USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 192 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 ALA N :NH3+ 139:sc= 0.0363 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= -1.43! (180deg=-1.97!) USER MOD Single : A 5 LYS NZ :NH3+ 151:sc= -0.208 (180deg=-1.18) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0652 (180deg=-0.304) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.226) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.177) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.723 13.921 -0.121 1.00 0.00 N ATOM 2 CA ALA A 1 -5.694 12.902 -0.454 1.00 0.00 C ATOM 3 C ALA A 1 -5.464 11.952 0.716 1.00 0.00 C ATOM 4 O ALA A 1 -5.585 12.339 1.878 1.00 0.00 O ATOM 5 CB ALA A 1 -4.389 13.576 -0.848 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.426 14.847 -0.490 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.631 13.651 -0.552 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.833 13.979 0.912 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.059 12.318 -1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.645 12.816 -1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.555 14.210 -1.719 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.029 14.185 -0.019 1.00 0.00 H new ATOM 13 N LEU A 2 -5.127 10.706 0.396 1.00 0.00 N ATOM 14 CA LEU A 2 -4.873 9.685 1.411 1.00 0.00 C ATOM 15 C LEU A 2 -4.786 8.310 0.768 1.00 0.00 C ATOM 16 O LEU A 2 -4.052 7.438 1.225 1.00 0.00 O ATOM 17 CB LEU A 2 -5.966 9.678 2.481 1.00 0.00 C ATOM 18 CG LEU A 2 -7.371 10.016 1.971 1.00 0.00 C ATOM 19 CD1 LEU A 2 -8.288 8.810 2.090 1.00 0.00 C ATOM 20 CD2 LEU A 2 -7.950 11.199 2.734 1.00 0.00 C ATOM 0 H LEU A 2 -5.023 10.376 -0.564 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.923 9.926 1.888 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.992 8.693 2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.697 10.392 3.259 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.294 10.289 0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.281 9.070 1.723 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.886 7.988 1.498 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.356 8.506 3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.948 11.422 2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.010 10.954 3.794 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.308 12.069 2.598 1.00 0.00 H new ATOM 32 N TYR A 3 -5.541 8.130 -0.304 1.00 0.00 N ATOM 33 CA TYR A 3 -5.563 6.875 -1.031 1.00 0.00 C ATOM 34 C TYR A 3 -4.158 6.428 -1.423 1.00 0.00 C ATOM 35 O TYR A 3 -3.955 5.285 -1.837 1.00 0.00 O ATOM 36 CB TYR A 3 -6.438 7.009 -2.276 1.00 0.00 C ATOM 37 CG TYR A 3 -5.976 8.095 -3.218 1.00 0.00 C ATOM 38 CD1 TYR A 3 -4.801 7.953 -3.946 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.709 9.265 -3.377 1.00 0.00 C ATOM 40 CE1 TYR A 3 -4.370 8.946 -4.807 1.00 0.00 C ATOM 41 CE2 TYR A 3 -6.286 10.262 -4.237 1.00 0.00 C ATOM 42 CZ TYR A 3 -5.115 10.097 -4.950 1.00 0.00 C ATOM 43 OH TYR A 3 -4.686 11.085 -5.807 1.00 0.00 O ATOM 0 H TYR A 3 -6.153 8.848 -0.692 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.982 6.114 -0.373 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.449 6.057 -2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.464 7.215 -1.970 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.215 7.053 -3.838 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.624 9.398 -2.820 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.454 8.820 -5.365 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.868 11.165 -4.350 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.324 11.829 -5.794 1.00 0.00 H new ATOM 53 N LYS A 4 -3.190 7.325 -1.282 1.00 0.00 N ATOM 54 CA LYS A 4 -1.815 7.008 -1.613 1.00 0.00 C ATOM 55 C LYS A 4 -1.106 6.409 -0.409 1.00 0.00 C ATOM 56 O LYS A 4 -0.102 5.711 -0.550 1.00 0.00 O ATOM 57 CB LYS A 4 -1.084 8.257 -2.103 1.00 0.00 C ATOM 58 CG LYS A 4 -1.004 9.359 -1.060 1.00 0.00 C ATOM 59 CD LYS A 4 -1.988 10.481 -1.356 1.00 0.00 C ATOM 60 CE LYS A 4 -2.015 11.511 -0.238 1.00 0.00 C ATOM 61 NZ LYS A 4 -1.461 12.821 -0.680 1.00 0.00 N ATOM 0 H LYS A 4 -3.336 8.275 -0.941 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.811 6.271 -2.416 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.074 7.982 -2.408 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.591 8.641 -2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.211 8.943 -0.074 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.009 9.761 -1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.715 10.967 -2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.986 10.064 -1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.040 11.647 0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.440 11.141 0.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.765 13.566 -0.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.422 12.772 -0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.809 13.040 -1.635 1.00 0.00 H new ATOM 75 N LYS A 5 -1.656 6.655 0.774 1.00 0.00 N ATOM 76 CA LYS A 5 -1.096 6.104 1.991 1.00 0.00 C ATOM 77 C LYS A 5 -1.527 4.649 2.104 1.00 0.00 C ATOM 78 O LYS A 5 -0.716 3.761 2.403 1.00 0.00 O ATOM 79 CB LYS A 5 -1.544 6.914 3.216 1.00 0.00 C ATOM 80 CG LYS A 5 -2.984 6.661 3.642 1.00 0.00 C ATOM 81 CD LYS A 5 -3.649 7.930 4.152 1.00 0.00 C ATOM 82 CE LYS A 5 -2.903 8.516 5.341 1.00 0.00 C ATOM 83 NZ LYS A 5 -1.956 9.591 4.933 1.00 0.00 N ATOM 0 H LYS A 5 -2.486 7.231 0.911 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.008 6.159 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.884 6.682 4.052 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.423 7.975 2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.550 6.267 2.798 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.005 5.900 4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.691 8.667 3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.678 7.712 4.439 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.620 8.918 6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.354 7.724 5.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.846 10.271 5.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.032 9.172 4.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.328 10.082 4.095 1.00 0.00 H new ATOM 97 N PHE A 6 -2.802 4.387 1.818 1.00 0.00 N ATOM 98 CA PHE A 6 -3.279 3.019 1.863 1.00 0.00 C ATOM 99 C PHE A 6 -2.707 2.247 0.687 1.00 0.00 C ATOM 100 O PHE A 6 -2.493 1.037 0.765 1.00 0.00 O ATOM 101 CB PHE A 6 -4.818 2.935 1.923 1.00 0.00 C ATOM 102 CG PHE A 6 -5.569 3.324 0.672 1.00 0.00 C ATOM 103 CD1 PHE A 6 -5.259 2.784 -0.569 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.611 4.234 0.754 1.00 0.00 C ATOM 105 CE1 PHE A 6 -5.967 3.151 -1.697 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.322 4.602 -0.370 1.00 0.00 C ATOM 107 CZ PHE A 6 -6.999 4.064 -1.596 1.00 0.00 C ATOM 0 H PHE A 6 -3.500 5.085 1.561 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.927 2.560 2.787 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.093 1.912 2.180 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.162 3.572 2.738 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.455 2.068 -0.653 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.870 4.661 1.711 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.714 2.725 -2.657 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.132 5.312 -0.288 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.552 4.355 -2.477 1.00 0.00 H new ATOM 117 N LYS A 7 -2.418 2.971 -0.391 1.00 0.00 N ATOM 118 CA LYS A 7 -1.830 2.375 -1.573 1.00 0.00 C ATOM 119 C LYS A 7 -0.423 1.919 -1.250 1.00 0.00 C ATOM 120 O LYS A 7 0.053 0.908 -1.771 1.00 0.00 O ATOM 121 CB LYS A 7 -1.822 3.376 -2.725 1.00 0.00 C ATOM 122 CG LYS A 7 -1.070 2.899 -3.958 1.00 0.00 C ATOM 123 CD LYS A 7 0.007 3.890 -4.366 1.00 0.00 C ATOM 124 CE LYS A 7 1.049 4.059 -3.271 1.00 0.00 C ATOM 125 NZ LYS A 7 1.642 5.425 -3.273 1.00 0.00 N ATOM 0 H LYS A 7 -2.585 3.975 -0.464 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.424 1.515 -1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.851 3.600 -3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.376 4.308 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.617 1.928 -3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.770 2.760 -4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.491 3.548 -5.281 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.449 4.855 -4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.591 3.864 -2.301 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.839 3.320 -3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.347 5.499 -2.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.101 5.603 -4.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.892 6.129 -3.119 1.00 0.00 H new ATOM 139 N LYS A 8 0.225 2.648 -0.346 1.00 0.00 N ATOM 140 CA LYS A 8 1.563 2.288 0.086 1.00 0.00 C ATOM 141 C LYS A 8 1.502 0.890 0.661 1.00 0.00 C ATOM 142 O LYS A 8 2.330 0.020 0.364 1.00 0.00 O ATOM 143 CB LYS A 8 2.108 3.273 1.125 1.00 0.00 C ATOM 144 CG LYS A 8 3.121 4.255 0.558 1.00 0.00 C ATOM 145 CD LYS A 8 4.494 4.082 1.195 1.00 0.00 C ATOM 146 CE LYS A 8 5.476 5.141 0.714 1.00 0.00 C ATOM 147 NZ LYS A 8 5.396 5.348 -0.759 1.00 0.00 N ATOM 0 H LYS A 8 -0.155 3.485 0.096 1.00 0.00 H new ATOM 0 HA LYS A 8 2.242 2.325 -0.766 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.277 3.830 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.572 2.713 1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.200 4.114 -0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.770 5.274 0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.401 4.138 2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.883 3.091 0.959 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.272 6.083 1.224 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.490 4.845 0.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.216 5.903 -1.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.396 4.426 -1.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.521 5.860 -0.991 1.00 0.00 H new ATOM 161 N LYS A 9 0.469 0.676 1.460 1.00 0.00 N ATOM 162 CA LYS A 9 0.242 -0.625 2.055 1.00 0.00 C ATOM 163 C LYS A 9 -0.074 -1.639 0.967 1.00 0.00 C ATOM 164 O LYS A 9 0.134 -2.840 1.143 1.00 0.00 O ATOM 165 CB LYS A 9 -0.891 -0.572 3.083 1.00 0.00 C ATOM 166 CG LYS A 9 -0.578 0.294 4.297 1.00 0.00 C ATOM 167 CD LYS A 9 -1.688 1.298 4.571 1.00 0.00 C ATOM 168 CE LYS A 9 -2.040 1.355 6.049 1.00 0.00 C ATOM 169 NZ LYS A 9 -3.280 0.589 6.357 1.00 0.00 N ATOM 0 H LYS A 9 -0.221 1.385 1.709 1.00 0.00 H new ATOM 0 HA LYS A 9 1.149 -0.930 2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.791 -0.192 2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.113 -1.585 3.418 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.438 -0.342 5.171 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.360 0.824 4.134 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.377 2.286 4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.574 1.028 3.996 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.212 0.955 6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.171 2.394 6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.484 0.654 7.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.076 0.986 5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.147 -0.408 6.093 1.00 0.00 H new ATOM 183 N LEU A 10 -0.542 -1.150 -0.178 1.00 0.00 N ATOM 184 CA LEU A 10 -0.832 -2.031 -1.297 1.00 0.00 C ATOM 185 C LEU A 10 0.455 -2.343 -2.031 1.00 0.00 C ATOM 186 O LEU A 10 0.503 -3.235 -2.879 1.00 0.00 O ATOM 187 CB LEU A 10 -1.850 -1.407 -2.253 1.00 0.00 C ATOM 188 CG LEU A 10 -3.116 -0.888 -1.581 1.00 0.00 C ATOM 189 CD1 LEU A 10 -4.059 -0.268 -2.604 1.00 0.00 C ATOM 190 CD2 LEU A 10 -3.806 -2.009 -0.818 1.00 0.00 C ATOM 0 H LEU A 10 -0.725 -0.162 -0.351 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.269 -2.951 -0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.373 -0.584 -2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.129 -2.149 -3.001 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.835 -0.110 -0.872 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.955 0.095 -2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.560 0.564 -3.101 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.338 -1.019 -3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.708 -1.624 -0.343 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.072 -2.809 -1.509 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.132 -2.398 -0.055 1.00 0.00 H new ATOM 202 N LEU A 11 1.515 -1.623 -1.674 1.00 0.00 N ATOM 203 CA LEU A 11 2.806 -1.857 -2.277 1.00 0.00 C ATOM 204 C LEU A 11 3.386 -3.110 -1.660 1.00 0.00 C ATOM 205 O LEU A 11 3.816 -4.030 -2.355 1.00 0.00 O ATOM 206 CB LEU A 11 3.737 -0.667 -2.061 1.00 0.00 C ATOM 207 CG LEU A 11 3.141 0.687 -2.437 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.122 1.805 -2.119 1.00 0.00 C ATOM 209 CD2 LEU A 11 2.766 0.714 -3.911 1.00 0.00 C ATOM 0 H LEU A 11 1.498 -0.880 -0.975 1.00 0.00 H new ATOM 0 HA LEU A 11 2.695 -1.983 -3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.032 -0.640 -1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.645 -0.823 -2.644 1.00 0.00 H new ATOM 0 HG LEU A 11 2.237 0.841 -1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.682 2.764 -2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.346 1.800 -1.052 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.042 1.653 -2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.343 1.687 -4.161 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.656 0.539 -4.516 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.031 -0.065 -4.114 1.00 0.00 H new ATOM 221 N LYS A 12 3.338 -3.160 -0.336 1.00 0.00 N ATOM 222 CA LYS A 12 3.808 -4.331 0.382 1.00 0.00 C ATOM 223 C LYS A 12 2.922 -5.511 0.015 1.00 0.00 C ATOM 224 O LYS A 12 3.385 -6.652 -0.078 1.00 0.00 O ATOM 225 CB LYS A 12 3.809 -4.069 1.903 1.00 0.00 C ATOM 226 CG LYS A 12 2.814 -4.907 2.712 1.00 0.00 C ATOM 227 CD LYS A 12 1.940 -4.039 3.606 1.00 0.00 C ATOM 228 CE LYS A 12 1.460 -4.805 4.828 1.00 0.00 C ATOM 229 NZ LYS A 12 0.181 -5.523 4.569 1.00 0.00 N ATOM 0 H LYS A 12 2.982 -2.410 0.256 1.00 0.00 H new ATOM 0 HA LYS A 12 4.836 -4.558 0.099 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.812 -4.256 2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.594 -3.014 2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.183 -5.479 2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.358 -5.627 3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.502 -3.160 3.923 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.081 -3.680 3.039 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.224 -5.522 5.130 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.326 -4.113 5.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.124 -6.362 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.619 -4.891 4.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.144 -5.818 3.572 1.00 0.00 H new ATOM 243 N SER A 13 1.643 -5.219 -0.214 1.00 0.00 N ATOM 244 CA SER A 13 0.696 -6.246 -0.592 1.00 0.00 C ATOM 245 C SER A 13 0.896 -6.627 -2.046 1.00 0.00 C ATOM 246 O SER A 13 0.588 -7.741 -2.457 1.00 0.00 O ATOM 247 CB SER A 13 -0.735 -5.768 -0.360 1.00 0.00 C ATOM 248 OG SER A 13 -1.672 -6.669 -0.919 1.00 0.00 O ATOM 0 H SER A 13 1.248 -4.281 -0.143 1.00 0.00 H new ATOM 0 HA SER A 13 0.868 -7.125 0.030 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.918 -5.666 0.710 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.868 -4.780 -0.802 1.00 0.00 H new ATOM 0 HG SER A 13 -2.580 -6.340 -0.755 1.00 0.00 H new ATOM 254 N LEU A 14 1.433 -5.704 -2.826 1.00 0.00 N ATOM 255 CA LEU A 14 1.683 -5.982 -4.224 1.00 0.00 C ATOM 256 C LEU A 14 2.757 -7.053 -4.344 1.00 0.00 C ATOM 257 O LEU A 14 2.772 -7.831 -5.298 1.00 0.00 O ATOM 258 CB LEU A 14 2.078 -4.692 -4.967 1.00 0.00 C ATOM 259 CG LEU A 14 3.399 -4.735 -5.755 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.268 -3.951 -7.054 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.548 -4.191 -4.918 1.00 0.00 C ATOM 0 H LEU A 14 1.700 -4.769 -2.518 1.00 0.00 H new ATOM 0 HA LEU A 14 0.772 -6.358 -4.691 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.275 -4.437 -5.659 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.140 -3.883 -4.239 1.00 0.00 H new ATOM 0 HG LEU A 14 3.618 -5.775 -5.997 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.211 -3.991 -7.600 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.477 -4.387 -7.664 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.023 -2.913 -6.829 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.471 -4.232 -5.497 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.339 -3.158 -4.641 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.658 -4.793 -4.016 1.00 0.00 H new ATOM 273 N LYS A 15 3.656 -7.085 -3.366 1.00 0.00 N ATOM 274 CA LYS A 15 4.734 -8.062 -3.361 1.00 0.00 C ATOM 275 C LYS A 15 4.259 -9.426 -2.856 1.00 0.00 C ATOM 276 O LYS A 15 4.105 -10.366 -3.636 1.00 0.00 O ATOM 277 CB LYS A 15 5.899 -7.563 -2.501 1.00 0.00 C ATOM 278 CG LYS A 15 7.077 -8.526 -2.442 1.00 0.00 C ATOM 279 CD LYS A 15 6.893 -9.570 -1.349 1.00 0.00 C ATOM 280 CE LYS A 15 8.223 -10.162 -0.913 1.00 0.00 C ATOM 281 NZ LYS A 15 9.048 -10.594 -2.076 1.00 0.00 N ATOM 0 H LYS A 15 3.658 -6.447 -2.570 1.00 0.00 H new ATOM 0 HA LYS A 15 5.071 -8.185 -4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.244 -6.606 -2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.539 -7.382 -1.488 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.190 -9.023 -3.405 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.996 -7.968 -2.262 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.397 -9.116 -0.491 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.241 -10.365 -1.710 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.775 -9.424 -0.331 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.043 -11.015 -0.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.826 -11.198 -1.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.455 -11.128 -2.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.439 -9.757 -2.554 1.00 0.00 H new ATOM 295 N ARG A 16 4.063 -9.530 -1.547 1.00 0.00 N ATOM 296 CA ARG A 16 3.646 -10.785 -0.924 1.00 0.00 C ATOM 297 C ARG A 16 2.122 -10.934 -0.831 1.00 0.00 C ATOM 298 O ARG A 16 1.631 -11.903 -0.253 1.00 0.00 O ATOM 299 CB ARG A 16 4.268 -10.912 0.474 1.00 0.00 C ATOM 300 CG ARG A 16 3.982 -12.245 1.162 1.00 0.00 C ATOM 301 CD ARG A 16 3.921 -13.389 0.163 1.00 0.00 C ATOM 302 NE ARG A 16 3.464 -14.634 0.772 1.00 0.00 N ATOM 303 CZ ARG A 16 3.327 -15.776 0.102 1.00 0.00 C ATOM 304 NH1 ARG A 16 3.605 -15.828 -1.195 1.00 0.00 N ATOM 305 NH2 ARG A 16 2.912 -16.868 0.730 1.00 0.00 N ATOM 0 H ARG A 16 4.186 -8.758 -0.892 1.00 0.00 H new ATOM 0 HA ARG A 16 4.004 -11.588 -1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.347 -10.780 0.394 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.894 -10.103 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.757 -12.447 1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.037 -12.181 1.701 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.251 -13.120 -0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.909 -13.541 -0.272 1.00 0.00 H new ATOM 0 HE ARG A 16 3.237 -14.629 1.766 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.925 -14.991 -1.682 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.499 -16.705 -1.705 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.698 -16.833 1.727 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.807 -17.743 0.216 1.00 0.00 H new ATOM 319 N LEU A 17 1.376 -9.962 -1.348 1.00 0.00 N ATOM 320 CA LEU A 17 -0.088 -9.994 -1.263 1.00 0.00 C ATOM 321 C LEU A 17 -0.518 -9.515 0.121 1.00 0.00 C ATOM 322 O LEU A 17 -1.664 -9.687 0.535 1.00 0.00 O ATOM 323 CB LEU A 17 -0.640 -11.403 -1.566 1.00 0.00 C ATOM 324 CG LEU A 17 -1.044 -12.253 -0.353 1.00 0.00 C ATOM 325 CD1 LEU A 17 -2.530 -12.104 -0.065 1.00 0.00 C ATOM 326 CD2 LEU A 17 -0.698 -13.717 -0.588 1.00 0.00 C ATOM 0 H LEU A 17 1.754 -9.145 -1.828 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.503 -9.326 -2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.510 -11.297 -2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.114 -11.951 -2.131 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.486 -11.898 0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.796 -12.714 0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.757 -11.059 0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.103 -12.432 -0.932 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.991 -14.304 0.282 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.230 -14.080 -1.467 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.376 -13.816 -0.747 1.00 0.00 H new ATOM 338 N GLY A 18 0.428 -8.901 0.824 1.00 0.00 N ATOM 339 CA GLY A 18 0.160 -8.387 2.156 1.00 0.00 C ATOM 340 C GLY A 18 0.479 -9.394 3.243 1.00 0.00 C ATOM 341 O GLY A 18 1.173 -9.072 4.205 1.00 99.99 O ATOM 0 H GLY A 18 1.381 -8.749 0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.748 -7.484 2.318 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.889 -8.101 2.227 1.00 0.00 H new TER 345 GLY A 18