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+ 167:sc= -0.456 (180deg=-1.05) 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 16.551 -1.474 3.238 1.00 11.00 N ATOM 2 CA GLU A 1 15.434 -0.628 3.624 1.00 43.05 C ATOM 3 C GLU A 1 14.717 -0.095 2.382 1.00 53.40 C ATOM 4 O GLU A 1 14.236 1.037 2.376 1.00 14.32 O ATOM 5 CB GLU A 1 15.900 0.520 4.523 1.00 12.43 C ATOM 6 CG GLU A 1 17.193 1.143 3.991 1.00 74.11 C ATOM 7 CD GLU A 1 18.419 0.506 4.649 1.00 23.22 C ATOM 8 OE1 GLU A 1 18.574 0.707 5.872 1.00 1.24 O ATOM 9 OE2 GLU A 1 19.173 -0.166 3.912 1.00 21.12 O ATOM 0 H1 GLU A 1 17.156 -1.649 4.066 1.00 11.00 H new ATOM 0 H2 GLU A 1 16.191 -2.380 2.874 1.00 11.00 H new ATOM 0 H3 GLU A 1 17.106 -1.000 2.497 1.00 11.00 H new ATOM 0 HA GLU A 1 14.729 -1.231 4.196 1.00 43.05 H new ATOM 0 HB2 GLU A 1 15.122 1.281 4.580 1.00 12.43 H new ATOM 0 HB3 GLU A 1 16.060 0.151 5.536 1.00 12.43 H new ATOM 0 HG2 GLU A 1 17.246 1.012 2.910 1.00 74.11 H new ATOM 0 HG3 GLU A 1 17.189 2.216 4.182 1.00 74.11 H new ATOM 16 N ILE A 2 14.668 -0.937 1.360 1.00 65.11 N ATOM 17 CA ILE A 2 14.018 -0.565 0.115 1.00 4.32 C ATOM 18 C ILE A 2 12.925 -1.584 -0.210 1.00 53.43 C ATOM 19 O ILE A 2 11.816 -1.212 -0.586 1.00 72.51 O ATOM 20 CB ILE A 2 15.052 -0.395 -1.000 1.00 4.35 C ATOM 21 CG1 ILE A 2 16.114 -1.495 -0.933 1.00 2.04 C ATOM 22 CG2 ILE A 2 15.672 1.003 -0.966 1.00 42.55 C ATOM 23 CD1 ILE A 2 17.084 -1.392 -2.113 1.00 23.00 C ATOM 0 H ILE A 2 15.068 -1.875 1.369 1.00 65.11 H new ATOM 0 HA ILE A 2 13.530 0.404 0.216 1.00 4.32 H new ATOM 0 HB ILE A 2 14.542 -0.496 -1.958 1.00 4.35 H new ATOM 0 HG12 ILE A 2 16.666 -1.417 0.004 1.00 2.04 H new ATOM 0 HG13 ILE A 2 15.632 -2.472 -0.938 1.00 2.04 H new ATOM 0 HG21 ILE A 2 16.403 1.096 -1.769 1.00 42.55 H new ATOM 0 HG22 ILE A 2 14.890 1.751 -1.098 1.00 42.55 H new ATOM 0 HG23 ILE A 2 16.165 1.159 -0.006 1.00 42.55 H new ATOM 0 HD11 ILE A 2 17.829 -2.185 -2.042 1.00 23.00 H new ATOM 0 HD12 ILE A 2 16.532 -1.495 -3.047 1.00 23.00 H new ATOM 0 HD13 ILE A 2 17.582 -0.423 -2.091 1.00 23.00 H new ATOM 35 N ALA A 3 13.278 -2.852 -0.052 1.00 44.52 N ATOM 36 CA ALA A 3 12.341 -3.929 -0.323 1.00 63.13 C ATOM 37 C ALA A 3 11.088 -3.737 0.534 1.00 1.23 C ATOM 38 O ALA A 3 10.014 -4.224 0.186 1.00 32.41 O ATOM 39 CB ALA A 3 13.022 -5.275 -0.068 1.00 63.21 C ATOM 0 H ALA A 3 14.200 -3.157 0.260 1.00 44.52 H new ATOM 0 HA ALA A 3 12.031 -3.914 -1.368 1.00 63.13 H new ATOM 0 HB1 ALA A 3 12.319 -6.083 -0.271 1.00 63.21 H new ATOM 0 HB2 ALA A 3 13.888 -5.374 -0.722 1.00 63.21 H new ATOM 0 HB3 ALA A 3 13.345 -5.328 0.972 1.00 63.21 H new ATOM 45 N ALA A 4 11.268 -3.027 1.638 1.00 33.31 N ATOM 46 CA ALA A 4 10.166 -2.766 2.547 1.00 4.23 C ATOM 47 C ALA A 4 9.324 -1.610 2.002 1.00 51.14 C ATOM 48 O ALA A 4 8.121 -1.542 2.253 1.00 3.24 O ATOM 49 CB ALA A 4 10.716 -2.478 3.946 1.00 63.43 C ATOM 0 H ALA A 4 12.161 -2.625 1.923 1.00 33.31 H new ATOM 0 HA ALA A 4 9.517 -3.638 2.625 1.00 4.23 H new ATOM 0 HB1 ALA A 4 9.889 -2.282 4.629 1.00 63.43 H new ATOM 0 HB2 ALA A 4 11.282 -3.340 4.299 1.00 63.43 H new ATOM 0 HB3 ALA A 4 11.369 -1.606 3.908 1.00 63.43 H new ATOM 55 N LEU A 5 9.989 -0.731 1.267 1.00 35.13 N ATOM 56 CA LEU A 5 9.317 0.418 0.684 1.00 73.13 C ATOM 57 C LEU A 5 8.179 -0.065 -0.217 1.00 73.11 C ATOM 58 O LEU A 5 7.082 0.489 -0.188 1.00 70.53 O ATOM 59 CB LEU A 5 10.323 1.323 -0.028 1.00 22.24 C ATOM 60 CG LEU A 5 10.411 1.165 -1.548 1.00 74.55 C ATOM 61 CD1 LEU A 5 9.126 1.651 -2.224 1.00 13.52 C ATOM 62 CD2 LEU A 5 11.651 1.867 -2.102 1.00 31.44 C ATOM 0 H LEU A 5 10.986 -0.791 1.062 1.00 35.13 H new ATOM 0 HA LEU A 5 8.868 1.032 1.464 1.00 73.13 H new ATOM 0 HB2 LEU A 5 10.070 2.360 0.195 1.00 22.24 H new ATOM 0 HB3 LEU A 5 11.311 1.137 0.394 1.00 22.24 H new ATOM 0 HG LEU A 5 10.514 0.104 -1.776 1.00 74.55 H new ATOM 0 HD11 LEU A 5 9.214 1.528 -3.303 1.00 13.52 H new ATOM 0 HD12 LEU A 5 8.280 1.068 -1.860 1.00 13.52 H new ATOM 0 HD13 LEU A 5 8.968 2.704 -1.990 1.00 13.52 H new ATOM 0 HD21 LEU A 5 11.689 1.739 -3.184 1.00 31.44 H new ATOM 0 HD22 LEU A 5 11.604 2.930 -1.864 1.00 31.44 H new ATOM 0 HD23 LEU A 5 12.545 1.434 -1.654 1.00 31.44 H new ATOM 74 N GLU A 6 8.480 -1.094 -0.996 1.00 11.20 N ATOM 75 CA GLU A 6 7.496 -1.658 -1.904 1.00 22.13 C ATOM 76 C GLU A 6 6.472 -2.489 -1.128 1.00 4.12 C ATOM 77 O GLU A 6 5.291 -2.505 -1.473 1.00 75.30 O ATOM 78 CB GLU A 6 8.170 -2.497 -2.992 1.00 2.04 C ATOM 79 CG GLU A 6 8.533 -1.635 -4.202 1.00 12.15 C ATOM 80 CD GLU A 6 8.509 -2.461 -5.490 1.00 31.33 C ATOM 81 OE1 GLU A 6 9.087 -3.570 -5.464 1.00 64.20 O ATOM 82 OE2 GLU A 6 7.914 -1.965 -6.471 1.00 5.45 O ATOM 0 H GLU A 6 9.391 -1.552 -1.017 1.00 11.20 H new ATOM 0 HA GLU A 6 6.973 -0.838 -2.395 1.00 22.13 H new ATOM 0 HB2 GLU A 6 9.069 -2.965 -2.591 1.00 2.04 H new ATOM 0 HB3 GLU A 6 7.503 -3.302 -3.301 1.00 2.04 H new ATOM 0 HG2 GLU A 6 7.832 -0.805 -4.285 1.00 12.15 H new ATOM 0 HG3 GLU A 6 9.524 -1.203 -4.061 1.00 12.15 H new ATOM 89 N LYS A 7 6.961 -3.158 -0.095 1.00 42.21 N ATOM 90 CA LYS A 7 6.103 -3.988 0.734 1.00 31.14 C ATOM 91 C LYS A 7 5.142 -3.095 1.521 1.00 21.11 C ATOM 92 O LYS A 7 4.055 -3.528 1.898 1.00 72.01 O ATOM 93 CB LYS A 7 6.943 -4.914 1.615 1.00 75.32 C ATOM 94 CG LYS A 7 6.051 -5.869 2.413 1.00 2.14 C ATOM 95 CD LYS A 7 6.607 -6.088 3.822 1.00 32.21 C ATOM 96 CE LYS A 7 6.198 -7.459 4.364 1.00 55.14 C ATOM 97 NZ LYS A 7 7.029 -7.823 5.534 1.00 44.03 N ATOM 0 H LYS A 7 7.941 -3.143 0.187 1.00 42.21 H new ATOM 0 HA LYS A 7 5.493 -4.644 0.113 1.00 31.14 H new ATOM 0 HB2 LYS A 7 7.631 -5.487 0.994 1.00 75.32 H new ATOM 0 HB3 LYS A 7 7.549 -4.320 2.299 1.00 75.32 H new ATOM 0 HG2 LYS A 7 5.041 -5.463 2.475 1.00 2.14 H new ATOM 0 HG3 LYS A 7 5.979 -6.825 1.894 1.00 2.14 H new ATOM 0 HD2 LYS A 7 7.694 -6.009 3.805 1.00 32.21 H new ATOM 0 HD3 LYS A 7 6.241 -5.306 4.487 1.00 32.21 H new ATOM 0 HE2 LYS A 7 5.146 -7.445 4.648 1.00 55.14 H new ATOM 0 HE3 LYS A 7 6.308 -8.212 3.584 1.00 55.14 H new ATOM 0 HZ1 LYS A 7 6.738 -8.756 5.889 1.00 44.03 H new ATOM 0 HZ2 LYS A 7 8.030 -7.856 5.252 1.00 44.03 H new ATOM 0 HZ3 LYS A 7 6.904 -7.113 6.283 1.00 44.03 H new ATOM 111 N GLU A 8 5.579 -1.865 1.746 1.00 44.45 N ATOM 112 CA GLU A 8 4.771 -0.907 2.482 1.00 0.40 C ATOM 113 C GLU A 8 3.658 -0.354 1.589 1.00 3.34 C ATOM 114 O GLU A 8 2.486 -0.388 1.959 1.00 4.20 O ATOM 115 CB GLU A 8 5.637 0.223 3.043 1.00 65.11 C ATOM 116 CG GLU A 8 5.038 0.782 4.336 1.00 41.40 C ATOM 117 CD GLU A 8 6.125 1.017 5.387 1.00 53.23 C ATOM 118 OE1 GLU A 8 6.959 1.918 5.150 1.00 31.32 O ATOM 119 OE2 GLU A 8 6.097 0.290 6.403 1.00 35.14 O ATOM 0 H GLU A 8 6.482 -1.509 1.432 1.00 44.45 H new ATOM 0 HA GLU A 8 4.311 -1.421 3.326 1.00 0.40 H new ATOM 0 HB2 GLU A 8 6.644 -0.147 3.235 1.00 65.11 H new ATOM 0 HB3 GLU A 8 5.725 1.020 2.304 1.00 65.11 H new ATOM 0 HG2 GLU A 8 4.521 1.719 4.126 1.00 41.40 H new ATOM 0 HG3 GLU A 8 4.294 0.088 4.726 1.00 41.40 H new ATOM 126 N ILE A 9 4.066 0.143 0.431 1.00 63.33 N ATOM 127 CA ILE A 9 3.118 0.702 -0.518 1.00 63.34 C ATOM 128 C ILE A 9 2.263 -0.423 -1.103 1.00 21.32 C ATOM 129 O ILE A 9 1.138 -0.190 -1.543 1.00 24.54 O ATOM 130 CB ILE A 9 3.846 1.535 -1.576 1.00 15.12 C ATOM 131 CG1 ILE A 9 4.910 0.701 -2.292 1.00 31.50 C ATOM 132 CG2 ILE A 9 4.432 2.808 -0.963 1.00 32.04 C ATOM 133 CD1 ILE A 9 4.779 0.834 -3.811 1.00 70.43 C ATOM 0 H ILE A 9 5.040 0.170 0.128 1.00 63.33 H new ATOM 0 HA ILE A 9 2.438 1.390 -0.015 1.00 63.34 H new ATOM 0 HB ILE A 9 3.120 1.845 -2.327 1.00 15.12 H new ATOM 0 HG12 ILE A 9 5.903 1.025 -1.979 1.00 31.50 H new ATOM 0 HG13 ILE A 9 4.811 -0.346 -2.005 1.00 31.50 H new ATOM 0 HG21 ILE A 9 4.944 3.382 -1.736 1.00 32.04 H new ATOM 0 HG22 ILE A 9 3.629 3.409 -0.536 1.00 32.04 H new ATOM 0 HG23 ILE A 9 5.141 2.541 -0.179 1.00 32.04 H new ATOM 0 HD11 ILE A 9 5.547 0.232 -4.297 1.00 70.43 H new ATOM 0 HD12 ILE A 9 3.794 0.487 -4.123 1.00 70.43 H new ATOM 0 HD13 ILE A 9 4.903 1.879 -4.097 1.00 70.43 H new ATOM 145 N ALA A 10 2.829 -1.621 -1.088 1.00 35.42 N ATOM 146 CA ALA A 10 2.133 -2.784 -1.611 1.00 71.20 C ATOM 147 C ALA A 10 0.733 -2.855 -0.997 1.00 10.12 C ATOM 148 O ALA A 10 -0.195 -3.375 -1.615 1.00 1.51 O ATOM 149 CB ALA A 10 2.957 -4.042 -1.330 1.00 34.51 C ATOM 0 H ALA A 10 3.762 -1.811 -0.722 1.00 35.42 H new ATOM 0 HA ALA A 10 2.015 -2.706 -2.692 1.00 71.20 H new ATOM 0 HB1 ALA A 10 2.435 -4.914 -1.722 1.00 34.51 H new ATOM 0 HB2 ALA A 10 3.931 -3.955 -1.812 1.00 34.51 H new ATOM 0 HB3 ALA A 10 3.094 -4.155 -0.255 1.00 34.51 H new ATOM 155 N ALA A 11 0.625 -2.325 0.213 1.00 31.34 N ATOM 156 CA ALA A 11 -0.645 -2.322 0.918 1.00 21.25 C ATOM 157 C ALA A 11 -1.648 -1.458 0.149 1.00 11.31 C ATOM 158 O ALA A 11 -2.827 -1.797 0.064 1.00 32.42 O ATOM 159 CB ALA A 11 -0.432 -1.832 2.352 1.00 64.23 C ATOM 0 H ALA A 11 1.397 -1.895 0.723 1.00 31.34 H new ATOM 0 HA ALA A 11 -1.055 -3.330 0.976 1.00 21.25 H new ATOM 0 HB1 ALA A 11 -1.385 -1.830 2.881 1.00 64.23 H new ATOM 0 HB2 ALA A 11 0.265 -2.496 2.863 1.00 64.23 H new ATOM 0 HB3 ALA A 11 -0.024 -0.821 2.334 1.00 64.23 H new ATOM 165 N LEU A 12 -1.141 -0.359 -0.390 1.00 43.43 N ATOM 166 CA LEU A 12 -1.978 0.556 -1.148 1.00 64.11 C ATOM 167 C LEU A 12 -2.877 -0.245 -2.091 1.00 12.05 C ATOM 168 O LEU A 12 -4.087 -0.029 -2.134 1.00 23.43 O ATOM 169 CB LEU A 12 -1.119 1.604 -1.858 1.00 2.44 C ATOM 170 CG LEU A 12 -1.875 2.630 -2.703 1.00 24.12 C ATOM 171 CD1 LEU A 12 -2.381 2.003 -4.004 1.00 24.13 C ATOM 172 CD2 LEU A 12 -3.005 3.276 -1.900 1.00 62.54 C ATOM 0 H LEU A 12 -0.162 -0.082 -0.317 1.00 43.43 H new ATOM 0 HA LEU A 12 -2.634 1.115 -0.481 1.00 64.11 H new ATOM 0 HB2 LEU A 12 -0.538 2.139 -1.106 1.00 2.44 H new ATOM 0 HB3 LEU A 12 -0.407 1.086 -2.501 1.00 2.44 H new ATOM 0 HG LEU A 12 -1.181 3.424 -2.978 1.00 24.12 H new ATOM 0 HD11 LEU A 12 -2.915 2.754 -4.586 1.00 24.13 H new ATOM 0 HD12 LEU A 12 -1.535 1.630 -4.581 1.00 24.13 H new ATOM 0 HD13 LEU A 12 -3.054 1.177 -3.772 1.00 24.13 H new ATOM 0 HD21 LEU A 12 -3.526 4.002 -2.524 1.00 62.54 H new ATOM 0 HD22 LEU A 12 -3.706 2.507 -1.575 1.00 62.54 H new ATOM 0 HD23 LEU A 12 -2.589 3.780 -1.028 1.00 62.54 H new ATOM 184 N GLU A 13 -2.250 -1.153 -2.825 1.00 63.11 N ATOM 185 CA GLU A 13 -2.979 -1.987 -3.766 1.00 35.35 C ATOM 186 C GLU A 13 -4.134 -2.699 -3.060 1.00 32.05 C ATOM 187 O GLU A 13 -5.213 -2.855 -3.630 1.00 44.23 O ATOM 188 CB GLU A 13 -2.046 -2.994 -4.442 1.00 0.34 C ATOM 189 CG GLU A 13 -2.473 -3.251 -5.889 1.00 53.30 C ATOM 190 CD GLU A 13 -1.579 -4.306 -6.545 1.00 54.43 C ATOM 191 OE1 GLU A 13 -1.795 -5.499 -6.244 1.00 35.40 O ATOM 192 OE2 GLU A 13 -0.699 -3.895 -7.332 1.00 63.24 O ATOM 0 H GLU A 13 -1.246 -1.329 -2.787 1.00 63.11 H new ATOM 0 HA GLU A 13 -3.394 -1.346 -4.544 1.00 35.35 H new ATOM 0 HB2 GLU A 13 -1.023 -2.618 -4.422 1.00 0.34 H new ATOM 0 HB3 GLU A 13 -2.052 -3.931 -3.885 1.00 0.34 H new ATOM 0 HG2 GLU A 13 -3.511 -3.583 -5.912 1.00 53.30 H new ATOM 0 HG3 GLU A 13 -2.423 -2.322 -6.457 1.00 53.30 H new ATOM 199 N LYS A 14 -3.869 -3.113 -1.830 1.00 1.20 N ATOM 200 CA LYS A 14 -4.873 -3.805 -1.040 1.00 61.11 C ATOM 201 C LYS A 14 -5.906 -2.795 -0.538 1.00 64.30 C ATOM 202 O LYS A 14 -7.058 -3.148 -0.295 1.00 72.15 O ATOM 203 CB LYS A 14 -4.212 -4.614 0.078 1.00 23.43 C ATOM 204 CG LYS A 14 -4.649 -6.080 0.025 1.00 44.44 C ATOM 205 CD LYS A 14 -4.417 -6.769 1.371 1.00 52.52 C ATOM 206 CE LYS A 14 -4.582 -8.285 1.247 1.00 35.30 C ATOM 207 NZ LYS A 14 -5.881 -8.713 1.815 1.00 25.14 N ATOM 0 H LYS A 14 -2.973 -2.982 -1.361 1.00 1.20 H new ATOM 0 HA LYS A 14 -5.407 -4.530 -1.654 1.00 61.11 H new ATOM 0 HB2 LYS A 14 -3.128 -4.550 -0.014 1.00 23.43 H new ATOM 0 HB3 LYS A 14 -4.475 -4.187 1.046 1.00 23.43 H new ATOM 0 HG2 LYS A 14 -5.704 -6.139 -0.241 1.00 44.44 H new ATOM 0 HG3 LYS A 14 -4.094 -6.601 -0.755 1.00 44.44 H new ATOM 0 HD2 LYS A 14 -3.416 -6.537 1.734 1.00 52.52 H new ATOM 0 HD3 LYS A 14 -5.121 -6.382 2.108 1.00 52.52 H new ATOM 0 HE2 LYS A 14 -4.522 -8.579 0.199 1.00 35.30 H new ATOM 0 HE3 LYS A 14 -3.767 -8.789 1.767 1.00 35.30 H new ATOM 0 HZ1 LYS A 14 -5.977 -9.744 1.723 1.00 25.14 H new ATOM 0 HZ2 LYS A 14 -5.924 -8.450 2.820 1.00 25.14 H new ATOM 0 HZ3 LYS A 14 -6.655 -8.246 1.301 1.00 25.14 H new ATOM 221 N GLU A 15 -5.457 -1.556 -0.399 1.00 10.03 N ATOM 222 CA GLU A 15 -6.328 -0.491 0.068 1.00 54.20 C ATOM 223 C GLU A 15 -7.356 -0.135 -1.007 1.00 21.13 C ATOM 224 O GLU A 15 -8.556 -0.108 -0.739 1.00 41.01 O ATOM 225 CB GLU A 15 -5.518 0.739 0.481 1.00 20.12 C ATOM 226 CG GLU A 15 -5.374 0.816 2.003 1.00 32.30 C ATOM 227 CD GLU A 15 -3.978 0.371 2.444 1.00 4.42 C ATOM 228 OE1 GLU A 15 -3.027 0.647 1.681 1.00 64.32 O ATOM 229 OE2 GLU A 15 -3.894 -0.233 3.535 1.00 23.13 O ATOM 0 H GLU A 15 -4.500 -1.266 -0.602 1.00 10.03 H new ATOM 0 HA GLU A 15 -6.862 -0.846 0.949 1.00 54.20 H new ATOM 0 HB2 GLU A 15 -4.531 0.700 0.020 1.00 20.12 H new ATOM 0 HB3 GLU A 15 -6.006 1.641 0.112 1.00 20.12 H new ATOM 0 HG2 GLU A 15 -5.557 1.837 2.338 1.00 32.30 H new ATOM 0 HG3 GLU A 15 -6.127 0.185 2.476 1.00 32.30 H new ATOM 236 N ILE A 16 -6.848 0.129 -2.202 1.00 13.10 N ATOM 237 CA ILE A 16 -7.707 0.482 -3.319 1.00 23.11 C ATOM 238 C ILE A 16 -8.602 -0.710 -3.666 1.00 0.42 C ATOM 239 O ILE A 16 -9.739 -0.532 -4.098 1.00 44.44 O ATOM 240 CB ILE A 16 -6.872 0.988 -4.498 1.00 34.34 C ATOM 241 CG1 ILE A 16 -5.888 -0.084 -4.971 1.00 31.14 C ATOM 242 CG2 ILE A 16 -6.167 2.299 -4.148 1.00 64.32 C ATOM 243 CD1 ILE A 16 -5.819 -0.130 -6.499 1.00 63.52 C ATOM 0 H ILE A 16 -5.852 0.105 -2.421 1.00 13.10 H new ATOM 0 HA ILE A 16 -8.366 1.307 -3.047 1.00 23.11 H new ATOM 0 HB ILE A 16 -7.545 1.197 -5.329 1.00 34.34 H new ATOM 0 HG12 ILE A 16 -4.898 0.122 -4.565 1.00 31.14 H new ATOM 0 HG13 ILE A 16 -6.194 -1.058 -4.588 1.00 31.14 H new ATOM 0 HG21 ILE A 16 -5.581 2.636 -5.003 1.00 64.32 H new ATOM 0 HG22 ILE A 16 -6.910 3.056 -3.896 1.00 64.32 H new ATOM 0 HG23 ILE A 16 -5.507 2.141 -3.295 1.00 64.32 H new ATOM 0 HD11 ILE A 16 -5.112 -0.900 -6.808 1.00 63.52 H new ATOM 0 HD12 ILE A 16 -6.806 -0.360 -6.901 1.00 63.52 H new ATOM 0 HD13 ILE A 16 -5.490 0.838 -6.878 1.00 63.52 H new ATOM 255 N ALA A 17 -8.054 -1.899 -3.463 1.00 23.24 N ATOM 256 CA ALA A 17 -8.788 -3.120 -3.748 1.00 62.53 C ATOM 257 C ALA A 17 -10.120 -3.097 -2.995 1.00 60.21 C ATOM 258 O ALA A 17 -11.092 -3.714 -3.427 1.00 31.12 O ATOM 259 CB ALA A 17 -7.929 -4.331 -3.378 1.00 63.44 C ATOM 0 H ALA A 17 -7.110 -2.043 -3.104 1.00 23.24 H new ATOM 0 HA ALA A 17 -9.012 -3.193 -4.812 1.00 62.53 H new ATOM 0 HB1 ALA A 17 -8.480 -5.247 -3.592 1.00 63.44 H new ATOM 0 HB2 ALA A 17 -7.009 -4.316 -3.962 1.00 63.44 H new ATOM 0 HB3 ALA A 17 -7.686 -4.294 -2.316 1.00 63.44 H new ATOM 265 N ALA A 18 -10.121 -2.377 -1.882 1.00 35.31 N ATOM 266 CA ALA A 18 -11.317 -2.266 -1.066 1.00 55.34 C ATOM 267 C ALA A 18 -12.226 -1.180 -1.645 1.00 10.11 C ATOM 268 O ALA A 18 -13.434 -1.380 -1.773 1.00 5.41 O ATOM 269 CB ALA A 18 -10.921 -1.981 0.384 1.00 14.20 C ATOM 0 H ALA A 18 -9.313 -1.866 -1.527 1.00 35.31 H new ATOM 0 HA ALA A 18 -11.875 -3.202 -1.074 1.00 55.34 H new ATOM 0 HB1 ALA A 18 -11.819 -1.898 0.997 1.00 14.20 H new ATOM 0 HB2 ALA A 18 -10.300 -2.795 0.758 1.00 14.20 H new ATOM 0 HB3 ALA A 18 -10.361 -1.047 0.431 1.00 14.20 H new ATOM 275 N LEU A 19 -11.612 -0.056 -1.980 1.00 11.12 N ATOM 276 CA LEU A 19 -12.350 1.062 -2.544 1.00 41.21 C ATOM 277 C LEU A 19 -13.143 0.582 -3.761 1.00 51.05 C ATOM 278 O LEU A 19 -14.358 0.762 -3.825 1.00 10.12 O ATOM 279 CB LEU A 19 -11.408 2.229 -2.844 1.00 24.21 C ATOM 280 CG LEU A 19 -11.755 3.071 -4.074 1.00 33.44 C ATOM 281 CD1 LEU A 19 -13.066 3.829 -3.868 1.00 65.05 C ATOM 282 CD2 LEU A 19 -10.601 4.008 -4.440 1.00 62.33 C ATOM 0 H LEU A 19 -10.611 0.105 -1.872 1.00 11.12 H new ATOM 0 HA LEU A 19 -13.073 1.444 -1.823 1.00 41.21 H new ATOM 0 HB2 LEU A 19 -11.385 2.885 -1.974 1.00 24.21 H new ATOM 0 HB3 LEU A 19 -10.400 1.833 -2.971 1.00 24.21 H new ATOM 0 HG LEU A 19 -11.903 2.398 -4.918 1.00 33.44 H new ATOM 0 HD11 LEU A 19 -13.289 4.419 -4.757 1.00 65.05 H new ATOM 0 HD12 LEU A 19 -13.874 3.118 -3.693 1.00 65.05 H new ATOM 0 HD13 LEU A 19 -12.972 4.491 -3.007 1.00 65.05 H new ATOM 0 HD21 LEU A 19 -10.873 4.595 -5.317 1.00 62.33 H new ATOM 0 HD22 LEU A 19 -10.397 4.678 -3.604 1.00 62.33 H new ATOM 0 HD23 LEU A 19 -9.710 3.420 -4.659 1.00 62.33 H new ATOM 294 N GLU A 20 -12.423 -0.019 -4.696 1.00 74.52 N ATOM 295 CA GLU A 20 -13.044 -0.527 -5.908 1.00 64.23 C ATOM 296 C GLU A 20 -14.086 -1.593 -5.564 1.00 72.02 C ATOM 297 O GLU A 20 -15.228 -1.520 -6.017 1.00 21.43 O ATOM 298 CB GLU A 20 -11.994 -1.078 -6.874 1.00 52.31 C ATOM 299 CG GLU A 20 -12.533 -1.120 -8.305 1.00 5.45 C ATOM 300 CD GLU A 20 -11.581 -1.884 -9.227 1.00 34.13 C ATOM 301 OE1 GLU A 20 -11.418 -3.101 -8.990 1.00 61.12 O ATOM 302 OE2 GLU A 20 -11.038 -1.237 -10.148 1.00 44.30 O ATOM 0 H GLU A 20 -11.415 -0.166 -4.639 1.00 74.52 H new ATOM 0 HA GLU A 20 -13.550 0.300 -6.407 1.00 64.23 H new ATOM 0 HB2 GLU A 20 -11.099 -0.457 -6.837 1.00 52.31 H new ATOM 0 HB3 GLU A 20 -11.699 -2.080 -6.563 1.00 52.31 H new ATOM 0 HG2 GLU A 20 -13.514 -1.596 -8.314 1.00 5.45 H new ATOM 0 HG3 GLU A 20 -12.668 -0.104 -8.677 1.00 5.45 H new ATOM 309 N LYS A 21 -13.657 -2.559 -4.765 1.00 11.32 N ATOM 310 CA LYS A 21 -14.538 -3.639 -4.355 1.00 63.43 C ATOM 311 C LYS A 21 -14.953 -3.426 -2.898 1.00 75.25 C ATOM 312 O LYS A 21 -16.028 -3.861 -2.486 1.00 13.22 O ATOM 313 CB LYS A 21 -13.880 -4.996 -4.616 1.00 63.04 C ATOM 314 CG LYS A 21 -14.785 -6.140 -4.155 1.00 34.33 C ATOM 315 CD LYS A 21 -14.565 -7.390 -5.011 1.00 62.43 C ATOM 316 CE LYS A 21 -15.105 -8.637 -4.308 1.00 13.10 C ATOM 317 NZ LYS A 21 -14.413 -9.850 -4.799 1.00 45.42 N ATOM 0 H LYS A 21 -12.710 -2.616 -4.390 1.00 11.32 H new ATOM 0 HA LYS A 21 -15.451 -3.634 -4.951 1.00 63.43 H new ATOM 0 HB2 LYS A 21 -13.666 -5.102 -5.680 1.00 63.04 H new ATOM 0 HB3 LYS A 21 -12.926 -5.048 -4.092 1.00 63.04 H new ATOM 0 HG2 LYS A 21 -14.582 -6.370 -3.109 1.00 34.33 H new ATOM 0 HG3 LYS A 21 -15.828 -5.831 -4.217 1.00 34.33 H new ATOM 0 HD2 LYS A 21 -15.061 -7.268 -5.974 1.00 62.43 H new ATOM 0 HD3 LYS A 21 -13.501 -7.514 -5.213 1.00 62.43 H new ATOM 0 HE2 LYS A 21 -14.966 -8.543 -3.231 1.00 13.10 H new ATOM 0 HE3 LYS A 21 -16.177 -8.726 -4.485 1.00 13.10 H new ATOM 0 HZ1 LYS A 21 -14.792 -10.687 -4.312 1.00 45.42 H new ATOM 0 HZ2 LYS A 21 -14.567 -9.947 -5.823 1.00 45.42 H new ATOM 0 HZ3 LYS A 21 -13.394 -9.770 -4.608 1.00 45.42 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 16.531 6.194 -3.460 1.00 1.55 N ATOM 333 CA LYS B 1 16.719 5.102 -2.519 1.00 63.15 C ATOM 334 C LYS B 1 15.703 5.234 -1.383 1.00 55.04 C ATOM 335 O LYS B 1 14.794 4.413 -1.260 1.00 0.30 O ATOM 336 CB LYS B 1 18.171 5.049 -2.042 1.00 30.22 C ATOM 337 CG LYS B 1 18.681 3.607 -1.996 1.00 3.32 C ATOM 338 CD LYS B 1 20.207 3.568 -1.898 1.00 3.12 C ATOM 339 CE LYS B 1 20.833 3.183 -3.240 1.00 3.42 C ATOM 340 NZ LYS B 1 21.804 4.213 -3.673 1.00 32.35 N ATOM 0 H1 LYS B 1 17.220 6.108 -4.234 1.00 1.55 H new ATOM 0 H2 LYS B 1 15.567 6.155 -3.849 1.00 1.55 H new ATOM 0 H3 LYS B 1 16.671 7.101 -2.971 1.00 1.55 H new ATOM 0 HA LYS B 1 16.533 4.144 -3.005 1.00 63.15 H new ATOM 0 HB2 LYS B 1 18.799 5.639 -2.710 1.00 30.22 H new ATOM 0 HB3 LYS B 1 18.249 5.498 -1.052 1.00 30.22 H new ATOM 0 HG2 LYS B 1 18.245 3.090 -1.141 1.00 3.32 H new ATOM 0 HG3 LYS B 1 18.357 3.074 -2.890 1.00 3.32 H new ATOM 0 HD2 LYS B 1 20.580 4.543 -1.585 1.00 3.12 H new ATOM 0 HD3 LYS B 1 20.508 2.852 -1.134 1.00 3.12 H new ATOM 0 HE2 LYS B 1 21.332 2.218 -3.152 1.00 3.42 H new ATOM 0 HE3 LYS B 1 20.053 3.070 -3.993 1.00 3.42 H new ATOM 0 HZ1 LYS B 1 22.220 3.936 -4.585 1.00 32.35 H new ATOM 0 HZ2 LYS B 1 21.318 5.127 -3.777 1.00 32.35 H new ATOM 0 HZ3 LYS B 1 22.558 4.301 -2.962 1.00 32.35 H new ATOM 354 N ILE B 2 15.889 6.272 -0.583 1.00 52.53 N ATOM 355 CA ILE B 2 15.000 6.522 0.539 1.00 53.34 C ATOM 356 C ILE B 2 14.105 7.720 0.219 1.00 42.13 C ATOM 357 O ILE B 2 12.984 7.814 0.717 1.00 55.42 O ATOM 358 CB ILE B 2 15.801 6.681 1.833 1.00 0.22 C ATOM 359 CG1 ILE B 2 17.060 7.520 1.599 1.00 62.21 C ATOM 360 CG2 ILE B 2 16.127 5.319 2.449 1.00 0.34 C ATOM 361 CD1 ILE B 2 17.550 8.151 2.904 1.00 64.43 C ATOM 0 H ILE B 2 16.643 6.951 -0.689 1.00 52.53 H new ATOM 0 HA ILE B 2 14.343 5.668 0.701 1.00 53.34 H new ATOM 0 HB ILE B 2 15.183 7.219 2.552 1.00 0.22 H new ATOM 0 HG12 ILE B 2 17.845 6.893 1.177 1.00 62.21 H new ATOM 0 HG13 ILE B 2 16.850 8.302 0.869 1.00 62.21 H new ATOM 0 HG21 ILE B 2 16.697 5.462 3.367 1.00 0.34 H new ATOM 0 HG22 ILE B 2 15.201 4.791 2.675 1.00 0.34 H new ATOM 0 HG23 ILE B 2 16.716 4.733 1.744 1.00 0.34 H new ATOM 0 HD11 ILE B 2 18.445 8.741 2.709 1.00 64.43 H new ATOM 0 HD12 ILE B 2 16.771 8.796 3.311 1.00 64.43 H new ATOM 0 HD13 ILE B 2 17.783 7.366 3.623 1.00 64.43 H new ATOM 373 N ALA B 3 14.633 8.607 -0.612 1.00 53.21 N ATOM 374 CA ALA B 3 13.896 9.795 -1.006 1.00 62.02 C ATOM 375 C ALA B 3 12.681 9.384 -1.839 1.00 31.12 C ATOM 376 O ALA B 3 11.644 10.045 -1.801 1.00 54.10 O ATOM 377 CB ALA B 3 14.826 10.746 -1.761 1.00 71.13 C ATOM 0 H ALA B 3 15.563 8.526 -1.023 1.00 53.21 H new ATOM 0 HA ALA B 3 13.529 10.327 -0.128 1.00 62.02 H new ATOM 0 HB1 ALA B 3 14.273 11.637 -2.057 1.00 71.13 H new ATOM 0 HB2 ALA B 3 15.656 11.032 -1.115 1.00 71.13 H new ATOM 0 HB3 ALA B 3 15.213 10.247 -2.650 1.00 71.13 H new ATOM 383 N ALA B 4 12.849 8.294 -2.575 1.00 52.13 N ATOM 384 CA ALA B 4 11.779 7.787 -3.416 1.00 14.23 C ATOM 385 C ALA B 4 10.815 6.959 -2.564 1.00 35.51 C ATOM 386 O ALA B 4 9.665 6.750 -2.947 1.00 25.51 O ATOM 387 CB ALA B 4 12.377 6.981 -4.571 1.00 72.22 C ATOM 0 H ALA B 4 13.710 7.749 -2.606 1.00 52.13 H new ATOM 0 HA ALA B 4 11.210 8.609 -3.852 1.00 14.23 H new ATOM 0 HB1 ALA B 4 11.575 6.600 -5.203 1.00 72.22 H new ATOM 0 HB2 ALA B 4 13.031 7.622 -5.162 1.00 72.22 H new ATOM 0 HB3 ALA B 4 12.952 6.146 -4.172 1.00 72.22 H new ATOM 393 N LEU B 5 11.320 6.507 -1.426 1.00 45.30 N ATOM 394 CA LEU B 5 10.519 5.706 -0.517 1.00 41.15 C ATOM 395 C LEU B 5 9.410 6.576 0.080 1.00 11.03 C ATOM 396 O LEU B 5 8.282 6.117 0.252 1.00 42.25 O ATOM 397 CB LEU B 5 11.407 5.036 0.533 1.00 54.12 C ATOM 398 CG LEU B 5 10.837 4.972 1.951 1.00 54.31 C ATOM 399 CD1 LEU B 5 10.707 6.371 2.555 1.00 22.11 C ATOM 400 CD2 LEU B 5 9.510 4.211 1.976 1.00 21.34 C ATOM 0 H LEU B 5 12.275 6.681 -1.113 1.00 45.30 H new ATOM 0 HA LEU B 5 10.033 4.892 -1.055 1.00 41.15 H new ATOM 0 HB2 LEU B 5 11.622 4.020 0.203 1.00 54.12 H new ATOM 0 HB3 LEU B 5 12.358 5.568 0.569 1.00 54.12 H new ATOM 0 HG LEU B 5 11.538 4.417 2.575 1.00 54.31 H new ATOM 0 HD11 LEU B 5 10.299 6.296 3.563 1.00 22.11 H new ATOM 0 HD12 LEU B 5 11.689 6.843 2.595 1.00 22.11 H new ATOM 0 HD13 LEU B 5 10.040 6.973 1.938 1.00 22.11 H new ATOM 0 HD21 LEU B 5 9.127 4.181 2.996 1.00 21.34 H new ATOM 0 HD22 LEU B 5 8.789 4.716 1.333 1.00 21.34 H new ATOM 0 HD23 LEU B 5 9.667 3.194 1.617 1.00 21.34 H new ATOM 412 N LYS B 6 9.771 7.815 0.380 1.00 65.50 N ATOM 413 CA LYS B 6 8.821 8.753 0.953 1.00 42.30 C ATOM 414 C LYS B 6 7.858 9.229 -0.136 1.00 73.41 C ATOM 415 O LYS B 6 6.650 9.292 0.083 1.00 43.13 O ATOM 416 CB LYS B 6 9.555 9.891 1.665 1.00 60.40 C ATOM 417 CG LYS B 6 9.079 10.032 3.112 1.00 74.44 C ATOM 418 CD LYS B 6 10.120 9.481 4.088 1.00 73.31 C ATOM 419 CE LYS B 6 9.453 8.669 5.200 1.00 42.55 C ATOM 420 NZ LYS B 6 10.011 9.042 6.519 1.00 44.44 N ATOM 0 H LYS B 6 10.708 8.191 0.237 1.00 65.50 H new ATOM 0 HA LYS B 6 8.219 8.264 1.719 1.00 42.30 H new ATOM 0 HB2 LYS B 6 10.628 9.702 1.649 1.00 60.40 H new ATOM 0 HB3 LYS B 6 9.388 10.826 1.131 1.00 60.40 H new ATOM 0 HG2 LYS B 6 8.886 11.082 3.335 1.00 74.44 H new ATOM 0 HG3 LYS B 6 8.136 9.500 3.242 1.00 74.44 H new ATOM 0 HD2 LYS B 6 10.831 8.853 3.551 1.00 73.31 H new ATOM 0 HD3 LYS B 6 10.687 10.304 4.524 1.00 73.31 H new ATOM 0 HE2 LYS B 6 8.377 8.844 5.191 1.00 42.55 H new ATOM 0 HE3 LYS B 6 9.605 7.604 5.022 1.00 42.55 H new ATOM 0 HZ1 LYS B 6 9.548 8.482 7.263 1.00 44.44 H new ATOM 0 HZ2 LYS B 6 11.034 8.853 6.529 1.00 44.44 H new ATOM 0 HZ3 LYS B 6 9.844 10.054 6.693 1.00 44.44 H new ATOM 434 N GLU B 7 8.430 9.549 -1.288 1.00 42.23 N ATOM 435 CA GLU B 7 7.637 10.016 -2.412 1.00 3.00 C ATOM 436 C GLU B 7 6.527 9.014 -2.732 1.00 22.43 C ATOM 437 O GLU B 7 5.365 9.393 -2.873 1.00 74.23 O ATOM 438 CB GLU B 7 8.519 10.269 -3.637 1.00 33.11 C ATOM 439 CG GLU B 7 8.602 11.763 -3.955 1.00 31.21 C ATOM 440 CD GLU B 7 8.885 11.992 -5.441 1.00 2.21 C ATOM 441 OE1 GLU B 7 10.084 11.993 -5.797 1.00 41.31 O ATOM 442 OE2 GLU B 7 7.897 12.162 -6.187 1.00 75.41 O ATOM 0 H GLU B 7 9.433 9.494 -1.467 1.00 42.23 H new ATOM 0 HA GLU B 7 7.174 10.964 -2.137 1.00 3.00 H new ATOM 0 HB2 GLU B 7 9.520 9.876 -3.456 1.00 33.11 H new ATOM 0 HB3 GLU B 7 8.116 9.733 -4.496 1.00 33.11 H new ATOM 0 HG2 GLU B 7 7.666 12.250 -3.680 1.00 31.21 H new ATOM 0 HG3 GLU B 7 9.388 12.223 -3.356 1.00 31.21 H new ATOM 449 N LYS B 8 6.924 7.754 -2.839 1.00 51.24 N ATOM 450 CA LYS B 8 5.976 6.695 -3.140 1.00 14.21 C ATOM 451 C LYS B 8 4.907 6.646 -2.046 1.00 22.42 C ATOM 452 O LYS B 8 3.713 6.660 -2.340 1.00 20.33 O ATOM 453 CB LYS B 8 6.707 5.366 -3.346 1.00 41.23 C ATOM 454 CG LYS B 8 6.287 4.707 -4.662 1.00 45.23 C ATOM 455 CD LYS B 8 7.453 3.940 -5.288 1.00 43.12 C ATOM 456 CE LYS B 8 6.953 2.931 -6.323 1.00 25.21 C ATOM 457 NZ LYS B 8 7.726 3.052 -7.579 1.00 34.52 N ATOM 0 H LYS B 8 7.889 7.443 -2.723 1.00 51.24 H new ATOM 0 HA LYS B 8 5.461 6.899 -4.079 1.00 14.21 H new ATOM 0 HB2 LYS B 8 7.784 5.536 -3.348 1.00 41.23 H new ATOM 0 HB3 LYS B 8 6.491 4.695 -2.514 1.00 41.23 H new ATOM 0 HG2 LYS B 8 5.454 4.027 -4.483 1.00 45.23 H new ATOM 0 HG3 LYS B 8 5.933 5.468 -5.357 1.00 45.23 H new ATOM 0 HD2 LYS B 8 8.142 4.640 -5.761 1.00 43.12 H new ATOM 0 HD3 LYS B 8 8.011 3.421 -4.509 1.00 43.12 H new ATOM 0 HE2 LYS B 8 7.046 1.919 -5.928 1.00 25.21 H new ATOM 0 HE3 LYS B 8 5.895 3.100 -6.522 1.00 25.21 H new ATOM 0 HZ1 LYS B 8 7.374 2.360 -8.271 1.00 34.52 H new ATOM 0 HZ2 LYS B 8 7.616 4.012 -7.963 1.00 34.52 H new ATOM 0 HZ3 LYS B 8 8.732 2.869 -7.387 1.00 34.52 H new ATOM 471 N ILE B 9 5.375 6.590 -0.809 1.00 11.53 N ATOM 472 CA ILE B 9 4.474 6.538 0.330 1.00 45.22 C ATOM 473 C ILE B 9 3.553 7.761 0.302 1.00 13.03 C ATOM 474 O ILE B 9 2.410 7.690 0.749 1.00 45.33 O ATOM 475 CB ILE B 9 5.265 6.395 1.632 1.00 52.23 C ATOM 476 CG1 ILE B 9 6.060 5.088 1.649 1.00 51.31 C ATOM 477 CG2 ILE B 9 4.344 6.522 2.849 1.00 33.24 C ATOM 478 CD1 ILE B 9 5.171 3.910 2.053 1.00 31.54 C ATOM 0 H ILE B 9 6.366 6.579 -0.570 1.00 11.53 H new ATOM 0 HA ILE B 9 3.836 5.656 0.272 1.00 45.22 H new ATOM 0 HB ILE B 9 5.986 7.211 1.686 1.00 52.23 H new ATOM 0 HG12 ILE B 9 6.486 4.905 0.663 1.00 51.31 H new ATOM 0 HG13 ILE B 9 6.894 5.175 2.346 1.00 51.31 H new ATOM 0 HG21 ILE B 9 4.931 6.417 3.762 1.00 33.24 H new ATOM 0 HG22 ILE B 9 3.860 7.499 2.839 1.00 33.24 H new ATOM 0 HG23 ILE B 9 3.585 5.741 2.814 1.00 33.24 H new ATOM 0 HD11 ILE B 9 5.761 2.994 2.057 1.00 31.54 H new ATOM 0 HD12 ILE B 9 4.766 4.085 3.050 1.00 31.54 H new ATOM 0 HD13 ILE B 9 4.352 3.811 1.341 1.00 31.54 H new ATOM 490 N ALA B 10 4.086 8.851 -0.230 1.00 10.41 N ATOM 491 CA ALA B 10 3.327 10.086 -0.322 1.00 31.12 C ATOM 492 C ALA B 10 2.189 9.906 -1.329 1.00 54.51 C ATOM 493 O ALA B 10 1.095 10.434 -1.136 1.00 44.10 O ATOM 494 CB ALA B 10 4.264 11.235 -0.702 1.00 73.45 C ATOM 0 H ALA B 10 5.034 8.904 -0.602 1.00 10.41 H new ATOM 0 HA ALA B 10 2.880 10.334 0.641 1.00 31.12 H new ATOM 0 HB1 ALA B 10 3.694 12.162 -0.771 1.00 73.45 H new ATOM 0 HB2 ALA B 10 5.037 11.340 0.059 1.00 73.45 H new ATOM 0 HB3 ALA B 10 4.729 11.022 -1.665 1.00 73.45 H new ATOM 500 N ALA B 11 2.485 9.156 -2.381 1.00 12.32 N ATOM 501 CA ALA B 11 1.500 8.899 -3.418 1.00 71.11 C ATOM 502 C ALA B 11 0.402 7.993 -2.858 1.00 74.20 C ATOM 503 O ALA B 11 -0.760 8.107 -3.246 1.00 11.44 O ATOM 504 CB ALA B 11 2.192 8.292 -4.639 1.00 34.40 C ATOM 0 H ALA B 11 3.393 8.718 -2.537 1.00 12.32 H new ATOM 0 HA ALA B 11 1.028 9.828 -3.739 1.00 71.11 H new ATOM 0 HB1 ALA B 11 1.454 8.099 -5.417 1.00 34.40 H new ATOM 0 HB2 ALA B 11 2.942 8.987 -5.015 1.00 34.40 H new ATOM 0 HB3 ALA B 11 2.674 7.356 -4.356 1.00 34.40 H new ATOM 510 N LEU B 12 0.808 7.112 -1.956 1.00 11.33 N ATOM 511 CA LEU B 12 -0.126 6.186 -1.339 1.00 64.13 C ATOM 512 C LEU B 12 -1.135 6.971 -0.497 1.00 25.14 C ATOM 513 O LEU B 12 -2.325 6.661 -0.497 1.00 33.53 O ATOM 514 CB LEU B 12 0.625 5.110 -0.553 1.00 22.34 C ATOM 515 CG LEU B 12 0.343 5.057 0.950 1.00 20.40 C ATOM 516 CD1 LEU B 12 -0.938 4.271 1.240 1.00 1.24 C ATOM 517 CD2 LEU B 12 1.545 4.496 1.713 1.00 63.40 C ATOM 0 H LEU B 12 1.773 7.020 -1.637 1.00 11.33 H new ATOM 0 HA LEU B 12 -0.693 5.653 -2.102 1.00 64.13 H new ATOM 0 HB2 LEU B 12 0.382 4.138 -0.983 1.00 22.34 H new ATOM 0 HB3 LEU B 12 1.695 5.263 -0.697 1.00 22.34 H new ATOM 0 HG LEU B 12 0.183 6.075 1.304 1.00 20.40 H new ATOM 0 HD11 LEU B 12 -1.115 4.248 2.315 1.00 1.24 H new ATOM 0 HD12 LEU B 12 -1.780 4.752 0.743 1.00 1.24 H new ATOM 0 HD13 LEU B 12 -0.832 3.252 0.868 1.00 1.24 H new ATOM 0 HD21 LEU B 12 1.319 4.469 2.779 1.00 63.40 H new ATOM 0 HD22 LEU B 12 1.760 3.487 1.362 1.00 63.40 H new ATOM 0 HD23 LEU B 12 2.413 5.132 1.542 1.00 63.40 H new ATOM 529 N LYS B 13 -0.621 7.973 0.200 1.00 2.31 N ATOM 530 CA LYS B 13 -1.461 8.805 1.046 1.00 22.35 C ATOM 531 C LYS B 13 -2.378 9.657 0.165 1.00 11.15 C ATOM 532 O LYS B 13 -3.513 9.944 0.539 1.00 60.13 O ATOM 533 CB LYS B 13 -0.604 9.623 2.014 1.00 63.41 C ATOM 534 CG LYS B 13 -1.407 10.023 3.254 1.00 34.41 C ATOM 535 CD LYS B 13 -0.501 10.644 4.317 1.00 3.32 C ATOM 536 CE LYS B 13 -1.116 11.926 4.882 1.00 31.32 C ATOM 537 NZ LYS B 13 -0.056 12.869 5.302 1.00 63.32 N ATOM 0 H LYS B 13 0.367 8.228 0.197 1.00 2.31 H new ATOM 0 HA LYS B 13 -2.104 8.186 1.672 1.00 22.35 H new ATOM 0 HB2 LYS B 13 0.268 9.042 2.313 1.00 63.41 H new ATOM 0 HB3 LYS B 13 -0.234 10.517 1.512 1.00 63.41 H new ATOM 0 HG2 LYS B 13 -2.185 10.733 2.974 1.00 34.41 H new ATOM 0 HG3 LYS B 13 -1.908 9.147 3.665 1.00 34.41 H new ATOM 0 HD2 LYS B 13 -0.338 9.929 5.123 1.00 3.32 H new ATOM 0 HD3 LYS B 13 0.475 10.865 3.884 1.00 3.32 H new ATOM 0 HE2 LYS B 13 -1.750 12.394 4.129 1.00 31.32 H new ATOM 0 HE3 LYS B 13 -1.755 11.686 5.732 1.00 31.32 H new ATOM 0 HZ1 LYS B 13 -0.491 13.733 5.683 1.00 63.32 H new ATOM 0 HZ2 LYS B 13 0.532 12.425 6.036 1.00 63.32 H new ATOM 0 HZ3 LYS B 13 0.537 13.112 4.483 1.00 63.32 H new ATOM 551 N GLU B 14 -1.849 10.038 -0.990 1.00 53.10 N ATOM 552 CA GLU B 14 -2.605 10.851 -1.927 1.00 33.10 C ATOM 553 C GLU B 14 -3.643 9.994 -2.655 1.00 44.44 C ATOM 554 O GLU B 14 -4.701 10.490 -3.041 1.00 21.42 O ATOM 555 CB GLU B 14 -1.676 11.549 -2.920 1.00 24.52 C ATOM 556 CG GLU B 14 -2.084 13.011 -3.120 1.00 13.42 C ATOM 557 CD GLU B 14 -1.447 13.591 -4.384 1.00 34.35 C ATOM 558 OE1 GLU B 14 -1.952 13.258 -5.478 1.00 52.30 O ATOM 559 OE2 GLU B 14 -0.468 14.353 -4.228 1.00 74.13 O ATOM 0 H GLU B 14 -0.906 9.798 -1.297 1.00 53.10 H new ATOM 0 HA GLU B 14 -3.130 11.625 -1.366 1.00 33.10 H new ATOM 0 HB2 GLU B 14 -0.649 11.501 -2.558 1.00 24.52 H new ATOM 0 HB3 GLU B 14 -1.702 11.027 -3.876 1.00 24.52 H new ATOM 0 HG2 GLU B 14 -3.169 13.083 -3.190 1.00 13.42 H new ATOM 0 HG3 GLU B 14 -1.781 13.599 -2.253 1.00 13.42 H new ATOM 566 N LYS B 15 -3.305 8.724 -2.820 1.00 21.00 N ATOM 567 CA LYS B 15 -4.195 7.795 -3.495 1.00 70.20 C ATOM 568 C LYS B 15 -5.346 7.425 -2.558 1.00 41.32 C ATOM 569 O LYS B 15 -6.514 7.575 -2.914 1.00 21.00 O ATOM 570 CB LYS B 15 -3.413 6.587 -4.015 1.00 30.23 C ATOM 571 CG LYS B 15 -3.492 6.498 -5.540 1.00 4.14 C ATOM 572 CD LYS B 15 -2.503 5.463 -6.081 1.00 3.04 C ATOM 573 CE LYS B 15 -1.909 5.918 -7.416 1.00 72.45 C ATOM 574 NZ LYS B 15 -1.808 4.776 -8.353 1.00 34.12 N ATOM 0 H LYS B 15 -2.427 8.316 -2.498 1.00 21.00 H new ATOM 0 HA LYS B 15 -4.638 8.263 -4.374 1.00 70.20 H new ATOM 0 HB2 LYS B 15 -2.371 6.663 -3.705 1.00 30.23 H new ATOM 0 HB3 LYS B 15 -3.811 5.674 -3.573 1.00 30.23 H new ATOM 0 HG2 LYS B 15 -4.505 6.230 -5.840 1.00 4.14 H new ATOM 0 HG3 LYS B 15 -3.278 7.474 -5.976 1.00 4.14 H new ATOM 0 HD2 LYS B 15 -1.703 5.306 -5.357 1.00 3.04 H new ATOM 0 HD3 LYS B 15 -3.008 4.506 -6.211 1.00 3.04 H new ATOM 0 HE2 LYS B 15 -2.532 6.699 -7.851 1.00 72.45 H new ATOM 0 HE3 LYS B 15 -0.922 6.351 -7.253 1.00 72.45 H new ATOM 0 HZ1 LYS B 15 -1.403 5.101 -9.254 1.00 34.12 H new ATOM 0 HZ2 LYS B 15 -1.195 4.043 -7.942 1.00 34.12 H new ATOM 0 HZ3 LYS B 15 -2.755 4.380 -8.522 1.00 34.12 H new ATOM 588 N ILE B 16 -4.977 6.949 -1.377 1.00 5.05 N ATOM 589 CA ILE B 16 -5.964 6.558 -0.386 1.00 32.22 C ATOM 590 C ILE B 16 -6.836 7.765 -0.036 1.00 5.20 C ATOM 591 O ILE B 16 -8.027 7.618 0.236 1.00 32.35 O ATOM 592 CB ILE B 16 -5.282 5.919 0.826 1.00 61.14 C ATOM 593 CG1 ILE B 16 -4.330 6.908 1.503 1.00 74.15 C ATOM 594 CG2 ILE B 16 -4.576 4.619 0.436 1.00 2.11 C ATOM 595 CD1 ILE B 16 -5.037 7.664 2.631 1.00 13.43 C ATOM 0 H ILE B 16 -4.008 6.826 -1.085 1.00 5.05 H new ATOM 0 HA ILE B 16 -6.627 5.793 -0.790 1.00 32.22 H new ATOM 0 HB ILE B 16 -6.051 5.661 1.555 1.00 61.14 H new ATOM 0 HG12 ILE B 16 -3.468 6.373 1.903 1.00 74.15 H new ATOM 0 HG13 ILE B 16 -3.952 7.617 0.766 1.00 74.15 H new ATOM 0 HG21 ILE B 16 -4.100 4.186 1.315 1.00 2.11 H new ATOM 0 HG22 ILE B 16 -5.305 3.915 0.034 1.00 2.11 H new ATOM 0 HG23 ILE B 16 -3.819 4.829 -0.320 1.00 2.11 H new ATOM 0 HD11 ILE B 16 -4.339 8.360 3.096 1.00 13.43 H new ATOM 0 HD12 ILE B 16 -5.884 8.217 2.224 1.00 13.43 H new ATOM 0 HD13 ILE B 16 -5.393 6.954 3.378 1.00 13.43 H new ATOM 607 N ALA B 17 -6.209 8.932 -0.053 1.00 21.00 N ATOM 608 CA ALA B 17 -6.913 10.165 0.259 1.00 52.35 C ATOM 609 C ALA B 17 -8.210 10.225 -0.551 1.00 4.40 C ATOM 610 O ALA B 17 -9.260 10.586 -0.021 1.00 31.10 O ATOM 611 CB ALA B 17 -5.998 11.359 -0.016 1.00 11.15 C ATOM 0 H ALA B 17 -5.221 9.050 -0.278 1.00 21.00 H new ATOM 0 HA ALA B 17 -7.182 10.197 1.315 1.00 52.35 H new ATOM 0 HB1 ALA B 17 -6.526 12.283 0.218 1.00 11.15 H new ATOM 0 HB2 ALA B 17 -5.105 11.284 0.605 1.00 11.15 H new ATOM 0 HB3 ALA B 17 -5.710 11.362 -1.067 1.00 11.15 H new ATOM 617 N ALA B 18 -8.095 9.866 -1.821 1.00 53.22 N ATOM 618 CA ALA B 18 -9.245 9.875 -2.708 1.00 64.23 C ATOM 619 C ALA B 18 -10.367 9.037 -2.091 1.00 22.55 C ATOM 620 O ALA B 18 -11.495 9.508 -1.955 1.00 14.21 O ATOM 621 CB ALA B 18 -8.828 9.365 -4.089 1.00 25.03 C ATOM 0 H ALA B 18 -7.223 9.567 -2.257 1.00 53.22 H new ATOM 0 HA ALA B 18 -9.624 10.889 -2.835 1.00 64.23 H new ATOM 0 HB1 ALA B 18 -9.691 9.372 -4.755 1.00 25.03 H new ATOM 0 HB2 ALA B 18 -8.050 10.011 -4.496 1.00 25.03 H new ATOM 0 HB3 ALA B 18 -8.445 8.348 -4.001 1.00 25.03 H new ATOM 627 N LEU B 19 -10.017 7.809 -1.736 1.00 60.03 N ATOM 628 CA LEU B 19 -10.980 6.901 -1.136 1.00 22.55 C ATOM 629 C LEU B 19 -11.599 7.563 0.098 1.00 74.31 C ATOM 630 O LEU B 19 -12.810 7.492 0.302 1.00 3.12 O ATOM 631 CB LEU B 19 -10.331 5.546 -0.848 1.00 31.30 C ATOM 632 CG LEU B 19 -10.992 4.705 0.246 1.00 30.40 C ATOM 633 CD1 LEU B 19 -10.428 5.057 1.624 1.00 14.13 C ATOM 634 CD2 LEU B 19 -12.515 4.843 0.199 1.00 71.54 C ATOM 0 H LEU B 19 -9.080 7.422 -1.852 1.00 60.03 H new ATOM 0 HA LEU B 19 -11.795 6.696 -1.830 1.00 22.55 H new ATOM 0 HB2 LEU B 19 -10.324 4.965 -1.771 1.00 31.30 H new ATOM 0 HB3 LEU B 19 -9.291 5.715 -0.570 1.00 31.30 H new ATOM 0 HG LEU B 19 -10.757 3.657 0.059 1.00 30.40 H new ATOM 0 HD11 LEU B 19 -10.915 4.445 2.383 1.00 14.13 H new ATOM 0 HD12 LEU B 19 -9.355 4.867 1.637 1.00 14.13 H new ATOM 0 HD13 LEU B 19 -10.612 6.111 1.834 1.00 14.13 H new ATOM 0 HD21 LEU B 19 -12.960 4.235 0.987 1.00 71.54 H new ATOM 0 HD22 LEU B 19 -12.790 5.887 0.347 1.00 71.54 H new ATOM 0 HD23 LEU B 19 -12.881 4.505 -0.770 1.00 71.54 H new ATOM 646 N LYS B 20 -10.739 8.189 0.888 1.00 34.54 N ATOM 647 CA LYS B 20 -11.186 8.862 2.095 1.00 13.14 C ATOM 648 C LYS B 20 -12.244 9.904 1.731 1.00 60.42 C ATOM 649 O LYS B 20 -13.311 9.951 2.343 1.00 10.42 O ATOM 650 CB LYS B 20 -9.993 9.438 2.860 1.00 23.05 C ATOM 651 CG LYS B 20 -9.528 8.479 3.957 1.00 74.43 C ATOM 652 CD LYS B 20 -8.066 8.733 4.327 1.00 63.25 C ATOM 653 CE LYS B 20 -7.923 10.023 5.138 1.00 23.13 C ATOM 654 NZ LYS B 20 -6.980 10.951 4.474 1.00 12.43 N ATOM 0 H LYS B 20 -9.735 8.244 0.716 1.00 34.54 H new ATOM 0 HA LYS B 20 -11.658 8.152 2.774 1.00 13.14 H new ATOM 0 HB2 LYS B 20 -9.172 9.630 2.169 1.00 23.05 H new ATOM 0 HB3 LYS B 20 -10.268 10.395 3.302 1.00 23.05 H new ATOM 0 HG2 LYS B 20 -10.156 8.599 4.840 1.00 74.43 H new ATOM 0 HG3 LYS B 20 -9.647 7.450 3.619 1.00 74.43 H new ATOM 0 HD2 LYS B 20 -7.681 7.892 4.904 1.00 63.25 H new ATOM 0 HD3 LYS B 20 -7.464 8.800 3.421 1.00 63.25 H new ATOM 0 HE2 LYS B 20 -8.897 10.501 5.247 1.00 23.13 H new ATOM 0 HE3 LYS B 20 -7.568 9.791 6.142 1.00 23.13 H new ATOM 0 HZ1 LYS B 20 -6.895 11.821 5.037 1.00 12.43 H new ATOM 0 HZ2 LYS B 20 -6.047 10.498 4.392 1.00 12.43 H new ATOM 0 HZ3 LYS B 20 -7.335 11.186 3.525 1.00 12.43 H new ATOM 668 N GLU B 21 -11.914 10.714 0.736 1.00 42.42 N ATOM 669 CA GLU B 21 -12.824 11.753 0.283 1.00 13.35 C ATOM 670 C GLU B 21 -13.895 11.159 -0.633 1.00 55.14 C ATOM 671 O GLU B 21 -15.057 11.559 -0.577 1.00 1.41 O ATOM 672 CB GLU B 21 -12.064 12.878 -0.421 1.00 43.20 C ATOM 673 CG GLU B 21 -13.018 13.987 -0.870 1.00 64.20 C ATOM 674 CD GLU B 21 -12.710 14.428 -2.302 1.00 31.53 C ATOM 675 OE1 GLU B 21 -11.765 15.232 -2.458 1.00 42.04 O ATOM 676 OE2 GLU B 21 -13.426 13.952 -3.210 1.00 63.12 O ATOM 0 H GLU B 21 -11.029 10.672 0.231 1.00 42.42 H new ATOM 0 HA GLU B 21 -13.317 12.182 1.155 1.00 13.35 H new ATOM 0 HB2 GLU B 21 -11.312 13.290 0.252 1.00 43.20 H new ATOM 0 HB3 GLU B 21 -11.533 12.478 -1.285 1.00 43.20 H new ATOM 0 HG2 GLU B 21 -14.047 13.634 -0.808 1.00 64.20 H new ATOM 0 HG3 GLU B 21 -12.933 14.840 -0.197 1.00 64.20 H new TER 683 GLU B 21