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+ 144:sc= 0.0208 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= -0.0111 (180deg=-0.262) 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+ 149:sc= -0.0801 (180deg=-0.706) USER MOD Single : A 25 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 60.880 -1.798 3.792 1.00 0.00 N ATOM 2 CA GLY A 1 60.462 -1.492 2.436 1.00 0.00 C ATOM 3 C GLY A 1 59.856 -0.106 2.329 1.00 0.00 C ATOM 4 O GLY A 1 59.190 0.364 3.251 1.00 0.00 O ATOM 0 H1 GLY A 1 60.709 -2.805 3.989 1.00 0.00 H new ATOM 0 H2 GLY A 1 61.894 -1.592 3.897 1.00 0.00 H new ATOM 0 H3 GLY A 1 60.337 -1.217 4.462 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.319 -1.566 1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 1 59.734 -2.233 2.105 1.00 0.00 H new ATOM 10 N ARG A 2 60.089 0.551 1.197 1.00 0.00 N ATOM 11 CA ARG A 2 59.556 1.892 0.981 1.00 0.00 C ATOM 12 C ARG A 2 59.668 2.285 -0.490 1.00 0.00 C ATOM 13 O ARG A 2 60.736 2.178 -1.093 1.00 0.00 O ATOM 14 CB ARG A 2 60.315 2.903 1.849 1.00 0.00 C ATOM 15 CG ARG A 2 61.812 2.868 1.506 1.00 0.00 C ATOM 16 CD ARG A 2 62.610 3.600 2.589 1.00 0.00 C ATOM 17 NE ARG A 2 62.237 5.044 2.593 1.00 0.00 N ATOM 18 CZ ARG A 2 62.714 5.847 1.681 1.00 0.00 C ATOM 19 NH1 ARG A 2 63.426 5.368 0.698 1.00 0.00 N ATOM 20 NH2 ARG A 2 62.480 7.129 1.753 1.00 0.00 N ATOM 0 H ARG A 2 60.638 0.181 0.421 1.00 0.00 H new ATOM 0 HA ARG A 2 58.503 1.895 1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.919 3.905 1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.169 2.671 2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 2 62.152 1.835 1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 2 61.983 3.336 0.537 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.408 3.159 3.565 1.00 0.00 H new ATOM 0 HD3 ARG A 2 63.679 3.490 2.405 1.00 0.00 H new ATOM 0 HE ARG A 2 61.608 5.405 3.310 1.00 0.00 H new ATOM 0 HH11 ARG A 2 63.610 4.366 0.642 1.00 0.00 H new ATOM 0 HH12 ARG A 2 63.799 5.995 -0.015 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.924 7.504 2.522 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.853 7.756 1.040 1.00 0.00 H new ATOM 34 N ARG A 3 58.553 2.737 -1.064 1.00 0.00 N ATOM 35 CA ARG A 3 58.523 3.148 -2.470 1.00 0.00 C ATOM 36 C ARG A 3 58.791 4.648 -2.583 1.00 0.00 C ATOM 37 O ARG A 3 59.640 5.079 -3.364 1.00 0.00 O ATOM 38 CB ARG A 3 57.151 2.818 -3.080 1.00 0.00 C ATOM 39 CG ARG A 3 57.053 1.315 -3.378 1.00 0.00 C ATOM 40 CD ARG A 3 57.274 0.505 -2.095 1.00 0.00 C ATOM 41 NE ARG A 3 56.752 -0.878 -2.290 1.00 0.00 N ATOM 42 CZ ARG A 3 56.923 -1.778 -1.362 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.151 -1.784 -0.309 1.00 0.00 N ATOM 44 NH2 ARG A 3 57.865 -2.673 -1.486 1.00 0.00 N ATOM 0 H ARG A 3 57.660 2.828 -0.579 1.00 0.00 H new ATOM 0 HA ARG A 3 59.298 2.607 -3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.358 3.113 -2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.006 3.389 -3.997 1.00 0.00 H new ATOM 0 HG2 ARG A 3 56.075 1.083 -3.799 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.796 1.036 -4.125 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.335 0.474 -1.849 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.766 0.983 -1.257 1.00 0.00 H new ATOM 0 HE ARG A 3 56.261 -1.120 -3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 3 55.415 -1.085 -0.213 1.00 0.00 H new ATOM 0 HH12 ARG A 3 56.284 -2.488 0.417 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.468 -2.669 -2.309 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.999 -3.377 -0.760 1.00 0.00 H new ATOM 58 N LYS A 4 58.058 5.438 -1.797 1.00 0.00 N ATOM 59 CA LYS A 4 58.212 6.895 -1.808 1.00 0.00 C ATOM 60 C LYS A 4 57.996 7.460 -0.405 1.00 0.00 C ATOM 61 O LYS A 4 58.272 8.631 -0.147 1.00 0.00 O ATOM 62 CB LYS A 4 57.201 7.519 -2.775 1.00 0.00 C ATOM 63 CG LYS A 4 57.207 6.740 -4.092 1.00 0.00 C ATOM 64 CD LYS A 4 56.347 7.472 -5.124 1.00 0.00 C ATOM 65 CE LYS A 4 56.305 6.661 -6.420 1.00 0.00 C ATOM 66 NZ LYS A 4 57.648 6.683 -7.065 1.00 0.00 N ATOM 0 H LYS A 4 57.352 5.095 -1.145 1.00 0.00 H new ATOM 0 HA LYS A 4 59.223 7.137 -2.136 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.204 7.503 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.453 8.564 -2.957 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.227 6.637 -4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.823 5.733 -3.932 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.338 7.613 -4.738 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.756 8.464 -5.316 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.008 5.634 -6.209 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.558 7.076 -7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.565 6.359 -8.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.025 7.652 -7.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.293 6.053 -6.546 1.00 0.00 H new ATOM 80 N ARG A 5 57.506 6.614 0.494 1.00 0.00 N ATOM 81 CA ARG A 5 57.257 7.027 1.872 1.00 0.00 C ATOM 82 C ARG A 5 56.266 8.187 1.923 1.00 0.00 C ATOM 83 O ARG A 5 56.553 9.285 1.452 1.00 0.00 O ATOM 84 CB ARG A 5 58.572 7.446 2.540 1.00 0.00 C ATOM 85 CG ARG A 5 58.371 7.553 4.056 1.00 0.00 C ATOM 86 CD ARG A 5 59.586 8.236 4.688 1.00 0.00 C ATOM 87 NE ARG A 5 59.367 8.379 6.155 1.00 0.00 N ATOM 88 CZ ARG A 5 60.302 8.889 6.909 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.288 8.680 8.197 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.250 9.609 6.376 1.00 0.00 N ATOM 0 H ARG A 5 57.274 5.641 0.295 1.00 0.00 H new ATOM 0 HA ARG A 5 56.829 6.180 2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.352 6.718 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.906 8.403 2.139 1.00 0.00 H new ATOM 0 HG2 ARG A 5 57.467 8.122 4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 5 58.234 6.561 4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.485 7.650 4.499 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.743 9.215 4.236 1.00 0.00 H new ATOM 0 HE ARG A 5 58.485 8.078 6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 5 59.546 8.118 8.614 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.019 9.079 8.786 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.261 9.774 5.369 1.00 0.00 H new ATOM 0 HH22 ARG A 5 61.981 10.007 6.966 1.00 0.00 H new ATOM 104 N LYS A 6 55.102 7.931 2.510 1.00 0.00 N ATOM 105 CA LYS A 6 54.068 8.956 2.637 1.00 0.00 C ATOM 106 C LYS A 6 53.860 9.703 1.319 1.00 0.00 C ATOM 107 O LYS A 6 53.714 10.925 1.306 1.00 0.00 O ATOM 108 CB LYS A 6 54.454 9.949 3.736 1.00 0.00 C ATOM 109 CG LYS A 6 54.457 9.237 5.092 1.00 0.00 C ATOM 110 CD LYS A 6 54.665 10.258 6.220 1.00 0.00 C ATOM 111 CE LYS A 6 56.094 10.821 6.185 1.00 0.00 C ATOM 112 NZ LYS A 6 56.410 11.447 7.499 1.00 0.00 N ATOM 0 H LYS A 6 54.849 7.025 2.905 1.00 0.00 H new ATOM 0 HA LYS A 6 53.133 8.461 2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.439 10.369 3.532 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.750 10.781 3.752 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.514 8.709 5.237 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.249 8.488 5.117 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.946 11.071 6.119 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.478 9.785 7.184 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.806 10.024 5.969 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.187 11.557 5.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.377 11.829 7.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.737 12.218 7.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.337 10.732 8.251 1.00 0.00 H new ATOM 126 N TRP A 7 53.830 8.954 0.223 1.00 0.00 N ATOM 127 CA TRP A 7 53.623 9.533 -1.102 1.00 0.00 C ATOM 128 C TRP A 7 53.351 8.406 -2.094 1.00 0.00 C ATOM 129 O TRP A 7 53.340 8.611 -3.307 1.00 0.00 O ATOM 130 CB TRP A 7 54.864 10.341 -1.548 1.00 0.00 C ATOM 131 CG TRP A 7 54.844 11.716 -0.945 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.834 12.613 -1.075 1.00 0.00 C ATOM 133 CD2 TRP A 7 55.864 12.367 -0.133 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.164 13.768 -0.387 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.402 13.670 0.212 1.00 0.00 C ATOM 136 CE3 TRP A 7 57.137 11.959 0.343 1.00 0.00 C ATOM 137 CZ2 TRP A 7 56.176 14.541 1.000 1.00 0.00 C ATOM 138 CZ3 TRP A 7 57.920 12.833 1.135 1.00 0.00 C ATOM 139 CH2 TRP A 7 57.438 14.121 1.463 1.00 0.00 C ATOM 0 H TRP A 7 53.947 7.941 0.225 1.00 0.00 H new ATOM 0 HA TRP A 7 52.772 10.213 -1.067 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.772 9.819 -1.247 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.885 10.415 -2.635 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.920 12.452 -1.627 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.564 14.591 -0.330 1.00 0.00 H new ATOM 0 HE3 TRP A 7 57.511 10.975 0.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 55.805 15.525 1.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 58.889 12.515 1.490 1.00 0.00 H new ATOM 0 HH2 TRP A 7 58.038 14.783 2.069 1.00 0.00 H new ATOM 150 N LEU A 8 53.129 7.215 -1.552 1.00 0.00 N ATOM 151 CA LEU A 8 52.852 6.035 -2.363 1.00 0.00 C ATOM 152 C LEU A 8 51.374 6.013 -2.758 1.00 0.00 C ATOM 153 O LEU A 8 50.961 5.219 -3.602 1.00 0.00 O ATOM 154 CB LEU A 8 53.208 4.771 -1.556 1.00 0.00 C ATOM 155 CG LEU A 8 52.830 4.975 -0.058 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.386 3.643 0.558 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.036 5.529 0.737 1.00 0.00 C ATOM 0 H LEU A 8 53.136 7.040 -0.547 1.00 0.00 H new ATOM 0 HA LEU A 8 53.454 6.063 -3.271 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.677 3.909 -1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.274 4.560 -1.646 1.00 0.00 H new ATOM 0 HG LEU A 8 52.011 5.692 -0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.124 3.796 1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.518 3.264 0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.200 2.921 0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.752 5.665 1.781 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.867 4.826 0.675 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.340 6.487 0.316 1.00 0.00 H new ATOM 169 N ARG A 9 50.596 6.898 -2.138 1.00 0.00 N ATOM 170 CA ARG A 9 49.166 7.006 -2.414 1.00 0.00 C ATOM 171 C ARG A 9 48.403 5.754 -1.988 1.00 0.00 C ATOM 172 O ARG A 9 47.402 5.400 -2.611 1.00 0.00 O ATOM 173 CB ARG A 9 48.918 7.272 -3.905 1.00 0.00 C ATOM 174 CG ARG A 9 49.832 8.405 -4.394 1.00 0.00 C ATOM 175 CD ARG A 9 49.573 9.683 -3.581 1.00 0.00 C ATOM 176 NE ARG A 9 50.039 10.865 -4.361 1.00 0.00 N ATOM 177 CZ ARG A 9 49.321 11.317 -5.354 1.00 0.00 C ATOM 178 NH1 ARG A 9 48.226 11.987 -5.116 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.696 11.096 -6.585 1.00 0.00 N ATOM 0 H ARG A 9 50.936 7.555 -1.436 1.00 0.00 H new ATOM 0 HA ARG A 9 48.795 7.846 -1.827 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.107 6.366 -4.481 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.874 7.540 -4.067 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.876 8.108 -4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.653 8.596 -5.452 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.510 9.776 -3.357 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.097 9.633 -2.626 1.00 0.00 H new ATOM 0 HE ARG A 9 50.919 11.321 -4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.931 12.157 -4.155 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.665 12.340 -5.892 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.550 10.570 -6.771 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.135 11.449 -7.360 1.00 0.00 H new ATOM 193 N ARG A 10 48.852 5.094 -0.915 1.00 0.00 N ATOM 194 CA ARG A 10 48.152 3.897 -0.427 1.00 0.00 C ATOM 195 C ARG A 10 46.642 4.161 -0.394 1.00 0.00 C ATOM 196 O ARG A 10 45.941 3.953 -1.385 1.00 0.00 O ATOM 197 CB ARG A 10 48.649 3.512 0.990 1.00 0.00 C ATOM 198 CG ARG A 10 49.148 4.763 1.726 1.00 0.00 C ATOM 199 CD ARG A 10 49.319 4.455 3.216 1.00 0.00 C ATOM 200 NE ARG A 10 49.936 5.627 3.897 1.00 0.00 N ATOM 201 CZ ARG A 10 50.367 5.517 5.124 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.954 4.417 5.513 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.212 6.505 5.961 1.00 0.00 N ATOM 0 H ARG A 10 49.677 5.359 -0.377 1.00 0.00 H new ATOM 0 HA ARG A 10 48.363 3.069 -1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 10 47.841 3.046 1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.452 2.778 0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.097 5.091 1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.440 5.581 1.593 1.00 0.00 H new ATOM 0 HD2 ARG A 10 48.352 4.228 3.665 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.946 3.573 3.346 1.00 0.00 H new ATOM 0 HE ARG A 10 50.022 6.516 3.404 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.075 3.645 4.858 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.291 4.330 6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.754 7.364 5.657 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.549 6.419 6.920 1.00 0.00 H new ATOM 217 N ILE A 11 46.159 4.638 0.750 1.00 0.00 N ATOM 218 CA ILE A 11 44.743 4.953 0.911 1.00 0.00 C ATOM 219 C ILE A 11 44.475 6.381 0.443 1.00 0.00 C ATOM 220 O ILE A 11 43.329 6.762 0.199 1.00 0.00 O ATOM 221 CB ILE A 11 44.317 4.822 2.386 1.00 0.00 C ATOM 222 CG1 ILE A 11 42.811 5.116 2.516 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.123 5.811 3.239 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.301 4.695 3.900 1.00 0.00 C ATOM 0 H ILE A 11 46.727 4.815 1.579 1.00 0.00 H new ATOM 0 HA ILE A 11 44.168 4.248 0.311 1.00 0.00 H new ATOM 0 HB ILE A 11 44.511 3.808 2.735 1.00 0.00 H new ATOM 0 HG12 ILE A 11 42.627 6.179 2.362 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.262 4.582 1.741 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.823 5.720 4.283 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.186 5.589 3.146 1.00 0.00 H new ATOM 0 HG23 ILE A 11 44.933 6.828 2.894 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.235 4.909 3.976 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.467 3.627 4.039 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.838 5.249 4.670 1.00 0.00 H new ATOM 236 N GLY A 12 45.542 7.167 0.310 1.00 0.00 N ATOM 237 CA GLY A 12 45.408 8.542 -0.135 1.00 0.00 C ATOM 238 C GLY A 12 44.683 8.633 -1.459 1.00 0.00 C ATOM 239 O GLY A 12 43.890 9.545 -1.682 1.00 0.00 O ATOM 0 H GLY A 12 46.499 6.873 0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 12 44.867 9.117 0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.396 8.992 -0.230 1.00 0.00 H new ATOM 243 N LYS A 13 44.948 7.675 -2.339 1.00 0.00 N ATOM 244 CA LYS A 13 44.296 7.655 -3.644 1.00 0.00 C ATOM 245 C LYS A 13 42.785 7.800 -3.477 1.00 0.00 C ATOM 246 O LYS A 13 42.066 8.082 -4.436 1.00 0.00 O ATOM 247 CB LYS A 13 44.612 6.338 -4.357 1.00 0.00 C ATOM 248 CG LYS A 13 43.977 6.337 -5.752 1.00 0.00 C ATOM 249 CD LYS A 13 44.546 5.179 -6.580 1.00 0.00 C ATOM 250 CE LYS A 13 44.341 3.849 -5.842 1.00 0.00 C ATOM 251 NZ LYS A 13 44.460 2.722 -6.810 1.00 0.00 N ATOM 0 H LYS A 13 45.602 6.909 -2.176 1.00 0.00 H new ATOM 0 HA LYS A 13 44.668 8.488 -4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.691 6.208 -4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.233 5.498 -3.774 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.895 6.239 -5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.174 7.285 -6.252 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.056 5.143 -7.553 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.608 5.341 -6.764 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.082 3.742 -5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.361 3.832 -5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.321 1.820 -6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.737 2.823 -7.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.405 2.736 -7.244 1.00 0.00 H new ATOM 265 N GLY A 14 42.314 7.602 -2.243 1.00 0.00 N ATOM 266 CA GLY A 14 40.894 7.704 -1.929 1.00 0.00 C ATOM 267 C GLY A 14 40.548 9.002 -1.220 1.00 0.00 C ATOM 268 O GLY A 14 39.539 9.633 -1.535 1.00 0.00 O ATOM 0 H GLY A 14 42.903 7.369 -1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.315 7.631 -2.850 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.602 6.862 -1.302 1.00 0.00 H new ATOM 272 N VAL A 15 41.380 9.402 -0.250 1.00 0.00 N ATOM 273 CA VAL A 15 41.137 10.639 0.511 1.00 0.00 C ATOM 274 C VAL A 15 42.083 11.752 0.065 1.00 0.00 C ATOM 275 O VAL A 15 41.682 12.910 -0.042 1.00 0.00 O ATOM 276 CB VAL A 15 41.323 10.405 2.026 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.204 9.498 2.541 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.674 9.737 2.292 1.00 0.00 C ATOM 0 H VAL A 15 42.220 8.894 0.026 1.00 0.00 H new ATOM 0 HA VAL A 15 40.107 10.938 0.315 1.00 0.00 H new ATOM 0 HB VAL A 15 41.289 11.365 2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.334 9.332 3.610 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.239 9.973 2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.241 8.542 2.018 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.796 9.576 3.363 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.714 8.779 1.774 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.476 10.380 1.928 1.00 0.00 H new ATOM 288 N LYS A 16 43.337 11.398 -0.192 1.00 0.00 N ATOM 289 CA LYS A 16 44.324 12.383 -0.626 1.00 0.00 C ATOM 290 C LYS A 16 43.993 12.887 -2.030 1.00 0.00 C ATOM 291 O LYS A 16 44.271 14.038 -2.366 1.00 0.00 O ATOM 292 CB LYS A 16 45.727 11.759 -0.616 1.00 0.00 C ATOM 293 CG LYS A 16 46.813 12.844 -0.812 1.00 0.00 C ATOM 294 CD LYS A 16 47.172 13.504 0.528 1.00 0.00 C ATOM 295 CE LYS A 16 48.346 14.465 0.319 1.00 0.00 C ATOM 296 NZ LYS A 16 48.025 15.405 -0.793 1.00 0.00 N ATOM 0 H LYS A 16 43.693 10.446 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 16 44.300 13.226 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.892 11.239 0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.804 11.014 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.704 12.398 -1.253 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.456 13.600 -1.511 1.00 0.00 H new ATOM 0 HD2 LYS A 16 46.311 14.043 0.923 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.436 12.743 1.262 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.542 15.022 1.235 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.252 13.905 0.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.493 16.318 -0.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.362 15.007 -1.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 46.996 15.547 -0.842 1.00 0.00 H new ATOM 310 N ILE A 17 43.404 12.017 -2.844 1.00 0.00 N ATOM 311 CA ILE A 17 43.046 12.388 -4.210 1.00 0.00 C ATOM 312 C ILE A 17 42.281 13.711 -4.227 1.00 0.00 C ATOM 313 O ILE A 17 42.287 14.428 -5.228 1.00 0.00 O ATOM 314 CB ILE A 17 42.183 11.290 -4.868 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.838 11.701 -6.309 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.899 11.086 -4.055 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.172 10.534 -7.047 1.00 0.00 C ATOM 0 H ILE A 17 43.166 11.059 -2.586 1.00 0.00 H new ATOM 0 HA ILE A 17 43.971 12.501 -4.776 1.00 0.00 H new ATOM 0 HB ILE A 17 42.740 10.353 -4.889 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.171 12.563 -6.299 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.743 12.004 -6.835 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.292 10.310 -4.522 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.155 10.784 -3.040 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.336 12.019 -4.025 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.932 10.837 -8.066 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.853 9.683 -7.072 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.256 10.250 -6.528 1.00 0.00 H new ATOM 329 N ILE A 18 41.631 14.034 -3.107 1.00 0.00 N ATOM 330 CA ILE A 18 40.866 15.284 -2.982 1.00 0.00 C ATOM 331 C ILE A 18 41.115 15.894 -1.601 1.00 0.00 C ATOM 332 O ILE A 18 41.816 16.898 -1.475 1.00 0.00 O ATOM 333 CB ILE A 18 39.339 15.024 -3.170 1.00 0.00 C ATOM 334 CG1 ILE A 18 39.025 14.695 -4.657 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.510 16.237 -2.704 1.00 0.00 C ATOM 336 CD1 ILE A 18 38.877 15.967 -5.519 1.00 0.00 C ATOM 0 H ILE A 18 41.617 13.449 -2.271 1.00 0.00 H new ATOM 0 HA ILE A 18 41.196 15.973 -3.759 1.00 0.00 H new ATOM 0 HB ILE A 18 39.063 14.168 -2.554 1.00 0.00 H new ATOM 0 HG12 ILE A 18 39.821 14.073 -5.065 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.105 14.112 -4.712 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.449 16.029 -2.846 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.704 16.427 -1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.789 17.114 -3.288 1.00 0.00 H new ATOM 0 HD11 ILE A 18 38.658 15.685 -6.549 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.063 16.578 -5.129 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.805 16.537 -5.488 1.00 0.00 H new ATOM 348 N GLY A 19 40.535 15.284 -0.573 1.00 0.00 N ATOM 349 CA GLY A 19 40.703 15.777 0.782 1.00 0.00 C ATOM 350 C GLY A 19 39.970 14.923 1.797 1.00 0.00 C ATOM 351 O GLY A 19 40.285 14.949 2.987 1.00 0.00 O ATOM 0 H GLY A 19 39.949 14.453 -0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 19 41.764 15.801 1.029 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.338 16.802 0.842 1.00 0.00 H new ATOM 355 N GLY A 20 38.987 14.161 1.326 1.00 0.00 N ATOM 356 CA GLY A 20 38.215 13.301 2.206 1.00 0.00 C ATOM 357 C GLY A 20 37.217 14.087 3.034 1.00 0.00 C ATOM 358 O GLY A 20 36.238 13.531 3.535 1.00 0.00 O ATOM 0 H GLY A 20 38.710 14.124 0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 20 37.686 12.555 1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 20 38.890 12.760 2.869 1.00 0.00 H new ATOM 362 N ALA A 21 37.464 15.386 3.178 1.00 0.00 N ATOM 363 CA ALA A 21 36.572 16.242 3.951 1.00 0.00 C ATOM 364 C ALA A 21 35.209 16.341 3.275 1.00 0.00 C ATOM 365 O ALA A 21 34.312 17.034 3.757 1.00 0.00 O ATOM 366 CB ALA A 21 37.182 17.627 4.094 1.00 0.00 C ATOM 0 H ALA A 21 38.268 15.865 2.773 1.00 0.00 H new ATOM 0 HA ALA A 21 36.438 15.804 4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 21 36.511 18.262 4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.141 17.551 4.606 1.00 0.00 H new ATOM 0 HB3 ALA A 21 37.332 18.062 3.106 1.00 0.00 H new ATOM 372 N ALA A 22 35.059 15.639 2.151 1.00 0.00 N ATOM 373 CA ALA A 22 33.801 15.640 1.398 1.00 0.00 C ATOM 374 C ALA A 22 33.500 14.238 0.879 1.00 0.00 C ATOM 375 O ALA A 22 32.388 13.734 1.035 1.00 0.00 O ATOM 376 CB ALA A 22 33.902 16.612 0.232 1.00 0.00 C ATOM 0 H ALA A 22 35.793 15.062 1.741 1.00 0.00 H new ATOM 0 HA ALA A 22 32.992 15.953 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 22 32.965 16.610 -0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.097 17.615 0.611 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.716 16.308 -0.426 1.00 0.00 H new ATOM 382 N LEU A 23 34.501 13.613 0.266 1.00 0.00 N ATOM 383 CA LEU A 23 34.339 12.265 -0.270 1.00 0.00 C ATOM 384 C LEU A 23 34.390 11.239 0.860 1.00 0.00 C ATOM 385 O LEU A 23 35.297 10.408 0.916 1.00 0.00 O ATOM 386 CB LEU A 23 35.456 11.973 -1.283 1.00 0.00 C ATOM 387 CG LEU A 23 35.158 10.671 -2.069 1.00 0.00 C ATOM 388 CD1 LEU A 23 34.204 10.949 -3.243 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.466 10.094 -2.627 1.00 0.00 C ATOM 0 H LEU A 23 35.428 14.015 0.128 1.00 0.00 H new ATOM 0 HA LEU A 23 33.371 12.197 -0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.552 12.808 -1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.409 11.879 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 23 34.691 9.961 -1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.009 10.021 -3.781 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.266 11.352 -2.862 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.661 11.671 -3.920 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.253 9.179 -3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.929 10.821 -3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.146 9.872 -1.804 1.00 0.00 H new ATOM 401 N ASP A 24 33.414 11.305 1.761 1.00 0.00 N ATOM 402 CA ASP A 24 33.364 10.377 2.885 1.00 0.00 C ATOM 403 C ASP A 24 32.006 10.442 3.578 1.00 0.00 C ATOM 404 O ASP A 24 31.705 9.628 4.451 1.00 0.00 O ATOM 405 CB ASP A 24 34.468 10.716 3.888 1.00 0.00 C ATOM 406 CG ASP A 24 34.514 9.643 4.977 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.204 8.503 4.672 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.859 9.979 6.098 1.00 0.00 O ATOM 0 H ASP A 24 32.654 11.985 1.735 1.00 0.00 H new ATOM 0 HA ASP A 24 33.514 9.367 2.504 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.430 10.775 3.380 1.00 0.00 H new ATOM 0 HB3 ASP A 24 34.282 11.693 4.333 1.00 0.00 H new ATOM 413 N HIS A 25 31.190 11.416 3.185 1.00 0.00 N ATOM 414 CA HIS A 25 29.869 11.575 3.781 1.00 0.00 C ATOM 415 C HIS A 25 28.942 10.445 3.342 1.00 0.00 C ATOM 416 O HIS A 25 28.230 9.861 4.160 1.00 0.00 O ATOM 417 CB HIS A 25 29.266 12.920 3.367 1.00 0.00 C ATOM 418 CG HIS A 25 28.005 13.168 4.149 1.00 0.00 C ATOM 419 ND1 HIS A 25 27.880 12.808 5.482 1.00 0.00 N ATOM 420 CD2 HIS A 25 26.806 13.740 3.800 1.00 0.00 C ATOM 421 CE1 HIS A 25 26.646 13.163 5.883 1.00 0.00 C ATOM 422 NE2 HIS A 25 25.950 13.736 4.897 1.00 0.00 N ATOM 0 H HIS A 25 31.418 12.100 2.464 1.00 0.00 H new ATOM 0 HA HIS A 25 29.976 11.542 4.865 1.00 0.00 H new ATOM 0 HB2 HIS A 25 29.982 13.722 3.547 1.00 0.00 H new ATOM 0 HB3 HIS A 25 29.050 12.920 2.299 1.00 0.00 H new ATOM 0 HD2 HIS A 25 26.565 14.133 2.823 1.00 0.00 H new ATOM 0 HE1 HIS A 25 26.264 13.004 6.881 1.00 0.00 H new ATOM 0 HE2 HIS A 25 24.996 14.094 4.939 1.00 0.00 H new ATOM 430 N LEU A 26 28.957 10.141 2.048 1.00 0.00 N ATOM 431 CA LEU A 26 28.112 9.078 1.514 1.00 0.00 C ATOM 432 C LEU A 26 26.646 9.342 1.850 1.00 0.00 C ATOM 433 O LEU A 26 25.747 8.743 1.259 1.00 0.00 O ATOM 434 CB LEU A 26 28.543 7.725 2.093 1.00 0.00 C ATOM 435 CG LEU A 26 30.073 7.620 2.092 1.00 0.00 C ATOM 436 CD1 LEU A 26 30.482 6.232 2.591 1.00 0.00 C ATOM 437 CD2 LEU A 26 30.612 7.835 0.670 1.00 0.00 C ATOM 0 H LEU A 26 29.539 10.611 1.355 1.00 0.00 H new ATOM 0 HA LEU A 26 28.224 9.057 0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.163 7.617 3.109 1.00 0.00 H new ATOM 0 HB3 LEU A 26 28.114 6.914 1.504 1.00 0.00 H new ATOM 0 HG LEU A 26 30.489 8.385 2.748 1.00 0.00 H new ATOM 0 HD11 LEU A 26 31.569 6.152 2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 26 30.106 6.084 3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 26 30.063 5.471 1.933 1.00 0.00 H new ATOM 0 HD21 LEU A 26 31.699 7.759 0.678 1.00 0.00 H new ATOM 0 HD22 LEU A 26 30.200 7.075 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.320 8.824 0.316 1.00 0.00 H new TER 449 LEU A 26