USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0186 (180deg=-0.283) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 137:sc= -0.186 (180deg=-0.982) USER MOD Single : A 25 HIS : no HD1:sc=-0.00368 X(o=-0.0037,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.145 -2.118 -0.357 1.00 0.00 N ATOM 2 CA GLY A 1 56.202 -1.225 0.290 1.00 0.00 C ATOM 3 C GLY A 1 56.862 0.057 0.757 1.00 0.00 C ATOM 4 O GLY A 1 56.933 0.329 1.955 1.00 0.00 O ATOM 0 H1 GLY A 1 56.652 -2.982 -0.661 1.00 0.00 H new ATOM 0 H2 GLY A 1 57.558 -1.645 -1.186 1.00 0.00 H new ATOM 0 H3 GLY A 1 57.901 -2.368 0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.395 -0.986 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.750 -1.731 1.143 1.00 0.00 H new ATOM 10 N ARG A 2 57.349 0.846 -0.196 1.00 0.00 N ATOM 11 CA ARG A 2 58.008 2.105 0.131 1.00 0.00 C ATOM 12 C ARG A 2 58.345 2.878 -1.141 1.00 0.00 C ATOM 13 O ARG A 2 59.425 3.457 -1.259 1.00 0.00 O ATOM 14 CB ARG A 2 59.291 1.834 0.921 1.00 0.00 C ATOM 15 CG ARG A 2 60.133 0.792 0.182 1.00 0.00 C ATOM 16 CD ARG A 2 61.469 0.611 0.903 1.00 0.00 C ATOM 17 NE ARG A 2 61.220 0.241 2.325 1.00 0.00 N ATOM 18 CZ ARG A 2 62.219 0.150 3.160 1.00 0.00 C ATOM 19 NH1 ARG A 2 62.123 0.673 4.352 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.314 -0.466 2.803 1.00 0.00 N ATOM 0 H ARG A 2 57.300 0.638 -1.193 1.00 0.00 H new ATOM 0 HA ARG A 2 57.328 2.703 0.738 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.858 2.757 1.042 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.046 1.477 1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.600 -0.158 0.139 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.303 1.110 -0.847 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.057 -0.164 0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 2 62.050 1.532 0.852 1.00 0.00 H new ATOM 0 HE ARG A 2 60.269 0.059 2.646 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.267 1.153 4.631 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.904 0.602 5.005 1.00 0.00 H new ATOM 0 HH21 ARG A 2 63.388 -0.876 1.872 1.00 0.00 H new ATOM 0 HH22 ARG A 2 64.095 -0.537 3.455 1.00 0.00 H new ATOM 34 N ARG A 3 57.415 2.881 -2.091 1.00 0.00 N ATOM 35 CA ARG A 3 57.628 3.584 -3.351 1.00 0.00 C ATOM 36 C ARG A 3 57.976 5.047 -3.097 1.00 0.00 C ATOM 37 O ARG A 3 58.714 5.661 -3.868 1.00 0.00 O ATOM 38 CB ARG A 3 56.372 3.498 -4.219 1.00 0.00 C ATOM 39 CG ARG A 3 56.687 4.014 -5.625 1.00 0.00 C ATOM 40 CD ARG A 3 55.433 3.932 -6.497 1.00 0.00 C ATOM 41 NE ARG A 3 55.771 4.337 -7.890 1.00 0.00 N ATOM 42 CZ ARG A 3 54.886 4.209 -8.840 1.00 0.00 C ATOM 43 NH1 ARG A 3 53.745 3.625 -8.596 1.00 0.00 N ATOM 44 NH2 ARG A 3 55.143 4.665 -10.036 1.00 0.00 N ATOM 0 H ARG A 3 56.514 2.409 -2.014 1.00 0.00 H new ATOM 0 HA ARG A 3 58.460 3.110 -3.872 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.021 2.467 -4.269 1.00 0.00 H new ATOM 0 HB3 ARG A 3 55.569 4.087 -3.775 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.040 5.044 -5.574 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.489 3.424 -6.068 1.00 0.00 H new ATOM 0 HD2 ARG A 3 55.036 2.917 -6.488 1.00 0.00 H new ATOM 0 HD3 ARG A 3 54.655 4.582 -6.096 1.00 0.00 H new ATOM 0 HE ARG A 3 56.695 4.715 -8.101 1.00 0.00 H new ATOM 0 HH11 ARG A 3 53.544 3.268 -7.662 1.00 0.00 H new ATOM 0 HH12 ARG A 3 53.054 3.525 -9.339 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.035 5.121 -10.227 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.452 4.565 -10.779 1.00 0.00 H new ATOM 58 N LYS A 4 57.441 5.602 -2.013 1.00 0.00 N ATOM 59 CA LYS A 4 57.701 6.997 -1.669 1.00 0.00 C ATOM 60 C LYS A 4 57.356 7.264 -0.207 1.00 0.00 C ATOM 61 O LYS A 4 56.389 7.964 0.095 1.00 0.00 O ATOM 62 CB LYS A 4 56.876 7.920 -2.573 1.00 0.00 C ATOM 63 CG LYS A 4 57.383 9.361 -2.445 1.00 0.00 C ATOM 64 CD LYS A 4 56.613 10.262 -3.416 1.00 0.00 C ATOM 65 CE LYS A 4 57.298 11.629 -3.499 1.00 0.00 C ATOM 66 NZ LYS A 4 56.478 12.545 -4.340 1.00 0.00 N ATOM 0 H LYS A 4 56.829 5.111 -1.361 1.00 0.00 H new ATOM 0 HA LYS A 4 58.762 7.198 -1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.949 7.590 -3.609 1.00 0.00 H new ATOM 0 HB3 LYS A 4 55.823 7.869 -2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.252 9.714 -1.422 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.450 9.403 -2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.576 9.802 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.583 10.380 -3.080 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.421 12.047 -2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.296 11.523 -3.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.943 13.474 -4.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.383 12.147 -5.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 55.535 12.655 -3.915 1.00 0.00 H new ATOM 80 N ARG A 5 58.154 6.702 0.695 1.00 0.00 N ATOM 81 CA ARG A 5 57.929 6.883 2.124 1.00 0.00 C ATOM 82 C ARG A 5 56.499 6.492 2.499 1.00 0.00 C ATOM 83 O ARG A 5 56.162 5.308 2.535 1.00 0.00 O ATOM 84 CB ARG A 5 58.191 8.342 2.512 1.00 0.00 C ATOM 85 CG ARG A 5 59.673 8.665 2.307 1.00 0.00 C ATOM 86 CD ARG A 5 59.954 10.095 2.772 1.00 0.00 C ATOM 87 NE ARG A 5 61.339 10.481 2.380 1.00 0.00 N ATOM 88 CZ ARG A 5 61.705 11.732 2.426 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.039 12.580 3.160 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.738 12.135 1.740 1.00 0.00 N ATOM 0 H ARG A 5 58.959 6.120 0.463 1.00 0.00 H new ATOM 0 HA ARG A 5 58.618 6.237 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 5 57.575 9.007 1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.912 8.509 3.552 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.290 7.962 2.866 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.938 8.555 1.255 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.234 10.782 2.327 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.837 10.167 3.853 1.00 0.00 H new ATOM 0 HE ARG A 5 62.001 9.767 2.076 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.232 12.265 3.698 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.325 13.558 3.196 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.260 11.472 1.167 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.024 13.113 1.776 1.00 0.00 H new ATOM 104 N LYS A 6 55.662 7.492 2.782 1.00 0.00 N ATOM 105 CA LYS A 6 54.268 7.244 3.158 1.00 0.00 C ATOM 106 C LYS A 6 53.380 8.394 2.690 1.00 0.00 C ATOM 107 O LYS A 6 52.756 9.076 3.503 1.00 0.00 O ATOM 108 CB LYS A 6 54.152 7.099 4.678 1.00 0.00 C ATOM 109 CG LYS A 6 54.985 5.904 5.150 1.00 0.00 C ATOM 110 CD LYS A 6 54.644 5.583 6.607 1.00 0.00 C ATOM 111 CE LYS A 6 55.580 4.488 7.121 1.00 0.00 C ATOM 112 NZ LYS A 6 55.331 3.227 6.367 1.00 0.00 N ATOM 0 H LYS A 6 55.923 8.478 2.758 1.00 0.00 H new ATOM 0 HA LYS A 6 53.940 6.321 2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.497 8.010 5.167 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.108 6.961 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.785 5.037 4.520 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.047 6.129 5.056 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.743 6.478 7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.607 5.256 6.685 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.618 4.797 7.001 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.417 4.326 8.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.770 2.429 6.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.307 3.066 6.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.743 3.305 5.415 1.00 0.00 H new ATOM 126 N TRP A 7 53.330 8.600 1.376 1.00 0.00 N ATOM 127 CA TRP A 7 52.519 9.670 0.799 1.00 0.00 C ATOM 128 C TRP A 7 52.242 9.389 -0.674 1.00 0.00 C ATOM 129 O TRP A 7 51.870 10.289 -1.428 1.00 0.00 O ATOM 130 CB TRP A 7 53.247 11.012 0.926 1.00 0.00 C ATOM 131 CG TRP A 7 53.425 11.358 2.370 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.537 11.096 3.099 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.491 12.021 3.270 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.347 11.556 4.391 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.104 12.134 4.551 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.179 12.534 3.105 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.438 12.736 5.633 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.505 13.140 4.192 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.134 13.241 5.454 1.00 0.00 C ATOM 0 H TRP A 7 53.840 8.042 0.692 1.00 0.00 H new ATOM 0 HA TRP A 7 51.575 9.715 1.342 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.218 10.957 0.434 1.00 0.00 H new ATOM 0 HB3 TRP A 7 52.678 11.794 0.423 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.427 10.607 2.732 1.00 0.00 H new ATOM 0 HE1 TRP A 7 55.041 11.477 5.134 1.00 0.00 H new ATOM 0 HE3 TRP A 7 50.691 12.462 2.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.922 12.811 6.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.506 13.527 4.057 1.00 0.00 H new ATOM 0 HH2 TRP A 7 50.616 13.705 6.280 1.00 0.00 H new ATOM 150 N LEU A 8 52.425 8.135 -1.077 1.00 0.00 N ATOM 151 CA LEU A 8 52.191 7.746 -2.465 1.00 0.00 C ATOM 152 C LEU A 8 50.689 7.646 -2.733 1.00 0.00 C ATOM 153 O LEU A 8 50.016 8.659 -2.928 1.00 0.00 O ATOM 154 CB LEU A 8 52.878 6.391 -2.758 1.00 0.00 C ATOM 155 CG LEU A 8 52.782 5.454 -1.516 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.644 3.990 -1.964 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.044 5.593 -0.643 1.00 0.00 C ATOM 0 H LEU A 8 52.732 7.376 -0.468 1.00 0.00 H new ATOM 0 HA LEU A 8 52.616 8.504 -3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.406 5.915 -3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.924 6.555 -3.018 1.00 0.00 H new ATOM 0 HG LEU A 8 51.905 5.744 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.578 3.346 -1.087 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.742 3.877 -2.566 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.514 3.707 -2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.963 4.933 0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.923 5.320 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.140 6.624 -0.304 1.00 0.00 H new ATOM 169 N ARG A 9 50.172 6.416 -2.741 1.00 0.00 N ATOM 170 CA ARG A 9 48.745 6.175 -2.984 1.00 0.00 C ATOM 171 C ARG A 9 48.199 5.189 -1.958 1.00 0.00 C ATOM 172 O ARG A 9 47.101 4.654 -2.117 1.00 0.00 O ATOM 173 CB ARG A 9 48.544 5.607 -4.398 1.00 0.00 C ATOM 174 CG ARG A 9 48.836 6.686 -5.467 1.00 0.00 C ATOM 175 CD ARG A 9 47.599 7.570 -5.702 1.00 0.00 C ATOM 176 NE ARG A 9 47.856 8.478 -6.855 1.00 0.00 N ATOM 177 CZ ARG A 9 46.936 9.317 -7.241 1.00 0.00 C ATOM 178 NH1 ARG A 9 46.456 9.248 -8.453 1.00 0.00 N ATOM 179 NH2 ARG A 9 46.493 10.226 -6.415 1.00 0.00 N ATOM 0 H ARG A 9 50.719 5.570 -2.582 1.00 0.00 H new ATOM 0 HA ARG A 9 48.209 7.120 -2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.202 4.751 -4.549 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.521 5.246 -4.508 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.675 7.304 -5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.130 6.208 -6.402 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.726 6.949 -5.901 1.00 0.00 H new ATOM 0 HD3 ARG A 9 47.378 8.152 -4.807 1.00 0.00 H new ATOM 0 HE ARG A 9 48.751 8.443 -7.342 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.801 8.537 -9.098 1.00 0.00 H new ATOM 0 HH12 ARG A 9 45.736 9.905 -8.755 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.867 10.280 -5.467 1.00 0.00 H new ATOM 0 HH22 ARG A 9 45.773 10.882 -6.717 1.00 0.00 H new ATOM 193 N ARG A 10 48.971 4.955 -0.900 1.00 0.00 N ATOM 194 CA ARG A 10 48.552 4.034 0.149 1.00 0.00 C ATOM 195 C ARG A 10 47.233 4.494 0.757 1.00 0.00 C ATOM 196 O ARG A 10 46.295 3.711 0.908 1.00 0.00 O ATOM 197 CB ARG A 10 49.629 3.966 1.236 1.00 0.00 C ATOM 198 CG ARG A 10 49.807 5.353 1.882 1.00 0.00 C ATOM 199 CD ARG A 10 51.170 5.433 2.578 1.00 0.00 C ATOM 200 NE ARG A 10 51.270 4.350 3.607 1.00 0.00 N ATOM 201 CZ ARG A 10 51.845 3.210 3.319 1.00 0.00 C ATOM 202 NH1 ARG A 10 53.104 3.184 2.974 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.161 2.100 3.377 1.00 0.00 N ATOM 0 H ARG A 10 49.882 5.387 -0.748 1.00 0.00 H new ATOM 0 HA ARG A 10 48.413 3.043 -0.284 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.348 3.235 1.994 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.573 3.632 0.805 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.731 6.130 1.122 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.010 5.533 2.603 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.971 5.329 1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.293 6.409 3.048 1.00 0.00 H new ATOM 0 HE ARG A 10 50.887 4.502 4.540 1.00 0.00 H new ATOM 0 HH11 ARG A 10 53.639 4.052 2.929 1.00 0.00 H new ATOM 0 HH12 ARG A 10 53.553 2.296 2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.178 2.120 3.647 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.610 1.212 3.152 1.00 0.00 H new ATOM 217 N ILE A 11 47.172 5.780 1.084 1.00 0.00 N ATOM 218 CA ILE A 11 45.975 6.392 1.659 1.00 0.00 C ATOM 219 C ILE A 11 45.666 7.641 0.848 1.00 0.00 C ATOM 220 O ILE A 11 44.536 8.131 0.841 1.00 0.00 O ATOM 221 CB ILE A 11 46.211 6.753 3.164 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.875 5.534 4.067 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.382 7.981 3.597 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.362 5.425 4.340 1.00 0.00 C ATOM 0 H ILE A 11 47.949 6.429 0.959 1.00 0.00 H new ATOM 0 HA ILE A 11 45.135 5.698 1.621 1.00 0.00 H new ATOM 0 HB ILE A 11 47.264 7.009 3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.225 4.619 3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.410 5.624 5.013 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.575 8.198 4.648 1.00 0.00 H new ATOM 0 HG22 ILE A 11 45.664 8.842 2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 11 44.321 7.771 3.458 1.00 0.00 H new ATOM 0 HD11 ILE A 11 44.168 4.560 4.975 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.017 6.329 4.842 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.829 5.309 3.396 1.00 0.00 H new ATOM 236 N GLY A 12 46.682 8.136 0.152 1.00 0.00 N ATOM 237 CA GLY A 12 46.510 9.309 -0.676 1.00 0.00 C ATOM 238 C GLY A 12 45.436 9.082 -1.713 1.00 0.00 C ATOM 239 O GLY A 12 44.694 9.998 -2.067 1.00 0.00 O ATOM 0 H GLY A 12 47.623 7.743 0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.245 10.163 -0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.451 9.553 -1.168 1.00 0.00 H new ATOM 243 N LYS A 13 45.335 7.845 -2.190 1.00 0.00 N ATOM 244 CA LYS A 13 44.320 7.510 -3.179 1.00 0.00 C ATOM 245 C LYS A 13 42.950 7.953 -2.677 1.00 0.00 C ATOM 246 O LYS A 13 41.982 8.011 -3.435 1.00 0.00 O ATOM 247 CB LYS A 13 44.314 6.001 -3.432 1.00 0.00 C ATOM 248 CG LYS A 13 43.301 5.664 -4.531 1.00 0.00 C ATOM 249 CD LYS A 13 43.515 4.222 -5.008 1.00 0.00 C ATOM 250 CE LYS A 13 43.414 3.255 -3.821 1.00 0.00 C ATOM 251 NZ LYS A 13 43.161 1.876 -4.329 1.00 0.00 N ATOM 0 H LYS A 13 45.935 7.069 -1.912 1.00 0.00 H new ATOM 0 HA LYS A 13 44.547 8.025 -4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.309 5.668 -3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.060 5.470 -2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.286 5.785 -4.153 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.414 6.354 -5.367 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.770 3.965 -5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.492 4.128 -5.482 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.336 3.277 -3.240 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.609 3.563 -3.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.092 1.218 -3.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.271 1.862 -4.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.944 1.585 -4.949 1.00 0.00 H new ATOM 265 N GLY A 14 42.882 8.264 -1.379 1.00 0.00 N ATOM 266 CA GLY A 14 41.642 8.701 -0.748 1.00 0.00 C ATOM 267 C GLY A 14 41.634 10.191 -0.456 1.00 0.00 C ATOM 268 O GLY A 14 40.653 10.877 -0.742 1.00 0.00 O ATOM 0 H GLY A 14 43.679 8.219 -0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.801 8.456 -1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.497 8.151 0.182 1.00 0.00 H new ATOM 272 N VAL A 15 42.727 10.702 0.128 1.00 0.00 N ATOM 273 CA VAL A 15 42.814 12.132 0.464 1.00 0.00 C ATOM 274 C VAL A 15 43.606 12.893 -0.600 1.00 0.00 C ATOM 275 O VAL A 15 43.267 14.029 -0.934 1.00 0.00 O ATOM 276 CB VAL A 15 43.478 12.332 1.847 1.00 0.00 C ATOM 277 CG1 VAL A 15 44.824 11.609 1.892 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.696 13.826 2.125 1.00 0.00 C ATOM 0 H VAL A 15 43.553 10.156 0.375 1.00 0.00 H new ATOM 0 HA VAL A 15 41.798 12.526 0.499 1.00 0.00 H new ATOM 0 HB VAL A 15 42.817 11.919 2.609 1.00 0.00 H new ATOM 0 HG11 VAL A 15 45.283 11.756 2.869 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.671 10.544 1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 15 45.479 12.011 1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.164 13.950 3.102 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.343 14.248 1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 15 42.736 14.342 2.115 1.00 0.00 H new ATOM 288 N LYS A 16 44.653 12.272 -1.130 1.00 0.00 N ATOM 289 CA LYS A 16 45.465 12.924 -2.154 1.00 0.00 C ATOM 290 C LYS A 16 44.694 13.015 -3.467 1.00 0.00 C ATOM 291 O LYS A 16 44.879 13.955 -4.240 1.00 0.00 O ATOM 292 CB LYS A 16 46.768 12.150 -2.376 1.00 0.00 C ATOM 293 CG LYS A 16 47.719 12.988 -3.235 1.00 0.00 C ATOM 294 CD LYS A 16 49.000 12.196 -3.502 1.00 0.00 C ATOM 295 CE LYS A 16 50.029 13.104 -4.179 1.00 0.00 C ATOM 296 NZ LYS A 16 50.350 14.247 -3.278 1.00 0.00 N ATOM 0 H LYS A 16 44.958 11.333 -0.874 1.00 0.00 H new ATOM 0 HA LYS A 16 45.703 13.931 -1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 16 47.234 11.919 -1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.560 11.199 -2.867 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.238 13.251 -4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.956 13.923 -2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.402 11.807 -2.566 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.784 11.337 -4.137 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.934 12.540 -4.406 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.637 13.473 -5.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.376 14.415 -3.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.858 15.101 -3.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.040 14.024 -2.311 1.00 0.00 H new ATOM 310 N ILE A 17 43.830 12.034 -3.715 1.00 0.00 N ATOM 311 CA ILE A 17 43.040 12.019 -4.941 1.00 0.00 C ATOM 312 C ILE A 17 42.178 13.276 -5.043 1.00 0.00 C ATOM 313 O ILE A 17 41.836 13.714 -6.141 1.00 0.00 O ATOM 314 CB ILE A 17 42.128 10.775 -4.997 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.477 10.686 -6.385 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.038 10.874 -3.919 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.620 9.419 -6.481 1.00 0.00 C ATOM 0 H ILE A 17 43.661 11.246 -3.089 1.00 0.00 H new ATOM 0 HA ILE A 17 43.737 11.988 -5.779 1.00 0.00 H new ATOM 0 HB ILE A 17 42.725 9.881 -4.815 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.860 11.567 -6.564 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.247 10.674 -7.157 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.399 9.992 -3.966 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.504 10.933 -2.935 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.437 11.767 -4.090 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.162 9.364 -7.469 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.248 8.542 -6.322 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.840 9.449 -5.720 1.00 0.00 H new ATOM 329 N ILE A 18 41.827 13.851 -3.894 1.00 0.00 N ATOM 330 CA ILE A 18 41.001 15.057 -3.878 1.00 0.00 C ATOM 331 C ILE A 18 41.068 15.749 -2.517 1.00 0.00 C ATOM 332 O ILE A 18 41.138 16.975 -2.439 1.00 0.00 O ATOM 333 CB ILE A 18 39.526 14.717 -4.201 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.751 16.016 -4.462 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.885 13.957 -3.028 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.310 15.689 -4.871 1.00 0.00 C ATOM 0 H ILE A 18 42.098 13.507 -2.973 1.00 0.00 H new ATOM 0 HA ILE A 18 41.392 15.730 -4.641 1.00 0.00 H new ATOM 0 HB ILE A 18 39.491 14.084 -5.088 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.752 16.637 -3.566 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.240 16.590 -5.249 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.848 13.724 -3.269 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.433 13.031 -2.851 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.919 14.576 -2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.765 16.615 -5.055 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.317 15.086 -5.779 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.822 15.133 -4.070 1.00 0.00 H new ATOM 348 N GLY A 19 41.041 14.958 -1.448 1.00 0.00 N ATOM 349 CA GLY A 19 41.095 15.509 -0.106 1.00 0.00 C ATOM 350 C GLY A 19 40.117 16.653 0.079 1.00 0.00 C ATOM 351 O GLY A 19 40.514 17.793 0.318 1.00 0.00 O ATOM 0 H GLY A 19 40.982 13.940 -1.488 1.00 0.00 H new ATOM 0 HA2 GLY A 19 40.875 14.724 0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 19 42.106 15.859 0.101 1.00 0.00 H new ATOM 355 N GLY A 20 38.830 16.340 -0.029 1.00 0.00 N ATOM 356 CA GLY A 20 37.795 17.343 0.131 1.00 0.00 C ATOM 357 C GLY A 20 36.422 16.713 0.229 1.00 0.00 C ATOM 358 O GLY A 20 35.808 16.703 1.296 1.00 0.00 O ATOM 0 H GLY A 20 38.484 15.401 -0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 20 37.992 17.930 1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.821 18.032 -0.713 1.00 0.00 H new ATOM 362 N ALA A 21 35.940 16.176 -0.888 1.00 0.00 N ATOM 363 CA ALA A 21 34.633 15.533 -0.906 1.00 0.00 C ATOM 364 C ALA A 21 34.576 14.454 0.167 1.00 0.00 C ATOM 365 O ALA A 21 33.574 14.312 0.869 1.00 0.00 O ATOM 366 CB ALA A 21 34.375 14.922 -2.275 1.00 0.00 C ATOM 0 H ALA A 21 36.430 16.173 -1.783 1.00 0.00 H new ATOM 0 HA ALA A 21 33.864 16.278 -0.702 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.396 14.443 -2.281 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.401 15.704 -3.033 1.00 0.00 H new ATOM 0 HB3 ALA A 21 35.143 14.180 -2.493 1.00 0.00 H new ATOM 372 N ALA A 22 35.666 13.700 0.294 1.00 0.00 N ATOM 373 CA ALA A 22 35.749 12.635 1.290 1.00 0.00 C ATOM 374 C ALA A 22 36.138 13.214 2.646 1.00 0.00 C ATOM 375 O ALA A 22 35.705 12.725 3.689 1.00 0.00 O ATOM 376 CB ALA A 22 36.779 11.603 0.855 1.00 0.00 C ATOM 0 H ALA A 22 36.503 13.807 -0.280 1.00 0.00 H new ATOM 0 HA ALA A 22 34.774 12.155 1.378 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.838 10.810 1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 22 36.485 11.177 -0.104 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.754 12.081 0.756 1.00 0.00 H new ATOM 382 N LEU A 23 36.956 14.264 2.621 1.00 0.00 N ATOM 383 CA LEU A 23 37.401 14.912 3.853 1.00 0.00 C ATOM 384 C LEU A 23 36.289 15.796 4.420 1.00 0.00 C ATOM 385 O LEU A 23 36.554 16.843 5.011 1.00 0.00 O ATOM 386 CB LEU A 23 38.657 15.759 3.571 1.00 0.00 C ATOM 387 CG LEU A 23 39.428 16.052 4.887 1.00 0.00 C ATOM 388 CD1 LEU A 23 40.393 14.901 5.212 1.00 0.00 C ATOM 389 CD2 LEU A 23 40.240 17.346 4.740 1.00 0.00 C ATOM 0 H LEU A 23 37.323 14.683 1.766 1.00 0.00 H new ATOM 0 HA LEU A 23 37.644 14.145 4.588 1.00 0.00 H new ATOM 0 HB2 LEU A 23 39.307 15.233 2.872 1.00 0.00 H new ATOM 0 HB3 LEU A 23 38.370 16.697 3.095 1.00 0.00 H new ATOM 0 HG LEU A 23 38.701 16.156 5.692 1.00 0.00 H new ATOM 0 HD11 LEU A 23 40.925 15.123 6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 23 39.829 13.976 5.330 1.00 0.00 H new ATOM 0 HD13 LEU A 23 41.110 14.787 4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 23 40.778 17.545 5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 23 40.953 17.237 3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 23 39.566 18.176 4.526 1.00 0.00 H new ATOM 401 N ASP A 24 35.045 15.368 4.232 1.00 0.00 N ATOM 402 CA ASP A 24 33.902 16.127 4.726 1.00 0.00 C ATOM 403 C ASP A 24 32.617 15.322 4.566 1.00 0.00 C ATOM 404 O ASP A 24 31.645 15.533 5.293 1.00 0.00 O ATOM 405 CB ASP A 24 33.778 17.446 3.959 1.00 0.00 C ATOM 406 CG ASP A 24 32.628 18.270 4.540 1.00 0.00 C ATOM 407 OD1 ASP A 24 32.419 18.194 5.739 1.00 0.00 O ATOM 408 OD2 ASP A 24 31.977 18.962 3.775 1.00 0.00 O ATOM 0 H ASP A 24 34.803 14.505 3.744 1.00 0.00 H new ATOM 0 HA ASP A 24 34.059 16.336 5.784 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.711 18.006 4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.600 17.249 2.902 1.00 0.00 H new ATOM 413 N HIS A 25 32.619 14.399 3.609 1.00 0.00 N ATOM 414 CA HIS A 25 31.446 13.567 3.362 1.00 0.00 C ATOM 415 C HIS A 25 30.209 14.436 3.166 1.00 0.00 C ATOM 416 O HIS A 25 29.430 14.645 4.096 1.00 0.00 O ATOM 417 CB HIS A 25 31.223 12.615 4.539 1.00 0.00 C ATOM 418 CG HIS A 25 30.144 11.629 4.189 1.00 0.00 C ATOM 419 ND1 HIS A 25 30.244 10.781 3.097 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.935 11.343 4.777 1.00 0.00 C ATOM 421 CE1 HIS A 25 29.126 10.032 3.062 1.00 0.00 C ATOM 422 NE2 HIS A 25 28.295 10.334 4.063 1.00 0.00 N ATOM 0 H HIS A 25 33.412 14.209 2.997 1.00 0.00 H new ATOM 0 HA HIS A 25 31.618 12.987 2.455 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.148 12.089 4.775 1.00 0.00 H new ATOM 0 HB3 HIS A 25 30.941 13.179 5.428 1.00 0.00 H new ATOM 0 HD2 HIS A 25 28.542 11.827 5.659 1.00 0.00 H new ATOM 0 HE1 HIS A 25 28.925 9.278 2.315 1.00 0.00 H new ATOM 0 HE2 HIS A 25 27.386 9.915 4.262 1.00 0.00 H new ATOM 430 N LEU A 26 30.036 14.943 1.950 1.00 0.00 N ATOM 431 CA LEU A 26 28.890 15.791 1.644 1.00 0.00 C ATOM 432 C LEU A 26 28.796 16.027 0.137 1.00 0.00 C ATOM 433 O LEU A 26 27.887 15.524 -0.524 1.00 0.00 O ATOM 434 CB LEU A 26 29.028 17.130 2.389 1.00 0.00 C ATOM 435 CG LEU A 26 27.966 18.142 1.921 1.00 0.00 C ATOM 436 CD1 LEU A 26 26.568 17.505 1.955 1.00 0.00 C ATOM 437 CD2 LEU A 26 27.996 19.361 2.850 1.00 0.00 C ATOM 0 H LEU A 26 30.669 14.783 1.166 1.00 0.00 H new ATOM 0 HA LEU A 26 27.977 15.294 1.971 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.928 16.964 3.462 1.00 0.00 H new ATOM 0 HB3 LEU A 26 30.024 17.541 2.222 1.00 0.00 H new ATOM 0 HG LEU A 26 28.186 18.446 0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 26 25.828 18.233 1.621 1.00 0.00 H new ATOM 0 HD12 LEU A 26 26.547 16.638 1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 26 26.336 17.192 2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.247 20.084 2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.779 19.046 3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 26 28.983 19.821 2.814 1.00 0.00 H new TER 449 LEU A 26