USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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 GLY N :NH3+ -114:sc= 0.068 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= -0.146 (180deg=-0.297) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -119:sc= 1.04 (180deg=-1.06) USER MOD Single : A 25 HIS : no HD1:sc= -0.4 X(o=-0.4,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.661 -1.638 -3.321 1.00 0.00 N ATOM 2 CA GLY A 1 55.508 -0.850 -2.113 1.00 0.00 C ATOM 3 C GLY A 1 56.736 -0.008 -1.824 1.00 0.00 C ATOM 4 O GLY A 1 57.810 -0.252 -2.374 1.00 0.00 O ATOM 0 H1 GLY A 1 54.986 -1.307 -4.039 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.630 -1.534 -3.683 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.477 -2.639 -3.108 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.638 -0.200 -2.212 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.317 -1.513 -1.269 1.00 0.00 H new ATOM 10 N ARG A 2 56.575 0.986 -0.957 1.00 0.00 N ATOM 11 CA ARG A 2 57.685 1.862 -0.601 1.00 0.00 C ATOM 12 C ARG A 2 58.207 2.583 -1.844 1.00 0.00 C ATOM 13 O ARG A 2 59.412 2.622 -2.093 1.00 0.00 O ATOM 14 CB ARG A 2 58.811 1.039 0.046 1.00 0.00 C ATOM 15 CG ARG A 2 59.757 1.960 0.825 1.00 0.00 C ATOM 16 CD ARG A 2 60.948 1.150 1.339 1.00 0.00 C ATOM 17 NE ARG A 2 60.463 0.086 2.261 1.00 0.00 N ATOM 18 CZ ARG A 2 59.822 0.410 3.351 1.00 0.00 C ATOM 19 NH1 ARG A 2 58.559 0.104 3.482 1.00 0.00 N ATOM 20 NH2 ARG A 2 60.442 1.038 4.312 1.00 0.00 N ATOM 0 H ARG A 2 55.694 1.204 -0.491 1.00 0.00 H new ATOM 0 HA ARG A 2 57.334 2.607 0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.386 0.291 0.715 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.366 0.501 -0.722 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.104 2.770 0.183 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.228 2.420 1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 2 61.486 0.704 0.503 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.650 1.804 1.857 1.00 0.00 H new ATOM 0 HE ARG A 2 60.632 -0.896 2.041 1.00 0.00 H new ATOM 0 HH11 ARG A 2 58.073 -0.388 2.732 1.00 0.00 H new ATOM 0 HH12 ARG A 2 58.059 0.357 4.334 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.429 1.276 4.212 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.940 1.291 5.163 1.00 0.00 H new ATOM 34 N ARG A 3 57.287 3.146 -2.622 1.00 0.00 N ATOM 35 CA ARG A 3 57.659 3.862 -3.841 1.00 0.00 C ATOM 36 C ARG A 3 58.193 5.250 -3.501 1.00 0.00 C ATOM 37 O ARG A 3 58.998 5.815 -4.242 1.00 0.00 O ATOM 38 CB ARG A 3 56.436 3.988 -4.763 1.00 0.00 C ATOM 39 CG ARG A 3 56.873 4.396 -6.191 1.00 0.00 C ATOM 40 CD ARG A 3 57.252 3.156 -7.018 1.00 0.00 C ATOM 41 NE ARG A 3 57.544 3.567 -8.419 1.00 0.00 N ATOM 42 CZ ARG A 3 58.009 2.695 -9.271 1.00 0.00 C ATOM 43 NH1 ARG A 3 57.470 1.509 -9.351 1.00 0.00 N ATOM 44 NH2 ARG A 3 59.013 3.008 -10.044 1.00 0.00 N ATOM 0 H ARG A 3 56.285 3.122 -2.433 1.00 0.00 H new ATOM 0 HA ARG A 3 58.442 3.301 -4.352 1.00 0.00 H new ATOM 0 HB2 ARG A 3 55.900 3.040 -4.797 1.00 0.00 H new ATOM 0 HB3 ARG A 3 55.746 4.730 -4.362 1.00 0.00 H new ATOM 0 HG2 ARG A 3 56.064 4.935 -6.684 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.723 5.077 -6.136 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.123 2.666 -6.582 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.438 2.432 -7.002 1.00 0.00 H new ATOM 0 HE ARG A 3 57.381 4.530 -8.713 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.685 1.264 -8.747 1.00 0.00 H new ATOM 0 HH12 ARG A 3 57.834 0.827 -10.017 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.435 3.935 -9.982 1.00 0.00 H new ATOM 0 HH22 ARG A 3 59.376 2.326 -10.710 1.00 0.00 H new ATOM 58 N LYS A 4 57.739 5.795 -2.375 1.00 0.00 N ATOM 59 CA LYS A 4 58.177 7.118 -1.945 1.00 0.00 C ATOM 60 C LYS A 4 57.818 7.346 -0.479 1.00 0.00 C ATOM 61 O LYS A 4 57.023 8.227 -0.153 1.00 0.00 O ATOM 62 CB LYS A 4 57.515 8.194 -2.813 1.00 0.00 C ATOM 63 CG LYS A 4 58.207 9.542 -2.590 1.00 0.00 C ATOM 64 CD LYS A 4 57.493 10.622 -3.406 1.00 0.00 C ATOM 65 CE LYS A 4 58.115 11.987 -3.105 1.00 0.00 C ATOM 66 NZ LYS A 4 57.748 12.406 -1.722 1.00 0.00 N ATOM 0 H LYS A 4 57.073 5.344 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 4 59.260 7.180 -2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.576 7.914 -3.865 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.457 8.273 -2.565 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.191 9.801 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.254 9.479 -2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.574 10.401 -4.470 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.431 10.633 -3.162 1.00 0.00 H new ATOM 0 HE2 LYS A 4 59.199 11.935 -3.205 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.764 12.726 -3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.023 13.398 -1.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.721 12.309 -1.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.243 11.804 -1.034 1.00 0.00 H new ATOM 80 N ARG A 5 58.410 6.546 0.402 1.00 0.00 N ATOM 81 CA ARG A 5 58.145 6.669 1.831 1.00 0.00 C ATOM 82 C ARG A 5 56.639 6.634 2.097 1.00 0.00 C ATOM 83 O ARG A 5 56.011 5.578 2.011 1.00 0.00 O ATOM 84 CB ARG A 5 58.743 7.984 2.356 1.00 0.00 C ATOM 85 CG ARG A 5 60.277 7.993 2.173 1.00 0.00 C ATOM 86 CD ARG A 5 60.966 7.301 3.357 1.00 0.00 C ATOM 87 NE ARG A 5 62.444 7.382 3.184 1.00 0.00 N ATOM 88 CZ ARG A 5 63.037 8.543 3.169 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.364 9.123 4.292 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.305 9.125 2.032 1.00 0.00 N ATOM 0 H ARG A 5 59.072 5.811 0.154 1.00 0.00 H new ATOM 0 HA ARG A 5 58.608 5.831 2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.303 8.828 1.825 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.496 8.107 3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.541 7.486 1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.633 9.020 2.088 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.671 7.777 4.292 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.652 6.259 3.417 1.00 0.00 H new ATOM 0 HE ARG A 5 62.992 6.528 3.077 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.156 8.668 5.181 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.828 10.031 4.281 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.050 8.672 1.155 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.769 10.033 2.021 1.00 0.00 H new ATOM 104 N LYS A 6 56.063 7.795 2.418 1.00 0.00 N ATOM 105 CA LYS A 6 54.628 7.899 2.693 1.00 0.00 C ATOM 106 C LYS A 6 54.086 9.200 2.115 1.00 0.00 C ATOM 107 O LYS A 6 53.744 10.122 2.854 1.00 0.00 O ATOM 108 CB LYS A 6 54.381 7.871 4.202 1.00 0.00 C ATOM 109 CG LYS A 6 54.886 6.548 4.782 1.00 0.00 C ATOM 110 CD LYS A 6 54.507 6.463 6.263 1.00 0.00 C ATOM 111 CE LYS A 6 55.016 5.143 6.846 1.00 0.00 C ATOM 112 NZ LYS A 6 54.771 5.124 8.317 1.00 0.00 N ATOM 0 H LYS A 6 56.569 8.677 2.494 1.00 0.00 H new ATOM 0 HA LYS A 6 54.118 7.055 2.230 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.892 8.707 4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.317 7.987 4.408 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.453 5.710 4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.968 6.478 4.668 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.937 7.303 6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.425 6.530 6.377 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.509 4.303 6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.081 5.029 6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.116 4.227 8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.274 5.917 8.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 53.751 5.214 8.500 1.00 0.00 H new ATOM 126 N TRP A 7 54.014 9.268 0.787 1.00 0.00 N ATOM 127 CA TRP A 7 53.518 10.463 0.110 1.00 0.00 C ATOM 128 C TRP A 7 53.079 10.123 -1.311 1.00 0.00 C ATOM 129 O TRP A 7 52.684 11.004 -2.075 1.00 0.00 O ATOM 130 CB TRP A 7 54.616 11.532 0.057 1.00 0.00 C ATOM 131 CG TRP A 7 54.888 12.051 1.435 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.983 12.684 2.220 1.00 0.00 C ATOM 133 CD2 TRP A 7 56.128 11.999 2.196 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.586 13.021 3.419 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.908 12.625 3.457 1.00 0.00 C ATOM 136 CE3 TRP A 7 57.418 11.474 1.923 1.00 0.00 C ATOM 137 CZ2 TRP A 7 56.931 12.727 4.416 1.00 0.00 C ATOM 138 CZ3 TRP A 7 58.451 11.577 2.886 1.00 0.00 C ATOM 139 CH2 TRP A 7 58.207 12.202 4.130 1.00 0.00 C ATOM 0 H TRP A 7 54.292 8.512 0.161 1.00 0.00 H new ATOM 0 HA TRP A 7 52.664 10.846 0.669 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.526 11.110 -0.368 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.309 12.350 -0.595 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.957 12.892 1.953 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.111 13.503 4.182 1.00 0.00 H new ATOM 0 HE3 TRP A 7 57.613 10.993 0.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 56.740 13.205 5.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 59.430 11.176 2.669 1.00 0.00 H new ATOM 0 HH2 TRP A 7 58.998 12.277 4.861 1.00 0.00 H new ATOM 150 N LEU A 8 53.146 8.842 -1.658 1.00 0.00 N ATOM 151 CA LEU A 8 52.747 8.406 -2.991 1.00 0.00 C ATOM 152 C LEU A 8 51.251 8.664 -3.187 1.00 0.00 C ATOM 153 O LEU A 8 50.856 9.714 -3.690 1.00 0.00 O ATOM 154 CB LEU A 8 53.075 6.905 -3.188 1.00 0.00 C ATOM 155 CG LEU A 8 52.924 6.129 -1.846 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.408 4.705 -2.112 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.283 6.040 -1.122 1.00 0.00 C ATOM 0 H LEU A 8 53.469 8.095 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 8 53.304 8.973 -3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.410 6.477 -3.938 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.092 6.796 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 8 52.212 6.667 -1.220 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.306 4.172 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.438 4.756 -2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.114 4.176 -2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.162 5.495 -0.186 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.999 5.517 -1.756 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.650 7.045 -0.912 1.00 0.00 H new ATOM 169 N ARG A 9 50.427 7.706 -2.776 1.00 0.00 N ATOM 170 CA ARG A 9 48.982 7.855 -2.904 1.00 0.00 C ATOM 171 C ARG A 9 48.255 6.762 -2.134 1.00 0.00 C ATOM 172 O ARG A 9 47.080 6.497 -2.382 1.00 0.00 O ATOM 173 CB ARG A 9 48.560 7.830 -4.383 1.00 0.00 C ATOM 174 CG ARG A 9 49.191 6.630 -5.119 1.00 0.00 C ATOM 175 CD ARG A 9 48.554 5.299 -4.672 1.00 0.00 C ATOM 176 NE ARG A 9 48.676 4.304 -5.779 1.00 0.00 N ATOM 177 CZ ARG A 9 49.803 3.676 -5.979 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.843 3.947 -5.237 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.891 2.777 -6.921 1.00 0.00 N ATOM 0 H ARG A 9 50.730 6.827 -2.356 1.00 0.00 H new ATOM 0 HA ARG A 9 48.706 8.820 -2.480 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.474 7.774 -4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.864 8.758 -4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.064 6.753 -6.195 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.263 6.605 -4.925 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.050 4.927 -3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 9 47.505 5.451 -4.417 1.00 0.00 H new ATOM 0 HE ARG A 9 47.875 4.114 -6.382 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.775 4.650 -4.501 1.00 0.00 H new ATOM 0 HH12 ARG A 9 51.723 3.456 -5.394 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.079 2.565 -7.501 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.772 2.286 -7.077 1.00 0.00 H new ATOM 193 N ARG A 10 48.961 6.137 -1.187 1.00 0.00 N ATOM 194 CA ARG A 10 48.374 5.068 -0.369 1.00 0.00 C ATOM 195 C ARG A 10 46.922 5.404 -0.004 1.00 0.00 C ATOM 196 O ARG A 10 45.997 5.075 -0.746 1.00 0.00 O ATOM 197 CB ARG A 10 49.220 4.856 0.910 1.00 0.00 C ATOM 198 CG ARG A 10 49.870 6.184 1.334 1.00 0.00 C ATOM 199 CD ARG A 10 50.380 6.074 2.774 1.00 0.00 C ATOM 200 NE ARG A 10 49.221 6.030 3.710 1.00 0.00 N ATOM 201 CZ ARG A 10 49.417 6.132 4.996 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.007 5.184 5.795 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.023 7.180 5.484 1.00 0.00 N ATOM 0 H ARG A 10 49.934 6.350 -0.968 1.00 0.00 H new ATOM 0 HA ARG A 10 48.374 4.144 -0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.590 4.476 1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.990 4.106 0.727 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.695 6.426 0.664 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.146 6.995 1.255 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.988 5.176 2.888 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.020 6.924 3.010 1.00 0.00 H new ATOM 0 HE ARG A 10 48.275 5.920 3.345 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.534 4.365 5.414 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.160 5.263 6.800 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.344 7.920 4.860 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.176 7.259 6.489 1.00 0.00 H new ATOM 217 N ILE A 11 46.734 6.074 1.129 1.00 0.00 N ATOM 218 CA ILE A 11 45.395 6.462 1.565 1.00 0.00 C ATOM 219 C ILE A 11 44.986 7.760 0.873 1.00 0.00 C ATOM 220 O ILE A 11 43.805 8.107 0.823 1.00 0.00 O ATOM 221 CB ILE A 11 45.356 6.672 3.092 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.917 6.993 3.531 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.291 7.826 3.476 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.810 6.965 5.060 1.00 0.00 C ATOM 0 H ILE A 11 47.485 6.358 1.758 1.00 0.00 H new ATOM 0 HA ILE A 11 44.703 5.662 1.300 1.00 0.00 H new ATOM 0 HB ILE A 11 45.687 5.763 3.593 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.626 7.974 3.157 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.227 6.269 3.098 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.263 7.973 4.556 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.309 7.587 3.169 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.966 8.739 2.976 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.787 7.194 5.357 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.081 5.975 5.426 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.486 7.707 5.486 1.00 0.00 H new ATOM 236 N GLY A 12 45.972 8.467 0.327 1.00 0.00 N ATOM 237 CA GLY A 12 45.705 9.713 -0.366 1.00 0.00 C ATOM 238 C GLY A 12 44.683 9.531 -1.463 1.00 0.00 C ATOM 239 O GLY A 12 43.772 10.343 -1.623 1.00 0.00 O ATOM 0 H GLY A 12 46.955 8.196 0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.347 10.457 0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.631 10.099 -0.791 1.00 0.00 H new ATOM 243 N LYS A 13 44.822 8.445 -2.214 1.00 0.00 N ATOM 244 CA LYS A 13 43.890 8.147 -3.294 1.00 0.00 C ATOM 245 C LYS A 13 42.449 8.292 -2.804 1.00 0.00 C ATOM 246 O LYS A 13 41.514 8.372 -3.601 1.00 0.00 O ATOM 247 CB LYS A 13 44.129 6.718 -3.789 1.00 0.00 C ATOM 248 CG LYS A 13 43.097 6.355 -4.862 1.00 0.00 C ATOM 249 CD LYS A 13 43.521 5.062 -5.573 1.00 0.00 C ATOM 250 CE LYS A 13 43.761 3.945 -4.547 1.00 0.00 C ATOM 251 NZ LYS A 13 43.719 2.624 -5.237 1.00 0.00 N ATOM 0 H LYS A 13 45.568 7.759 -2.096 1.00 0.00 H new ATOM 0 HA LYS A 13 44.053 8.849 -4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.136 6.629 -4.197 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.060 6.019 -2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.115 6.226 -4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.009 7.166 -5.585 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.749 4.757 -6.279 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.429 5.237 -6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.727 4.084 -4.061 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.002 3.984 -3.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.881 1.865 -4.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.788 2.494 -5.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.459 2.590 -5.967 1.00 0.00 H new ATOM 265 N GLY A 14 42.284 8.323 -1.479 1.00 0.00 N ATOM 266 CA GLY A 14 40.968 8.454 -0.865 1.00 0.00 C ATOM 267 C GLY A 14 40.709 9.854 -0.336 1.00 0.00 C ATOM 268 O GLY A 14 39.600 10.373 -0.468 1.00 0.00 O ATOM 0 H GLY A 14 43.052 8.259 -0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.202 8.198 -1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.879 7.738 -0.048 1.00 0.00 H new ATOM 272 N VAL A 15 41.730 10.470 0.278 1.00 0.00 N ATOM 273 CA VAL A 15 41.585 11.824 0.841 1.00 0.00 C ATOM 274 C VAL A 15 42.327 12.855 -0.013 1.00 0.00 C ATOM 275 O VAL A 15 41.825 13.956 -0.235 1.00 0.00 O ATOM 276 CB VAL A 15 42.124 11.871 2.293 1.00 0.00 C ATOM 277 CG1 VAL A 15 43.550 11.322 2.341 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.108 13.314 2.814 1.00 0.00 C ATOM 0 H VAL A 15 42.656 10.059 0.398 1.00 0.00 H new ATOM 0 HA VAL A 15 40.523 12.069 0.844 1.00 0.00 H new ATOM 0 HB VAL A 15 41.483 11.256 2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.920 11.359 3.366 1.00 0.00 H new ATOM 0 HG12 VAL A 15 43.554 10.290 1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 15 44.194 11.925 1.701 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.489 13.336 3.835 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.737 13.937 2.179 1.00 0.00 H new ATOM 0 HG23 VAL A 15 41.087 13.695 2.799 1.00 0.00 H new ATOM 288 N LYS A 16 43.517 12.500 -0.487 1.00 0.00 N ATOM 289 CA LYS A 16 44.297 13.421 -1.308 1.00 0.00 C ATOM 290 C LYS A 16 43.493 13.861 -2.527 1.00 0.00 C ATOM 291 O LYS A 16 43.225 15.049 -2.709 1.00 0.00 O ATOM 292 CB LYS A 16 45.600 12.756 -1.760 1.00 0.00 C ATOM 293 CG LYS A 16 46.462 13.771 -2.521 1.00 0.00 C ATOM 294 CD LYS A 16 47.882 13.217 -2.699 1.00 0.00 C ATOM 295 CE LYS A 16 47.848 11.939 -3.546 1.00 0.00 C ATOM 296 NZ LYS A 16 49.214 11.662 -4.075 1.00 0.00 N ATOM 0 H LYS A 16 43.958 11.595 -0.321 1.00 0.00 H new ATOM 0 HA LYS A 16 44.535 14.299 -0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.145 12.377 -0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.380 11.900 -2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.019 13.981 -3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.495 14.714 -1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.514 13.964 -3.179 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.323 13.005 -1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 16 47.501 11.099 -2.944 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.143 12.053 -4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.193 11.676 -5.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.873 12.390 -3.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.530 10.727 -3.747 1.00 0.00 H new ATOM 310 N ILE A 17 43.109 12.897 -3.362 1.00 0.00 N ATOM 311 CA ILE A 17 42.333 13.201 -4.562 1.00 0.00 C ATOM 312 C ILE A 17 40.887 13.542 -4.179 1.00 0.00 C ATOM 313 O ILE A 17 40.008 13.638 -5.035 1.00 0.00 O ATOM 314 CB ILE A 17 42.365 11.996 -5.551 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.022 12.464 -6.993 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.367 10.914 -5.100 1.00 0.00 C ATOM 317 CD1 ILE A 17 43.284 12.968 -7.711 1.00 0.00 C ATOM 0 H ILE A 17 43.320 11.908 -3.231 1.00 0.00 H new ATOM 0 HA ILE A 17 42.777 14.064 -5.059 1.00 0.00 H new ATOM 0 HB ILE A 17 43.371 11.576 -5.550 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.582 11.639 -7.554 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.276 13.258 -6.956 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.398 10.077 -5.798 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.635 10.565 -4.103 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.361 11.333 -5.080 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.024 13.291 -8.719 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.707 13.807 -7.158 1.00 0.00 H new ATOM 0 HD13 ILE A 17 44.017 12.163 -7.766 1.00 0.00 H new ATOM 329 N ILE A 18 40.653 13.725 -2.884 1.00 0.00 N ATOM 330 CA ILE A 18 39.317 14.054 -2.397 1.00 0.00 C ATOM 331 C ILE A 18 38.316 12.981 -2.820 1.00 0.00 C ATOM 332 O ILE A 18 37.669 13.098 -3.861 1.00 0.00 O ATOM 333 CB ILE A 18 38.852 15.418 -2.950 1.00 0.00 C ATOM 334 CG1 ILE A 18 39.987 16.438 -2.794 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.615 15.899 -2.178 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.520 17.823 -3.259 1.00 0.00 C ATOM 0 H ILE A 18 41.365 13.652 -2.157 1.00 0.00 H new ATOM 0 HA ILE A 18 39.363 14.104 -1.309 1.00 0.00 H new ATOM 0 HB ILE A 18 38.594 15.314 -4.004 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.304 16.484 -1.752 1.00 0.00 H new ATOM 0 HG13 ILE A 18 40.852 16.123 -3.377 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.291 16.862 -2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 18 36.811 15.172 -2.290 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.864 16.005 -1.122 1.00 0.00 H new ATOM 0 HD11 ILE A 18 40.334 18.539 -3.144 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.225 17.775 -4.307 1.00 0.00 H new ATOM 0 HD13 ILE A 18 38.669 18.141 -2.657 1.00 0.00 H new ATOM 348 N GLY A 19 38.194 11.937 -2.005 1.00 0.00 N ATOM 349 CA GLY A 19 37.273 10.853 -2.299 1.00 0.00 C ATOM 350 C GLY A 19 35.838 11.226 -1.984 1.00 0.00 C ATOM 351 O GLY A 19 35.379 11.065 -0.853 1.00 0.00 O ATOM 0 H GLY A 19 38.721 11.822 -1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.355 10.583 -3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.554 9.972 -1.722 1.00 0.00 H new ATOM 355 N GLY A 20 35.126 11.725 -2.988 1.00 0.00 N ATOM 356 CA GLY A 20 33.740 12.117 -2.804 1.00 0.00 C ATOM 357 C GLY A 20 32.875 10.948 -2.376 1.00 0.00 C ATOM 358 O GLY A 20 31.722 11.127 -1.986 1.00 0.00 O ATOM 0 H GLY A 20 35.486 11.866 -3.932 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.682 12.906 -2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.354 12.533 -3.734 1.00 0.00 H new ATOM 362 N ALA A 21 33.436 9.744 -2.449 1.00 0.00 N ATOM 363 CA ALA A 21 32.702 8.544 -2.064 1.00 0.00 C ATOM 364 C ALA A 21 32.559 8.470 -0.546 1.00 0.00 C ATOM 365 O ALA A 21 32.149 7.445 -0.001 1.00 0.00 O ATOM 366 CB ALA A 21 33.427 7.310 -2.577 1.00 0.00 C ATOM 0 H ALA A 21 34.390 9.575 -2.769 1.00 0.00 H new ATOM 0 HA ALA A 21 31.706 8.586 -2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.874 6.416 -2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.498 7.355 -3.664 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.429 7.272 -2.149 1.00 0.00 H new ATOM 372 N ALA A 22 32.902 9.562 0.129 1.00 0.00 N ATOM 373 CA ALA A 22 32.811 9.614 1.585 1.00 0.00 C ATOM 374 C ALA A 22 32.870 11.057 2.071 1.00 0.00 C ATOM 375 O ALA A 22 32.059 11.479 2.897 1.00 0.00 O ATOM 376 CB ALA A 22 33.948 8.814 2.201 1.00 0.00 C ATOM 0 H ALA A 22 33.244 10.419 -0.305 1.00 0.00 H new ATOM 0 HA ALA A 22 31.859 9.182 1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.875 8.856 3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.882 7.777 1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.902 9.235 1.885 1.00 0.00 H new ATOM 382 N LEU A 23 33.835 11.812 1.551 1.00 0.00 N ATOM 383 CA LEU A 23 33.994 13.213 1.934 1.00 0.00 C ATOM 384 C LEU A 23 32.932 14.068 1.237 1.00 0.00 C ATOM 385 O LEU A 23 33.210 15.178 0.787 1.00 0.00 O ATOM 386 CB LEU A 23 35.421 13.689 1.556 1.00 0.00 C ATOM 387 CG LEU A 23 35.972 14.679 2.596 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.410 15.048 2.232 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.115 15.947 2.616 1.00 0.00 C ATOM 0 H LEU A 23 34.515 11.480 0.867 1.00 0.00 H new ATOM 0 HA LEU A 23 33.862 13.318 3.011 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.086 12.829 1.481 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.401 14.163 0.574 1.00 0.00 H new ATOM 0 HG LEU A 23 35.947 14.213 3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.803 15.750 2.968 1.00 0.00 H new ATOM 0 HD12 LEU A 23 38.025 14.148 2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.428 15.509 1.245 1.00 0.00 H new ATOM 0 HD21 LEU A 23 35.512 16.643 3.355 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.133 16.414 1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.089 15.688 2.876 1.00 0.00 H new ATOM 401 N ASP A 24 31.716 13.538 1.149 1.00 0.00 N ATOM 402 CA ASP A 24 30.625 14.259 0.503 1.00 0.00 C ATOM 403 C ASP A 24 29.294 13.553 0.743 1.00 0.00 C ATOM 404 O ASP A 24 28.251 13.996 0.263 1.00 0.00 O ATOM 405 CB ASP A 24 30.886 14.364 -0.999 1.00 0.00 C ATOM 406 CG ASP A 24 29.826 15.261 -1.642 1.00 0.00 C ATOM 407 OD1 ASP A 24 28.809 14.735 -2.060 1.00 0.00 O ATOM 408 OD2 ASP A 24 30.050 16.459 -1.703 1.00 0.00 O ATOM 0 H ASP A 24 31.463 12.620 1.514 1.00 0.00 H new ATOM 0 HA ASP A 24 30.573 15.259 0.934 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.880 14.773 -1.178 1.00 0.00 H new ATOM 0 HB3 ASP A 24 30.862 13.373 -1.453 1.00 0.00 H new ATOM 413 N HIS A 25 29.337 12.454 1.489 1.00 0.00 N ATOM 414 CA HIS A 25 28.125 11.696 1.785 1.00 0.00 C ATOM 415 C HIS A 25 27.069 12.602 2.410 1.00 0.00 C ATOM 416 O HIS A 25 25.896 12.238 2.496 1.00 0.00 O ATOM 417 CB HIS A 25 28.446 10.546 2.741 1.00 0.00 C ATOM 418 CG HIS A 25 27.194 9.758 3.018 1.00 0.00 C ATOM 419 ND1 HIS A 25 26.710 8.806 2.136 1.00 0.00 N ATOM 420 CD2 HIS A 25 26.317 9.772 4.075 1.00 0.00 C ATOM 421 CE1 HIS A 25 25.589 8.289 2.672 1.00 0.00 C ATOM 422 NE2 HIS A 25 25.304 8.843 3.853 1.00 0.00 N ATOM 0 H HIS A 25 30.190 12.070 1.897 1.00 0.00 H new ATOM 0 HA HIS A 25 27.735 11.291 0.851 1.00 0.00 H new ATOM 0 HB2 HIS A 25 29.207 9.898 2.305 1.00 0.00 H new ATOM 0 HB3 HIS A 25 28.856 10.937 3.672 1.00 0.00 H new ATOM 0 HD2 HIS A 25 26.400 10.406 4.945 1.00 0.00 H new ATOM 0 HE1 HIS A 25 24.993 7.520 2.204 1.00 0.00 H new ATOM 0 HE2 HIS A 25 24.514 8.631 4.462 1.00 0.00 H new ATOM 430 N LEU A 26 27.493 13.783 2.848 1.00 0.00 N ATOM 431 CA LEU A 26 26.576 14.733 3.466 1.00 0.00 C ATOM 432 C LEU A 26 25.416 15.048 2.529 1.00 0.00 C ATOM 433 O LEU A 26 25.255 14.409 1.490 1.00 0.00 O ATOM 434 CB LEU A 26 27.327 16.025 3.832 1.00 0.00 C ATOM 435 CG LEU A 26 28.016 16.647 2.574 1.00 0.00 C ATOM 436 CD1 LEU A 26 27.151 17.770 1.977 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.380 17.240 2.958 1.00 0.00 C ATOM 0 H LEU A 26 28.459 14.103 2.787 1.00 0.00 H new ATOM 0 HA LEU A 26 26.172 14.285 4.374 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.631 16.745 4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 26 28.077 15.811 4.593 1.00 0.00 H new ATOM 0 HG LEU A 26 28.143 15.853 1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 26 27.650 18.188 1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 26 26.182 17.366 1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.007 18.553 2.721 1.00 0.00 H new ATOM 0 HD21 LEU A 26 29.851 17.671 2.074 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.240 18.017 3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.018 16.454 3.363 1.00 0.00 H new TER 449 LEU A 26