USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 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 GLY N :NH3+ -130:sc= 0.155 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.548 -15.331 4.268 1.00 0.00 N ATOM 2 CA GLY A 1 -1.654 -15.290 3.122 1.00 0.00 C ATOM 3 C GLY A 1 -0.937 -13.965 3.044 1.00 0.00 C ATOM 4 O GLY A 1 -1.146 -13.129 3.908 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.378 -16.202 4.810 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.372 -14.506 4.876 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.535 -15.314 3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.926 -16.098 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.222 -15.455 2.207 1.00 0.00 H new ATOM 9 N LEU A 2 -0.092 -13.776 2.003 1.00 0.00 N ATOM 10 CA LEU A 2 0.643 -12.523 1.826 1.00 0.00 C ATOM 11 C LEU A 2 0.132 -11.889 0.553 1.00 0.00 C ATOM 12 O LEU A 2 0.917 -11.594 -0.334 1.00 0.00 O ATOM 13 CB LEU A 2 2.163 -12.838 1.775 1.00 0.00 C ATOM 14 CG LEU A 2 2.683 -13.604 3.030 1.00 0.00 C ATOM 15 CD1 LEU A 2 4.170 -14.004 2.821 1.00 0.00 C ATOM 16 CD2 LEU A 2 2.543 -12.766 4.331 1.00 0.00 C ATOM 0 H LEU A 2 0.090 -14.476 1.284 1.00 0.00 H new ATOM 0 HA LEU A 2 0.492 -11.825 2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.373 -13.431 0.885 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.716 -11.904 1.674 1.00 0.00 H new ATOM 0 HG LEU A 2 2.068 -14.496 3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.530 -14.539 3.700 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.254 -14.647 1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.771 -13.107 2.671 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.918 -13.342 5.177 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.119 -11.846 4.235 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.493 -12.522 4.495 1.00 0.00 H new ATOM 28 N LYS A 3 -1.206 -11.694 0.474 1.00 0.00 N ATOM 29 CA LYS A 3 -1.841 -11.218 -0.757 1.00 0.00 C ATOM 30 C LYS A 3 -2.881 -10.174 -0.404 1.00 0.00 C ATOM 31 O LYS A 3 -2.758 -9.053 -0.870 1.00 0.00 O ATOM 32 CB LYS A 3 -2.443 -12.428 -1.534 1.00 0.00 C ATOM 33 CG LYS A 3 -2.010 -12.515 -3.027 1.00 0.00 C ATOM 34 CD LYS A 3 -0.508 -12.881 -3.209 1.00 0.00 C ATOM 35 CE LYS A 3 -0.090 -13.040 -4.699 1.00 0.00 C ATOM 36 NZ LYS A 3 -0.675 -14.230 -5.361 1.00 0.00 N ATOM 0 H LYS A 3 -1.853 -11.860 1.245 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.110 -10.747 -1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.151 -13.349 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.530 -12.369 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.623 -13.260 -3.534 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.206 -11.559 -3.512 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.106 -12.108 -2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.301 -13.811 -2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.389 -12.147 -5.248 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.997 -13.101 -4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.353 -14.271 -6.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.370 -15.090 -4.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.713 -14.165 -5.337 1.00 0.00 H new ATOM 50 N GLU A 4 -3.901 -10.496 0.427 1.00 0.00 N ATOM 51 CA GLU A 4 -4.815 -9.452 0.888 1.00 0.00 C ATOM 52 C GLU A 4 -4.000 -8.374 1.566 1.00 0.00 C ATOM 53 O GLU A 4 -4.230 -7.207 1.295 1.00 0.00 O ATOM 54 CB GLU A 4 -5.861 -9.971 1.915 1.00 0.00 C ATOM 55 CG GLU A 4 -6.907 -10.927 1.282 1.00 0.00 C ATOM 56 CD GLU A 4 -7.742 -10.205 0.256 1.00 0.00 C ATOM 57 OE1 GLU A 4 -8.610 -9.387 0.665 1.00 0.00 O ATOM 58 OE2 GLU A 4 -7.538 -10.442 -0.966 1.00 0.00 O ATOM 0 H GLU A 4 -4.098 -11.434 0.774 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.355 -9.084 0.016 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.344 -10.490 2.722 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.377 -9.121 2.362 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.399 -11.771 0.815 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.552 -11.334 2.061 1.00 0.00 H new ATOM 65 N ILE A 5 -3.037 -8.749 2.441 1.00 0.00 N ATOM 66 CA ILE A 5 -2.239 -7.735 3.125 1.00 0.00 C ATOM 67 C ILE A 5 -1.433 -6.984 2.091 1.00 0.00 C ATOM 68 O ILE A 5 -1.432 -5.763 2.116 1.00 0.00 O ATOM 69 CB ILE A 5 -1.300 -8.319 4.224 1.00 0.00 C ATOM 70 CG1 ILE A 5 -2.059 -9.151 5.310 1.00 0.00 C ATOM 71 CG2 ILE A 5 -0.450 -7.184 4.870 1.00 0.00 C ATOM 72 CD1 ILE A 5 -3.252 -8.420 5.984 1.00 0.00 C ATOM 0 H ILE A 5 -2.808 -9.715 2.677 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.926 -7.069 3.647 1.00 0.00 H new ATOM 0 HB ILE A 5 -0.632 -9.023 3.727 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -2.427 -10.068 4.851 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.349 -9.444 6.083 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.201 -7.607 5.635 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.157 -6.703 4.103 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.112 -6.447 5.324 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.713 -9.078 6.721 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.893 -7.517 6.478 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.989 -8.151 5.227 1.00 0.00 H new ATOM 84 N PHE A 6 -0.738 -7.689 1.170 1.00 0.00 N ATOM 85 CA PHE A 6 0.069 -6.976 0.181 1.00 0.00 C ATOM 86 C PHE A 6 -0.820 -6.149 -0.730 1.00 0.00 C ATOM 87 O PHE A 6 -0.315 -5.202 -1.311 1.00 0.00 O ATOM 88 CB PHE A 6 0.984 -7.930 -0.631 1.00 0.00 C ATOM 89 CG PHE A 6 2.141 -8.571 0.164 1.00 0.00 C ATOM 90 CD1 PHE A 6 2.216 -8.571 1.565 1.00 0.00 C ATOM 91 CD2 PHE A 6 3.177 -9.177 -0.557 1.00 0.00 C ATOM 92 CE1 PHE A 6 3.303 -9.151 2.224 1.00 0.00 C ATOM 93 CE2 PHE A 6 4.277 -9.741 0.097 1.00 0.00 C ATOM 94 CZ PHE A 6 4.343 -9.727 1.492 1.00 0.00 C ATOM 0 H PHE A 6 -0.723 -8.706 1.098 1.00 0.00 H new ATOM 0 HA PHE A 6 0.732 -6.301 0.722 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.369 -8.726 -1.051 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.405 -7.376 -1.470 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.424 -8.117 2.141 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.126 -9.209 -1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.339 -9.154 3.303 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.076 -10.187 -0.477 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.192 -10.159 2.001 1.00 0.00 H new ATOM 104 N LYS A 7 -2.133 -6.462 -0.854 1.00 0.00 N ATOM 105 CA LYS A 7 -3.061 -5.601 -1.587 1.00 0.00 C ATOM 106 C LYS A 7 -3.944 -4.878 -0.592 1.00 0.00 C ATOM 107 O LYS A 7 -5.144 -4.803 -0.800 1.00 0.00 O ATOM 108 CB LYS A 7 -3.882 -6.450 -2.598 1.00 0.00 C ATOM 109 CG LYS A 7 -2.993 -7.110 -3.689 1.00 0.00 C ATOM 110 CD LYS A 7 -2.302 -6.130 -4.686 1.00 0.00 C ATOM 111 CE LYS A 7 -3.278 -5.234 -5.512 1.00 0.00 C ATOM 112 NZ LYS A 7 -3.470 -3.871 -4.957 1.00 0.00 N ATOM 0 H LYS A 7 -2.559 -7.299 -0.456 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.518 -4.853 -2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.424 -7.227 -2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.628 -5.816 -3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.221 -7.699 -3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.608 -7.806 -4.260 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.625 -5.484 -4.127 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.691 -6.710 -5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.901 -5.149 -6.531 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.247 -5.730 -5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.130 -3.340 -5.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.859 -3.940 -3.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.555 -3.377 -4.926 1.00 0.00 H new ATOM 126 N ALA A 8 -3.355 -4.323 0.494 1.00 0.00 N ATOM 127 CA ALA A 8 -4.137 -3.533 1.446 1.00 0.00 C ATOM 128 C ALA A 8 -3.225 -2.653 2.274 1.00 0.00 C ATOM 129 O ALA A 8 -3.385 -1.444 2.224 1.00 0.00 O ATOM 130 CB ALA A 8 -5.006 -4.425 2.367 1.00 0.00 C ATOM 0 H ALA A 8 -2.364 -4.410 0.721 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.814 -2.904 0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.569 -3.796 3.057 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.699 -5.008 1.760 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.363 -5.099 2.933 1.00 0.00 H new ATOM 136 N GLY A 9 -2.254 -3.213 3.034 1.00 0.00 N ATOM 137 CA GLY A 9 -1.328 -2.353 3.764 1.00 0.00 C ATOM 138 C GLY A 9 -0.518 -1.581 2.752 1.00 0.00 C ATOM 139 O GLY A 9 -0.853 -0.442 2.472 1.00 0.00 O ATOM 0 H GLY A 9 -2.104 -4.215 3.148 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.874 -1.671 4.416 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.675 -2.949 4.401 1.00 0.00 H new ATOM 143 N LEU A 10 0.541 -2.187 2.168 1.00 0.00 N ATOM 144 CA LEU A 10 1.328 -1.463 1.170 1.00 0.00 C ATOM 145 C LEU A 10 0.462 -1.058 -0.002 1.00 0.00 C ATOM 146 O LEU A 10 0.746 -0.031 -0.595 1.00 0.00 O ATOM 147 CB LEU A 10 2.594 -2.255 0.724 1.00 0.00 C ATOM 148 CG LEU A 10 2.304 -3.525 -0.135 1.00 0.00 C ATOM 149 CD1 LEU A 10 2.269 -3.212 -1.659 1.00 0.00 C ATOM 150 CD2 LEU A 10 3.365 -4.632 0.128 1.00 0.00 C ATOM 0 H LEU A 10 0.854 -3.137 2.366 1.00 0.00 H new ATOM 0 HA LEU A 10 1.698 -0.551 1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.240 -1.588 0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.150 -2.554 1.613 1.00 0.00 H new ATOM 0 HG LEU A 10 1.318 -3.879 0.168 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.064 -4.128 -2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.486 -2.481 -1.862 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.232 -2.808 -1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.139 -5.506 -0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.355 -4.256 -0.129 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.346 -4.912 1.181 1.00 0.00 H new ATOM 162 N GLY A 11 -0.589 -1.830 -0.363 1.00 0.00 N ATOM 163 CA GLY A 11 -1.399 -1.472 -1.525 1.00 0.00 C ATOM 164 C GLY A 11 -2.070 -0.130 -1.356 1.00 0.00 C ATOM 165 O GLY A 11 -1.884 0.736 -2.196 1.00 0.00 O ATOM 0 H GLY A 11 -0.881 -2.678 0.124 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.769 -1.453 -2.414 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.157 -2.238 -1.688 1.00 0.00 H new ATOM 169 N SER A 12 -2.872 0.052 -0.283 1.00 0.00 N ATOM 170 CA SER A 12 -3.595 1.311 -0.105 1.00 0.00 C ATOM 171 C SER A 12 -2.724 2.363 0.543 1.00 0.00 C ATOM 172 O SER A 12 -2.717 3.492 0.077 1.00 0.00 O ATOM 173 CB SER A 12 -4.854 1.115 0.779 1.00 0.00 C ATOM 174 OG SER A 12 -5.583 2.353 0.839 1.00 0.00 O ATOM 0 H SER A 12 -3.027 -0.641 0.449 1.00 0.00 H new ATOM 0 HA SER A 12 -3.889 1.642 -1.101 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.484 0.327 0.367 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.564 0.800 1.781 1.00 0.00 H new ATOM 0 HG SER A 12 -6.381 2.236 1.395 1.00 0.00 H new ATOM 180 N LEU A 13 -2.002 2.013 1.633 1.00 0.00 N ATOM 181 CA LEU A 13 -1.273 3.034 2.381 1.00 0.00 C ATOM 182 C LEU A 13 -0.285 3.737 1.481 1.00 0.00 C ATOM 183 O LEU A 13 -0.212 4.953 1.558 1.00 0.00 O ATOM 184 CB LEU A 13 -0.494 2.477 3.608 1.00 0.00 C ATOM 185 CG LEU A 13 -1.376 1.836 4.725 1.00 0.00 C ATOM 186 CD1 LEU A 13 -0.461 1.177 5.795 1.00 0.00 C ATOM 187 CD2 LEU A 13 -2.317 2.870 5.407 1.00 0.00 C ATOM 0 H LEU A 13 -1.916 1.063 1.995 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.034 3.720 2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.218 1.730 3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.086 3.288 4.047 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.008 1.085 4.251 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.077 0.730 6.575 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.149 0.405 5.326 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.188 1.934 6.235 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.908 2.372 6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.720 3.660 5.863 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.983 3.303 4.661 1.00 0.00 H new ATOM 199 N VAL A 14 0.484 3.016 0.634 1.00 0.00 N ATOM 200 CA VAL A 14 1.506 3.699 -0.162 1.00 0.00 C ATOM 201 C VAL A 14 0.933 4.905 -0.869 1.00 0.00 C ATOM 202 O VAL A 14 1.616 5.914 -0.934 1.00 0.00 O ATOM 203 CB VAL A 14 2.216 2.778 -1.200 1.00 0.00 C ATOM 204 CG1 VAL A 14 1.276 2.372 -2.369 1.00 0.00 C ATOM 205 CG2 VAL A 14 3.492 3.456 -1.777 1.00 0.00 C ATOM 0 H VAL A 14 0.417 2.008 0.493 1.00 0.00 H new ATOM 0 HA VAL A 14 2.263 4.014 0.556 1.00 0.00 H new ATOM 0 HB VAL A 14 2.500 1.874 -0.660 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.817 1.731 -3.065 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.415 1.833 -1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.936 3.267 -2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.964 2.789 -2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.217 4.388 -2.271 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.190 3.667 -0.967 1.00 0.00 H new ATOM 215 N LYS A 15 -0.302 4.839 -1.415 1.00 0.00 N ATOM 216 CA LYS A 15 -0.797 5.963 -2.205 1.00 0.00 C ATOM 217 C LYS A 15 -1.047 7.149 -1.301 1.00 0.00 C ATOM 218 O LYS A 15 -0.572 8.232 -1.603 1.00 0.00 O ATOM 219 CB LYS A 15 -2.063 5.569 -3.016 1.00 0.00 C ATOM 220 CG LYS A 15 -2.512 6.691 -3.994 1.00 0.00 C ATOM 221 CD LYS A 15 -3.497 6.185 -5.089 1.00 0.00 C ATOM 222 CE LYS A 15 -4.831 5.589 -4.557 1.00 0.00 C ATOM 223 NZ LYS A 15 -5.670 6.581 -3.847 1.00 0.00 N ATOM 0 H LYS A 15 -0.943 4.051 -1.324 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.039 6.246 -2.935 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.861 4.658 -3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.877 5.344 -2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.988 7.491 -3.427 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.633 7.120 -4.474 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.729 7.014 -5.757 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.992 5.426 -5.687 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.396 5.176 -5.393 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.609 4.762 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.544 6.124 -3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.147 6.958 -3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.910 7.359 -4.494 1.00 0.00 H new ATOM 237 N GLY A 16 -1.787 6.965 -0.183 1.00 0.00 N ATOM 238 CA GLY A 16 -2.060 8.095 0.703 1.00 0.00 C ATOM 239 C GLY A 16 -0.804 8.612 1.366 1.00 0.00 C ATOM 240 O GLY A 16 -0.663 9.816 1.507 1.00 0.00 O ATOM 0 H GLY A 16 -2.188 6.074 0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.526 8.899 0.132 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.775 7.791 1.468 1.00 0.00 H new ATOM 244 N ILE A 17 0.115 7.718 1.798 1.00 0.00 N ATOM 245 CA ILE A 17 1.323 8.170 2.487 1.00 0.00 C ATOM 246 C ILE A 17 2.215 8.849 1.472 1.00 0.00 C ATOM 247 O ILE A 17 2.603 9.988 1.685 1.00 0.00 O ATOM 248 CB ILE A 17 2.073 7.004 3.205 1.00 0.00 C ATOM 249 CG1 ILE A 17 1.220 6.317 4.321 1.00 0.00 C ATOM 250 CG2 ILE A 17 3.452 7.475 3.746 1.00 0.00 C ATOM 251 CD1 ILE A 17 0.937 7.182 5.579 1.00 0.00 C ATOM 0 H ILE A 17 0.039 6.708 1.681 1.00 0.00 H new ATOM 0 HA ILE A 17 1.042 8.870 3.274 1.00 0.00 H new ATOM 0 HB ILE A 17 2.247 6.238 2.450 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.266 6.014 3.889 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.731 5.407 4.635 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.952 6.643 4.241 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.067 7.827 2.918 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.305 8.286 4.459 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.339 6.609 6.287 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.880 7.465 6.046 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.393 8.080 5.288 1.00 0.00 H new ATOM 263 N ALA A 18 2.553 8.164 0.356 1.00 0.00 N ATOM 264 CA ALA A 18 3.428 8.777 -0.639 1.00 0.00 C ATOM 265 C ALA A 18 2.828 10.044 -1.202 1.00 0.00 C ATOM 266 O ALA A 18 3.607 10.853 -1.675 1.00 0.00 O ATOM 267 CB ALA A 18 3.733 7.829 -1.829 1.00 0.00 C ATOM 0 H ALA A 18 2.240 7.219 0.136 1.00 0.00 H new ATOM 0 HA ALA A 18 4.354 8.999 -0.109 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.387 8.335 -2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.225 6.929 -1.460 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.801 7.556 -2.325 1.00 0.00 H new ATOM 273 N ALA A 19 1.487 10.242 -1.182 1.00 0.00 N ATOM 274 CA ALA A 19 0.899 11.439 -1.787 1.00 0.00 C ATOM 275 C ALA A 19 1.760 12.671 -1.599 1.00 0.00 C ATOM 276 O ALA A 19 2.085 13.317 -2.583 1.00 0.00 O ATOM 277 CB ALA A 19 -0.521 11.727 -1.234 1.00 0.00 C ATOM 0 H ALA A 19 0.815 9.600 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 19 0.834 11.222 -2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.921 12.623 -1.708 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.173 10.880 -1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.468 11.880 -0.156 1.00 0.00 H new ATOM 283 N HIS A 20 2.159 13.011 -0.352 1.00 0.00 N ATOM 284 CA HIS A 20 3.016 14.183 -0.160 1.00 0.00 C ATOM 285 C HIS A 20 4.255 14.067 -1.021 1.00 0.00 C ATOM 286 O HIS A 20 4.551 14.989 -1.765 1.00 0.00 O ATOM 287 CB HIS A 20 3.473 14.390 1.316 1.00 0.00 C ATOM 288 CG HIS A 20 2.539 15.310 2.063 1.00 0.00 C ATOM 289 ND1 HIS A 20 1.279 15.042 2.316 1.00 0.00 N ATOM 290 CD2 HIS A 20 2.862 16.521 2.562 1.00 0.00 C ATOM 291 CE1 HIS A 20 0.747 16.030 2.966 1.00 0.00 C ATOM 292 NE2 HIS A 20 1.610 16.923 3.142 1.00 0.00 N ATOM 0 H HIS A 20 1.909 12.508 0.500 1.00 0.00 H new ATOM 0 HA HIS A 20 2.408 15.042 -0.445 1.00 0.00 H new ATOM 0 HB2 HIS A 20 3.517 13.426 1.822 1.00 0.00 H new ATOM 0 HB3 HIS A 20 4.481 14.804 1.331 1.00 0.00 H new ATOM 0 HD2 HIS A 20 3.805 17.046 2.533 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.278 16.077 3.303 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.447 17.806 3.626 1.00 0.00 H new ATOM 300 N VAL A 21 5.004 12.948 -0.914 1.00 0.00 N ATOM 301 CA VAL A 21 6.280 12.857 -1.619 1.00 0.00 C ATOM 302 C VAL A 21 6.039 12.734 -3.108 1.00 0.00 C ATOM 303 O VAL A 21 6.534 13.573 -3.846 1.00 0.00 O ATOM 304 CB VAL A 21 7.174 11.697 -1.085 1.00 0.00 C ATOM 305 CG1 VAL A 21 8.482 11.577 -1.916 1.00 0.00 C ATOM 306 CG2 VAL A 21 7.530 11.918 0.414 1.00 0.00 C ATOM 0 H VAL A 21 4.751 12.127 -0.364 1.00 0.00 H new ATOM 0 HA VAL A 21 6.833 13.776 -1.428 1.00 0.00 H new ATOM 0 HB VAL A 21 6.606 10.772 -1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.089 10.761 -1.524 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.234 11.376 -2.958 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.042 12.510 -1.850 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.154 11.096 0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.071 12.858 0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.614 11.955 1.004 1.00 0.00 H new ATOM 316 N ALA A 22 5.300 11.696 -3.566 1.00 0.00 N ATOM 317 CA ALA A 22 5.144 11.444 -4.997 1.00 0.00 C ATOM 318 C ALA A 22 3.690 11.210 -5.343 1.00 0.00 C ATOM 319 O ALA A 22 3.317 10.084 -5.633 1.00 0.00 O ATOM 320 CB ALA A 22 6.026 10.221 -5.360 1.00 0.00 C ATOM 0 H ALA A 22 4.812 11.033 -2.964 1.00 0.00 H new ATOM 0 HA ALA A 22 5.465 12.309 -5.577 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.931 10.007 -6.425 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.067 10.441 -5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.700 9.354 -4.785 1.00 0.00 H new ATOM 326 N SER A 23 2.851 12.273 -5.338 1.00 0.00 N ATOM 327 CA SER A 23 1.481 12.114 -5.824 1.00 0.00 C ATOM 328 C SER A 23 1.544 11.822 -7.302 1.00 0.00 C ATOM 329 O SER A 23 1.196 10.744 -7.757 1.00 0.00 O ATOM 330 CB SER A 23 0.613 13.382 -5.618 1.00 0.00 C ATOM 331 OG SER A 23 -0.698 13.148 -6.162 1.00 0.00 O ATOM 0 H SER A 23 3.095 13.209 -5.015 1.00 0.00 H new ATOM 0 HA SER A 23 1.019 11.306 -5.256 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.543 13.621 -4.557 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.076 14.238 -6.108 1.00 0.00 H new ATOM 0 HG SER A 23 -1.253 13.946 -6.033 1.00 0.00 H new TER 337 SER A 23