 5.350 -0.277 1.00 32.52 H new ATOM 0 HB3 LYS B 1 15.846 4.266 -0.933 1.00 32.52 H new ATOM 0 HG2 LYS B 1 17.150 3.779 -2.725 1.00 30.44 H new ATOM 0 HG3 LYS B 1 17.334 5.476 -3.122 1.00 30.44 H new ATOM 0 HD2 LYS B 1 18.912 4.368 -0.794 1.00 60.41 H new ATOM 0 HD3 LYS B 1 19.443 3.980 -2.418 1.00 60.41 H new ATOM 0 HE2 LYS B 1 19.159 6.601 -2.824 1.00 71.42 H new ATOM 0 HE3 LYS B 1 19.276 6.690 -1.078 1.00 71.42 H new ATOM 0 HZ1 LYS B 1 21.440 6.890 -2.113 1.00 51.12 H new ATOM 0 HZ2 LYS B 1 21.368 5.471 -1.184 1.00 51.12 H new ATOM 0 HZ3 LYS B 1 21.254 5.385 -2.876 1.00 51.12 H new ATOM 354 N ILE B 2 14.680 6.736 0.634 1.00 3.45 N ATOM 355 CA ILE B 2 13.626 6.936 1.612 1.00 75.32 C ATOM 356 C ILE B 2 12.588 7.908 1.046 1.00 33.44 C ATOM 357 O ILE B 2 11.389 7.735 1.263 1.00 51.44 O ATOM 358 CB ILE B 2 14.214 7.378 2.954 1.00 41.12 C ATOM 359 CG1 ILE B 2 15.366 8.364 2.748 1.00 12.32 C ATOM 360 CG2 ILE B 2 14.637 6.170 3.792 1.00 24.41 C ATOM 361 CD1 ILE B 2 15.245 9.554 3.703 1.00 64.33 C ATOM 0 H ILE B 2 15.626 6.786 1.011 1.00 3.45 H new ATOM 0 HA ILE B 2 13.110 5.997 1.811 1.00 75.32 H new ATOM 0 HB ILE B 2 13.437 7.901 3.512 1.00 41.12 H new ATOM 0 HG12 ILE B 2 16.317 7.857 2.911 1.00 12.32 H new ATOM 0 HG13 ILE B 2 15.366 8.719 1.717 1.00 12.32 H new ATOM 0 HG21 ILE B 2 15.051 6.512 4.740 1.00 24.41 H new ATOM 0 HG22 ILE B 2 13.770 5.537 3.982 1.00 24.41 H new ATOM 0 HG23 ILE B 2 15.392 5.598 3.251 1.00 24.41 H new ATOM 0 HD11 ILE B 2 16.076 10.240 3.537 1.00 64.33 H new ATOM 0 HD12 ILE B 2 14.304 10.073 3.521 1.00 64.33 H new ATOM 0 HD13 ILE B 2 15.269 9.198 4.733 1.00 64.33 H new ATOM 373 N ALA B 3 13.086 8.906 0.333 1.00 5.41 N ATOM 374 CA ALA B 3 12.217 9.905 -0.265 1.00 43.22 C ATOM 375 C ALA B 3 11.462 9.280 -1.440 1.00 43.22 C ATOM 376 O ALA B 3 10.269 9.522 -1.615 1.00 72.33 O ATOM 377 CB ALA B 3 13.048 11.119 -0.687 1.00 24.23 C ATOM 0 H ALA B 3 14.081 9.045 0.155 1.00 5.41 H new ATOM 0 HA ALA B 3 11.477 10.251 0.457 1.00 43.22 H new ATOM 0 HB1 ALA B 3 12.396 11.868 -1.136 1.00 24.23 H new ATOM 0 HB2 ALA B 3 13.541 11.544 0.187 1.00 24.23 H new ATOM 0 HB3 ALA B 3 13.800 10.811 -1.414 1.00 24.23 H new ATOM 383 N ALA B 4 12.189 8.488 -2.214 1.00 61.23 N ATOM 384 CA ALA B 4 11.602 7.825 -3.368 1.00 11.13 C ATOM 385 C ALA B 4 10.398 6.996 -2.917 1.00 1.32 C ATOM 386 O ALA B 4 9.271 7.247 -3.344 1.00 5.04 O ATOM 387 CB ALA B 4 12.667 6.976 -4.065 1.00 34.24 C ATOM 0 H ALA B 4 13.179 8.290 -2.066 1.00 61.23 H new ATOM 0 HA ALA B 4 11.245 8.558 -4.091 1.00 11.13 H new ATOM 0 HB1 ALA B 4 12.227 6.479 -4.930 1.00 34.24 H new ATOM 0 HB2 ALA B 4 13.486 7.616 -4.392 1.00 34.24 H new ATOM 0 HB3 ALA B 4 13.047 6.227 -3.370 1.00 34.24 H new ATOM 393 N LEU B 5 10.676 6.025 -2.059 1.00 15.33 N ATOM 394 CA LEU B 5 9.629 5.158 -1.545 1.00 1.53 C ATOM 395 C LEU B 5 8.518 6.014 -0.933 1.00 41.00 C ATOM 396 O LEU B 5 7.344 5.655 -1.004 1.00 43.40 O ATOM 397 CB LEU B 5 10.215 4.127 -0.578 1.00 10.42 C ATOM 398 CG LEU B 5 10.482 4.619 0.846 1.00 61.32 C ATOM 399 CD1 LEU B 5 9.233 4.479 1.718 1.00 44.23 C ATOM 400 CD2 LEU B 5 11.689 3.904 1.456 1.00 64.13 C ATOM 0 H LEU B 5 11.611 5.820 -1.707 1.00 15.33 H new ATOM 0 HA LEU B 5 9.179 4.583 -2.354 1.00 1.53 H new ATOM 0 HB2 LEU B 5 9.533 3.278 -0.526 1.00 10.42 H new ATOM 0 HB3 LEU B 5 11.152 3.758 -0.995 1.00 10.42 H new ATOM 0 HG LEU B 5 10.726 5.680 0.800 1.00 61.32 H new ATOM 0 HD11 LEU B 5 9.450 4.836 2.725 1.00 44.23 H new ATOM 0 HD12 LEU B 5 8.423 5.070 1.291 1.00 44.23 H new ATOM 0 HD13 LEU B 5 8.935 3.431 1.761 1.00 44.23 H new ATOM 0 HD21 LEU B 5 11.857 4.272 2.468 1.00 64.13 H new ATOM 0 HD22 LEU B 5 11.499 2.831 1.487 1.00 64.13 H new ATOM 0 HD23 LEU B 5 12.573 4.098 0.848 1.00 64.13 H new ATOM 412 N LYS B 6 8.929 7.128 -0.346 1.00 41.35 N ATOM 413 CA LYS B 6 7.984 8.038 0.278 1.00 55.13 C ATOM 414 C LYS B 6 7.046 8.604 -0.791 1.00 31.54 C ATOM 415 O LYS B 6 5.861 8.813 -0.535 1.00 14.11 O ATOM 416 CB LYS B 6 8.722 9.112 1.079 1.00 34.50 C ATOM 417 CG LYS B 6 8.631 8.834 2.581 1.00 5.30 C ATOM 418 CD LYS B 6 9.288 9.958 3.387 1.00 33.31 C ATOM 419 CE LYS B 6 10.192 9.389 4.483 1.00 52.23 C ATOM 420 NZ LYS B 6 11.272 10.346 4.810 1.00 11.01 N ATOM 0 H LYS B 6 9.904 7.421 -0.289 1.00 41.35 H new ATOM 0 HA LYS B 6 7.363 7.506 0.999 1.00 55.13 H new ATOM 0 HB2 LYS B 6 9.768 9.144 0.774 1.00 34.50 H new ATOM 0 HB3 LYS B 6 8.296 10.091 0.860 1.00 34.50 H new ATOM 0 HG2 LYS B 6 7.586 8.735 2.874 1.00 5.30 H new ATOM 0 HG3 LYS B 6 9.117 7.886 2.809 1.00 5.30 H new ATOM 0 HD2 LYS B 6 9.872 10.594 2.722 1.00 33.31 H new ATOM 0 HD3 LYS B 6 8.519 10.587 3.835 1.00 33.31 H new ATOM 0 HE2 LYS B 6 9.603 9.177 5.375 1.00 52.23 H new ATOM 0 HE3 LYS B 6 10.623 8.444 4.153 1.00 52.23 H new ATOM 0 HZ1 LYS B 6 11.877 9.945 5.555 1.00 11.01 H new ATOM 0 HZ2 LYS B 6 11.844 10.528 3.960 1.00 11.01 H new ATOM 0 HZ3 LYS B 6 10.856 11.238 5.145 1.00 11.01 H new ATOM 434 N GLU B 7 7.612 8.835 -1.966 1.00 52.45 N ATOM 435 CA GLU B 7 6.841 9.373 -3.074 1.00 44.10 C ATOM 436 C GLU B 7 5.994 8.272 -3.716 1.00 33.40 C ATOM 437 O GLU B 7 4.899 8.535 -4.212 1.00 5.31 O ATOM 438 CB GLU B 7 7.755 10.033 -4.108 1.00 64.12 C ATOM 439 CG GLU B 7 7.144 11.336 -4.629 1.00 11.25 C ATOM 440 CD GLU B 7 7.857 11.809 -5.897 1.00 72.40 C ATOM 441 OE1 GLU B 7 8.914 12.457 -5.747 1.00 51.20 O ATOM 442 OE2 GLU B 7 7.327 11.509 -6.990 1.00 0.34 O ATOM 0 H GLU B 7 8.595 8.660 -2.175 1.00 52.45 H new ATOM 0 HA GLU B 7 6.171 10.140 -2.686 1.00 44.10 H new ATOM 0 HB2 GLU B 7 8.728 10.237 -3.661 1.00 64.12 H new ATOM 0 HB3 GLU B 7 7.923 9.348 -4.939 1.00 64.12 H new ATOM 0 HG2 GLU B 7 6.085 11.187 -4.838 1.00 11.25 H new ATOM 0 HG3 GLU B 7 7.212 12.106 -3.861 1.00 11.25 H new ATOM 449 N LYS B 8 6.532 7.062 -3.684 1.00 73.23 N ATOM 450 CA LYS B 8 5.839 5.919 -4.256 1.00 41.42 C ATOM 451 C LYS B 8 4.522 5.702 -3.509 1.00 73.50 C ATOM 452 O LYS B 8 3.471 5.547 -4.129 1.00 61.54 O ATOM 453 CB LYS B 8 6.751 4.691 -4.267 1.00 35.41 C ATOM 454 CG LYS B 8 6.821 4.073 -5.665 1.00 65.00 C ATOM 455 CD LYS B 8 8.157 4.395 -6.339 1.00 43.43 C ATOM 456 CE LYS B 8 8.021 4.372 -7.863 1.00 34.34 C ATOM 457 NZ LYS B 8 7.372 5.611 -8.344 1.00 44.44 N ATOM 0 H LYS B 8 7.440 6.848 -3.271 1.00 73.23 H new ATOM 0 HA LYS B 8 5.586 6.108 -5.299 1.00 41.42 H new ATOM 0 HB2 LYS B 8 7.752 4.974 -3.940 1.00 35.41 H new ATOM 0 HB3 LYS B 8 6.380 3.952 -3.557 1.00 35.41 H new ATOM 0 HG2 LYS B 8 6.695 2.992 -5.596 1.00 65.00 H new ATOM 0 HG3 LYS B 8 6.001 4.451 -6.275 1.00 65.00 H new ATOM 0 HD2 LYS B 8 8.504 5.376 -6.016 1.00 43.43 H new ATOM 0 HD3 LYS B 8 8.910 3.672 -6.026 1.00 43.43 H new ATOM 0 HE2 LYS B 8 9.005 4.269 -8.320 1.00 34.34 H new ATOM 0 HE3 LYS B 8 7.435 3.505 -8.169 1.00 34.34 H new ATOM 0 HZ1 LYS B 8 7.439 5.658 -9.381 1.00 44.44 H new ATOM 0 HZ2 LYS B 8 6.371 5.611 -8.061 1.00 44.44 H new ATOM 0 HZ3 LYS B 8 7.849 6.437 -7.929 1.00 44.44 H new ATOM 471 N ILE B 9 4.620 5.697 -2.188 1.00 4.40 N ATOM 472 CA ILE B 9 3.450 5.501 -1.351 1.00 14.12 C ATOM 473 C ILE B 9 2.572 6.752 -1.408 1.00 54.45 C ATOM 474 O ILE B 9 1.350 6.663 -1.293 1.00 63.54 O ATOM 475 CB ILE B 9 3.866 5.108 0.068 1.00 34.44 C ATOM 476 CG1 ILE B 9 4.602 6.256 0.763 1.00 54.12 C ATOM 477 CG2 ILE B 9 4.693 3.820 0.060 1.00 11.10 C ATOM 478 CD1 ILE B 9 3.982 6.557 2.128 1.00 53.32 C ATOM 0 H ILE B 9 5.493 5.826 -1.677 1.00 4.40 H new ATOM 0 HA ILE B 9 2.850 4.671 -1.725 1.00 14.12 H new ATOM 0 HB ILE B 9 2.963 4.909 0.645 1.00 34.44 H new ATOM 0 HG12 ILE B 9 5.654 5.997 0.886 1.00 54.12 H new ATOM 0 HG13 ILE B 9 4.565 7.148 0.138 1.00 54.12 H new ATOM 0 HG21 ILE B 9 4.976 3.563 1.081 1.00 11.10 H new ATOM 0 HG22 ILE B 9 4.101 3.010 -0.368 1.00 11.10 H new ATOM 0 HG23 ILE B 9 5.592 3.968 -0.539 1.00 11.10 H new ATOM 0 HD11 ILE B 9 4.523 7.376 2.601 1.00 53.32 H new ATOM 0 HD12 ILE B 9 2.937 6.839 1.999 1.00 53.32 H new ATOM 0 HD13 ILE B 9 4.043 5.670 2.759 1.00 53.32 H new ATOM 490 N ALA B 10 3.227 7.889 -1.587 1.00 13.42 N ATOM 491 CA ALA B 10 2.521 9.157 -1.661 1.00 62.33 C ATOM 492 C ALA B 10 1.398 9.050 -2.696 1.00 31.23 C ATOM 493 O ALA B 10 0.349 9.674 -2.545 1.00 33.21 O ATOM 494 CB ALA B 10 3.512 10.274 -1.991 1.00 14.51 C ATOM 0 H ALA B 10 4.240 7.959 -1.683 1.00 13.42 H new ATOM 0 HA ALA B 10 2.064 9.399 -0.701 1.00 62.33 H new ATOM 0 HB1 ALA B 10 2.983 11.225 -2.047 1.00 14.51 H new ATOM 0 HB2 ALA B 10 4.273 10.327 -1.212 1.00 14.51 H new ATOM 0 HB3 ALA B 10 3.988 10.067 -2.950 1.00 14.51 H new ATOM 500 N ALA B 11 1.656 8.254 -3.723 1.00 21.13 N ATOM 501 CA ALA B 11 0.681 8.057 -4.781 1.00 31.04 C ATOM 502 C ALA B 11 -0.563 7.379 -4.203 1.00 22.42 C ATOM 503 O ALA B 11 -1.655 7.945 -4.234 1.00 62.40 O ATOM 504 CB ALA B 11 1.313 7.246 -5.914 1.00 11.15 C ATOM 0 H ALA B 11 2.527 7.738 -3.845 1.00 21.13 H new ATOM 0 HA ALA B 11 0.371 9.015 -5.199 1.00 31.04 H new ATOM 0 HB1 ALA B 11 0.581 7.098 -6.708 1.00 11.15 H new ATOM 0 HB2 ALA B 11 2.174 7.784 -6.310 1.00 11.15 H new ATOM 0 HB3 ALA B 11 1.635 6.277 -5.532 1.00 11.15 H new ATOM 510 N LEU B 12 -0.356 6.175 -3.688 1.00 15.30 N ATOM 511 CA LEU B 12 -1.448 5.414 -3.104 1.00 24.44 C ATOM 512 C LEU B 12 -2.114 6.246 -2.006 1.00 61.11 C ATOM 513 O LEU B 12 -3.310 6.104 -1.755 1.00 22.13 O ATOM 514 CB LEU B 12 -0.951 4.048 -2.623 1.00 4.44 C ATOM 515 CG LEU B 12 -0.237 3.189 -3.668 1.00 2.12 C ATOM 516 CD1 LEU B 12 0.887 2.369 -3.030 1.00 72.12 C ATOM 517 CD2 LEU B 12 -1.231 2.306 -4.424 1.00 53.34 C ATOM 0 H LEU B 12 0.551 5.708 -3.663 1.00 15.30 H new ATOM 0 HA LEU B 12 -2.211 5.205 -3.854 1.00 24.44 H new ATOM 0 HB2 LEU B 12 -0.272 4.205 -1.785 1.00 4.44 H new ATOM 0 HB3 LEU B 12 -1.804 3.487 -2.241 1.00 4.44 H new ATOM 0 HG LEU B 12 0.224 3.854 -4.398 1.00 2.12 H new ATOM 0 HD11 LEU B 12 1.378 1.768 -3.795 1.00 72.12 H new ATOM 0 HD12 LEU B 12 1.614 3.041 -2.575 1.00 72.12 H new ATOM 0 HD13 LEU B 12 0.470 1.714 -2.265 1.00 72.12 H new ATOM 0 HD21 LEU B 12 -0.697 1.706 -5.161 1.00 53.34 H new ATOM 0 HD22 LEU B 12 -1.741 1.648 -3.721 1.00 53.34 H new ATOM 0 HD23 LEU B 12 -1.964 2.934 -4.930 1.00 53.34 H new ATOM 529 N LYS B 13 -1.312 7.097 -1.383 1.00 50.24 N ATOM 530 CA LYS B 13 -1.810 7.952 -0.320 1.00 23.24 C ATOM 531 C LYS B 13 -2.837 8.928 -0.895 1.00 12.50 C ATOM 532 O LYS B 13 -3.843 9.227 -0.252 1.00 23.14 O ATOM 533 CB LYS B 13 -0.649 8.638 0.404 1.00 23.22 C ATOM 534 CG LYS B 13 -1.130 9.330 1.681 1.00 30.34 C ATOM 535 CD LYS B 13 -0.089 10.329 2.189 1.00 12.03 C ATOM 536 CE LYS B 13 0.700 9.748 3.365 1.00 62.43 C ATOM 537 NZ LYS B 13 1.909 10.561 3.630 1.00 35.33 N ATOM 0 H LYS B 13 -0.321 7.212 -1.594 1.00 50.24 H new ATOM 0 HA LYS B 13 -2.322 7.359 0.437 1.00 23.24 H new ATOM 0 HB2 LYS B 13 0.116 7.902 0.651 1.00 23.22 H new ATOM 0 HB3 LYS B 13 -0.185 9.370 -0.257 1.00 23.22 H new ATOM 0 HG2 LYS B 13 -2.070 9.846 1.487 1.00 30.34 H new ATOM 0 HG3 LYS B 13 -1.329 8.584 2.450 1.00 30.34 H new ATOM 0 HD2 LYS B 13 0.595 10.590 1.381 1.00 12.03 H new ATOM 0 HD3 LYS B 13 -0.584 11.250 2.498 1.00 12.03 H new ATOM 0 HE2 LYS B 13 0.071 9.720 4.255 1.00 62.43 H new ATOM 0 HE3 LYS B 13 0.987 8.720 3.146 1.00 62.43 H new ATOM 0 HZ1 LYS B 13 2.433 10.153 4.431 1.00 35.33 H new ATOM 0 HZ2 LYS B 13 2.516 10.566 2.786 1.00 35.33 H new ATOM 0 HZ3 LYS B 13 1.628 11.536 3.860 1.00 35.33 H new ATOM 551 N GLU B 14 -2.550 9.400 -2.099 1.00 31.31 N ATOM 552 CA GLU B 14 -3.437 10.336 -2.768 1.00 24.53 C ATOM 553 C GLU B 14 -4.687 9.613 -3.274 1.00 14.42 C ATOM 554 O GLU B 14 -5.760 10.209 -3.362 1.00 42.41 O ATOM 555 CB GLU B 14 -2.716 11.051 -3.912 1.00 14.10 C ATOM 556 CG GLU B 14 -1.786 12.142 -3.378 1.00 13.51 C ATOM 557 CD GLU B 14 -2.503 13.493 -3.317 1.00 62.13 C ATOM 558 OE1 GLU B 14 -2.840 14.006 -4.406 1.00 71.53 O ATOM 559 OE2 GLU B 14 -2.697 13.982 -2.183 1.00 71.25 O ATOM 0 H GLU B 14 -1.715 9.151 -2.629 1.00 31.31 H new ATOM 0 HA GLU B 14 -3.746 11.093 -2.047 1.00 24.53 H new ATOM 0 HB2 GLU B 14 -2.140 10.329 -4.491 1.00 14.10 H new ATOM 0 HB3 GLU B 14 -3.448 11.492 -4.589 1.00 14.10 H new ATOM 0 HG2 GLU B 14 -1.432 11.869 -2.384 1.00 13.51 H new ATOM 0 HG3 GLU B 14 -0.907 12.221 -4.018 1.00 13.51 H new ATOM 566 N LYS B 15 -4.508 8.340 -3.592 1.00 53.35 N ATOM 567 CA LYS B 15 -5.609 7.530 -4.087 1.00 12.21 C ATOM 568 C LYS B 15 -6.632 7.328 -2.967 1.00 1.41 C ATOM 569 O LYS B 15 -7.817 7.604 -3.147 1.00 44.11 O ATOM 570 CB LYS B 15 -5.085 6.222 -4.684 1.00 40.12 C ATOM 571 CG LYS B 15 -6.145 5.560 -5.566 1.00 60.34 C ATOM 572 CD LYS B 15 -5.900 5.869 -7.044 1.00 44.34 C ATOM 573 CE LYS B 15 -6.231 4.659 -7.920 1.00 51.01 C ATOM 574 NZ LYS B 15 -5.553 4.768 -9.231 1.00 64.34 N ATOM 0 H LYS B 15 -3.617 7.849 -3.517 1.00 53.35 H new ATOM 0 HA LYS B 15 -6.123 8.042 -4.900 1.00 12.21 H new ATOM 0 HB2 LYS B 15 -4.189 6.420 -5.272 1.00 40.12 H new ATOM 0 HB3 LYS B 15 -4.797 5.542 -3.883 1.00 40.12 H new ATOM 0 HG2 LYS B 15 -6.132 4.481 -5.409 1.00 60.34 H new ATOM 0 HG3 LYS B 15 -7.135 5.912 -5.277 1.00 60.34 H new ATOM 0 HD2 LYS B 15 -6.510 6.720 -7.347 1.00 44.34 H new ATOM 0 HD3 LYS B 15 -4.859 6.155 -7.192 1.00 44.34 H new ATOM 0 HE2 LYS B 15 -5.920 3.743 -7.418 1.00 51.01 H new ATOM 0 HE3 LYS B 15 -7.309 4.592 -8.066 1.00 51.01 H new ATOM 0 HZ1 LYS B 15 -5.788 3.939 -9.813 1.00 64.34 H new ATOM 0 HZ2 LYS B 15 -5.870 5.632 -9.715 1.00 64.34 H new ATOM 0 HZ3 LYS B 15 -4.524 4.809 -9.087 1.00 64.34 H new ATOM 588 N ILE B 16 -6.135 6.850 -1.836 1.00 74.52 N ATOM 589 CA ILE B 16 -6.992 6.608 -0.687 1.00 4.20 C ATOM 590 C ILE B 16 -7.492 7.946 -0.139 1.00 30.02 C ATOM 591 O ILE B 16 -8.599 8.029 0.392 1.00 33.11 O ATOM 592 CB ILE B 16 -6.266 5.750 0.352 1.00 0.21 C ATOM 593 CG1 ILE B 16 -7.262 5.030 1.262 1.00 61.24 C ATOM 594 CG2 ILE B 16 -5.264 6.587 1.149 1.00 5.24 C ATOM 595 CD1 ILE B 16 -7.648 5.906 2.455 1.00 33.04 C ATOM 0 H ILE B 16 -5.151 6.624 -1.690 1.00 74.52 H new ATOM 0 HA ILE B 16 -7.871 6.035 -0.981 1.00 4.20 H new ATOM 0 HB ILE B 16 -5.699 4.983 -0.175 1.00 0.21 H new ATOM 0 HG12 ILE B 16 -8.155 4.768 0.694 1.00 61.24 H new ATOM 0 HG13 ILE B 16 -6.826 4.097 1.618 1.00 61.24 H new ATOM 0 HG21 ILE B 16 -4.762 5.954 1.880 1.00 5.24 H new ATOM 0 HG22 ILE B 16 -4.526 7.014 0.470 1.00 5.24 H new ATOM 0 HG23 ILE B 16 -5.790 7.390 1.665 1.00 5.24 H new ATOM 0 HD11 ILE B 16 -8.357 5.370 3.086 1.00 33.04 H new ATOM 0 HD12 ILE B 16 -6.756 6.146 3.034 1.00 33.04 H new ATOM 0 HD13 ILE B 16 -8.106 6.828 2.096 1.00 33.04 H new ATOM 607 N ALA B 17 -6.653 8.960 -0.285 1.00 4.30 N ATOM 608 CA ALA B 17 -6.995 10.290 0.189 1.00 41.34 C ATOM 609 C ALA B 17 -8.387 10.666 -0.326 1.00 14.34 C ATOM 610 O ALA B 17 -9.087 11.463 0.297 1.00 10.32 O ATOM 611 CB ALA B 17 -5.921 11.283 -0.258 1.00 14.32 C ATOM 0 H ALA B 17 -5.736 8.887 -0.725 1.00 4.30 H new ATOM 0 HA ALA B 17 -7.027 10.314 1.278 1.00 41.34 H new ATOM 0 HB1 ALA B 17 -6.178 12.281 0.098 1.00 14.32 H new ATOM 0 HB2 ALA B 17 -4.957 10.987 0.156 1.00 14.32 H new ATOM 0 HB3 ALA B 17 -5.862 11.290 -1.346 1.00 14.32 H new ATOM 617 N ALA B 18 -8.745 10.076 -1.456 1.00 15.04 N ATOM 618 CA ALA B 18 -10.040 10.340 -2.059 1.00 72.44 C ATOM 619 C ALA B 18 -11.109 9.504 -1.350 1.00 4.11 C ATOM 620 O ALA B 18 -12.248 9.944 -1.200 1.00 2.53 O ATOM 621 CB ALA B 18 -9.973 10.047 -3.560 1.00 72.45 C ATOM 0 H ALA B 18 -8.161 9.416 -1.970 1.00 15.04 H new ATOM 0 HA ALA B 18 -10.311 11.389 -1.942 1.00 72.44 H new ATOM 0 HB1 ALA B 18 -10.944 10.245 -4.013 1.00 72.45 H new ATOM 0 HB2 ALA B 18 -9.220 10.686 -4.022 1.00 72.45 H new ATOM 0 HB3 ALA B 18 -9.707 9.002 -3.715 1.00 72.45 H new ATOM 627 N LEU B 19 -10.703 8.314 -0.932 1.00 44.45 N ATOM 628 CA LEU B 19 -11.611 7.414 -0.243 1.00 53.11 C ATOM 629 C LEU B 19 -12.022 8.036 1.093 1.00 11.01 C ATOM 630 O LEU B 19 -13.209 8.120 1.405 1.00 41.25 O ATOM 631 CB LEU B 19 -10.988 6.024 -0.108 1.00 23.42 C ATOM 632 CG LEU B 19 -11.665 5.078 0.886 1.00 21.35 C ATOM 633 CD1 LEU B 19 -13.000 4.571 0.339 1.00 42.23 C ATOM 634 CD2 LEU B 19 -10.732 3.928 1.273 1.00 0.54 C ATOM 0 H LEU B 19 -9.757 7.953 -1.057 1.00 44.45 H new ATOM 0 HA LEU B 19 -12.522 7.274 -0.824 1.00 53.11 H new ATOM 0 HB2 LEU B 19 -10.990 5.550 -1.089 1.00 23.42 H new ATOM 0 HB3 LEU B 19 -9.945 6.142 0.186 1.00 23.42 H new ATOM 0 HG LEU B 19 -11.881 5.638 1.796 1.00 21.35 H new ATOM 0 HD11 LEU B 19 -13.460 3.901 1.065 1.00 42.23 H new ATOM 0 HD12 LEU B 19 -13.663 5.417 0.155 1.00 42.23 H new ATOM 0 HD13 LEU B 19 -12.830 4.034 -0.594 1.00 42.23 H new ATOM 0 HD21 LEU B 19 -11.238 3.271 1.980 1.00 0.54 H new ATOM 0 HD22 LEU B 19 -10.462 3.362 0.381 1.00 0.54 H new ATOM 0 HD23 LEU B 19 -9.830 4.331 1.734 1.00 0.54 H new ATOM 646 N LYS B 20 -11.017 8.455 1.847 1.00 14.44 N ATOM 647 CA LYS B 20 -11.258 9.068 3.143 1.00 33.32 C ATOM 648 C LYS B 20 -12.284 10.192 2.988 1.00 62.01 C ATOM 649 O LYS B 20 -13.291 10.221 3.695 1.00 12.20 O ATOM 650 CB LYS B 20 -9.941 9.520 3.776 1.00 1.02 C ATOM 651 CG LYS B 20 -10.110 9.767 5.277 1.00 71.12 C ATOM 652 CD LYS B 20 -9.039 9.025 6.079 1.00 74.43 C ATOM 653 CE LYS B 20 -8.654 9.807 7.336 1.00 65.23 C ATOM 654 NZ LYS B 20 -7.254 10.279 7.243 1.00 54.44 N ATOM 0 H LYS B 20 -10.034 8.382 1.586 1.00 14.44 H new ATOM 0 HA LYS B 20 -11.683 8.341 3.835 1.00 33.32 H new ATOM 0 HB2 LYS B 20 -9.176 8.761 3.613 1.00 1.02 H new ATOM 0 HB3 LYS B 20 -9.594 10.432 3.290 1.00 1.02 H new ATOM 0 HG2 LYS B 20 -10.048 10.836 5.483 1.00 71.12 H new ATOM 0 HG3 LYS B 20 -11.100 9.438 5.594 1.00 71.12 H new ATOM 0 HD2 LYS B 20 -9.408 8.038 6.359 1.00 74.43 H new ATOM 0 HD3 LYS B 20 -8.157 8.871 5.458 1.00 74.43 H new ATOM 0 HE2 LYS B 20 -9.324 10.658 7.462 1.00 65.23 H new ATOM 0 HE3 LYS B 20 -8.773 9.175 8.216 1.00 65.23 H new ATOM 0 HZ1 LYS B 20 -7.008 10.808 8.104 1.00 54.44 H new ATOM 0 HZ2 LYS B 20 -6.618 9.462 7.145 1.00 54.44 H new ATOM 0 HZ3 LYS B 20 -7.151 10.899 6.414 1.00 54.44 H new ATOM 668 N GLU B 21 -11.993 11.091 2.059 1.00 55.32 N ATOM 669 CA GLU B 21 -12.878 12.215 1.802 1.00 20.11 C ATOM 670 C GLU B 21 -13.237 12.919 3.112 1.00 35.34 C ATOM 671 O GLU B 21 -12.379 13.116 3.970 1.00 24.14 O ATOM 672 CB GLU B 21 -14.138 11.762 1.061 1.00 45.25 C ATOM 673 CG GLU B 21 -14.162 12.316 -0.366 1.00 14.34 C ATOM 674 CD GLU B 21 -15.271 11.659 -1.191 1.00 5.15 C ATOM 675 OE1 GLU B 21 -15.328 10.410 -1.170 1.00 23.03 O ATOM 676 OE2 GLU B 21 -16.036 12.419 -1.822 1.00 5.31 O ATOM 0 H GLU B 21 -11.157 11.064 1.475 1.00 55.32 H new ATOM 0 HA GLU B 21 -12.354 12.925 1.162 1.00 20.11 H new ATOM 0 HB2 GLU B 21 -14.177 10.673 1.033 1.00 45.25 H new ATOM 0 HB3 GLU B 21 -15.023 12.099 1.601 1.00 45.25 H new ATOM 0 HG2 GLU B 21 -14.315 13.395 -0.338 1.00 14.34 H new ATOM 0 HG3 GLU B 21 -13.198 12.143 -0.843 1.00 14.34 H new TER 683 GLU B 21