USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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+ -170:sc= -0.0658 (180deg=-0.176) USER MOD Single : A 4 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 101:sc= 1.25 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.878 -1.513 -2.204 1.00 44.40 N ATOM 2 CA GLY A 1 1.747 -0.607 -2.119 1.00 24.33 C ATOM 3 C GLY A 1 0.741 -0.830 -3.230 1.00 61.22 C ATOM 4 O GLY A 1 -0.423 -0.447 -3.109 1.00 3.33 O ATOM 0 H1 GLY A 1 3.448 -1.439 -1.337 1.00 44.40 H new ATOM 0 H2 GLY A 1 2.534 -2.489 -2.310 1.00 44.40 H new ATOM 0 H3 GLY A 1 3.463 -1.261 -3.026 1.00 44.40 H new ATOM 0 HA2 GLY A 1 1.254 -0.736 -1.155 1.00 24.33 H new ATOM 0 HA3 GLY A 1 2.106 0.422 -2.159 1.00 24.33 H new ATOM 8 N ILE A 2 1.190 -1.450 -4.317 1.00 14.14 N ATOM 9 CA ILE A 2 0.320 -1.722 -5.454 1.00 73.20 C ATOM 10 C ILE A 2 -0.864 -2.591 -5.045 1.00 35.42 C ATOM 11 O ILE A 2 -1.887 -2.628 -5.728 1.00 63.03 O ATOM 12 CB ILE A 2 1.085 -2.421 -6.594 1.00 1.54 C ATOM 13 CG1 ILE A 2 2.283 -1.573 -7.027 1.00 54.35 C ATOM 14 CG2 ILE A 2 0.159 -2.681 -7.772 1.00 53.20 C ATOM 15 CD1 ILE A 2 3.154 -2.244 -8.066 1.00 73.00 C ATOM 0 H ILE A 2 2.150 -1.773 -4.434 1.00 14.14 H new ATOM 0 HA ILE A 2 -0.045 -0.758 -5.809 1.00 73.20 H new ATOM 0 HB ILE A 2 1.455 -3.380 -6.230 1.00 1.54 H new ATOM 0 HG12 ILE A 2 1.922 -0.625 -7.425 1.00 54.35 H new ATOM 0 HG13 ILE A 2 2.889 -1.341 -6.151 1.00 54.35 H new ATOM 0 HG21 ILE A 2 0.714 -3.175 -8.569 1.00 53.20 H new ATOM 0 HG22 ILE A 2 -0.665 -3.320 -7.453 1.00 53.20 H new ATOM 0 HG23 ILE A 2 -0.237 -1.734 -8.139 1.00 53.20 H new ATOM 0 HD11 ILE A 2 3.983 -1.586 -8.326 1.00 73.00 H new ATOM 0 HD12 ILE A 2 3.545 -3.179 -7.664 1.00 73.00 H new ATOM 0 HD13 ILE A 2 2.562 -2.451 -8.958 1.00 73.00 H new ATOM 27 N GLY A 3 -0.719 -3.290 -3.923 1.00 14.35 N ATOM 28 CA GLY A 3 -1.785 -4.148 -3.440 1.00 33.21 C ATOM 29 C GLY A 3 -3.132 -3.452 -3.432 1.00 62.24 C ATOM 30 O GLY A 3 -4.170 -4.090 -3.611 1.00 10.54 O ATOM 0 H GLY A 3 0.118 -3.277 -3.340 1.00 14.35 H new ATOM 0 HA2 GLY A 3 -1.843 -5.038 -4.067 1.00 33.21 H new ATOM 0 HA3 GLY A 3 -1.547 -4.484 -2.431 1.00 33.21 H new ATOM 34 N LYS A 4 -3.117 -2.140 -3.224 1.00 4.00 N ATOM 35 CA LYS A 4 -4.345 -1.355 -3.193 1.00 72.41 C ATOM 36 C LYS A 4 -4.731 -0.894 -4.595 1.00 14.23 C ATOM 37 O LYS A 4 -5.914 -0.765 -4.913 1.00 2.53 O ATOM 38 CB LYS A 4 -4.178 -0.144 -2.274 1.00 3.44 C ATOM 39 CG LYS A 4 -3.012 0.753 -2.655 1.00 35.10 C ATOM 40 CD LYS A 4 -3.470 2.176 -2.929 1.00 20.21 C ATOM 41 CE LYS A 4 -3.269 3.069 -1.715 1.00 2.44 C ATOM 42 NZ LYS A 4 -2.869 4.451 -2.102 1.00 75.45 N ATOM 0 H LYS A 4 -2.266 -1.597 -3.074 1.00 4.00 H new ATOM 0 HA LYS A 4 -5.142 -1.989 -2.806 1.00 72.41 H new ATOM 0 HB2 LYS A 4 -5.097 0.442 -2.289 1.00 3.44 H new ATOM 0 HB3 LYS A 4 -4.039 -0.492 -1.250 1.00 3.44 H new ATOM 0 HG2 LYS A 4 -2.276 0.755 -1.851 1.00 35.10 H new ATOM 0 HG3 LYS A 4 -2.517 0.352 -3.540 1.00 35.10 H new ATOM 0 HD2 LYS A 4 -2.916 2.581 -3.776 1.00 20.21 H new ATOM 0 HD3 LYS A 4 -4.523 2.173 -3.209 1.00 20.21 H new ATOM 0 HE2 LYS A 4 -4.191 3.107 -1.136 1.00 2.44 H new ATOM 0 HE3 LYS A 4 -2.504 2.637 -1.069 1.00 2.44 H new ATOM 0 HZ1 LYS A 4 -2.742 5.028 -1.246 1.00 75.45 H new ATOM 0 HZ2 LYS A 4 -1.975 4.418 -2.633 1.00 75.45 H new ATOM 0 HZ3 LYS A 4 -3.610 4.873 -2.697 1.00 75.45 H new ATOM 56 N PHE A 5 -3.727 -0.648 -5.429 1.00 71.15 N ATOM 57 CA PHE A 5 -3.962 -0.201 -6.798 1.00 30.44 C ATOM 58 C PHE A 5 -4.859 -1.184 -7.544 1.00 71.42 C ATOM 59 O PHE A 5 -5.814 -0.787 -8.212 1.00 54.34 O ATOM 60 CB PHE A 5 -2.634 -0.041 -7.540 1.00 25.24 C ATOM 61 CG PHE A 5 -2.678 0.987 -8.634 1.00 11.15 C ATOM 62 CD1 PHE A 5 -3.891 1.466 -9.104 1.00 25.45 C ATOM 63 CD2 PHE A 5 -1.508 1.476 -9.191 1.00 63.44 C ATOM 64 CE1 PHE A 5 -3.934 2.411 -10.111 1.00 12.24 C ATOM 65 CE2 PHE A 5 -1.545 2.422 -10.198 1.00 71.45 C ATOM 66 CZ PHE A 5 -2.760 2.891 -10.658 1.00 31.32 C ATOM 0 H PHE A 5 -2.743 -0.750 -5.182 1.00 71.15 H new ATOM 0 HA PHE A 5 -4.466 0.765 -6.757 1.00 30.44 H new ATOM 0 HB2 PHE A 5 -1.859 0.234 -6.825 1.00 25.24 H new ATOM 0 HB3 PHE A 5 -2.348 -1.002 -7.967 1.00 25.24 H new ATOM 0 HD1 PHE A 5 -4.812 1.097 -8.678 1.00 25.45 H new ATOM 0 HD2 PHE A 5 -0.555 1.114 -8.834 1.00 63.44 H new ATOM 0 HE1 PHE A 5 -4.885 2.774 -10.470 1.00 12.24 H new ATOM 0 HE2 PHE A 5 -0.625 2.794 -10.625 1.00 71.45 H new ATOM 0 HZ PHE A 5 -2.792 3.631 -11.444 1.00 31.32 H new ATOM 76 N LEU A 6 -4.545 -2.470 -7.426 1.00 44.33 N ATOM 77 CA LEU A 6 -5.321 -3.511 -8.090 1.00 31.31 C ATOM 78 C LEU A 6 -6.711 -3.631 -7.473 1.00 40.11 C ATOM 79 O LEU A 6 -7.659 -4.062 -8.130 1.00 41.10 O ATOM 80 CB LEU A 6 -4.593 -4.854 -7.999 1.00 51.40 C ATOM 81 CG LEU A 6 -4.663 -5.741 -9.243 1.00 1.54 C ATOM 82 CD1 LEU A 6 -6.108 -5.955 -9.665 1.00 31.22 C ATOM 83 CD2 LEU A 6 -3.858 -5.128 -10.380 1.00 73.41 C ATOM 0 H LEU A 6 -3.758 -2.816 -6.877 1.00 44.33 H new ATOM 0 HA LEU A 6 -5.431 -3.234 -9.139 1.00 31.31 H new ATOM 0 HB2 LEU A 6 -3.544 -4.661 -7.773 1.00 51.40 H new ATOM 0 HB3 LEU A 6 -5.004 -5.411 -7.157 1.00 51.40 H new ATOM 0 HG LEU A 6 -4.230 -6.711 -9.000 1.00 1.54 H new ATOM 0 HD11 LEU A 6 -6.138 -6.588 -10.552 1.00 31.22 H new ATOM 0 HD12 LEU A 6 -6.656 -6.438 -8.856 1.00 31.22 H new ATOM 0 HD13 LEU A 6 -6.567 -4.993 -9.891 1.00 31.22 H new ATOM 0 HD21 LEU A 6 -3.919 -5.772 -11.257 1.00 73.41 H new ATOM 0 HD22 LEU A 6 -4.262 -4.145 -10.623 1.00 73.41 H new ATOM 0 HD23 LEU A 6 -2.816 -5.027 -10.075 1.00 73.41 H new ATOM 95 N LYS A 7 -6.826 -3.244 -6.207 1.00 60.41 N ATOM 96 CA LYS A 7 -8.100 -3.304 -5.501 1.00 73.30 C ATOM 97 C LYS A 7 -9.067 -2.251 -6.033 1.00 0.03 C ATOM 98 O LYS A 7 -10.255 -2.519 -6.216 1.00 24.04 O ATOM 99 CB LYS A 7 -7.885 -3.102 -3.999 1.00 62.44 C ATOM 100 CG LYS A 7 -9.066 -3.542 -3.151 1.00 44.50 C ATOM 101 CD LYS A 7 -9.029 -2.905 -1.772 1.00 1.21 C ATOM 102 CE LYS A 7 -7.802 -3.345 -0.987 1.00 53.44 C ATOM 103 NZ LYS A 7 -7.926 -3.024 0.462 1.00 73.24 N ATOM 0 H LYS A 7 -6.051 -2.885 -5.649 1.00 60.41 H new ATOM 0 HA LYS A 7 -8.534 -4.289 -5.670 1.00 73.30 H new ATOM 0 HB2 LYS A 7 -6.999 -3.657 -3.689 1.00 62.44 H new ATOM 0 HB3 LYS A 7 -7.684 -2.048 -3.808 1.00 62.44 H new ATOM 0 HG2 LYS A 7 -9.996 -3.273 -3.652 1.00 44.50 H new ATOM 0 HG3 LYS A 7 -9.060 -4.627 -3.052 1.00 44.50 H new ATOM 0 HD2 LYS A 7 -9.029 -1.820 -1.871 1.00 1.21 H new ATOM 0 HD3 LYS A 7 -9.930 -3.174 -1.221 1.00 1.21 H new ATOM 0 HE2 LYS A 7 -7.658 -4.418 -1.110 1.00 53.44 H new ATOM 0 HE3 LYS A 7 -6.917 -2.856 -1.393 1.00 53.44 H new ATOM 0 HZ1 LYS A 7 -7.070 -3.339 0.962 1.00 73.24 H new ATOM 0 HZ2 LYS A 7 -8.038 -1.997 0.582 1.00 73.24 H new ATOM 0 HZ3 LYS A 7 -8.756 -3.511 0.856 1.00 73.24 H new ATOM 117 N LYS A 8 -8.551 -1.052 -6.281 1.00 24.13 N ATOM 118 CA LYS A 8 -9.367 0.042 -6.794 1.00 64.34 C ATOM 119 C LYS A 8 -9.458 -0.016 -8.316 1.00 2.31 C ATOM 120 O LYS A 8 -10.414 0.483 -8.909 1.00 21.01 O ATOM 121 CB LYS A 8 -8.785 1.388 -6.358 1.00 45.11 C ATOM 122 CG LYS A 8 -8.285 1.399 -4.924 1.00 32.23 C ATOM 123 CD LYS A 8 -9.298 0.779 -3.976 1.00 32.50 C ATOM 124 CE LYS A 8 -10.698 1.318 -4.226 1.00 32.31 C ATOM 125 NZ LYS A 8 -11.426 1.582 -2.954 1.00 1.41 N ATOM 0 H LYS A 8 -7.570 -0.813 -6.135 1.00 24.13 H new ATOM 0 HA LYS A 8 -10.371 -0.062 -6.383 1.00 64.34 H new ATOM 0 HB2 LYS A 8 -7.962 1.651 -7.023 1.00 45.11 H new ATOM 0 HB3 LYS A 8 -9.547 2.159 -6.474 1.00 45.11 H new ATOM 0 HG2 LYS A 8 -7.344 0.852 -4.861 1.00 32.23 H new ATOM 0 HG3 LYS A 8 -8.078 2.424 -4.617 1.00 32.23 H new ATOM 0 HD2 LYS A 8 -9.297 -0.304 -4.098 1.00 32.50 H new ATOM 0 HD3 LYS A 8 -9.007 0.984 -2.946 1.00 32.50 H new ATOM 0 HE2 LYS A 8 -10.634 2.239 -4.806 1.00 32.31 H new ATOM 0 HE3 LYS A 8 -11.261 0.602 -4.825 1.00 32.31 H new ATOM 0 HZ1 LYS A 8 -12.376 1.948 -3.167 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 -11.509 0.698 -2.412 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 -10.902 2.284 -2.393 1.00 1.41 H new ATOM 139 N ALA A 9 -8.458 -0.628 -8.941 1.00 62.05 N ATOM 140 CA ALA A 9 -8.428 -0.753 -10.393 1.00 63.43 C ATOM 141 C ALA A 9 -9.649 -1.510 -10.905 1.00 12.44 C ATOM 142 O ALA A 9 -9.992 -1.431 -12.084 1.00 71.35 O ATOM 143 CB ALA A 9 -7.150 -1.450 -10.836 1.00 63.14 C ATOM 0 H ALA A 9 -7.658 -1.045 -8.465 1.00 62.05 H new ATOM 0 HA ALA A 9 -8.450 0.250 -10.819 1.00 63.43 H new ATOM 0 HB1 ALA A 9 -7.141 -1.537 -11.923 1.00 63.14 H new ATOM 0 HB2 ALA A 9 -6.287 -0.869 -10.511 1.00 63.14 H new ATOM 0 HB3 ALA A 9 -7.105 -2.445 -10.392 1.00 63.14 H new ATOM 149 N LYS A 10 -10.303 -2.243 -10.010 1.00 2.44 N ATOM 150 CA LYS A 10 -11.487 -3.013 -10.369 1.00 72.31 C ATOM 151 C LYS A 10 -12.730 -2.129 -10.376 1.00 71.22 C ATOM 152 O LYS A 10 -13.631 -2.314 -11.194 1.00 54.45 O ATOM 153 CB LYS A 10 -11.681 -4.175 -9.392 1.00 65.43 C ATOM 154 CG LYS A 10 -10.449 -5.051 -9.237 1.00 51.03 C ATOM 155 CD LYS A 10 -10.183 -5.385 -7.779 1.00 64.32 C ATOM 156 CE LYS A 10 -9.151 -6.495 -7.641 1.00 52.33 C ATOM 157 NZ LYS A 10 -9.749 -7.743 -7.091 1.00 51.34 N ATOM 0 H LYS A 10 -10.032 -2.320 -9.030 1.00 2.44 H new ATOM 0 HA LYS A 10 -11.340 -3.411 -11.373 1.00 72.31 H new ATOM 0 HB2 LYS A 10 -11.958 -3.776 -8.416 1.00 65.43 H new ATOM 0 HB3 LYS A 10 -12.514 -4.790 -9.733 1.00 65.43 H new ATOM 0 HG2 LYS A 10 -10.583 -5.972 -9.804 1.00 51.03 H new ATOM 0 HG3 LYS A 10 -9.583 -4.540 -9.658 1.00 51.03 H new ATOM 0 HD2 LYS A 10 -9.832 -4.494 -7.259 1.00 64.32 H new ATOM 0 HD3 LYS A 10 -11.113 -5.689 -7.299 1.00 64.32 H new ATOM 0 HE2 LYS A 10 -8.709 -6.703 -8.615 1.00 52.33 H new ATOM 0 HE3 LYS A 10 -8.344 -6.161 -6.989 1.00 52.33 H new ATOM 0 HZ1 LYS A 10 -9.014 -8.475 -7.012 1.00 51.34 H new ATOM 0 HZ2 LYS A 10 -10.149 -7.551 -6.150 1.00 51.34 H new ATOM 0 HZ3 LYS A 10 -10.502 -8.076 -7.726 1.00 51.34 H new ATOM 171 N LYS A 11 -12.772 -1.167 -9.460 1.00 63.44 N ATOM 172 CA LYS A 11 -13.902 -0.252 -9.362 1.00 74.13 C ATOM 173 C LYS A 11 -13.482 1.172 -9.712 1.00 62.21 C ATOM 174 O LYS A 11 -13.729 1.648 -10.819 1.00 41.11 O ATOM 175 CB LYS A 11 -14.493 -0.288 -7.951 1.00 75.51 C ATOM 176 CG LYS A 11 -15.320 -1.531 -7.670 1.00 22.53 C ATOM 177 CD LYS A 11 -14.500 -2.598 -6.963 1.00 63.04 C ATOM 178 CE LYS A 11 -14.280 -2.253 -5.498 1.00 60.04 C ATOM 179 NZ LYS A 11 -13.336 -3.199 -4.842 1.00 4.35 N ATOM 0 H LYS A 11 -12.035 -1.001 -8.774 1.00 63.44 H new ATOM 0 HA LYS A 11 -14.660 -0.574 -10.076 1.00 74.13 H new ATOM 0 HB2 LYS A 11 -13.682 -0.229 -7.225 1.00 75.51 H new ATOM 0 HB3 LYS A 11 -15.117 0.594 -7.805 1.00 75.51 H new ATOM 0 HG2 LYS A 11 -16.180 -1.266 -7.056 1.00 22.53 H new ATOM 0 HG3 LYS A 11 -15.708 -1.930 -8.607 1.00 22.53 H new ATOM 0 HD2 LYS A 11 -15.009 -3.559 -7.039 1.00 63.04 H new ATOM 0 HD3 LYS A 11 -13.536 -2.707 -7.461 1.00 63.04 H new ATOM 0 HE2 LYS A 11 -13.891 -1.238 -5.418 1.00 60.04 H new ATOM 0 HE3 LYS A 11 -15.235 -2.271 -4.973 1.00 60.04 H new ATOM 0 HZ1 LYS A 11 -13.212 -2.930 -3.845 1.00 4.35 H new ATOM 0 HZ2 LYS A 11 -13.719 -4.164 -4.896 1.00 4.35 H new ATOM 0 HZ3 LYS A 11 -12.417 -3.164 -5.327 1.00 4.35 H new ATOM 193 N GLY A 12 -12.843 1.846 -8.761 1.00 13.35 N ATOM 194 CA GLY A 12 -12.397 3.208 -8.989 1.00 14.44 C ATOM 195 C GLY A 12 -10.888 3.317 -9.079 1.00 72.00 C ATOM 196 O GLY A 12 -10.214 3.538 -8.073 1.00 21.24 O ATOM 0 H GLY A 12 -12.626 1.473 -7.837 1.00 13.35 H new ATOM 0 HA2 GLY A 12 -12.841 3.583 -9.911 1.00 14.44 H new ATOM 0 HA3 GLY A 12 -12.757 3.845 -8.181 1.00 14.44 H new ATOM 200 N ILE A 13 -10.357 3.160 -10.287 1.00 24.04 N ATOM 201 CA ILE A 13 -8.918 3.241 -10.504 1.00 4.13 C ATOM 202 C ILE A 13 -8.446 4.691 -10.526 1.00 1.12 C ATOM 203 O ILE A 13 -7.300 4.987 -10.190 1.00 11.31 O ATOM 204 CB ILE A 13 -8.508 2.560 -11.823 1.00 22.44 C ATOM 205 CG1 ILE A 13 -7.035 2.149 -11.774 1.00 22.24 C ATOM 206 CG2 ILE A 13 -8.766 3.487 -13.001 1.00 3.45 C ATOM 207 CD1 ILE A 13 -6.134 3.028 -12.613 1.00 30.14 C ATOM 0 H ILE A 13 -10.901 2.976 -11.130 1.00 24.04 H new ATOM 0 HA ILE A 13 -8.444 2.719 -9.673 1.00 4.13 H new ATOM 0 HB ILE A 13 -9.112 1.662 -11.954 1.00 22.44 H new ATOM 0 HG12 ILE A 13 -6.693 2.175 -10.739 1.00 22.24 H new ATOM 0 HG13 ILE A 13 -6.942 1.118 -12.115 1.00 22.24 H new ATOM 0 HG21 ILE A 13 -8.471 2.991 -13.926 1.00 3.45 H new ATOM 0 HG22 ILE A 13 -9.827 3.734 -13.044 1.00 3.45 H new ATOM 0 HG23 ILE A 13 -8.185 4.401 -12.878 1.00 3.45 H new ATOM 0 HD11 ILE A 13 -5.105 2.678 -12.530 1.00 30.14 H new ATOM 0 HD12 ILE A 13 -6.450 2.983 -13.655 1.00 30.14 H new ATOM 0 HD13 ILE A 13 -6.197 4.057 -12.259 1.00 30.14 H new ATOM 219 N GLY A 14 -9.339 5.593 -10.922 1.00 72.55 N ATOM 220 CA GLY A 14 -8.996 7.002 -10.979 1.00 74.54 C ATOM 221 C GLY A 14 -8.608 7.559 -9.624 1.00 74.12 C ATOM 222 O GLY A 14 -8.213 8.719 -9.513 1.00 13.01 O ATOM 0 H GLY A 14 -10.294 5.373 -11.204 1.00 72.55 H new ATOM 0 HA2 GLY A 14 -8.171 7.144 -11.677 1.00 74.54 H new ATOM 0 HA3 GLY A 14 -9.844 7.564 -11.370 1.00 74.54 H new ATOM 226 N ALA A 15 -8.723 6.731 -8.591 1.00 4.12 N ATOM 227 CA ALA A 15 -8.380 7.148 -7.237 1.00 35.13 C ATOM 228 C ALA A 15 -6.917 6.854 -6.925 1.00 70.20 C ATOM 229 O ALA A 15 -6.198 7.709 -6.409 1.00 3.15 O ATOM 230 CB ALA A 15 -9.286 6.458 -6.227 1.00 71.13 C ATOM 0 H ALA A 15 -9.051 5.768 -8.666 1.00 4.12 H new ATOM 0 HA ALA A 15 -8.529 8.225 -7.167 1.00 35.13 H new ATOM 0 HB1 ALA A 15 -9.019 6.779 -5.220 1.00 71.13 H new ATOM 0 HB2 ALA A 15 -10.324 6.723 -6.429 1.00 71.13 H new ATOM 0 HB3 ALA A 15 -9.165 5.378 -6.308 1.00 71.13 H new ATOM 236 N VAL A 16 -6.482 5.638 -7.241 1.00 50.25 N ATOM 237 CA VAL A 16 -5.104 5.231 -6.995 1.00 43.34 C ATOM 238 C VAL A 16 -4.162 5.823 -8.038 1.00 3.23 C ATOM 239 O VAL A 16 -3.148 6.436 -7.698 1.00 75.13 O ATOM 240 CB VAL A 16 -4.961 3.698 -7.003 1.00 34.32 C ATOM 241 CG1 VAL A 16 -3.555 3.290 -6.592 1.00 63.23 C ATOM 242 CG2 VAL A 16 -5.998 3.063 -6.088 1.00 61.52 C ATOM 0 H VAL A 16 -7.064 4.918 -7.668 1.00 50.25 H new ATOM 0 HA VAL A 16 -4.834 5.608 -6.009 1.00 43.34 H new ATOM 0 HB VAL A 16 -5.135 3.339 -8.017 1.00 34.32 H new ATOM 0 HG11 VAL A 16 -3.473 2.203 -6.604 1.00 63.23 H new ATOM 0 HG12 VAL A 16 -2.834 3.715 -7.290 1.00 63.23 H new ATOM 0 HG13 VAL A 16 -3.348 3.659 -5.587 1.00 63.23 H new ATOM 0 HG21 VAL A 16 -5.883 1.979 -6.105 1.00 61.52 H new ATOM 0 HG22 VAL A 16 -5.857 3.427 -5.070 1.00 61.52 H new ATOM 0 HG23 VAL A 16 -6.998 3.328 -6.432 1.00 61.52 H new ATOM 252 N LEU A 17 -4.502 5.637 -9.308 1.00 60.22 N ATOM 253 CA LEU A 17 -3.687 6.153 -10.402 1.00 63.03 C ATOM 254 C LEU A 17 -3.574 7.672 -10.328 1.00 1.34 C ATOM 255 O LEU A 17 -2.651 8.266 -10.886 1.00 22.41 O ATOM 256 CB LEU A 17 -4.284 5.740 -11.749 1.00 12.14 C ATOM 257 CG LEU A 17 -3.537 6.225 -12.992 1.00 13.15 C ATOM 258 CD1 LEU A 17 -2.046 5.957 -12.857 1.00 34.02 C ATOM 259 CD2 LEU A 17 -4.091 5.556 -14.241 1.00 44.12 C ATOM 0 H LEU A 17 -5.337 5.132 -9.606 1.00 60.22 H new ATOM 0 HA LEU A 17 -2.688 5.728 -10.309 1.00 63.03 H new ATOM 0 HB2 LEU A 17 -4.336 4.652 -11.782 1.00 12.14 H new ATOM 0 HB3 LEU A 17 -5.308 6.109 -11.798 1.00 12.14 H new ATOM 0 HG LEU A 17 -3.684 7.301 -13.085 1.00 13.15 H new ATOM 0 HD11 LEU A 17 -1.531 6.309 -13.751 1.00 34.02 H new ATOM 0 HD12 LEU A 17 -1.659 6.483 -11.984 1.00 34.02 H new ATOM 0 HD13 LEU A 17 -1.878 4.887 -12.739 1.00 34.02 H new ATOM 0 HD21 LEU A 17 -3.548 5.913 -15.116 1.00 44.12 H new ATOM 0 HD22 LEU A 17 -3.974 4.475 -14.157 1.00 44.12 H new ATOM 0 HD23 LEU A 17 -5.148 5.800 -14.346 1.00 44.12 H new ATOM 271 N LYS A 18 -4.518 8.297 -9.632 1.00 72.12 N ATOM 272 CA LYS A 18 -4.524 9.747 -9.480 1.00 53.02 C ATOM 273 C LYS A 18 -3.594 10.180 -8.352 1.00 21.34 C ATOM 274 O LYS A 18 -2.836 11.140 -8.492 1.00 32.12 O ATOM 275 CB LYS A 18 -5.945 10.246 -9.204 1.00 24.50 C ATOM 276 CG LYS A 18 -6.001 11.685 -8.723 1.00 52.21 C ATOM 277 CD LYS A 18 -7.424 12.220 -8.730 1.00 25.22 C ATOM 278 CE LYS A 18 -8.290 11.511 -7.700 1.00 52.13 C ATOM 279 NZ LYS A 18 -9.741 11.740 -7.945 1.00 32.12 N ATOM 0 H LYS A 18 -5.289 7.821 -9.164 1.00 72.12 H new ATOM 0 HA LYS A 18 -4.166 10.186 -10.411 1.00 53.02 H new ATOM 0 HB2 LYS A 18 -6.537 10.153 -10.114 1.00 24.50 H new ATOM 0 HB3 LYS A 18 -6.408 9.603 -8.455 1.00 24.50 H new ATOM 0 HG2 LYS A 18 -5.592 11.749 -7.715 1.00 52.21 H new ATOM 0 HG3 LYS A 18 -5.374 12.308 -9.361 1.00 52.21 H new ATOM 0 HD2 LYS A 18 -7.413 13.290 -8.523 1.00 25.22 H new ATOM 0 HD3 LYS A 18 -7.857 12.092 -9.722 1.00 25.22 H new ATOM 0 HE2 LYS A 18 -8.082 10.441 -7.725 1.00 52.13 H new ATOM 0 HE3 LYS A 18 -8.030 11.864 -6.702 1.00 52.13 H new ATOM 0 HZ1 LYS A 18 -10.298 11.241 -7.222 1.00 32.12 H new ATOM 0 HZ2 LYS A 18 -9.945 12.759 -7.897 1.00 32.12 H new ATOM 0 HZ3 LYS A 18 -9.995 11.381 -8.887 1.00 32.12 H new ATOM 293 N VAL A 19 -3.655 9.464 -7.233 1.00 12.31 N ATOM 294 CA VAL A 19 -2.816 9.773 -6.081 1.00 72.11 C ATOM 295 C VAL A 19 -1.386 9.291 -6.298 1.00 33.21 C ATOM 296 O VAL A 19 -0.427 9.980 -5.949 1.00 11.32 O ATOM 297 CB VAL A 19 -3.372 9.134 -4.795 1.00 12.25 C ATOM 298 CG1 VAL A 19 -4.716 9.747 -4.431 1.00 41.43 C ATOM 299 CG2 VAL A 19 -3.491 7.626 -4.957 1.00 54.43 C ATOM 0 H VAL A 19 -4.277 8.666 -7.100 1.00 12.31 H new ATOM 0 HA VAL A 19 -2.818 10.857 -5.969 1.00 72.11 H new ATOM 0 HB VAL A 19 -2.676 9.335 -3.981 1.00 12.25 H new ATOM 0 HG11 VAL A 19 -5.093 9.283 -3.520 1.00 41.43 H new ATOM 0 HG12 VAL A 19 -4.596 10.818 -4.269 1.00 41.43 H new ATOM 0 HG13 VAL A 19 -5.424 9.580 -5.243 1.00 41.43 H new ATOM 0 HG21 VAL A 19 -3.885 7.191 -4.039 1.00 54.43 H new ATOM 0 HG22 VAL A 19 -4.165 7.401 -5.784 1.00 54.43 H new ATOM 0 HG23 VAL A 19 -2.508 7.204 -5.165 1.00 54.43 H new ATOM 309 N LEU A 20 -1.250 8.103 -6.877 1.00 22.13 N ATOM 310 CA LEU A 20 0.064 7.527 -7.142 1.00 2.35 C ATOM 311 C LEU A 20 0.914 8.474 -7.984 1.00 32.15 C ATOM 312 O LEU A 20 2.143 8.409 -7.962 1.00 24.44 O ATOM 313 CB LEU A 20 -0.081 6.182 -7.856 1.00 1.35 C ATOM 314 CG LEU A 20 -0.044 4.941 -6.963 1.00 44.21 C ATOM 315 CD1 LEU A 20 1.391 4.575 -6.617 1.00 44.33 C ATOM 316 CD2 LEU A 20 -0.857 5.170 -5.698 1.00 34.43 C ATOM 0 H LEU A 20 -2.033 7.520 -7.172 1.00 22.13 H new ATOM 0 HA LEU A 20 0.565 7.372 -6.186 1.00 2.35 H new ATOM 0 HB2 LEU A 20 -1.024 6.183 -8.403 1.00 1.35 H new ATOM 0 HB3 LEU A 20 0.716 6.098 -8.595 1.00 1.35 H new ATOM 0 HG LEU A 20 -0.488 4.110 -7.511 1.00 44.21 H new ATOM 0 HD11 LEU A 20 1.397 3.690 -5.981 1.00 44.33 H new ATOM 0 HD12 LEU A 20 1.945 4.368 -7.533 1.00 44.33 H new ATOM 0 HD13 LEU A 20 1.861 5.405 -6.089 1.00 44.33 H new ATOM 0 HD21 LEU A 20 -0.819 4.277 -5.075 1.00 34.43 H new ATOM 0 HD22 LEU A 20 -0.443 6.015 -5.147 1.00 34.43 H new ATOM 0 HD23 LEU A 20 -1.892 5.383 -5.964 1.00 34.43 H new ATOM 328 N THR A 21 0.250 9.356 -8.725 1.00 21.15 N ATOM 329 CA THR A 21 0.943 10.317 -9.573 1.00 25.11 C ATOM 330 C THR A 21 1.355 11.553 -8.781 1.00 55.02 C ATOM 331 O THR A 21 2.205 12.329 -9.218 1.00 63.00 O ATOM 332 CB THR A 21 0.067 10.751 -10.763 1.00 13.35 C ATOM 333 OG1 THR A 21 -0.459 9.599 -11.431 1.00 24.24 O ATOM 334 CG2 THR A 21 0.867 11.593 -11.745 1.00 74.25 C ATOM 0 H THR A 21 -0.767 9.424 -8.755 1.00 21.15 H new ATOM 0 HA THR A 21 1.835 9.818 -9.952 1.00 25.11 H new ATOM 0 HB THR A 21 -0.756 11.354 -10.379 1.00 13.35 H new ATOM 0 HG1 THR A 21 -1.388 9.456 -11.154 1.00 24.24 H new ATOM 0 HG21 THR A 21 0.227 11.888 -12.577 1.00 74.25 H new ATOM 0 HG22 THR A 21 1.240 12.484 -11.240 1.00 74.25 H new ATOM 0 HG23 THR A 21 1.708 11.011 -12.122 1.00 74.25 H new ATOM 342 N THR A 22 0.746 11.731 -7.613 1.00 13.52 N ATOM 343 CA THR A 22 1.048 12.874 -6.760 1.00 62.10 C ATOM 344 C THR A 22 2.286 12.613 -5.910 1.00 20.35 C ATOM 345 O THR A 22 2.889 13.541 -5.372 1.00 61.42 O ATOM 346 CB THR A 22 -0.135 13.212 -5.834 1.00 10.43 C ATOM 347 OG1 THR A 22 -1.345 13.298 -6.595 1.00 64.24 O ATOM 348 CG2 THR A 22 0.106 14.526 -5.106 1.00 51.52 C ATOM 0 H THR A 22 0.041 11.098 -7.236 1.00 13.52 H new ATOM 0 HA THR A 22 1.236 13.721 -7.420 1.00 62.10 H new ATOM 0 HB THR A 22 -0.227 12.416 -5.095 1.00 10.43 H new ATOM 0 HG1 THR A 22 -2.092 13.512 -5.998 1.00 64.24 H new ATOM 0 HG21 THR A 22 -0.743 14.744 -4.458 1.00 51.52 H new ATOM 0 HG22 THR A 22 1.011 14.448 -4.504 1.00 51.52 H new ATOM 0 HG23 THR A 22 0.222 15.329 -5.834 1.00 51.52 H new ATOM 356 N GLY A 23 2.661 11.342 -5.792 1.00 15.21 N ATOM 357 CA GLY A 23 3.826 10.982 -5.005 1.00 53.14 C ATOM 358 C GLY A 23 4.892 10.290 -5.832 1.00 35.13 C ATOM 359 O GLY A 23 6.048 10.200 -5.417 1.00 41.14 O ATOM 0 H GLY A 23 2.179 10.556 -6.227 1.00 15.21 H new ATOM 0 HA2 GLY A 23 4.247 11.880 -4.553 1.00 53.14 H new ATOM 0 HA3 GLY A 23 3.521 10.327 -4.189 1.00 53.14 H new ATOM 363 N LEU A 24 4.503 9.798 -7.003 1.00 20.43 N ATOM 364 CA LEU A 24 5.434 9.108 -7.889 1.00 74.24 C ATOM 365 C LEU A 24 5.599 9.867 -9.202 1.00 62.20 C ATOM 366 O LEU A 24 6.281 9.404 -10.116 1.00 41.55 O ATOM 367 CB LEU A 24 4.944 7.685 -8.168 1.00 3.52 C ATOM 368 CG LEU A 24 6.015 6.677 -8.586 1.00 0.12 C ATOM 369 CD1 LEU A 24 6.505 5.889 -7.381 1.00 61.43 C ATOM 370 CD2 LEU A 24 5.476 5.739 -9.656 1.00 15.21 C ATOM 0 H LEU A 24 3.550 9.864 -7.361 1.00 20.43 H new ATOM 0 HA LEU A 24 6.403 9.061 -7.392 1.00 74.24 H new ATOM 0 HB2 LEU A 24 4.450 7.310 -7.272 1.00 3.52 H new ATOM 0 HB3 LEU A 24 4.189 7.729 -8.953 1.00 3.52 H new ATOM 0 HG LEU A 24 6.859 7.225 -9.004 1.00 0.12 H new ATOM 0 HD11 LEU A 24 7.267 5.176 -7.697 1.00 61.43 H new ATOM 0 HD12 LEU A 24 6.931 6.573 -6.647 1.00 61.43 H new ATOM 0 HD13 LEU A 24 5.669 5.351 -6.933 1.00 61.43 H new ATOM 0 HD21 LEU A 24 6.252 5.029 -9.941 1.00 15.21 H new ATOM 0 HD22 LEU A 24 4.614 5.198 -9.265 1.00 15.21 H new ATOM 0 HD23 LEU A 24 5.175 6.318 -10.529 1.00 15.21 H new TER 382 LEU A 24