USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 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 Set 1.1: A 13 ASN : amide:sc= -4.27! C(o=-4.3!,f=-4.9!) USER MOD Set 1.2: A 17 SER OG : rot -170:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 47:sc= 1.32 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.631) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.514 -0.285 -0.040 1.00 1.31 N ATOM 2 CA GLY A 1 2.231 -0.166 -1.296 1.00 74.23 C ATOM 3 C GLY A 1 2.402 1.275 -1.732 1.00 52.44 C ATOM 4 O GLY A 1 2.000 1.649 -2.835 1.00 14.34 O ATOM 0 H1 GLY A 1 1.423 -1.289 0.214 1.00 1.31 H new ATOM 0 H2 GLY A 1 2.037 0.215 0.707 1.00 1.31 H new ATOM 0 H3 GLY A 1 0.567 0.134 -0.140 1.00 1.31 H new ATOM 0 HA2 GLY A 1 3.212 -0.631 -1.196 1.00 74.23 H new ATOM 0 HA3 GLY A 1 1.695 -0.715 -2.070 1.00 74.23 H new ATOM 8 N ILE A 2 2.998 2.087 -0.866 1.00 4.11 N ATOM 9 CA ILE A 2 3.221 3.496 -1.168 1.00 31.42 C ATOM 10 C ILE A 2 3.873 3.668 -2.535 1.00 51.44 C ATOM 11 O ILE A 2 3.214 4.041 -3.507 1.00 4.35 O ATOM 12 CB ILE A 2 4.106 4.167 -0.101 1.00 51.11 C ATOM 13 CG1 ILE A 2 5.091 3.154 0.487 1.00 14.40 C ATOM 14 CG2 ILE A 2 3.244 4.775 0.996 1.00 64.13 C ATOM 15 CD1 ILE A 2 6.497 3.692 0.629 1.00 23.03 C ATOM 0 H ILE A 2 3.335 1.794 0.051 1.00 4.11 H new ATOM 0 HA ILE A 2 2.243 3.977 -1.172 1.00 31.42 H new ATOM 0 HB ILE A 2 4.676 4.967 -0.573 1.00 51.11 H new ATOM 0 HG12 ILE A 2 4.732 2.836 1.466 1.00 14.40 H new ATOM 0 HG13 ILE A 2 5.112 2.269 -0.148 1.00 14.40 H new ATOM 0 HG21 ILE A 2 3.884 5.245 1.743 1.00 64.13 H new ATOM 0 HG22 ILE A 2 2.580 5.523 0.564 1.00 64.13 H new ATOM 0 HG23 ILE A 2 2.650 3.992 1.468 1.00 64.13 H new ATOM 0 HD11 ILE A 2 7.141 2.921 1.052 1.00 23.03 H new ATOM 0 HD12 ILE A 2 6.876 3.984 -0.351 1.00 23.03 H new ATOM 0 HD13 ILE A 2 6.490 4.560 1.288 1.00 23.03 H new ATOM 27 N PHE A 3 5.171 3.393 -2.605 1.00 1.01 N ATOM 28 CA PHE A 3 5.913 3.517 -3.854 1.00 62.01 C ATOM 29 C PHE A 3 5.329 2.602 -4.927 1.00 1.23 C ATOM 30 O PHE A 3 5.619 2.755 -6.113 1.00 50.12 O ATOM 31 CB PHE A 3 7.389 3.182 -3.631 1.00 23.25 C ATOM 32 CG PHE A 3 7.605 1.924 -2.838 1.00 41.21 C ATOM 33 CD1 PHE A 3 7.218 0.695 -3.346 1.00 30.41 C ATOM 34 CD2 PHE A 3 8.195 1.972 -1.585 1.00 73.21 C ATOM 35 CE1 PHE A 3 7.415 -0.465 -2.620 1.00 5.45 C ATOM 36 CE2 PHE A 3 8.395 0.816 -0.854 1.00 41.04 C ATOM 37 CZ PHE A 3 8.004 -0.404 -1.372 1.00 11.54 C ATOM 0 H PHE A 3 5.731 3.083 -1.811 1.00 1.01 H new ATOM 0 HA PHE A 3 5.829 4.549 -4.196 1.00 62.01 H new ATOM 0 HB2 PHE A 3 7.881 3.081 -4.599 1.00 23.25 H new ATOM 0 HB3 PHE A 3 7.868 4.014 -3.115 1.00 23.25 H new ATOM 0 HD1 PHE A 3 6.757 0.642 -4.321 1.00 30.41 H new ATOM 0 HD2 PHE A 3 8.502 2.923 -1.175 1.00 73.21 H new ATOM 0 HE1 PHE A 3 7.109 -1.417 -3.028 1.00 5.45 H new ATOM 0 HE2 PHE A 3 8.856 0.866 0.121 1.00 41.04 H new ATOM 0 HZ PHE A 3 8.159 -1.308 -0.802 1.00 11.54 H new ATOM 47 N SER A 4 4.505 1.651 -4.500 1.00 21.42 N ATOM 48 CA SER A 4 3.883 0.708 -5.422 1.00 62.30 C ATOM 49 C SER A 4 2.515 1.210 -5.872 1.00 14.22 C ATOM 50 O SER A 4 1.822 0.552 -6.648 1.00 64.42 O ATOM 51 CB SER A 4 3.743 -0.666 -4.763 1.00 45.11 C ATOM 52 OG SER A 4 4.981 -1.105 -4.231 1.00 44.40 O ATOM 0 H SER A 4 4.252 1.513 -3.521 1.00 21.42 H new ATOM 0 HA SER A 4 4.525 0.619 -6.299 1.00 62.30 H new ATOM 0 HB2 SER A 4 2.999 -0.617 -3.968 1.00 45.11 H new ATOM 0 HB3 SER A 4 3.381 -1.389 -5.495 1.00 45.11 H new ATOM 0 HG SER A 4 5.397 -0.376 -3.725 1.00 44.40 H new ATOM 58 N LYS A 5 2.130 2.382 -5.378 1.00 2.31 N ATOM 59 CA LYS A 5 0.846 2.976 -5.728 1.00 54.40 C ATOM 60 C LYS A 5 0.629 2.954 -7.238 1.00 3.32 C ATOM 61 O LYS A 5 -0.452 2.607 -7.715 1.00 42.34 O ATOM 62 CB LYS A 5 0.768 4.415 -5.212 1.00 42.11 C ATOM 63 CG LYS A 5 1.920 5.290 -5.676 1.00 14.41 C ATOM 64 CD LYS A 5 1.585 6.013 -6.970 1.00 73.10 C ATOM 65 CE LYS A 5 1.774 7.516 -6.834 1.00 72.02 C ATOM 66 NZ LYS A 5 1.954 8.174 -8.158 1.00 12.22 N ATOM 0 H LYS A 5 2.690 2.940 -4.733 1.00 2.31 H new ATOM 0 HA LYS A 5 0.061 2.385 -5.257 1.00 54.40 H new ATOM 0 HB2 LYS A 5 -0.171 4.860 -5.541 1.00 42.11 H new ATOM 0 HB3 LYS A 5 0.749 4.401 -4.122 1.00 42.11 H new ATOM 0 HG2 LYS A 5 2.159 6.019 -4.902 1.00 14.41 H new ATOM 0 HG3 LYS A 5 2.809 4.676 -5.821 1.00 14.41 H new ATOM 0 HD2 LYS A 5 2.219 5.637 -7.773 1.00 73.10 H new ATOM 0 HD3 LYS A 5 0.554 5.799 -7.251 1.00 73.10 H new ATOM 0 HE2 LYS A 5 0.909 7.947 -6.329 1.00 72.02 H new ATOM 0 HE3 LYS A 5 2.643 7.718 -6.207 1.00 72.02 H new ATOM 0 HZ1 LYS A 5 2.080 9.197 -8.023 1.00 12.22 H new ATOM 0 HZ2 LYS A 5 2.794 7.781 -8.630 1.00 12.22 H new ATOM 0 HZ3 LYS A 5 1.114 8.003 -8.748 1.00 12.22 H new ATOM 80 N LEU A 6 1.664 3.325 -7.984 1.00 74.14 N ATOM 81 CA LEU A 6 1.587 3.346 -9.441 1.00 42.01 C ATOM 82 C LEU A 6 1.614 1.930 -10.008 1.00 42.44 C ATOM 83 O LEU A 6 1.094 1.676 -11.094 1.00 41.33 O ATOM 84 CB LEU A 6 2.744 4.162 -10.020 1.00 62.04 C ATOM 85 CG LEU A 6 4.149 3.717 -9.614 1.00 23.53 C ATOM 86 CD1 LEU A 6 4.590 2.520 -10.442 1.00 25.31 C ATOM 87 CD2 LEU A 6 5.137 4.864 -9.764 1.00 10.53 C ATOM 0 H LEU A 6 2.565 3.615 -7.605 1.00 74.14 H new ATOM 0 HA LEU A 6 0.644 3.813 -9.724 1.00 42.01 H new ATOM 0 HB2 LEU A 6 2.675 4.132 -11.107 1.00 62.04 H new ATOM 0 HB3 LEU A 6 2.614 5.202 -9.721 1.00 62.04 H new ATOM 0 HG LEU A 6 4.126 3.419 -8.566 1.00 23.53 H new ATOM 0 HD11 LEU A 6 5.592 2.217 -10.139 1.00 25.31 H new ATOM 0 HD12 LEU A 6 3.898 1.693 -10.283 1.00 25.31 H new ATOM 0 HD13 LEU A 6 4.596 2.790 -11.498 1.00 25.31 H new ATOM 0 HD21 LEU A 6 6.132 4.528 -9.470 1.00 10.53 H new ATOM 0 HD22 LEU A 6 5.157 5.193 -10.803 1.00 10.53 H new ATOM 0 HD23 LEU A 6 4.831 5.693 -9.126 1.00 10.53 H new ATOM 99 N ALA A 7 2.222 1.012 -9.265 1.00 23.03 N ATOM 100 CA ALA A 7 2.313 -0.379 -9.691 1.00 41.25 C ATOM 101 C ALA A 7 0.975 -1.091 -9.529 1.00 72.41 C ATOM 102 O ALA A 7 0.571 -1.878 -10.385 1.00 3.22 O ATOM 103 CB ALA A 7 3.397 -1.102 -8.906 1.00 61.11 C ATOM 0 H ALA A 7 2.659 1.206 -8.364 1.00 23.03 H new ATOM 0 HA ALA A 7 2.576 -0.393 -10.749 1.00 41.25 H new ATOM 0 HB1 ALA A 7 3.454 -2.140 -9.235 1.00 61.11 H new ATOM 0 HB2 ALA A 7 4.357 -0.614 -9.077 1.00 61.11 H new ATOM 0 HB3 ALA A 7 3.159 -1.071 -7.843 1.00 61.11 H new ATOM 109 N GLY A 8 0.290 -0.811 -8.424 1.00 64.20 N ATOM 110 CA GLY A 8 -0.995 -1.435 -8.169 1.00 51.35 C ATOM 111 C GLY A 8 -2.130 -0.739 -8.894 1.00 35.02 C ATOM 112 O GLY A 8 -3.204 -1.313 -9.079 1.00 21.25 O ATOM 0 H GLY A 8 0.602 -0.163 -7.701 1.00 64.20 H new ATOM 0 HA2 GLY A 8 -0.956 -2.479 -8.478 1.00 51.35 H new ATOM 0 HA3 GLY A 8 -1.193 -1.427 -7.097 1.00 51.35 H new ATOM 116 N LYS A 9 -1.895 0.503 -9.305 1.00 35.45 N ATOM 117 CA LYS A 9 -2.906 1.279 -10.013 1.00 13.05 C ATOM 118 C LYS A 9 -2.924 0.925 -11.496 1.00 72.20 C ATOM 119 O LYS A 9 -3.988 0.803 -12.103 1.00 53.44 O ATOM 120 CB LYS A 9 -2.644 2.777 -9.838 1.00 25.50 C ATOM 121 CG LYS A 9 -3.439 3.649 -10.794 1.00 1.15 C ATOM 122 CD LYS A 9 -4.891 3.209 -10.872 1.00 53.44 C ATOM 123 CE LYS A 9 -5.839 4.394 -10.764 1.00 0.10 C ATOM 124 NZ LYS A 9 -7.262 3.982 -10.919 1.00 44.43 N ATOM 0 H LYS A 9 -1.013 0.994 -9.160 1.00 35.45 H new ATOM 0 HA LYS A 9 -3.879 1.035 -9.588 1.00 13.05 H new ATOM 0 HB2 LYS A 9 -2.885 3.062 -8.814 1.00 25.50 H new ATOM 0 HB3 LYS A 9 -1.581 2.971 -9.981 1.00 25.50 H new ATOM 0 HG2 LYS A 9 -3.390 4.688 -10.467 1.00 1.15 H new ATOM 0 HG3 LYS A 9 -2.991 3.605 -11.787 1.00 1.15 H new ATOM 0 HD2 LYS A 9 -5.064 2.688 -11.813 1.00 53.44 H new ATOM 0 HD3 LYS A 9 -5.101 2.500 -10.071 1.00 53.44 H new ATOM 0 HE2 LYS A 9 -5.705 4.880 -9.797 1.00 0.10 H new ATOM 0 HE3 LYS A 9 -5.589 5.130 -11.528 1.00 0.10 H new ATOM 0 HZ1 LYS A 9 -7.799 4.750 -11.370 1.00 44.43 H new ATOM 0 HZ2 LYS A 9 -7.314 3.129 -11.512 1.00 44.43 H new ATOM 0 HZ3 LYS A 9 -7.668 3.779 -9.984 1.00 44.43 H new ATOM 138 N LYS A 10 -1.740 0.759 -12.074 1.00 65.33 N ATOM 139 CA LYS A 10 -1.618 0.415 -13.486 1.00 51.31 C ATOM 140 C LYS A 10 -2.231 -0.953 -13.768 1.00 43.20 C ATOM 141 O LYS A 10 -3.011 -1.112 -14.707 1.00 62.14 O ATOM 142 CB LYS A 10 -0.148 0.425 -13.910 1.00 24.52 C ATOM 143 CG LYS A 10 0.059 0.193 -15.397 1.00 35.34 C ATOM 144 CD LYS A 10 -0.033 -1.283 -15.749 1.00 13.50 C ATOM 145 CE LYS A 10 0.705 -1.594 -17.042 1.00 1.13 C ATOM 146 NZ LYS A 10 0.329 -2.927 -17.588 1.00 53.03 N ATOM 0 H LYS A 10 -0.850 0.857 -11.586 1.00 65.33 H new ATOM 0 HA LYS A 10 -2.161 1.163 -14.064 1.00 51.31 H new ATOM 0 HB2 LYS A 10 0.294 1.383 -13.636 1.00 24.52 H new ATOM 0 HB3 LYS A 10 0.387 -0.344 -13.353 1.00 24.52 H new ATOM 0 HG2 LYS A 10 -0.689 0.750 -15.961 1.00 35.34 H new ATOM 0 HG3 LYS A 10 1.034 0.579 -15.694 1.00 35.34 H new ATOM 0 HD2 LYS A 10 0.385 -1.879 -14.938 1.00 13.50 H new ATOM 0 HD3 LYS A 10 -1.080 -1.570 -15.848 1.00 13.50 H new ATOM 0 HE2 LYS A 10 0.484 -0.823 -17.781 1.00 1.13 H new ATOM 0 HE3 LYS A 10 1.780 -1.565 -16.863 1.00 1.13 H new ATOM 0 HZ1 LYS A 10 0.853 -3.102 -18.469 1.00 53.03 H new ATOM 0 HZ2 LYS A 10 0.563 -3.665 -16.894 1.00 53.03 H new ATOM 0 HZ3 LYS A 10 -0.692 -2.947 -17.783 1.00 53.03 H new ATOM 160 N ILE A 11 -1.874 -1.936 -12.949 1.00 2.04 N ATOM 161 CA ILE A 11 -2.391 -3.289 -13.109 1.00 70.22 C ATOM 162 C ILE A 11 -3.915 -3.303 -13.071 1.00 74.31 C ATOM 163 O ILE A 11 -4.557 -4.123 -13.729 1.00 43.32 O ATOM 164 CB ILE A 11 -1.853 -4.231 -12.016 1.00 22.11 C ATOM 165 CG1 ILE A 11 -2.369 -3.801 -10.642 1.00 13.54 C ATOM 166 CG2 ILE A 11 -0.332 -4.249 -12.034 1.00 64.03 C ATOM 167 CD1 ILE A 11 -3.538 -4.626 -10.150 1.00 2.44 C ATOM 0 H ILE A 11 -1.229 -1.821 -12.168 1.00 2.04 H new ATOM 0 HA ILE A 11 -2.051 -3.643 -14.082 1.00 70.22 H new ATOM 0 HB ILE A 11 -2.212 -5.240 -12.219 1.00 22.11 H new ATOM 0 HG12 ILE A 11 -1.556 -3.871 -9.919 1.00 13.54 H new ATOM 0 HG13 ILE A 11 -2.667 -2.753 -10.686 1.00 13.54 H new ATOM 0 HG21 ILE A 11 0.033 -4.919 -11.256 1.00 64.03 H new ATOM 0 HG22 ILE A 11 0.016 -4.598 -13.006 1.00 64.03 H new ATOM 0 HG23 ILE A 11 0.046 -3.243 -11.853 1.00 64.03 H new ATOM 0 HD11 ILE A 11 -3.851 -4.265 -9.170 1.00 2.44 H new ATOM 0 HD12 ILE A 11 -4.367 -4.537 -10.852 1.00 2.44 H new ATOM 0 HD13 ILE A 11 -3.239 -5.671 -10.073 1.00 2.44 H new ATOM 179 N LYS A 12 -4.491 -2.389 -12.297 1.00 62.22 N ATOM 180 CA LYS A 12 -5.941 -2.293 -12.174 1.00 45.25 C ATOM 181 C LYS A 12 -6.487 -1.170 -13.050 1.00 11.42 C ATOM 182 O LYS A 12 -7.695 -0.946 -13.105 1.00 54.53 O ATOM 183 CB LYS A 12 -6.335 -2.054 -10.715 1.00 63.31 C ATOM 184 CG LYS A 12 -6.347 -0.588 -10.320 1.00 51.44 C ATOM 185 CD LYS A 12 -7.752 -0.010 -10.366 1.00 43.35 C ATOM 186 CE LYS A 12 -8.012 0.917 -9.189 1.00 1.21 C ATOM 187 NZ LYS A 12 -8.858 0.269 -8.149 1.00 22.40 N ATOM 0 H LYS A 12 -3.975 -1.704 -11.745 1.00 62.22 H new ATOM 0 HA LYS A 12 -6.373 -3.236 -12.510 1.00 45.25 H new ATOM 0 HB2 LYS A 12 -7.325 -2.476 -10.541 1.00 63.31 H new ATOM 0 HB3 LYS A 12 -5.641 -2.590 -10.068 1.00 63.31 H new ATOM 0 HG2 LYS A 12 -5.940 -0.478 -9.315 1.00 51.44 H new ATOM 0 HG3 LYS A 12 -5.698 -0.024 -10.990 1.00 51.44 H new ATOM 0 HD2 LYS A 12 -7.891 0.537 -11.299 1.00 43.35 H new ATOM 0 HD3 LYS A 12 -8.481 -0.821 -10.360 1.00 43.35 H new ATOM 0 HE2 LYS A 12 -7.062 1.219 -8.748 1.00 1.21 H new ATOM 0 HE3 LYS A 12 -8.502 1.824 -9.543 1.00 1.21 H new ATOM 0 HZ1 LYS A 12 -9.012 0.933 -7.364 1.00 22.40 H new ATOM 0 HZ2 LYS A 12 -9.774 0.003 -8.563 1.00 22.40 H new ATOM 0 HZ3 LYS A 12 -8.379 -0.583 -7.793 1.00 22.40 H new ATOM 201 N ASN A 13 -5.589 -0.468 -13.733 1.00 41.51 N ATOM 202 CA ASN A 13 -5.982 0.632 -14.607 1.00 11.02 C ATOM 203 C ASN A 13 -6.674 0.109 -15.862 1.00 30.21 C ATOM 204 O ASN A 13 -7.224 0.881 -16.649 1.00 23.22 O ATOM 205 CB ASN A 13 -4.759 1.465 -14.995 1.00 2.01 C ATOM 206 CG ASN A 13 -5.104 2.585 -15.957 1.00 43.05 C ATOM 207 OD1 ASN A 13 -5.501 3.674 -15.543 1.00 44.32 O ATOM 208 ND2 ASN A 13 -4.954 2.321 -17.250 1.00 44.12 N ATOM 0 H ASN A 13 -4.584 -0.641 -13.698 1.00 41.51 H new ATOM 0 HA ASN A 13 -6.685 1.263 -14.062 1.00 11.02 H new ATOM 0 HB2 ASN A 13 -4.310 1.887 -14.096 1.00 2.01 H new ATOM 0 HB3 ASN A 13 -4.011 0.816 -15.450 1.00 2.01 H new ATOM 0 HD21 ASN A 13 -5.171 3.035 -17.945 1.00 44.12 H new ATOM 0 HD22 ASN A 13 -4.622 1.404 -17.548 1.00 44.12 H new ATOM 215 N LEU A 14 -6.644 -1.207 -16.043 1.00 4.15 N ATOM 216 CA LEU A 14 -7.268 -1.835 -17.202 1.00 14.33 C ATOM 217 C LEU A 14 -8.789 -1.799 -17.087 1.00 1.02 C ATOM 218 O LEU A 14 -9.488 -1.485 -18.051 1.00 50.50 O ATOM 219 CB LEU A 14 -6.790 -3.281 -17.343 1.00 10.31 C ATOM 220 CG LEU A 14 -7.427 -4.091 -18.472 1.00 61.14 C ATOM 221 CD1 LEU A 14 -7.448 -3.285 -19.762 1.00 14.34 C ATOM 222 CD2 LEU A 14 -6.682 -5.402 -18.674 1.00 25.42 C ATOM 0 H LEU A 14 -6.194 -1.860 -15.401 1.00 4.15 H new ATOM 0 HA LEU A 14 -6.975 -1.274 -18.090 1.00 14.33 H new ATOM 0 HB2 LEU A 14 -5.710 -3.273 -17.493 1.00 10.31 H new ATOM 0 HB3 LEU A 14 -6.977 -3.798 -16.402 1.00 10.31 H new ATOM 0 HG LEU A 14 -8.456 -4.319 -18.193 1.00 61.14 H new ATOM 0 HD11 LEU A 14 -7.905 -3.878 -20.554 1.00 14.34 H new ATOM 0 HD12 LEU A 14 -8.026 -2.373 -19.612 1.00 14.34 H new ATOM 0 HD13 LEU A 14 -6.428 -3.025 -20.046 1.00 14.34 H new ATOM 0 HD21 LEU A 14 -7.149 -5.965 -19.482 1.00 25.42 H new ATOM 0 HD22 LEU A 14 -5.643 -5.194 -18.930 1.00 25.42 H new ATOM 0 HD23 LEU A 14 -6.719 -5.987 -17.755 1.00 25.42 H new ATOM 234 N LEU A 15 -9.295 -2.121 -15.902 1.00 11.05 N ATOM 235 CA LEU A 15 -10.734 -2.124 -15.659 1.00 44.40 C ATOM 236 C LEU A 15 -11.322 -0.731 -15.861 1.00 34.12 C ATOM 237 O LEU A 15 -12.329 -0.566 -16.550 1.00 72.34 O ATOM 238 CB LEU A 15 -11.031 -2.615 -14.241 1.00 43.12 C ATOM 239 CG LEU A 15 -12.471 -3.051 -13.970 1.00 61.31 C ATOM 240 CD1 LEU A 15 -12.887 -4.149 -14.937 1.00 51.11 C ATOM 241 CD2 LEU A 15 -12.624 -3.520 -12.530 1.00 52.05 C ATOM 0 H LEU A 15 -8.731 -2.383 -15.094 1.00 11.05 H new ATOM 0 HA LEU A 15 -11.198 -2.802 -16.376 1.00 44.40 H new ATOM 0 HB2 LEU A 15 -10.371 -3.455 -14.023 1.00 43.12 H new ATOM 0 HB3 LEU A 15 -10.776 -1.819 -13.541 1.00 43.12 H new ATOM 0 HG LEU A 15 -13.125 -2.193 -14.123 1.00 61.31 H new ATOM 0 HD11 LEU A 15 -13.915 -4.447 -14.729 1.00 51.11 H new ATOM 0 HD12 LEU A 15 -12.816 -3.779 -15.960 1.00 51.11 H new ATOM 0 HD13 LEU A 15 -12.229 -5.009 -14.816 1.00 51.11 H new ATOM 0 HD21 LEU A 15 -13.655 -3.827 -12.355 1.00 52.05 H new ATOM 0 HD22 LEU A 15 -11.959 -4.364 -12.350 1.00 52.05 H new ATOM 0 HD23 LEU A 15 -12.368 -2.705 -11.853 1.00 52.05 H new ATOM 253 N ILE A 16 -10.687 0.267 -15.257 1.00 11.42 N ATOM 254 CA ILE A 16 -11.146 1.646 -15.373 1.00 73.12 C ATOM 255 C ILE A 16 -10.949 2.173 -16.790 1.00 54.15 C ATOM 256 O ILE A 16 -11.573 3.156 -17.190 1.00 41.33 O ATOM 257 CB ILE A 16 -10.409 2.570 -14.387 1.00 3.24 C ATOM 258 CG1 ILE A 16 -8.902 2.535 -14.650 1.00 41.01 C ATOM 259 CG2 ILE A 16 -10.711 2.163 -12.952 1.00 63.22 C ATOM 260 CD1 ILE A 16 -8.442 3.557 -15.666 1.00 10.43 C ATOM 0 H ILE A 16 -9.853 0.147 -14.682 1.00 11.42 H new ATOM 0 HA ILE A 16 -12.209 1.646 -15.132 1.00 73.12 H new ATOM 0 HB ILE A 16 -10.761 3.591 -14.536 1.00 3.24 H new ATOM 0 HG12 ILE A 16 -8.374 2.704 -13.712 1.00 41.01 H new ATOM 0 HG13 ILE A 16 -8.625 1.540 -14.997 1.00 41.01 H new ATOM 0 HG21 ILE A 16 -10.183 2.826 -12.267 1.00 63.22 H new ATOM 0 HG22 ILE A 16 -11.784 2.235 -12.771 1.00 63.22 H new ATOM 0 HG23 ILE A 16 -10.384 1.136 -12.788 1.00 63.22 H new ATOM 0 HD11 ILE A 16 -7.364 3.475 -15.802 1.00 10.43 H new ATOM 0 HD12 ILE A 16 -8.943 3.376 -16.617 1.00 10.43 H new ATOM 0 HD13 ILE A 16 -8.688 4.558 -15.312 1.00 10.43 H new ATOM 272 N SER A 17 -10.079 1.511 -17.547 1.00 13.34 N ATOM 273 CA SER A 17 -9.798 1.914 -18.920 1.00 14.24 C ATOM 274 C SER A 17 -10.776 1.257 -19.889 1.00 65.44 C ATOM 275 O SER A 17 -11.189 1.862 -20.877 1.00 54.01 O ATOM 276 CB SER A 17 -8.362 1.547 -19.298 1.00 32.14 C ATOM 277 OG SER A 17 -7.462 2.586 -18.953 1.00 15.10 O ATOM 0 H SER A 17 -9.557 0.693 -17.232 1.00 13.34 H new ATOM 0 HA SER A 17 -9.918 2.995 -18.988 1.00 14.24 H new ATOM 0 HB2 SER A 17 -8.073 0.627 -18.790 1.00 32.14 H new ATOM 0 HB3 SER A 17 -8.303 1.351 -20.369 1.00 32.14 H new ATOM 0 HG SER A 17 -6.582 2.400 -19.343 1.00 15.10 H new ATOM 283 N GLY A 18 -11.140 0.011 -19.599 1.00 52.30 N ATOM 284 CA GLY A 18 -12.065 -0.709 -20.454 1.00 34.21 C ATOM 285 C GLY A 18 -13.506 -0.556 -20.008 1.00 51.22 C ATOM 286 O GLY A 18 -14.424 -1.039 -20.672 1.00 71.12 O ATOM 0 H GLY A 18 -10.811 -0.512 -18.788 1.00 52.30 H new ATOM 0 HA2 GLY A 18 -11.965 -0.348 -21.478 1.00 34.21 H new ATOM 0 HA3 GLY A 18 -11.800 -1.766 -20.461 1.00 34.21 H new ATOM 290 N LEU A 19 -13.706 0.117 -18.880 1.00 72.04 N ATOM 291 CA LEU A 19 -15.046 0.332 -18.345 1.00 72.40 C ATOM 292 C LEU A 19 -15.705 1.544 -18.996 1.00 22.24 C ATOM 293 O LEU A 19 -16.588 1.405 -19.842 1.00 61.32 O ATOM 294 CB LEU A 19 -14.986 0.522 -16.828 1.00 53.14 C ATOM 295 CG LEU A 19 -16.302 0.900 -16.147 1.00 1.20 C ATOM 296 CD1 LEU A 19 -16.651 -0.108 -15.063 1.00 62.24 C ATOM 297 CD2 LEU A 19 -16.217 2.304 -15.565 1.00 22.53 C ATOM 0 H LEU A 19 -12.958 0.523 -18.318 1.00 72.04 H new ATOM 0 HA LEU A 19 -15.647 -0.549 -18.571 1.00 72.40 H new ATOM 0 HB2 LEU A 19 -14.621 -0.402 -16.380 1.00 53.14 H new ATOM 0 HB3 LEU A 19 -14.250 1.296 -16.607 1.00 53.14 H new ATOM 0 HG LEU A 19 -17.094 0.886 -16.896 1.00 1.20 H new ATOM 0 HD11 LEU A 19 -17.590 0.177 -14.590 1.00 62.24 H new ATOM 0 HD12 LEU A 19 -16.754 -1.098 -15.507 1.00 62.24 H new ATOM 0 HD13 LEU A 19 -15.859 -0.127 -14.315 1.00 62.24 H new ATOM 0 HD21 LEU A 19 -17.162 2.556 -15.084 1.00 22.53 H new ATOM 0 HD22 LEU A 19 -15.414 2.345 -14.830 1.00 22.53 H new ATOM 0 HD23 LEU A 19 -16.014 3.017 -16.364 1.00 22.53 H new ATOM 309 N LYS A 20 -15.268 2.733 -18.596 1.00 50.43 N ATOM 310 CA LYS A 20 -15.812 3.971 -19.142 1.00 43.31 C ATOM 311 C LYS A 20 -15.548 4.067 -20.641 1.00 71.14 C ATOM 312 O LYS A 20 -16.330 4.660 -21.382 1.00 54.44 O ATOM 313 CB LYS A 20 -15.201 5.179 -18.428 1.00 43.21 C ATOM 314 CG LYS A 20 -15.544 6.508 -19.079 1.00 11.13 C ATOM 315 CD LYS A 20 -14.330 7.132 -19.747 1.00 14.12 C ATOM 316 CE LYS A 20 -14.703 7.814 -21.054 1.00 61.14 C ATOM 317 NZ LYS A 20 -13.723 7.515 -22.135 1.00 24.13 N ATOM 0 H LYS A 20 -14.539 2.866 -17.896 1.00 50.43 H new ATOM 0 HA LYS A 20 -16.890 3.967 -18.980 1.00 43.31 H new ATOM 0 HB2 LYS A 20 -15.545 5.191 -17.394 1.00 43.21 H new ATOM 0 HB3 LYS A 20 -14.117 5.065 -18.402 1.00 43.21 H new ATOM 0 HG2 LYS A 20 -16.331 6.360 -19.818 1.00 11.13 H new ATOM 0 HG3 LYS A 20 -15.938 7.192 -18.327 1.00 11.13 H new ATOM 0 HD2 LYS A 20 -13.876 7.858 -19.073 1.00 14.12 H new ATOM 0 HD3 LYS A 20 -13.582 6.362 -19.937 1.00 14.12 H new ATOM 0 HE2 LYS A 20 -15.696 7.488 -21.363 1.00 61.14 H new ATOM 0 HE3 LYS A 20 -14.755 8.892 -20.899 1.00 61.14 H new ATOM 0 HZ1 LYS A 20 -14.012 7.998 -23.009 1.00 24.13 H new ATOM 0 HZ2 LYS A 20 -12.780 7.849 -21.851 1.00 24.13 H new ATOM 0 HZ3 LYS A 20 -13.691 6.489 -22.301 1.00 24.13 H new ATOM 331 N GLY A 21 -14.441 3.477 -21.082 1.00 61.21 N ATOM 332 CA GLY A 21 -14.095 3.506 -22.491 1.00 53.22 C ATOM 333 C GLY A 21 -14.625 2.302 -23.243 1.00 74.34 C ATOM 334 O GLY A 21 -14.645 2.289 -24.474 1.00 41.41 O ATOM 0 H GLY A 21 -13.778 2.979 -20.488 1.00 61.21 H new ATOM 0 HA2 GLY A 21 -14.493 4.416 -22.941 1.00 53.22 H new ATOM 0 HA3 GLY A 21 -13.011 3.547 -22.595 1.00 53.22 H new TER 338 GLY A 21