USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -1.54 X(o=-1.5,f=-1.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 169:sc= -0.011 (180deg=-0.157) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot -44:sc= 0.818 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0776) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.071 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 66.352 54.595 11.455 1.00 0.00 N ATOM 30 CA LEU A 3 66.794 53.830 10.305 1.00 0.00 C ATOM 31 C LEU A 3 66.150 52.448 10.269 1.00 0.00 C ATOM 32 O LEU A 3 65.867 51.930 9.191 1.00 0.00 O ATOM 33 CB LEU A 3 68.317 53.700 10.358 1.00 0.00 C ATOM 34 CG LEU A 3 69.036 55.056 10.369 1.00 0.00 C ATOM 35 CD1 LEU A 3 70.543 54.817 10.482 1.00 0.00 C ATOM 36 CD2 LEU A 3 68.751 55.857 9.096 1.00 0.00 C ATOM 0 HA LEU A 3 66.491 54.353 9.398 1.00 0.00 H new ATOM 0 HB2 LEU A 3 68.597 53.139 11.250 1.00 0.00 H new ATOM 0 HB3 LEU A 3 68.657 53.122 9.498 1.00 0.00 H new ATOM 0 HG LEU A 3 68.669 55.630 11.220 1.00 0.00 H new ATOM 0 HD11 LEU A 3 71.064 55.775 10.491 1.00 0.00 H new ATOM 0 HD12 LEU A 3 70.758 54.279 11.405 1.00 0.00 H new ATOM 0 HD13 LEU A 3 70.883 54.227 9.631 1.00 0.00 H new ATOM 0 HD21 LEU A 3 69.277 56.811 9.141 1.00 0.00 H new ATOM 0 HD22 LEU A 3 69.093 55.294 8.228 1.00 0.00 H new ATOM 0 HD23 LEU A 3 67.679 56.037 9.012 1.00 0.00 H new ATOM 48 N ASP A 4 65.916 51.857 11.445 1.00 0.00 N ATOM 49 CA ASP A 4 65.218 50.594 11.578 1.00 0.00 C ATOM 50 C ASP A 4 63.730 50.878 11.730 1.00 0.00 C ATOM 51 O ASP A 4 62.904 49.987 11.545 1.00 0.00 O ATOM 52 CB ASP A 4 65.760 49.858 12.805 1.00 0.00 C ATOM 53 CG ASP A 4 65.130 48.478 12.961 1.00 0.00 C ATOM 54 OD1 ASP A 4 64.396 48.255 13.921 1.00 0.00 O ATOM 55 OD2 ASP A 4 65.441 47.570 11.992 1.00 0.00 O ATOM 0 H ASP A 4 66.213 52.255 12.336 1.00 0.00 H new ATOM 0 HA ASP A 4 65.371 49.968 10.699 1.00 0.00 H new ATOM 0 HB2 ASP A 4 66.842 49.756 12.719 1.00 0.00 H new ATOM 0 HB3 ASP A 4 65.565 50.450 13.699 1.00 0.00 H new ATOM 61 N THR A 5 63.396 52.125 12.081 1.00 0.00 N ATOM 62 CA THR A 5 62.032 52.510 12.365 1.00 0.00 C ATOM 63 C THR A 5 61.211 52.501 11.080 1.00 0.00 C ATOM 64 O THR A 5 60.179 51.839 11.012 1.00 0.00 O ATOM 65 CB THR A 5 62.006 53.880 13.046 1.00 0.00 C ATOM 66 OG1 THR A 5 62.782 53.826 14.224 1.00 0.00 O ATOM 67 CG2 THR A 5 60.576 54.281 13.412 1.00 0.00 C ATOM 0 H THR A 5 64.070 52.885 12.173 1.00 0.00 H new ATOM 0 HA THR A 5 61.584 51.791 13.051 1.00 0.00 H new ATOM 0 HB THR A 5 62.411 54.619 12.354 1.00 0.00 H new ATOM 0 HG1 THR A 5 62.770 54.702 14.664 1.00 0.00 H new ATOM 0 HG21 THR A 5 60.584 55.258 13.895 1.00 0.00 H new ATOM 0 HG22 THR A 5 59.969 54.328 12.508 1.00 0.00 H new ATOM 0 HG23 THR A 5 60.155 53.543 14.094 1.00 0.00 H new ATOM 75 N LEU A 6 61.682 53.225 10.059 1.00 0.00 N ATOM 76 CA LEU A 6 61.041 53.251 8.755 1.00 0.00 C ATOM 77 C LEU A 6 60.986 51.850 8.148 1.00 0.00 C ATOM 78 O LEU A 6 60.014 51.508 7.478 1.00 0.00 O ATOM 79 CB LEU A 6 61.751 54.263 7.846 1.00 0.00 C ATOM 80 CG LEU A 6 63.207 53.900 7.513 1.00 0.00 C ATOM 81 CD1 LEU A 6 63.303 53.130 6.192 1.00 0.00 C ATOM 82 CD2 LEU A 6 64.028 55.183 7.368 1.00 0.00 C ATOM 0 H LEU A 6 62.518 53.806 10.121 1.00 0.00 H new ATOM 0 HA LEU A 6 60.007 53.579 8.865 1.00 0.00 H new ATOM 0 HB2 LEU A 6 61.190 54.355 6.916 1.00 0.00 H new ATOM 0 HB3 LEU A 6 61.733 55.241 8.327 1.00 0.00 H new ATOM 0 HG LEU A 6 63.587 53.275 8.321 1.00 0.00 H new ATOM 0 HD11 LEU A 6 64.346 52.889 5.986 1.00 0.00 H new ATOM 0 HD12 LEU A 6 62.725 52.209 6.265 1.00 0.00 H new ATOM 0 HD13 LEU A 6 62.906 53.744 5.383 1.00 0.00 H new ATOM 0 HD21 LEU A 6 65.061 54.929 7.132 1.00 0.00 H new ATOM 0 HD22 LEU A 6 63.612 55.793 6.566 1.00 0.00 H new ATOM 0 HD23 LEU A 6 63.997 55.743 8.303 1.00 0.00 H new ATOM 94 N LYS A 7 62.016 51.036 8.405 1.00 0.00 N ATOM 95 CA LYS A 7 62.099 49.668 7.934 1.00 0.00 C ATOM 96 C LYS A 7 60.993 48.814 8.549 1.00 0.00 C ATOM 97 O LYS A 7 60.375 48.013 7.851 1.00 0.00 O ATOM 98 CB LYS A 7 63.482 49.128 8.280 1.00 0.00 C ATOM 99 CG LYS A 7 63.667 47.717 7.732 1.00 0.00 C ATOM 100 CD LYS A 7 65.112 47.300 7.984 1.00 0.00 C ATOM 101 CE LYS A 7 65.346 45.870 7.497 1.00 0.00 C ATOM 102 NZ LYS A 7 66.734 45.445 7.736 1.00 0.00 N ATOM 0 H LYS A 7 62.824 51.324 8.957 1.00 0.00 H new ATOM 0 HA LYS A 7 61.957 49.634 6.854 1.00 0.00 H new ATOM 0 HB2 LYS A 7 64.247 49.786 7.868 1.00 0.00 H new ATOM 0 HB3 LYS A 7 63.615 49.123 9.362 1.00 0.00 H new ATOM 0 HG2 LYS A 7 62.980 47.025 8.220 1.00 0.00 H new ATOM 0 HG3 LYS A 7 63.443 47.690 6.666 1.00 0.00 H new ATOM 0 HD2 LYS A 7 65.789 47.982 7.469 1.00 0.00 H new ATOM 0 HD3 LYS A 7 65.337 47.370 9.048 1.00 0.00 H new ATOM 0 HE2 LYS A 7 64.663 45.193 8.009 1.00 0.00 H new ATOM 0 HE3 LYS A 7 65.121 45.805 6.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 66.862 44.471 7.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 67.383 46.078 7.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 66.939 45.485 8.755 1.00 0.00 H new ATOM 116 N GLN A 8 60.746 48.989 9.853 1.00 0.00 N ATOM 117 CA GLN A 8 59.738 48.244 10.588 1.00 0.00 C ATOM 118 C GLN A 8 58.368 48.416 9.938 1.00 0.00 C ATOM 119 O GLN A 8 57.728 47.430 9.578 1.00 0.00 O ATOM 120 CB GLN A 8 59.749 48.713 12.048 1.00 0.00 C ATOM 121 CG GLN A 8 58.868 47.852 12.955 1.00 0.00 C ATOM 122 CD GLN A 8 57.379 48.123 12.754 1.00 0.00 C ATOM 123 OE1 GLN A 8 56.934 49.263 12.869 1.00 0.00 O ATOM 124 NE2 GLN A 8 56.607 47.074 12.459 1.00 0.00 N ATOM 0 H GLN A 8 61.252 49.663 10.427 1.00 0.00 H new ATOM 0 HA GLN A 8 59.963 47.178 10.565 1.00 0.00 H new ATOM 0 HB2 GLN A 8 60.773 48.697 12.422 1.00 0.00 H new ATOM 0 HB3 GLN A 8 59.409 49.748 12.095 1.00 0.00 H new ATOM 0 HG2 GLN A 8 59.072 46.799 12.760 1.00 0.00 H new ATOM 0 HG3 GLN A 8 59.131 48.040 13.996 1.00 0.00 H new ATOM 0 HE21 GLN A 8 57.020 46.145 12.373 1.00 0.00 H new ATOM 0 HE22 GLN A 8 55.605 47.202 12.319 1.00 0.00 H new ATOM 133 N PHE A 9 57.925 49.667 9.785 1.00 0.00 N ATOM 134 CA PHE A 9 56.640 49.981 9.182 1.00 0.00 C ATOM 135 C PHE A 9 56.632 49.666 7.689 1.00 0.00 C ATOM 136 O PHE A 9 55.592 49.285 7.155 1.00 0.00 O ATOM 137 CB PHE A 9 56.298 51.451 9.431 1.00 0.00 C ATOM 138 CG PHE A 9 56.098 51.788 10.893 1.00 0.00 C ATOM 139 CD1 PHE A 9 54.945 51.343 11.561 1.00 0.00 C ATOM 140 CD2 PHE A 9 57.066 52.529 11.589 1.00 0.00 C ATOM 141 CE1 PHE A 9 54.768 51.627 12.923 1.00 0.00 C ATOM 142 CE2 PHE A 9 56.891 52.808 12.953 1.00 0.00 C ATOM 143 CZ PHE A 9 55.743 52.356 13.621 1.00 0.00 C ATOM 0 H PHE A 9 58.454 50.488 10.079 1.00 0.00 H new ATOM 0 HA PHE A 9 55.879 49.355 9.648 1.00 0.00 H new ATOM 0 HB2 PHE A 9 57.097 52.074 9.029 1.00 0.00 H new ATOM 0 HB3 PHE A 9 55.391 51.702 8.882 1.00 0.00 H new ATOM 0 HD1 PHE A 9 54.194 50.782 11.025 1.00 0.00 H new ATOM 0 HD2 PHE A 9 57.946 52.885 11.074 1.00 0.00 H new ATOM 0 HE1 PHE A 9 53.881 51.284 13.435 1.00 0.00 H new ATOM 0 HE2 PHE A 9 57.641 53.371 13.489 1.00 0.00 H new ATOM 0 HZ PHE A 9 55.610 52.569 14.671 1.00 0.00 H new ATOM 153 N ALA A 10 57.780 49.802 7.017 1.00 0.00 N ATOM 154 CA ALA A 10 57.894 49.423 5.619 1.00 0.00 C ATOM 155 C ALA A 10 57.732 47.911 5.481 1.00 0.00 C ATOM 156 O ALA A 10 57.004 47.446 4.607 1.00 0.00 O ATOM 157 CB ALA A 10 59.233 49.890 5.052 1.00 0.00 C ATOM 0 H ALA A 10 58.639 50.172 7.425 1.00 0.00 H new ATOM 0 HA ALA A 10 57.103 49.907 5.047 1.00 0.00 H new ATOM 0 HB1 ALA A 10 59.305 49.600 4.004 1.00 0.00 H new ATOM 0 HB2 ALA A 10 59.304 50.975 5.134 1.00 0.00 H new ATOM 0 HB3 ALA A 10 60.046 49.430 5.613 1.00 0.00 H new ATOM 163 N LYS A 11 58.376 47.151 6.376 1.00 0.00 N ATOM 164 CA LYS A 11 58.146 45.721 6.513 1.00 0.00 C ATOM 165 C LYS A 11 56.926 45.516 7.409 1.00 0.00 C ATOM 166 O LYS A 11 56.996 44.833 8.429 1.00 0.00 O ATOM 167 CB LYS A 11 59.396 45.045 7.087 1.00 0.00 C ATOM 168 CG LYS A 11 60.586 45.212 6.136 1.00 0.00 C ATOM 169 CD LYS A 11 61.873 44.626 6.725 1.00 0.00 C ATOM 170 CE LYS A 11 61.807 43.104 6.856 1.00 0.00 C ATOM 171 NZ LYS A 11 63.094 42.559 7.317 1.00 0.00 N ATOM 0 H LYS A 11 59.072 47.519 7.024 1.00 0.00 H new ATOM 0 HA LYS A 11 57.950 45.265 5.543 1.00 0.00 H new ATOM 0 HB2 LYS A 11 59.636 45.478 8.058 1.00 0.00 H new ATOM 0 HB3 LYS A 11 59.200 43.985 7.250 1.00 0.00 H new ATOM 0 HG2 LYS A 11 60.365 44.722 5.188 1.00 0.00 H new ATOM 0 HG3 LYS A 11 60.734 46.270 5.921 1.00 0.00 H new ATOM 0 HD2 LYS A 11 62.717 44.898 6.092 1.00 0.00 H new ATOM 0 HD3 LYS A 11 62.055 45.066 7.706 1.00 0.00 H new ATOM 0 HE2 LYS A 11 61.019 42.829 7.558 1.00 0.00 H new ATOM 0 HE3 LYS A 11 61.545 42.663 5.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 63.024 41.525 7.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 63.839 42.803 6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 63.330 42.964 8.246 1.00 0.00 H new ATOM 185 N GLY A 12 55.815 46.155 7.028 1.00 0.00 N ATOM 186 CA GLY A 12 54.611 46.261 7.829 1.00 0.00 C ATOM 187 C GLY A 12 53.408 46.748 7.035 1.00 0.00 C ATOM 188 O GLY A 12 52.389 46.064 6.967 1.00 0.00 O ATOM 0 H GLY A 12 55.736 46.624 6.125 1.00 0.00 H new ATOM 0 HA2 GLY A 12 54.383 45.287 8.262 1.00 0.00 H new ATOM 0 HA3 GLY A 12 54.792 46.944 8.659 1.00 0.00 H new ATOM 192 N VAL A 13 53.582 47.886 6.347 1.00 0.00 N ATOM 193 CA VAL A 13 52.857 48.140 5.119 1.00 0.00 C ATOM 194 C VAL A 13 53.372 47.169 4.052 1.00 0.00 C ATOM 195 O VAL A 13 52.917 47.195 2.911 1.00 0.00 O ATOM 196 CB VAL A 13 53.078 49.604 4.714 1.00 0.00 C ATOM 197 CG1 VAL A 13 54.320 49.794 3.840 1.00 0.00 C ATOM 198 CG2 VAL A 13 51.851 50.156 3.987 1.00 0.00 C ATOM 0 H VAL A 13 54.217 48.633 6.628 1.00 0.00 H new ATOM 0 HA VAL A 13 51.786 47.982 5.242 1.00 0.00 H new ATOM 0 HB VAL A 13 53.237 50.158 5.639 1.00 0.00 H new ATOM 0 HG11 VAL A 13 54.427 50.848 3.584 1.00 0.00 H new ATOM 0 HG12 VAL A 13 55.203 49.462 4.386 1.00 0.00 H new ATOM 0 HG13 VAL A 13 54.216 49.208 2.927 1.00 0.00 H new ATOM 0 HG21 VAL A 13 52.029 51.195 3.709 1.00 0.00 H new ATOM 0 HG22 VAL A 13 51.665 49.567 3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 13 50.983 50.100 4.644 1.00 0.00 H new ATOM 208 N GLY A 14 54.331 46.320 4.445 1.00 0.00 N ATOM 209 CA GLY A 14 54.948 45.303 3.628 1.00 0.00 C ATOM 210 C GLY A 14 54.447 43.941 4.093 1.00 0.00 C ATOM 211 O GLY A 14 54.540 42.976 3.344 1.00 0.00 O ATOM 0 H GLY A 14 54.707 46.337 5.393 1.00 0.00 H new ATOM 0 HA2 GLY A 14 54.701 45.459 2.578 1.00 0.00 H new ATOM 0 HA3 GLY A 14 56.033 45.356 3.712 1.00 0.00 H new ATOM 215 N LYS A 15 53.894 43.877 5.313 1.00 0.00 N ATOM 216 CA LYS A 15 53.149 42.736 5.818 1.00 0.00 C ATOM 217 C LYS A 15 51.673 42.882 5.458 1.00 0.00 C ATOM 218 O LYS A 15 50.945 41.893 5.432 1.00 0.00 O ATOM 219 CB LYS A 15 53.318 42.625 7.332 1.00 0.00 C ATOM 220 CG LYS A 15 54.780 42.403 7.730 1.00 0.00 C ATOM 221 CD LYS A 15 55.310 41.087 7.156 1.00 0.00 C ATOM 222 CE LYS A 15 56.769 40.855 7.559 1.00 0.00 C ATOM 223 NZ LYS A 15 56.916 40.681 9.014 1.00 0.00 N ATOM 0 H LYS A 15 53.959 44.641 5.985 1.00 0.00 H new ATOM 0 HA LYS A 15 53.536 41.826 5.359 1.00 0.00 H new ATOM 0 HB2 LYS A 15 52.947 43.534 7.806 1.00 0.00 H new ATOM 0 HB3 LYS A 15 52.711 41.800 7.705 1.00 0.00 H new ATOM 0 HG2 LYS A 15 55.389 43.232 7.370 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.867 42.392 8.816 1.00 0.00 H new ATOM 0 HD2 LYS A 15 54.696 40.259 7.511 1.00 0.00 H new ATOM 0 HD3 LYS A 15 55.228 41.102 6.069 1.00 0.00 H new ATOM 0 HE2 LYS A 15 57.151 39.972 7.047 1.00 0.00 H new ATOM 0 HE3 LYS A 15 57.375 41.700 7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 57.876 40.344 9.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 56.754 41.591 9.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 56.221 39.985 9.352 1.00 0.00 H new ATOM 237 N ASP A 16 51.239 44.110 5.155 1.00 0.00 N ATOM 238 CA ASP A 16 49.943 44.365 4.553 1.00 0.00 C ATOM 239 C ASP A 16 49.984 43.961 3.079 1.00 0.00 C ATOM 240 O ASP A 16 48.966 43.557 2.519 1.00 0.00 O ATOM 241 CB ASP A 16 49.607 45.850 4.704 1.00 0.00 C ATOM 242 CG ASP A 16 48.219 46.175 4.163 1.00 0.00 C ATOM 243 OD1 ASP A 16 47.258 46.167 4.929 1.00 0.00 O ATOM 244 OD2 ASP A 16 48.150 46.470 2.832 1.00 0.00 O ATOM 0 H ASP A 16 51.786 44.954 5.325 1.00 0.00 H new ATOM 0 HA ASP A 16 49.170 43.779 5.051 1.00 0.00 H new ATOM 0 HB2 ASP A 16 49.662 46.130 5.756 1.00 0.00 H new ATOM 0 HB3 ASP A 16 50.351 46.446 4.177 1.00 0.00 H new ATOM 250 N LEU A 17 51.163 44.077 2.457 1.00 0.00 N ATOM 251 CA LEU A 17 51.394 43.703 1.079 1.00 0.00 C ATOM 252 C LEU A 17 51.828 42.253 1.038 1.00 0.00 C ATOM 253 O LEU A 17 51.343 41.499 0.196 1.00 0.00 O ATOM 254 CB LEU A 17 52.489 44.577 0.473 1.00 0.00 C ATOM 255 CG LEU A 17 52.056 46.038 0.300 1.00 0.00 C ATOM 256 CD1 LEU A 17 53.271 46.875 -0.104 1.00 0.00 C ATOM 257 CD2 LEU A 17 50.979 46.181 -0.778 1.00 0.00 C ATOM 0 H LEU A 17 51.995 44.443 2.919 1.00 0.00 H new ATOM 0 HA LEU A 17 50.478 43.840 0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.373 44.538 1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 17 52.777 44.171 -0.497 1.00 0.00 H new ATOM 0 HG LEU A 17 51.643 46.384 1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 17 52.971 47.915 -0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.033 46.808 0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 17 53.676 46.499 -1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 17 50.696 47.229 -0.873 1.00 0.00 H new ATOM 0 HD22 LEU A 17 51.368 45.822 -1.731 1.00 0.00 H new ATOM 0 HD23 LEU A 17 50.104 45.593 -0.499 1.00 0.00 H new ATOM 269 N VAL A 18 52.731 41.856 1.946 1.00 0.00 N ATOM 270 CA VAL A 18 53.072 40.443 2.004 1.00 0.00 C ATOM 271 C VAL A 18 51.859 39.660 2.504 1.00 0.00 C ATOM 272 O VAL A 18 51.677 38.500 2.138 1.00 0.00 O ATOM 273 CB VAL A 18 54.336 40.204 2.838 1.00 0.00 C ATOM 274 CG1 VAL A 18 54.466 38.740 3.247 1.00 0.00 C ATOM 275 CG2 VAL A 18 55.572 40.591 2.021 1.00 0.00 C ATOM 0 H VAL A 18 53.211 42.461 2.613 1.00 0.00 H new ATOM 0 HA VAL A 18 53.317 40.079 1.006 1.00 0.00 H new ATOM 0 HB VAL A 18 54.261 40.816 3.737 1.00 0.00 H new ATOM 0 HG11 VAL A 18 55.373 38.606 3.837 1.00 0.00 H new ATOM 0 HG12 VAL A 18 53.600 38.450 3.842 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.518 38.116 2.355 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.469 40.420 2.616 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.615 39.984 1.117 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.513 41.645 1.748 1.00 0.00 H new ATOM 285 N LYS A 19 51.003 40.316 3.296 1.00 0.00 N ATOM 286 CA LYS A 19 49.732 39.755 3.728 1.00 0.00 C ATOM 287 C LYS A 19 48.790 39.637 2.533 1.00 0.00 C ATOM 288 O LYS A 19 48.076 38.645 2.397 1.00 0.00 O ATOM 289 CB LYS A 19 49.133 40.651 4.816 1.00 0.00 C ATOM 290 CG LYS A 19 47.809 40.112 5.372 1.00 0.00 C ATOM 291 CD LYS A 19 46.632 40.378 4.428 1.00 0.00 C ATOM 292 CE LYS A 19 45.326 39.917 5.080 1.00 0.00 C ATOM 293 NZ LYS A 19 44.162 40.201 4.224 1.00 0.00 N ATOM 0 H LYS A 19 51.180 41.255 3.653 1.00 0.00 H new ATOM 0 HA LYS A 19 49.882 38.757 4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 19 49.849 40.752 5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 19 48.971 41.649 4.409 1.00 0.00 H new ATOM 0 HG2 LYS A 19 47.899 39.039 5.544 1.00 0.00 H new ATOM 0 HG3 LYS A 19 47.608 40.574 6.339 1.00 0.00 H new ATOM 0 HD2 LYS A 19 46.576 41.441 4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 19 46.784 39.851 3.486 1.00 0.00 H new ATOM 0 HE2 LYS A 19 45.377 38.847 5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 19 45.202 40.417 6.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 43.295 39.875 4.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 44.099 41.225 4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 44.269 39.704 3.317 1.00 0.00 H new ATOM 307 N GLY A 20 48.810 40.652 1.664 1.00 0.00 N ATOM 308 CA GLY A 20 48.003 40.704 0.460 1.00 0.00 C ATOM 309 C GLY A 20 48.519 39.701 -0.563 1.00 0.00 C ATOM 310 O GLY A 20 47.731 39.012 -1.206 1.00 0.00 O ATOM 0 H GLY A 20 49.403 41.473 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 20 46.963 40.486 0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 20 48.029 41.709 0.039 1.00 0.00 H new ATOM 314 N ALA A 21 49.847 39.599 -0.688 1.00 0.00 N ATOM 315 CA ALA A 21 50.470 38.555 -1.480 1.00 0.00 C ATOM 316 C ALA A 21 50.159 37.189 -0.877 1.00 0.00 C ATOM 317 O ALA A 21 50.034 36.208 -1.608 1.00 0.00 O ATOM 318 CB ALA A 21 51.979 38.788 -1.550 1.00 0.00 C ATOM 0 H ALA A 21 50.508 40.236 -0.244 1.00 0.00 H new ATOM 0 HA ALA A 21 50.069 38.582 -2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 21 52.441 38.001 -2.146 1.00 0.00 H new ATOM 0 HB2 ALA A 21 52.177 39.756 -2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 21 52.396 38.774 -0.543 1.00 0.00 H new ATOM 324 N ALA A 22 50.017 37.134 0.453 1.00 0.00 N ATOM 325 CA ALA A 22 49.699 35.905 1.159 1.00 0.00 C ATOM 326 C ALA A 22 48.186 35.725 1.288 1.00 0.00 C ATOM 327 O ALA A 22 47.706 35.238 2.311 1.00 0.00 O ATOM 328 CB ALA A 22 50.385 35.902 2.526 1.00 0.00 C ATOM 0 H ALA A 22 50.121 37.945 1.062 1.00 0.00 H new ATOM 0 HA ALA A 22 50.075 35.058 0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 22 50.144 34.978 3.052 1.00 0.00 H new ATOM 0 HB2 ALA A 22 51.464 35.972 2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 22 50.036 36.754 3.110 1.00 0.00 H new ATOM 358 N VAL A 25 47.949 33.305 -3.527 1.00 0.00 N ATOM 359 CA VAL A 25 48.840 33.425 -4.667 1.00 0.00 C ATOM 360 C VAL A 25 49.283 32.046 -5.146 1.00 0.00 C ATOM 361 O VAL A 25 49.314 31.785 -6.346 1.00 0.00 O ATOM 362 CB VAL A 25 50.027 34.325 -4.303 1.00 0.00 C ATOM 363 CG1 VAL A 25 50.954 33.711 -3.250 1.00 0.00 C ATOM 364 CG2 VAL A 25 50.839 34.669 -5.554 1.00 0.00 C ATOM 0 HA VAL A 25 48.312 33.893 -5.497 1.00 0.00 H new ATOM 0 HB VAL A 25 49.599 35.228 -3.868 1.00 0.00 H new ATOM 0 HG11 VAL A 25 51.772 34.400 -3.039 1.00 0.00 H new ATOM 0 HG12 VAL A 25 50.392 33.524 -2.335 1.00 0.00 H new ATOM 0 HG13 VAL A 25 51.359 32.771 -3.625 1.00 0.00 H new ATOM 0 HG21 VAL A 25 51.678 35.308 -5.279 1.00 0.00 H new ATOM 0 HG22 VAL A 25 51.215 33.752 -6.007 1.00 0.00 H new ATOM 0 HG23 VAL A 25 50.203 35.192 -6.268 1.00 0.00 H new ATOM 374 N LEU A 26 49.618 31.167 -4.196 1.00 0.00 N ATOM 375 CA LEU A 26 50.071 29.814 -4.465 1.00 0.00 C ATOM 376 C LEU A 26 49.043 29.053 -5.299 1.00 0.00 C ATOM 377 O LEU A 26 49.414 28.298 -6.196 1.00 0.00 O ATOM 378 CB LEU A 26 50.323 29.090 -3.139 1.00 0.00 C ATOM 379 CG LEU A 26 51.369 29.782 -2.255 1.00 0.00 C ATOM 380 CD1 LEU A 26 51.497 29.007 -0.943 1.00 0.00 C ATOM 381 CD2 LEU A 26 52.738 29.838 -2.936 1.00 0.00 C ATOM 0 H LEU A 26 49.578 31.388 -3.201 1.00 0.00 H new ATOM 0 HA LEU A 26 50.999 29.858 -5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 26 49.385 29.017 -2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 26 50.650 28.071 -3.347 1.00 0.00 H new ATOM 0 HG LEU A 26 51.039 30.805 -2.074 1.00 0.00 H new ATOM 0 HD11 LEU A 26 52.238 29.490 -0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 26 50.534 28.994 -0.433 1.00 0.00 H new ATOM 0 HD13 LEU A 26 51.810 27.984 -1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 26 53.451 30.335 -2.279 1.00 0.00 H new ATOM 0 HD22 LEU A 26 53.082 28.825 -3.145 1.00 0.00 H new ATOM 0 HD23 LEU A 26 52.657 30.394 -3.870 1.00 0.00 H new ATOM 393 N SER A 27 47.754 29.262 -5.012 1.00 0.00 N ATOM 394 CA SER A 27 46.667 28.643 -5.749 1.00 0.00 C ATOM 395 C SER A 27 46.584 29.210 -7.164 1.00 0.00 C ATOM 396 O SER A 27 46.442 28.448 -8.118 1.00 0.00 O ATOM 397 CB SER A 27 45.356 28.847 -4.989 1.00 0.00 C ATOM 398 OG SER A 27 45.097 30.223 -4.814 1.00 0.00 O ATOM 0 H SER A 27 47.442 29.871 -4.255 1.00 0.00 H new ATOM 0 HA SER A 27 46.854 27.573 -5.838 1.00 0.00 H new ATOM 0 HB2 SER A 27 44.535 28.383 -5.536 1.00 0.00 H new ATOM 0 HB3 SER A 27 45.411 28.355 -4.018 1.00 0.00 H new ATOM 0 HG SER A 27 44.254 30.338 -4.328 1.00 0.00 H new ATOM 404 N THR A 28 46.680 30.540 -7.296 1.00 0.00 N ATOM 405 CA THR A 28 46.592 31.221 -8.579 1.00 0.00 C ATOM 406 C THR A 28 47.608 30.661 -9.570 1.00 0.00 C ATOM 407 O THR A 28 47.265 30.442 -10.729 1.00 0.00 O ATOM 408 CB THR A 28 46.779 32.731 -8.398 1.00 0.00 C ATOM 409 OG1 THR A 28 45.783 33.225 -7.528 1.00 0.00 O ATOM 410 CG2 THR A 28 46.673 33.454 -9.745 1.00 0.00 C ATOM 0 H THR A 28 46.822 31.170 -6.507 1.00 0.00 H new ATOM 0 HA THR A 28 45.598 31.045 -8.989 1.00 0.00 H new ATOM 0 HB THR A 28 47.768 32.912 -7.978 1.00 0.00 H new ATOM 0 HG1 THR A 28 45.902 34.191 -7.409 1.00 0.00 H new ATOM 0 HG21 THR A 28 46.809 34.525 -9.595 1.00 0.00 H new ATOM 0 HG22 THR A 28 47.444 33.082 -10.419 1.00 0.00 H new ATOM 0 HG23 THR A 28 45.691 33.270 -10.180 1.00 0.00 H new ATOM 418 N VAL A 29 48.845 30.426 -9.114 1.00 0.00 N ATOM 419 CA VAL A 29 49.918 29.888 -9.940 1.00 0.00 C ATOM 420 C VAL A 29 49.462 28.621 -10.665 1.00 0.00 C ATOM 421 O VAL A 29 49.800 28.424 -11.830 1.00 0.00 O ATOM 422 CB VAL A 29 51.159 29.618 -9.077 1.00 0.00 C ATOM 423 CG1 VAL A 29 52.267 28.954 -9.899 1.00 0.00 C ATOM 424 CG2 VAL A 29 51.706 30.929 -8.506 1.00 0.00 C ATOM 0 H VAL A 29 49.125 30.608 -8.150 1.00 0.00 H new ATOM 0 HA VAL A 29 50.181 30.624 -10.699 1.00 0.00 H new ATOM 0 HB VAL A 29 50.856 28.952 -8.269 1.00 0.00 H new ATOM 0 HG11 VAL A 29 53.134 28.774 -9.263 1.00 0.00 H new ATOM 0 HG12 VAL A 29 51.906 28.006 -10.297 1.00 0.00 H new ATOM 0 HG13 VAL A 29 52.551 29.609 -10.723 1.00 0.00 H new ATOM 0 HG21 VAL A 29 52.586 30.721 -7.897 1.00 0.00 H new ATOM 0 HG22 VAL A 29 51.980 31.596 -9.324 1.00 0.00 H new ATOM 0 HG23 VAL A 29 50.942 31.405 -7.891 1.00 0.00 H new ATOM 434 N SER A 30 48.684 27.773 -9.982 1.00 0.00 N ATOM 435 CA SER A 30 48.162 26.550 -10.565 1.00 0.00 C ATOM 436 C SER A 30 47.062 26.866 -11.571 1.00 0.00 C ATOM 437 O SER A 30 47.192 26.542 -12.750 1.00 0.00 O ATOM 438 CB SER A 30 47.660 25.628 -9.452 1.00 0.00 C ATOM 439 OG SER A 30 47.172 24.424 -10.003 1.00 0.00 O ATOM 0 H SER A 30 48.404 27.923 -9.013 1.00 0.00 H new ATOM 0 HA SER A 30 48.957 26.035 -11.105 1.00 0.00 H new ATOM 0 HB2 SER A 30 48.469 25.416 -8.753 1.00 0.00 H new ATOM 0 HB3 SER A 30 46.871 26.124 -8.886 1.00 0.00 H new ATOM 0 HG SER A 30 46.855 23.840 -9.283 1.00 0.00 H new ATOM 445 N CYS A 31 45.984 27.503 -11.104 1.00 0.00 N ATOM 446 CA CYS A 31 44.867 27.891 -11.951 1.00 0.00 C ATOM 447 C CYS A 31 45.187 29.156 -12.754 1.00 0.00 C ATOM 448 O CYS A 31 44.284 29.913 -13.104 1.00 0.00 O ATOM 449 CB CYS A 31 43.599 28.030 -11.101 1.00 0.00 C ATOM 450 SG CYS A 31 43.746 28.993 -9.570 1.00 0.00 S ATOM 0 H CYS A 31 45.867 27.762 -10.124 1.00 0.00 H new ATOM 0 HA CYS A 31 44.687 27.109 -12.689 1.00 0.00 H new ATOM 0 HB2 CYS A 31 42.825 28.487 -11.717 1.00 0.00 H new ATOM 0 HB3 CYS A 31 43.252 27.030 -10.842 1.00 0.00 H new ATOM 0 HG CYS A 31 44.835 28.653 -8.946 1.00 0.00 H new ATOM 455 N LYS A 32 46.472 29.369 -13.066 1.00 0.00 N ATOM 456 CA LYS A 32 46.950 30.496 -13.844 1.00 0.00 C ATOM 457 C LYS A 32 46.959 30.142 -15.328 1.00 0.00 C ATOM 458 O LYS A 32 46.409 30.875 -16.146 1.00 0.00 O ATOM 459 CB LYS A 32 48.366 30.798 -13.368 1.00 0.00 C ATOM 460 CG LYS A 32 48.849 32.190 -13.742 1.00 0.00 C ATOM 461 CD LYS A 32 48.768 32.469 -15.240 1.00 0.00 C ATOM 462 CE LYS A 32 49.434 33.814 -15.541 1.00 0.00 C ATOM 463 NZ LYS A 32 49.456 34.097 -16.986 1.00 0.00 N ATOM 0 H LYS A 32 47.219 28.740 -12.772 1.00 0.00 H new ATOM 0 HA LYS A 32 46.303 31.363 -13.711 1.00 0.00 H new ATOM 0 HB2 LYS A 32 48.408 30.687 -12.284 1.00 0.00 H new ATOM 0 HB3 LYS A 32 49.048 30.060 -13.791 1.00 0.00 H new ATOM 0 HG2 LYS A 32 48.254 32.930 -13.208 1.00 0.00 H new ATOM 0 HG3 LYS A 32 49.880 32.311 -13.411 1.00 0.00 H new ATOM 0 HD2 LYS A 32 49.262 31.673 -15.797 1.00 0.00 H new ATOM 0 HD3 LYS A 32 47.727 32.485 -15.563 1.00 0.00 H new ATOM 0 HE2 LYS A 32 48.899 34.610 -15.022 1.00 0.00 H new ATOM 0 HE3 LYS A 32 50.453 33.810 -15.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 49.914 35.016 -17.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 49.987 33.351 -17.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 48.482 34.125 -17.349 1.00 0.00 H new ATOM 477 N LEU A 33 47.599 29.016 -15.662 1.00 0.00 N ATOM 478 CA LEU A 33 47.677 28.492 -17.018 1.00 0.00 C ATOM 479 C LEU A 33 46.290 28.429 -17.660 1.00 0.00 C ATOM 480 O LEU A 33 46.060 29.067 -18.685 1.00 0.00 O ATOM 481 CB LEU A 33 48.346 27.113 -16.985 1.00 0.00 C ATOM 482 CG LEU A 33 48.454 26.465 -18.371 1.00 0.00 C ATOM 483 CD1 LEU A 33 49.317 27.302 -19.319 1.00 0.00 C ATOM 484 CD2 LEU A 33 49.080 25.077 -18.222 1.00 0.00 C ATOM 0 H LEU A 33 48.085 28.436 -14.978 1.00 0.00 H new ATOM 0 HA LEU A 33 48.280 29.161 -17.632 1.00 0.00 H new ATOM 0 HB2 LEU A 33 49.344 27.210 -16.557 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.778 26.456 -16.326 1.00 0.00 H new ATOM 0 HG LEU A 33 47.452 26.396 -18.795 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.371 26.812 -20.291 1.00 0.00 H new ATOM 0 HD12 LEU A 33 48.875 28.291 -19.436 1.00 0.00 H new ATOM 0 HD13 LEU A 33 50.321 27.400 -18.906 1.00 0.00 H new ATOM 0 HD21 LEU A 33 49.161 24.607 -19.202 1.00 0.00 H new ATOM 0 HD22 LEU A 33 50.072 25.171 -17.781 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.453 24.462 -17.576 1.00 0.00 H new ATOM 496 N ALA A 34 45.364 27.678 -17.049 1.00 0.00 N ATOM 497 CA ALA A 34 43.979 27.621 -17.497 1.00 0.00 C ATOM 498 C ALA A 34 43.254 28.941 -17.247 1.00 0.00 C ATOM 499 O ALA A 34 42.237 29.232 -17.873 1.00 0.00 O ATOM 500 CB ALA A 34 43.264 26.461 -16.806 1.00 0.00 C ATOM 0 H ALA A 34 45.560 27.097 -16.234 1.00 0.00 H new ATOM 0 HA ALA A 34 43.970 27.452 -18.574 1.00 0.00 H new ATOM 0 HB1 ALA A 34 42.228 26.420 -17.142 1.00 0.00 H new ATOM 0 HB2 ALA A 34 43.764 25.525 -17.055 1.00 0.00 H new ATOM 0 HB3 ALA A 34 43.289 26.609 -15.726 1.00 0.00 H new ATOM 506 N LYS A 35 43.820 29.736 -16.341 1.00 0.00 N ATOM 507 CA LYS A 35 43.424 31.090 -16.015 1.00 0.00 C ATOM 508 C LYS A 35 41.963 31.179 -15.590 1.00 0.00 C ATOM 509 O LYS A 35 41.197 31.973 -16.136 1.00 0.00 O ATOM 510 CB LYS A 35 43.758 32.016 -17.184 1.00 0.00 C ATOM 511 CG LYS A 35 43.939 33.451 -16.684 1.00 0.00 C ATOM 512 CD LYS A 35 45.280 33.605 -15.959 1.00 0.00 C ATOM 513 CE LYS A 35 45.426 35.009 -15.366 1.00 0.00 C ATOM 514 NZ LYS A 35 45.461 36.044 -16.413 1.00 0.00 N ATOM 0 H LYS A 35 44.616 29.425 -15.785 1.00 0.00 H new ATOM 0 HA LYS A 35 43.994 31.421 -15.147 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.669 31.677 -17.678 1.00 0.00 H new ATOM 0 HB3 LYS A 35 42.961 31.979 -17.926 1.00 0.00 H new ATOM 0 HG2 LYS A 35 43.893 34.143 -17.525 1.00 0.00 H new ATOM 0 HG3 LYS A 35 43.123 33.713 -16.010 1.00 0.00 H new ATOM 0 HD2 LYS A 35 45.356 32.862 -15.165 1.00 0.00 H new ATOM 0 HD3 LYS A 35 46.097 33.413 -16.654 1.00 0.00 H new ATOM 0 HE2 LYS A 35 44.595 35.206 -14.688 1.00 0.00 H new ATOM 0 HE3 LYS A 35 46.340 35.060 -14.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 45.712 36.959 -15.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 46.170 35.789 -17.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 44.525 36.116 -16.862 1.00 0.00 H new ATOM 528 N THR A 36 41.598 30.394 -14.573 1.00 0.00 N ATOM 529 CA THR A 36 40.364 30.596 -13.834 1.00 0.00 C ATOM 530 C THR A 36 40.666 31.381 -12.555 1.00 0.00 C ATOM 531 O THR A 36 39.827 31.438 -11.658 1.00 0.00 O ATOM 532 CB THR A 36 39.705 29.246 -13.533 1.00 0.00 C ATOM 533 OG1 THR A 36 40.568 28.449 -12.753 1.00 0.00 O ATOM 534 CG2 THR A 36 39.367 28.508 -14.830 1.00 0.00 C ATOM 0 H THR A 36 42.153 29.604 -14.245 1.00 0.00 H new ATOM 0 HA THR A 36 39.660 31.175 -14.431 1.00 0.00 H new ATOM 0 HB THR A 36 38.783 29.433 -12.982 1.00 0.00 H new ATOM 0 HG1 THR A 36 40.138 27.589 -12.564 1.00 0.00 H new ATOM 0 HG21 THR A 36 38.900 27.552 -14.594 1.00 0.00 H new ATOM 0 HG22 THR A 36 38.679 29.111 -15.423 1.00 0.00 H new ATOM 0 HG23 THR A 36 40.281 28.335 -15.399 1.00 0.00 H new