USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 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+ -169:sc= -0.0209 (180deg=-0.252) 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 -176:sc= -0.0364 (180deg=-0.0527) USER MOD Single : A 4 LYS NZ :NH3+ 177:sc= -0.0122 (180deg=-0.0218) 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= -0.962 K(o=-0.96,f=0.077) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.408 6.080 -0.292 1.00 0.00 N ATOM 2 CA SER A 1 1.280 6.061 0.897 1.00 0.00 C ATOM 3 C SER A 1 0.574 6.750 2.083 1.00 0.00 C ATOM 4 O SER A 1 -0.024 7.821 1.925 1.00 0.00 O ATOM 5 CB SER A 1 2.593 6.777 0.557 1.00 0.00 C ATOM 6 OG SER A 1 3.484 6.731 1.663 1.00 0.00 O ATOM 0 H1 SER A 1 0.806 5.458 -1.024 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.541 5.745 -0.032 1.00 0.00 H new ATOM 0 H3 SER A 1 0.343 7.051 -0.660 1.00 0.00 H new ATOM 0 HA SER A 1 1.494 5.032 1.185 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.056 6.308 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.390 7.814 0.288 1.00 0.00 H new ATOM 0 HG SER A 1 4.318 7.190 1.431 1.00 0.00 H new ATOM 13 N SER A 2 0.695 6.138 3.293 1.00 0.00 N ATOM 14 CA SER A 2 0.119 6.611 4.597 1.00 0.00 C ATOM 15 C SER A 2 -1.442 6.558 4.601 1.00 0.00 C ATOM 16 O SER A 2 -2.128 7.511 4.212 1.00 0.00 O ATOM 17 CB SER A 2 0.674 7.961 5.122 1.00 0.00 C ATOM 18 OG SER A 2 0.202 8.204 6.439 1.00 0.00 O ATOM 0 H SER A 2 1.216 5.267 3.398 1.00 0.00 H new ATOM 0 HA SER A 2 0.477 5.887 5.329 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.764 7.942 5.116 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.365 8.771 4.462 1.00 0.00 H new ATOM 0 HG SER A 2 0.559 9.058 6.762 1.00 0.00 H new ATOM 24 N MET A 3 -1.980 5.391 5.040 1.00 0.00 N ATOM 25 CA MET A 3 -3.421 5.087 5.289 1.00 0.00 C ATOM 26 C MET A 3 -4.361 5.351 4.066 1.00 0.00 C ATOM 27 O MET A 3 -4.903 6.445 3.882 1.00 0.00 O ATOM 28 CB MET A 3 -3.894 5.663 6.665 1.00 0.00 C ATOM 29 CG MET A 3 -5.197 5.116 7.278 1.00 0.00 C ATOM 30 SD MET A 3 -6.614 5.706 6.338 1.00 0.00 S ATOM 31 CE MET A 3 -7.932 4.963 7.313 1.00 0.00 C ATOM 0 H MET A 3 -1.387 4.586 5.243 1.00 0.00 H new ATOM 0 HA MET A 3 -3.511 4.005 5.390 1.00 0.00 H new ATOM 0 HB2 MET A 3 -3.093 5.500 7.386 1.00 0.00 H new ATOM 0 HB3 MET A 3 -4.007 6.741 6.553 1.00 0.00 H new ATOM 0 HG2 MET A 3 -5.179 4.026 7.279 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.281 5.434 8.317 1.00 0.00 H new ATOM 0 HE1 MET A 3 -8.893 5.162 6.838 1.00 0.00 H new ATOM 0 HE2 MET A 3 -7.775 3.886 7.377 1.00 0.00 H new ATOM 0 HE3 MET A 3 -7.928 5.390 8.316 1.00 0.00 H new ATOM 41 N LYS A 4 -4.584 4.249 3.324 1.00 0.00 N ATOM 42 CA LYS A 4 -5.771 3.981 2.463 1.00 0.00 C ATOM 43 C LYS A 4 -5.840 4.854 1.167 1.00 0.00 C ATOM 44 O LYS A 4 -6.134 6.041 1.307 1.00 0.00 O ATOM 45 CB LYS A 4 -7.169 3.831 3.162 1.00 0.00 C ATOM 46 CG LYS A 4 -7.358 2.814 4.345 1.00 0.00 C ATOM 47 CD LYS A 4 -6.714 1.392 4.340 1.00 0.00 C ATOM 48 CE LYS A 4 -7.226 0.341 3.340 1.00 0.00 C ATOM 49 NZ LYS A 4 -8.476 -0.312 3.767 1.00 0.00 N ATOM 0 H LYS A 4 -3.914 3.480 3.302 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.551 2.959 2.154 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.451 4.816 3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.890 3.564 2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.002 3.314 5.246 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.432 2.670 4.463 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.645 1.516 4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.829 0.976 5.341 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.386 0.818 2.373 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.458 -0.419 3.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.794 -0.971 3.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.310 -0.836 4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.208 0.410 3.926 1.00 0.00 H new ATOM 63 N LEU A 5 -5.623 4.422 -0.123 1.00 0.00 N ATOM 64 CA LEU A 5 -5.210 3.044 -0.617 1.00 0.00 C ATOM 65 C LEU A 5 -6.332 1.989 -0.323 1.00 0.00 C ATOM 66 O LEU A 5 -7.283 2.287 0.413 1.00 0.00 O ATOM 67 CB LEU A 5 -3.767 2.570 -0.157 1.00 0.00 C ATOM 68 CG LEU A 5 -2.511 3.496 -0.276 1.00 0.00 C ATOM 69 CD1 LEU A 5 -1.302 2.943 0.514 1.00 0.00 C ATOM 70 CD2 LEU A 5 -2.073 3.821 -1.732 1.00 0.00 C ATOM 0 H LEU A 5 -5.738 5.068 -0.904 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.105 3.132 -1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.849 2.286 0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.542 1.662 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.842 4.435 0.167 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.454 3.619 0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.564 2.861 1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.035 1.959 0.129 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.196 4.468 -1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.830 2.896 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.886 4.328 -2.252 1.00 0.00 H new ATOM 82 N SER A 6 -6.229 0.766 -0.901 1.00 0.00 N ATOM 83 CA SER A 6 -7.121 -0.370 -0.560 1.00 0.00 C ATOM 84 C SER A 6 -6.255 -1.602 -0.236 1.00 0.00 C ATOM 85 O SER A 6 -5.569 -2.130 -1.120 1.00 0.00 O ATOM 86 CB SER A 6 -8.102 -0.594 -1.717 1.00 0.00 C ATOM 87 OG SER A 6 -9.027 -1.616 -1.375 1.00 0.00 O ATOM 0 H SER A 6 -5.532 0.541 -1.610 1.00 0.00 H new ATOM 0 HA SER A 6 -7.721 -0.163 0.327 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.634 0.331 -1.938 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.557 -0.872 -2.619 1.00 0.00 H new ATOM 0 HG SER A 6 -9.652 -1.753 -2.117 1.00 0.00 H new ATOM 93 N PHE A 7 -6.268 -2.005 1.058 1.00 0.00 N ATOM 94 CA PHE A 7 -5.430 -3.090 1.614 1.00 0.00 C ATOM 95 C PHE A 7 -6.283 -3.838 2.673 1.00 0.00 C ATOM 96 O PHE A 7 -6.889 -3.242 3.570 1.00 0.00 O ATOM 97 CB PHE A 7 -4.132 -2.512 2.264 1.00 0.00 C ATOM 98 CG PHE A 7 -2.994 -2.231 1.259 1.00 0.00 C ATOM 99 CD1 PHE A 7 -2.928 -1.024 0.574 1.00 0.00 C ATOM 100 CD2 PHE A 7 -2.028 -3.202 1.007 1.00 0.00 C ATOM 101 CE1 PHE A 7 -1.954 -0.819 -0.384 1.00 0.00 C ATOM 102 CE2 PHE A 7 -1.048 -2.983 0.060 1.00 0.00 C ATOM 103 CZ PHE A 7 -1.016 -1.797 -0.642 1.00 0.00 C ATOM 0 H PHE A 7 -6.874 -1.575 1.756 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.117 -3.771 0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.380 -1.586 2.783 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.772 -3.213 3.017 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.641 -0.243 0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.046 -4.132 1.556 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.927 0.111 -0.933 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.305 -3.743 -0.131 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.257 -1.634 -1.393 1.00 0.00 H new ATOM 113 N ARG A 8 -6.122 -5.168 2.652 1.00 0.00 N ATOM 114 CA ARG A 8 -5.919 -6.051 3.847 1.00 0.00 C ATOM 115 C ARG A 8 -5.301 -5.570 5.219 1.00 0.00 C ATOM 116 O ARG A 8 -5.305 -6.339 6.186 1.00 0.00 O ATOM 117 CB ARG A 8 -5.148 -7.327 3.343 1.00 0.00 C ATOM 118 CG ARG A 8 -3.704 -7.259 2.741 1.00 0.00 C ATOM 119 CD ARG A 8 -3.653 -6.929 1.238 1.00 0.00 C ATOM 120 NE ARG A 8 -2.271 -6.681 0.753 1.00 0.00 N ATOM 121 CZ ARG A 8 -1.559 -7.468 -0.099 1.00 0.00 C ATOM 122 NH1 ARG A 8 -1.902 -8.698 -0.508 1.00 0.00 N ATOM 123 NH2 ARG A 8 -0.426 -6.980 -0.567 1.00 0.00 N ATOM 0 H ARG A 8 -6.127 -5.694 1.778 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.947 -6.165 4.190 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.101 -8.016 4.187 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.779 -7.793 2.586 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.133 -6.507 3.285 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.210 -8.216 2.907 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.089 -7.753 0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.266 -6.049 1.042 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.810 -5.837 1.092 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.768 -9.123 -0.176 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.297 -9.209 -1.151 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.118 -6.049 -0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.141 -7.534 -1.209 1.00 0.00 H new ATOM 137 N ALA A 9 -4.718 -4.366 5.308 1.00 0.00 N ATOM 138 CA ALA A 9 -3.308 -4.202 5.691 1.00 0.00 C ATOM 139 C ALA A 9 -2.692 -4.947 6.921 1.00 0.00 C ATOM 140 O ALA A 9 -3.337 -4.926 7.968 1.00 0.00 O ATOM 141 CB ALA A 9 -3.011 -2.708 5.854 1.00 0.00 C ATOM 0 H ALA A 9 -5.203 -3.489 5.119 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.820 -4.711 4.860 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.967 -2.573 6.138 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.199 -2.195 4.911 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.655 -2.291 6.629 1.00 0.00 H new ATOM 147 N ARG A 10 -1.457 -5.530 6.973 1.00 0.00 N ATOM 148 CA ARG A 10 -0.594 -6.028 5.847 1.00 0.00 C ATOM 149 C ARG A 10 0.538 -6.959 6.390 1.00 0.00 C ATOM 150 O ARG A 10 0.631 -8.128 6.015 1.00 0.00 O ATOM 151 CB ARG A 10 -0.008 -4.902 4.876 1.00 0.00 C ATOM 152 CG ARG A 10 -0.081 -5.176 3.355 1.00 0.00 C ATOM 153 CD ARG A 10 0.953 -6.132 2.708 1.00 0.00 C ATOM 154 NE ARG A 10 0.785 -7.539 3.173 1.00 0.00 N ATOM 155 CZ ARG A 10 1.102 -8.671 2.496 1.00 0.00 C ATOM 156 NH1 ARG A 10 1.604 -8.731 1.254 1.00 0.00 N ATOM 157 NH2 ARG A 10 0.898 -9.819 3.115 1.00 0.00 N ATOM 0 H ARG A 10 -0.999 -5.677 7.873 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.268 -6.601 5.210 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.538 -3.971 5.078 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.037 -4.737 5.140 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.073 -5.573 3.140 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.004 -4.216 2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.851 -6.095 1.623 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.960 -5.790 2.946 1.00 0.00 H new ATOM 0 HE ARG A 10 0.387 -7.664 4.104 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.780 -7.872 0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.810 -9.636 0.830 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.517 -9.828 4.061 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.121 -10.697 2.647 1.00 0.00 H new ATOM 171 N ALA A 11 1.496 -6.369 7.140 1.00 0.00 N ATOM 172 CA ALA A 11 2.964 -6.358 6.808 1.00 0.00 C ATOM 173 C ALA A 11 3.685 -5.138 7.481 1.00 0.00 C ATOM 174 O ALA A 11 4.881 -5.244 7.774 1.00 0.00 O ATOM 175 CB ALA A 11 3.421 -6.338 5.317 1.00 0.00 C ATOM 0 H ALA A 11 1.282 -5.877 8.007 1.00 0.00 H new ATOM 0 HA ALA A 11 3.243 -7.339 7.192 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.510 -6.332 5.270 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.041 -7.224 4.808 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.032 -5.444 4.829 1.00 0.00 H new ATOM 181 N TYR A 12 2.966 -4.007 7.694 1.00 0.00 N ATOM 182 CA TYR A 12 3.501 -2.698 8.159 1.00 0.00 C ATOM 183 C TYR A 12 2.810 -2.298 9.513 1.00 0.00 C ATOM 184 O TYR A 12 3.534 -2.173 10.506 1.00 0.00 O ATOM 185 CB TYR A 12 3.432 -1.581 7.067 1.00 0.00 C ATOM 186 CG TYR A 12 3.652 -1.894 5.565 1.00 0.00 C ATOM 187 CD1 TYR A 12 2.602 -2.434 4.829 1.00 0.00 C ATOM 188 CD2 TYR A 12 4.839 -1.585 4.917 1.00 0.00 C ATOM 189 CE1 TYR A 12 2.735 -2.661 3.474 1.00 0.00 C ATOM 190 CE2 TYR A 12 4.962 -1.800 3.557 1.00 0.00 C ATOM 191 CZ TYR A 12 3.917 -2.344 2.838 1.00 0.00 C ATOM 192 OH TYR A 12 4.038 -2.530 1.486 1.00 0.00 O ATOM 0 H TYR A 12 1.958 -3.979 7.541 1.00 0.00 H new ATOM 0 HA TYR A 12 4.568 -2.811 8.348 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.449 -1.117 7.152 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.167 -0.824 7.343 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.673 -2.678 5.323 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.668 -1.176 5.476 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.916 -3.086 2.913 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.882 -1.541 3.054 1.00 0.00 H new ATOM 0 HH TYR A 12 4.933 -2.256 1.197 1.00 0.00 H new ATOM 202 N GLY A 13 1.458 -2.108 9.551 1.00 0.00 N ATOM 203 CA GLY A 13 0.673 -1.852 10.776 1.00 0.00 C ATOM 204 C GLY A 13 -0.504 -2.839 10.738 1.00 0.00 C ATOM 205 O GLY A 13 -1.304 -2.810 9.796 1.00 0.00 O ATOM 0 H GLY A 13 0.882 -2.131 8.710 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.281 -2.004 11.668 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.318 -0.822 10.804 1.00 0.00 H new ATOM 209 N PHE A 14 -0.530 -3.747 11.725 1.00 0.00 N ATOM 210 CA PHE A 14 -1.031 -5.145 11.531 1.00 0.00 C ATOM 211 C PHE A 14 -2.564 -5.251 11.782 1.00 0.00 C ATOM 212 O PHE A 14 -3.041 -5.795 12.788 1.00 0.00 O ATOM 213 CB PHE A 14 -0.145 -6.085 12.414 1.00 0.00 C ATOM 214 CG PHE A 14 1.372 -6.127 12.106 1.00 0.00 C ATOM 215 CD1 PHE A 14 2.192 -5.142 12.650 1.00 0.00 C ATOM 216 CD2 PHE A 14 1.835 -6.885 11.040 1.00 0.00 C ATOM 217 CE1 PHE A 14 3.322 -4.750 11.978 1.00 0.00 C ATOM 218 CE2 PHE A 14 2.993 -6.519 10.404 1.00 0.00 C ATOM 219 CZ PHE A 14 3.683 -5.398 10.817 1.00 0.00 C ATOM 0 H PHE A 14 -0.212 -3.552 12.674 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.929 -5.466 10.494 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.270 -5.786 13.455 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.536 -7.099 12.324 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.940 -4.688 13.597 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.287 -7.757 10.714 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.925 -3.938 12.357 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.365 -7.109 9.579 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.509 -5.027 10.228 1.00 0.00 H new ATOM 229 N ARG A 15 -3.321 -4.583 10.877 1.00 0.00 N ATOM 230 CA ARG A 15 -4.553 -3.827 11.265 1.00 0.00 C ATOM 231 C ARG A 15 -5.618 -3.997 10.133 1.00 0.00 C ATOM 232 O ARG A 15 -6.546 -4.782 10.356 1.00 0.00 O ATOM 233 CB ARG A 15 -4.215 -2.344 11.673 1.00 0.00 C ATOM 234 CG ARG A 15 -3.401 -2.113 12.989 1.00 0.00 C ATOM 235 CD ARG A 15 -2.595 -0.805 13.075 1.00 0.00 C ATOM 236 NE ARG A 15 -3.443 0.359 13.460 1.00 0.00 N ATOM 237 CZ ARG A 15 -3.037 1.480 14.112 1.00 0.00 C ATOM 238 NH1 ARG A 15 -1.775 1.783 14.448 1.00 0.00 N ATOM 239 NH2 ARG A 15 -3.972 2.351 14.445 1.00 0.00 N ATOM 0 H ARG A 15 -3.108 -4.548 9.880 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.999 -4.237 12.171 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.659 -1.890 10.852 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.155 -1.799 11.761 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.095 -2.143 13.829 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.712 -2.948 13.115 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.792 -0.923 13.803 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.125 -0.606 12.112 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.430 0.309 13.208 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.017 1.143 14.213 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.573 2.654 14.939 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.948 2.166 14.211 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.719 3.209 14.936 1.00 0.00 H new ATOM 253 N GLY A 16 -5.530 -3.284 8.967 1.00 0.00 N ATOM 254 CA GLY A 16 -6.581 -3.226 7.918 1.00 0.00 C ATOM 255 C GLY A 16 -7.967 -2.705 8.439 1.00 0.00 C ATOM 256 O GLY A 16 -8.619 -3.592 9.001 1.00 0.00 O ATOM 0 H GLY A 16 -4.709 -2.726 8.733 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.240 -2.578 7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.713 -4.221 7.494 1.00 0.00 H new ATOM 260 N PRO A 17 -8.451 -1.409 8.360 1.00 0.00 N ATOM 261 CA PRO A 17 -7.894 -0.315 7.517 1.00 0.00 C ATOM 262 C PRO A 17 -6.766 0.513 8.216 1.00 0.00 C ATOM 263 O PRO A 17 -7.024 1.599 8.754 1.00 0.00 O ATOM 264 CB PRO A 17 -9.161 0.454 7.100 1.00 0.00 C ATOM 265 CG PRO A 17 -10.135 0.313 8.262 1.00 0.00 C ATOM 266 CD PRO A 17 -9.819 -1.068 8.819 1.00 0.00 C ATOM 0 HA PRO A 17 -7.336 -0.660 6.647 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.935 1.502 6.904 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.584 0.043 6.183 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.985 1.092 9.009 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.171 0.385 7.930 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.873 -1.068 9.908 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.541 -1.803 8.464 1.00 0.00 H new ATOM 274 N GLY A 18 -5.513 -0.009 8.189 1.00 0.00 N ATOM 275 CA GLY A 18 -4.275 0.763 8.531 1.00 0.00 C ATOM 276 C GLY A 18 -4.269 1.643 9.843 1.00 0.00 C ATOM 277 O GLY A 18 -5.111 1.313 10.688 1.00 0.00 O ATOM 0 H GLY A 18 -5.325 -0.978 7.930 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.452 0.052 8.606 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.053 1.421 7.691 1.00 0.00 H new ATOM 281 N PRO A 19 -3.443 2.737 10.067 1.00 0.00 N ATOM 282 CA PRO A 19 -2.291 3.190 9.224 1.00 0.00 C ATOM 283 C PRO A 19 -1.099 2.164 9.147 1.00 0.00 C ATOM 284 O PRO A 19 -1.105 1.211 9.928 1.00 0.00 O ATOM 285 CB PRO A 19 -1.866 4.533 9.837 1.00 0.00 C ATOM 286 CG PRO A 19 -3.066 4.988 10.654 1.00 0.00 C ATOM 287 CD PRO A 19 -3.656 3.684 11.181 1.00 0.00 C ATOM 0 HA PRO A 19 -2.593 3.281 8.181 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.982 4.419 10.464 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.617 5.259 9.063 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.770 5.651 11.467 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.784 5.534 10.042 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.154 3.354 12.090 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -4.714 3.790 11.422 1.00 0.00 H new ATOM 295 N GLN A 20 -0.018 2.196 8.328 1.00 0.00 N ATOM 296 CA GLN A 20 0.316 3.185 7.234 1.00 0.00 C ATOM 297 C GLN A 20 -0.091 2.766 5.777 1.00 0.00 C ATOM 298 O GLN A 20 0.154 3.539 4.842 1.00 0.00 O ATOM 299 CB GLN A 20 1.811 3.646 7.320 1.00 0.00 C ATOM 300 CG GLN A 20 2.949 2.582 7.300 1.00 0.00 C ATOM 301 CD GLN A 20 3.322 2.087 8.708 1.00 0.00 C ATOM 302 OE1 GLN A 20 4.106 2.722 9.412 1.00 0.00 O ATOM 303 NE2 GLN A 20 2.763 0.971 9.150 1.00 0.00 N ATOM 0 H GLN A 20 0.707 1.484 8.409 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.330 4.039 7.438 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.989 4.329 6.490 1.00 0.00 H new ATOM 0 HB3 GLN A 20 1.921 4.224 8.238 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.637 1.733 6.692 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.832 3.009 6.823 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.115 0.455 8.555 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.981 0.627 10.085 1.00 0.00 H new ATOM 312 N LEU A 21 -0.682 1.570 5.577 1.00 0.00 N ATOM 313 CA LEU A 21 -1.347 1.171 4.297 1.00 0.00 C ATOM 314 C LEU A 21 -2.757 0.627 4.580 1.00 0.00 C ATOM 315 O LEU A 21 -3.187 0.316 5.691 1.00 0.00 O ATOM 316 CB LEU A 21 -0.467 0.217 3.413 1.00 0.00 C ATOM 317 CG LEU A 21 0.807 0.858 2.719 1.00 0.00 C ATOM 318 CD1 LEU A 21 2.072 0.975 3.609 1.00 0.00 C ATOM 319 CD2 LEU A 21 1.185 0.190 1.377 1.00 0.00 C ATOM 320 OXT LEU A 21 -3.504 0.573 3.432 1.00 0.00 O ATOM 0 H LEU A 21 -0.717 0.845 6.294 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.460 2.065 3.684 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.133 -0.612 4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.102 -0.206 2.634 1.00 0.00 H new ATOM 0 HG LEU A 21 0.464 1.875 2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.881 1.426 3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.851 1.598 4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.374 -0.017 3.944 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.065 0.681 0.961 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.403 -0.865 1.544 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.354 0.282 0.678 1.00 0.00 H new TER 333 LEU A 21