USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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= -1.53! C(o=-1.5!,f=-2.7!) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 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+ 173:sc= 0 (180deg=-0.0849) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 2.528 1.628 -0.723 1.00 23.01 N ATOM 9 CA ILE A 2 2.904 3.003 -1.029 1.00 21.31 C ATOM 10 C ILE A 2 3.663 3.084 -2.349 1.00 51.31 C ATOM 11 O ILE A 2 3.115 3.506 -3.368 1.00 34.43 O ATOM 12 CB ILE A 2 3.773 3.611 0.088 1.00 31.30 C ATOM 13 CG1 ILE A 2 4.612 2.523 0.761 1.00 62.53 C ATOM 14 CG2 ILE A 2 2.899 4.322 1.111 1.00 63.42 C ATOM 15 CD1 ILE A 2 6.050 2.928 0.997 1.00 1.35 C ATOM 0 HA ILE A 2 1.978 3.573 -1.109 1.00 21.31 H new ATOM 0 HB ILE A 2 4.449 4.342 -0.355 1.00 31.30 H new ATOM 0 HG12 ILE A 2 4.155 2.262 1.716 1.00 62.53 H new ATOM 0 HG13 ILE A 2 4.593 1.626 0.142 1.00 62.53 H new ATOM 0 HG21 ILE A 2 3.527 4.746 1.894 1.00 63.42 H new ATOM 0 HG22 ILE A 2 2.341 5.120 0.621 1.00 63.42 H new ATOM 0 HG23 ILE A 2 2.202 3.610 1.552 1.00 63.42 H new ATOM 0 HD11 ILE A 2 6.585 2.108 1.477 1.00 1.35 H new ATOM 0 HD12 ILE A 2 6.524 3.161 0.043 1.00 1.35 H new ATOM 0 HD13 ILE A 2 6.079 3.807 1.641 1.00 1.35 H new ATOM 27 N PHE A 3 4.928 2.677 -2.325 1.00 34.35 N ATOM 28 CA PHE A 3 5.763 2.703 -3.520 1.00 35.42 C ATOM 29 C PHE A 3 5.163 1.833 -4.621 1.00 21.31 C ATOM 30 O PHE A 3 5.547 1.935 -5.786 1.00 25.22 O ATOM 31 CB PHE A 3 7.178 2.224 -3.190 1.00 33.24 C ATOM 32 CG PHE A 3 8.042 3.287 -2.575 1.00 43.33 C ATOM 33 CD1 PHE A 3 8.176 4.526 -3.182 1.00 22.22 C ATOM 34 CD2 PHE A 3 8.722 3.048 -1.392 1.00 13.34 C ATOM 35 CE1 PHE A 3 8.971 5.507 -2.619 1.00 72.11 C ATOM 36 CE2 PHE A 3 9.517 4.026 -0.824 1.00 22.50 C ATOM 37 CZ PHE A 3 9.643 5.256 -1.439 1.00 71.10 C ATOM 0 H PHE A 3 5.397 2.325 -1.491 1.00 34.35 H new ATOM 0 HA PHE A 3 5.810 3.731 -3.878 1.00 35.42 H new ATOM 0 HB2 PHE A 3 7.116 1.377 -2.507 1.00 33.24 H new ATOM 0 HB3 PHE A 3 7.653 1.864 -4.102 1.00 33.24 H new ATOM 0 HD1 PHE A 3 7.653 4.727 -4.105 1.00 22.22 H new ATOM 0 HD2 PHE A 3 8.630 2.087 -0.908 1.00 13.34 H new ATOM 0 HE1 PHE A 3 9.066 6.469 -3.101 1.00 72.11 H new ATOM 0 HE2 PHE A 3 10.039 3.828 0.100 1.00 22.50 H new ATOM 0 HZ PHE A 3 10.266 6.020 -0.998 1.00 71.10 H new ATOM 47 N SER A 4 4.219 0.977 -4.243 1.00 24.54 N ATOM 48 CA SER A 4 3.569 0.085 -5.196 1.00 42.10 C ATOM 49 C SER A 4 2.282 0.706 -5.730 1.00 43.42 C ATOM 50 O SER A 4 1.572 0.100 -6.532 1.00 33.52 O ATOM 51 CB SER A 4 3.264 -1.263 -4.540 1.00 2.11 C ATOM 52 OG SER A 4 4.421 -1.804 -3.925 1.00 74.34 O ATOM 0 H SER A 4 3.887 0.882 -3.283 1.00 24.54 H new ATOM 0 HA SER A 4 4.251 -0.072 -6.032 1.00 42.10 H new ATOM 0 HB2 SER A 4 2.477 -1.139 -3.796 1.00 2.11 H new ATOM 0 HB3 SER A 4 2.888 -1.959 -5.290 1.00 2.11 H new ATOM 0 HG SER A 4 4.200 -2.664 -3.512 1.00 74.34 H new ATOM 58 N LYS A 5 1.988 1.921 -5.280 1.00 0.32 N ATOM 59 CA LYS A 5 0.788 2.628 -5.711 1.00 50.05 C ATOM 60 C LYS A 5 0.634 2.563 -7.228 1.00 31.14 C ATOM 61 O LYS A 5 -0.447 2.268 -7.740 1.00 43.00 O ATOM 62 CB LYS A 5 0.839 4.088 -5.256 1.00 3.13 C ATOM 63 CG LYS A 5 2.113 4.808 -5.663 1.00 24.23 C ATOM 64 CD LYS A 5 1.940 5.547 -6.979 1.00 2.12 C ATOM 65 CE LYS A 5 2.335 7.010 -6.852 1.00 44.44 C ATOM 66 NZ LYS A 5 1.824 7.823 -7.990 1.00 52.43 N ATOM 0 H LYS A 5 2.565 2.437 -4.616 1.00 0.32 H new ATOM 0 HA LYS A 5 -0.074 2.141 -5.254 1.00 50.05 H new ATOM 0 HB2 LYS A 5 -0.017 4.619 -5.672 1.00 3.13 H new ATOM 0 HB3 LYS A 5 0.741 4.125 -4.171 1.00 3.13 H new ATOM 0 HG2 LYS A 5 2.398 5.514 -4.883 1.00 24.23 H new ATOM 0 HG3 LYS A 5 2.926 4.088 -5.753 1.00 24.23 H new ATOM 0 HD2 LYS A 5 2.548 5.070 -7.748 1.00 2.12 H new ATOM 0 HD3 LYS A 5 0.902 5.476 -7.304 1.00 2.12 H new ATOM 0 HE2 LYS A 5 1.947 7.411 -5.916 1.00 44.44 H new ATOM 0 HE3 LYS A 5 3.421 7.090 -6.807 1.00 44.44 H new ATOM 0 HZ1 LYS A 5 2.114 8.814 -7.867 1.00 52.43 H new ATOM 0 HZ2 LYS A 5 2.214 7.456 -8.881 1.00 52.43 H new ATOM 0 HZ3 LYS A 5 0.786 7.767 -8.018 1.00 52.43 H new ATOM 80 N LEU A 6 1.721 2.838 -7.940 1.00 54.14 N ATOM 81 CA LEU A 6 1.707 2.809 -9.399 1.00 13.12 C ATOM 82 C LEU A 6 1.635 1.375 -9.914 1.00 55.33 C ATOM 83 O LEU A 6 1.103 1.120 -10.994 1.00 62.44 O ATOM 84 CB LEU A 6 2.953 3.501 -9.954 1.00 71.23 C ATOM 85 CG LEU A 6 3.326 3.154 -11.396 1.00 5.30 C ATOM 86 CD1 LEU A 6 2.170 3.459 -12.335 1.00 52.21 C ATOM 87 CD2 LEU A 6 4.575 3.914 -11.821 1.00 30.44 C ATOM 0 H LEU A 6 2.623 3.083 -7.532 1.00 54.14 H new ATOM 0 HA LEU A 6 0.820 3.343 -9.741 1.00 13.12 H new ATOM 0 HB2 LEU A 6 2.806 4.579 -9.887 1.00 71.23 H new ATOM 0 HB3 LEU A 6 3.798 3.254 -9.312 1.00 71.23 H new ATOM 0 HG LEU A 6 3.538 2.086 -11.449 1.00 5.30 H new ATOM 0 HD11 LEU A 6 2.454 3.206 -13.356 1.00 52.21 H new ATOM 0 HD12 LEU A 6 1.300 2.871 -12.044 1.00 52.21 H new ATOM 0 HD13 LEU A 6 1.926 4.520 -12.279 1.00 52.21 H new ATOM 0 HD21 LEU A 6 4.826 3.655 -12.850 1.00 30.44 H new ATOM 0 HD22 LEU A 6 4.390 4.986 -11.751 1.00 30.44 H new ATOM 0 HD23 LEU A 6 5.404 3.646 -11.167 1.00 30.44 H new ATOM 99 N ALA A 7 2.171 0.443 -9.133 1.00 51.51 N ATOM 100 CA ALA A 7 2.163 -0.965 -9.509 1.00 5.15 C ATOM 101 C ALA A 7 0.758 -1.549 -9.420 1.00 73.23 C ATOM 102 O ALA A 7 0.337 -2.313 -10.288 1.00 54.42 O ATOM 103 CB ALA A 7 3.121 -1.752 -8.625 1.00 55.42 C ATOM 0 H ALA A 7 2.616 0.638 -8.236 1.00 51.51 H new ATOM 0 HA ALA A 7 2.495 -1.041 -10.545 1.00 5.15 H new ATOM 0 HB1 ALA A 7 3.105 -2.802 -8.916 1.00 55.42 H new ATOM 0 HB2 ALA A 7 4.131 -1.358 -8.742 1.00 55.42 H new ATOM 0 HB3 ALA A 7 2.814 -1.660 -7.583 1.00 55.42 H new ATOM 109 N GLY A 8 0.036 -1.186 -8.365 1.00 14.44 N ATOM 110 CA GLY A 8 -1.315 -1.684 -8.182 1.00 70.23 C ATOM 111 C GLY A 8 -2.334 -0.907 -8.992 1.00 11.13 C ATOM 112 O GLY A 8 -3.431 -1.397 -9.259 1.00 33.44 O ATOM 0 H GLY A 8 0.363 -0.555 -7.633 1.00 14.44 H new ATOM 0 HA2 GLY A 8 -1.353 -2.735 -8.468 1.00 70.23 H new ATOM 0 HA3 GLY A 8 -1.578 -1.631 -7.126 1.00 70.23 H new ATOM 116 N LYS A 9 -1.973 0.310 -9.383 1.00 3.43 N ATOM 117 CA LYS A 9 -2.863 1.159 -10.166 1.00 61.32 C ATOM 118 C LYS A 9 -2.831 0.766 -11.640 1.00 0.41 C ATOM 119 O LYS A 9 -3.869 0.707 -12.300 1.00 64.00 O ATOM 120 CB LYS A 9 -2.468 2.629 -10.010 1.00 71.02 C ATOM 121 CG LYS A 9 -3.113 3.544 -11.037 1.00 4.10 C ATOM 122 CD LYS A 9 -4.595 3.248 -11.195 1.00 44.14 C ATOM 123 CE LYS A 9 -5.422 4.524 -11.182 1.00 13.11 C ATOM 124 NZ LYS A 9 -5.519 5.109 -9.816 1.00 25.54 N ATOM 0 H LYS A 9 -1.069 0.731 -9.170 1.00 3.43 H new ATOM 0 HA LYS A 9 -3.878 1.021 -9.793 1.00 61.32 H new ATOM 0 HB2 LYS A 9 -2.744 2.967 -9.011 1.00 71.02 H new ATOM 0 HB3 LYS A 9 -1.384 2.716 -10.088 1.00 71.02 H new ATOM 0 HG2 LYS A 9 -2.979 4.583 -10.735 1.00 4.10 H new ATOM 0 HG3 LYS A 9 -2.613 3.424 -11.998 1.00 4.10 H new ATOM 0 HD2 LYS A 9 -4.763 2.714 -12.130 1.00 44.14 H new ATOM 0 HD3 LYS A 9 -4.924 2.592 -10.389 1.00 44.14 H new ATOM 0 HE2 LYS A 9 -4.975 5.253 -11.858 1.00 13.11 H new ATOM 0 HE3 LYS A 9 -6.423 4.312 -11.558 1.00 13.11 H new ATOM 0 HZ1 LYS A 9 -6.091 5.977 -9.850 1.00 25.54 H new ATOM 0 HZ2 LYS A 9 -5.968 4.423 -9.176 1.00 25.54 H new ATOM 0 HZ3 LYS A 9 -4.566 5.335 -9.467 1.00 25.54 H new ATOM 138 N LYS A 10 -1.634 0.498 -12.150 1.00 61.11 N ATOM 139 CA LYS A 10 -1.466 0.108 -13.545 1.00 51.11 C ATOM 140 C LYS A 10 -2.214 -1.188 -13.842 1.00 2.14 C ATOM 141 O LYS A 10 -2.988 -1.264 -14.796 1.00 12.01 O ATOM 142 CB LYS A 10 0.019 -0.061 -13.874 1.00 10.32 C ATOM 143 CG LYS A 10 0.275 -0.877 -15.129 1.00 22.23 C ATOM 144 CD LYS A 10 -0.484 -0.320 -16.321 1.00 74.20 C ATOM 145 CE LYS A 10 0.437 -0.085 -17.508 1.00 73.13 C ATOM 146 NZ LYS A 10 1.203 1.184 -17.373 1.00 2.42 N ATOM 0 H LYS A 10 -0.765 0.544 -11.618 1.00 61.11 H new ATOM 0 HA LYS A 10 -1.882 0.898 -14.169 1.00 51.11 H new ATOM 0 HB2 LYS A 10 0.471 0.924 -13.993 1.00 10.32 H new ATOM 0 HB3 LYS A 10 0.517 -0.540 -13.031 1.00 10.32 H new ATOM 0 HG2 LYS A 10 1.343 -0.884 -15.348 1.00 22.23 H new ATOM 0 HG3 LYS A 10 -0.023 -1.912 -14.958 1.00 22.23 H new ATOM 0 HD2 LYS A 10 -1.276 -1.013 -16.605 1.00 74.20 H new ATOM 0 HD3 LYS A 10 -0.965 0.617 -16.042 1.00 74.20 H new ATOM 0 HE2 LYS A 10 1.131 -0.920 -17.600 1.00 73.13 H new ATOM 0 HE3 LYS A 10 -0.152 -0.058 -18.425 1.00 73.13 H new ATOM 0 HZ1 LYS A 10 1.819 1.308 -18.202 1.00 2.42 H new ATOM 0 HZ2 LYS A 10 0.541 1.984 -17.311 1.00 2.42 H new ATOM 0 HZ3 LYS A 10 1.785 1.148 -16.512 1.00 2.42 H new ATOM 160 N ILE A 11 -1.978 -2.203 -13.018 1.00 20.42 N ATOM 161 CA ILE A 11 -2.632 -3.495 -13.191 1.00 45.32 C ATOM 162 C ILE A 11 -4.149 -3.343 -13.221 1.00 24.45 C ATOM 163 O ILE A 11 -4.848 -4.110 -13.883 1.00 23.50 O ATOM 164 CB ILE A 11 -2.246 -4.476 -12.068 1.00 53.13 C ATOM 165 CG1 ILE A 11 -2.777 -3.979 -10.722 1.00 55.33 C ATOM 166 CG2 ILE A 11 -0.736 -4.653 -12.015 1.00 73.51 C ATOM 167 CD1 ILE A 11 -4.025 -4.700 -10.261 1.00 44.02 C ATOM 0 H ILE A 11 -1.339 -2.156 -12.224 1.00 20.42 H new ATOM 0 HA ILE A 11 -2.291 -3.897 -14.145 1.00 45.32 H new ATOM 0 HB ILE A 11 -2.698 -5.445 -12.281 1.00 53.13 H new ATOM 0 HG12 ILE A 11 -1.999 -4.097 -9.968 1.00 55.33 H new ATOM 0 HG13 ILE A 11 -2.990 -2.913 -10.796 1.00 55.33 H new ATOM 0 HG21 ILE A 11 -0.479 -5.349 -11.216 1.00 73.51 H new ATOM 0 HG22 ILE A 11 -0.382 -5.047 -12.968 1.00 73.51 H new ATOM 0 HG23 ILE A 11 -0.263 -3.690 -11.823 1.00 73.51 H new ATOM 0 HD11 ILE A 11 -4.345 -4.296 -9.300 1.00 44.02 H new ATOM 0 HD12 ILE A 11 -4.818 -4.560 -10.996 1.00 44.02 H new ATOM 0 HD13 ILE A 11 -3.812 -5.764 -10.154 1.00 44.02 H new ATOM 179 N LYS A 12 -4.652 -2.348 -12.499 1.00 54.23 N ATOM 180 CA LYS A 12 -6.087 -2.092 -12.444 1.00 2.01 C ATOM 181 C LYS A 12 -6.502 -1.088 -13.514 1.00 51.32 C ATOM 182 O LYS A 12 -7.688 -0.925 -13.799 1.00 43.10 O ATOM 183 CB LYS A 12 -6.480 -1.570 -11.060 1.00 24.21 C ATOM 184 CG LYS A 12 -7.966 -1.679 -10.768 1.00 53.13 C ATOM 185 CD LYS A 12 -8.702 -0.403 -11.140 1.00 53.43 C ATOM 186 CE LYS A 12 -9.182 0.344 -9.905 1.00 41.42 C ATOM 187 NZ LYS A 12 -10.461 -0.211 -9.383 1.00 22.43 N ATOM 0 H LYS A 12 -4.087 -1.705 -11.944 1.00 54.23 H new ATOM 0 HA LYS A 12 -6.606 -3.032 -12.632 1.00 2.01 H new ATOM 0 HB2 LYS A 12 -5.928 -2.125 -10.302 1.00 24.21 H new ATOM 0 HB3 LYS A 12 -6.177 -0.526 -10.975 1.00 24.21 H new ATOM 0 HG2 LYS A 12 -8.386 -2.518 -11.323 1.00 53.13 H new ATOM 0 HG3 LYS A 12 -8.115 -1.891 -9.709 1.00 53.13 H new ATOM 0 HD2 LYS A 12 -8.044 0.241 -11.723 1.00 53.43 H new ATOM 0 HD3 LYS A 12 -9.555 -0.645 -11.774 1.00 53.43 H new ATOM 0 HE2 LYS A 12 -8.419 0.290 -9.129 1.00 41.42 H new ATOM 0 HE3 LYS A 12 -9.316 1.398 -10.147 1.00 41.42 H new ATOM 0 HZ1 LYS A 12 -10.693 0.245 -8.477 1.00 22.43 H new ATOM 0 HZ2 LYS A 12 -11.223 -0.030 -10.067 1.00 22.43 H new ATOM 0 HZ3 LYS A 12 -10.362 -1.236 -9.239 1.00 22.43 H new ATOM 201 N ASN A 13 -5.518 -0.418 -14.104 1.00 44.35 N ATOM 202 CA ASN A 13 -5.782 0.570 -15.144 1.00 45.14 C ATOM 203 C ASN A 13 -6.657 -0.020 -16.246 1.00 22.11 C ATOM 204 O ASN A 13 -7.355 0.706 -16.955 1.00 62.44 O ATOM 205 CB ASN A 13 -4.467 1.078 -15.740 1.00 2.44 C ATOM 206 CG ASN A 13 -4.675 2.237 -16.695 1.00 43.42 C ATOM 207 OD1 ASN A 13 -4.723 3.396 -16.282 1.00 42.10 O ATOM 208 ND2 ASN A 13 -4.799 1.929 -17.981 1.00 13.02 N ATOM 0 H ASN A 13 -4.531 -0.541 -13.880 1.00 44.35 H new ATOM 0 HA ASN A 13 -6.314 1.405 -14.689 1.00 45.14 H new ATOM 0 HB2 ASN A 13 -3.802 1.390 -14.934 1.00 2.44 H new ATOM 0 HB3 ASN A 13 -3.970 0.262 -16.265 1.00 2.44 H new ATOM 0 HD21 ASN A 13 -4.940 2.667 -18.671 1.00 13.02 H new ATOM 0 HD22 ASN A 13 -4.753 0.955 -18.279 1.00 13.02 H new ATOM 215 N LEU A 14 -6.615 -1.341 -16.383 1.00 40.20 N ATOM 216 CA LEU A 14 -7.405 -2.030 -17.398 1.00 23.03 C ATOM 217 C LEU A 14 -8.897 -1.860 -17.134 1.00 74.40 C ATOM 218 O LEU A 14 -9.689 -1.704 -18.064 1.00 74.55 O ATOM 219 CB LEU A 14 -7.046 -3.517 -17.428 1.00 53.22 C ATOM 220 CG LEU A 14 -7.775 -4.361 -18.474 1.00 64.52 C ATOM 221 CD1 LEU A 14 -7.790 -3.650 -19.818 1.00 61.23 C ATOM 222 CD2 LEU A 14 -7.124 -5.731 -18.601 1.00 21.22 C ATOM 0 H LEU A 14 -6.043 -1.956 -15.804 1.00 40.20 H new ATOM 0 HA LEU A 14 -7.174 -1.587 -18.367 1.00 23.03 H new ATOM 0 HB2 LEU A 14 -5.973 -3.608 -17.600 1.00 53.22 H new ATOM 0 HB3 LEU A 14 -7.248 -3.939 -16.444 1.00 53.22 H new ATOM 0 HG LEU A 14 -8.806 -4.499 -18.148 1.00 64.52 H new ATOM 0 HD11 LEU A 14 -8.313 -4.266 -20.550 1.00 61.23 H new ATOM 0 HD12 LEU A 14 -8.302 -2.693 -19.718 1.00 61.23 H new ATOM 0 HD13 LEU A 14 -6.766 -3.481 -20.152 1.00 61.23 H new ATOM 0 HD21 LEU A 14 -7.656 -6.318 -19.350 1.00 21.22 H new ATOM 0 HD22 LEU A 14 -6.084 -5.613 -18.904 1.00 21.22 H new ATOM 0 HD23 LEU A 14 -7.166 -6.244 -17.640 1.00 21.22 H new ATOM 234 N LEU A 15 -9.275 -1.890 -15.861 1.00 0.33 N ATOM 235 CA LEU A 15 -10.673 -1.737 -15.474 1.00 12.24 C ATOM 236 C LEU A 15 -11.201 -0.361 -15.870 1.00 24.44 C ATOM 237 O LEU A 15 -12.253 -0.247 -16.499 1.00 65.15 O ATOM 238 CB LEU A 15 -10.831 -1.941 -13.966 1.00 24.12 C ATOM 239 CG LEU A 15 -12.245 -2.252 -13.475 1.00 1.24 C ATOM 240 CD1 LEU A 15 -12.786 -3.498 -14.158 1.00 25.20 C ATOM 241 CD2 LEU A 15 -12.259 -2.422 -11.962 1.00 50.25 C ATOM 0 H LEU A 15 -8.633 -2.019 -15.079 1.00 0.33 H new ATOM 0 HA LEU A 15 -11.254 -2.494 -16.000 1.00 12.24 H new ATOM 0 HB2 LEU A 15 -10.174 -2.755 -13.659 1.00 24.12 H new ATOM 0 HB3 LEU A 15 -10.482 -1.041 -13.459 1.00 24.12 H new ATOM 0 HG LEU A 15 -12.891 -1.413 -13.733 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -13.793 -3.703 -13.796 1.00 25.20 H new ATOM 0 HD12 LEU A 15 -12.814 -3.339 -15.236 1.00 25.20 H new ATOM 0 HD13 LEU A 15 -12.140 -4.346 -13.933 1.00 25.20 H new ATOM 0 HD21 LEU A 15 -13.273 -2.643 -11.630 1.00 50.25 H new ATOM 0 HD22 LEU A 15 -11.599 -3.243 -11.682 1.00 50.25 H new ATOM 0 HD23 LEU A 15 -11.915 -1.502 -11.489 1.00 50.25 H new ATOM 253 N ILE A 16 -10.462 0.679 -15.498 1.00 53.03 N ATOM 254 CA ILE A 16 -10.854 2.046 -15.818 1.00 13.11 C ATOM 255 C ILE A 16 -10.772 2.305 -17.318 1.00 75.15 C ATOM 256 O ILE A 16 -11.401 3.229 -17.835 1.00 3.15 O ATOM 257 CB ILE A 16 -9.971 3.071 -15.083 1.00 11.44 C ATOM 258 CG1 ILE A 16 -8.517 2.947 -15.542 1.00 51.44 C ATOM 259 CG2 ILE A 16 -10.075 2.877 -13.577 1.00 61.23 C ATOM 260 CD1 ILE A 16 -7.615 4.030 -14.992 1.00 21.40 C ATOM 0 H ILE A 16 -9.590 0.601 -14.975 1.00 53.03 H new ATOM 0 HA ILE A 16 -11.886 2.164 -15.487 1.00 13.11 H new ATOM 0 HB ILE A 16 -10.325 4.073 -15.326 1.00 11.44 H new ATOM 0 HG12 ILE A 16 -8.130 1.974 -15.238 1.00 51.44 H new ATOM 0 HG13 ILE A 16 -8.485 2.977 -16.631 1.00 51.44 H new ATOM 0 HG21 ILE A 16 -9.445 3.609 -13.071 1.00 61.23 H new ATOM 0 HG22 ILE A 16 -11.110 3.011 -13.264 1.00 61.23 H new ATOM 0 HG23 ILE A 16 -9.744 1.872 -13.316 1.00 61.23 H new ATOM 0 HD11 ILE A 16 -6.600 3.879 -15.359 1.00 21.40 H new ATOM 0 HD12 ILE A 16 -7.977 5.005 -15.317 1.00 21.40 H new ATOM 0 HD13 ILE A 16 -7.617 3.987 -13.903 1.00 21.40 H new ATOM 272 N SER A 17 -9.995 1.481 -18.014 1.00 11.00 N ATOM 273 CA SER A 17 -9.829 1.622 -19.456 1.00 32.41 C ATOM 274 C SER A 17 -10.935 0.883 -20.204 1.00 64.04 C ATOM 275 O SER A 17 -11.412 1.342 -21.241 1.00 44.13 O ATOM 276 CB SER A 17 -8.462 1.089 -19.888 1.00 24.04 C ATOM 277 OG SER A 17 -7.472 2.100 -19.808 1.00 11.24 O ATOM 0 H SER A 17 -9.471 0.709 -17.603 1.00 11.00 H new ATOM 0 HA SER A 17 -9.892 2.682 -19.703 1.00 32.41 H new ATOM 0 HB2 SER A 17 -8.179 0.248 -19.255 1.00 24.04 H new ATOM 0 HB3 SER A 17 -8.521 0.713 -20.909 1.00 24.04 H new ATOM 0 HG SER A 17 -6.607 1.734 -20.088 1.00 11.24 H new ATOM 283 N GLY A 18 -11.337 -0.266 -19.670 1.00 14.13 N ATOM 284 CA GLY A 18 -12.383 -1.051 -20.299 1.00 52.23 C ATOM 285 C GLY A 18 -13.758 -0.738 -19.742 1.00 23.40 C ATOM 286 O GLY A 18 -14.763 -1.273 -20.212 1.00 41.13 O ATOM 0 H GLY A 18 -10.957 -0.667 -18.813 1.00 14.13 H new ATOM 0 HA2 GLY A 18 -12.378 -0.863 -21.373 1.00 52.23 H new ATOM 0 HA3 GLY A 18 -12.171 -2.111 -20.160 1.00 52.23 H new ATOM 290 N LEU A 19 -13.803 0.128 -18.736 1.00 54.10 N ATOM 291 CA LEU A 19 -15.066 0.510 -18.112 1.00 45.11 C ATOM 292 C LEU A 19 -15.803 1.541 -18.961 1.00 63.21 C ATOM 293 O LEU A 19 -16.785 1.221 -19.631 1.00 13.52 O ATOM 294 CB LEU A 19 -14.815 1.071 -16.711 1.00 53.53 C ATOM 295 CG LEU A 19 -16.018 1.719 -16.023 1.00 25.42 C ATOM 296 CD1 LEU A 19 -17.089 0.679 -15.732 1.00 53.53 C ATOM 297 CD2 LEU A 19 -15.586 2.416 -14.741 1.00 34.33 C ATOM 0 H LEU A 19 -12.981 0.579 -18.335 1.00 54.10 H new ATOM 0 HA LEU A 19 -15.689 -0.381 -18.034 1.00 45.11 H new ATOM 0 HB2 LEU A 19 -14.451 0.262 -16.077 1.00 53.53 H new ATOM 0 HB3 LEU A 19 -14.016 1.810 -16.775 1.00 53.53 H new ATOM 0 HG LEU A 19 -16.439 2.466 -16.695 1.00 25.42 H new ATOM 0 HD11 LEU A 19 -17.937 1.157 -15.243 1.00 53.53 H new ATOM 0 HD12 LEU A 19 -17.418 0.224 -16.666 1.00 53.53 H new ATOM 0 HD13 LEU A 19 -16.680 -0.091 -15.078 1.00 53.53 H new ATOM 0 HD21 LEU A 19 -16.454 2.872 -14.264 1.00 34.33 H new ATOM 0 HD22 LEU A 19 -15.140 1.688 -14.063 1.00 34.33 H new ATOM 0 HD23 LEU A 19 -14.854 3.189 -14.976 1.00 34.33 H new ATOM 309 N LYS A 20 -15.321 2.779 -18.930 1.00 62.45 N ATOM 310 CA LYS A 20 -15.931 3.857 -19.699 1.00 63.14 C ATOM 311 C LYS A 20 -15.577 3.738 -21.178 1.00 74.35 C ATOM 312 O LYS A 20 -16.281 4.264 -22.039 1.00 75.02 O ATOM 313 CB LYS A 20 -15.474 5.215 -19.163 1.00 2.31 C ATOM 314 CG LYS A 20 -13.964 5.360 -19.081 1.00 11.30 C ATOM 315 CD LYS A 20 -13.491 5.459 -17.640 1.00 43.35 C ATOM 316 CE LYS A 20 -12.177 6.219 -17.536 1.00 53.33 C ATOM 317 NZ LYS A 20 -12.239 7.296 -16.509 1.00 73.40 N ATOM 0 H LYS A 20 -14.509 3.061 -18.380 1.00 62.45 H new ATOM 0 HA LYS A 20 -17.013 3.777 -19.594 1.00 63.14 H new ATOM 0 HB2 LYS A 20 -15.872 6.002 -19.804 1.00 2.31 H new ATOM 0 HB3 LYS A 20 -15.900 5.367 -18.171 1.00 2.31 H new ATOM 0 HG2 LYS A 20 -13.489 4.506 -19.563 1.00 11.30 H new ATOM 0 HG3 LYS A 20 -13.653 6.249 -19.629 1.00 11.30 H new ATOM 0 HD2 LYS A 20 -14.251 5.960 -17.040 1.00 43.35 H new ATOM 0 HD3 LYS A 20 -13.367 4.458 -17.227 1.00 43.35 H new ATOM 0 HE2 LYS A 20 -11.375 5.525 -17.286 1.00 53.33 H new ATOM 0 HE3 LYS A 20 -11.932 6.654 -18.505 1.00 53.33 H new ATOM 0 HZ1 LYS A 20 -11.325 7.790 -16.469 1.00 73.40 H new ATOM 0 HZ2 LYS A 20 -12.988 7.973 -16.760 1.00 73.40 H new ATOM 0 HZ3 LYS A 20 -12.448 6.878 -15.580 1.00 73.40 H new ATOM 331 N GLY A 21 -14.482 3.041 -21.467 1.00 33.34 N ATOM 332 CA GLY A 21 -14.056 2.864 -22.843 1.00 11.14 C ATOM 333 C GLY A 21 -14.691 1.652 -23.495 1.00 42.11 C ATOM 334 O GLY A 21 -14.964 1.657 -24.695 1.00 54.02 O ATOM 0 H GLY A 21 -13.882 2.596 -20.772 1.00 33.34 H new ATOM 0 HA2 GLY A 21 -14.310 3.756 -23.416 1.00 11.14 H new ATOM 0 HA3 GLY A 21 -12.971 2.763 -22.874 1.00 11.14 H new