USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 240 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc=-0.00323 (180deg=-0.304) 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+ 165:sc=-0.00344 (180deg=-0.238) USER MOD Single : A 25 HIS : no HD1:sc= -1.53 K(o=-1.5,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 58.202 -0.620 -6.053 1.00 0.00 N ATOM 2 CA GLY A 1 57.388 0.580 -5.982 1.00 0.00 C ATOM 3 C GLY A 1 57.691 1.399 -4.743 1.00 0.00 C ATOM 4 O GLY A 1 57.555 0.915 -3.618 1.00 0.00 O ATOM 0 H1 GLY A 1 57.963 -1.151 -6.915 1.00 0.00 H new ATOM 0 H2 GLY A 1 59.208 -0.356 -6.076 1.00 0.00 H new ATOM 0 H3 GLY A 1 58.019 -1.214 -5.219 1.00 0.00 H new ATOM 0 HA2 GLY A 1 57.561 1.188 -6.870 1.00 0.00 H new ATOM 0 HA3 GLY A 1 56.334 0.304 -5.985 1.00 0.00 H new ATOM 10 N ARG A 2 58.105 2.645 -4.950 1.00 0.00 N ATOM 11 CA ARG A 2 58.427 3.529 -3.835 1.00 0.00 C ATOM 12 C ARG A 2 58.624 4.959 -4.332 1.00 0.00 C ATOM 13 O ARG A 2 59.691 5.547 -4.157 1.00 0.00 O ATOM 14 CB ARG A 2 59.697 3.042 -3.132 1.00 0.00 C ATOM 15 CG ARG A 2 60.776 2.738 -4.174 1.00 0.00 C ATOM 16 CD ARG A 2 62.081 2.369 -3.466 1.00 0.00 C ATOM 17 NE ARG A 2 63.050 1.832 -4.462 1.00 0.00 N ATOM 18 CZ ARG A 2 64.168 1.295 -4.059 1.00 0.00 C ATOM 19 NH1 ARG A 2 64.539 1.416 -2.813 1.00 0.00 N ATOM 20 NH2 ARG A 2 64.918 0.637 -4.901 1.00 0.00 N ATOM 0 H ARG A 2 58.225 3.063 -5.873 1.00 0.00 H new ATOM 0 HA ARG A 2 57.599 3.515 -3.127 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.053 3.801 -2.436 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.481 2.149 -2.546 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.455 1.919 -4.817 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.931 3.605 -4.816 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.499 3.245 -2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.890 1.626 -2.691 1.00 0.00 H new ATOM 0 HE ARG A 2 62.839 1.884 -5.459 1.00 0.00 H new ATOM 0 HH11 ARG A 2 63.954 1.931 -2.154 1.00 0.00 H new ATOM 0 HH12 ARG A 2 65.413 0.996 -2.498 1.00 0.00 H new ATOM 0 HH21 ARG A 2 64.630 0.543 -5.875 1.00 0.00 H new ATOM 0 HH22 ARG A 2 65.792 0.217 -4.585 1.00 0.00 H new ATOM 34 N ARG A 3 57.588 5.510 -4.953 1.00 0.00 N ATOM 35 CA ARG A 3 57.653 6.871 -5.477 1.00 0.00 C ATOM 36 C ARG A 3 58.166 7.837 -4.414 1.00 0.00 C ATOM 37 O ARG A 3 58.944 8.744 -4.711 1.00 0.00 O ATOM 38 CB ARG A 3 56.268 7.316 -5.947 1.00 0.00 C ATOM 39 CG ARG A 3 55.829 6.452 -7.131 1.00 0.00 C ATOM 40 CD ARG A 3 54.359 6.732 -7.448 1.00 0.00 C ATOM 41 NE ARG A 3 54.110 8.200 -7.395 1.00 0.00 N ATOM 42 CZ ARG A 3 52.887 8.657 -7.389 1.00 0.00 C ATOM 43 NH1 ARG A 3 52.094 8.408 -8.395 1.00 0.00 N ATOM 44 NH2 ARG A 3 52.458 9.361 -6.379 1.00 0.00 N ATOM 0 H ARG A 3 56.696 5.039 -5.106 1.00 0.00 H new ATOM 0 HA ARG A 3 58.344 6.880 -6.320 1.00 0.00 H new ATOM 0 HB2 ARG A 3 55.550 7.227 -5.132 1.00 0.00 H new ATOM 0 HB3 ARG A 3 56.291 8.366 -6.238 1.00 0.00 H new ATOM 0 HG2 ARG A 3 56.448 6.668 -8.002 1.00 0.00 H new ATOM 0 HG3 ARG A 3 55.967 5.397 -6.896 1.00 0.00 H new ATOM 0 HD2 ARG A 3 54.109 6.345 -8.436 1.00 0.00 H new ATOM 0 HD3 ARG A 3 53.717 6.217 -6.733 1.00 0.00 H new ATOM 0 HE ARG A 3 54.896 8.849 -7.363 1.00 0.00 H new ATOM 0 HH11 ARG A 3 52.430 7.857 -9.185 1.00 0.00 H new ATOM 0 HH12 ARG A 3 51.138 8.764 -8.391 1.00 0.00 H new ATOM 0 HH21 ARG A 3 53.078 9.555 -5.593 1.00 0.00 H new ATOM 0 HH22 ARG A 3 51.502 9.718 -6.375 1.00 0.00 H new ATOM 58 N LYS A 4 57.725 7.640 -3.172 1.00 0.00 N ATOM 59 CA LYS A 4 58.143 8.504 -2.069 1.00 0.00 C ATOM 60 C LYS A 4 58.002 7.774 -0.737 1.00 0.00 C ATOM 61 O LYS A 4 57.201 8.164 0.113 1.00 0.00 O ATOM 62 CB LYS A 4 57.286 9.774 -2.055 1.00 0.00 C ATOM 63 CG LYS A 4 57.899 10.808 -1.106 1.00 0.00 C ATOM 64 CD LYS A 4 57.111 12.114 -1.201 1.00 0.00 C ATOM 65 CE LYS A 4 57.656 13.117 -0.182 1.00 0.00 C ATOM 66 NZ LYS A 4 59.051 13.492 -0.551 1.00 0.00 N ATOM 0 H LYS A 4 57.082 6.894 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 4 59.190 8.773 -2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.217 10.187 -3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.271 9.534 -1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.882 10.434 -0.082 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.944 10.981 -1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.188 12.525 -2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.054 11.927 -1.013 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.024 14.005 -0.156 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.637 12.683 0.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.332 14.345 -0.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.695 12.711 -0.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.101 13.682 -1.572 1.00 0.00 H new ATOM 80 N ARG A 5 58.785 6.709 -0.561 1.00 0.00 N ATOM 81 CA ARG A 5 58.743 5.927 0.676 1.00 0.00 C ATOM 82 C ARG A 5 57.302 5.709 1.137 1.00 0.00 C ATOM 83 O ARG A 5 56.650 4.745 0.736 1.00 0.00 O ATOM 84 CB ARG A 5 59.528 6.648 1.773 1.00 0.00 C ATOM 85 CG ARG A 5 61.016 6.652 1.420 1.00 0.00 C ATOM 86 CD ARG A 5 61.799 7.376 2.518 1.00 0.00 C ATOM 87 NE ARG A 5 63.260 7.238 2.259 1.00 0.00 N ATOM 88 CZ ARG A 5 63.835 6.070 2.369 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.377 5.197 3.225 1.00 0.00 N ATOM 90 NH2 ARG A 5 64.864 5.777 1.624 1.00 0.00 N ATOM 0 H ARG A 5 59.452 6.369 -1.254 1.00 0.00 H new ATOM 0 HA ARG A 5 59.195 4.955 0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.167 7.671 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.372 6.152 2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.378 5.629 1.314 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.172 7.146 0.461 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.521 8.430 2.543 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.550 6.957 3.493 1.00 0.00 H new ATOM 0 HE ARG A 5 63.811 8.055 1.996 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.571 5.427 3.807 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.825 4.285 3.312 1.00 0.00 H new ATOM 0 HH21 ARG A 5 65.220 6.460 0.955 1.00 0.00 H new ATOM 0 HH22 ARG A 5 65.313 4.865 1.710 1.00 0.00 H new ATOM 104 N LYS A 6 56.814 6.622 1.979 1.00 0.00 N ATOM 105 CA LYS A 6 55.446 6.550 2.502 1.00 0.00 C ATOM 106 C LYS A 6 54.693 7.832 2.166 1.00 0.00 C ATOM 107 O LYS A 6 55.233 8.727 1.516 1.00 0.00 O ATOM 108 CB LYS A 6 55.472 6.368 4.024 1.00 0.00 C ATOM 109 CG LYS A 6 56.370 5.181 4.404 1.00 0.00 C ATOM 110 CD LYS A 6 55.756 3.862 3.903 1.00 0.00 C ATOM 111 CE LYS A 6 56.384 2.681 4.648 1.00 0.00 C ATOM 112 NZ LYS A 6 55.795 1.407 4.147 1.00 0.00 N ATOM 0 H LYS A 6 57.348 7.424 2.315 1.00 0.00 H new ATOM 0 HA LYS A 6 54.943 5.699 2.043 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.839 7.277 4.500 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.461 6.201 4.394 1.00 0.00 H new ATOM 0 HG2 LYS A 6 57.362 5.315 3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.495 5.143 5.486 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.677 3.870 4.059 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.922 3.757 2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.464 2.677 4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.209 2.778 5.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.222 0.605 4.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.768 1.412 4.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.984 1.314 3.129 1.00 0.00 H new ATOM 126 N TRP A 7 53.446 7.913 2.614 1.00 0.00 N ATOM 127 CA TRP A 7 52.622 9.092 2.360 1.00 0.00 C ATOM 128 C TRP A 7 52.477 9.344 0.860 1.00 0.00 C ATOM 129 O TRP A 7 51.865 10.328 0.447 1.00 0.00 O ATOM 130 CB TRP A 7 53.243 10.320 3.032 1.00 0.00 C ATOM 131 CG TRP A 7 52.274 11.459 2.994 1.00 0.00 C ATOM 132 CD1 TRP A 7 51.067 11.474 3.609 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.408 12.745 2.323 1.00 0.00 C ATOM 134 NE1 TRP A 7 50.448 12.687 3.357 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.229 13.507 2.570 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.428 13.325 1.526 1.00 0.00 C ATOM 137 CZ2 TRP A 7 51.068 14.802 2.045 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.269 14.628 0.995 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.091 15.365 1.255 1.00 0.00 C ATOM 0 H TRP A 7 52.983 7.181 3.153 1.00 0.00 H new ATOM 0 HA TRP A 7 51.632 8.911 2.778 1.00 0.00 H new ATOM 0 HB2 TRP A 7 53.506 10.088 4.064 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.166 10.598 2.523 1.00 0.00 H new ATOM 0 HD1 TRP A 7 50.654 10.670 4.200 1.00 0.00 H new ATOM 0 HE1 TRP A 7 49.526 12.943 3.711 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.332 12.769 1.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 50.166 15.362 2.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 54.051 15.061 0.389 1.00 0.00 H new ATOM 0 HH2 TRP A 7 51.975 16.359 0.849 1.00 0.00 H new ATOM 150 N LEU A 8 53.036 8.449 0.048 1.00 0.00 N ATOM 151 CA LEU A 8 52.944 8.602 -1.403 1.00 0.00 C ATOM 152 C LEU A 8 51.470 8.690 -1.819 1.00 0.00 C ATOM 153 O LEU A 8 50.933 9.785 -1.992 1.00 0.00 O ATOM 154 CB LEU A 8 53.669 7.437 -2.160 1.00 0.00 C ATOM 155 CG LEU A 8 54.061 6.288 -1.213 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.809 5.562 -0.712 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.932 5.289 -1.982 1.00 0.00 C ATOM 0 H LEU A 8 53.548 7.625 0.362 1.00 0.00 H new ATOM 0 HA LEU A 8 53.452 9.525 -1.681 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.017 7.053 -2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.563 7.824 -2.650 1.00 0.00 H new ATOM 0 HG LEU A 8 54.604 6.698 -0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.101 4.752 -0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.172 6.264 -0.175 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.262 5.152 -1.561 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.216 4.470 -1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.371 4.894 -2.829 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.829 5.791 -2.344 1.00 0.00 H new ATOM 169 N ARG A 9 50.825 7.532 -1.977 1.00 0.00 N ATOM 170 CA ARG A 9 49.415 7.477 -2.372 1.00 0.00 C ATOM 171 C ARG A 9 48.701 6.377 -1.595 1.00 0.00 C ATOM 172 O ARG A 9 47.631 5.919 -1.996 1.00 0.00 O ATOM 173 CB ARG A 9 49.303 7.198 -3.885 1.00 0.00 C ATOM 174 CG ARG A 9 49.623 8.473 -4.704 1.00 0.00 C ATOM 175 CD ARG A 9 48.358 9.322 -4.899 1.00 0.00 C ATOM 176 NE ARG A 9 47.441 8.632 -5.849 1.00 0.00 N ATOM 177 CZ ARG A 9 46.252 9.119 -6.079 1.00 0.00 C ATOM 178 NH1 ARG A 9 45.357 8.394 -6.693 1.00 0.00 N ATOM 179 NH2 ARG A 9 45.957 10.330 -5.695 1.00 0.00 N ATOM 0 H ARG A 9 51.257 6.619 -1.837 1.00 0.00 H new ATOM 0 HA ARG A 9 48.948 8.436 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.990 6.399 -4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.297 6.851 -4.122 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.385 9.059 -4.191 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.034 8.195 -5.674 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.859 9.477 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.623 10.307 -5.283 1.00 0.00 H new ATOM 0 HE ARG A 9 47.742 7.779 -6.320 1.00 0.00 H new ATOM 0 HH11 ARG A 9 45.587 7.447 -6.993 1.00 0.00 H new ATOM 0 HH12 ARG A 9 44.428 8.775 -6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.656 10.897 -5.215 1.00 0.00 H new ATOM 0 HH22 ARG A 9 45.028 10.710 -5.875 1.00 0.00 H new ATOM 193 N ARG A 10 49.290 5.960 -0.473 1.00 0.00 N ATOM 194 CA ARG A 10 48.681 4.919 0.353 1.00 0.00 C ATOM 195 C ARG A 10 47.198 5.236 0.561 1.00 0.00 C ATOM 196 O ARG A 10 46.347 4.813 -0.221 1.00 0.00 O ATOM 197 CB ARG A 10 49.408 4.825 1.715 1.00 0.00 C ATOM 198 CG ARG A 10 49.914 6.222 2.151 1.00 0.00 C ATOM 199 CD ARG A 10 50.026 6.288 3.681 1.00 0.00 C ATOM 200 NE ARG A 10 50.940 5.212 4.159 1.00 0.00 N ATOM 201 CZ ARG A 10 51.210 5.105 5.431 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.493 5.754 6.308 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.197 4.348 5.827 1.00 0.00 N ATOM 0 H ARG A 10 50.176 6.322 -0.120 1.00 0.00 H new ATOM 0 HA ARG A 10 48.773 3.958 -0.152 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.731 4.424 2.469 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.247 4.134 1.640 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.885 6.423 1.698 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.230 6.993 1.795 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.404 7.264 3.987 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.041 6.171 4.134 1.00 0.00 H new ATOM 0 HE ARG A 10 51.354 4.560 3.493 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.721 6.345 5.999 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.704 5.670 7.302 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.757 3.840 5.142 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.408 4.264 6.821 1.00 0.00 H new ATOM 217 N ILE A 11 46.905 5.999 1.607 1.00 0.00 N ATOM 218 CA ILE A 11 45.534 6.392 1.900 1.00 0.00 C ATOM 219 C ILE A 11 45.154 7.599 1.048 1.00 0.00 C ATOM 220 O ILE A 11 43.977 7.932 0.915 1.00 0.00 O ATOM 221 CB ILE A 11 45.380 6.757 3.391 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.914 7.124 3.684 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.296 7.940 3.723 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.674 7.198 5.196 1.00 0.00 C ATOM 0 H ILE A 11 47.598 6.357 2.265 1.00 0.00 H new ATOM 0 HA ILE A 11 44.878 5.553 1.671 1.00 0.00 H new ATOM 0 HB ILE A 11 45.661 5.904 4.008 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.673 8.082 3.224 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.251 6.382 3.240 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.188 8.199 4.776 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.332 7.666 3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.021 8.797 3.108 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.633 7.458 5.387 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.895 6.231 5.647 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.324 7.958 5.631 1.00 0.00 H new ATOM 236 N GLY A 12 46.160 8.246 0.458 1.00 0.00 N ATOM 237 CA GLY A 12 45.907 9.402 -0.384 1.00 0.00 C ATOM 238 C GLY A 12 44.951 9.064 -1.504 1.00 0.00 C ATOM 239 O GLY A 12 44.063 9.848 -1.838 1.00 0.00 O ATOM 0 H GLY A 12 47.143 7.989 0.549 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.494 10.211 0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.847 9.764 -0.801 1.00 0.00 H new ATOM 243 N LYS A 13 45.120 7.877 -2.074 1.00 0.00 N ATOM 244 CA LYS A 13 44.246 7.427 -3.149 1.00 0.00 C ATOM 245 C LYS A 13 42.784 7.586 -2.733 1.00 0.00 C ATOM 246 O LYS A 13 41.874 7.507 -3.559 1.00 0.00 O ATOM 247 CB LYS A 13 44.541 5.957 -3.462 1.00 0.00 C ATOM 248 CG LYS A 13 43.574 5.444 -4.533 1.00 0.00 C ATOM 249 CD LYS A 13 44.066 4.093 -5.068 1.00 0.00 C ATOM 250 CE LYS A 13 44.148 3.073 -3.924 1.00 0.00 C ATOM 251 NZ LYS A 13 44.167 1.696 -4.492 1.00 0.00 N ATOM 0 H LYS A 13 45.849 7.213 -1.812 1.00 0.00 H new ATOM 0 HA LYS A 13 44.427 8.031 -4.038 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.569 5.850 -3.808 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.445 5.358 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.574 5.337 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.502 6.165 -5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.389 3.731 -5.841 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.045 4.211 -5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.046 3.246 -3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.296 3.191 -3.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.223 1.002 -3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.298 1.535 -5.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.994 1.588 -5.114 1.00 0.00 H new ATOM 265 N GLY A 14 42.572 7.810 -1.434 1.00 0.00 N ATOM 266 CA GLY A 14 41.232 7.980 -0.885 1.00 0.00 C ATOM 267 C GLY A 14 40.901 9.434 -0.597 1.00 0.00 C ATOM 268 O GLY A 14 39.788 9.884 -0.869 1.00 0.00 O ATOM 0 H GLY A 14 43.319 7.878 -0.742 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.502 7.577 -1.587 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.144 7.402 0.035 1.00 0.00 H new ATOM 272 N VAL A 15 41.865 10.176 -0.033 1.00 0.00 N ATOM 273 CA VAL A 15 41.648 11.594 0.300 1.00 0.00 C ATOM 274 C VAL A 15 42.375 12.510 -0.685 1.00 0.00 C ATOM 275 O VAL A 15 41.845 13.545 -1.087 1.00 0.00 O ATOM 276 CB VAL A 15 42.141 11.908 1.730 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.225 11.221 2.746 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.570 11.394 1.918 1.00 0.00 C ATOM 0 H VAL A 15 42.793 9.824 0.201 1.00 0.00 H new ATOM 0 HA VAL A 15 40.575 11.777 0.237 1.00 0.00 H new ATOM 0 HB VAL A 15 42.123 12.987 1.882 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.571 11.442 3.756 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.206 11.588 2.624 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.244 10.143 2.583 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.908 11.620 2.929 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.592 10.316 1.761 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.229 11.879 1.198 1.00 0.00 H new ATOM 288 N LYS A 16 43.590 12.130 -1.065 1.00 0.00 N ATOM 289 CA LYS A 16 44.373 12.934 -1.997 1.00 0.00 C ATOM 290 C LYS A 16 43.768 12.894 -3.398 1.00 0.00 C ATOM 291 O LYS A 16 43.923 13.834 -4.177 1.00 0.00 O ATOM 292 CB LYS A 16 45.814 12.419 -2.047 1.00 0.00 C ATOM 293 CG LYS A 16 46.646 13.320 -2.961 1.00 0.00 C ATOM 294 CD LYS A 16 48.127 12.958 -2.826 1.00 0.00 C ATOM 295 CE LYS A 16 48.958 13.848 -3.752 1.00 0.00 C ATOM 296 NZ LYS A 16 48.959 15.243 -3.228 1.00 0.00 N ATOM 0 H LYS A 16 44.051 11.278 -0.746 1.00 0.00 H new ATOM 0 HA LYS A 16 44.364 13.966 -1.645 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.242 12.406 -1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.832 11.393 -2.415 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.325 13.202 -3.996 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.491 14.366 -2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.451 13.087 -1.793 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.280 11.909 -3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.979 13.471 -3.817 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.546 13.827 -4.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.712 15.788 -3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.039 15.687 -3.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.127 15.228 -2.202 1.00 0.00 H new ATOM 310 N ILE A 17 43.088 11.799 -3.716 1.00 0.00 N ATOM 311 CA ILE A 17 42.474 11.648 -5.032 1.00 0.00 C ATOM 312 C ILE A 17 41.640 12.878 -5.391 1.00 0.00 C ATOM 313 O ILE A 17 41.365 13.127 -6.564 1.00 0.00 O ATOM 314 CB ILE A 17 41.575 10.397 -5.080 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.081 10.174 -6.518 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.379 10.577 -4.136 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.353 8.829 -6.623 1.00 0.00 C ATOM 0 H ILE A 17 42.948 11.008 -3.088 1.00 0.00 H new ATOM 0 HA ILE A 17 43.281 11.538 -5.756 1.00 0.00 H new ATOM 0 HB ILE A 17 42.149 9.528 -4.759 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.411 10.983 -6.810 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.925 10.194 -7.208 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.748 9.689 -4.175 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.738 10.722 -3.117 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.800 11.448 -4.444 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.007 8.681 -7.646 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.035 8.024 -6.351 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.498 8.824 -5.947 1.00 0.00 H new ATOM 329 N ILE A 18 41.241 13.649 -4.378 1.00 0.00 N ATOM 330 CA ILE A 18 40.440 14.854 -4.614 1.00 0.00 C ATOM 331 C ILE A 18 40.627 15.854 -3.475 1.00 0.00 C ATOM 332 O ILE A 18 40.835 17.043 -3.713 1.00 0.00 O ATOM 333 CB ILE A 18 38.938 14.494 -4.740 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.086 15.759 -4.987 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.459 13.808 -3.453 1.00 0.00 C ATOM 336 CD1 ILE A 18 38.546 16.488 -6.264 1.00 0.00 C ATOM 0 H ILE A 18 41.455 13.465 -3.398 1.00 0.00 H new ATOM 0 HA ILE A 18 40.779 15.305 -5.546 1.00 0.00 H new ATOM 0 HB ILE A 18 38.820 13.820 -5.588 1.00 0.00 H new ATOM 0 HG12 ILE A 18 37.035 15.483 -5.079 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.166 16.429 -4.131 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.402 13.557 -3.546 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.036 12.897 -3.290 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.598 14.482 -2.608 1.00 0.00 H new ATOM 0 HD11 ILE A 18 37.932 17.375 -6.418 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.590 16.783 -6.158 1.00 0.00 H new ATOM 0 HD13 ILE A 18 38.442 15.822 -7.121 1.00 0.00 H new ATOM 348 N GLY A 19 40.554 15.369 -2.238 1.00 0.00 N ATOM 349 CA GLY A 19 40.717 16.235 -1.082 1.00 0.00 C ATOM 350 C GLY A 19 40.239 15.576 0.196 1.00 0.00 C ATOM 351 O GLY A 19 40.735 15.874 1.283 1.00 0.00 O ATOM 0 H GLY A 19 40.384 14.388 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 19 41.768 16.507 -0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.163 17.160 -1.242 1.00 0.00 H new ATOM 355 N GLY A 20 39.270 14.673 0.067 1.00 0.00 N ATOM 356 CA GLY A 20 38.728 13.975 1.222 1.00 0.00 C ATOM 357 C GLY A 20 37.714 14.817 1.972 1.00 0.00 C ATOM 358 O GLY A 20 36.601 14.367 2.246 1.00 0.00 O ATOM 0 H GLY A 20 38.848 14.411 -0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 20 38.258 13.047 0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 20 39.541 13.702 1.895 1.00 0.00 H new ATOM 362 N ALA A 21 38.100 16.043 2.307 1.00 0.00 N ATOM 363 CA ALA A 21 37.211 16.943 3.031 1.00 0.00 C ATOM 364 C ALA A 21 35.854 17.029 2.340 1.00 0.00 C ATOM 365 O ALA A 21 34.811 16.919 2.985 1.00 0.00 O ATOM 366 CB ALA A 21 37.836 18.328 3.116 1.00 0.00 C ATOM 0 H ALA A 21 39.017 16.434 2.090 1.00 0.00 H new ATOM 0 HA ALA A 21 37.064 16.550 4.037 1.00 0.00 H new ATOM 0 HB1 ALA A 21 37.167 18.996 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.790 18.265 3.640 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.000 18.716 2.110 1.00 0.00 H new ATOM 372 N ALA A 22 35.875 17.226 1.026 1.00 0.00 N ATOM 373 CA ALA A 22 34.639 17.326 0.256 1.00 0.00 C ATOM 374 C ALA A 22 34.008 15.949 0.077 1.00 0.00 C ATOM 375 O ALA A 22 32.785 15.809 0.098 1.00 0.00 O ATOM 376 CB ALA A 22 34.930 17.941 -1.105 1.00 0.00 C ATOM 0 H ALA A 22 36.728 17.319 0.474 1.00 0.00 H new ATOM 0 HA ALA A 22 33.939 17.962 0.799 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.005 18.014 -1.677 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.353 18.936 -0.971 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.641 17.314 -1.643 1.00 0.00 H new ATOM 382 N LEU A 23 34.850 14.934 -0.101 1.00 0.00 N ATOM 383 CA LEU A 23 34.367 13.567 -0.285 1.00 0.00 C ATOM 384 C LEU A 23 34.016 12.938 1.062 1.00 0.00 C ATOM 385 O LEU A 23 34.501 11.858 1.399 1.00 0.00 O ATOM 386 CB LEU A 23 35.447 12.723 -0.984 1.00 0.00 C ATOM 387 CG LEU A 23 34.846 11.393 -1.504 1.00 0.00 C ATOM 388 CD1 LEU A 23 34.198 11.592 -2.885 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.953 10.338 -1.632 1.00 0.00 C ATOM 0 H LEU A 23 35.865 15.031 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 23 33.470 13.595 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.875 13.285 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.260 12.514 -0.289 1.00 0.00 H new ATOM 0 HG LEU A 23 34.088 11.062 -0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 23 33.782 10.646 -3.232 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.402 12.332 -2.810 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.950 11.939 -3.593 1.00 0.00 H new ATOM 0 HD21 LEU A 23 35.525 9.405 -1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.711 10.689 -2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.410 10.170 -0.657 1.00 0.00 H new ATOM 401 N ASP A 24 33.171 13.623 1.828 1.00 0.00 N ATOM 402 CA ASP A 24 32.763 13.123 3.137 1.00 0.00 C ATOM 403 C ASP A 24 31.514 13.853 3.622 1.00 0.00 C ATOM 404 O ASP A 24 30.471 13.239 3.844 1.00 0.00 O ATOM 405 CB ASP A 24 33.894 13.318 4.148 1.00 0.00 C ATOM 406 CG ASP A 24 33.530 12.625 5.462 1.00 0.00 C ATOM 407 OD1 ASP A 24 32.713 13.167 6.188 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.074 11.564 5.719 1.00 0.00 O ATOM 0 H ASP A 24 32.758 14.519 1.567 1.00 0.00 H new ATOM 0 HA ASP A 24 32.538 12.060 3.045 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.823 12.907 3.753 1.00 0.00 H new ATOM 0 HB3 ASP A 24 34.063 14.381 4.320 1.00 0.00 H new ATOM 413 N HIS A 25 31.629 15.168 3.783 1.00 0.00 N ATOM 414 CA HIS A 25 30.500 15.971 4.242 1.00 0.00 C ATOM 415 C HIS A 25 29.902 15.376 5.513 1.00 0.00 C ATOM 416 O HIS A 25 28.725 15.016 5.548 1.00 0.00 O ATOM 417 CB HIS A 25 29.429 16.034 3.151 1.00 0.00 C ATOM 418 CG HIS A 25 28.306 16.926 3.600 1.00 0.00 C ATOM 419 ND1 HIS A 25 28.360 17.643 4.785 1.00 0.00 N ATOM 420 CD2 HIS A 25 27.093 17.228 3.033 1.00 0.00 C ATOM 421 CE1 HIS A 25 27.210 18.335 4.892 1.00 0.00 C ATOM 422 NE2 HIS A 25 26.403 18.119 3.851 1.00 0.00 N ATOM 0 H HIS A 25 32.483 15.696 3.605 1.00 0.00 H new ATOM 0 HA HIS A 25 30.857 16.978 4.460 1.00 0.00 H new ATOM 0 HB2 HIS A 25 29.861 16.413 2.225 1.00 0.00 H new ATOM 0 HB3 HIS A 25 29.051 15.034 2.940 1.00 0.00 H new ATOM 0 HD2 HIS A 25 26.729 16.835 2.095 1.00 0.00 H new ATOM 0 HE1 HIS A 25 26.970 18.986 5.720 1.00 0.00 H new ATOM 0 HE2 HIS A 25 25.479 18.520 3.689 1.00 0.00 H new ATOM 430 N LEU A 26 30.721 15.275 6.556 1.00 0.00 N ATOM 431 CA LEU A 26 30.262 14.721 7.824 1.00 0.00 C ATOM 432 C LEU A 26 29.120 15.572 8.385 1.00 0.00 C ATOM 433 O LEU A 26 29.072 16.783 8.171 1.00 0.00 O ATOM 434 CB LEU A 26 31.441 14.673 8.820 1.00 0.00 C ATOM 435 CG LEU A 26 31.240 13.582 9.899 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.851 13.711 10.540 1.00 0.00 C ATOM 437 CD2 LEU A 26 31.419 12.165 9.300 1.00 0.00 C ATOM 0 H LEU A 26 31.698 15.567 6.548 1.00 0.00 H new ATOM 0 HA LEU A 26 29.890 13.709 7.665 1.00 0.00 H new ATOM 0 HB2 LEU A 26 32.367 14.481 8.278 1.00 0.00 H new ATOM 0 HB3 LEU A 26 31.549 15.645 9.302 1.00 0.00 H new ATOM 0 HG LEU A 26 32.000 13.727 10.667 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.726 12.936 11.297 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.755 14.692 11.006 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.085 13.597 9.774 1.00 0.00 H new ATOM 0 HD21 LEU A 26 31.272 11.419 10.081 1.00 0.00 H new ATOM 0 HD22 LEU A 26 30.687 12.010 8.507 1.00 0.00 H new ATOM 0 HD23 LEU A 26 32.424 12.068 8.890 1.00 0.00 H new TER 449 LEU A 26