USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 163:sc= -0.223 (180deg=-0.852) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.23 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.387 7.800 2.514 1.00 0.00 N ATOM 2 CA SER A 1 0.854 6.433 2.377 1.00 0.00 C ATOM 3 C SER A 1 -0.193 6.183 3.484 1.00 0.00 C ATOM 4 O SER A 1 0.093 6.392 4.669 1.00 0.00 O ATOM 5 CB SER A 1 1.998 5.423 2.483 1.00 0.00 C ATOM 6 OG SER A 1 2.931 5.607 1.427 1.00 0.00 O ATOM 0 H1 SER A 1 2.093 7.973 1.770 1.00 0.00 H new ATOM 0 H2 SER A 1 0.611 8.486 2.421 1.00 0.00 H new ATOM 0 H3 SER A 1 1.834 7.907 3.447 1.00 0.00 H new ATOM 0 HA SER A 1 0.377 6.316 1.404 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.501 5.536 3.443 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.599 4.409 2.450 1.00 0.00 H new ATOM 0 HG SER A 1 3.656 4.953 1.513 1.00 0.00 H new ATOM 13 N SER A 2 -1.412 5.767 3.065 1.00 0.00 N ATOM 14 CA SER A 2 -2.592 5.541 3.956 1.00 0.00 C ATOM 15 C SER A 2 -3.526 4.463 3.331 1.00 0.00 C ATOM 16 O SER A 2 -3.675 4.418 2.104 1.00 0.00 O ATOM 17 CB SER A 2 -3.389 6.853 4.156 1.00 0.00 C ATOM 18 OG SER A 2 -4.444 6.654 5.087 1.00 0.00 O ATOM 0 H SER A 2 -1.614 5.574 2.084 1.00 0.00 H new ATOM 0 HA SER A 2 -2.228 5.199 4.925 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.724 7.639 4.513 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.796 7.188 3.202 1.00 0.00 H new ATOM 0 HG SER A 2 -4.938 7.492 5.205 1.00 0.00 H new ATOM 24 N MET A 3 -4.161 3.614 4.179 1.00 0.00 N ATOM 25 CA MET A 3 -4.921 2.409 3.748 1.00 0.00 C ATOM 26 C MET A 3 -6.337 2.746 3.164 1.00 0.00 C ATOM 27 O MET A 3 -6.991 3.714 3.563 1.00 0.00 O ATOM 28 CB MET A 3 -4.873 1.448 4.981 1.00 0.00 C ATOM 29 CG MET A 3 -5.472 0.038 4.846 1.00 0.00 C ATOM 30 SD MET A 3 -7.257 0.149 5.088 1.00 0.00 S ATOM 31 CE MET A 3 -7.690 -1.591 5.287 1.00 0.00 C ATOM 0 H MET A 3 -4.161 3.747 5.190 1.00 0.00 H new ATOM 0 HA MET A 3 -4.479 1.908 2.886 1.00 0.00 H new ATOM 0 HB2 MET A 3 -3.828 1.336 5.272 1.00 0.00 H new ATOM 0 HB3 MET A 3 -5.382 1.945 5.807 1.00 0.00 H new ATOM 0 HG2 MET A 3 -5.248 -0.376 3.863 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.031 -0.633 5.583 1.00 0.00 H new ATOM 0 HE1 MET A 3 -8.680 -1.671 5.737 1.00 0.00 H new ATOM 0 HE2 MET A 3 -7.694 -2.079 4.312 1.00 0.00 H new ATOM 0 HE3 MET A 3 -6.958 -2.077 5.933 1.00 0.00 H new ATOM 41 N LYS A 4 -6.755 1.884 2.201 1.00 0.00 N ATOM 42 CA LYS A 4 -8.045 1.924 1.438 1.00 0.00 C ATOM 43 C LYS A 4 -8.361 3.309 0.743 1.00 0.00 C ATOM 44 O LYS A 4 -9.185 4.064 1.263 1.00 0.00 O ATOM 45 CB LYS A 4 -9.248 1.247 2.189 1.00 0.00 C ATOM 46 CG LYS A 4 -9.231 -0.308 2.333 1.00 0.00 C ATOM 47 CD LYS A 4 -9.552 -1.141 1.060 1.00 0.00 C ATOM 48 CE LYS A 4 -9.165 -2.622 1.173 1.00 0.00 C ATOM 49 NZ LYS A 4 -9.541 -3.349 -0.050 1.00 0.00 N ATOM 0 H LYS A 4 -6.174 1.096 1.915 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.881 1.270 0.582 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.303 1.676 3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.166 1.526 1.672 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.245 -0.604 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.947 -0.584 3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.619 -1.069 0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.030 -0.703 0.210 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.092 -2.711 1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.661 -3.068 2.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.272 -4.349 0.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.569 -3.279 -0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.049 -2.933 -0.866 1.00 0.00 H new ATOM 63 N LEU A 5 -7.794 3.772 -0.411 1.00 0.00 N ATOM 64 CA LEU A 5 -6.638 3.186 -1.154 1.00 0.00 C ATOM 65 C LEU A 5 -5.290 3.495 -0.412 1.00 0.00 C ATOM 66 O LEU A 5 -5.126 4.659 -0.044 1.00 0.00 O ATOM 67 CB LEU A 5 -6.593 3.631 -2.649 1.00 0.00 C ATOM 68 CG LEU A 5 -6.268 5.122 -3.053 1.00 0.00 C ATOM 69 CD1 LEU A 5 -5.694 5.243 -4.485 1.00 0.00 C ATOM 70 CD2 LEU A 5 -7.458 6.101 -2.876 1.00 0.00 C ATOM 0 H LEU A 5 -8.151 4.609 -0.871 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.779 2.105 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.857 3.000 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.564 3.389 -3.082 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.498 5.423 -2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.490 6.290 -4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.770 4.670 -4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.418 4.854 -5.201 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.152 7.103 -3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.292 5.776 -3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.767 6.113 -1.831 1.00 0.00 H new ATOM 82 N SER A 6 -4.228 2.692 -0.207 1.00 0.00 N ATOM 83 CA SER A 6 -4.094 1.228 -0.475 1.00 0.00 C ATOM 84 C SER A 6 -3.454 0.571 0.784 1.00 0.00 C ATOM 85 O SER A 6 -2.621 1.210 1.423 1.00 0.00 O ATOM 86 CB SER A 6 -3.262 1.052 -1.746 1.00 0.00 C ATOM 87 OG SER A 6 -3.114 -0.323 -2.061 1.00 0.00 O ATOM 0 H SER A 6 -3.365 3.072 0.182 1.00 0.00 H new ATOM 0 HA SER A 6 -5.052 0.738 -0.648 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.742 1.571 -2.576 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.281 1.507 -1.610 1.00 0.00 H new ATOM 0 HG SER A 6 -2.580 -0.416 -2.878 1.00 0.00 H new ATOM 93 N PHE A 7 -3.870 -0.574 1.373 1.00 0.00 N ATOM 94 CA PHE A 7 -4.025 -1.905 0.691 1.00 0.00 C ATOM 95 C PHE A 7 -5.344 -2.667 1.052 1.00 0.00 C ATOM 96 O PHE A 7 -6.034 -3.156 0.155 1.00 0.00 O ATOM 97 CB PHE A 7 -2.723 -2.769 0.922 1.00 0.00 C ATOM 98 CG PHE A 7 -1.716 -2.976 -0.229 1.00 0.00 C ATOM 99 CD1 PHE A 7 -2.087 -3.644 -1.395 1.00 0.00 C ATOM 100 CD2 PHE A 7 -0.380 -2.645 -0.044 1.00 0.00 C ATOM 101 CE1 PHE A 7 -1.156 -3.892 -2.384 1.00 0.00 C ATOM 102 CE2 PHE A 7 0.547 -2.897 -1.036 1.00 0.00 C ATOM 103 CZ PHE A 7 0.158 -3.513 -2.208 1.00 0.00 C ATOM 0 H PHE A 7 -4.117 -0.612 2.362 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.134 -1.714 -0.377 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.178 -2.318 1.751 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.045 -3.757 1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.109 -3.969 -1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.064 -2.187 0.882 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.458 -4.384 -3.297 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.579 -2.611 -0.894 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.883 -3.698 -2.987 1.00 0.00 H new ATOM 113 N ARG A 8 -5.584 -2.888 2.360 1.00 0.00 N ATOM 114 CA ARG A 8 -6.105 -4.138 3.001 1.00 0.00 C ATOM 115 C ARG A 8 -5.522 -4.144 4.462 1.00 0.00 C ATOM 116 O ARG A 8 -6.255 -4.407 5.418 1.00 0.00 O ATOM 117 CB ARG A 8 -5.944 -5.576 2.368 1.00 0.00 C ATOM 118 CG ARG A 8 -4.541 -6.054 1.886 1.00 0.00 C ATOM 119 CD ARG A 8 -4.330 -5.996 0.372 1.00 0.00 C ATOM 120 NE ARG A 8 -2.970 -6.473 0.013 1.00 0.00 N ATOM 121 CZ ARG A 8 -2.650 -7.666 -0.554 1.00 0.00 C ATOM 122 NH1 ARG A 8 -3.511 -8.643 -0.874 1.00 0.00 N ATOM 123 NH2 ARG A 8 -1.374 -7.884 -0.811 1.00 0.00 N ATOM 0 H ARG A 8 -5.412 -2.158 3.052 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.182 -4.033 2.870 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.299 -6.298 3.104 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.619 -5.633 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.779 -5.443 2.369 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.387 -7.080 2.221 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.080 -6.609 -0.128 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.467 -4.974 0.020 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.196 -5.840 0.213 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.508 -8.524 -0.693 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.169 -9.505 -1.298 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.679 -7.172 -0.584 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.083 -8.764 -1.236 1.00 0.00 H new ATOM 137 N ALA A 9 -4.175 -3.943 4.580 1.00 0.00 N ATOM 138 CA ALA A 9 -3.291 -4.267 5.714 1.00 0.00 C ATOM 139 C ALA A 9 -3.275 -5.759 6.068 1.00 0.00 C ATOM 140 O ALA A 9 -4.290 -6.343 6.458 1.00 0.00 O ATOM 141 CB ALA A 9 -3.470 -3.421 6.965 1.00 0.00 C ATOM 0 H ALA A 9 -3.650 -3.516 3.817 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.312 -3.994 5.321 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.767 -3.750 7.730 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.282 -2.374 6.726 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.489 -3.531 7.336 1.00 0.00 H new ATOM 147 N ARG A 10 -2.089 -6.331 5.822 1.00 0.00 N ATOM 148 CA ARG A 10 -1.854 -7.798 5.651 1.00 0.00 C ATOM 149 C ARG A 10 -0.504 -8.283 6.247 1.00 0.00 C ATOM 150 O ARG A 10 -0.459 -9.404 6.763 1.00 0.00 O ATOM 151 CB ARG A 10 -2.093 -8.228 4.170 1.00 0.00 C ATOM 152 CG ARG A 10 -1.257 -7.716 2.963 1.00 0.00 C ATOM 153 CD ARG A 10 0.158 -8.305 2.759 1.00 0.00 C ATOM 154 NE ARG A 10 1.195 -7.287 3.074 1.00 0.00 N ATOM 155 CZ ARG A 10 2.418 -7.168 2.487 1.00 0.00 C ATOM 156 NH1 ARG A 10 2.947 -8.018 1.594 1.00 0.00 N ATOM 157 NH2 ARG A 10 3.155 -6.127 2.821 1.00 0.00 N ATOM 0 H ARG A 10 -1.233 -5.783 5.731 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.598 -8.321 6.251 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.014 -9.315 4.154 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.131 -7.980 3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.831 -7.904 2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.158 -6.635 3.060 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.291 -9.178 3.398 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.273 -8.643 1.729 1.00 0.00 H new ATOM 0 HE ARG A 10 0.968 -6.610 3.802 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.421 -8.841 1.299 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.875 -7.841 1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.803 -5.448 3.496 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.077 -6.000 2.404 1.00 0.00 H new ATOM 171 N ALA A 11 0.548 -7.436 6.192 1.00 0.00 N ATOM 172 CA ALA A 11 1.796 -7.587 6.977 1.00 0.00 C ATOM 173 C ALA A 11 1.914 -6.325 7.888 1.00 0.00 C ATOM 174 O ALA A 11 1.496 -6.420 9.047 1.00 0.00 O ATOM 175 CB ALA A 11 2.933 -7.972 6.008 1.00 0.00 C ATOM 0 H ALA A 11 0.555 -6.613 5.590 1.00 0.00 H new ATOM 0 HA ALA A 11 1.833 -8.409 7.691 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.862 -8.088 6.565 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.687 -8.911 5.513 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.054 -7.189 5.260 1.00 0.00 H new ATOM 181 N TYR A 12 2.345 -5.151 7.362 1.00 0.00 N ATOM 182 CA TYR A 12 1.936 -3.806 7.845 1.00 0.00 C ATOM 183 C TYR A 12 0.407 -3.466 7.646 1.00 0.00 C ATOM 184 O TYR A 12 -0.210 -4.091 6.782 1.00 0.00 O ATOM 185 CB TYR A 12 2.809 -2.747 7.115 1.00 0.00 C ATOM 186 CG TYR A 12 2.835 -2.540 5.563 1.00 0.00 C ATOM 187 CD1 TYR A 12 2.089 -3.287 4.650 1.00 0.00 C ATOM 188 CD2 TYR A 12 3.676 -1.549 5.066 1.00 0.00 C ATOM 189 CE1 TYR A 12 2.166 -3.039 3.295 1.00 0.00 C ATOM 190 CE2 TYR A 12 3.750 -1.305 3.708 1.00 0.00 C ATOM 191 CZ TYR A 12 3.000 -2.050 2.823 1.00 0.00 C ATOM 192 OH TYR A 12 3.069 -1.793 1.479 1.00 0.00 O ATOM 0 H TYR A 12 2.997 -5.111 6.578 1.00 0.00 H new ATOM 0 HA TYR A 12 2.090 -3.796 8.924 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.537 -1.783 7.544 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.839 -2.948 7.411 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.441 -4.072 5.010 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.276 -0.965 5.748 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.573 -3.620 2.605 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.399 -0.526 3.337 1.00 0.00 H new ATOM 0 HH TYR A 12 3.704 -1.064 1.317 1.00 0.00 H new ATOM 202 N GLY A 13 -0.345 -2.559 8.326 1.00 0.00 N ATOM 203 CA GLY A 13 0.073 -1.745 9.511 1.00 0.00 C ATOM 204 C GLY A 13 -0.609 -2.124 10.836 1.00 0.00 C ATOM 205 O GLY A 13 -1.124 -1.250 11.535 1.00 0.00 O ATOM 0 H GLY A 13 -1.308 -2.362 8.053 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.152 -1.840 9.635 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.132 -0.695 9.302 1.00 0.00 H new ATOM 209 N PHE A 14 -0.558 -3.428 11.194 1.00 0.00 N ATOM 210 CA PHE A 14 -0.985 -4.017 12.499 1.00 0.00 C ATOM 211 C PHE A 14 -2.483 -3.691 12.922 1.00 0.00 C ATOM 212 O PHE A 14 -2.711 -3.477 14.115 1.00 0.00 O ATOM 213 CB PHE A 14 0.129 -3.888 13.600 1.00 0.00 C ATOM 214 CG PHE A 14 1.592 -4.175 13.162 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.995 -5.471 12.859 1.00 0.00 C ATOM 216 CD2 PHE A 14 2.335 -3.103 12.676 1.00 0.00 C ATOM 217 CE1 PHE A 14 3.004 -5.677 11.945 1.00 0.00 C ATOM 218 CE2 PHE A 14 3.343 -3.317 11.770 1.00 0.00 C ATOM 219 CZ PHE A 14 3.640 -4.597 11.365 1.00 0.00 C ATOM 0 H PHE A 14 -0.202 -4.138 10.555 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.068 -5.094 12.352 1.00 0.00 H new ATOM 0 HB2 PHE A 14 0.089 -2.877 14.005 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.120 -4.568 14.415 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.518 -6.313 13.339 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.118 -2.100 13.013 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.298 -6.682 11.682 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.902 -2.481 11.376 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.374 -4.759 10.590 1.00 0.00 H new ATOM 229 N ARG A 15 -3.624 -3.680 12.167 1.00 0.00 N ATOM 230 CA ARG A 15 -3.811 -3.799 10.687 1.00 0.00 C ATOM 231 C ARG A 15 -5.124 -3.041 10.335 1.00 0.00 C ATOM 232 O ARG A 15 -6.216 -3.464 10.737 1.00 0.00 O ATOM 233 CB ARG A 15 -3.893 -5.256 10.144 1.00 0.00 C ATOM 234 CG ARG A 15 -2.624 -6.135 10.264 1.00 0.00 C ATOM 235 CD ARG A 15 -2.615 -7.392 9.404 1.00 0.00 C ATOM 236 NE ARG A 15 -1.407 -8.205 9.692 1.00 0.00 N ATOM 237 CZ ARG A 15 -1.298 -9.557 9.609 1.00 0.00 C ATOM 238 NH1 ARG A 15 -2.267 -10.406 9.235 1.00 0.00 N ATOM 239 NH2 ARG A 15 -0.130 -10.084 9.926 1.00 0.00 N ATOM 0 H ARG A 15 -4.528 -3.577 12.628 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.926 -3.375 10.212 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.705 -5.764 10.665 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.171 -5.208 9.091 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.757 -5.529 10.001 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.503 -6.428 11.307 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.512 -7.980 9.598 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.635 -7.119 8.349 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.572 -7.696 9.982 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.188 -10.049 8.980 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.083 -11.409 9.205 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.639 -9.481 10.217 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.003 -11.094 9.880 1.00 0.00 H new ATOM 253 N GLY A 16 -4.997 -1.953 9.546 1.00 0.00 N ATOM 254 CA GLY A 16 -6.036 -1.534 8.577 1.00 0.00 C ATOM 255 C GLY A 16 -7.205 -0.733 9.228 1.00 0.00 C ATOM 256 O GLY A 16 -8.200 -1.435 9.444 1.00 0.00 O ATOM 0 H GLY A 16 -4.179 -1.344 9.561 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.574 -0.922 7.802 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.441 -2.418 8.085 1.00 0.00 H new ATOM 260 N PRO A 17 -7.197 0.619 9.561 1.00 0.00 N ATOM 261 CA PRO A 17 -6.110 1.623 9.295 1.00 0.00 C ATOM 262 C PRO A 17 -4.743 1.297 9.958 1.00 0.00 C ATOM 263 O PRO A 17 -4.730 0.657 11.017 1.00 0.00 O ATOM 264 CB PRO A 17 -6.709 2.952 9.786 1.00 0.00 C ATOM 265 CG PRO A 17 -8.212 2.760 9.666 1.00 0.00 C ATOM 266 CD PRO A 17 -8.411 1.304 10.056 1.00 0.00 C ATOM 0 HA PRO A 17 -5.844 1.639 8.238 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.417 3.163 10.815 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.366 3.790 9.179 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.758 3.432 10.328 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.563 2.957 8.653 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.517 1.193 11.135 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.312 0.891 9.603 1.00 0.00 H new ATOM 274 N GLY A 18 -3.632 1.694 9.296 1.00 0.00 N ATOM 275 CA GLY A 18 -2.283 1.147 9.575 1.00 0.00 C ATOM 276 C GLY A 18 -1.637 1.574 10.939 1.00 0.00 C ATOM 277 O GLY A 18 -2.402 1.429 11.900 1.00 0.00 O ATOM 0 H GLY A 18 -3.644 2.398 8.558 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.341 0.059 9.548 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.615 1.451 8.769 1.00 0.00 H new ATOM 281 N PRO A 19 -0.319 1.931 11.191 1.00 0.00 N ATOM 282 CA PRO A 19 0.718 2.535 10.280 1.00 0.00 C ATOM 283 C PRO A 19 0.379 3.120 8.871 1.00 0.00 C ATOM 284 O PRO A 19 -0.039 4.285 8.852 1.00 0.00 O ATOM 285 CB PRO A 19 1.838 1.493 10.480 1.00 0.00 C ATOM 286 CG PRO A 19 1.801 1.116 11.963 1.00 0.00 C ATOM 287 CD PRO A 19 0.374 1.434 12.414 1.00 0.00 C ATOM 0 HA PRO A 19 0.981 3.564 10.525 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.674 0.618 9.851 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.809 1.906 10.206 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.036 0.062 12.109 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.533 1.687 12.534 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.119 0.548 12.814 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.368 2.186 13.203 1.00 0.00 H new ATOM 295 N GLN A 20 0.556 2.403 7.729 1.00 0.00 N ATOM 296 CA GLN A 20 0.545 3.020 6.361 1.00 0.00 C ATOM 297 C GLN A 20 -0.307 2.261 5.303 1.00 0.00 C ATOM 298 O GLN A 20 -1.057 2.949 4.600 1.00 0.00 O ATOM 299 CB GLN A 20 1.973 3.406 5.857 1.00 0.00 C ATOM 300 CG GLN A 20 3.068 2.321 5.690 1.00 0.00 C ATOM 301 CD GLN A 20 3.733 1.921 7.010 1.00 0.00 C ATOM 302 OE1 GLN A 20 4.574 2.637 7.549 1.00 0.00 O ATOM 303 NE2 GLN A 20 3.350 0.778 7.549 1.00 0.00 N ATOM 0 H GLN A 20 0.709 1.395 7.722 1.00 0.00 H new ATOM 0 HA GLN A 20 0.007 3.959 6.492 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.852 3.893 4.889 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.365 4.156 6.544 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.626 1.436 5.232 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.831 2.688 5.004 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.650 0.203 7.081 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.754 0.471 8.434 1.00 0.00 H new ATOM 312 N LEU A 21 -0.189 0.917 5.157 1.00 0.00 N ATOM 313 CA LEU A 21 -0.971 0.156 4.135 1.00 0.00 C ATOM 314 C LEU A 21 -1.429 -1.155 4.780 1.00 0.00 C ATOM 315 O LEU A 21 -0.672 -1.924 5.368 1.00 0.00 O ATOM 316 CB LEU A 21 -0.240 -0.132 2.785 1.00 0.00 C ATOM 317 CG LEU A 21 0.333 1.046 1.906 1.00 0.00 C ATOM 318 CD1 LEU A 21 1.713 1.557 2.367 1.00 0.00 C ATOM 319 CD2 LEU A 21 0.378 0.695 0.399 1.00 0.00 C ATOM 320 OXT LEU A 21 -2.767 -1.381 4.591 1.00 0.00 O ATOM 0 H LEU A 21 0.431 0.339 5.724 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.804 0.796 3.845 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.593 -0.798 3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.935 -0.690 2.158 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.377 1.859 2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.039 2.366 1.713 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.642 1.925 3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.436 0.742 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.780 1.540 -0.160 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.015 -0.176 0.247 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.629 0.474 0.047 1.00 0.00 H new TER 333 LEU A 21