USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -70:sc= 0.239 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -3.02! C(o=-3!,f=-5.1!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.590 0.149 -0.407 1.00 24.13 N ATOM 2 CA GLY A 1 1.668 0.178 -1.378 1.00 61.11 C ATOM 3 C GLY A 1 1.983 1.583 -1.853 1.00 71.41 C ATOM 4 O GLY A 1 1.668 1.947 -2.986 1.00 73.24 O ATOM 0 H1 GLY A 1 0.413 -0.833 -0.114 1.00 24.13 H new ATOM 0 H2 GLY A 1 0.856 0.716 0.424 1.00 24.13 H new ATOM 0 H3 GLY A 1 -0.272 0.543 -0.834 1.00 24.13 H new ATOM 0 HA2 GLY A 1 2.562 -0.262 -0.937 1.00 61.11 H new ATOM 0 HA3 GLY A 1 1.398 -0.440 -2.234 1.00 61.11 H new ATOM 8 N ILE A 2 2.604 2.374 -0.985 1.00 63.40 N ATOM 9 CA ILE A 2 2.961 3.746 -1.322 1.00 52.14 C ATOM 10 C ILE A 2 3.717 3.808 -2.645 1.00 50.41 C ATOM 11 O ILE A 2 3.158 4.186 -3.675 1.00 72.41 O ATOM 12 CB ILE A 2 3.822 4.391 -0.221 1.00 2.04 C ATOM 13 CG1 ILE A 2 4.680 3.331 0.473 1.00 62.44 C ATOM 14 CG2 ILE A 2 2.940 5.109 0.789 1.00 13.33 C ATOM 15 CD1 ILE A 2 6.111 3.766 0.702 1.00 74.02 C ATOM 0 H ILE A 2 2.870 2.088 -0.043 1.00 63.40 H new ATOM 0 HA ILE A 2 2.027 4.301 -1.413 1.00 52.14 H new ATOM 0 HB ILE A 2 4.485 5.124 -0.682 1.00 2.04 H new ATOM 0 HG12 ILE A 2 4.227 3.080 1.432 1.00 62.44 H new ATOM 0 HG13 ILE A 2 4.677 2.422 -0.129 1.00 62.44 H new ATOM 0 HG21 ILE A 2 3.564 5.560 1.561 1.00 13.33 H new ATOM 0 HG22 ILE A 2 2.368 5.888 0.284 1.00 13.33 H new ATOM 0 HG23 ILE A 2 2.255 4.395 1.247 1.00 13.33 H new ATOM 0 HD11 ILE A 2 6.660 2.965 1.198 1.00 74.02 H new ATOM 0 HD12 ILE A 2 6.581 3.989 -0.256 1.00 74.02 H new ATOM 0 HD13 ILE A 2 6.124 4.657 1.329 1.00 74.02 H new ATOM 27 N PHE A 3 4.992 3.434 -2.610 1.00 14.22 N ATOM 28 CA PHE A 3 5.825 3.446 -3.806 1.00 44.51 C ATOM 29 C PHE A 3 5.246 2.533 -4.882 1.00 62.41 C ATOM 30 O PHE A 3 5.625 2.614 -6.050 1.00 61.25 O ATOM 31 CB PHE A 3 7.252 3.010 -3.464 1.00 55.21 C ATOM 32 CG PHE A 3 7.312 1.774 -2.613 1.00 4.20 C ATOM 33 CD1 PHE A 3 6.867 0.557 -3.103 1.00 14.22 C ATOM 34 CD2 PHE A 3 7.816 1.829 -1.323 1.00 40.14 C ATOM 35 CE1 PHE A 3 6.921 -0.581 -2.321 1.00 72.53 C ATOM 36 CE2 PHE A 3 7.873 0.694 -0.537 1.00 62.43 C ATOM 37 CZ PHE A 3 7.426 -0.513 -1.038 1.00 31.55 C ATOM 0 H PHE A 3 5.470 3.119 -1.766 1.00 14.22 H new ATOM 0 HA PHE A 3 5.847 4.465 -4.193 1.00 44.51 H new ATOM 0 HB2 PHE A 3 7.801 2.832 -4.389 1.00 55.21 H new ATOM 0 HB3 PHE A 3 7.758 3.824 -2.945 1.00 55.21 H new ATOM 0 HD1 PHE A 3 6.474 0.497 -4.107 1.00 14.22 H new ATOM 0 HD2 PHE A 3 8.168 2.770 -0.927 1.00 40.14 H new ATOM 0 HE1 PHE A 3 6.568 -1.523 -2.713 1.00 72.53 H new ATOM 0 HE2 PHE A 3 8.266 0.751 0.467 1.00 62.43 H new ATOM 0 HZ PHE A 3 7.471 -1.402 -0.427 1.00 31.55 H new ATOM 47 N SER A 4 4.326 1.663 -4.479 1.00 32.44 N ATOM 48 CA SER A 4 3.697 0.730 -5.406 1.00 72.22 C ATOM 49 C SER A 4 2.390 1.301 -5.948 1.00 33.43 C ATOM 50 O SER A 4 1.688 0.650 -6.723 1.00 1.31 O ATOM 51 CB SER A 4 3.434 -0.610 -4.716 1.00 3.01 C ATOM 52 OG SER A 4 3.695 -0.527 -3.325 1.00 52.24 O ATOM 0 H SER A 4 3.999 1.585 -3.516 1.00 32.44 H new ATOM 0 HA SER A 4 4.379 0.572 -6.242 1.00 72.22 H new ATOM 0 HB2 SER A 4 2.398 -0.909 -4.878 1.00 3.01 H new ATOM 0 HB3 SER A 4 4.062 -1.382 -5.162 1.00 3.01 H new ATOM 0 HG SER A 4 4.660 -0.442 -3.178 1.00 52.24 H new ATOM 58 N LYS A 5 2.068 2.521 -5.534 1.00 1.44 N ATOM 59 CA LYS A 5 0.846 3.183 -5.976 1.00 45.02 C ATOM 60 C LYS A 5 0.698 3.094 -7.492 1.00 0.03 C ATOM 61 O LYS A 5 -0.383 2.799 -8.004 1.00 2.13 O ATOM 62 CB LYS A 5 0.849 4.649 -5.539 1.00 11.54 C ATOM 63 CG LYS A 5 2.084 5.414 -5.981 1.00 4.20 C ATOM 64 CD LYS A 5 1.872 6.087 -7.327 1.00 14.35 C ATOM 65 CE LYS A 5 2.168 7.578 -7.257 1.00 73.42 C ATOM 66 NZ LYS A 5 2.193 8.201 -8.609 1.00 42.52 N ATOM 0 H LYS A 5 2.637 3.073 -4.892 1.00 1.44 H new ATOM 0 HA LYS A 5 -0.001 2.675 -5.515 1.00 45.02 H new ATOM 0 HB2 LYS A 5 -0.036 5.141 -5.942 1.00 11.54 H new ATOM 0 HB3 LYS A 5 0.773 4.696 -4.453 1.00 11.54 H new ATOM 0 HG2 LYS A 5 2.334 6.166 -5.233 1.00 4.20 H new ATOM 0 HG3 LYS A 5 2.932 4.732 -6.044 1.00 4.20 H new ATOM 0 HD2 LYS A 5 2.516 5.622 -8.073 1.00 14.35 H new ATOM 0 HD3 LYS A 5 0.843 5.934 -7.654 1.00 14.35 H new ATOM 0 HE2 LYS A 5 1.413 8.070 -6.644 1.00 73.42 H new ATOM 0 HE3 LYS A 5 3.129 7.735 -6.767 1.00 73.42 H new ATOM 0 HZ1 LYS A 5 2.398 9.217 -8.519 1.00 42.52 H new ATOM 0 HZ2 LYS A 5 2.931 7.749 -9.186 1.00 42.52 H new ATOM 0 HZ3 LYS A 5 1.268 8.073 -9.067 1.00 42.52 H new ATOM 80 N LEU A 6 1.790 3.349 -8.204 1.00 53.24 N ATOM 81 CA LEU A 6 1.781 3.296 -9.662 1.00 43.32 C ATOM 82 C LEU A 6 1.739 1.853 -10.155 1.00 2.25 C ATOM 83 O LEU A 6 1.254 1.575 -11.251 1.00 21.24 O ATOM 84 CB LEU A 6 3.016 4.003 -10.225 1.00 14.31 C ATOM 85 CG LEU A 6 4.368 3.489 -9.730 1.00 12.12 C ATOM 86 CD1 LEU A 6 4.761 2.222 -10.473 1.00 25.24 C ATOM 87 CD2 LEU A 6 5.437 4.559 -9.893 1.00 5.14 C ATOM 0 H LEU A 6 2.692 3.594 -7.796 1.00 53.24 H new ATOM 0 HA LEU A 6 0.885 3.807 -10.014 1.00 43.32 H new ATOM 0 HB2 LEU A 6 2.994 3.919 -11.312 1.00 14.31 H new ATOM 0 HB3 LEU A 6 2.943 5.064 -9.985 1.00 14.31 H new ATOM 0 HG LEU A 6 4.279 3.251 -8.670 1.00 12.12 H new ATOM 0 HD11 LEU A 6 5.726 1.870 -10.108 1.00 25.24 H new ATOM 0 HD12 LEU A 6 4.007 1.453 -10.305 1.00 25.24 H new ATOM 0 HD13 LEU A 6 4.832 2.433 -11.540 1.00 25.24 H new ATOM 0 HD21 LEU A 6 6.393 4.176 -9.536 1.00 5.14 H new ATOM 0 HD22 LEU A 6 5.525 4.828 -10.946 1.00 5.14 H new ATOM 0 HD23 LEU A 6 5.160 5.441 -9.315 1.00 5.14 H new ATOM 99 N ALA A 7 2.249 0.939 -9.336 1.00 1.03 N ATOM 100 CA ALA A 7 2.266 -0.476 -9.686 1.00 12.22 C ATOM 101 C ALA A 7 0.876 -1.090 -9.556 1.00 22.13 C ATOM 102 O ALA A 7 0.462 -1.895 -10.389 1.00 51.41 O ATOM 103 CB ALA A 7 3.260 -1.224 -8.811 1.00 20.45 C ATOM 0 H ALA A 7 2.656 1.153 -8.426 1.00 1.03 H new ATOM 0 HA ALA A 7 2.577 -0.564 -10.727 1.00 12.22 H new ATOM 0 HB1 ALA A 7 3.262 -2.279 -9.083 1.00 20.45 H new ATOM 0 HB2 ALA A 7 4.257 -0.809 -8.957 1.00 20.45 H new ATOM 0 HB3 ALA A 7 2.974 -1.120 -7.764 1.00 20.45 H new ATOM 109 N GLY A 8 0.160 -0.706 -8.503 1.00 42.42 N ATOM 110 CA GLY A 8 -1.175 -1.229 -8.283 1.00 71.40 C ATOM 111 C GLY A 8 -2.223 -0.512 -9.110 1.00 52.51 C ATOM 112 O GLY A 8 -3.315 -1.035 -9.334 1.00 22.24 O ATOM 0 H GLY A 8 0.481 -0.042 -7.799 1.00 42.42 H new ATOM 0 HA2 GLY A 8 -1.190 -2.292 -8.526 1.00 71.40 H new ATOM 0 HA3 GLY A 8 -1.427 -1.140 -7.226 1.00 71.40 H new ATOM 116 N LYS A 9 -1.893 0.692 -9.565 1.00 41.40 N ATOM 117 CA LYS A 9 -2.813 1.485 -10.372 1.00 32.11 C ATOM 118 C LYS A 9 -2.794 1.027 -11.827 1.00 32.23 C ATOM 119 O LYS A 9 -3.840 0.910 -12.466 1.00 12.43 O ATOM 120 CB LYS A 9 -2.449 2.969 -10.289 1.00 22.14 C ATOM 121 CG LYS A 9 -3.131 3.823 -11.343 1.00 70.23 C ATOM 122 CD LYS A 9 -4.608 3.486 -11.464 1.00 63.31 C ATOM 123 CE LYS A 9 -5.465 4.742 -11.500 1.00 30.43 C ATOM 124 NZ LYS A 9 -6.768 4.544 -10.807 1.00 32.52 N ATOM 0 H LYS A 9 -0.994 1.140 -9.388 1.00 41.40 H new ATOM 0 HA LYS A 9 -3.819 1.341 -9.977 1.00 32.11 H new ATOM 0 HB2 LYS A 9 -2.715 3.345 -9.301 1.00 22.14 H new ATOM 0 HB3 LYS A 9 -1.369 3.076 -10.390 1.00 22.14 H new ATOM 0 HG2 LYS A 9 -3.017 4.877 -11.088 1.00 70.23 H new ATOM 0 HG3 LYS A 9 -2.643 3.673 -12.306 1.00 70.23 H new ATOM 0 HD2 LYS A 9 -4.776 2.903 -12.370 1.00 63.31 H new ATOM 0 HD3 LYS A 9 -4.910 2.862 -10.623 1.00 63.31 H new ATOM 0 HE2 LYS A 9 -4.925 5.564 -11.030 1.00 30.43 H new ATOM 0 HE3 LYS A 9 -5.645 5.030 -12.536 1.00 30.43 H new ATOM 0 HZ1 LYS A 9 -7.323 5.422 -10.853 1.00 32.52 H new ATOM 0 HZ2 LYS A 9 -7.295 3.777 -11.271 1.00 32.52 H new ATOM 0 HZ3 LYS A 9 -6.598 4.294 -9.812 1.00 32.52 H new ATOM 138 N LYS A 10 -1.599 0.767 -12.345 1.00 24.43 N ATOM 139 CA LYS A 10 -1.443 0.318 -13.723 1.00 43.23 C ATOM 140 C LYS A 10 -2.161 -1.008 -13.949 1.00 34.23 C ATOM 141 O LYS A 10 -2.946 -1.148 -14.888 1.00 2.14 O ATOM 142 CB LYS A 10 0.041 0.172 -14.069 1.00 31.31 C ATOM 143 CG LYS A 10 0.299 -0.698 -15.287 1.00 54.24 C ATOM 144 CD LYS A 10 -0.494 -0.219 -16.492 1.00 43.41 C ATOM 145 CE LYS A 10 0.402 -0.019 -17.705 1.00 62.30 C ATOM 146 NZ LYS A 10 -0.380 0.022 -18.972 1.00 0.15 N ATOM 0 H LYS A 10 -0.723 0.860 -11.831 1.00 24.43 H new ATOM 0 HA LYS A 10 -1.890 1.068 -14.375 1.00 43.23 H new ATOM 0 HB2 LYS A 10 0.464 1.161 -14.244 1.00 31.31 H new ATOM 0 HB3 LYS A 10 0.565 -0.252 -13.212 1.00 31.31 H new ATOM 0 HG2 LYS A 10 1.363 -0.689 -15.523 1.00 54.24 H new ATOM 0 HG3 LYS A 10 0.032 -1.730 -15.061 1.00 54.24 H new ATOM 0 HD2 LYS A 10 -1.272 -0.945 -16.729 1.00 43.41 H new ATOM 0 HD3 LYS A 10 -0.995 0.718 -16.250 1.00 43.41 H new ATOM 0 HE2 LYS A 10 0.962 0.910 -17.594 1.00 62.30 H new ATOM 0 HE3 LYS A 10 1.132 -0.827 -17.755 1.00 62.30 H new ATOM 0 HZ1 LYS A 10 0.267 0.160 -19.775 1.00 0.15 H new ATOM 0 HZ2 LYS A 10 -0.895 -0.874 -19.092 1.00 0.15 H new ATOM 0 HZ3 LYS A 10 -1.059 0.809 -18.936 1.00 0.15 H new ATOM 160 N ILE A 11 -1.890 -1.978 -13.082 1.00 3.22 N ATOM 161 CA ILE A 11 -2.513 -3.291 -13.186 1.00 21.43 C ATOM 162 C ILE A 11 -4.034 -3.179 -13.201 1.00 45.23 C ATOM 163 O ILE A 11 -4.721 -3.992 -13.819 1.00 53.23 O ATOM 164 CB ILE A 11 -2.089 -4.209 -12.024 1.00 12.05 C ATOM 165 CG1 ILE A 11 -2.615 -3.661 -10.695 1.00 61.50 C ATOM 166 CG2 ILE A 11 -0.575 -4.348 -11.983 1.00 43.23 C ATOM 167 CD1 ILE A 11 -3.840 -4.387 -10.185 1.00 54.11 C ATOM 0 H ILE A 11 -1.243 -1.879 -12.300 1.00 3.22 H new ATOM 0 HA ILE A 11 -2.174 -3.727 -14.126 1.00 21.43 H new ATOM 0 HB ILE A 11 -2.520 -5.197 -12.185 1.00 12.05 H new ATOM 0 HG12 ILE A 11 -1.826 -3.727 -9.946 1.00 61.50 H new ATOM 0 HG13 ILE A 11 -2.853 -2.604 -10.816 1.00 61.50 H new ATOM 0 HG21 ILE A 11 -0.292 -5.000 -11.156 1.00 43.23 H new ATOM 0 HG22 ILE A 11 -0.224 -4.778 -12.921 1.00 43.23 H new ATOM 0 HG23 ILE A 11 -0.123 -3.366 -11.842 1.00 43.23 H new ATOM 0 HD11 ILE A 11 -4.157 -3.946 -9.240 1.00 54.11 H new ATOM 0 HD12 ILE A 11 -4.645 -4.300 -10.915 1.00 54.11 H new ATOM 0 HD13 ILE A 11 -3.602 -5.440 -10.032 1.00 54.11 H new ATOM 179 N LYS A 12 -4.553 -2.164 -12.519 1.00 32.24 N ATOM 180 CA LYS A 12 -5.993 -1.941 -12.455 1.00 63.45 C ATOM 181 C LYS A 12 -6.446 -0.997 -13.564 1.00 73.23 C ATOM 182 O LYS A 12 -7.639 -0.878 -13.841 1.00 40.31 O ATOM 183 CB LYS A 12 -6.381 -1.367 -11.091 1.00 73.02 C ATOM 184 CG LYS A 12 -7.861 -1.500 -10.775 1.00 1.54 C ATOM 185 CD LYS A 12 -8.634 -0.261 -11.195 1.00 11.23 C ATOM 186 CE LYS A 12 -9.133 0.520 -9.989 1.00 10.51 C ATOM 187 NZ LYS A 12 -10.573 0.259 -9.716 1.00 15.40 N ATOM 0 H LYS A 12 -3.998 -1.482 -12.002 1.00 32.24 H new ATOM 0 HA LYS A 12 -6.491 -2.901 -12.593 1.00 63.45 H new ATOM 0 HB2 LYS A 12 -5.805 -1.873 -10.316 1.00 73.02 H new ATOM 0 HB3 LYS A 12 -6.104 -0.313 -11.057 1.00 73.02 H new ATOM 0 HG2 LYS A 12 -8.266 -2.373 -11.286 1.00 1.54 H new ATOM 0 HG3 LYS A 12 -7.992 -1.667 -9.706 1.00 1.54 H new ATOM 0 HD2 LYS A 12 -7.996 0.378 -11.805 1.00 11.23 H new ATOM 0 HD3 LYS A 12 -9.481 -0.552 -11.817 1.00 11.23 H new ATOM 0 HE2 LYS A 12 -8.543 0.251 -9.113 1.00 10.51 H new ATOM 0 HE3 LYS A 12 -8.983 1.586 -10.159 1.00 10.51 H new ATOM 0 HZ1 LYS A 12 -10.875 0.810 -8.887 1.00 15.40 H new ATOM 0 HZ2 LYS A 12 -11.139 0.539 -10.542 1.00 15.40 H new ATOM 0 HZ3 LYS A 12 -10.713 -0.754 -9.528 1.00 15.40 H new ATOM 201 N ASN A 13 -5.486 -0.330 -14.196 1.00 54.43 N ATOM 202 CA ASN A 13 -5.788 0.603 -15.276 1.00 1.30 C ATOM 203 C ASN A 13 -6.664 -0.057 -16.336 1.00 51.43 C ATOM 204 O ASN A 13 -7.391 0.620 -17.065 1.00 72.54 O ATOM 205 CB ASN A 13 -4.494 1.114 -15.913 1.00 61.11 C ATOM 206 CG ASN A 13 -4.747 2.176 -16.965 1.00 55.22 C ATOM 207 OD1 ASN A 13 -5.105 3.310 -16.645 1.00 21.10 O ATOM 208 ND2 ASN A 13 -4.563 1.813 -18.229 1.00 73.21 N ATOM 0 H ASN A 13 -4.493 -0.418 -13.979 1.00 54.43 H new ATOM 0 HA ASN A 13 -6.334 1.446 -14.853 1.00 1.30 H new ATOM 0 HB2 ASN A 13 -3.847 1.522 -15.137 1.00 61.11 H new ATOM 0 HB3 ASN A 13 -3.960 0.278 -16.366 1.00 61.11 H new ATOM 0 HD21 ASN A 13 -4.719 2.485 -18.980 1.00 73.21 H new ATOM 0 HD22 ASN A 13 -4.266 0.862 -18.448 1.00 73.21 H new ATOM 215 N LEU A 14 -6.591 -1.381 -16.416 1.00 45.54 N ATOM 216 CA LEU A 14 -7.377 -2.133 -17.387 1.00 74.31 C ATOM 217 C LEU A 14 -8.870 -1.979 -17.115 1.00 33.54 C ATOM 218 O LEU A 14 -9.675 -1.883 -18.042 1.00 41.42 O ATOM 219 CB LEU A 14 -6.990 -3.613 -17.350 1.00 13.34 C ATOM 220 CG LEU A 14 -7.714 -4.521 -18.344 1.00 32.32 C ATOM 221 CD1 LEU A 14 -7.763 -3.875 -19.720 1.00 35.15 C ATOM 222 CD2 LEU A 14 -7.035 -5.881 -18.415 1.00 73.44 C ATOM 0 H LEU A 14 -5.995 -1.956 -15.820 1.00 45.54 H new ATOM 0 HA LEU A 14 -7.164 -1.733 -18.378 1.00 74.31 H new ATOM 0 HB2 LEU A 14 -5.918 -3.692 -17.530 1.00 13.34 H new ATOM 0 HB3 LEU A 14 -7.173 -3.991 -16.344 1.00 13.34 H new ATOM 0 HG LEU A 14 -8.737 -4.665 -17.997 1.00 32.32 H new ATOM 0 HD11 LEU A 14 -8.282 -4.536 -20.414 1.00 35.15 H new ATOM 0 HD12 LEU A 14 -8.294 -2.925 -19.657 1.00 35.15 H new ATOM 0 HD13 LEU A 14 -6.748 -3.700 -20.076 1.00 35.15 H new ATOM 0 HD21 LEU A 14 -7.563 -6.515 -19.127 1.00 73.44 H new ATOM 0 HD22 LEU A 14 -6.002 -5.755 -18.738 1.00 73.44 H new ATOM 0 HD23 LEU A 14 -7.053 -6.348 -17.431 1.00 73.44 H new ATOM 234 N LEU A 15 -9.234 -1.956 -15.837 1.00 43.41 N ATOM 235 CA LEU A 15 -10.630 -1.811 -15.441 1.00 53.15 C ATOM 236 C LEU A 15 -11.189 -0.467 -15.898 1.00 11.01 C ATOM 237 O LEU A 15 -12.244 -0.405 -16.530 1.00 13.24 O ATOM 238 CB LEU A 15 -10.767 -1.944 -13.924 1.00 35.22 C ATOM 239 CG LEU A 15 -12.167 -2.271 -13.403 1.00 33.15 C ATOM 240 CD1 LEU A 15 -12.675 -3.568 -14.014 1.00 13.41 C ATOM 241 CD2 LEU A 15 -12.163 -2.361 -11.883 1.00 71.35 C ATOM 0 H LEU A 15 -8.581 -2.036 -15.057 1.00 43.41 H new ATOM 0 HA LEU A 15 -11.202 -2.604 -15.922 1.00 53.15 H new ATOM 0 HB2 LEU A 15 -10.084 -2.722 -13.584 1.00 35.22 H new ATOM 0 HB3 LEU A 15 -10.440 -1.010 -13.466 1.00 35.22 H new ATOM 0 HG LEU A 15 -12.840 -1.466 -13.698 1.00 33.15 H new ATOM 0 HD11 LEU A 15 -13.672 -3.784 -13.631 1.00 13.41 H new ATOM 0 HD12 LEU A 15 -12.716 -3.468 -15.099 1.00 13.41 H new ATOM 0 HD13 LEU A 15 -12.001 -4.383 -13.750 1.00 13.41 H new ATOM 0 HD21 LEU A 15 -13.167 -2.594 -11.530 1.00 71.35 H new ATOM 0 HD22 LEU A 15 -11.476 -3.146 -11.567 1.00 71.35 H new ATOM 0 HD23 LEU A 15 -11.843 -1.407 -11.463 1.00 71.35 H new ATOM 253 N ILE A 16 -10.474 0.605 -15.576 1.00 1.43 N ATOM 254 CA ILE A 16 -10.897 1.948 -15.956 1.00 21.44 C ATOM 255 C ILE A 16 -10.835 2.136 -17.468 1.00 12.04 C ATOM 256 O ILE A 16 -11.484 3.025 -18.020 1.00 21.43 O ATOM 257 CB ILE A 16 -10.028 3.024 -15.279 1.00 43.35 C ATOM 258 CG1 ILE A 16 -8.576 2.907 -15.748 1.00 41.32 C ATOM 259 CG2 ILE A 16 -10.113 2.900 -13.766 1.00 2.04 C ATOM 260 CD1 ILE A 16 -7.691 4.033 -15.260 1.00 61.25 C ATOM 0 H ILE A 16 -9.599 0.570 -15.053 1.00 1.43 H new ATOM 0 HA ILE A 16 -11.928 2.062 -15.620 1.00 21.44 H new ATOM 0 HB ILE A 16 -10.405 4.006 -15.564 1.00 43.35 H new ATOM 0 HG12 ILE A 16 -8.166 1.958 -15.402 1.00 41.32 H new ATOM 0 HG13 ILE A 16 -8.555 2.885 -16.838 1.00 41.32 H new ATOM 0 HG21 ILE A 16 -9.493 3.668 -13.303 1.00 2.04 H new ATOM 0 HG22 ILE A 16 -11.148 3.028 -13.448 1.00 2.04 H new ATOM 0 HG23 ILE A 16 -9.759 1.915 -13.461 1.00 2.04 H new ATOM 0 HD11 ILE A 16 -6.677 3.885 -15.630 1.00 61.25 H new ATOM 0 HD12 ILE A 16 -8.076 4.984 -15.627 1.00 61.25 H new ATOM 0 HD13 ILE A 16 -7.682 4.042 -14.170 1.00 61.25 H new ATOM 272 N SER A 17 -10.052 1.292 -18.132 1.00 42.51 N ATOM 273 CA SER A 17 -9.904 1.367 -19.581 1.00 24.02 C ATOM 274 C SER A 17 -11.001 0.571 -20.281 1.00 22.12 C ATOM 275 O SER A 17 -11.497 0.969 -21.334 1.00 64.00 O ATOM 276 CB SER A 17 -8.530 0.842 -20.002 1.00 5.33 C ATOM 277 OG SER A 17 -7.564 1.880 -19.996 1.00 70.55 O ATOM 0 H SER A 17 -9.511 0.549 -17.690 1.00 42.51 H new ATOM 0 HA SER A 17 -9.992 2.412 -19.877 1.00 24.02 H new ATOM 0 HB2 SER A 17 -8.218 0.047 -19.325 1.00 5.33 H new ATOM 0 HB3 SER A 17 -8.594 0.406 -20.999 1.00 5.33 H new ATOM 0 HG SER A 17 -6.694 1.519 -20.267 1.00 70.55 H new ATOM 283 N GLY A 18 -11.375 -0.558 -19.686 1.00 74.14 N ATOM 284 CA GLY A 18 -12.411 -1.393 -20.266 1.00 21.41 C ATOM 285 C GLY A 18 -13.794 -1.039 -19.757 1.00 30.34 C ATOM 286 O GLY A 18 -14.795 -1.578 -20.230 1.00 72.42 O ATOM 0 H GLY A 18 -10.980 -0.909 -18.814 1.00 74.14 H new ATOM 0 HA2 GLY A 18 -12.390 -1.292 -21.351 1.00 21.41 H new ATOM 0 HA3 GLY A 18 -12.200 -2.438 -20.039 1.00 21.41 H new ATOM 290 N LEU A 19 -13.852 -0.132 -18.788 1.00 24.11 N ATOM 291 CA LEU A 19 -15.123 0.293 -18.212 1.00 22.40 C ATOM 292 C LEU A 19 -15.618 1.576 -18.871 1.00 44.03 C ATOM 293 O LEU A 19 -16.557 1.556 -19.667 1.00 12.23 O ATOM 294 CB LEU A 19 -14.977 0.504 -16.704 1.00 61.10 C ATOM 295 CG LEU A 19 -16.272 0.769 -15.935 1.00 4.20 C ATOM 296 CD1 LEU A 19 -16.734 2.202 -16.147 1.00 54.22 C ATOM 297 CD2 LEU A 19 -17.355 -0.211 -16.360 1.00 22.51 C ATOM 0 H LEU A 19 -13.033 0.323 -18.385 1.00 24.11 H new ATOM 0 HA LEU A 19 -15.856 -0.493 -18.393 1.00 22.40 H new ATOM 0 HB2 LEU A 19 -14.499 -0.379 -16.278 1.00 61.10 H new ATOM 0 HB3 LEU A 19 -14.301 1.343 -16.538 1.00 61.10 H new ATOM 0 HG LEU A 19 -16.077 0.625 -14.872 1.00 4.20 H new ATOM 0 HD11 LEU A 19 -17.657 2.373 -15.592 1.00 54.22 H new ATOM 0 HD12 LEU A 19 -15.965 2.888 -15.792 1.00 54.22 H new ATOM 0 HD13 LEU A 19 -16.912 2.374 -17.209 1.00 54.22 H new ATOM 0 HD21 LEU A 19 -18.269 -0.007 -15.802 1.00 22.51 H new ATOM 0 HD22 LEU A 19 -17.548 -0.099 -17.427 1.00 22.51 H new ATOM 0 HD23 LEU A 19 -17.025 -1.229 -16.156 1.00 22.51 H new ATOM 309 N LYS A 20 -14.978 2.691 -18.537 1.00 44.40 N ATOM 310 CA LYS A 20 -15.349 3.985 -19.098 1.00 71.24 C ATOM 311 C LYS A 20 -14.612 4.241 -20.409 1.00 75.34 C ATOM 312 O LYS A 20 -14.971 5.140 -21.169 1.00 31.32 O ATOM 313 CB LYS A 20 -15.041 5.104 -18.101 1.00 52.12 C ATOM 314 CG LYS A 20 -13.566 5.229 -17.764 1.00 4.14 C ATOM 315 CD LYS A 20 -13.257 4.654 -16.392 1.00 22.44 C ATOM 316 CE LYS A 20 -13.599 5.638 -15.284 1.00 55.32 C ATOM 317 NZ LYS A 20 -12.426 6.470 -14.899 1.00 51.41 N ATOM 0 H LYS A 20 -14.199 2.725 -17.880 1.00 44.40 H new ATOM 0 HA LYS A 20 -16.420 3.971 -19.300 1.00 71.24 H new ATOM 0 HB2 LYS A 20 -15.393 6.051 -18.510 1.00 52.12 H new ATOM 0 HB3 LYS A 20 -15.601 4.926 -17.183 1.00 52.12 H new ATOM 0 HG2 LYS A 20 -12.974 4.711 -18.518 1.00 4.14 H new ATOM 0 HG3 LYS A 20 -13.273 6.278 -17.794 1.00 4.14 H new ATOM 0 HD2 LYS A 20 -13.820 3.732 -16.248 1.00 22.44 H new ATOM 0 HD3 LYS A 20 -12.200 4.394 -16.335 1.00 22.44 H new ATOM 0 HE2 LYS A 20 -14.412 6.286 -15.612 1.00 55.32 H new ATOM 0 HE3 LYS A 20 -13.959 5.092 -14.412 1.00 55.32 H new ATOM 0 HZ1 LYS A 20 -12.700 7.127 -14.141 1.00 51.41 H new ATOM 0 HZ2 LYS A 20 -11.659 5.854 -14.562 1.00 51.41 H new ATOM 0 HZ3 LYS A 20 -12.098 7.011 -15.725 1.00 51.41 H new ATOM 331 N GLY A 21 -13.581 3.443 -20.669 1.00 60.12 N ATOM 332 CA GLY A 21 -12.812 3.599 -21.890 1.00 25.23 C ATOM 333 C GLY A 21 -13.433 2.869 -23.064 1.00 50.20 C ATOM 334 O GLY A 21 -13.288 3.289 -24.212 1.00 5.52 O ATOM 0 H GLY A 21 -13.265 2.692 -20.056 1.00 60.12 H new ATOM 0 HA2 GLY A 21 -12.727 4.659 -22.129 1.00 25.23 H new ATOM 0 HA3 GLY A 21 -11.800 3.227 -21.729 1.00 25.23 H new TER 338 GLY A 21