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 43:sc= 0.638 USER MOD Single : A 3 MET CE :methyl 173:sc= 0 (180deg=-0.0378) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -108:sc= 0.943 USER MOD Single : A 20 GLN : amide:sc= -0.104 X(o=-0.1,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.997 6.151 0.957 1.00 0.00 N ATOM 2 CA SER A 1 0.017 5.372 1.734 1.00 0.00 C ATOM 3 C SER A 1 -0.349 6.158 3.010 1.00 0.00 C ATOM 4 O SER A 1 0.542 6.517 3.791 1.00 0.00 O ATOM 5 CB SER A 1 0.614 4.005 2.090 1.00 0.00 C ATOM 6 OG SER A 1 0.865 3.252 0.910 1.00 0.00 O ATOM 0 H1 SER A 1 1.250 5.629 0.094 1.00 0.00 H new ATOM 0 H2 SER A 1 0.583 7.069 0.697 1.00 0.00 H new ATOM 0 H3 SER A 1 1.851 6.306 1.531 1.00 0.00 H new ATOM 0 HA SER A 1 -0.886 5.210 1.146 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.541 4.140 2.647 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.071 3.459 2.739 1.00 0.00 H new ATOM 0 HG SER A 1 1.247 2.383 1.152 1.00 0.00 H new ATOM 13 N SER A 2 -1.664 6.442 3.192 1.00 0.00 N ATOM 14 CA SER A 2 -2.244 7.017 4.446 1.00 0.00 C ATOM 15 C SER A 2 -3.762 6.653 4.499 1.00 0.00 C ATOM 16 O SER A 2 -4.628 7.460 4.136 1.00 0.00 O ATOM 17 CB SER A 2 -1.996 8.543 4.590 1.00 0.00 C ATOM 18 OG SER A 2 -2.632 9.235 3.525 1.00 0.00 O ATOM 0 H SER A 2 -2.364 6.279 2.468 1.00 0.00 H new ATOM 0 HA SER A 2 -1.733 6.577 5.302 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.382 8.895 5.547 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.926 8.749 4.583 1.00 0.00 H new ATOM 0 HG SER A 2 -3.525 8.859 3.377 1.00 0.00 H new ATOM 24 N MET A 3 -4.080 5.405 4.957 1.00 0.00 N ATOM 25 CA MET A 3 -5.455 4.832 5.138 1.00 0.00 C ATOM 26 C MET A 3 -6.402 4.928 3.886 1.00 0.00 C ATOM 27 O MET A 3 -6.409 5.922 3.157 1.00 0.00 O ATOM 28 CB MET A 3 -6.074 5.292 6.504 1.00 0.00 C ATOM 29 CG MET A 3 -7.323 4.540 7.008 1.00 0.00 C ATOM 30 SD MET A 3 -8.095 5.452 8.363 1.00 0.00 S ATOM 31 CE MET A 3 -9.781 4.804 8.294 1.00 0.00 C ATOM 0 H MET A 3 -3.354 4.740 5.223 1.00 0.00 H new ATOM 0 HA MET A 3 -5.337 3.751 5.205 1.00 0.00 H new ATOM 0 HB2 MET A 3 -5.301 5.211 7.268 1.00 0.00 H new ATOM 0 HB3 MET A 3 -6.329 6.348 6.419 1.00 0.00 H new ATOM 0 HG2 MET A 3 -8.035 4.415 6.192 1.00 0.00 H new ATOM 0 HG3 MET A 3 -7.044 3.541 7.344 1.00 0.00 H new ATOM 0 HE1 MET A 3 -10.349 5.177 9.146 1.00 0.00 H new ATOM 0 HE2 MET A 3 -10.258 5.129 7.369 1.00 0.00 H new ATOM 0 HE3 MET A 3 -9.754 3.715 8.325 1.00 0.00 H new ATOM 41 N LYS A 4 -7.197 3.844 3.680 1.00 0.00 N ATOM 42 CA LYS A 4 -8.243 3.685 2.608 1.00 0.00 C ATOM 43 C LYS A 4 -7.777 4.077 1.159 1.00 0.00 C ATOM 44 O LYS A 4 -8.243 5.064 0.574 1.00 0.00 O ATOM 45 CB LYS A 4 -9.621 4.301 3.061 1.00 0.00 C ATOM 46 CG LYS A 4 -10.406 3.591 4.210 1.00 0.00 C ATOM 47 CD LYS A 4 -11.213 2.334 3.796 1.00 0.00 C ATOM 48 CE LYS A 4 -11.827 1.579 4.979 1.00 0.00 C ATOM 49 NZ LYS A 4 -12.608 0.427 4.504 1.00 0.00 N ATOM 0 H LYS A 4 -7.132 3.018 4.275 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.410 2.614 2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.440 5.331 3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.272 4.339 2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.697 3.305 4.987 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.093 4.311 4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.009 2.633 3.114 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.559 1.658 3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.038 1.239 5.650 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.468 2.249 5.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.018 -0.074 5.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.372 0.759 3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.987 -0.219 3.976 1.00 0.00 H new ATOM 63 N LEU A 5 -6.824 3.276 0.621 1.00 0.00 N ATOM 64 CA LEU A 5 -6.205 3.484 -0.726 1.00 0.00 C ATOM 65 C LEU A 5 -5.876 2.089 -1.344 1.00 0.00 C ATOM 66 O LEU A 5 -6.502 1.749 -2.354 1.00 0.00 O ATOM 67 CB LEU A 5 -4.983 4.482 -0.774 1.00 0.00 C ATOM 68 CG LEU A 5 -5.054 5.894 -0.093 1.00 0.00 C ATOM 69 CD1 LEU A 5 -3.653 6.520 0.119 1.00 0.00 C ATOM 70 CD2 LEU A 5 -5.973 6.914 -0.818 1.00 0.00 C ATOM 0 H LEU A 5 -6.456 2.459 1.108 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.944 4.002 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.131 3.961 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.750 4.648 -1.826 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.508 5.689 0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.758 7.496 0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.056 5.869 0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.157 6.637 -0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.962 7.861 -0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.612 7.071 -1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.991 6.527 -0.851 1.00 0.00 H new ATOM 82 N SER A 6 -4.936 1.302 -0.746 1.00 0.00 N ATOM 83 CA SER A 6 -4.588 -0.073 -1.179 1.00 0.00 C ATOM 84 C SER A 6 -5.148 -1.173 -0.237 1.00 0.00 C ATOM 85 O SER A 6 -5.859 -2.037 -0.762 1.00 0.00 O ATOM 86 CB SER A 6 -3.076 -0.140 -1.442 1.00 0.00 C ATOM 87 OG SER A 6 -2.708 -1.439 -1.885 1.00 0.00 O ATOM 0 H SER A 6 -4.395 1.614 0.060 1.00 0.00 H new ATOM 0 HA SER A 6 -5.091 -0.299 -2.119 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.798 0.600 -2.193 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.531 0.109 -0.532 1.00 0.00 H new ATOM 0 HG SER A 6 -1.742 -1.467 -2.050 1.00 0.00 H new ATOM 93 N PHE A 7 -4.921 -1.155 1.121 1.00 0.00 N ATOM 94 CA PHE A 7 -5.632 -2.019 2.124 1.00 0.00 C ATOM 95 C PHE A 7 -5.379 -3.567 1.926 1.00 0.00 C ATOM 96 O PHE A 7 -5.008 -3.956 0.817 1.00 0.00 O ATOM 97 CB PHE A 7 -7.152 -1.627 2.297 1.00 0.00 C ATOM 98 CG PHE A 7 -7.620 -0.943 3.620 1.00 0.00 C ATOM 99 CD1 PHE A 7 -7.135 0.301 4.015 1.00 0.00 C ATOM 100 CD2 PHE A 7 -8.589 -1.548 4.416 1.00 0.00 C ATOM 101 CE1 PHE A 7 -7.551 0.884 5.195 1.00 0.00 C ATOM 102 CE2 PHE A 7 -9.006 -0.961 5.595 1.00 0.00 C ATOM 103 CZ PHE A 7 -8.480 0.249 5.990 1.00 0.00 C ATOM 0 H PHE A 7 -4.234 -0.535 1.550 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.168 -1.799 3.086 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.414 -0.962 1.474 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.741 -2.536 2.172 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.423 0.817 3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.020 -2.489 4.108 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.148 1.840 5.496 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.747 -1.452 6.209 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.795 0.699 6.920 1.00 0.00 H new ATOM 113 N ARG A 8 -5.513 -4.558 2.843 1.00 0.00 N ATOM 114 CA ARG A 8 -6.148 -4.494 4.176 1.00 0.00 C ATOM 115 C ARG A 8 -5.064 -4.258 5.252 1.00 0.00 C ATOM 116 O ARG A 8 -4.305 -5.163 5.616 1.00 0.00 O ATOM 117 CB ARG A 8 -6.966 -5.804 4.387 1.00 0.00 C ATOM 118 CG ARG A 8 -8.009 -5.871 5.538 1.00 0.00 C ATOM 119 CD ARG A 8 -9.264 -4.964 5.539 1.00 0.00 C ATOM 120 NE ARG A 8 -10.110 -4.951 4.308 1.00 0.00 N ATOM 121 CZ ARG A 8 -11.117 -5.811 4.008 1.00 0.00 C ATOM 122 NH1 ARG A 8 -11.532 -6.836 4.767 1.00 0.00 N ATOM 123 NH2 ARG A 8 -11.746 -5.620 2.864 1.00 0.00 N ATOM 0 H ARG A 8 -5.151 -5.492 2.651 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.842 -3.657 4.257 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.491 -6.016 3.456 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.253 -6.614 4.543 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.361 -6.901 5.588 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.472 -5.672 6.466 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.894 -5.264 6.376 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.939 -3.942 5.734 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.911 -4.222 3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.078 -7.025 5.661 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.301 -7.426 4.450 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.468 -4.853 2.251 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.510 -6.239 2.592 1.00 0.00 H new ATOM 137 N ALA A 9 -5.127 -3.050 5.826 1.00 0.00 N ATOM 138 CA ALA A 9 -4.960 -2.855 7.281 1.00 0.00 C ATOM 139 C ALA A 9 -5.952 -1.759 7.707 1.00 0.00 C ATOM 140 O ALA A 9 -5.919 -0.617 7.237 1.00 0.00 O ATOM 141 CB ALA A 9 -3.553 -2.459 7.745 1.00 0.00 C ATOM 0 H ALA A 9 -5.293 -2.187 5.307 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.144 -3.822 7.748 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.547 -2.343 8.829 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.844 -3.236 7.459 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.267 -1.517 7.277 1.00 0.00 H new ATOM 147 N ARG A 10 -6.805 -2.196 8.619 1.00 0.00 N ATOM 148 CA ARG A 10 -7.754 -1.360 9.414 1.00 0.00 C ATOM 149 C ARG A 10 -7.149 -0.845 10.763 1.00 0.00 C ATOM 150 O ARG A 10 -7.764 -0.005 11.427 1.00 0.00 O ATOM 151 CB ARG A 10 -8.946 -2.296 9.795 1.00 0.00 C ATOM 152 CG ARG A 10 -9.835 -2.906 8.660 1.00 0.00 C ATOM 153 CD ARG A 10 -10.529 -4.248 8.991 1.00 0.00 C ATOM 154 NE ARG A 10 -9.544 -5.375 9.083 1.00 0.00 N ATOM 155 CZ ARG A 10 -9.758 -6.672 8.740 1.00 0.00 C ATOM 156 NH1 ARG A 10 -10.914 -7.189 8.300 1.00 0.00 N ATOM 157 NH2 ARG A 10 -8.737 -7.501 8.849 1.00 0.00 N ATOM 0 H ARG A 10 -6.875 -3.186 8.853 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.025 -0.491 8.814 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.539 -3.125 10.374 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -9.603 -1.735 10.460 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.602 -2.178 8.396 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.214 -3.049 7.776 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.066 -4.157 9.935 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.269 -4.474 8.223 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.617 -5.144 9.440 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.734 -6.591 8.198 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.974 -8.180 8.067 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.835 -7.158 9.179 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.850 -8.484 8.603 1.00 0.00 H new ATOM 171 N ALA A 11 -6.032 -1.449 11.214 1.00 0.00 N ATOM 172 CA ALA A 11 -5.950 -2.054 12.555 1.00 0.00 C ATOM 173 C ALA A 11 -4.908 -1.416 13.526 1.00 0.00 C ATOM 174 O ALA A 11 -5.295 -1.315 14.690 1.00 0.00 O ATOM 175 CB ALA A 11 -5.647 -3.537 12.332 1.00 0.00 C ATOM 0 H ALA A 11 -5.174 -1.530 10.668 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.898 -1.879 13.063 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.574 -4.042 13.295 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.448 -3.988 11.746 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.703 -3.639 11.796 1.00 0.00 H new ATOM 181 N TYR A 12 -3.629 -0.989 13.336 1.00 0.00 N ATOM 182 CA TYR A 12 -2.878 -0.796 12.059 1.00 0.00 C ATOM 183 C TYR A 12 -1.412 -1.288 12.201 1.00 0.00 C ATOM 184 O TYR A 12 -0.768 -1.004 13.219 1.00 0.00 O ATOM 185 CB TYR A 12 -2.874 0.712 11.698 1.00 0.00 C ATOM 186 CG TYR A 12 -4.191 1.282 11.123 1.00 0.00 C ATOM 187 CD1 TYR A 12 -4.497 1.155 9.770 1.00 0.00 C ATOM 188 CD2 TYR A 12 -5.070 1.977 11.946 1.00 0.00 C ATOM 189 CE1 TYR A 12 -5.658 1.701 9.259 1.00 0.00 C ATOM 190 CE2 TYR A 12 -6.224 2.527 11.423 1.00 0.00 C ATOM 191 CZ TYR A 12 -6.525 2.380 10.087 1.00 0.00 C ATOM 192 OH TYR A 12 -7.690 2.900 9.591 1.00 0.00 O ATOM 0 H TYR A 12 -3.046 -0.750 14.138 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.366 -1.375 11.275 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.619 1.278 12.594 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.080 0.888 10.973 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.821 0.625 9.115 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.850 2.087 12.998 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.887 1.596 8.209 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.895 3.076 12.066 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.618 3.876 9.543 1.00 0.00 H new ATOM 202 N GLY A 13 -0.893 -1.948 11.140 1.00 0.00 N ATOM 203 CA GLY A 13 0.553 -2.278 10.998 1.00 0.00 C ATOM 204 C GLY A 13 0.976 -3.731 11.261 1.00 0.00 C ATOM 205 O GLY A 13 1.856 -3.946 12.099 1.00 0.00 O ATOM 0 H GLY A 13 -1.461 -2.269 10.356 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.860 -2.016 9.986 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.113 -1.636 11.678 1.00 0.00 H new ATOM 209 N PHE A 14 0.368 -4.700 10.538 1.00 0.00 N ATOM 210 CA PHE A 14 0.542 -6.183 10.769 1.00 0.00 C ATOM 211 C PHE A 14 0.338 -7.060 9.482 1.00 0.00 C ATOM 212 O PHE A 14 0.702 -8.239 9.476 1.00 0.00 O ATOM 213 CB PHE A 14 -0.362 -6.767 11.928 1.00 0.00 C ATOM 214 CG PHE A 14 -0.776 -5.854 13.102 1.00 0.00 C ATOM 215 CD1 PHE A 14 0.164 -5.418 14.032 1.00 0.00 C ATOM 216 CD2 PHE A 14 -2.008 -5.220 13.034 1.00 0.00 C ATOM 217 CE1 PHE A 14 -0.070 -4.273 14.757 1.00 0.00 C ATOM 218 CE2 PHE A 14 -2.247 -4.103 13.789 1.00 0.00 C ATOM 219 CZ PHE A 14 -1.257 -3.591 14.593 1.00 0.00 C ATOM 0 H PHE A 14 -0.266 -4.489 9.767 1.00 0.00 H new ATOM 0 HA PHE A 14 1.586 -6.252 11.075 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.276 -7.145 11.470 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.162 -7.625 12.350 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.075 -5.978 14.184 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.779 -5.608 12.385 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.673 -3.910 15.452 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.214 -3.624 13.753 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.410 -2.649 15.099 1.00 0.00 H new ATOM 229 N ARG A 15 -0.340 -6.501 8.456 1.00 0.00 N ATOM 230 CA ARG A 15 -1.345 -7.207 7.591 1.00 0.00 C ATOM 231 C ARG A 15 -1.389 -6.648 6.128 1.00 0.00 C ATOM 232 O ARG A 15 -1.395 -7.474 5.209 1.00 0.00 O ATOM 233 CB ARG A 15 -2.777 -7.294 8.231 1.00 0.00 C ATOM 234 CG ARG A 15 -3.390 -5.989 8.800 1.00 0.00 C ATOM 235 CD ARG A 15 -4.734 -6.071 9.514 1.00 0.00 C ATOM 236 NE ARG A 15 -4.683 -6.719 10.857 1.00 0.00 N ATOM 237 CZ ARG A 15 -5.733 -6.958 11.683 1.00 0.00 C ATOM 238 NH1 ARG A 15 -7.015 -6.646 11.445 1.00 0.00 N ATOM 239 NH2 ARG A 15 -5.468 -7.556 12.830 1.00 0.00 N ATOM 0 H ARG A 15 -0.210 -5.525 8.190 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.985 -8.234 7.525 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.459 -7.684 7.476 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.741 -8.027 9.037 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.670 -5.560 9.497 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.495 -5.284 7.975 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.134 -5.063 9.626 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.432 -6.623 8.885 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.764 -7.013 11.189 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.274 -6.184 10.573 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.731 -6.871 12.136 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.509 -7.816 13.060 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.222 -7.758 13.486 1.00 0.00 H new ATOM 253 N GLY A 16 -1.417 -5.300 5.912 1.00 0.00 N ATOM 254 CA GLY A 16 -1.456 -4.649 4.575 1.00 0.00 C ATOM 255 C GLY A 16 -0.264 -5.001 3.614 1.00 0.00 C ATOM 256 O GLY A 16 -0.651 -5.479 2.540 1.00 0.00 O ATOM 0 H GLY A 16 -1.413 -4.627 6.679 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.389 -4.925 4.084 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.478 -3.569 4.717 1.00 0.00 H new ATOM 260 N PRO A 17 1.090 -4.841 3.868 1.00 0.00 N ATOM 261 CA PRO A 17 1.714 -4.289 5.109 1.00 0.00 C ATOM 262 C PRO A 17 1.674 -2.737 5.163 1.00 0.00 C ATOM 263 O PRO A 17 1.821 -2.093 4.116 1.00 0.00 O ATOM 264 CB PRO A 17 3.129 -4.883 5.072 1.00 0.00 C ATOM 265 CG PRO A 17 3.469 -5.111 3.603 1.00 0.00 C ATOM 266 CD PRO A 17 2.118 -5.406 2.966 1.00 0.00 C ATOM 0 HA PRO A 17 1.182 -4.559 6.021 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.846 -4.205 5.535 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.171 -5.819 5.629 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.939 -4.233 3.159 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.163 -5.942 3.476 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.051 -4.958 1.975 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.975 -6.479 2.841 1.00 0.00 H new ATOM 274 N GLY A 18 1.528 -2.178 6.384 1.00 0.00 N ATOM 275 CA GLY A 18 1.635 -0.721 6.602 1.00 0.00 C ATOM 276 C GLY A 18 0.960 -0.215 7.907 1.00 0.00 C ATOM 277 O GLY A 18 -0.250 -0.464 7.953 1.00 0.00 O ATOM 0 H GLY A 18 1.336 -2.713 7.231 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.689 -0.446 6.623 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.187 -0.205 5.752 1.00 0.00 H new ATOM 281 N PRO A 19 1.565 0.546 8.902 1.00 0.00 N ATOM 282 CA PRO A 19 0.788 1.206 9.993 1.00 0.00 C ATOM 283 C PRO A 19 0.008 2.476 9.517 1.00 0.00 C ATOM 284 O PRO A 19 0.431 3.628 9.680 1.00 0.00 O ATOM 285 CB PRO A 19 1.836 1.470 11.083 1.00 0.00 C ATOM 286 CG PRO A 19 3.057 0.635 10.718 1.00 0.00 C ATOM 287 CD PRO A 19 3.020 0.608 9.198 1.00 0.00 C ATOM 0 HA PRO A 19 -0.024 0.582 10.367 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.090 2.529 11.129 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.454 1.191 12.065 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.978 1.084 11.090 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.999 -0.368 11.140 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.482 1.496 8.767 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.551 -0.255 8.796 1.00 0.00 H new ATOM 295 N GLN A 20 -1.116 2.206 8.827 1.00 0.00 N ATOM 296 CA GLN A 20 -1.953 3.153 8.022 1.00 0.00 C ATOM 297 C GLN A 20 -2.872 2.301 7.087 1.00 0.00 C ATOM 298 O GLN A 20 -4.056 2.629 7.007 1.00 0.00 O ATOM 299 CB GLN A 20 -1.310 4.364 7.245 1.00 0.00 C ATOM 300 CG GLN A 20 -0.242 4.086 6.162 1.00 0.00 C ATOM 301 CD GLN A 20 1.159 3.823 6.716 1.00 0.00 C ATOM 302 OE1 GLN A 20 1.749 4.661 7.397 1.00 0.00 O ATOM 303 NE2 GLN A 20 1.703 2.650 6.450 1.00 0.00 N ATOM 0 H GLN A 20 -1.500 1.261 8.807 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.479 3.720 8.790 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.121 4.917 6.771 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.862 5.027 7.985 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.555 3.225 5.572 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.198 4.938 5.484 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.197 1.970 5.883 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.630 2.424 6.811 1.00 0.00 H new ATOM 312 N LEU A 21 -2.324 1.299 6.332 1.00 0.00 N ATOM 313 CA LEU A 21 -3.089 0.438 5.374 1.00 0.00 C ATOM 314 C LEU A 21 -2.271 -0.816 4.982 1.00 0.00 C ATOM 315 O LEU A 21 -1.068 -0.960 5.195 1.00 0.00 O ATOM 316 CB LEU A 21 -3.673 1.162 4.111 1.00 0.00 C ATOM 317 CG LEU A 21 -2.768 2.029 3.156 1.00 0.00 C ATOM 318 CD1 LEU A 21 -1.803 1.201 2.269 1.00 0.00 C ATOM 319 CD2 LEU A 21 -3.624 2.954 2.269 1.00 0.00 C ATOM 320 OXT LEU A 21 -3.040 -1.754 4.342 1.00 0.00 O ATOM 0 H LEU A 21 -1.332 1.065 6.372 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.976 0.137 5.931 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.136 0.393 3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.473 1.813 4.463 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.144 2.625 3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.217 1.874 1.642 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.133 0.621 2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.379 0.526 1.636 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.973 3.540 1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.297 2.352 1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.208 3.625 2.900 1.00 0.00 H new TER 333 LEU A 21