USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 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+ -115:sc= 0.0786 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 155:sc= -0.138 (180deg=-0.878) USER MOD Single : A 6 LYS NZ :NH3+ -156:sc= -0.0421 (180deg=-0.347) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -1.01 (180deg=-1.7) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc= -0.0136 (180deg=-0.292) USER MOD Single : A 25 HIS : no HD1:sc= -1.23! C(o=-1.2!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 52.860 0.822 2.647 1.00 0.00 N ATOM 2 CA GLY A 1 53.841 1.345 1.715 1.00 0.00 C ATOM 3 C GLY A 1 55.160 1.658 2.395 1.00 0.00 C ATOM 4 O GLY A 1 55.246 1.679 3.622 1.00 0.00 O ATOM 0 H1 GLY A 1 52.632 -0.161 2.396 1.00 0.00 H new ATOM 0 H2 GLY A 1 53.247 0.852 3.612 1.00 0.00 H new ATOM 0 H3 GLY A 1 51.997 1.400 2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.007 0.620 0.918 1.00 0.00 H new ATOM 0 HA3 GLY A 1 53.451 2.249 1.247 1.00 0.00 H new ATOM 10 N ARG A 2 56.191 1.899 1.592 1.00 0.00 N ATOM 11 CA ARG A 2 57.510 2.211 2.132 1.00 0.00 C ATOM 12 C ARG A 2 58.449 2.668 1.018 1.00 0.00 C ATOM 13 O ARG A 2 59.479 3.289 1.278 1.00 0.00 O ATOM 14 CB ARG A 2 58.094 0.977 2.825 1.00 0.00 C ATOM 15 CG ARG A 2 59.354 1.368 3.602 1.00 0.00 C ATOM 16 CD ARG A 2 59.841 0.168 4.417 1.00 0.00 C ATOM 17 NE ARG A 2 61.040 0.561 5.212 1.00 0.00 N ATOM 18 CZ ARG A 2 60.920 1.400 6.204 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.610 0.963 7.394 1.00 0.00 N ATOM 20 NH2 ARG A 2 61.109 2.675 6.006 1.00 0.00 N ATOM 0 H ARG A 2 56.140 1.885 0.573 1.00 0.00 H new ATOM 0 HA ARG A 2 57.407 3.018 2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 2 57.357 0.546 3.502 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.334 0.212 2.086 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.133 1.694 2.913 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.141 2.208 4.263 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.049 -0.180 5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.087 -0.660 3.753 1.00 0.00 H new ATOM 0 HE ARG A 2 61.955 0.174 4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.462 -0.034 7.548 1.00 0.00 H new ATOM 0 HH12 ARG A 2 60.516 1.619 8.170 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.351 3.016 5.076 1.00 0.00 H new ATOM 0 HH22 ARG A 2 61.015 3.331 6.781 1.00 0.00 H new ATOM 34 N ARG A 3 58.085 2.354 -0.220 1.00 0.00 N ATOM 35 CA ARG A 3 58.902 2.735 -1.367 1.00 0.00 C ATOM 36 C ARG A 3 59.195 4.233 -1.348 1.00 0.00 C ATOM 37 O ARG A 3 60.181 4.689 -1.927 1.00 0.00 O ATOM 38 CB ARG A 3 58.180 2.370 -2.666 1.00 0.00 C ATOM 39 CG ARG A 3 57.950 0.859 -2.717 1.00 0.00 C ATOM 40 CD ARG A 3 57.181 0.500 -3.989 1.00 0.00 C ATOM 41 NE ARG A 3 55.902 1.264 -4.029 1.00 0.00 N ATOM 42 CZ ARG A 3 55.200 1.303 -5.128 1.00 0.00 C ATOM 43 NH1 ARG A 3 53.896 1.300 -5.069 1.00 0.00 N ATOM 44 NH2 ARG A 3 55.801 1.345 -6.286 1.00 0.00 N ATOM 0 H ARG A 3 57.236 1.840 -0.455 1.00 0.00 H new ATOM 0 HA ARG A 3 59.846 2.193 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.227 2.895 -2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.772 2.687 -3.525 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.905 0.335 -2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.391 0.536 -1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.783 0.731 -4.868 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.978 -0.571 -4.014 1.00 0.00 H new ATOM 0 HE ARG A 3 55.576 1.756 -3.197 1.00 0.00 H new ATOM 0 HH11 ARG A 3 53.427 1.267 -4.164 1.00 0.00 H new ATOM 0 HH12 ARG A 3 53.347 1.330 -5.928 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.820 1.347 -6.332 1.00 0.00 H new ATOM 0 HH22 ARG A 3 55.252 1.375 -7.145 1.00 0.00 H new ATOM 58 N LYS A 4 58.331 4.995 -0.677 1.00 0.00 N ATOM 59 CA LYS A 4 58.498 6.449 -0.582 1.00 0.00 C ATOM 60 C LYS A 4 58.005 6.954 0.772 1.00 0.00 C ATOM 61 O LYS A 4 57.261 7.932 0.846 1.00 0.00 O ATOM 62 CB LYS A 4 57.709 7.141 -1.699 1.00 0.00 C ATOM 63 CG LYS A 4 57.978 6.441 -3.033 1.00 0.00 C ATOM 64 CD LYS A 4 57.345 7.249 -4.168 1.00 0.00 C ATOM 65 CE LYS A 4 57.646 6.573 -5.507 1.00 0.00 C ATOM 66 NZ LYS A 4 57.309 5.124 -5.420 1.00 0.00 N ATOM 0 H LYS A 4 57.510 4.633 -0.192 1.00 0.00 H new ATOM 0 HA LYS A 4 59.558 6.682 -0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.643 7.116 -1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.997 8.190 -1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.051 6.344 -3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.566 5.432 -3.016 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.268 7.322 -4.020 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.736 8.266 -4.166 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.068 7.044 -6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.699 6.698 -5.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.102 4.758 -6.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.114 4.604 -5.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.475 4.997 -4.811 1.00 0.00 H new ATOM 80 N ARG A 5 58.420 6.279 1.839 1.00 0.00 N ATOM 81 CA ARG A 5 58.010 6.670 3.183 1.00 0.00 C ATOM 82 C ARG A 5 56.492 6.817 3.254 1.00 0.00 C ATOM 83 O ARG A 5 55.768 5.829 3.375 1.00 0.00 O ATOM 84 CB ARG A 5 58.678 7.992 3.573 1.00 0.00 C ATOM 85 CG ARG A 5 60.184 7.778 3.752 1.00 0.00 C ATOM 86 CD ARG A 5 60.821 9.061 4.289 1.00 0.00 C ATOM 87 NE ARG A 5 60.675 10.149 3.281 1.00 0.00 N ATOM 88 CZ ARG A 5 61.261 11.300 3.473 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.573 12.317 3.915 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.534 11.433 3.223 1.00 0.00 N ATOM 0 H ARG A 5 59.034 5.466 1.801 1.00 0.00 H new ATOM 0 HA ARG A 5 58.322 5.893 3.881 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.497 8.743 2.804 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.243 8.371 4.497 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.366 6.953 4.441 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.639 7.504 2.800 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.344 9.352 5.225 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.876 8.892 4.507 1.00 0.00 H new ATOM 0 HE ARG A 5 60.117 9.995 2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 5 59.577 12.213 4.111 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.031 13.216 4.065 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.072 10.638 2.878 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.992 12.332 3.373 1.00 0.00 H new ATOM 104 N LYS A 6 56.014 8.061 3.174 1.00 0.00 N ATOM 105 CA LYS A 6 54.575 8.346 3.227 1.00 0.00 C ATOM 106 C LYS A 6 54.218 9.418 2.200 1.00 0.00 C ATOM 107 O LYS A 6 54.019 10.583 2.544 1.00 0.00 O ATOM 108 CB LYS A 6 54.187 8.833 4.631 1.00 0.00 C ATOM 109 CG LYS A 6 54.204 7.653 5.620 1.00 0.00 C ATOM 110 CD LYS A 6 54.159 8.169 7.079 1.00 0.00 C ATOM 111 CE LYS A 6 55.578 8.445 7.596 1.00 0.00 C ATOM 112 NZ LYS A 6 56.288 7.153 7.813 1.00 0.00 N ATOM 0 H LYS A 6 56.601 8.889 3.072 1.00 0.00 H new ATOM 0 HA LYS A 6 54.028 7.431 2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.881 9.606 4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.195 9.284 4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.351 7.001 5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.102 7.055 5.467 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.563 9.080 7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.670 7.432 7.717 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.125 9.057 6.879 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.534 9.009 8.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.046 7.287 8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.615 6.442 8.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.699 6.828 6.915 1.00 0.00 H new ATOM 126 N TRP A 7 54.142 9.013 0.936 1.00 0.00 N ATOM 127 CA TRP A 7 53.811 9.939 -0.142 1.00 0.00 C ATOM 128 C TRP A 7 53.407 9.161 -1.391 1.00 0.00 C ATOM 129 O TRP A 7 53.182 9.740 -2.454 1.00 0.00 O ATOM 130 CB TRP A 7 55.018 10.830 -0.450 1.00 0.00 C ATOM 131 CG TRP A 7 54.694 11.748 -1.586 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.022 12.918 -1.475 1.00 0.00 C ATOM 133 CD2 TRP A 7 55.015 11.592 -2.999 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.909 13.494 -2.730 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.503 12.718 -3.703 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.697 10.589 -3.735 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.663 12.847 -5.095 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.858 10.715 -5.135 1.00 0.00 C ATOM 139 CH2 TRP A 7 55.342 11.843 -5.814 1.00 0.00 C ATOM 0 H TRP A 7 54.305 8.053 0.633 1.00 0.00 H new ATOM 0 HA TRP A 7 52.976 10.566 0.171 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.288 11.410 0.433 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.881 10.214 -0.703 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.636 13.335 -0.556 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.443 14.383 -2.912 1.00 0.00 H new ATOM 0 HE3 TRP A 7 56.095 9.725 -3.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.268 13.710 -5.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 56.377 9.946 -5.688 1.00 0.00 H new ATOM 0 HH2 TRP A 7 55.468 11.935 -6.883 1.00 0.00 H new ATOM 150 N LEU A 8 53.316 7.840 -1.247 1.00 0.00 N ATOM 151 CA LEU A 8 52.936 6.964 -2.359 1.00 0.00 C ATOM 152 C LEU A 8 51.410 6.876 -2.454 1.00 0.00 C ATOM 153 O LEU A 8 50.872 6.108 -3.253 1.00 0.00 O ATOM 154 CB LEU A 8 53.561 5.544 -2.180 1.00 0.00 C ATOM 155 CG LEU A 8 54.026 5.311 -0.730 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.823 5.295 0.224 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.749 3.962 -0.653 1.00 0.00 C ATOM 0 H LEU A 8 53.500 7.350 -0.371 1.00 0.00 H new ATOM 0 HA LEU A 8 53.321 7.386 -3.287 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.828 4.785 -2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.407 5.430 -2.857 1.00 0.00 H new ATOM 0 HG LEU A 8 54.696 6.119 -0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.170 5.129 1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.302 6.251 0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.142 4.493 -0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.083 3.786 0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.068 3.166 -0.954 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.611 3.973 -1.320 1.00 0.00 H new ATOM 169 N ARG A 9 50.721 7.669 -1.639 1.00 0.00 N ATOM 170 CA ARG A 9 49.262 7.677 -1.645 1.00 0.00 C ATOM 171 C ARG A 9 48.709 6.268 -1.446 1.00 0.00 C ATOM 172 O ARG A 9 47.920 5.782 -2.258 1.00 0.00 O ATOM 173 CB ARG A 9 48.746 8.248 -2.971 1.00 0.00 C ATOM 174 CG ARG A 9 49.524 9.522 -3.325 1.00 0.00 C ATOM 175 CD ARG A 9 49.395 10.552 -2.196 1.00 0.00 C ATOM 176 NE ARG A 9 49.743 11.903 -2.720 1.00 0.00 N ATOM 177 CZ ARG A 9 48.952 12.497 -3.572 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.686 12.181 -3.619 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.425 13.409 -4.375 1.00 0.00 N ATOM 0 H ARG A 9 51.146 8.311 -0.970 1.00 0.00 H new ATOM 0 HA ARG A 9 48.922 8.304 -0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.859 7.509 -3.764 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.682 8.471 -2.892 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.574 9.282 -3.490 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.144 9.942 -4.256 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.378 10.553 -1.803 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.056 10.288 -1.370 1.00 0.00 H new ATOM 0 HE ARG A 9 50.600 12.364 -2.413 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.314 11.470 -2.990 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.069 12.646 -4.285 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.413 13.659 -4.338 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.807 13.873 -5.041 1.00 0.00 H new ATOM 193 N ARG A 10 49.120 5.619 -0.362 1.00 0.00 N ATOM 194 CA ARG A 10 48.649 4.270 -0.070 1.00 0.00 C ATOM 195 C ARG A 10 47.127 4.242 -0.061 1.00 0.00 C ATOM 196 O ARG A 10 46.502 3.412 -0.722 1.00 0.00 O ATOM 197 CB ARG A 10 49.189 3.815 1.289 1.00 0.00 C ATOM 198 CG ARG A 10 48.688 4.759 2.401 1.00 0.00 C ATOM 199 CD ARG A 10 49.599 4.651 3.629 1.00 0.00 C ATOM 200 NE ARG A 10 49.840 3.214 3.942 1.00 0.00 N ATOM 201 CZ ARG A 10 48.870 2.474 4.405 1.00 0.00 C ATOM 202 NH1 ARG A 10 48.333 1.555 3.651 1.00 0.00 N ATOM 203 NH2 ARG A 10 48.436 2.654 5.623 1.00 0.00 N ATOM 0 H ARG A 10 49.772 6.001 0.323 1.00 0.00 H new ATOM 0 HA ARG A 10 49.010 3.591 -0.842 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.866 2.795 1.494 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.279 3.807 1.272 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.673 5.787 2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 10 47.664 4.503 2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.546 5.157 3.439 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.138 5.148 4.482 1.00 0.00 H new ATOM 0 HE ARG A 10 50.764 2.808 3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.671 1.415 2.699 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.575 0.977 4.013 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.855 3.373 6.213 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.678 2.076 5.985 1.00 0.00 H new ATOM 217 N ILE A 11 46.541 5.176 0.680 1.00 0.00 N ATOM 218 CA ILE A 11 45.091 5.307 0.780 1.00 0.00 C ATOM 219 C ILE A 11 44.728 6.739 0.439 1.00 0.00 C ATOM 220 O ILE A 11 43.587 7.044 0.097 1.00 0.00 O ATOM 221 CB ILE A 11 44.592 4.976 2.206 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.057 4.945 2.215 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.096 6.031 3.203 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.548 4.531 3.599 1.00 0.00 C ATOM 0 H ILE A 11 47.057 5.864 1.228 1.00 0.00 H new ATOM 0 HA ILE A 11 44.619 4.606 0.092 1.00 0.00 H new ATOM 0 HB ILE A 11 44.979 4.001 2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 11 42.664 5.927 1.953 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.695 4.246 1.461 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.738 5.787 4.203 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.186 6.043 3.200 1.00 0.00 H new ATOM 0 HG23 ILE A 11 44.722 7.013 2.914 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.458 4.512 3.595 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.927 3.539 3.844 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.896 5.247 4.344 1.00 0.00 H new ATOM 236 N GLY A 12 45.730 7.608 0.514 1.00 0.00 N ATOM 237 CA GLY A 12 45.526 9.002 0.189 1.00 0.00 C ATOM 238 C GLY A 12 44.973 9.145 -1.210 1.00 0.00 C ATOM 239 O GLY A 12 44.203 10.061 -1.498 1.00 0.00 O ATOM 0 H GLY A 12 46.681 7.368 0.795 1.00 0.00 H new ATOM 0 HA2 GLY A 12 44.839 9.452 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.469 9.542 0.270 1.00 0.00 H new ATOM 243 N LYS A 13 45.350 8.213 -2.078 1.00 0.00 N ATOM 244 CA LYS A 13 44.868 8.226 -3.450 1.00 0.00 C ATOM 245 C LYS A 13 43.343 8.280 -3.462 1.00 0.00 C ATOM 246 O LYS A 13 42.722 8.506 -4.500 1.00 0.00 O ATOM 247 CB LYS A 13 45.339 6.961 -4.169 1.00 0.00 C ATOM 248 CG LYS A 13 44.989 7.041 -5.658 1.00 0.00 C ATOM 249 CD LYS A 13 45.727 5.933 -6.422 1.00 0.00 C ATOM 250 CE LYS A 13 45.379 4.562 -5.826 1.00 0.00 C ATOM 251 NZ LYS A 13 43.920 4.502 -5.526 1.00 0.00 N ATOM 0 H LYS A 13 45.983 7.445 -1.856 1.00 0.00 H new ATOM 0 HA LYS A 13 45.263 9.104 -3.961 1.00 0.00 H new ATOM 0 HB2 LYS A 13 46.416 6.843 -4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.869 6.084 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.913 6.936 -5.795 1.00 0.00 H new ATOM 0 HG3 LYS A 13 45.267 8.017 -6.055 1.00 0.00 H new ATOM 0 HD2 LYS A 13 45.451 5.961 -7.476 1.00 0.00 H new ATOM 0 HD3 LYS A 13 46.803 6.099 -6.370 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.649 3.771 -6.526 1.00 0.00 H new ATOM 0 HE3 LYS A 13 45.955 4.393 -4.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.604 3.511 -5.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.741 4.915 -4.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.395 5.038 -6.246 1.00 0.00 H new ATOM 265 N GLY A 14 42.748 8.063 -2.289 1.00 0.00 N ATOM 266 CA GLY A 14 41.299 8.075 -2.140 1.00 0.00 C ATOM 267 C GLY A 14 40.803 9.296 -1.388 1.00 0.00 C ATOM 268 O GLY A 14 39.835 9.932 -1.804 1.00 0.00 O ATOM 0 H GLY A 14 43.255 7.876 -1.424 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.835 8.046 -3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.984 7.175 -1.613 1.00 0.00 H new ATOM 272 N VAL A 15 41.454 9.624 -0.263 1.00 0.00 N ATOM 273 CA VAL A 15 41.035 10.785 0.542 1.00 0.00 C ATOM 274 C VAL A 15 41.878 12.023 0.227 1.00 0.00 C ATOM 275 O VAL A 15 41.350 13.131 0.169 1.00 0.00 O ATOM 276 CB VAL A 15 41.130 10.482 2.054 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.064 9.453 2.435 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.511 9.921 2.391 1.00 0.00 C ATOM 0 H VAL A 15 42.257 9.115 0.107 1.00 0.00 H new ATOM 0 HA VAL A 15 39.997 10.988 0.280 1.00 0.00 H new ATOM 0 HB VAL A 15 40.971 11.405 2.611 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.130 9.238 3.502 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.076 9.851 2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.226 8.535 1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.568 9.711 3.459 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.677 9.001 1.831 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.275 10.651 2.124 1.00 0.00 H new ATOM 288 N LYS A 16 43.182 11.844 0.024 1.00 0.00 N ATOM 289 CA LYS A 16 44.051 12.983 -0.281 1.00 0.00 C ATOM 290 C LYS A 16 43.824 13.464 -1.716 1.00 0.00 C ATOM 291 O LYS A 16 43.925 14.657 -2.002 1.00 0.00 O ATOM 292 CB LYS A 16 45.532 12.596 -0.088 1.00 0.00 C ATOM 293 CG LYS A 16 45.893 12.552 1.418 1.00 0.00 C ATOM 294 CD LYS A 16 46.346 13.939 1.903 1.00 0.00 C ATOM 295 CE LYS A 16 46.378 13.967 3.434 1.00 0.00 C ATOM 296 NZ LYS A 16 47.301 12.906 3.931 1.00 0.00 N ATOM 0 H LYS A 16 43.655 10.941 0.063 1.00 0.00 H new ATOM 0 HA LYS A 16 43.803 13.793 0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.721 11.623 -0.541 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.171 13.316 -0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.030 12.222 1.996 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.686 11.824 1.587 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.334 14.169 1.505 1.00 0.00 H new ATOM 0 HD3 LYS A 16 45.666 14.705 1.530 1.00 0.00 H new ATOM 0 HE2 LYS A 16 46.709 14.945 3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 16 45.376 13.808 3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 47.536 13.089 4.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 46.839 11.978 3.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.172 12.910 3.363 1.00 0.00 H new ATOM 310 N ILE A 17 43.524 12.530 -2.614 1.00 0.00 N ATOM 311 CA ILE A 17 43.295 12.871 -4.016 1.00 0.00 C ATOM 312 C ILE A 17 42.378 14.088 -4.153 1.00 0.00 C ATOM 313 O ILE A 17 42.601 14.944 -5.009 1.00 0.00 O ATOM 314 CB ILE A 17 42.662 11.685 -4.769 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.563 12.020 -6.265 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.265 11.400 -4.204 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.068 10.797 -7.048 1.00 0.00 C ATOM 0 H ILE A 17 43.434 11.537 -2.399 1.00 0.00 H new ATOM 0 HA ILE A 17 44.266 13.107 -4.450 1.00 0.00 H new ATOM 0 HB ILE A 17 43.285 10.800 -4.640 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.881 12.857 -6.414 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.537 12.332 -6.641 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.820 10.561 -4.739 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.344 11.154 -3.145 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.636 12.282 -4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.001 11.046 -8.107 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.766 9.971 -6.912 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.084 10.504 -6.682 1.00 0.00 H new ATOM 329 N ILE A 18 41.343 14.162 -3.316 1.00 0.00 N ATOM 330 CA ILE A 18 40.406 15.287 -3.375 1.00 0.00 C ATOM 331 C ILE A 18 39.619 15.405 -2.065 1.00 0.00 C ATOM 332 O ILE A 18 38.457 15.805 -2.050 1.00 0.00 O ATOM 333 CB ILE A 18 39.438 15.115 -4.583 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.804 16.469 -4.955 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.330 14.081 -4.267 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.959 16.304 -6.219 1.00 0.00 C ATOM 0 H ILE A 18 41.133 13.468 -2.599 1.00 0.00 H new ATOM 0 HA ILE A 18 40.975 16.207 -3.512 1.00 0.00 H new ATOM 0 HB ILE A 18 40.018 14.747 -5.429 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.184 16.830 -4.135 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.582 17.215 -5.119 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.669 13.981 -5.128 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.786 13.116 -4.046 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.754 14.417 -3.405 1.00 0.00 H new ATOM 0 HD11 ILE A 18 37.510 17.261 -6.484 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.592 15.962 -7.038 1.00 0.00 H new ATOM 0 HD13 ILE A 18 37.172 15.572 -6.038 1.00 0.00 H new ATOM 348 N GLY A 19 40.273 15.061 -0.958 1.00 0.00 N ATOM 349 CA GLY A 19 39.644 15.134 0.356 1.00 0.00 C ATOM 350 C GLY A 19 40.660 15.435 1.439 1.00 0.00 C ATOM 351 O GLY A 19 40.410 15.205 2.622 1.00 0.00 O ATOM 0 H GLY A 19 41.237 14.729 -0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.876 15.907 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.145 14.190 0.575 1.00 0.00 H new ATOM 355 N GLY A 20 41.811 15.956 1.027 1.00 0.00 N ATOM 356 CA GLY A 20 42.870 16.292 1.963 1.00 0.00 C ATOM 357 C GLY A 20 43.896 17.216 1.338 1.00 0.00 C ATOM 358 O GLY A 20 44.240 18.253 1.908 1.00 0.00 O ATOM 0 H GLY A 20 42.031 16.153 0.051 1.00 0.00 H new ATOM 0 HA2 GLY A 20 42.440 16.768 2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 20 43.360 15.379 2.301 1.00 0.00 H new ATOM 362 N ALA A 21 44.385 16.842 0.160 1.00 0.00 N ATOM 363 CA ALA A 21 45.373 17.655 -0.537 1.00 0.00 C ATOM 364 C ALA A 21 44.875 19.090 -0.673 1.00 0.00 C ATOM 365 O ALA A 21 45.251 19.964 0.108 1.00 0.00 O ATOM 366 CB ALA A 21 45.646 17.069 -1.913 1.00 0.00 C ATOM 0 H ALA A 21 44.115 15.988 -0.328 1.00 0.00 H new ATOM 0 HA ALA A 21 46.297 17.658 0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 21 46.385 17.681 -2.429 1.00 0.00 H new ATOM 0 HB2 ALA A 21 46.026 16.053 -1.807 1.00 0.00 H new ATOM 0 HB3 ALA A 21 44.722 17.052 -2.491 1.00 0.00 H new ATOM 372 N ALA A 22 44.020 19.322 -1.664 1.00 0.00 N ATOM 373 CA ALA A 22 43.471 20.654 -1.886 1.00 0.00 C ATOM 374 C ALA A 22 42.568 21.051 -0.722 1.00 0.00 C ATOM 375 O ALA A 22 42.400 22.235 -0.429 1.00 0.00 O ATOM 376 CB ALA A 22 42.682 20.677 -3.186 1.00 0.00 C ATOM 0 H ALA A 22 43.695 18.612 -2.320 1.00 0.00 H new ATOM 0 HA ALA A 22 44.292 21.368 -1.954 1.00 0.00 H new ATOM 0 HB1 ALA A 22 42.274 21.675 -3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 22 43.339 20.416 -4.015 1.00 0.00 H new ATOM 0 HB3 ALA A 22 41.866 19.956 -3.129 1.00 0.00 H new ATOM 382 N LEU A 23 41.993 20.051 -0.062 1.00 0.00 N ATOM 383 CA LEU A 23 41.108 20.297 1.073 1.00 0.00 C ATOM 384 C LEU A 23 41.923 20.655 2.312 1.00 0.00 C ATOM 385 O LEU A 23 41.919 19.925 3.302 1.00 0.00 O ATOM 386 CB LEU A 23 40.264 19.044 1.354 1.00 0.00 C ATOM 387 CG LEU A 23 39.126 19.363 2.358 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.910 19.960 1.630 1.00 0.00 C ATOM 389 CD2 LEU A 23 38.688 18.075 3.068 1.00 0.00 C ATOM 0 H LEU A 23 42.123 19.066 -0.292 1.00 0.00 H new ATOM 0 HA LEU A 23 40.450 21.131 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 23 39.839 18.669 0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 23 40.899 18.254 1.755 1.00 0.00 H new ATOM 0 HG LEU A 23 39.503 20.086 3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.123 20.176 2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 23 38.204 20.881 1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.540 19.246 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 23 37.888 18.302 3.773 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.329 17.357 2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 23 39.535 17.650 3.606 1.00 0.00 H new ATOM 401 N ASP A 24 42.624 21.783 2.249 1.00 0.00 N ATOM 402 CA ASP A 24 43.441 22.227 3.373 1.00 0.00 C ATOM 403 C ASP A 24 43.954 23.644 3.137 1.00 0.00 C ATOM 404 O ASP A 24 44.241 24.377 4.083 1.00 0.00 O ATOM 405 CB ASP A 24 44.627 21.277 3.561 1.00 0.00 C ATOM 406 CG ASP A 24 45.325 21.584 4.887 1.00 0.00 C ATOM 407 OD1 ASP A 24 46.277 22.345 4.872 1.00 0.00 O ATOM 408 OD2 ASP A 24 44.894 21.053 5.898 1.00 0.00 O ATOM 0 H ASP A 24 42.643 22.402 1.438 1.00 0.00 H new ATOM 0 HA ASP A 24 42.824 22.222 4.272 1.00 0.00 H new ATOM 0 HB2 ASP A 24 44.283 20.243 3.551 1.00 0.00 H new ATOM 0 HB3 ASP A 24 45.329 21.388 2.735 1.00 0.00 H new ATOM 413 N HIS A 25 44.066 24.022 1.866 1.00 0.00 N ATOM 414 CA HIS A 25 44.547 25.355 1.512 1.00 0.00 C ATOM 415 C HIS A 25 43.453 26.398 1.724 1.00 0.00 C ATOM 416 O HIS A 25 43.371 27.380 0.987 1.00 0.00 O ATOM 417 CB HIS A 25 44.996 25.374 0.050 1.00 0.00 C ATOM 418 CG HIS A 25 46.060 24.333 -0.161 1.00 0.00 C ATOM 419 ND1 HIS A 25 46.403 23.416 0.820 1.00 0.00 N ATOM 420 CD2 HIS A 25 46.869 24.053 -1.235 1.00 0.00 C ATOM 421 CE1 HIS A 25 47.377 22.634 0.323 1.00 0.00 C ATOM 422 NE2 HIS A 25 47.699 22.979 -0.927 1.00 0.00 N ATOM 0 H HIS A 25 43.832 23.429 1.069 1.00 0.00 H new ATOM 0 HA HIS A 25 45.391 25.598 2.157 1.00 0.00 H new ATOM 0 HB2 HIS A 25 44.147 25.179 -0.605 1.00 0.00 H new ATOM 0 HB3 HIS A 25 45.380 26.360 -0.211 1.00 0.00 H new ATOM 0 HD2 HIS A 25 46.862 24.585 -2.175 1.00 0.00 H new ATOM 0 HE1 HIS A 25 47.842 21.826 0.868 1.00 0.00 H new ATOM 0 HE2 HIS A 25 48.402 22.548 -1.527 1.00 0.00 H new ATOM 430 N LEU A 26 42.618 26.181 2.735 1.00 0.00 N ATOM 431 CA LEU A 26 41.536 27.114 3.032 1.00 0.00 C ATOM 432 C LEU A 26 42.086 28.382 3.682 1.00 0.00 C ATOM 433 O LEU A 26 43.043 28.978 3.189 1.00 0.00 O ATOM 434 CB LEU A 26 40.515 26.452 3.967 1.00 0.00 C ATOM 435 CG LEU A 26 40.252 25.010 3.516 1.00 0.00 C ATOM 436 CD1 LEU A 26 39.149 24.403 4.389 1.00 0.00 C ATOM 437 CD2 LEU A 26 39.810 24.993 2.045 1.00 0.00 C ATOM 0 H LEU A 26 42.668 25.375 3.358 1.00 0.00 H new ATOM 0 HA LEU A 26 41.045 27.385 2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 26 40.888 26.460 4.991 1.00 0.00 H new ATOM 0 HB3 LEU A 26 39.584 27.019 3.963 1.00 0.00 H new ATOM 0 HG LEU A 26 41.167 24.427 3.619 1.00 0.00 H new ATOM 0 HD11 LEU A 26 38.958 23.378 4.073 1.00 0.00 H new ATOM 0 HD12 LEU A 26 39.466 24.408 5.432 1.00 0.00 H new ATOM 0 HD13 LEU A 26 38.237 24.991 4.284 1.00 0.00 H new ATOM 0 HD21 LEU A 26 39.625 23.965 1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 26 38.896 25.576 1.933 1.00 0.00 H new ATOM 0 HD23 LEU A 26 40.595 25.425 1.424 1.00 0.00 H new TER 449 LEU A 26