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+ -129:sc= -3.71! (180deg=-7.11!) 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+ -159:sc= -0.0203 (180deg=-0.236) 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 16.853 0.901 2.514 1.00 11.00 N ATOM 2 CA GLU A 1 15.631 0.153 2.751 1.00 43.05 C ATOM 3 C GLU A 1 14.645 0.366 1.601 1.00 34.40 C ATOM 4 O GLU A 1 13.654 1.080 1.753 1.00 31.21 O ATOM 5 CB GLU A 1 15.002 0.539 4.092 1.00 53.00 C ATOM 6 CG GLU A 1 15.776 -0.078 5.259 1.00 0.20 C ATOM 7 CD GLU A 1 15.164 -1.418 5.674 1.00 71.43 C ATOM 8 OE1 GLU A 1 13.917 -1.477 5.735 1.00 22.32 O ATOM 9 OE2 GLU A 1 15.957 -2.352 5.921 1.00 52.10 O ATOM 0 H1 GLU A 1 17.673 0.271 2.624 1.00 11.00 H new ATOM 0 H2 GLU A 1 16.841 1.288 1.549 1.00 11.00 H new ATOM 0 H3 GLU A 1 16.921 1.681 3.199 1.00 11.00 H new ATOM 0 HA GLU A 1 15.881 -0.907 2.796 1.00 43.05 H new ATOM 0 HB2 GLU A 1 14.989 1.624 4.193 1.00 53.00 H new ATOM 0 HB3 GLU A 1 13.965 0.204 4.121 1.00 53.00 H new ATOM 0 HG2 GLU A 1 16.818 -0.223 4.973 1.00 0.20 H new ATOM 0 HG3 GLU A 1 15.770 0.607 6.107 1.00 0.20 H new ATOM 16 N ILE A 2 14.950 -0.264 0.477 1.00 0.34 N ATOM 17 CA ILE A 2 14.103 -0.151 -0.698 1.00 41.11 C ATOM 18 C ILE A 2 13.081 -1.290 -0.697 1.00 3.22 C ATOM 19 O ILE A 2 12.005 -1.164 -1.278 1.00 42.11 O ATOM 20 CB ILE A 2 14.954 -0.089 -1.968 1.00 4.31 C ATOM 21 CG1 ILE A 2 15.855 -1.321 -2.084 1.00 33.11 C ATOM 22 CG2 ILE A 2 15.753 1.214 -2.030 1.00 52.42 C ATOM 23 CD1 ILE A 2 16.266 -1.565 -3.538 1.00 32.21 C ATOM 0 H ILE A 2 15.772 -0.855 0.355 1.00 0.34 H new ATOM 0 HA ILE A 2 13.540 0.782 -0.673 1.00 41.11 H new ATOM 0 HB ILE A 2 14.285 -0.097 -2.829 1.00 4.31 H new ATOM 0 HG12 ILE A 2 16.744 -1.185 -1.469 1.00 33.11 H new ATOM 0 HG13 ILE A 2 15.332 -2.196 -1.698 1.00 33.11 H new ATOM 0 HG21 ILE A 2 16.349 1.232 -2.942 1.00 52.42 H new ATOM 0 HG22 ILE A 2 15.068 2.062 -2.027 1.00 52.42 H new ATOM 0 HG23 ILE A 2 16.412 1.278 -1.164 1.00 52.42 H new ATOM 0 HD11 ILE A 2 16.906 -2.446 -3.592 1.00 32.21 H new ATOM 0 HD12 ILE A 2 15.375 -1.725 -4.146 1.00 32.21 H new ATOM 0 HD13 ILE A 2 16.810 -0.698 -3.913 1.00 32.21 H new ATOM 35 N ALA A 3 13.456 -2.377 -0.037 1.00 13.52 N ATOM 36 CA ALA A 3 12.586 -3.537 0.048 1.00 43.42 C ATOM 37 C ALA A 3 11.322 -3.167 0.825 1.00 34.24 C ATOM 38 O ALA A 3 10.285 -3.811 0.677 1.00 11.45 O ATOM 39 CB ALA A 3 13.346 -4.699 0.690 1.00 43.42 C ATOM 0 H ALA A 3 14.350 -2.478 0.443 1.00 13.52 H new ATOM 0 HA ALA A 3 12.278 -3.859 -0.947 1.00 43.42 H new ATOM 0 HB1 ALA A 3 12.693 -5.570 0.754 1.00 43.42 H new ATOM 0 HB2 ALA A 3 14.218 -4.943 0.083 1.00 43.42 H new ATOM 0 HB3 ALA A 3 13.669 -4.414 1.691 1.00 43.42 H new ATOM 45 N ALA A 4 11.449 -2.129 1.638 1.00 24.44 N ATOM 46 CA ALA A 4 10.330 -1.664 2.441 1.00 22.10 C ATOM 47 C ALA A 4 9.306 -0.982 1.532 1.00 52.02 C ATOM 48 O ALA A 4 8.104 -1.054 1.781 1.00 30.53 O ATOM 49 CB ALA A 4 10.843 -0.734 3.543 1.00 2.41 C ATOM 0 H ALA A 4 12.310 -1.596 1.758 1.00 24.44 H new ATOM 0 HA ALA A 4 9.832 -2.502 2.928 1.00 22.10 H new ATOM 0 HB1 ALA A 4 10.004 -0.385 4.145 1.00 2.41 H new ATOM 0 HB2 ALA A 4 11.545 -1.275 4.178 1.00 2.41 H new ATOM 0 HB3 ALA A 4 11.346 0.121 3.092 1.00 2.41 H new ATOM 55 N LEU A 5 9.820 -0.335 0.496 1.00 74.30 N ATOM 56 CA LEU A 5 8.965 0.360 -0.451 1.00 33.13 C ATOM 57 C LEU A 5 8.087 -0.659 -1.182 1.00 32.42 C ATOM 58 O LEU A 5 6.957 -0.352 -1.558 1.00 0.01 O ATOM 59 CB LEU A 5 9.802 1.234 -1.388 1.00 21.33 C ATOM 60 CG LEU A 5 9.128 1.653 -2.696 1.00 63.43 C ATOM 61 CD1 LEU A 5 8.243 2.883 -2.488 1.00 32.41 C ATOM 62 CD2 LEU A 5 10.164 1.871 -3.801 1.00 72.42 C ATOM 0 H LEU A 5 10.818 -0.278 0.292 1.00 74.30 H new ATOM 0 HA LEU A 5 8.295 1.043 0.071 1.00 33.13 H new ATOM 0 HB2 LEU A 5 10.094 2.135 -0.848 1.00 21.33 H new ATOM 0 HB3 LEU A 5 10.719 0.697 -1.631 1.00 21.33 H new ATOM 0 HG LEU A 5 8.477 0.841 -3.021 1.00 63.43 H new ATOM 0 HD11 LEU A 5 7.776 3.159 -3.433 1.00 32.41 H new ATOM 0 HD12 LEU A 5 7.470 2.655 -1.754 1.00 32.41 H new ATOM 0 HD13 LEU A 5 8.852 3.712 -2.128 1.00 32.41 H new ATOM 0 HD21 LEU A 5 9.659 2.168 -4.720 1.00 72.42 H new ATOM 0 HD22 LEU A 5 10.859 2.655 -3.499 1.00 72.42 H new ATOM 0 HD23 LEU A 5 10.714 0.945 -3.972 1.00 72.42 H new ATOM 74 N GLU A 6 8.641 -1.849 -1.360 1.00 74.32 N ATOM 75 CA GLU A 6 7.922 -2.914 -2.039 1.00 12.12 C ATOM 76 C GLU A 6 6.754 -3.398 -1.178 1.00 54.23 C ATOM 77 O GLU A 6 5.638 -3.553 -1.672 1.00 73.21 O ATOM 78 CB GLU A 6 8.861 -4.070 -2.390 1.00 64.34 C ATOM 79 CG GLU A 6 8.809 -4.384 -3.887 1.00 32.10 C ATOM 80 CD GLU A 6 8.640 -5.885 -4.128 1.00 24.44 C ATOM 81 OE1 GLU A 6 7.529 -6.384 -3.842 1.00 11.33 O ATOM 82 OE2 GLU A 6 9.625 -6.500 -4.590 1.00 13.20 O ATOM 0 H GLU A 6 9.579 -2.099 -1.046 1.00 74.32 H new ATOM 0 HA GLU A 6 7.520 -2.519 -2.972 1.00 12.12 H new ATOM 0 HB2 GLU A 6 9.881 -3.814 -2.104 1.00 64.34 H new ATOM 0 HB3 GLU A 6 8.582 -4.956 -1.819 1.00 64.34 H new ATOM 0 HG2 GLU A 6 7.982 -3.843 -4.347 1.00 32.10 H new ATOM 0 HG3 GLU A 6 9.724 -4.036 -4.367 1.00 32.10 H new ATOM 89 N LYS A 7 7.050 -3.623 0.093 1.00 63.33 N ATOM 90 CA LYS A 7 6.037 -4.086 1.027 1.00 13.22 C ATOM 91 C LYS A 7 5.084 -2.935 1.352 1.00 34.21 C ATOM 92 O LYS A 7 3.919 -3.160 1.675 1.00 15.33 O ATOM 93 CB LYS A 7 6.692 -4.710 2.261 1.00 52.13 C ATOM 94 CG LYS A 7 6.600 -6.237 2.217 1.00 1.21 C ATOM 95 CD LYS A 7 7.823 -6.840 1.523 1.00 34.03 C ATOM 96 CE LYS A 7 7.417 -7.604 0.262 1.00 33.15 C ATOM 97 NZ LYS A 7 8.406 -8.662 -0.044 1.00 42.15 N ATOM 0 H LYS A 7 7.977 -3.493 0.499 1.00 63.33 H new ATOM 0 HA LYS A 7 5.438 -4.878 0.578 1.00 13.22 H new ATOM 0 HB2 LYS A 7 7.737 -4.406 2.315 1.00 52.13 H new ATOM 0 HB3 LYS A 7 6.205 -4.338 3.163 1.00 52.13 H new ATOM 0 HG2 LYS A 7 6.522 -6.630 3.231 1.00 1.21 H new ATOM 0 HG3 LYS A 7 5.694 -6.535 1.689 1.00 1.21 H new ATOM 0 HD2 LYS A 7 8.525 -6.048 1.262 1.00 34.03 H new ATOM 0 HD3 LYS A 7 8.340 -7.511 2.208 1.00 34.03 H new ATOM 0 HE2 LYS A 7 6.431 -8.048 0.400 1.00 33.15 H new ATOM 0 HE3 LYS A 7 7.341 -6.915 -0.579 1.00 33.15 H new ATOM 0 HZ1 LYS A 7 8.115 -9.171 -0.903 1.00 42.15 H new ATOM 0 HZ2 LYS A 7 9.340 -8.231 -0.197 1.00 42.15 H new ATOM 0 HZ3 LYS A 7 8.459 -9.329 0.752 1.00 42.15 H new ATOM 111 N GLU A 8 5.616 -1.724 1.254 1.00 72.44 N ATOM 112 CA GLU A 8 4.827 -0.536 1.534 1.00 52.02 C ATOM 113 C GLU A 8 3.788 -0.317 0.432 1.00 23.14 C ATOM 114 O GLU A 8 2.602 -0.161 0.716 1.00 50.34 O ATOM 115 CB GLU A 8 5.724 0.693 1.695 1.00 52.53 C ATOM 116 CG GLU A 8 6.283 0.782 3.116 1.00 44.32 C ATOM 117 CD GLU A 8 5.360 1.604 4.017 1.00 74.13 C ATOM 118 OE1 GLU A 8 4.783 2.584 3.496 1.00 4.35 O ATOM 119 OE2 GLU A 8 5.252 1.237 5.206 1.00 24.44 O ATOM 0 H GLU A 8 6.583 -1.541 0.985 1.00 72.44 H new ATOM 0 HA GLU A 8 4.301 -0.687 2.477 1.00 52.02 H new ATOM 0 HB2 GLU A 8 6.545 0.644 0.980 1.00 52.53 H new ATOM 0 HB3 GLU A 8 5.156 1.595 1.467 1.00 52.53 H new ATOM 0 HG2 GLU A 8 6.401 -0.220 3.528 1.00 44.32 H new ATOM 0 HG3 GLU A 8 7.274 1.236 3.093 1.00 44.32 H new ATOM 126 N ILE A 9 4.273 -0.312 -0.801 1.00 61.10 N ATOM 127 CA ILE A 9 3.401 -0.115 -1.947 1.00 20.13 C ATOM 128 C ILE A 9 2.305 -1.182 -1.938 1.00 14.21 C ATOM 129 O ILE A 9 1.184 -0.928 -2.373 1.00 54.54 O ATOM 130 CB ILE A 9 4.216 -0.080 -3.241 1.00 20.14 C ATOM 131 CG1 ILE A 9 4.856 -1.442 -3.522 1.00 72.34 C ATOM 132 CG2 ILE A 9 5.255 1.043 -3.205 1.00 60.42 C ATOM 133 CD1 ILE A 9 5.421 -1.499 -4.943 1.00 43.22 C ATOM 0 H ILE A 9 5.258 -0.441 -1.032 1.00 61.10 H new ATOM 0 HA ILE A 9 2.904 0.853 -1.885 1.00 20.13 H new ATOM 0 HB ILE A 9 3.537 0.135 -4.066 1.00 20.14 H new ATOM 0 HG12 ILE A 9 5.653 -1.629 -2.802 1.00 72.34 H new ATOM 0 HG13 ILE A 9 4.115 -2.230 -3.389 1.00 72.34 H new ATOM 0 HG21 ILE A 9 5.820 1.045 -4.137 1.00 60.42 H new ATOM 0 HG22 ILE A 9 4.751 2.002 -3.084 1.00 60.42 H new ATOM 0 HG23 ILE A 9 5.935 0.883 -2.368 1.00 60.42 H new ATOM 0 HD11 ILE A 9 5.870 -2.477 -5.117 1.00 43.22 H new ATOM 0 HD12 ILE A 9 4.617 -1.336 -5.661 1.00 43.22 H new ATOM 0 HD13 ILE A 9 6.179 -0.725 -5.065 1.00 43.22 H new ATOM 145 N ALA A 10 2.669 -2.354 -1.439 1.00 31.21 N ATOM 146 CA ALA A 10 1.730 -3.461 -1.368 1.00 5.13 C ATOM 147 C ALA A 10 0.486 -3.022 -0.594 1.00 12.15 C ATOM 148 O ALA A 10 -0.602 -3.554 -0.806 1.00 11.31 O ATOM 149 CB ALA A 10 2.417 -4.672 -0.731 1.00 75.15 C ATOM 0 H ALA A 10 3.601 -2.561 -1.080 1.00 31.21 H new ATOM 0 HA ALA A 10 1.408 -3.756 -2.367 1.00 5.13 H new ATOM 0 HB1 ALA A 10 1.714 -5.503 -0.677 1.00 75.15 H new ATOM 0 HB2 ALA A 10 3.276 -4.963 -1.335 1.00 75.15 H new ATOM 0 HB3 ALA A 10 2.751 -4.414 0.274 1.00 75.15 H new ATOM 155 N ALA A 11 0.689 -2.054 0.288 1.00 21.02 N ATOM 156 CA ALA A 11 -0.402 -1.536 1.096 1.00 43.35 C ATOM 157 C ALA A 11 -1.329 -0.697 0.213 1.00 62.43 C ATOM 158 O ALA A 11 -2.548 -0.859 0.257 1.00 23.20 O ATOM 159 CB ALA A 11 0.165 -0.738 2.270 1.00 23.24 C ATOM 0 H ALA A 11 1.593 -1.615 0.461 1.00 21.02 H new ATOM 0 HA ALA A 11 -0.992 -2.352 1.513 1.00 43.35 H new ATOM 0 HB1 ALA A 11 -0.654 -0.350 2.875 1.00 23.24 H new ATOM 0 HB2 ALA A 11 0.793 -1.386 2.881 1.00 23.24 H new ATOM 0 HB3 ALA A 11 0.761 0.092 1.891 1.00 23.24 H new ATOM 165 N LEU A 12 -0.716 0.182 -0.566 1.00 2.20 N ATOM 166 CA LEU A 12 -1.471 1.047 -1.456 1.00 50.23 C ATOM 167 C LEU A 12 -2.560 0.228 -2.155 1.00 24.44 C ATOM 168 O LEU A 12 -3.675 0.709 -2.347 1.00 50.30 O ATOM 169 CB LEU A 12 -0.532 1.771 -2.423 1.00 74.53 C ATOM 170 CG LEU A 12 -1.090 2.046 -3.820 1.00 35.10 C ATOM 171 CD1 LEU A 12 -1.275 0.745 -4.603 1.00 21.32 C ATOM 172 CD2 LEU A 12 -2.385 2.858 -3.744 1.00 53.50 C ATOM 0 H LEU A 12 0.295 0.314 -0.599 1.00 2.20 H new ATOM 0 HA LEU A 12 -1.974 1.830 -0.889 1.00 50.23 H new ATOM 0 HB2 LEU A 12 -0.244 2.722 -1.975 1.00 74.53 H new ATOM 0 HB3 LEU A 12 0.377 1.179 -2.527 1.00 74.53 H new ATOM 0 HG LEU A 12 -0.363 2.649 -4.365 1.00 35.10 H new ATOM 0 HD11 LEU A 12 -1.673 0.969 -5.593 1.00 21.32 H new ATOM 0 HD12 LEU A 12 -0.314 0.241 -4.704 1.00 21.32 H new ATOM 0 HD13 LEU A 12 -1.970 0.096 -4.071 1.00 21.32 H new ATOM 0 HD21 LEU A 12 -2.760 3.039 -4.751 1.00 53.50 H new ATOM 0 HD22 LEU A 12 -3.130 2.303 -3.174 1.00 53.50 H new ATOM 0 HD23 LEU A 12 -2.189 3.811 -3.253 1.00 53.50 H new ATOM 184 N GLU A 13 -2.197 -0.995 -2.513 1.00 10.02 N ATOM 185 CA GLU A 13 -3.128 -1.885 -3.185 1.00 12.21 C ATOM 186 C GLU A 13 -4.252 -2.295 -2.232 1.00 72.21 C ATOM 187 O GLU A 13 -5.423 -2.294 -2.610 1.00 20.11 O ATOM 188 CB GLU A 13 -2.407 -3.113 -3.743 1.00 44.43 C ATOM 189 CG GLU A 13 -3.213 -3.754 -4.875 1.00 2.23 C ATOM 190 CD GLU A 13 -2.380 -4.805 -5.613 1.00 54.54 C ATOM 191 OE1 GLU A 13 -1.304 -4.422 -6.121 1.00 3.04 O ATOM 192 OE2 GLU A 13 -2.838 -5.968 -5.653 1.00 74.34 O ATOM 0 H GLU A 13 -1.271 -1.390 -2.350 1.00 10.02 H new ATOM 0 HA GLU A 13 -3.569 -1.350 -4.026 1.00 12.21 H new ATOM 0 HB2 GLU A 13 -1.422 -2.825 -4.111 1.00 44.43 H new ATOM 0 HB3 GLU A 13 -2.250 -3.840 -2.946 1.00 44.43 H new ATOM 0 HG2 GLU A 13 -4.113 -4.217 -4.469 1.00 2.23 H new ATOM 0 HG3 GLU A 13 -3.538 -2.985 -5.575 1.00 2.23 H new ATOM 199 N LYS A 14 -3.857 -2.635 -1.013 1.00 43.43 N ATOM 200 CA LYS A 14 -4.817 -3.047 -0.003 1.00 32.31 C ATOM 201 C LYS A 14 -5.715 -1.861 0.354 1.00 43.54 C ATOM 202 O LYS A 14 -6.848 -2.047 0.796 1.00 73.10 O ATOM 203 CB LYS A 14 -4.098 -3.658 1.201 1.00 64.32 C ATOM 204 CG LYS A 14 -5.023 -4.604 1.970 1.00 51.15 C ATOM 205 CD LYS A 14 -4.459 -4.915 3.358 1.00 0.51 C ATOM 206 CE LYS A 14 -5.567 -4.918 4.412 1.00 34.30 C ATOM 207 NZ LYS A 14 -5.277 -3.923 5.470 1.00 62.31 N ATOM 0 H LYS A 14 -2.885 -2.633 -0.703 1.00 43.43 H new ATOM 0 HA LYS A 14 -5.465 -3.833 -0.391 1.00 32.31 H new ATOM 0 HB2 LYS A 14 -3.215 -4.201 0.865 1.00 64.32 H new ATOM 0 HB3 LYS A 14 -3.751 -2.865 1.863 1.00 64.32 H new ATOM 0 HG2 LYS A 14 -6.010 -4.153 2.068 1.00 51.15 H new ATOM 0 HG3 LYS A 14 -5.150 -5.530 1.409 1.00 51.15 H new ATOM 0 HD2 LYS A 14 -3.963 -5.886 3.344 1.00 0.51 H new ATOM 0 HD3 LYS A 14 -3.703 -4.175 3.622 1.00 0.51 H new ATOM 0 HE2 LYS A 14 -6.524 -4.691 3.943 1.00 34.30 H new ATOM 0 HE3 LYS A 14 -5.656 -5.911 4.853 1.00 34.30 H new ATOM 0 HZ1 LYS A 14 -6.039 -3.937 6.178 1.00 62.31 H new ATOM 0 HZ2 LYS A 14 -4.373 -4.157 5.929 1.00 62.31 H new ATOM 0 HZ3 LYS A 14 -5.215 -2.975 5.047 1.00 62.31 H new ATOM 221 N GLU A 15 -5.176 -0.668 0.148 1.00 30.10 N ATOM 222 CA GLU A 15 -5.914 0.548 0.443 1.00 45.23 C ATOM 223 C GLU A 15 -7.046 0.740 -0.569 1.00 41.14 C ATOM 224 O GLU A 15 -8.197 0.946 -0.186 1.00 2.33 O ATOM 225 CB GLU A 15 -4.985 1.763 0.464 1.00 51.43 C ATOM 226 CG GLU A 15 -4.426 2.002 1.867 1.00 24.11 C ATOM 227 CD GLU A 15 -5.537 2.400 2.840 1.00 74.12 C ATOM 228 OE1 GLU A 15 -6.112 3.490 2.628 1.00 72.24 O ATOM 229 OE2 GLU A 15 -5.787 1.607 3.772 1.00 44.34 O ATOM 0 H GLU A 15 -4.237 -0.518 -0.220 1.00 30.10 H new ATOM 0 HA GLU A 15 -6.353 0.451 1.436 1.00 45.23 H new ATOM 0 HB2 GLU A 15 -4.164 1.610 -0.237 1.00 51.43 H new ATOM 0 HB3 GLU A 15 -5.529 2.647 0.130 1.00 51.43 H new ATOM 0 HG2 GLU A 15 -3.932 1.099 2.224 1.00 24.11 H new ATOM 0 HG3 GLU A 15 -3.670 2.786 1.832 1.00 24.11 H new ATOM 236 N ILE A 16 -6.680 0.666 -1.840 1.00 4.23 N ATOM 237 CA ILE A 16 -7.649 0.829 -2.909 1.00 71.41 C ATOM 238 C ILE A 16 -8.606 -0.365 -2.910 1.00 53.21 C ATOM 239 O ILE A 16 -9.748 -0.249 -3.353 1.00 43.22 O ATOM 240 CB ILE A 16 -6.940 1.050 -4.247 1.00 10.03 C ATOM 241 CG1 ILE A 16 -6.358 -0.260 -4.782 1.00 71.24 C ATOM 242 CG2 ILE A 16 -5.876 2.143 -4.129 1.00 54.04 C ATOM 243 CD1 ILE A 16 -6.997 -0.637 -6.121 1.00 32.42 C ATOM 0 H ILE A 16 -5.724 0.495 -2.153 1.00 4.23 H new ATOM 0 HA ILE A 16 -8.252 1.722 -2.743 1.00 71.41 H new ATOM 0 HB ILE A 16 -7.678 1.395 -4.972 1.00 10.03 H new ATOM 0 HG12 ILE A 16 -5.280 -0.160 -4.905 1.00 71.24 H new ATOM 0 HG13 ILE A 16 -6.523 -1.058 -4.058 1.00 71.24 H new ATOM 0 HG21 ILE A 16 -5.387 2.280 -5.093 1.00 54.04 H new ATOM 0 HG22 ILE A 16 -6.347 3.078 -3.824 1.00 54.04 H new ATOM 0 HG23 ILE A 16 -5.135 1.851 -3.385 1.00 54.04 H new ATOM 0 HD11 ILE A 16 -6.566 -1.572 -6.480 1.00 32.42 H new ATOM 0 HD12 ILE A 16 -8.072 -0.760 -5.989 1.00 32.42 H new ATOM 0 HD13 ILE A 16 -6.809 0.152 -6.849 1.00 32.42 H new ATOM 255 N ALA A 17 -8.105 -1.485 -2.410 1.00 34.12 N ATOM 256 CA ALA A 17 -8.901 -2.699 -2.348 1.00 72.23 C ATOM 257 C ALA A 17 -10.238 -2.393 -1.668 1.00 15.42 C ATOM 258 O ALA A 17 -11.239 -3.056 -1.933 1.00 71.50 O ATOM 259 CB ALA A 17 -8.113 -3.789 -1.620 1.00 40.22 C ATOM 0 H ALA A 17 -7.157 -1.577 -2.044 1.00 34.12 H new ATOM 0 HA ALA A 17 -9.118 -3.068 -3.351 1.00 72.23 H new ATOM 0 HB1 ALA A 17 -8.710 -4.700 -1.573 1.00 40.22 H new ATOM 0 HB2 ALA A 17 -7.187 -3.989 -2.158 1.00 40.22 H new ATOM 0 HB3 ALA A 17 -7.880 -3.456 -0.609 1.00 40.22 H new ATOM 265 N ALA A 18 -10.210 -1.388 -0.805 1.00 13.24 N ATOM 266 CA ALA A 18 -11.406 -0.986 -0.086 1.00 22.51 C ATOM 267 C ALA A 18 -12.286 -0.134 -1.003 1.00 40.21 C ATOM 268 O ALA A 18 -13.502 -0.311 -1.042 1.00 71.34 O ATOM 269 CB ALA A 18 -11.009 -0.246 1.193 1.00 20.24 C ATOM 0 H ALA A 18 -9.377 -0.840 -0.588 1.00 13.24 H new ATOM 0 HA ALA A 18 -11.987 -1.860 0.210 1.00 22.51 H new ATOM 0 HB1 ALA A 18 -11.907 0.056 1.732 1.00 20.24 H new ATOM 0 HB2 ALA A 18 -10.411 -0.904 1.823 1.00 20.24 H new ATOM 0 HB3 ALA A 18 -10.426 0.638 0.936 1.00 20.24 H new ATOM 275 N LEU A 19 -11.636 0.773 -1.718 1.00 60.42 N ATOM 276 CA LEU A 19 -12.345 1.653 -2.632 1.00 13.24 C ATOM 277 C LEU A 19 -13.174 0.811 -3.603 1.00 11.01 C ATOM 278 O LEU A 19 -14.344 1.107 -3.845 1.00 33.53 O ATOM 279 CB LEU A 19 -11.367 2.605 -3.323 1.00 1.41 C ATOM 280 CG LEU A 19 -11.799 3.132 -4.693 1.00 44.35 C ATOM 281 CD1 LEU A 19 -11.799 2.012 -5.736 1.00 40.51 C ATOM 282 CD2 LEU A 19 -13.156 3.835 -4.607 1.00 44.30 C ATOM 0 H LEU A 19 -10.627 0.917 -1.683 1.00 60.42 H new ATOM 0 HA LEU A 19 -13.042 2.289 -2.087 1.00 13.24 H new ATOM 0 HB2 LEU A 19 -11.195 3.457 -2.666 1.00 1.41 H new ATOM 0 HB3 LEU A 19 -10.412 2.093 -3.438 1.00 1.41 H new ATOM 0 HG LEU A 19 -11.071 3.875 -5.018 1.00 44.35 H new ATOM 0 HD11 LEU A 19 -12.110 2.413 -6.701 1.00 40.51 H new ATOM 0 HD12 LEU A 19 -10.795 1.595 -5.822 1.00 40.51 H new ATOM 0 HD13 LEU A 19 -12.492 1.229 -5.429 1.00 40.51 H new ATOM 0 HD21 LEU A 19 -13.440 4.200 -5.594 1.00 44.30 H new ATOM 0 HD22 LEU A 19 -13.908 3.132 -4.250 1.00 44.30 H new ATOM 0 HD23 LEU A 19 -13.088 4.675 -3.915 1.00 44.30 H new ATOM 294 N GLU A 20 -12.536 -0.222 -4.134 1.00 74.44 N ATOM 295 CA GLU A 20 -13.202 -1.109 -5.073 1.00 10.51 C ATOM 296 C GLU A 20 -14.236 -1.972 -4.349 1.00 20.43 C ATOM 297 O GLU A 20 -15.369 -2.106 -4.807 1.00 3.11 O ATOM 298 CB GLU A 20 -12.187 -1.978 -5.819 1.00 45.43 C ATOM 299 CG GLU A 20 -12.837 -2.677 -7.015 1.00 31.54 C ATOM 300 CD GLU A 20 -12.241 -4.070 -7.227 1.00 62.02 C ATOM 301 OE1 GLU A 20 -11.227 -4.149 -7.953 1.00 21.33 O ATOM 302 OE2 GLU A 20 -12.814 -5.024 -6.658 1.00 23.22 O ATOM 0 H GLU A 20 -11.566 -0.464 -3.932 1.00 74.44 H new ATOM 0 HA GLU A 20 -13.722 -0.499 -5.812 1.00 10.51 H new ATOM 0 HB2 GLU A 20 -11.357 -1.361 -6.161 1.00 45.43 H new ATOM 0 HB3 GLU A 20 -11.772 -2.723 -5.140 1.00 45.43 H new ATOM 0 HG2 GLU A 20 -13.912 -2.758 -6.853 1.00 31.54 H new ATOM 0 HG3 GLU A 20 -12.695 -2.076 -7.913 1.00 31.54 H new ATOM 309 N LYS A 21 -13.808 -2.534 -3.228 1.00 65.32 N ATOM 310 CA LYS A 21 -14.683 -3.381 -2.434 1.00 70.44 C ATOM 311 C LYS A 21 -15.832 -2.538 -1.875 1.00 0.22 C ATOM 312 O LYS A 21 -16.935 -3.043 -1.673 1.00 63.04 O ATOM 313 CB LYS A 21 -13.883 -4.120 -1.359 1.00 42.33 C ATOM 314 CG LYS A 21 -14.701 -5.263 -0.755 1.00 55.35 C ATOM 315 CD LYS A 21 -14.796 -5.125 0.766 1.00 60.02 C ATOM 316 CE LYS A 21 -13.658 -5.879 1.456 1.00 23.20 C ATOM 317 NZ LYS A 21 -13.877 -7.341 1.369 1.00 61.21 N ATOM 0 H LYS A 21 -12.867 -2.420 -2.851 1.00 65.32 H new ATOM 0 HA LYS A 21 -15.129 -4.157 -3.056 1.00 70.44 H new ATOM 0 HB2 LYS A 21 -12.964 -4.515 -1.792 1.00 42.33 H new ATOM 0 HB3 LYS A 21 -13.591 -3.422 -0.574 1.00 42.33 H new ATOM 0 HG2 LYS A 21 -15.702 -5.266 -1.187 1.00 55.35 H new ATOM 0 HG3 LYS A 21 -14.241 -6.218 -1.009 1.00 55.35 H new ATOM 0 HD2 LYS A 21 -14.759 -4.071 1.042 1.00 60.02 H new ATOM 0 HD3 LYS A 21 -15.755 -5.512 1.111 1.00 60.02 H new ATOM 0 HE2 LYS A 21 -12.707 -5.619 0.991 1.00 23.20 H new ATOM 0 HE3 LYS A 21 -13.594 -5.576 2.501 1.00 23.20 H new ATOM 0 HZ1 LYS A 21 -13.329 -7.819 2.112 1.00 61.21 H new ATOM 0 HZ2 LYS A 21 -14.888 -7.549 1.497 1.00 61.21 H new ATOM 0 HZ3 LYS A 21 -13.568 -7.683 0.437 1.00 61.21 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 19.009 6.631 -2.449 1.00 24.33 N ATOM 333 CA LYS B 1 17.661 7.171 -2.483 1.00 72.42 C ATOM 334 C LYS B 1 16.682 6.122 -1.952 1.00 32.45 C ATOM 335 O LYS B 1 16.201 5.278 -2.707 1.00 34.04 O ATOM 336 CB LYS B 1 17.321 7.675 -3.886 1.00 14.22 C ATOM 337 CG LYS B 1 17.909 9.068 -4.126 1.00 2.44 C ATOM 338 CD LYS B 1 16.802 10.118 -4.243 1.00 21.00 C ATOM 339 CE LYS B 1 17.069 11.300 -3.310 1.00 73.32 C ATOM 340 NZ LYS B 1 16.667 12.571 -3.955 1.00 5.43 N ATOM 0 H1 LYS B 1 19.677 7.342 -2.809 1.00 24.33 H new ATOM 0 H2 LYS B 1 19.260 6.385 -1.470 1.00 24.33 H new ATOM 0 H3 LYS B 1 19.057 5.779 -3.043 1.00 24.33 H new ATOM 0 HA LYS B 1 17.582 8.040 -1.830 1.00 72.42 H new ATOM 0 HB2 LYS B 1 17.709 6.979 -4.630 1.00 14.22 H new ATOM 0 HB3 LYS B 1 16.239 7.706 -4.013 1.00 14.22 H new ATOM 0 HG2 LYS B 1 18.579 9.330 -3.307 1.00 2.44 H new ATOM 0 HG3 LYS B 1 18.507 9.062 -5.037 1.00 2.44 H new ATOM 0 HD2 LYS B 1 16.737 10.470 -5.273 1.00 21.00 H new ATOM 0 HD3 LYS B 1 15.840 9.667 -3.999 1.00 21.00 H new ATOM 0 HE2 LYS B 1 16.518 11.168 -2.379 1.00 73.32 H new ATOM 0 HE3 LYS B 1 18.127 11.335 -3.052 1.00 73.32 H new ATOM 0 HZ1 LYS B 1 16.855 13.363 -3.308 1.00 5.43 H new ATOM 0 HZ2 LYS B 1 17.211 12.703 -4.831 1.00 5.43 H new ATOM 0 HZ3 LYS B 1 15.652 12.541 -4.179 1.00 5.43 H new ATOM 354 N ILE B 2 16.415 6.210 -0.657 1.00 4.52 N ATOM 355 CA ILE B 2 15.502 5.278 -0.016 1.00 10.34 C ATOM 356 C ILE B 2 14.281 6.041 0.499 1.00 45.23 C ATOM 357 O ILE B 2 13.145 5.660 0.223 1.00 72.21 O ATOM 358 CB ILE B 2 16.229 4.475 1.065 1.00 63.34 C ATOM 359 CG1 ILE B 2 17.603 4.016 0.578 1.00 0.52 C ATOM 360 CG2 ILE B 2 15.370 3.303 1.547 1.00 42.45 C ATOM 361 CD1 ILE B 2 18.715 4.568 1.472 1.00 62.10 C ATOM 0 H ILE B 2 16.815 6.912 -0.034 1.00 4.52 H new ATOM 0 HA ILE B 2 15.138 4.544 -0.735 1.00 10.34 H new ATOM 0 HB ILE B 2 16.394 5.128 1.922 1.00 63.34 H new ATOM 0 HG12 ILE B 2 17.645 2.927 0.570 1.00 0.52 H new ATOM 0 HG13 ILE B 2 17.758 4.348 -0.448 1.00 0.52 H new ATOM 0 HG21 ILE B 2 15.909 2.748 2.315 1.00 42.45 H new ATOM 0 HG22 ILE B 2 14.436 3.683 1.962 1.00 42.45 H new ATOM 0 HG23 ILE B 2 15.152 2.642 0.708 1.00 42.45 H new ATOM 0 HD11 ILE B 2 19.682 4.226 1.103 1.00 62.10 H new ATOM 0 HD12 ILE B 2 18.686 5.658 1.458 1.00 62.10 H new ATOM 0 HD13 ILE B 2 18.571 4.214 2.493 1.00 62.10 H new ATOM 373 N ALA B 3 14.557 7.104 1.239 1.00 64.42 N ATOM 374 CA ALA B 3 13.495 7.925 1.797 1.00 64.15 C ATOM 375 C ALA B 3 12.614 8.451 0.661 1.00 33.51 C ATOM 376 O ALA B 3 11.422 8.687 0.854 1.00 13.44 O ATOM 377 CB ALA B 3 14.104 9.051 2.633 1.00 4.22 C ATOM 0 H ALA B 3 15.501 7.416 1.466 1.00 64.42 H new ATOM 0 HA ALA B 3 12.862 7.335 2.460 1.00 64.15 H new ATOM 0 HB1 ALA B 3 13.307 9.666 3.051 1.00 4.22 H new ATOM 0 HB2 ALA B 3 14.695 8.624 3.443 1.00 4.22 H new ATOM 0 HB3 ALA B 3 14.745 9.667 2.002 1.00 4.22 H new ATOM 383 N ALA B 4 13.236 8.619 -0.496 1.00 73.00 N ATOM 384 CA ALA B 4 12.523 9.114 -1.663 1.00 31.55 C ATOM 385 C ALA B 4 11.366 8.169 -1.987 1.00 45.01 C ATOM 386 O ALA B 4 10.351 8.590 -2.540 1.00 33.44 O ATOM 387 CB ALA B 4 13.500 9.264 -2.832 1.00 62.44 C ATOM 0 H ALA B 4 14.225 8.422 -0.651 1.00 73.00 H new ATOM 0 HA ALA B 4 12.098 10.098 -1.465 1.00 31.55 H new ATOM 0 HB1 ALA B 4 12.966 9.635 -3.707 1.00 62.44 H new ATOM 0 HB2 ALA B 4 14.286 9.969 -2.561 1.00 62.44 H new ATOM 0 HB3 ALA B 4 13.944 8.295 -3.062 1.00 62.44 H new ATOM 393 N LEU B 5 11.557 6.907 -1.630 1.00 51.12 N ATOM 394 CA LEU B 5 10.541 5.897 -1.876 1.00 31.14 C ATOM 395 C LEU B 5 9.399 6.074 -0.873 1.00 50.34 C ATOM 396 O LEU B 5 8.237 5.838 -1.203 1.00 24.34 O ATOM 397 CB LEU B 5 11.161 4.499 -1.863 1.00 63.44 C ATOM 398 CG LEU B 5 12.505 4.353 -2.579 1.00 53.44 C ATOM 399 CD1 LEU B 5 13.122 2.979 -2.315 1.00 51.23 C ATOM 400 CD2 LEU B 5 12.362 4.640 -4.076 1.00 21.51 C ATOM 0 H LEU B 5 12.400 6.561 -1.172 1.00 51.12 H new ATOM 0 HA LEU B 5 10.113 6.021 -2.871 1.00 31.14 H new ATOM 0 HB2 LEU B 5 11.289 4.190 -0.826 1.00 63.44 H new ATOM 0 HB3 LEU B 5 10.453 3.805 -2.317 1.00 63.44 H new ATOM 0 HG LEU B 5 13.191 5.096 -2.172 1.00 53.44 H new ATOM 0 HD11 LEU B 5 14.076 2.903 -2.836 1.00 51.23 H new ATOM 0 HD12 LEU B 5 13.282 2.851 -1.244 1.00 51.23 H new ATOM 0 HD13 LEU B 5 12.448 2.202 -2.676 1.00 51.23 H new ATOM 0 HD21 LEU B 5 13.331 4.529 -4.562 1.00 21.51 H new ATOM 0 HD22 LEU B 5 11.654 3.937 -4.515 1.00 21.51 H new ATOM 0 HD23 LEU B 5 11.999 5.658 -4.218 1.00 21.51 H new ATOM 412 N LYS B 6 9.769 6.488 0.329 1.00 15.10 N ATOM 413 CA LYS B 6 8.790 6.699 1.382 1.00 63.32 C ATOM 414 C LYS B 6 7.720 7.675 0.889 1.00 33.12 C ATOM 415 O LYS B 6 6.526 7.400 0.999 1.00 21.13 O ATOM 416 CB LYS B 6 9.480 7.144 2.674 1.00 52.42 C ATOM 417 CG LYS B 6 8.652 6.755 3.899 1.00 60.24 C ATOM 418 CD LYS B 6 8.893 5.293 4.283 1.00 32.50 C ATOM 419 CE LYS B 6 8.346 4.996 5.680 1.00 45.14 C ATOM 420 NZ LYS B 6 8.323 3.536 5.929 1.00 14.42 N ATOM 0 H LYS B 6 10.733 6.683 0.598 1.00 15.10 H new ATOM 0 HA LYS B 6 8.283 5.765 1.624 1.00 63.32 H new ATOM 0 HB2 LYS B 6 10.468 6.688 2.739 1.00 52.42 H new ATOM 0 HB3 LYS B 6 9.628 8.224 2.658 1.00 52.42 H new ATOM 0 HG2 LYS B 6 8.910 7.402 4.737 1.00 60.24 H new ATOM 0 HG3 LYS B 6 7.593 6.910 3.691 1.00 60.24 H new ATOM 0 HD2 LYS B 6 8.415 4.638 3.555 1.00 32.50 H new ATOM 0 HD3 LYS B 6 9.961 5.077 4.253 1.00 32.50 H new ATOM 0 HE2 LYS B 6 8.963 5.489 6.431 1.00 45.14 H new ATOM 0 HE3 LYS B 6 7.340 5.403 5.777 1.00 45.14 H new ATOM 0 HZ1 LYS B 6 7.949 3.352 6.882 1.00 14.42 H new ATOM 0 HZ2 LYS B 6 7.715 3.073 5.223 1.00 14.42 H new ATOM 0 HZ3 LYS B 6 9.289 3.156 5.857 1.00 14.42 H new ATOM 434 N GLU B 7 8.186 8.795 0.356 1.00 1.10 N ATOM 435 CA GLU B 7 7.283 9.813 -0.154 1.00 32.44 C ATOM 436 C GLU B 7 6.380 9.226 -1.240 1.00 2.41 C ATOM 437 O GLU B 7 5.224 9.623 -1.372 1.00 54.52 O ATOM 438 CB GLU B 7 8.061 11.020 -0.681 1.00 14.41 C ATOM 439 CG GLU B 7 7.826 12.251 0.198 1.00 1.24 C ATOM 440 CD GLU B 7 8.616 13.454 -0.320 1.00 12.25 C ATOM 441 OE1 GLU B 7 8.340 13.864 -1.469 1.00 44.10 O ATOM 442 OE2 GLU B 7 9.481 13.936 0.443 1.00 54.04 O ATOM 0 H GLU B 7 9.177 9.020 0.266 1.00 1.10 H new ATOM 0 HA GLU B 7 6.654 10.157 0.667 1.00 32.44 H new ATOM 0 HB2 GLU B 7 9.125 10.787 -0.709 1.00 14.41 H new ATOM 0 HB3 GLU B 7 7.755 11.236 -1.705 1.00 14.41 H new ATOM 0 HG2 GLU B 7 6.763 12.491 0.217 1.00 1.24 H new ATOM 0 HG3 GLU B 7 8.122 12.032 1.224 1.00 1.24 H new ATOM 449 N LYS B 8 6.942 8.289 -1.990 1.00 70.51 N ATOM 450 CA LYS B 8 6.202 7.643 -3.060 1.00 55.05 C ATOM 451 C LYS B 8 4.948 6.984 -2.482 1.00 72.50 C ATOM 452 O LYS B 8 3.843 7.201 -2.977 1.00 74.12 O ATOM 453 CB LYS B 8 7.106 6.677 -3.829 1.00 71.25 C ATOM 454 CG LYS B 8 6.540 6.390 -5.222 1.00 4.01 C ATOM 455 CD LYS B 8 7.647 5.949 -6.182 1.00 42.31 C ATOM 456 CE LYS B 8 7.136 4.887 -7.157 1.00 43.44 C ATOM 457 NZ LYS B 8 7.956 3.658 -7.063 1.00 72.35 N ATOM 0 H LYS B 8 7.902 7.962 -1.877 1.00 70.51 H new ATOM 0 HA LYS B 8 5.867 8.380 -3.790 1.00 55.05 H new ATOM 0 HB2 LYS B 8 8.106 7.102 -3.919 1.00 71.25 H new ATOM 0 HB3 LYS B 8 7.205 5.745 -3.273 1.00 71.25 H new ATOM 0 HG2 LYS B 8 5.779 5.612 -5.156 1.00 4.01 H new ATOM 0 HG3 LYS B 8 6.050 7.283 -5.611 1.00 4.01 H new ATOM 0 HD2 LYS B 8 8.016 6.811 -6.738 1.00 42.31 H new ATOM 0 HD3 LYS B 8 8.489 5.552 -5.614 1.00 42.31 H new ATOM 0 HE2 LYS B 8 6.094 4.654 -6.936 1.00 43.44 H new ATOM 0 HE3 LYS B 8 7.167 5.275 -8.175 1.00 43.44 H new ATOM 0 HZ1 LYS B 8 7.595 2.948 -7.732 1.00 72.35 H new ATOM 0 HZ2 LYS B 8 8.945 3.882 -7.296 1.00 72.35 H new ATOM 0 HZ3 LYS B 8 7.905 3.280 -6.096 1.00 72.35 H new ATOM 471 N ILE B 9 5.161 6.192 -1.442 1.00 62.31 N ATOM 472 CA ILE B 9 4.062 5.500 -0.790 1.00 10.23 C ATOM 473 C ILE B 9 2.988 6.516 -0.393 1.00 3.14 C ATOM 474 O ILE B 9 1.797 6.257 -0.548 1.00 64.03 O ATOM 475 CB ILE B 9 4.576 4.660 0.380 1.00 31.25 C ATOM 476 CG1 ILE B 9 5.707 3.730 -0.066 1.00 53.14 C ATOM 477 CG2 ILE B 9 3.434 3.892 1.049 1.00 75.14 C ATOM 478 CD1 ILE B 9 6.838 3.708 0.963 1.00 20.42 C ATOM 0 H ILE B 9 6.079 6.014 -1.034 1.00 62.31 H new ATOM 0 HA ILE B 9 3.595 4.795 -1.478 1.00 10.23 H new ATOM 0 HB ILE B 9 4.991 5.336 1.128 1.00 31.25 H new ATOM 0 HG12 ILE B 9 5.319 2.721 -0.206 1.00 53.14 H new ATOM 0 HG13 ILE B 9 6.094 4.059 -1.030 1.00 53.14 H new ATOM 0 HG21 ILE B 9 3.828 3.303 1.877 1.00 75.14 H new ATOM 0 HG22 ILE B 9 2.693 4.597 1.425 1.00 75.14 H new ATOM 0 HG23 ILE B 9 2.967 3.228 0.322 1.00 75.14 H new ATOM 0 HD11 ILE B 9 7.628 3.040 0.621 1.00 20.42 H new ATOM 0 HD12 ILE B 9 7.240 4.714 1.083 1.00 20.42 H new ATOM 0 HD13 ILE B 9 6.453 3.355 1.920 1.00 20.42 H new ATOM 490 N ALA B 10 3.452 7.651 0.111 1.00 71.13 N ATOM 491 CA ALA B 10 2.546 8.707 0.531 1.00 40.14 C ATOM 492 C ALA B 10 1.862 9.307 -0.700 1.00 45.34 C ATOM 493 O ALA B 10 0.758 9.838 -0.602 1.00 55.13 O ATOM 494 CB ALA B 10 3.320 9.753 1.334 1.00 23.35 C ATOM 0 H ALA B 10 4.442 7.862 0.238 1.00 71.13 H new ATOM 0 HA ALA B 10 1.766 8.308 1.180 1.00 40.14 H new ATOM 0 HB1 ALA B 10 2.641 10.545 1.649 1.00 23.35 H new ATOM 0 HB2 ALA B 10 3.762 9.283 2.213 1.00 23.35 H new ATOM 0 HB3 ALA B 10 4.109 10.177 0.713 1.00 23.35 H new ATOM 500 N ALA B 11 2.547 9.199 -1.829 1.00 0.33 N ATOM 501 CA ALA B 11 2.019 9.723 -3.077 1.00 62.31 C ATOM 502 C ALA B 11 0.823 8.877 -3.515 1.00 50.32 C ATOM 503 O ALA B 11 -0.174 9.409 -4.003 1.00 2.25 O ATOM 504 CB ALA B 11 3.130 9.752 -4.129 1.00 52.15 C ATOM 0 H ALA B 11 3.463 8.756 -1.906 1.00 0.33 H new ATOM 0 HA ALA B 11 1.668 10.746 -2.946 1.00 62.31 H new ATOM 0 HB1 ALA B 11 2.734 10.145 -5.065 1.00 52.15 H new ATOM 0 HB2 ALA B 11 3.943 10.390 -3.782 1.00 52.15 H new ATOM 0 HB3 ALA B 11 3.505 8.741 -4.290 1.00 52.15 H new ATOM 510 N LEU B 12 0.960 7.573 -3.326 1.00 23.41 N ATOM 511 CA LEU B 12 -0.097 6.647 -3.696 1.00 63.14 C ATOM 512 C LEU B 12 -1.203 6.694 -2.639 1.00 13.01 C ATOM 513 O LEU B 12 -2.386 6.650 -2.971 1.00 44.43 O ATOM 514 CB LEU B 12 0.473 5.246 -3.927 1.00 12.21 C ATOM 515 CG LEU B 12 1.816 5.181 -4.658 1.00 74.31 C ATOM 516 CD1 LEU B 12 2.688 4.054 -4.102 1.00 21.43 C ATOM 517 CD2 LEU B 12 1.612 5.056 -6.169 1.00 51.02 C ATOM 0 H LEU B 12 1.788 7.135 -2.921 1.00 23.41 H new ATOM 0 HA LEU B 12 -0.547 6.943 -4.644 1.00 63.14 H new ATOM 0 HB2 LEU B 12 0.584 4.756 -2.960 1.00 12.21 H new ATOM 0 HB3 LEU B 12 -0.256 4.668 -4.495 1.00 12.21 H new ATOM 0 HG LEU B 12 2.347 6.116 -4.481 1.00 74.31 H new ATOM 0 HD11 LEU B 12 3.636 4.029 -4.639 1.00 21.43 H new ATOM 0 HD12 LEU B 12 2.875 4.228 -3.042 1.00 21.43 H new ATOM 0 HD13 LEU B 12 2.175 3.101 -4.228 1.00 21.43 H new ATOM 0 HD21 LEU B 12 2.582 5.012 -6.665 1.00 51.02 H new ATOM 0 HD22 LEU B 12 1.052 4.147 -6.386 1.00 51.02 H new ATOM 0 HD23 LEU B 12 1.057 5.920 -6.534 1.00 51.02 H new ATOM 529 N LYS B 13 -0.778 6.784 -1.388 1.00 30.13 N ATOM 530 CA LYS B 13 -1.717 6.838 -0.280 1.00 63.24 C ATOM 531 C LYS B 13 -2.664 8.023 -0.477 1.00 42.23 C ATOM 532 O LYS B 13 -3.845 7.943 -0.140 1.00 24.44 O ATOM 533 CB LYS B 13 -0.971 6.862 1.055 1.00 22.35 C ATOM 534 CG LYS B 13 -0.461 5.467 1.424 1.00 44.22 C ATOM 535 CD LYS B 13 0.579 5.541 2.544 1.00 74.25 C ATOM 536 CE LYS B 13 0.321 4.465 3.602 1.00 14.13 C ATOM 537 NZ LYS B 13 0.120 5.085 4.931 1.00 23.40 N ATOM 0 H LYS B 13 0.204 6.821 -1.116 1.00 30.13 H new ATOM 0 HA LYS B 13 -2.332 5.938 -0.258 1.00 63.24 H new ATOM 0 HB2 LYS B 13 -0.132 7.555 0.994 1.00 22.35 H new ATOM 0 HB3 LYS B 13 -1.633 7.230 1.839 1.00 22.35 H new ATOM 0 HG2 LYS B 13 -1.297 4.842 1.740 1.00 44.22 H new ATOM 0 HG3 LYS B 13 -0.022 4.993 0.546 1.00 44.22 H new ATOM 0 HD2 LYS B 13 1.578 5.414 2.127 1.00 74.25 H new ATOM 0 HD3 LYS B 13 0.550 6.527 3.008 1.00 74.25 H new ATOM 0 HE2 LYS B 13 -0.558 3.881 3.329 1.00 14.13 H new ATOM 0 HE3 LYS B 13 1.163 3.774 3.640 1.00 14.13 H new ATOM 0 HZ1 LYS B 13 -0.054 4.342 5.638 1.00 23.40 H new ATOM 0 HZ2 LYS B 13 0.970 5.622 5.195 1.00 23.40 H new ATOM 0 HZ3 LYS B 13 -0.698 5.727 4.895 1.00 23.40 H new ATOM 551 N GLU B 14 -2.111 9.096 -1.022 1.00 0.41 N ATOM 552 CA GLU B 14 -2.891 10.297 -1.269 1.00 60.43 C ATOM 553 C GLU B 14 -3.945 10.035 -2.347 1.00 21.15 C ATOM 554 O GLU B 14 -5.052 10.566 -2.281 1.00 61.20 O ATOM 555 CB GLU B 14 -1.987 11.468 -1.658 1.00 51.23 C ATOM 556 CG GLU B 14 -2.484 12.775 -1.037 1.00 13.15 C ATOM 557 CD GLU B 14 -2.385 13.930 -2.036 1.00 2.13 C ATOM 558 OE1 GLU B 14 -1.467 13.871 -2.882 1.00 21.23 O ATOM 559 OE2 GLU B 14 -3.229 14.845 -1.930 1.00 72.12 O ATOM 0 H GLU B 14 -1.132 9.159 -1.300 1.00 0.41 H new ATOM 0 HA GLU B 14 -3.404 10.568 -0.347 1.00 60.43 H new ATOM 0 HB2 GLU B 14 -0.967 11.270 -1.329 1.00 51.23 H new ATOM 0 HB3 GLU B 14 -1.958 11.565 -2.743 1.00 51.23 H new ATOM 0 HG2 GLU B 14 -3.518 12.658 -0.713 1.00 13.15 H new ATOM 0 HG3 GLU B 14 -1.896 13.006 -0.149 1.00 13.15 H new ATOM 566 N LYS B 15 -3.562 9.215 -3.315 1.00 21.30 N ATOM 567 CA LYS B 15 -4.460 8.875 -4.406 1.00 51.53 C ATOM 568 C LYS B 15 -5.717 8.213 -3.839 1.00 22.13 C ATOM 569 O LYS B 15 -6.834 8.611 -4.165 1.00 54.34 O ATOM 570 CB LYS B 15 -3.735 8.026 -5.451 1.00 4.43 C ATOM 571 CG LYS B 15 -3.310 8.875 -6.651 1.00 24.23 C ATOM 572 CD LYS B 15 -2.392 8.084 -7.585 1.00 51.22 C ATOM 573 CE LYS B 15 -2.264 8.778 -8.943 1.00 11.31 C ATOM 574 NZ LYS B 15 -1.289 9.889 -8.867 1.00 13.33 N ATOM 0 H LYS B 15 -2.643 8.776 -3.367 1.00 21.30 H new ATOM 0 HA LYS B 15 -4.783 9.775 -4.929 1.00 51.53 H new ATOM 0 HB2 LYS B 15 -2.858 7.561 -5.001 1.00 4.43 H new ATOM 0 HB3 LYS B 15 -4.387 7.219 -5.785 1.00 4.43 H new ATOM 0 HG2 LYS B 15 -4.193 9.206 -7.198 1.00 24.23 H new ATOM 0 HG3 LYS B 15 -2.796 9.771 -6.303 1.00 24.23 H new ATOM 0 HD2 LYS B 15 -1.407 7.981 -7.131 1.00 51.22 H new ATOM 0 HD3 LYS B 15 -2.787 7.077 -7.722 1.00 51.22 H new ATOM 0 HE2 LYS B 15 -1.946 8.058 -9.697 1.00 11.31 H new ATOM 0 HE3 LYS B 15 -3.236 9.160 -9.256 1.00 11.31 H new ATOM 0 HZ1 LYS B 15 -1.214 10.349 -9.797 1.00 13.33 H new ATOM 0 HZ2 LYS B 15 -1.608 10.583 -8.162 1.00 13.33 H new ATOM 0 HZ3 LYS B 15 -0.359 9.516 -8.589 1.00 13.33 H new ATOM 588 N ILE B 16 -5.492 7.212 -3.000 1.00 74.43 N ATOM 589 CA ILE B 16 -6.594 6.491 -2.384 1.00 1.02 C ATOM 590 C ILE B 16 -7.330 7.420 -1.417 1.00 52.54 C ATOM 591 O ILE B 16 -8.537 7.288 -1.222 1.00 12.13 O ATOM 592 CB ILE B 16 -6.091 5.200 -1.734 1.00 43.13 C ATOM 593 CG1 ILE B 16 -7.247 4.234 -1.469 1.00 43.00 C ATOM 594 CG2 ILE B 16 -5.293 5.501 -0.463 1.00 42.51 C ATOM 595 CD1 ILE B 16 -7.884 4.502 -0.104 1.00 4.01 C ATOM 0 H ILE B 16 -4.564 6.883 -2.733 1.00 74.43 H new ATOM 0 HA ILE B 16 -7.316 6.181 -3.139 1.00 1.02 H new ATOM 0 HB ILE B 16 -5.413 4.708 -2.431 1.00 43.13 H new ATOM 0 HG12 ILE B 16 -7.999 4.337 -2.252 1.00 43.00 H new ATOM 0 HG13 ILE B 16 -6.884 3.207 -1.509 1.00 43.00 H new ATOM 0 HG21 ILE B 16 -4.947 4.567 -0.021 1.00 42.51 H new ATOM 0 HG22 ILE B 16 -4.434 6.125 -0.712 1.00 42.51 H new ATOM 0 HG23 ILE B 16 -5.929 6.026 0.250 1.00 42.51 H new ATOM 0 HD11 ILE B 16 -8.703 3.801 0.059 1.00 4.01 H new ATOM 0 HD12 ILE B 16 -7.136 4.374 0.678 1.00 4.01 H new ATOM 0 HD13 ILE B 16 -8.268 5.522 -0.075 1.00 4.01 H new ATOM 607 N ALA B 17 -6.572 8.340 -0.838 1.00 4.43 N ATOM 608 CA ALA B 17 -7.137 9.291 0.104 1.00 71.04 C ATOM 609 C ALA B 17 -8.358 9.963 -0.528 1.00 71.21 C ATOM 610 O ALA B 17 -9.256 10.418 0.179 1.00 70.41 O ATOM 611 CB ALA B 17 -6.065 10.300 0.517 1.00 14.25 C ATOM 0 H ALA B 17 -5.571 8.447 -1.003 1.00 4.43 H new ATOM 0 HA ALA B 17 -7.471 8.783 1.009 1.00 71.04 H new ATOM 0 HB1 ALA B 17 -6.490 11.013 1.224 1.00 14.25 H new ATOM 0 HB2 ALA B 17 -5.233 9.775 0.987 1.00 14.25 H new ATOM 0 HB3 ALA B 17 -5.707 10.832 -0.365 1.00 14.25 H new ATOM 617 N ALA B 18 -8.352 10.004 -1.852 1.00 11.22 N ATOM 618 CA ALA B 18 -9.447 10.614 -2.587 1.00 24.12 C ATOM 619 C ALA B 18 -10.603 9.617 -2.690 1.00 3.31 C ATOM 620 O ALA B 18 -11.768 10.010 -2.689 1.00 23.11 O ATOM 621 CB ALA B 18 -8.948 11.073 -3.959 1.00 61.23 C ATOM 0 H ALA B 18 -7.606 9.625 -2.435 1.00 11.22 H new ATOM 0 HA ALA B 18 -9.817 11.496 -2.064 1.00 24.12 H new ATOM 0 HB1 ALA B 18 -9.769 11.531 -4.510 1.00 61.23 H new ATOM 0 HB2 ALA B 18 -8.147 11.801 -3.830 1.00 61.23 H new ATOM 0 HB3 ALA B 18 -8.571 10.214 -4.515 1.00 61.23 H new ATOM 627 N LEU B 19 -10.240 8.345 -2.778 1.00 31.34 N ATOM 628 CA LEU B 19 -11.232 7.289 -2.881 1.00 12.12 C ATOM 629 C LEU B 19 -11.965 7.151 -1.546 1.00 64.42 C ATOM 630 O LEU B 19 -13.189 7.032 -1.514 1.00 21.22 O ATOM 631 CB LEU B 19 -10.584 5.990 -3.364 1.00 31.34 C ATOM 632 CG LEU B 19 -9.618 6.121 -4.544 1.00 3.12 C ATOM 633 CD1 LEU B 19 -8.866 4.811 -4.785 1.00 45.30 C ATOM 634 CD2 LEU B 19 -10.347 6.603 -5.799 1.00 61.03 C ATOM 0 H LEU B 19 -9.272 8.023 -2.780 1.00 31.34 H new ATOM 0 HA LEU B 19 -11.981 7.543 -3.631 1.00 12.12 H new ATOM 0 HB2 LEU B 19 -10.047 5.543 -2.528 1.00 31.34 H new ATOM 0 HB3 LEU B 19 -11.375 5.294 -3.643 1.00 31.34 H new ATOM 0 HG LEU B 19 -8.874 6.878 -4.294 1.00 3.12 H new ATOM 0 HD11 LEU B 19 -8.186 4.931 -5.629 1.00 45.30 H new ATOM 0 HD12 LEU B 19 -8.295 4.550 -3.894 1.00 45.30 H new ATOM 0 HD13 LEU B 19 -9.580 4.017 -5.004 1.00 45.30 H new ATOM 0 HD21 LEU B 19 -9.637 6.687 -6.622 1.00 61.03 H new ATOM 0 HD22 LEU B 19 -11.127 5.889 -6.064 1.00 61.03 H new ATOM 0 HD23 LEU B 19 -10.797 7.577 -5.607 1.00 61.03 H new ATOM 646 N LYS B 20 -11.185 7.171 -0.475 1.00 73.43 N ATOM 647 CA LYS B 20 -11.745 7.049 0.862 1.00 53.20 C ATOM 648 C LYS B 20 -12.494 8.335 1.215 1.00 51.43 C ATOM 649 O LYS B 20 -13.466 8.304 1.967 1.00 74.42 O ATOM 650 CB LYS B 20 -10.654 6.678 1.868 1.00 3.32 C ATOM 651 CG LYS B 20 -9.448 7.611 1.739 1.00 32.14 C ATOM 652 CD LYS B 20 -9.058 8.193 3.099 1.00 25.13 C ATOM 653 CE LYS B 20 -9.735 9.544 3.332 1.00 64.03 C ATOM 654 NZ LYS B 20 -10.867 9.400 4.275 1.00 53.53 N ATOM 0 H LYS B 20 -10.170 7.270 -0.505 1.00 73.43 H new ATOM 0 HA LYS B 20 -12.470 6.236 0.899 1.00 53.20 H new ATOM 0 HB2 LYS B 20 -11.054 6.733 2.880 1.00 3.32 H new ATOM 0 HB3 LYS B 20 -10.340 5.647 1.705 1.00 3.32 H new ATOM 0 HG2 LYS B 20 -8.604 7.065 1.318 1.00 32.14 H new ATOM 0 HG3 LYS B 20 -9.682 8.420 1.047 1.00 32.14 H new ATOM 0 HD2 LYS B 20 -9.342 7.499 3.890 1.00 25.13 H new ATOM 0 HD3 LYS B 20 -7.976 8.311 3.151 1.00 25.13 H new ATOM 0 HE2 LYS B 20 -9.012 10.256 3.729 1.00 64.03 H new ATOM 0 HE3 LYS B 20 -10.092 9.947 2.384 1.00 64.03 H new ATOM 0 HZ1 LYS B 20 -11.316 10.326 4.422 1.00 53.53 H new ATOM 0 HZ2 LYS B 20 -11.564 8.736 3.882 1.00 53.53 H new ATOM 0 HZ3 LYS B 20 -10.517 9.036 5.184 1.00 53.53 H new ATOM 668 N GLU B 21 -12.015 9.435 0.654 1.00 0.20 N ATOM 669 CA GLU B 21 -12.628 10.730 0.900 1.00 10.52 C ATOM 670 C GLU B 21 -14.006 10.798 0.239 1.00 32.45 C ATOM 671 O GLU B 21 -14.307 10.016 -0.661 1.00 63.14 O ATOM 672 CB GLU B 21 -11.727 11.865 0.410 1.00 52.53 C ATOM 673 CG GLU B 21 -12.388 13.226 0.636 1.00 21.45 C ATOM 674 CD GLU B 21 -11.802 13.921 1.867 1.00 24.31 C ATOM 675 OE1 GLU B 21 -11.828 13.285 2.944 1.00 14.21 O ATOM 676 OE2 GLU B 21 -11.343 15.072 1.705 1.00 12.43 O ATOM 0 H GLU B 21 -11.209 9.457 0.029 1.00 0.20 H new ATOM 0 HA GLU B 21 -12.756 10.852 1.976 1.00 10.52 H new ATOM 0 HB2 GLU B 21 -10.772 11.829 0.935 1.00 52.53 H new ATOM 0 HB3 GLU B 21 -11.513 11.732 -0.651 1.00 52.53 H new ATOM 0 HG2 GLU B 21 -12.246 13.854 -0.243 1.00 21.45 H new ATOM 0 HG3 GLU B 21 -13.463 13.096 0.764 1.00 21.45 H new TER 683 GLU B 21