USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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= 0.04 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -167:sc=-0.00589 (180deg=-0.173) 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+ 140:sc= -0.115 (180deg=-0.839) USER MOD Single : A 25 HIS : no HE2:sc= -0.317 K(o=-0.32,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.310 -3.683 1.964 1.00 0.00 N ATOM 2 CA GLY A 1 55.540 -2.608 1.366 1.00 0.00 C ATOM 3 C GLY A 1 56.208 -1.260 1.555 1.00 0.00 C ATOM 4 O GLY A 1 57.431 -1.174 1.671 1.00 0.00 O ATOM 0 H1 GLY A 1 56.233 -4.535 1.373 1.00 0.00 H new ATOM 0 H2 GLY A 1 57.308 -3.398 2.033 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.941 -3.887 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.411 -2.803 0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.544 -2.585 1.809 1.00 0.00 H new ATOM 10 N ARG A 2 55.401 -0.204 1.584 1.00 0.00 N ATOM 11 CA ARG A 2 55.931 1.143 1.760 1.00 0.00 C ATOM 12 C ARG A 2 57.031 1.420 0.740 1.00 0.00 C ATOM 13 O ARG A 2 58.211 1.475 1.084 1.00 0.00 O ATOM 14 CB ARG A 2 56.487 1.303 3.177 1.00 0.00 C ATOM 15 CG ARG A 2 55.445 0.824 4.189 1.00 0.00 C ATOM 16 CD ARG A 2 55.955 1.076 5.610 1.00 0.00 C ATOM 17 NE ARG A 2 55.055 0.402 6.589 1.00 0.00 N ATOM 18 CZ ARG A 2 53.771 0.633 6.561 1.00 0.00 C ATOM 19 NH1 ARG A 2 53.297 1.753 7.032 1.00 0.00 N ATOM 20 NH2 ARG A 2 52.959 -0.259 6.060 1.00 0.00 N ATOM 0 H ARG A 2 54.387 -0.254 1.489 1.00 0.00 H new ATOM 0 HA ARG A 2 55.123 1.858 1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 2 57.407 0.728 3.286 1.00 0.00 H new ATOM 0 HB3 ARG A 2 56.739 2.347 3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 2 54.503 1.349 4.032 1.00 0.00 H new ATOM 0 HG3 ARG A 2 55.246 -0.238 4.046 1.00 0.00 H new ATOM 0 HD2 ARG A 2 56.972 0.698 5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 2 55.991 2.147 5.810 1.00 0.00 H new ATOM 0 HE ARG A 2 55.443 -0.240 7.281 1.00 0.00 H new ATOM 0 HH11 ARG A 2 53.930 2.450 7.423 1.00 0.00 H new ATOM 0 HH12 ARG A 2 52.293 1.932 7.009 1.00 0.00 H new ATOM 0 HH21 ARG A 2 53.329 -1.135 5.691 1.00 0.00 H new ATOM 0 HH22 ARG A 2 51.955 -0.079 6.038 1.00 0.00 H new ATOM 34 N ARG A 3 56.632 1.591 -0.517 1.00 0.00 N ATOM 35 CA ARG A 3 57.590 1.857 -1.584 1.00 0.00 C ATOM 36 C ARG A 3 58.417 3.102 -1.271 1.00 0.00 C ATOM 37 O ARG A 3 59.634 3.112 -1.461 1.00 0.00 O ATOM 38 CB ARG A 3 56.848 2.047 -2.916 1.00 0.00 C ATOM 39 CG ARG A 3 57.839 1.986 -4.103 1.00 0.00 C ATOM 40 CD ARG A 3 58.058 0.533 -4.555 1.00 0.00 C ATOM 41 NE ARG A 3 56.752 -0.074 -4.936 1.00 0.00 N ATOM 42 CZ ARG A 3 56.723 -1.205 -5.588 1.00 0.00 C ATOM 43 NH1 ARG A 3 55.848 -1.389 -6.537 1.00 0.00 N ATOM 44 NH2 ARG A 3 57.571 -2.152 -5.288 1.00 0.00 N ATOM 0 H ARG A 3 55.659 1.550 -0.820 1.00 0.00 H new ATOM 0 HA ARG A 3 58.264 1.004 -1.663 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.088 1.274 -3.029 1.00 0.00 H new ATOM 0 HB3 ARG A 3 56.330 3.006 -2.917 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.455 2.577 -4.935 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.791 2.429 -3.811 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.744 0.504 -5.401 1.00 0.00 H new ATOM 0 HD3 ARG A 3 58.518 -0.043 -3.752 1.00 0.00 H new ATOM 0 HE ARG A 3 55.880 0.394 -4.688 1.00 0.00 H new ATOM 0 HH11 ARG A 3 55.186 -0.649 -6.770 1.00 0.00 H new ATOM 0 HH12 ARG A 3 55.826 -2.273 -7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.255 -2.008 -4.545 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.549 -3.036 -5.797 1.00 0.00 H new ATOM 58 N LYS A 4 57.750 4.153 -0.788 1.00 0.00 N ATOM 59 CA LYS A 4 58.432 5.407 -0.447 1.00 0.00 C ATOM 60 C LYS A 4 57.819 6.023 0.809 1.00 0.00 C ATOM 61 O LYS A 4 57.575 7.227 0.855 1.00 0.00 O ATOM 62 CB LYS A 4 58.317 6.400 -1.613 1.00 0.00 C ATOM 63 CG LYS A 4 58.538 5.670 -2.940 1.00 0.00 C ATOM 64 CD LYS A 4 58.750 6.692 -4.062 1.00 0.00 C ATOM 65 CE LYS A 4 58.821 5.967 -5.407 1.00 0.00 C ATOM 66 NZ LYS A 4 60.066 5.150 -5.467 1.00 0.00 N ATOM 0 H LYS A 4 56.743 4.163 -0.624 1.00 0.00 H new ATOM 0 HA LYS A 4 59.483 5.189 -0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.334 6.871 -1.606 1.00 0.00 H new ATOM 0 HB3 LYS A 4 59.053 7.196 -1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.404 5.013 -2.865 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.678 5.039 -3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.934 7.414 -4.069 1.00 0.00 H new ATOM 0 HD3 LYS A 4 59.669 7.251 -3.890 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.947 5.328 -5.534 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.808 6.690 -6.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 60.229 4.836 -6.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 60.873 5.723 -5.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.966 4.319 -4.849 1.00 0.00 H new ATOM 80 N ARG A 5 57.573 5.189 1.817 1.00 0.00 N ATOM 81 CA ARG A 5 56.985 5.659 3.069 1.00 0.00 C ATOM 82 C ARG A 5 55.637 6.329 2.810 1.00 0.00 C ATOM 83 O ARG A 5 54.584 5.730 3.029 1.00 0.00 O ATOM 84 CB ARG A 5 57.931 6.643 3.765 1.00 0.00 C ATOM 85 CG ARG A 5 59.303 5.991 3.946 1.00 0.00 C ATOM 86 CD ARG A 5 60.202 6.913 4.771 1.00 0.00 C ATOM 87 NE ARG A 5 59.566 7.175 6.092 1.00 0.00 N ATOM 88 CZ ARG A 5 60.008 8.142 6.849 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.410 9.260 6.311 1.00 0.00 N ATOM 90 NH2 ARG A 5 60.047 7.991 8.145 1.00 0.00 N ATOM 0 H ARG A 5 57.771 4.189 1.792 1.00 0.00 H new ATOM 0 HA ARG A 5 56.829 4.798 3.718 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.025 7.554 3.174 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.523 6.932 4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.197 5.028 4.445 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.757 5.798 2.974 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.181 6.454 4.911 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.363 7.851 4.240 1.00 0.00 H new ATOM 0 HE ARG A 5 58.785 6.599 6.405 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.379 9.379 5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.755 10.016 6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 5 59.732 7.117 8.566 1.00 0.00 H new ATOM 0 HH22 ARG A 5 60.392 8.747 8.736 1.00 0.00 H new ATOM 104 N LYS A 6 55.677 7.575 2.335 1.00 0.00 N ATOM 105 CA LYS A 6 54.457 8.331 2.037 1.00 0.00 C ATOM 106 C LYS A 6 54.599 9.055 0.700 1.00 0.00 C ATOM 107 O LYS A 6 55.485 8.737 -0.090 1.00 0.00 O ATOM 108 CB LYS A 6 54.196 9.353 3.145 1.00 0.00 C ATOM 109 CG LYS A 6 54.220 8.651 4.504 1.00 0.00 C ATOM 110 CD LYS A 6 53.842 9.648 5.602 1.00 0.00 C ATOM 111 CE LYS A 6 54.103 9.021 6.973 1.00 0.00 C ATOM 112 NZ LYS A 6 53.502 9.878 8.033 1.00 0.00 N ATOM 0 H LYS A 6 56.541 8.083 2.148 1.00 0.00 H new ATOM 0 HA LYS A 6 53.619 7.636 1.979 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.952 10.138 3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.231 9.835 2.990 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.523 7.813 4.504 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.212 8.241 4.696 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.423 10.563 5.492 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.792 9.925 5.511 1.00 0.00 H new ATOM 0 HE2 LYS A 6 53.675 8.019 7.014 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.175 8.917 7.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 53.679 9.452 8.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.930 10.825 7.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 52.477 9.956 7.877 1.00 0.00 H new ATOM 126 N TRP A 7 53.717 10.022 0.464 1.00 0.00 N ATOM 127 CA TRP A 7 53.733 10.801 -0.775 1.00 0.00 C ATOM 128 C TRP A 7 53.232 9.969 -1.958 1.00 0.00 C ATOM 129 O TRP A 7 52.584 10.499 -2.860 1.00 0.00 O ATOM 130 CB TRP A 7 55.153 11.328 -1.066 1.00 0.00 C ATOM 131 CG TRP A 7 55.083 12.513 -1.983 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.963 13.801 -1.580 1.00 0.00 C ATOM 133 CD2 TRP A 7 55.127 12.542 -3.439 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.928 14.621 -2.694 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.026 13.898 -3.865 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.242 11.533 -4.429 1.00 0.00 C ATOM 137 CZ2 TRP A 7 55.040 14.242 -5.228 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.256 11.876 -5.802 1.00 0.00 C ATOM 139 CH2 TRP A 7 55.155 13.229 -6.200 1.00 0.00 C ATOM 0 H TRP A 7 52.979 10.287 1.116 1.00 0.00 H new ATOM 0 HA TRP A 7 53.061 11.649 -0.642 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.644 11.608 -0.134 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.756 10.541 -1.520 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.904 14.134 -0.554 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.840 15.636 -2.654 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.319 10.497 -4.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.963 15.277 -5.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 55.344 11.101 -6.549 1.00 0.00 H new ATOM 0 HH2 TRP A 7 55.166 13.486 -7.249 1.00 0.00 H new ATOM 150 N LEU A 8 53.535 8.672 -1.958 1.00 0.00 N ATOM 151 CA LEU A 8 53.102 7.804 -3.052 1.00 0.00 C ATOM 152 C LEU A 8 51.582 7.631 -3.050 1.00 0.00 C ATOM 153 O LEU A 8 51.035 6.887 -3.865 1.00 0.00 O ATOM 154 CB LEU A 8 53.810 6.435 -2.968 1.00 0.00 C ATOM 155 CG LEU A 8 53.202 5.540 -1.872 1.00 0.00 C ATOM 156 CD1 LEU A 8 54.012 4.245 -1.782 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.249 6.257 -0.519 1.00 0.00 C ATOM 0 H LEU A 8 54.070 8.205 -1.226 1.00 0.00 H new ATOM 0 HA LEU A 8 53.381 8.279 -3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.738 5.929 -3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.870 6.587 -2.766 1.00 0.00 H new ATOM 0 HG LEU A 8 52.164 5.320 -2.122 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.589 3.604 -1.008 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.978 3.727 -2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 8 55.047 4.480 -1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.817 5.615 0.248 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.284 6.482 -0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.680 7.185 -0.579 1.00 0.00 H new ATOM 169 N ARG A 9 50.904 8.320 -2.135 1.00 0.00 N ATOM 170 CA ARG A 9 49.450 8.230 -2.044 1.00 0.00 C ATOM 171 C ARG A 9 49.014 6.778 -1.873 1.00 0.00 C ATOM 172 O ARG A 9 48.150 6.289 -2.600 1.00 0.00 O ATOM 173 CB ARG A 9 48.801 8.816 -3.302 1.00 0.00 C ATOM 174 CG ARG A 9 49.457 10.156 -3.654 1.00 0.00 C ATOM 175 CD ARG A 9 49.342 11.133 -2.474 1.00 0.00 C ATOM 176 NE ARG A 9 50.409 10.837 -1.476 1.00 0.00 N ATOM 177 CZ ARG A 9 50.441 11.488 -0.346 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.667 12.773 -0.339 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.250 10.854 0.778 1.00 0.00 N ATOM 0 H ARG A 9 51.335 8.942 -1.451 1.00 0.00 H new ATOM 0 HA ARG A 9 49.127 8.802 -1.174 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.907 8.120 -4.134 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.733 8.957 -3.138 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.506 10.000 -3.905 1.00 0.00 H new ATOM 0 HG3 ARG A 9 48.978 10.582 -4.536 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.435 12.160 -2.828 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.360 11.044 -2.009 1.00 0.00 H new ATOM 0 HE ARG A 9 51.113 10.127 -1.676 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.819 13.269 -1.217 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.692 13.282 0.545 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.076 9.849 0.773 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.275 11.363 1.661 1.00 0.00 H new ATOM 193 N ARG A 10 49.617 6.096 -0.905 1.00 0.00 N ATOM 194 CA ARG A 10 49.282 4.700 -0.638 1.00 0.00 C ATOM 195 C ARG A 10 47.772 4.525 -0.533 1.00 0.00 C ATOM 196 O ARG A 10 47.177 3.707 -1.235 1.00 0.00 O ATOM 197 CB ARG A 10 49.950 4.249 0.668 1.00 0.00 C ATOM 198 CG ARG A 10 49.484 5.140 1.842 1.00 0.00 C ATOM 199 CD ARG A 10 50.524 5.108 2.969 1.00 0.00 C ATOM 200 NE ARG A 10 50.008 5.870 4.141 1.00 0.00 N ATOM 201 CZ ARG A 10 49.667 7.122 4.007 1.00 0.00 C ATOM 202 NH1 ARG A 10 48.573 7.565 4.565 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.422 7.932 3.314 1.00 0.00 N ATOM 0 H ARG A 10 50.337 6.484 -0.295 1.00 0.00 H new ATOM 0 HA ARG A 10 49.647 4.088 -1.463 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.701 3.207 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.034 4.304 0.568 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.340 6.164 1.497 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.521 4.791 2.214 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.734 4.078 3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.463 5.541 2.625 1.00 0.00 H new ATOM 0 HE ARG A 10 49.921 5.412 5.048 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.984 6.932 5.106 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.307 8.544 4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.277 7.585 2.879 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.157 8.911 3.208 1.00 0.00 H new ATOM 217 N ILE A 11 47.162 5.320 0.339 1.00 0.00 N ATOM 218 CA ILE A 11 45.717 5.297 0.547 1.00 0.00 C ATOM 219 C ILE A 11 45.176 6.686 0.257 1.00 0.00 C ATOM 220 O ILE A 11 43.988 6.867 -0.001 1.00 0.00 O ATOM 221 CB ILE A 11 45.373 4.905 2.004 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.856 4.702 2.135 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.835 6.006 2.972 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.505 4.298 3.570 1.00 0.00 C ATOM 0 H ILE A 11 47.654 5.998 0.921 1.00 0.00 H new ATOM 0 HA ILE A 11 45.268 4.558 -0.117 1.00 0.00 H new ATOM 0 HB ILE A 11 45.888 3.977 2.255 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.333 5.621 1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.522 3.932 1.439 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.588 5.719 3.994 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.913 6.139 2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.332 6.941 2.726 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.428 4.156 3.655 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.015 3.368 3.821 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.823 5.082 4.257 1.00 0.00 H new ATOM 236 N GLY A 12 46.076 7.666 0.288 1.00 0.00 N ATOM 237 CA GLY A 12 45.687 9.034 0.013 1.00 0.00 C ATOM 238 C GLY A 12 45.023 9.148 -1.340 1.00 0.00 C ATOM 239 O GLY A 12 44.079 9.917 -1.519 1.00 0.00 O ATOM 0 H GLY A 12 47.065 7.535 0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.005 9.384 0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.565 9.679 0.046 1.00 0.00 H new ATOM 243 N LYS A 13 45.503 8.357 -2.293 1.00 0.00 N ATOM 244 CA LYS A 13 44.927 8.361 -3.632 1.00 0.00 C ATOM 245 C LYS A 13 43.419 8.143 -3.545 1.00 0.00 C ATOM 246 O LYS A 13 42.691 8.326 -4.519 1.00 0.00 O ATOM 247 CB LYS A 13 45.579 7.249 -4.472 1.00 0.00 C ATOM 248 CG LYS A 13 44.913 7.142 -5.876 1.00 0.00 C ATOM 249 CD LYS A 13 43.883 5.987 -5.915 1.00 0.00 C ATOM 250 CE LYS A 13 44.590 4.639 -6.134 1.00 0.00 C ATOM 251 NZ LYS A 13 43.567 3.570 -6.315 1.00 0.00 N ATOM 0 H LYS A 13 46.282 7.711 -2.165 1.00 0.00 H new ATOM 0 HA LYS A 13 45.115 9.323 -4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 13 46.644 7.452 -4.586 1.00 0.00 H new ATOM 0 HB3 LYS A 13 45.490 6.296 -3.951 1.00 0.00 H new ATOM 0 HG2 LYS A 13 44.419 8.083 -6.121 1.00 0.00 H new ATOM 0 HG3 LYS A 13 45.679 6.977 -6.634 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.321 5.962 -4.981 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.164 6.161 -6.715 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.236 4.692 -7.010 1.00 0.00 H new ATOM 0 HE3 LYS A 13 45.228 4.407 -5.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.042 2.657 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.968 3.515 -5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 42.976 3.791 -7.142 1.00 0.00 H new ATOM 265 N GLY A 14 42.961 7.743 -2.358 1.00 0.00 N ATOM 266 CA GLY A 14 41.546 7.490 -2.116 1.00 0.00 C ATOM 267 C GLY A 14 40.884 8.608 -1.330 1.00 0.00 C ATOM 268 O GLY A 14 39.779 9.036 -1.667 1.00 0.00 O ATOM 0 H GLY A 14 43.557 7.587 -1.545 1.00 0.00 H new ATOM 0 HA2 GLY A 14 41.033 7.367 -3.070 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.435 6.552 -1.572 1.00 0.00 H new ATOM 272 N VAL A 15 41.551 9.083 -0.268 1.00 0.00 N ATOM 273 CA VAL A 15 40.991 10.158 0.568 1.00 0.00 C ATOM 274 C VAL A 15 41.626 11.510 0.234 1.00 0.00 C ATOM 275 O VAL A 15 40.927 12.522 0.160 1.00 0.00 O ATOM 276 CB VAL A 15 41.197 9.862 2.072 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.295 8.698 2.489 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.655 9.485 2.338 1.00 0.00 C ATOM 0 H VAL A 15 42.466 8.746 0.031 1.00 0.00 H new ATOM 0 HA VAL A 15 39.923 10.202 0.354 1.00 0.00 H new ATOM 0 HB VAL A 15 40.945 10.753 2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.439 8.488 3.549 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.253 8.963 2.310 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.550 7.813 1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.790 9.279 3.400 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.913 8.597 1.760 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.304 10.310 2.044 1.00 0.00 H new ATOM 288 N LYS A 16 42.941 11.534 0.030 1.00 0.00 N ATOM 289 CA LYS A 16 43.618 12.789 -0.294 1.00 0.00 C ATOM 290 C LYS A 16 43.207 13.267 -1.686 1.00 0.00 C ATOM 291 O LYS A 16 43.100 14.469 -1.931 1.00 0.00 O ATOM 292 CB LYS A 16 45.145 12.615 -0.234 1.00 0.00 C ATOM 293 CG LYS A 16 45.608 12.499 1.224 1.00 0.00 C ATOM 294 CD LYS A 16 47.136 12.543 1.279 1.00 0.00 C ATOM 295 CE LYS A 16 47.601 12.376 2.727 1.00 0.00 C ATOM 296 NZ LYS A 16 47.109 11.073 3.259 1.00 0.00 N ATOM 0 H LYS A 16 43.550 10.717 0.081 1.00 0.00 H new ATOM 0 HA LYS A 16 43.322 13.535 0.443 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.439 11.724 -0.789 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.634 13.464 -0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.189 13.313 1.816 1.00 0.00 H new ATOM 0 HG3 LYS A 16 45.244 11.568 1.659 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.556 11.752 0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.498 13.489 0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.689 12.414 2.778 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.224 13.196 3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 47.851 10.633 3.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 46.262 11.233 3.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 46.871 10.442 2.467 1.00 0.00 H new ATOM 310 N ILE A 17 42.976 12.322 -2.593 1.00 0.00 N ATOM 311 CA ILE A 17 42.575 12.665 -3.954 1.00 0.00 C ATOM 312 C ILE A 17 41.399 13.642 -3.934 1.00 0.00 C ATOM 313 O ILE A 17 41.335 14.568 -4.742 1.00 0.00 O ATOM 314 CB ILE A 17 42.165 11.395 -4.736 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.815 11.736 -6.198 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.945 10.758 -4.065 1.00 0.00 C ATOM 317 CD1 ILE A 17 43.041 12.313 -6.932 1.00 0.00 C ATOM 0 H ILE A 17 43.059 11.321 -2.413 1.00 0.00 H new ATOM 0 HA ILE A 17 43.427 13.133 -4.447 1.00 0.00 H new ATOM 0 HB ILE A 17 43.006 10.701 -4.731 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.466 10.840 -6.712 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.998 12.457 -6.223 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.654 9.863 -4.614 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.193 10.489 -3.038 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.118 11.468 -4.064 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.772 12.547 -7.962 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.372 13.221 -6.429 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.847 11.580 -6.925 1.00 0.00 H new ATOM 329 N ILE A 18 40.467 13.424 -3.003 1.00 0.00 N ATOM 330 CA ILE A 18 39.283 14.281 -2.872 1.00 0.00 C ATOM 331 C ILE A 18 39.447 15.229 -1.684 1.00 0.00 C ATOM 332 O ILE A 18 38.765 16.249 -1.590 1.00 0.00 O ATOM 333 CB ILE A 18 38.017 13.415 -2.663 1.00 0.00 C ATOM 334 CG1 ILE A 18 36.771 14.291 -2.423 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.219 12.500 -1.454 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.586 15.300 -3.570 1.00 0.00 C ATOM 0 H ILE A 18 40.508 12.661 -2.327 1.00 0.00 H new ATOM 0 HA ILE A 18 39.176 14.863 -3.787 1.00 0.00 H new ATOM 0 HB ILE A 18 37.859 12.826 -3.566 1.00 0.00 H new ATOM 0 HG12 ILE A 18 35.886 13.659 -2.342 1.00 0.00 H new ATOM 0 HG13 ILE A 18 36.871 14.823 -1.477 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.328 11.890 -1.306 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.078 11.852 -1.628 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.396 13.105 -0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 18 35.701 15.908 -3.381 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.463 15.945 -3.632 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.463 14.763 -4.511 1.00 0.00 H new ATOM 348 N GLY A 19 40.359 14.883 -0.779 1.00 0.00 N ATOM 349 CA GLY A 19 40.608 15.700 0.399 1.00 0.00 C ATOM 350 C GLY A 19 40.622 17.185 0.086 1.00 0.00 C ATOM 351 O GLY A 19 40.333 18.011 0.952 1.00 0.00 O ATOM 0 H GLY A 19 40.935 14.044 -0.841 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.841 15.497 1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 19 41.564 15.416 0.838 1.00 0.00 H new ATOM 355 N GLY A 20 40.961 17.523 -1.154 1.00 0.00 N ATOM 356 CA GLY A 20 41.011 18.916 -1.568 1.00 0.00 C ATOM 357 C GLY A 20 42.260 19.611 -1.066 1.00 0.00 C ATOM 358 O GLY A 20 43.046 20.138 -1.854 1.00 0.00 O ATOM 0 H GLY A 20 41.204 16.854 -1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 20 40.977 18.973 -2.656 1.00 0.00 H new ATOM 0 HA3 GLY A 20 40.130 19.438 -1.194 1.00 0.00 H new ATOM 362 N ALA A 21 42.451 19.606 0.251 1.00 0.00 N ATOM 363 CA ALA A 21 43.624 20.240 0.847 1.00 0.00 C ATOM 364 C ALA A 21 44.890 19.780 0.131 1.00 0.00 C ATOM 365 O ALA A 21 45.834 20.551 -0.046 1.00 0.00 O ATOM 366 CB ALA A 21 43.706 19.891 2.325 1.00 0.00 C ATOM 0 H ALA A 21 41.815 19.174 0.921 1.00 0.00 H new ATOM 0 HA ALA A 21 43.534 21.321 0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 21 44.583 20.367 2.763 1.00 0.00 H new ATOM 0 HB2 ALA A 21 42.809 20.245 2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 21 43.785 18.810 2.440 1.00 0.00 H new ATOM 372 N ALA A 22 44.895 18.515 -0.288 1.00 0.00 N ATOM 373 CA ALA A 22 46.040 17.948 -0.997 1.00 0.00 C ATOM 374 C ALA A 22 45.944 18.271 -2.484 1.00 0.00 C ATOM 375 O ALA A 22 46.896 18.767 -3.086 1.00 0.00 O ATOM 376 CB ALA A 22 46.072 16.442 -0.796 1.00 0.00 C ATOM 0 H ALA A 22 44.121 17.865 -0.149 1.00 0.00 H new ATOM 0 HA ALA A 22 46.957 18.383 -0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 22 46.927 16.022 -1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 22 46.159 16.219 0.267 1.00 0.00 H new ATOM 0 HB3 ALA A 22 45.153 16.003 -1.185 1.00 0.00 H new ATOM 382 N LEU A 23 44.783 17.984 -3.072 1.00 0.00 N ATOM 383 CA LEU A 23 44.562 18.247 -4.492 1.00 0.00 C ATOM 384 C LEU A 23 44.234 19.720 -4.714 1.00 0.00 C ATOM 385 O LEU A 23 43.106 20.069 -5.060 1.00 0.00 O ATOM 386 CB LEU A 23 43.404 17.376 -5.005 1.00 0.00 C ATOM 387 CG LEU A 23 43.328 17.420 -6.552 1.00 0.00 C ATOM 388 CD1 LEU A 23 44.341 16.446 -7.179 1.00 0.00 C ATOM 389 CD2 LEU A 23 41.917 17.023 -7.006 1.00 0.00 C ATOM 0 H LEU A 23 43.985 17.571 -2.589 1.00 0.00 H new ATOM 0 HA LEU A 23 45.472 18.003 -5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.541 16.347 -4.672 1.00 0.00 H new ATOM 0 HB3 LEU A 23 42.463 17.726 -4.580 1.00 0.00 H new ATOM 0 HG LEU A 23 43.562 18.434 -6.877 1.00 0.00 H new ATOM 0 HD11 LEU A 23 44.268 16.495 -8.265 1.00 0.00 H new ATOM 0 HD12 LEU A 23 45.349 16.721 -6.870 1.00 0.00 H new ATOM 0 HD13 LEU A 23 44.124 15.431 -6.846 1.00 0.00 H new ATOM 0 HD21 LEU A 23 41.863 17.054 -8.094 1.00 0.00 H new ATOM 0 HD22 LEU A 23 41.694 16.014 -6.660 1.00 0.00 H new ATOM 0 HD23 LEU A 23 41.191 17.719 -6.587 1.00 0.00 H new ATOM 401 N ASP A 24 45.228 20.580 -4.515 1.00 0.00 N ATOM 402 CA ASP A 24 45.033 22.013 -4.697 1.00 0.00 C ATOM 403 C ASP A 24 46.374 22.740 -4.678 1.00 0.00 C ATOM 404 O ASP A 24 46.579 23.705 -5.414 1.00 0.00 O ATOM 405 CB ASP A 24 44.134 22.564 -3.589 1.00 0.00 C ATOM 406 CG ASP A 24 43.780 24.020 -3.896 1.00 0.00 C ATOM 407 OD1 ASP A 24 43.452 24.302 -5.037 1.00 0.00 O ATOM 408 OD2 ASP A 24 43.845 24.830 -2.985 1.00 0.00 O ATOM 0 H ASP A 24 46.170 20.312 -4.230 1.00 0.00 H new ATOM 0 HA ASP A 24 44.556 22.177 -5.663 1.00 0.00 H new ATOM 0 HB2 ASP A 24 43.226 21.966 -3.512 1.00 0.00 H new ATOM 0 HB3 ASP A 24 44.642 22.497 -2.627 1.00 0.00 H new ATOM 413 N HIS A 25 47.284 22.268 -3.830 1.00 0.00 N ATOM 414 CA HIS A 25 48.603 22.880 -3.724 1.00 0.00 C ATOM 415 C HIS A 25 49.439 22.567 -4.960 1.00 0.00 C ATOM 416 O HIS A 25 50.271 21.659 -4.944 1.00 0.00 O ATOM 417 CB HIS A 25 49.319 22.363 -2.475 1.00 0.00 C ATOM 418 CG HIS A 25 50.634 23.077 -2.317 1.00 0.00 C ATOM 419 ND1 HIS A 25 51.709 22.841 -3.159 1.00 0.00 N ATOM 420 CD2 HIS A 25 51.062 24.023 -1.418 1.00 0.00 C ATOM 421 CE1 HIS A 25 52.721 23.629 -2.753 1.00 0.00 C ATOM 422 NE2 HIS A 25 52.381 24.370 -1.695 1.00 0.00 N ATOM 0 H HIS A 25 47.133 21.471 -3.212 1.00 0.00 H new ATOM 0 HA HIS A 25 48.478 23.960 -3.649 1.00 0.00 H new ATOM 0 HB2 HIS A 25 48.698 22.524 -1.594 1.00 0.00 H new ATOM 0 HB3 HIS A 25 49.484 21.289 -2.556 1.00 0.00 H new ATOM 0 HD1 HIS A 25 51.729 22.189 -3.943 1.00 0.00 H new ATOM 0 HD2 HIS A 25 50.465 24.435 -0.618 1.00 0.00 H new ATOM 0 HE1 HIS A 25 53.692 23.659 -3.226 1.00 0.00 H new ATOM 430 N LEU A 26 49.211 23.321 -6.030 1.00 0.00 N ATOM 431 CA LEU A 26 49.949 23.112 -7.271 1.00 0.00 C ATOM 432 C LEU A 26 49.698 24.258 -8.245 1.00 0.00 C ATOM 433 O LEU A 26 50.498 25.188 -8.344 1.00 0.00 O ATOM 434 CB LEU A 26 49.540 21.772 -7.909 1.00 0.00 C ATOM 435 CG LEU A 26 47.994 21.700 -8.127 1.00 0.00 C ATOM 436 CD1 LEU A 26 47.618 22.111 -9.560 1.00 0.00 C ATOM 437 CD2 LEU A 26 47.496 20.266 -7.893 1.00 0.00 C ATOM 0 H LEU A 26 48.527 24.077 -6.064 1.00 0.00 H new ATOM 0 HA LEU A 26 51.014 23.084 -7.041 1.00 0.00 H new ATOM 0 HB2 LEU A 26 50.051 21.650 -8.864 1.00 0.00 H new ATOM 0 HB3 LEU A 26 49.859 20.949 -7.269 1.00 0.00 H new ATOM 0 HG LEU A 26 47.529 22.386 -7.419 1.00 0.00 H new ATOM 0 HD11 LEU A 26 46.537 22.052 -9.684 1.00 0.00 H new ATOM 0 HD12 LEU A 26 47.949 23.133 -9.744 1.00 0.00 H new ATOM 0 HD13 LEU A 26 48.102 21.440 -10.270 1.00 0.00 H new ATOM 0 HD21 LEU A 26 46.418 20.226 -8.047 1.00 0.00 H new ATOM 0 HD22 LEU A 26 47.988 19.591 -8.593 1.00 0.00 H new ATOM 0 HD23 LEU A 26 47.728 19.962 -6.872 1.00 0.00 H new TER 449 LEU A 26