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+ -110:sc= 0.102 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= -0.0294 (180deg=-0.445) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.143) USER MOD Single : A 25 HIS : no HD1:sc= -0.0718 X(o=-0.072,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.877 -0.737 -2.281 1.00 0.00 N ATOM 2 CA GLY A 1 55.763 0.200 -2.946 1.00 0.00 C ATOM 3 C GLY A 1 56.860 0.694 -2.023 1.00 0.00 C ATOM 4 O GLY A 1 56.949 0.275 -0.869 1.00 0.00 O ATOM 0 H1 GLY A 1 55.025 -1.690 -2.670 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.081 -0.744 -1.261 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.889 -0.450 -2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.210 -0.279 -3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.185 1.049 -3.311 1.00 0.00 H new ATOM 10 N ARG A 2 57.698 1.590 -2.534 1.00 0.00 N ATOM 11 CA ARG A 2 58.792 2.137 -1.740 1.00 0.00 C ATOM 12 C ARG A 2 59.437 3.316 -2.465 1.00 0.00 C ATOM 13 O ARG A 2 60.361 3.946 -1.951 1.00 0.00 O ATOM 14 CB ARG A 2 59.836 1.041 -1.475 1.00 0.00 C ATOM 15 CG ARG A 2 60.797 1.471 -0.356 1.00 0.00 C ATOM 16 CD ARG A 2 61.627 0.268 0.096 1.00 0.00 C ATOM 17 NE ARG A 2 62.290 -0.351 -1.086 1.00 0.00 N ATOM 18 CZ ARG A 2 63.296 0.251 -1.660 1.00 0.00 C ATOM 19 NH1 ARG A 2 63.079 1.204 -2.524 1.00 0.00 N ATOM 20 NH2 ARG A 2 64.518 -0.101 -1.371 1.00 0.00 N ATOM 0 H ARG A 2 57.642 1.950 -3.487 1.00 0.00 H new ATOM 0 HA ARG A 2 58.397 2.492 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.335 0.114 -1.196 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.398 0.838 -2.387 1.00 0.00 H new ATOM 0 HG2 ARG A 2 61.453 2.266 -0.711 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.234 1.875 0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.376 0.582 0.823 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.988 -0.463 0.592 1.00 0.00 H new ATOM 0 HE ARG A 2 61.958 -1.245 -1.447 1.00 0.00 H new ATOM 0 HH11 ARG A 2 62.123 1.479 -2.751 1.00 0.00 H new ATOM 0 HH12 ARG A 2 63.865 1.674 -2.973 1.00 0.00 H new ATOM 0 HH21 ARG A 2 64.688 -0.847 -0.696 1.00 0.00 H new ATOM 0 HH22 ARG A 2 65.304 0.370 -1.820 1.00 0.00 H new ATOM 34 N ARG A 3 58.939 3.614 -3.662 1.00 0.00 N ATOM 35 CA ARG A 3 59.470 4.724 -4.451 1.00 0.00 C ATOM 36 C ARG A 3 59.595 5.980 -3.591 1.00 0.00 C ATOM 37 O ARG A 3 60.402 6.865 -3.877 1.00 0.00 O ATOM 38 CB ARG A 3 58.549 5.005 -5.644 1.00 0.00 C ATOM 39 CG ARG A 3 59.259 5.922 -6.645 1.00 0.00 C ATOM 40 CD ARG A 3 58.275 6.353 -7.735 1.00 0.00 C ATOM 41 NE ARG A 3 57.896 5.171 -8.559 1.00 0.00 N ATOM 42 CZ ARG A 3 57.258 5.340 -9.685 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.006 4.983 -9.786 1.00 0.00 N ATOM 44 NH2 ARG A 3 57.870 5.867 -10.710 1.00 0.00 N ATOM 0 H ARG A 3 58.173 3.107 -4.106 1.00 0.00 H new ATOM 0 HA ARG A 3 60.460 4.448 -4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.271 4.069 -6.129 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.626 5.472 -5.300 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.656 6.798 -6.132 1.00 0.00 H new ATOM 0 HG3 ARG A 3 60.107 5.402 -7.091 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.387 6.795 -7.284 1.00 0.00 H new ATOM 0 HD3 ARG A 3 58.727 7.119 -8.365 1.00 0.00 H new ATOM 0 HE ARG A 3 58.135 4.231 -8.244 1.00 0.00 H new ATOM 0 HH11 ARG A 3 55.527 4.572 -8.985 1.00 0.00 H new ATOM 0 HH12 ARG A 3 55.507 5.115 -10.666 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.848 6.147 -10.632 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.371 5.999 -11.590 1.00 0.00 H new ATOM 58 N LYS A 4 58.793 6.045 -2.528 1.00 0.00 N ATOM 59 CA LYS A 4 58.812 7.191 -1.614 1.00 0.00 C ATOM 60 C LYS A 4 58.593 6.723 -0.180 1.00 0.00 C ATOM 61 O LYS A 4 58.063 5.637 0.054 1.00 0.00 O ATOM 62 CB LYS A 4 57.713 8.185 -1.995 1.00 0.00 C ATOM 63 CG LYS A 4 57.862 8.583 -3.465 1.00 0.00 C ATOM 64 CD LYS A 4 56.925 9.753 -3.772 1.00 0.00 C ATOM 65 CE LYS A 4 57.132 10.209 -5.217 1.00 0.00 C ATOM 66 NZ LYS A 4 56.143 11.274 -5.547 1.00 0.00 N ATOM 0 H LYS A 4 58.122 5.319 -2.277 1.00 0.00 H new ATOM 0 HA LYS A 4 59.784 7.679 -1.690 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.733 7.739 -1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.774 9.070 -1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.894 8.865 -3.674 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.626 7.735 -4.108 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.889 9.452 -3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.121 10.578 -3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.146 10.586 -5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.014 9.365 -5.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.283 11.585 -6.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.179 10.899 -5.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.276 12.082 -4.906 1.00 0.00 H new ATOM 80 N ARG A 5 59.003 7.548 0.778 1.00 0.00 N ATOM 81 CA ARG A 5 58.845 7.205 2.188 1.00 0.00 C ATOM 82 C ARG A 5 57.382 7.335 2.603 1.00 0.00 C ATOM 83 O ARG A 5 57.008 8.262 3.321 1.00 0.00 O ATOM 84 CB ARG A 5 59.719 8.129 3.048 1.00 0.00 C ATOM 85 CG ARG A 5 59.707 7.681 4.523 1.00 0.00 C ATOM 86 CD ARG A 5 60.294 6.262 4.680 1.00 0.00 C ATOM 87 NE ARG A 5 61.346 6.026 3.647 1.00 0.00 N ATOM 88 CZ ARG A 5 62.550 6.505 3.814 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.720 7.776 4.056 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.584 5.712 3.738 1.00 0.00 N ATOM 0 H ARG A 5 59.444 8.452 0.607 1.00 0.00 H new ATOM 0 HA ARG A 5 59.160 6.172 2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 5 60.742 8.124 2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.356 9.154 2.972 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.283 8.384 5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 5 58.686 7.699 4.903 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.719 6.144 5.677 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.502 5.519 4.581 1.00 0.00 H new ATOM 0 HE ARG A 5 61.124 5.489 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.913 8.396 4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.660 8.149 4.186 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.452 4.719 3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.524 6.086 3.868 1.00 0.00 H new ATOM 104 N LYS A 6 56.559 6.401 2.140 1.00 0.00 N ATOM 105 CA LYS A 6 55.136 6.416 2.464 1.00 0.00 C ATOM 106 C LYS A 6 54.497 7.735 2.036 1.00 0.00 C ATOM 107 O LYS A 6 53.957 8.474 2.859 1.00 0.00 O ATOM 108 CB LYS A 6 54.944 6.211 3.969 1.00 0.00 C ATOM 109 CG LYS A 6 55.833 5.061 4.444 1.00 0.00 C ATOM 110 CD LYS A 6 55.458 4.683 5.879 1.00 0.00 C ATOM 111 CE LYS A 6 56.500 3.715 6.442 1.00 0.00 C ATOM 112 NZ LYS A 6 56.611 2.528 5.548 1.00 0.00 N ATOM 0 H LYS A 6 56.850 5.627 1.542 1.00 0.00 H new ATOM 0 HA LYS A 6 54.650 5.605 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.196 7.125 4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.899 5.991 4.187 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.713 4.200 3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.882 5.355 4.396 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.405 5.578 6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.470 4.222 5.898 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.466 4.212 6.525 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.215 3.402 7.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.100 1.760 6.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.660 2.211 5.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 57.151 2.784 4.697 1.00 0.00 H new ATOM 126 N TRP A 7 54.557 8.015 0.737 1.00 0.00 N ATOM 127 CA TRP A 7 53.979 9.237 0.178 1.00 0.00 C ATOM 128 C TRP A 7 53.542 8.978 -1.257 1.00 0.00 C ATOM 129 O TRP A 7 53.234 9.902 -2.008 1.00 0.00 O ATOM 130 CB TRP A 7 55.007 10.372 0.204 1.00 0.00 C ATOM 131 CG TRP A 7 55.264 10.787 1.618 1.00 0.00 C ATOM 132 CD1 TRP A 7 56.439 10.630 2.274 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.353 11.425 2.558 1.00 0.00 C ATOM 134 NE1 TRP A 7 56.309 11.128 3.559 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.044 11.631 3.786 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.001 11.846 2.470 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.416 12.232 4.892 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.365 12.452 3.580 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.072 12.643 4.789 1.00 0.00 C ATOM 0 H TRP A 7 55.002 7.410 0.047 1.00 0.00 H new ATOM 0 HA TRP A 7 53.118 9.529 0.779 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.936 10.045 -0.264 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.641 11.221 -0.373 1.00 0.00 H new ATOM 0 HD1 TRP A 7 57.333 10.187 1.861 1.00 0.00 H new ATOM 0 HE1 TRP A 7 57.056 11.124 4.253 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.453 11.703 1.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.960 12.377 5.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 51.336 12.770 3.503 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.582 13.104 5.634 1.00 0.00 H new ATOM 150 N LEU A 8 53.523 7.697 -1.622 1.00 0.00 N ATOM 151 CA LEU A 8 53.127 7.273 -2.966 1.00 0.00 C ATOM 152 C LEU A 8 51.609 7.054 -3.024 1.00 0.00 C ATOM 153 O LEU A 8 51.131 5.960 -3.324 1.00 0.00 O ATOM 154 CB LEU A 8 53.900 5.979 -3.368 1.00 0.00 C ATOM 155 CG LEU A 8 54.369 5.198 -2.124 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.170 4.737 -1.282 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.153 3.966 -2.582 1.00 0.00 C ATOM 0 H LEU A 8 53.779 6.929 -1.001 1.00 0.00 H new ATOM 0 HA LEU A 8 53.383 8.056 -3.680 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.258 5.344 -3.978 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.762 6.243 -3.981 1.00 0.00 H new ATOM 0 HG LEU A 8 54.994 5.851 -1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.527 4.188 -0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.599 5.606 -0.955 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.532 4.089 -1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.490 3.405 -1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.511 3.333 -3.195 1.00 0.00 H new ATOM 0 HD23 LEU A 8 56.017 4.281 -3.167 1.00 0.00 H new ATOM 169 N ARG A 9 50.859 8.111 -2.734 1.00 0.00 N ATOM 170 CA ARG A 9 49.403 8.035 -2.760 1.00 0.00 C ATOM 171 C ARG A 9 48.907 6.879 -1.903 1.00 0.00 C ATOM 172 O ARG A 9 47.923 6.221 -2.243 1.00 0.00 O ATOM 173 CB ARG A 9 48.903 7.851 -4.198 1.00 0.00 C ATOM 174 CG ARG A 9 49.443 8.970 -5.106 1.00 0.00 C ATOM 175 CD ARG A 9 48.703 10.293 -4.851 1.00 0.00 C ATOM 176 NE ARG A 9 47.228 10.072 -4.892 1.00 0.00 N ATOM 177 CZ ARG A 9 46.644 9.768 -6.018 1.00 0.00 C ATOM 178 NH1 ARG A 9 46.860 8.606 -6.571 1.00 0.00 N ATOM 179 NH2 ARG A 9 45.843 10.624 -6.590 1.00 0.00 N ATOM 0 H ARG A 9 51.232 9.026 -2.480 1.00 0.00 H new ATOM 0 HA ARG A 9 49.012 8.969 -2.357 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.222 6.881 -4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.813 7.857 -4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.510 9.106 -4.927 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.330 8.682 -6.151 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.991 10.699 -3.881 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.989 11.029 -5.602 1.00 0.00 H new ATOM 0 HE ARG A 9 46.676 10.159 -4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.485 7.936 -6.123 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.404 8.368 -7.452 1.00 0.00 H new ATOM 0 HH21 ARG A 9 45.673 11.532 -6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 9 45.387 10.386 -7.471 1.00 0.00 H new ATOM 193 N ARG A 10 49.578 6.643 -0.780 1.00 0.00 N ATOM 194 CA ARG A 10 49.170 5.570 0.121 1.00 0.00 C ATOM 195 C ARG A 10 47.683 5.726 0.450 1.00 0.00 C ATOM 196 O ARG A 10 46.829 5.130 -0.205 1.00 0.00 O ATOM 197 CB ARG A 10 50.023 5.603 1.414 1.00 0.00 C ATOM 198 CG ARG A 10 50.483 7.046 1.709 1.00 0.00 C ATOM 199 CD ARG A 10 50.887 7.175 3.182 1.00 0.00 C ATOM 200 NE ARG A 10 51.266 8.588 3.470 1.00 0.00 N ATOM 201 CZ ARG A 10 50.342 9.503 3.580 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.282 10.477 2.713 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.479 9.444 4.556 1.00 0.00 N ATOM 0 H ARG A 10 50.395 7.172 -0.475 1.00 0.00 H new ATOM 0 HA ARG A 10 49.328 4.607 -0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.441 5.220 2.252 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.890 4.952 1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.325 7.307 1.068 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.680 7.747 1.481 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.061 6.870 3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.723 6.511 3.401 1.00 0.00 H new ATOM 0 HE ARG A 10 52.248 8.840 3.581 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.957 10.523 1.950 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.560 11.192 2.799 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.526 8.683 5.233 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.757 10.159 4.642 1.00 0.00 H new ATOM 217 N ILE A 11 47.385 6.543 1.458 1.00 0.00 N ATOM 218 CA ILE A 11 46.000 6.790 1.858 1.00 0.00 C ATOM 219 C ILE A 11 45.439 7.991 1.099 1.00 0.00 C ATOM 220 O ILE A 11 44.229 8.214 1.091 1.00 0.00 O ATOM 221 CB ILE A 11 45.906 7.072 3.374 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.435 7.345 3.757 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.775 8.288 3.721 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.245 7.232 5.273 1.00 0.00 C ATOM 0 H ILE A 11 48.080 7.044 2.011 1.00 0.00 H new ATOM 0 HA ILE A 11 45.421 5.897 1.623 1.00 0.00 H new ATOM 0 HB ILE A 11 46.264 6.207 3.932 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.145 8.341 3.421 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.783 6.635 3.249 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.710 8.488 4.790 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.811 8.083 3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.422 9.158 3.167 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.203 7.427 5.525 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.515 6.228 5.600 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.882 7.960 5.775 1.00 0.00 H new ATOM 236 N GLY A 12 46.318 8.757 0.454 1.00 0.00 N ATOM 237 CA GLY A 12 45.874 9.915 -0.300 1.00 0.00 C ATOM 238 C GLY A 12 44.837 9.530 -1.330 1.00 0.00 C ATOM 239 O GLY A 12 43.826 10.207 -1.494 1.00 0.00 O ATOM 0 H GLY A 12 47.325 8.596 0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.457 10.657 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.727 10.380 -0.795 1.00 0.00 H new ATOM 243 N LYS A 13 45.075 8.420 -2.012 1.00 0.00 N ATOM 244 CA LYS A 13 44.132 7.936 -3.013 1.00 0.00 C ATOM 245 C LYS A 13 42.726 7.914 -2.421 1.00 0.00 C ATOM 246 O LYS A 13 41.733 7.862 -3.144 1.00 0.00 O ATOM 247 CB LYS A 13 44.527 6.528 -3.453 1.00 0.00 C ATOM 248 CG LYS A 13 43.508 5.999 -4.463 1.00 0.00 C ATOM 249 CD LYS A 13 44.042 4.716 -5.112 1.00 0.00 C ATOM 250 CE LYS A 13 44.391 3.680 -4.031 1.00 0.00 C ATOM 251 NZ LYS A 13 44.431 2.321 -4.642 1.00 0.00 N ATOM 0 H LYS A 13 45.906 7.840 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 13 44.150 8.600 -3.877 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.522 6.541 -3.898 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.574 5.866 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.559 5.799 -3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.315 6.752 -5.227 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.295 4.306 -5.792 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.926 4.942 -5.708 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.355 3.917 -3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.651 3.709 -3.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.667 1.619 -3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.501 2.097 -5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.153 2.298 -5.390 1.00 0.00 H new ATOM 265 N GLY A 14 42.666 7.955 -1.092 1.00 0.00 N ATOM 266 CA GLY A 14 41.403 7.946 -0.373 1.00 0.00 C ATOM 267 C GLY A 14 40.908 9.351 -0.091 1.00 0.00 C ATOM 268 O GLY A 14 39.725 9.641 -0.265 1.00 0.00 O ATOM 0 H GLY A 14 43.488 7.995 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.656 7.407 -0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.523 7.407 0.567 1.00 0.00 H new ATOM 272 N VAL A 15 41.818 10.233 0.350 1.00 0.00 N ATOM 273 CA VAL A 15 41.455 11.626 0.660 1.00 0.00 C ATOM 274 C VAL A 15 42.057 12.589 -0.362 1.00 0.00 C ATOM 275 O VAL A 15 41.368 13.476 -0.863 1.00 0.00 O ATOM 276 CB VAL A 15 41.934 12.031 2.070 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.128 11.260 3.118 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.424 11.710 2.240 1.00 0.00 C ATOM 0 H VAL A 15 42.802 10.010 0.499 1.00 0.00 H new ATOM 0 HA VAL A 15 40.367 11.687 0.621 1.00 0.00 H new ATOM 0 HB VAL A 15 41.786 13.103 2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.463 11.543 4.116 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.070 11.497 3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.276 10.190 2.976 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.747 12.001 3.239 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.584 10.640 2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.002 12.260 1.497 1.00 0.00 H new ATOM 288 N LYS A 16 43.339 12.414 -0.673 1.00 0.00 N ATOM 289 CA LYS A 16 43.995 13.287 -1.643 1.00 0.00 C ATOM 290 C LYS A 16 43.184 13.338 -2.932 1.00 0.00 C ATOM 291 O LYS A 16 43.197 14.345 -3.641 1.00 0.00 O ATOM 292 CB LYS A 16 45.416 12.799 -1.940 1.00 0.00 C ATOM 293 CG LYS A 16 46.175 13.886 -2.710 1.00 0.00 C ATOM 294 CD LYS A 16 47.538 13.353 -3.170 1.00 0.00 C ATOM 295 CE LYS A 16 48.442 13.068 -1.960 1.00 0.00 C ATOM 296 NZ LYS A 16 49.864 13.043 -2.403 1.00 0.00 N ATOM 0 H LYS A 16 43.936 11.689 -0.275 1.00 0.00 H new ATOM 0 HA LYS A 16 44.056 14.288 -1.217 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.935 12.567 -1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.382 11.880 -2.524 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.591 14.206 -3.573 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.314 14.762 -2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.401 12.441 -3.751 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.017 14.080 -3.826 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.300 13.834 -1.197 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.173 12.113 -1.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.434 12.518 -1.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.931 12.577 -3.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.221 14.017 -2.479 1.00 0.00 H new ATOM 310 N ILE A 17 42.467 12.255 -3.227 1.00 0.00 N ATOM 311 CA ILE A 17 41.640 12.204 -4.431 1.00 0.00 C ATOM 312 C ILE A 17 40.430 13.150 -4.296 1.00 0.00 C ATOM 313 O ILE A 17 39.385 12.925 -4.901 1.00 0.00 O ATOM 314 CB ILE A 17 41.154 10.745 -4.691 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.708 10.578 -6.173 1.00 0.00 C ATOM 316 CG2 ILE A 17 39.989 10.382 -3.738 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.907 10.204 -7.056 1.00 0.00 C ATOM 0 H ILE A 17 42.441 11.410 -2.656 1.00 0.00 H new ATOM 0 HA ILE A 17 42.243 12.530 -5.278 1.00 0.00 H new ATOM 0 HB ILE A 17 41.985 10.067 -4.497 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.942 9.806 -6.244 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.260 11.505 -6.531 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.663 9.360 -3.934 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.326 10.463 -2.704 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.157 11.066 -3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.577 10.091 -8.089 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.660 10.990 -6.999 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.336 9.265 -6.708 1.00 0.00 H new ATOM 329 N ILE A 18 40.585 14.211 -3.493 1.00 0.00 N ATOM 330 CA ILE A 18 39.514 15.190 -3.269 1.00 0.00 C ATOM 331 C ILE A 18 38.147 14.512 -3.200 1.00 0.00 C ATOM 332 O ILE A 18 37.193 14.941 -3.848 1.00 0.00 O ATOM 333 CB ILE A 18 39.486 16.286 -4.364 1.00 0.00 C ATOM 334 CG1 ILE A 18 39.388 15.649 -5.763 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.763 17.133 -4.276 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.157 16.732 -6.828 1.00 0.00 C ATOM 0 H ILE A 18 41.446 14.413 -2.986 1.00 0.00 H new ATOM 0 HA ILE A 18 39.730 15.664 -2.312 1.00 0.00 H new ATOM 0 HB ILE A 18 38.613 16.918 -4.204 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.303 15.101 -5.985 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.571 14.928 -5.785 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.742 17.904 -5.047 1.00 0.00 H new ATOM 0 HG22 ILE A 18 40.821 17.603 -3.294 1.00 0.00 H new ATOM 0 HG23 ILE A 18 41.634 16.495 -4.425 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.090 16.267 -7.811 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.229 17.262 -6.613 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.988 17.437 -6.816 1.00 0.00 H new ATOM 348 N GLY A 19 38.063 13.452 -2.398 1.00 0.00 N ATOM 349 CA GLY A 19 36.817 12.721 -2.240 1.00 0.00 C ATOM 350 C GLY A 19 35.862 13.427 -1.298 1.00 0.00 C ATOM 351 O GLY A 19 35.168 12.789 -0.509 1.00 0.00 O ATOM 0 H GLY A 19 38.842 13.085 -1.852 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.342 12.599 -3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.028 11.721 -1.860 1.00 0.00 H new ATOM 355 N GLY A 20 35.831 14.754 -1.382 1.00 0.00 N ATOM 356 CA GLY A 20 34.956 15.541 -0.529 1.00 0.00 C ATOM 357 C GLY A 20 35.486 15.637 0.888 1.00 0.00 C ATOM 358 O GLY A 20 35.130 16.551 1.633 1.00 0.00 O ATOM 0 H GLY A 20 36.399 15.301 -2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.848 16.543 -0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.963 15.093 -0.516 1.00 0.00 H new ATOM 362 N ALA A 21 36.341 14.690 1.261 1.00 0.00 N ATOM 363 CA ALA A 21 36.917 14.680 2.601 1.00 0.00 C ATOM 364 C ALA A 21 37.822 15.891 2.799 1.00 0.00 C ATOM 365 O ALA A 21 37.689 16.623 3.780 1.00 0.00 O ATOM 366 CB ALA A 21 37.711 13.400 2.809 1.00 0.00 C ATOM 0 H ALA A 21 36.648 13.925 0.660 1.00 0.00 H new ATOM 0 HA ALA A 21 36.109 14.726 3.332 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.140 13.397 3.811 1.00 0.00 H new ATOM 0 HB2 ALA A 21 37.051 12.540 2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.512 13.345 2.072 1.00 0.00 H new ATOM 372 N ALA A 22 38.742 16.096 1.861 1.00 0.00 N ATOM 373 CA ALA A 22 39.667 17.222 1.941 1.00 0.00 C ATOM 374 C ALA A 22 38.959 18.522 1.572 1.00 0.00 C ATOM 375 O ALA A 22 39.229 19.573 2.153 1.00 0.00 O ATOM 376 CB ALA A 22 40.843 16.989 1.004 1.00 0.00 C ATOM 0 H ALA A 22 38.867 15.501 1.042 1.00 0.00 H new ATOM 0 HA ALA A 22 40.032 17.303 2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 22 41.531 17.832 1.067 1.00 0.00 H new ATOM 0 HB2 ALA A 22 41.362 16.075 1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 22 40.480 16.893 -0.019 1.00 0.00 H new ATOM 382 N LEU A 23 38.054 18.442 0.600 1.00 0.00 N ATOM 383 CA LEU A 23 37.311 19.619 0.156 1.00 0.00 C ATOM 384 C LEU A 23 36.207 19.961 1.157 1.00 0.00 C ATOM 385 O LEU A 23 35.089 20.300 0.771 1.00 0.00 O ATOM 386 CB LEU A 23 36.700 19.354 -1.231 1.00 0.00 C ATOM 387 CG LEU A 23 36.298 20.687 -1.916 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.498 21.303 -2.652 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.180 20.432 -2.935 1.00 0.00 C ATOM 0 H LEU A 23 37.818 17.581 0.107 1.00 0.00 H new ATOM 0 HA LEU A 23 37.996 20.465 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.418 18.821 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.825 18.712 -1.132 1.00 0.00 H new ATOM 0 HG LEU A 23 35.955 21.375 -1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.194 22.237 -3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 23 38.299 21.501 -1.940 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.853 20.609 -3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.902 21.371 -3.413 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.530 19.730 -3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.312 20.013 -2.426 1.00 0.00 H new ATOM 401 N ASP A 24 36.529 19.865 2.443 1.00 0.00 N ATOM 402 CA ASP A 24 35.558 20.165 3.488 1.00 0.00 C ATOM 403 C ASP A 24 36.234 20.197 4.854 1.00 0.00 C ATOM 404 O ASP A 24 35.736 20.822 5.791 1.00 0.00 O ATOM 405 CB ASP A 24 34.449 19.109 3.490 1.00 0.00 C ATOM 406 CG ASP A 24 33.315 19.560 4.412 1.00 0.00 C ATOM 407 OD1 ASP A 24 32.961 18.800 5.299 1.00 0.00 O ATOM 408 OD2 ASP A 24 32.820 20.658 4.216 1.00 0.00 O ATOM 0 H ASP A 24 37.448 19.584 2.784 1.00 0.00 H new ATOM 0 HA ASP A 24 35.126 21.145 3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.072 18.961 2.478 1.00 0.00 H new ATOM 0 HB3 ASP A 24 34.846 18.151 3.826 1.00 0.00 H new ATOM 413 N HIS A 25 37.371 19.518 4.961 1.00 0.00 N ATOM 414 CA HIS A 25 38.110 19.475 6.219 1.00 0.00 C ATOM 415 C HIS A 25 37.191 19.069 7.366 1.00 0.00 C ATOM 416 O HIS A 25 36.824 19.894 8.201 1.00 0.00 O ATOM 417 CB HIS A 25 38.722 20.846 6.513 1.00 0.00 C ATOM 418 CG HIS A 25 39.619 20.746 7.715 1.00 0.00 C ATOM 419 ND1 HIS A 25 39.550 21.649 8.765 1.00 0.00 N ATOM 420 CD2 HIS A 25 40.608 19.855 8.051 1.00 0.00 C ATOM 421 CE1 HIS A 25 40.474 21.284 9.673 1.00 0.00 C ATOM 422 NE2 HIS A 25 41.147 20.198 9.288 1.00 0.00 N ATOM 0 H HIS A 25 37.799 18.993 4.198 1.00 0.00 H new ATOM 0 HA HIS A 25 38.905 18.735 6.126 1.00 0.00 H new ATOM 0 HB2 HIS A 25 39.289 21.196 5.650 1.00 0.00 H new ATOM 0 HB3 HIS A 25 37.934 21.577 6.694 1.00 0.00 H new ATOM 0 HD2 HIS A 25 40.920 19.016 7.447 1.00 0.00 H new ATOM 0 HE1 HIS A 25 40.650 21.807 10.601 1.00 0.00 H new ATOM 0 HE2 HIS A 25 41.895 19.722 9.792 1.00 0.00 H new ATOM 430 N LEU A 26 36.823 17.792 7.399 1.00 0.00 N ATOM 431 CA LEU A 26 35.946 17.287 8.449 1.00 0.00 C ATOM 432 C LEU A 26 36.629 17.414 9.812 1.00 0.00 C ATOM 433 O LEU A 26 37.830 17.668 9.893 1.00 0.00 O ATOM 434 CB LEU A 26 35.590 15.813 8.161 1.00 0.00 C ATOM 435 CG LEU A 26 34.243 15.441 8.801 1.00 0.00 C ATOM 436 CD1 LEU A 26 33.959 13.958 8.548 1.00 0.00 C ATOM 437 CD2 LEU A 26 34.286 15.706 10.315 1.00 0.00 C ATOM 0 H LEU A 26 37.116 17.093 6.716 1.00 0.00 H new ATOM 0 HA LEU A 26 35.029 17.877 8.467 1.00 0.00 H new ATOM 0 HB2 LEU A 26 35.544 15.649 7.084 1.00 0.00 H new ATOM 0 HB3 LEU A 26 36.374 15.163 8.549 1.00 0.00 H new ATOM 0 HG LEU A 26 33.454 16.049 8.359 1.00 0.00 H new ATOM 0 HD11 LEU A 26 33.004 13.688 9.000 1.00 0.00 H new ATOM 0 HD12 LEU A 26 33.917 13.773 7.475 1.00 0.00 H new ATOM 0 HD13 LEU A 26 34.753 13.355 8.989 1.00 0.00 H new ATOM 0 HD21 LEU A 26 33.327 15.439 10.758 1.00 0.00 H new ATOM 0 HD22 LEU A 26 35.075 15.105 10.767 1.00 0.00 H new ATOM 0 HD23 LEU A 26 34.487 16.762 10.494 1.00 0.00 H new TER 449 LEU A 26