USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=6 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 52:sc= 0.563 USER MOD Single : A 3 MET CE :methyl 176:sc= 0 (180deg=-0.0392) USER MOD Single : A 4 LYS NZ :NH3+ -117:sc= 0.979 (180deg=-0.00884) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.31! C(o=-2.3!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.966 8.033 2.143 1.00 0.00 N ATOM 2 CA SER A 1 2.499 7.656 3.490 1.00 0.00 C ATOM 3 C SER A 1 0.961 7.571 3.526 1.00 0.00 C ATOM 4 O SER A 1 0.273 8.475 3.040 1.00 0.00 O ATOM 5 CB SER A 1 2.999 8.676 4.517 1.00 0.00 C ATOM 6 OG SER A 1 2.510 9.982 4.234 1.00 0.00 O ATOM 0 H1 SER A 1 4.005 8.085 2.138 1.00 0.00 H new ATOM 0 H2 SER A 1 2.652 7.320 1.454 1.00 0.00 H new ATOM 0 H3 SER A 1 2.571 8.960 1.886 1.00 0.00 H new ATOM 0 HA SER A 1 2.901 6.674 3.739 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.681 8.375 5.515 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.089 8.687 4.520 1.00 0.00 H new ATOM 0 HG SER A 1 2.845 10.610 4.908 1.00 0.00 H new ATOM 13 N SER A 2 0.429 6.477 4.138 1.00 0.00 N ATOM 14 CA SER A 2 -1.023 6.127 4.259 1.00 0.00 C ATOM 15 C SER A 2 -1.636 5.808 2.865 1.00 0.00 C ATOM 16 O SER A 2 -2.052 6.723 2.142 1.00 0.00 O ATOM 17 CB SER A 2 -1.884 7.099 5.102 1.00 0.00 C ATOM 18 OG SER A 2 -3.196 6.579 5.265 1.00 0.00 O ATOM 0 H SER A 2 1.025 5.779 4.583 1.00 0.00 H new ATOM 0 HA SER A 2 -1.049 5.217 4.858 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.422 7.252 6.077 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.929 8.073 4.614 1.00 0.00 H new ATOM 0 HG SER A 2 -3.144 5.659 5.599 1.00 0.00 H new ATOM 24 N MET A 3 -1.559 4.515 2.468 1.00 0.00 N ATOM 25 CA MET A 3 -1.687 4.084 1.045 1.00 0.00 C ATOM 26 C MET A 3 -2.360 2.674 0.922 1.00 0.00 C ATOM 27 O MET A 3 -2.042 1.803 1.729 1.00 0.00 O ATOM 28 CB MET A 3 -0.297 3.996 0.337 1.00 0.00 C ATOM 29 CG MET A 3 0.238 5.314 -0.263 1.00 0.00 C ATOM 30 SD MET A 3 -0.881 6.003 -1.524 1.00 0.00 S ATOM 31 CE MET A 3 -0.572 5.003 -3.006 1.00 0.00 C ATOM 0 H MET A 3 -1.408 3.742 3.116 1.00 0.00 H new ATOM 0 HA MET A 3 -2.307 4.842 0.566 1.00 0.00 H new ATOM 0 HB2 MET A 3 0.433 3.624 1.056 1.00 0.00 H new ATOM 0 HB3 MET A 3 -0.363 3.257 -0.461 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.377 6.044 0.535 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.218 5.137 -0.707 1.00 0.00 H new ATOM 0 HE1 MET A 3 -1.258 5.305 -3.798 1.00 0.00 H new ATOM 0 HE2 MET A 3 0.455 5.153 -3.339 1.00 0.00 H new ATOM 0 HE3 MET A 3 -0.728 3.950 -2.773 1.00 0.00 H new ATOM 41 N LYS A 4 -3.213 2.265 -0.060 1.00 0.00 N ATOM 42 CA LYS A 4 -3.854 3.110 -1.127 1.00 0.00 C ATOM 43 C LYS A 4 -5.001 3.969 -0.507 1.00 0.00 C ATOM 44 O LYS A 4 -4.807 5.187 -0.421 1.00 0.00 O ATOM 45 CB LYS A 4 -4.184 2.256 -2.394 1.00 0.00 C ATOM 46 CG LYS A 4 -3.017 1.849 -3.358 1.00 0.00 C ATOM 47 CD LYS A 4 -1.896 0.875 -2.897 1.00 0.00 C ATOM 48 CE LYS A 4 -2.278 -0.606 -2.724 1.00 0.00 C ATOM 49 NZ LYS A 4 -1.103 -1.402 -2.336 1.00 0.00 N ATOM 0 H LYS A 4 -3.491 1.287 -0.139 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.161 3.854 -1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.668 1.339 -2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.919 2.807 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.475 1.411 -4.245 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.528 2.771 -3.674 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.081 0.932 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.505 1.236 -1.946 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.055 -0.701 -1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.694 -0.991 -3.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.897 -2.102 -3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.283 -0.774 -2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.297 -1.894 -1.440 1.00 0.00 H new ATOM 63 N LEU A 5 -6.097 3.362 0.017 1.00 0.00 N ATOM 64 CA LEU A 5 -6.935 3.950 1.105 1.00 0.00 C ATOM 65 C LEU A 5 -7.243 2.832 2.143 1.00 0.00 C ATOM 66 O LEU A 5 -6.748 2.948 3.271 1.00 0.00 O ATOM 67 CB LEU A 5 -8.184 4.734 0.568 1.00 0.00 C ATOM 68 CG LEU A 5 -7.952 6.080 -0.209 1.00 0.00 C ATOM 69 CD1 LEU A 5 -9.130 6.428 -1.152 1.00 0.00 C ATOM 70 CD2 LEU A 5 -7.632 7.303 0.696 1.00 0.00 C ATOM 0 H LEU A 5 -6.428 2.451 -0.300 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.381 4.734 1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.738 4.064 -0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.830 4.951 1.419 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.060 5.883 -0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.920 7.367 -1.665 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.255 5.633 -1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.045 6.530 -0.569 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.487 8.187 0.075 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.461 7.474 1.383 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.723 7.107 1.265 1.00 0.00 H new ATOM 82 N SER A 6 -7.992 1.763 1.768 1.00 0.00 N ATOM 83 CA SER A 6 -8.086 0.511 2.545 1.00 0.00 C ATOM 84 C SER A 6 -7.194 -0.534 1.844 1.00 0.00 C ATOM 85 O SER A 6 -7.385 -0.820 0.653 1.00 0.00 O ATOM 86 CB SER A 6 -9.546 0.049 2.579 1.00 0.00 C ATOM 87 OG SER A 6 -10.351 0.993 3.273 1.00 0.00 O ATOM 0 H SER A 6 -8.548 1.751 0.913 1.00 0.00 H new ATOM 0 HA SER A 6 -7.752 0.652 3.573 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.918 -0.077 1.562 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.615 -0.924 3.066 1.00 0.00 H new ATOM 0 HG SER A 6 -11.281 0.684 3.284 1.00 0.00 H new ATOM 93 N PHE A 7 -6.211 -1.064 2.597 1.00 0.00 N ATOM 94 CA PHE A 7 -5.212 -2.026 2.084 1.00 0.00 C ATOM 95 C PHE A 7 -5.655 -3.411 2.601 1.00 0.00 C ATOM 96 O PHE A 7 -6.591 -3.961 2.010 1.00 0.00 O ATOM 97 CB PHE A 7 -3.786 -1.453 2.345 1.00 0.00 C ATOM 98 CG PHE A 7 -2.585 -2.355 1.973 1.00 0.00 C ATOM 99 CD1 PHE A 7 -2.235 -2.584 0.643 1.00 0.00 C ATOM 100 CD2 PHE A 7 -1.791 -2.907 2.973 1.00 0.00 C ATOM 101 CE1 PHE A 7 -1.144 -3.368 0.328 1.00 0.00 C ATOM 102 CE2 PHE A 7 -0.701 -3.688 2.651 1.00 0.00 C ATOM 103 CZ PHE A 7 -0.380 -3.922 1.330 1.00 0.00 C ATOM 0 H PHE A 7 -6.086 -0.837 3.583 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.151 -2.179 1.007 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.691 -0.518 1.793 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.709 -1.207 3.404 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.823 -2.144 -0.148 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.030 -2.722 4.010 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.889 -3.547 -0.706 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.096 -4.118 3.436 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.471 -4.540 1.082 1.00 0.00 H new ATOM 113 N ARG A 8 -5.029 -3.943 3.667 1.00 0.00 N ATOM 114 CA ARG A 8 -5.210 -5.338 4.132 1.00 0.00 C ATOM 115 C ARG A 8 -5.342 -5.256 5.687 1.00 0.00 C ATOM 116 O ARG A 8 -6.404 -5.664 6.153 1.00 0.00 O ATOM 117 CB ARG A 8 -4.106 -6.370 3.686 1.00 0.00 C ATOM 118 CG ARG A 8 -3.383 -6.297 2.306 1.00 0.00 C ATOM 119 CD ARG A 8 -4.234 -6.288 1.014 1.00 0.00 C ATOM 120 NE ARG A 8 -3.540 -5.580 -0.101 1.00 0.00 N ATOM 121 CZ ARG A 8 -3.050 -6.135 -1.240 1.00 0.00 C ATOM 122 NH1 ARG A 8 -3.116 -7.431 -1.578 1.00 0.00 N ATOM 123 NH2 ARG A 8 -2.455 -5.324 -2.094 1.00 0.00 N ATOM 0 H ARG A 8 -4.373 -3.412 4.240 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.099 -5.747 3.652 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.326 -6.336 4.446 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.564 -7.357 3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.770 -5.396 2.303 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.702 -7.146 2.246 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.451 -7.313 0.714 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.191 -5.805 1.212 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.421 -4.572 0.003 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.567 -8.099 -0.953 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.715 -7.749 -2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.380 -4.329 -1.884 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.070 -5.692 -2.964 1.00 0.00 H new ATOM 137 N ALA A 9 -4.447 -4.772 6.601 1.00 0.00 N ATOM 138 CA ALA A 9 -3.049 -4.305 6.379 1.00 0.00 C ATOM 139 C ALA A 9 -2.071 -5.216 7.158 1.00 0.00 C ATOM 140 O ALA A 9 -2.406 -5.831 8.176 1.00 0.00 O ATOM 141 CB ALA A 9 -2.959 -2.830 6.777 1.00 0.00 C ATOM 0 H ALA A 9 -4.707 -4.694 7.584 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.765 -4.376 5.329 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.941 -2.472 6.620 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.647 -2.246 6.166 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.225 -2.720 7.828 1.00 0.00 H new ATOM 147 N ARG A 10 -0.874 -5.382 6.567 1.00 0.00 N ATOM 148 CA ARG A 10 -0.051 -6.634 6.669 1.00 0.00 C ATOM 149 C ARG A 10 1.477 -6.435 6.844 1.00 0.00 C ATOM 150 O ARG A 10 2.124 -7.323 7.408 1.00 0.00 O ATOM 151 CB ARG A 10 -0.408 -7.602 5.498 1.00 0.00 C ATOM 152 CG ARG A 10 -0.227 -7.233 4.001 1.00 0.00 C ATOM 153 CD ARG A 10 1.194 -7.332 3.401 1.00 0.00 C ATOM 154 NE ARG A 10 1.791 -5.981 3.231 1.00 0.00 N ATOM 155 CZ ARG A 10 2.674 -5.601 2.267 1.00 0.00 C ATOM 156 NH1 ARG A 10 3.304 -6.418 1.411 1.00 0.00 N ATOM 157 NH2 ARG A 10 2.935 -4.310 2.164 1.00 0.00 N ATOM 0 H ARG A 10 -0.435 -4.657 5.999 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.331 -7.093 7.617 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.170 -8.511 5.663 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.458 -7.865 5.625 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.883 -7.877 3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.578 -6.210 3.863 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.827 -7.935 4.052 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.152 -7.840 2.437 1.00 0.00 H new ATOM 0 HE ARG A 10 1.511 -5.267 3.904 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.137 -7.424 1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.950 -6.034 0.722 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.481 -3.646 2.792 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.590 -3.977 1.457 1.00 0.00 H new ATOM 171 N ALA A 11 2.022 -5.299 6.356 1.00 0.00 N ATOM 172 CA ALA A 11 3.423 -4.867 6.564 1.00 0.00 C ATOM 173 C ALA A 11 3.331 -3.330 6.577 1.00 0.00 C ATOM 174 O ALA A 11 2.959 -2.715 5.569 1.00 0.00 O ATOM 175 CB ALA A 11 4.369 -5.365 5.462 1.00 0.00 C ATOM 0 H ALA A 11 1.486 -4.640 5.792 1.00 0.00 H new ATOM 0 HA ALA A 11 3.844 -5.279 7.481 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.382 -5.018 5.667 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.357 -6.455 5.437 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.041 -4.977 4.498 1.00 0.00 H new ATOM 181 N TYR A 12 3.546 -2.720 7.770 1.00 0.00 N ATOM 182 CA TYR A 12 3.150 -1.320 8.120 1.00 0.00 C ATOM 183 C TYR A 12 1.641 -0.993 7.769 1.00 0.00 C ATOM 184 O TYR A 12 1.402 -0.364 6.738 1.00 0.00 O ATOM 185 CB TYR A 12 4.217 -0.271 7.721 1.00 0.00 C ATOM 186 CG TYR A 12 4.386 0.018 6.215 1.00 0.00 C ATOM 187 CD1 TYR A 12 5.174 -0.799 5.410 1.00 0.00 C ATOM 188 CD2 TYR A 12 3.736 1.101 5.636 1.00 0.00 C ATOM 189 CE1 TYR A 12 5.263 -0.560 4.052 1.00 0.00 C ATOM 190 CE2 TYR A 12 3.858 1.353 4.286 1.00 0.00 C ATOM 191 CZ TYR A 12 4.620 0.523 3.492 1.00 0.00 C ATOM 192 OH TYR A 12 4.708 0.753 2.145 1.00 0.00 O ATOM 0 H TYR A 12 4.013 -3.197 8.541 1.00 0.00 H new ATOM 0 HA TYR A 12 3.149 -1.241 9.207 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.974 0.667 8.221 1.00 0.00 H new ATOM 0 HB3 TYR A 12 5.179 -0.601 8.113 1.00 0.00 H new ATOM 0 HD1 TYR A 12 5.718 -1.623 5.848 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.130 1.751 6.249 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.839 -1.225 3.426 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.355 2.203 3.849 1.00 0.00 H new ATOM 0 HH TYR A 12 4.195 1.556 1.916 1.00 0.00 H new ATOM 202 N GLY A 13 0.540 -1.430 8.436 1.00 0.00 N ATOM 203 CA GLY A 13 0.490 -2.116 9.752 1.00 0.00 C ATOM 204 C GLY A 13 0.121 -3.593 9.595 1.00 0.00 C ATOM 205 O GLY A 13 0.704 -4.310 8.777 1.00 0.00 O ATOM 0 H GLY A 13 -0.393 -1.304 8.044 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.458 -2.031 10.246 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.240 -1.623 10.394 1.00 0.00 H new ATOM 209 N PHE A 14 -0.785 -4.026 10.487 1.00 0.00 N ATOM 210 CA PHE A 14 -0.980 -5.464 10.886 1.00 0.00 C ATOM 211 C PHE A 14 -2.498 -5.815 11.146 1.00 0.00 C ATOM 212 O PHE A 14 -2.838 -6.824 11.777 1.00 0.00 O ATOM 213 CB PHE A 14 -0.104 -5.783 12.163 1.00 0.00 C ATOM 214 CG PHE A 14 1.335 -5.221 12.229 1.00 0.00 C ATOM 215 CD1 PHE A 14 2.343 -5.772 11.448 1.00 0.00 C ATOM 216 CD2 PHE A 14 1.519 -3.964 12.794 1.00 0.00 C ATOM 217 CE1 PHE A 14 3.455 -5.024 11.140 1.00 0.00 C ATOM 218 CE2 PHE A 14 2.632 -3.224 12.484 1.00 0.00 C ATOM 219 CZ PHE A 14 3.577 -3.738 11.623 1.00 0.00 C ATOM 0 H PHE A 14 -1.421 -3.391 10.969 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.654 -6.089 10.055 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.644 -5.416 13.036 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.041 -6.867 12.260 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.254 -6.785 11.084 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.784 -3.569 13.479 1.00 0.00 H new ATOM 0 HE1 PHE A 14 4.233 -5.444 10.520 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.767 -2.242 12.913 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.418 -3.130 11.325 1.00 0.00 H new ATOM 229 N ARG A 15 -3.415 -4.928 10.701 1.00 0.00 N ATOM 230 CA ARG A 15 -4.489 -4.358 11.572 1.00 0.00 C ATOM 231 C ARG A 15 -5.823 -4.280 10.750 1.00 0.00 C ATOM 232 O ARG A 15 -6.770 -4.957 11.167 1.00 0.00 O ATOM 233 CB ARG A 15 -4.025 -2.994 12.199 1.00 0.00 C ATOM 234 CG ARG A 15 -2.815 -3.025 13.193 1.00 0.00 C ATOM 235 CD ARG A 15 -2.064 -1.708 13.419 1.00 0.00 C ATOM 236 NE ARG A 15 -2.751 -0.810 14.388 1.00 0.00 N ATOM 237 CZ ARG A 15 -2.195 0.239 15.049 1.00 0.00 C ATOM 238 NH1 ARG A 15 -0.923 0.653 14.948 1.00 0.00 N ATOM 239 NH2 ARG A 15 -2.980 0.914 15.867 1.00 0.00 N ATOM 0 H ARG A 15 -3.440 -4.585 9.741 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.686 -5.006 12.426 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.771 -2.318 11.382 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.877 -2.557 12.721 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.179 -3.377 14.158 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.100 -3.765 12.833 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.059 -1.926 13.782 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.954 -1.190 12.466 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.736 -1.001 14.574 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.276 0.165 14.329 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.603 1.456 15.490 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.956 0.640 15.979 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.611 1.710 16.387 1.00 0.00 H new ATOM 253 N GLY A 16 -5.895 -3.536 9.606 1.00 0.00 N ATOM 254 CA GLY A 16 -6.972 -3.670 8.606 1.00 0.00 C ATOM 255 C GLY A 16 -8.200 -2.770 8.926 1.00 0.00 C ATOM 256 O GLY A 16 -8.908 -3.233 9.827 1.00 0.00 O ATOM 0 H GLY A 16 -5.202 -2.829 9.362 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.583 -3.411 7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.292 -4.711 8.559 1.00 0.00 H new ATOM 260 N PRO A 17 -8.554 -1.587 8.288 1.00 0.00 N ATOM 261 CA PRO A 17 -7.801 -0.889 7.201 1.00 0.00 C ATOM 262 C PRO A 17 -6.657 -0.023 7.808 1.00 0.00 C ATOM 263 O PRO A 17 -6.853 1.167 8.097 1.00 0.00 O ATOM 264 CB PRO A 17 -8.890 -0.126 6.416 1.00 0.00 C ATOM 265 CG PRO A 17 -10.217 -0.638 6.958 1.00 0.00 C ATOM 266 CD PRO A 17 -9.908 -1.004 8.403 1.00 0.00 C ATOM 0 HA PRO A 17 -7.266 -1.546 6.515 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.796 0.950 6.560 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.805 -0.313 5.345 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.994 0.124 6.897 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.572 -1.501 6.395 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.923 -0.132 9.057 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.627 -1.717 8.806 1.00 0.00 H new ATOM 274 N GLY A 18 -5.485 -0.657 8.043 1.00 0.00 N ATOM 275 CA GLY A 18 -4.323 0.004 8.699 1.00 0.00 C ATOM 276 C GLY A 18 -4.499 0.306 10.238 1.00 0.00 C ATOM 277 O GLY A 18 -5.272 -0.450 10.842 1.00 0.00 O ATOM 0 H GLY A 18 -5.315 -1.630 7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.445 -0.628 8.568 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.120 0.942 8.182 1.00 0.00 H new ATOM 281 N PRO A 19 -3.878 1.343 10.917 1.00 0.00 N ATOM 282 CA PRO A 19 -2.887 2.309 10.362 1.00 0.00 C ATOM 283 C PRO A 19 -1.527 1.706 9.868 1.00 0.00 C ATOM 284 O PRO A 19 -1.145 0.660 10.390 1.00 0.00 O ATOM 285 CB PRO A 19 -2.675 3.355 11.453 1.00 0.00 C ATOM 286 CG PRO A 19 -3.955 3.288 12.277 1.00 0.00 C ATOM 287 CD PRO A 19 -4.318 1.804 12.252 1.00 0.00 C ATOM 0 HA PRO A 19 -3.295 2.724 9.440 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.797 3.129 12.059 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.523 4.348 11.030 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.796 3.645 13.294 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.744 3.902 11.843 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.813 1.257 13.048 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.388 1.654 12.392 1.00 0.00 H new ATOM 295 N GLN A 20 -0.692 2.244 8.939 1.00 0.00 N ATOM 296 CA GLN A 20 -0.950 3.456 8.076 1.00 0.00 C ATOM 297 C GLN A 20 -1.608 3.120 6.705 1.00 0.00 C ATOM 298 O GLN A 20 -2.428 3.921 6.247 1.00 0.00 O ATOM 299 CB GLN A 20 0.300 4.380 8.043 1.00 0.00 C ATOM 300 CG GLN A 20 1.635 3.857 7.439 1.00 0.00 C ATOM 301 CD GLN A 20 1.892 4.226 5.976 1.00 0.00 C ATOM 302 OE1 GLN A 20 2.617 5.176 5.683 1.00 0.00 O ATOM 303 NE2 GLN A 20 1.314 3.501 5.034 1.00 0.00 N ATOM 0 H GLN A 20 0.224 1.835 8.754 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.731 4.056 8.543 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.025 5.279 7.492 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.505 4.685 9.069 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.459 4.240 8.041 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.652 2.771 7.529 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.715 2.716 5.290 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.467 3.727 4.051 1.00 0.00 H new ATOM 312 N LEU A 21 -1.304 1.939 6.110 1.00 0.00 N ATOM 313 CA LEU A 21 -1.792 1.501 4.766 1.00 0.00 C ATOM 314 C LEU A 21 -3.307 1.212 4.757 1.00 0.00 C ATOM 315 O LEU A 21 -4.090 1.755 3.979 1.00 0.00 O ATOM 316 CB LEU A 21 -1.020 0.265 4.180 1.00 0.00 C ATOM 317 CG LEU A 21 0.518 0.384 3.857 1.00 0.00 C ATOM 318 CD1 LEU A 21 1.199 -0.998 3.735 1.00 0.00 C ATOM 319 CD2 LEU A 21 0.841 1.222 2.591 1.00 0.00 C ATOM 320 OXT LEU A 21 -3.671 0.291 5.707 1.00 0.00 O ATOM 0 H LEU A 21 -0.701 1.247 6.555 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.587 2.352 4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.142 -0.558 4.884 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.524 -0.026 3.259 1.00 0.00 H new ATOM 0 HG LEU A 21 0.925 0.919 4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.257 -0.864 3.512 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.092 -1.540 4.674 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.728 -1.566 2.933 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.920 1.253 2.441 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.367 0.766 1.722 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.463 2.236 2.720 1.00 0.00 H new TER 333 LEU A 21