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 Set 1.1: A 13 ASN : amide:sc= 0.253 K(o=0.64,f=-0.27) USER MOD Set 1.2: A 17 SER OG : rot 107:sc= 0.389 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=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+ 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 0.920 -0.417 -0.108 1.00 52.24 N ATOM 2 CA GLY A 1 1.700 -0.357 -1.331 1.00 15.21 C ATOM 3 C GLY A 1 1.933 1.065 -1.801 1.00 12.33 C ATOM 4 O GLY A 1 1.594 1.416 -2.931 1.00 72.24 O ATOM 0 H1 GLY A 1 0.788 -1.410 0.171 1.00 52.24 H new ATOM 0 H2 GLY A 1 1.420 0.092 0.648 1.00 52.24 H new ATOM 0 H3 GLY A 1 -0.008 0.024 -0.266 1.00 52.24 H new ATOM 0 HA2 GLY A 1 2.661 -0.845 -1.170 1.00 15.21 H new ATOM 0 HA3 GLY A 1 1.186 -0.915 -2.114 1.00 15.21 H new ATOM 8 N ILE A 2 2.511 1.887 -0.931 1.00 63.40 N ATOM 9 CA ILE A 2 2.788 3.278 -1.263 1.00 44.55 C ATOM 10 C ILE A 2 3.504 3.391 -2.605 1.00 45.21 C ATOM 11 O ILE A 2 2.903 3.762 -3.613 1.00 13.41 O ATOM 12 CB ILE A 2 3.645 3.957 -0.178 1.00 65.43 C ATOM 13 CG1 ILE A 2 4.571 2.934 0.484 1.00 10.13 C ATOM 14 CG2 ILE A 2 2.755 4.624 0.859 1.00 3.04 C ATOM 15 CD1 ILE A 2 5.985 3.435 0.676 1.00 25.43 C ATOM 0 H ILE A 2 2.796 1.613 0.009 1.00 63.40 H new ATOM 0 HA ILE A 2 1.825 3.785 -1.323 1.00 44.55 H new ATOM 0 HB ILE A 2 4.260 4.725 -0.648 1.00 65.43 H new ATOM 0 HG12 ILE A 2 4.158 2.656 1.454 1.00 10.13 H new ATOM 0 HG13 ILE A 2 4.594 2.030 -0.124 1.00 10.13 H new ATOM 0 HG21 ILE A 2 3.375 5.099 1.619 1.00 3.04 H new ATOM 0 HG22 ILE A 2 2.133 5.377 0.375 1.00 3.04 H new ATOM 0 HG23 ILE A 2 2.118 3.874 1.328 1.00 3.04 H new ATOM 0 HD11 ILE A 2 6.585 2.658 1.150 1.00 25.43 H new ATOM 0 HD12 ILE A 2 6.417 3.686 -0.293 1.00 25.43 H new ATOM 0 HD13 ILE A 2 5.974 4.322 1.309 1.00 25.43 H new ATOM 27 N PHE A 3 4.793 3.067 -2.611 1.00 21.52 N ATOM 28 CA PHE A 3 5.592 3.130 -3.829 1.00 41.31 C ATOM 29 C PHE A 3 5.022 2.208 -4.903 1.00 34.05 C ATOM 30 O PHE A 3 5.368 2.318 -6.079 1.00 24.55 O ATOM 31 CB PHE A 3 7.044 2.749 -3.532 1.00 40.45 C ATOM 32 CG PHE A 3 7.853 3.875 -2.955 1.00 1.24 C ATOM 33 CD1 PHE A 3 7.889 5.112 -3.579 1.00 30.33 C ATOM 34 CD2 PHE A 3 8.578 3.697 -1.787 1.00 61.34 C ATOM 35 CE1 PHE A 3 8.632 6.150 -3.049 1.00 61.13 C ATOM 36 CE2 PHE A 3 9.323 4.731 -1.253 1.00 53.32 C ATOM 37 CZ PHE A 3 9.351 5.959 -1.885 1.00 53.05 C ATOM 0 H PHE A 3 5.306 2.758 -1.786 1.00 21.52 H new ATOM 0 HA PHE A 3 5.561 4.154 -4.201 1.00 41.31 H new ATOM 0 HB2 PHE A 3 7.056 1.910 -2.836 1.00 40.45 H new ATOM 0 HB3 PHE A 3 7.517 2.407 -4.452 1.00 40.45 H new ATOM 0 HD1 PHE A 3 7.330 5.267 -4.490 1.00 30.33 H new ATOM 0 HD2 PHE A 3 8.560 2.739 -1.289 1.00 61.34 H new ATOM 0 HE1 PHE A 3 8.650 7.109 -3.544 1.00 61.13 H new ATOM 0 HE2 PHE A 3 9.883 4.579 -0.342 1.00 53.32 H new ATOM 0 HZ PHE A 3 9.934 6.768 -1.470 1.00 53.05 H new ATOM 47 N SER A 4 4.145 1.299 -4.488 1.00 71.12 N ATOM 48 CA SER A 4 3.529 0.354 -5.412 1.00 60.04 C ATOM 49 C SER A 4 2.198 0.890 -5.930 1.00 72.14 C ATOM 50 O SER A 4 1.515 0.234 -6.717 1.00 53.44 O ATOM 51 CB SER A 4 3.316 -0.997 -4.727 1.00 71.10 C ATOM 52 OG SER A 4 4.527 -1.487 -4.178 1.00 71.10 O ATOM 0 H SER A 4 3.845 1.197 -3.518 1.00 71.12 H new ATOM 0 HA SER A 4 4.202 0.221 -6.259 1.00 60.04 H new ATOM 0 HB2 SER A 4 2.571 -0.895 -3.938 1.00 71.10 H new ATOM 0 HB3 SER A 4 2.922 -1.715 -5.446 1.00 71.10 H new ATOM 0 HG SER A 4 4.364 -2.351 -3.744 1.00 71.10 H new ATOM 58 N LYS A 5 1.835 2.087 -5.483 1.00 11.14 N ATOM 59 CA LYS A 5 0.587 2.715 -5.900 1.00 34.50 C ATOM 60 C LYS A 5 0.430 2.659 -7.416 1.00 71.52 C ATOM 61 O LYS A 5 -0.643 2.335 -7.928 1.00 64.42 O ATOM 62 CB LYS A 5 0.539 4.169 -5.425 1.00 70.51 C ATOM 63 CG LYS A 5 1.737 4.992 -5.865 1.00 24.43 C ATOM 64 CD LYS A 5 1.478 5.692 -7.188 1.00 71.42 C ATOM 65 CE LYS A 5 1.717 7.190 -7.082 1.00 73.05 C ATOM 66 NZ LYS A 5 3.091 7.565 -7.517 1.00 71.41 N ATOM 0 H LYS A 5 2.388 2.643 -4.831 1.00 11.14 H new ATOM 0 HA LYS A 5 -0.237 2.164 -5.446 1.00 34.50 H new ATOM 0 HB2 LYS A 5 -0.371 4.636 -5.803 1.00 70.51 H new ATOM 0 HB3 LYS A 5 0.477 4.185 -4.337 1.00 70.51 H new ATOM 0 HG2 LYS A 5 1.971 5.733 -5.100 1.00 24.43 H new ATOM 0 HG3 LYS A 5 2.609 4.345 -5.960 1.00 24.43 H new ATOM 0 HD2 LYS A 5 2.128 5.272 -7.956 1.00 71.42 H new ATOM 0 HD3 LYS A 5 0.451 5.508 -7.503 1.00 71.42 H new ATOM 0 HE2 LYS A 5 0.986 7.719 -7.693 1.00 73.05 H new ATOM 0 HE3 LYS A 5 1.562 7.510 -6.052 1.00 73.05 H new ATOM 0 HZ1 LYS A 5 3.214 8.594 -7.430 1.00 71.41 H new ATOM 0 HZ2 LYS A 5 3.789 7.081 -6.917 1.00 71.41 H new ATOM 0 HZ3 LYS A 5 3.231 7.283 -8.508 1.00 71.41 H new ATOM 80 N LEU A 6 1.505 2.974 -8.130 1.00 1.45 N ATOM 81 CA LEU A 6 1.487 2.958 -9.588 1.00 44.41 C ATOM 82 C LEU A 6 1.496 1.528 -10.117 1.00 60.22 C ATOM 83 O LEU A 6 1.015 1.260 -11.218 1.00 24.32 O ATOM 84 CB LEU A 6 2.690 3.726 -10.141 1.00 34.02 C ATOM 85 CG LEU A 6 4.064 3.252 -9.667 1.00 0.10 C ATOM 86 CD1 LEU A 6 4.501 2.020 -10.444 1.00 31.11 C ATOM 87 CD2 LEU A 6 5.091 4.366 -9.809 1.00 54.33 C ATOM 0 H LEU A 6 2.400 3.244 -7.723 1.00 1.45 H new ATOM 0 HA LEU A 6 0.569 3.443 -9.921 1.00 44.41 H new ATOM 0 HB2 LEU A 6 2.663 3.669 -11.229 1.00 34.02 H new ATOM 0 HB3 LEU A 6 2.579 4.777 -9.875 1.00 34.02 H new ATOM 0 HG LEU A 6 3.991 2.985 -8.613 1.00 0.10 H new ATOM 0 HD11 LEU A 6 5.481 1.697 -10.093 1.00 31.11 H new ATOM 0 HD12 LEU A 6 3.779 1.218 -10.291 1.00 31.11 H new ATOM 0 HD13 LEU A 6 4.557 2.260 -11.506 1.00 31.11 H new ATOM 0 HD21 LEU A 6 6.063 4.011 -9.467 1.00 54.33 H new ATOM 0 HD22 LEU A 6 5.161 4.665 -10.855 1.00 54.33 H new ATOM 0 HD23 LEU A 6 4.785 5.222 -9.207 1.00 54.33 H new ATOM 99 N ALA A 7 2.044 0.613 -9.325 1.00 30.45 N ATOM 100 CA ALA A 7 2.111 -0.791 -9.711 1.00 62.21 C ATOM 101 C ALA A 7 0.745 -1.459 -9.593 1.00 63.04 C ATOM 102 O ALA A 7 0.356 -2.253 -10.449 1.00 10.04 O ATOM 103 CB ALA A 7 3.135 -1.525 -8.858 1.00 31.23 C ATOM 0 H ALA A 7 2.448 0.819 -8.411 1.00 30.45 H new ATOM 0 HA ALA A 7 2.421 -0.840 -10.755 1.00 62.21 H new ATOM 0 HB1 ALA A 7 3.174 -2.572 -9.157 1.00 31.23 H new ATOM 0 HB2 ALA A 7 4.116 -1.071 -8.996 1.00 31.23 H new ATOM 0 HB3 ALA A 7 2.849 -1.458 -7.808 1.00 31.23 H new ATOM 109 N GLY A 8 0.021 -1.132 -8.527 1.00 45.00 N ATOM 110 CA GLY A 8 -1.293 -1.710 -8.317 1.00 21.11 C ATOM 111 C GLY A 8 -2.374 -0.993 -9.101 1.00 62.13 C ATOM 112 O GLY A 8 -3.456 -1.537 -9.322 1.00 51.01 O ATOM 0 H GLY A 8 0.321 -0.477 -7.805 1.00 45.00 H new ATOM 0 HA2 GLY A 8 -1.275 -2.761 -8.607 1.00 21.11 H new ATOM 0 HA3 GLY A 8 -1.536 -1.676 -7.255 1.00 21.11 H new ATOM 116 N LYS A 9 -2.082 0.233 -9.523 1.00 32.22 N ATOM 117 CA LYS A 9 -3.037 1.027 -10.287 1.00 22.01 C ATOM 118 C LYS A 9 -3.009 0.640 -11.762 1.00 74.30 C ATOM 119 O LYS A 9 -4.050 0.577 -12.418 1.00 24.13 O ATOM 120 CB LYS A 9 -2.729 2.518 -10.134 1.00 44.24 C ATOM 121 CG LYS A 9 -3.349 3.382 -11.219 1.00 71.40 C ATOM 122 CD LYS A 9 -4.833 3.096 -11.379 1.00 21.25 C ATOM 123 CE LYS A 9 -5.677 4.048 -10.546 1.00 3.55 C ATOM 124 NZ LYS A 9 -7.055 4.190 -11.091 1.00 11.10 N ATOM 0 H LYS A 9 -1.191 0.698 -9.349 1.00 32.22 H new ATOM 0 HA LYS A 9 -4.034 0.826 -9.896 1.00 22.01 H new ATOM 0 HB2 LYS A 9 -3.088 2.857 -9.162 1.00 44.24 H new ATOM 0 HB3 LYS A 9 -1.648 2.660 -10.142 1.00 44.24 H new ATOM 0 HG2 LYS A 9 -3.205 4.434 -10.974 1.00 71.40 H new ATOM 0 HG3 LYS A 9 -2.839 3.202 -12.165 1.00 71.40 H new ATOM 0 HD2 LYS A 9 -5.111 3.186 -12.429 1.00 21.25 H new ATOM 0 HD3 LYS A 9 -5.041 2.068 -11.081 1.00 21.25 H new ATOM 0 HE2 LYS A 9 -5.728 3.684 -9.520 1.00 3.55 H new ATOM 0 HE3 LYS A 9 -5.197 5.026 -10.514 1.00 3.55 H new ATOM 0 HZ1 LYS A 9 -7.598 4.847 -10.495 1.00 11.10 H new ATOM 0 HZ2 LYS A 9 -7.008 4.561 -12.061 1.00 11.10 H new ATOM 0 HZ3 LYS A 9 -7.523 3.261 -11.098 1.00 11.10 H new ATOM 138 N LYS A 10 -1.813 0.379 -12.278 1.00 52.45 N ATOM 139 CA LYS A 10 -1.650 -0.005 -13.675 1.00 44.25 C ATOM 140 C LYS A 10 -2.310 -1.352 -13.950 1.00 61.12 C ATOM 141 O LYS A 10 -3.068 -1.498 -14.909 1.00 70.05 O ATOM 142 CB LYS A 10 -0.164 -0.070 -14.037 1.00 51.34 C ATOM 143 CG LYS A 10 0.092 -0.334 -15.511 1.00 30.40 C ATOM 144 CD LYS A 10 -0.059 -1.808 -15.847 1.00 75.43 C ATOM 145 CE LYS A 10 0.708 -2.174 -17.109 1.00 31.04 C ATOM 146 NZ LYS A 10 -0.174 -2.799 -18.133 1.00 31.12 N ATOM 0 H LYS A 10 -0.942 0.426 -11.749 1.00 52.45 H new ATOM 0 HA LYS A 10 -2.136 0.750 -14.292 1.00 44.25 H new ATOM 0 HB2 LYS A 10 0.311 0.870 -13.757 1.00 51.34 H new ATOM 0 HB3 LYS A 10 0.311 -0.855 -13.448 1.00 51.34 H new ATOM 0 HG2 LYS A 10 -0.604 0.251 -16.113 1.00 30.40 H new ATOM 0 HG3 LYS A 10 1.097 -0.001 -15.772 1.00 30.40 H new ATOM 0 HD2 LYS A 10 0.301 -2.411 -15.013 1.00 75.43 H new ATOM 0 HD3 LYS A 10 -1.114 -2.046 -15.980 1.00 75.43 H new ATOM 0 HE2 LYS A 10 1.170 -1.279 -17.525 1.00 31.04 H new ATOM 0 HE3 LYS A 10 1.515 -2.862 -16.857 1.00 31.04 H new ATOM 0 HZ1 LYS A 10 0.386 -3.034 -18.977 1.00 31.12 H new ATOM 0 HZ2 LYS A 10 -0.595 -3.667 -17.745 1.00 31.12 H new ATOM 0 HZ3 LYS A 10 -0.930 -2.134 -18.393 1.00 31.12 H new ATOM 160 N ILE A 11 -2.018 -2.333 -13.102 1.00 52.42 N ATOM 161 CA ILE A 11 -2.586 -3.667 -13.253 1.00 11.50 C ATOM 162 C ILE A 11 -4.110 -3.617 -13.270 1.00 11.52 C ATOM 163 O ILE A 11 -4.762 -4.429 -13.926 1.00 51.34 O ATOM 164 CB ILE A 11 -2.127 -4.605 -12.122 1.00 20.15 C ATOM 165 CG1 ILE A 11 -2.674 -4.123 -10.776 1.00 70.42 C ATOM 166 CG2 ILE A 11 -0.608 -4.686 -12.084 1.00 12.43 C ATOM 167 CD1 ILE A 11 -3.883 -4.900 -10.303 1.00 2.34 C ATOM 0 H ILE A 11 -1.392 -2.229 -12.304 1.00 52.42 H new ATOM 0 HA ILE A 11 -2.227 -4.057 -14.206 1.00 11.50 H new ATOM 0 HB ILE A 11 -2.520 -5.603 -12.316 1.00 20.15 H new ATOM 0 HG12 ILE A 11 -1.887 -4.198 -10.025 1.00 70.42 H new ATOM 0 HG13 ILE A 11 -2.938 -3.069 -10.857 1.00 70.42 H new ATOM 0 HG21 ILE A 11 -0.299 -5.353 -11.279 1.00 12.43 H new ATOM 0 HG22 ILE A 11 -0.240 -5.071 -13.035 1.00 12.43 H new ATOM 0 HG23 ILE A 11 -0.195 -3.692 -11.910 1.00 12.43 H new ATOM 0 HD11 ILE A 11 -4.217 -4.505 -9.344 1.00 2.34 H new ATOM 0 HD12 ILE A 11 -4.686 -4.805 -11.034 1.00 2.34 H new ATOM 0 HD13 ILE A 11 -3.618 -5.951 -10.190 1.00 2.34 H new ATOM 179 N LYS A 12 -4.673 -2.656 -12.545 1.00 30.05 N ATOM 180 CA LYS A 12 -6.121 -2.496 -12.477 1.00 62.24 C ATOM 181 C LYS A 12 -6.590 -1.388 -13.415 1.00 61.30 C ATOM 182 O LYS A 12 -7.788 -1.140 -13.547 1.00 65.33 O ATOM 183 CB LYS A 12 -6.554 -2.183 -11.043 1.00 41.25 C ATOM 184 CG LYS A 12 -6.533 -0.701 -10.712 1.00 54.40 C ATOM 185 CD LYS A 12 -7.912 -0.078 -10.854 1.00 72.31 C ATOM 186 CE LYS A 12 -8.160 0.978 -9.788 1.00 45.00 C ATOM 187 NZ LYS A 12 -8.549 0.371 -8.485 1.00 62.42 N ATOM 0 H LYS A 12 -4.148 -1.976 -11.996 1.00 30.05 H new ATOM 0 HA LYS A 12 -6.580 -3.433 -12.792 1.00 62.24 H new ATOM 0 HB2 LYS A 12 -7.561 -2.568 -10.884 1.00 41.25 H new ATOM 0 HB3 LYS A 12 -5.898 -2.711 -10.351 1.00 41.25 H new ATOM 0 HG2 LYS A 12 -6.172 -0.560 -9.693 1.00 54.40 H new ATOM 0 HG3 LYS A 12 -5.832 -0.190 -11.372 1.00 54.40 H new ATOM 0 HD2 LYS A 12 -8.009 0.372 -11.842 1.00 72.31 H new ATOM 0 HD3 LYS A 12 -8.673 -0.855 -10.781 1.00 72.31 H new ATOM 0 HE2 LYS A 12 -7.260 1.578 -9.655 1.00 45.00 H new ATOM 0 HE3 LYS A 12 -8.947 1.654 -10.123 1.00 45.00 H new ATOM 0 HZ1 LYS A 12 -8.709 1.124 -7.785 1.00 62.42 H new ATOM 0 HZ2 LYS A 12 -9.422 -0.181 -8.606 1.00 62.42 H new ATOM 0 HZ3 LYS A 12 -7.788 -0.255 -8.152 1.00 62.42 H new ATOM 201 N ASN A 13 -5.638 -0.726 -14.065 1.00 22.34 N ATOM 202 CA ASN A 13 -5.954 0.355 -14.991 1.00 35.31 C ATOM 203 C ASN A 13 -6.770 -0.163 -16.172 1.00 45.44 C ATOM 204 O ASN A 13 -7.389 0.614 -16.901 1.00 62.21 O ATOM 205 CB ASN A 13 -4.670 1.016 -15.494 1.00 3.12 C ATOM 206 CG ASN A 13 -4.945 2.170 -16.438 1.00 50.31 C ATOM 207 OD1 ASN A 13 -5.024 1.988 -17.653 1.00 60.30 O ATOM 208 ND2 ASN A 13 -5.092 3.367 -15.882 1.00 53.20 N ATOM 0 H ASN A 13 -4.641 -0.920 -13.967 1.00 22.34 H new ATOM 0 HA ASN A 13 -6.550 1.095 -14.457 1.00 35.31 H new ATOM 0 HB2 ASN A 13 -4.093 1.376 -14.643 1.00 3.12 H new ATOM 0 HB3 ASN A 13 -4.057 0.272 -16.003 1.00 3.12 H new ATOM 0 HD21 ASN A 13 -5.278 4.182 -16.467 1.00 53.20 H new ATOM 0 HD22 ASN A 13 -5.019 3.472 -14.870 1.00 53.20 H new ATOM 215 N LEU A 14 -6.765 -1.478 -16.356 1.00 35.22 N ATOM 216 CA LEU A 14 -7.505 -2.101 -17.448 1.00 50.45 C ATOM 217 C LEU A 14 -8.999 -1.818 -17.325 1.00 61.13 C ATOM 218 O LEU A 14 -9.621 -1.295 -18.251 1.00 32.31 O ATOM 219 CB LEU A 14 -7.259 -3.610 -17.462 1.00 33.41 C ATOM 220 CG LEU A 14 -8.058 -4.411 -18.491 1.00 62.30 C ATOM 221 CD1 LEU A 14 -7.954 -3.768 -19.865 1.00 63.33 C ATOM 222 CD2 LEU A 14 -7.574 -5.853 -18.537 1.00 21.32 C ATOM 0 H LEU A 14 -6.257 -2.134 -15.763 1.00 35.22 H new ATOM 0 HA LEU A 14 -7.149 -1.673 -18.385 1.00 50.45 H new ATOM 0 HB2 LEU A 14 -6.198 -3.783 -17.641 1.00 33.41 H new ATOM 0 HB3 LEU A 14 -7.484 -4.004 -16.471 1.00 33.41 H new ATOM 0 HG LEU A 14 -9.106 -4.410 -18.190 1.00 62.30 H new ATOM 0 HD11 LEU A 14 -8.529 -4.352 -20.584 1.00 63.33 H new ATOM 0 HD12 LEU A 14 -8.349 -2.753 -19.823 1.00 63.33 H new ATOM 0 HD13 LEU A 14 -6.909 -3.738 -20.174 1.00 63.33 H new ATOM 0 HD21 LEU A 14 -8.154 -6.408 -19.275 1.00 21.32 H new ATOM 0 HD22 LEU A 14 -6.520 -5.874 -18.813 1.00 21.32 H new ATOM 0 HD23 LEU A 14 -7.701 -6.311 -17.556 1.00 21.32 H new ATOM 234 N LEU A 15 -9.568 -2.165 -16.176 1.00 75.05 N ATOM 235 CA LEU A 15 -10.990 -1.947 -15.931 1.00 2.35 C ATOM 236 C LEU A 15 -11.362 -0.483 -16.148 1.00 64.50 C ATOM 237 O LEU A 15 -12.374 -0.177 -16.779 1.00 22.41 O ATOM 238 CB LEU A 15 -11.352 -2.371 -14.506 1.00 41.50 C ATOM 239 CG LEU A 15 -10.861 -3.752 -14.071 1.00 51.14 C ATOM 240 CD1 LEU A 15 -11.559 -4.189 -12.793 1.00 11.52 C ATOM 241 CD2 LEU A 15 -11.086 -4.771 -15.179 1.00 15.20 C ATOM 0 H LEU A 15 -9.068 -2.598 -15.400 1.00 75.05 H new ATOM 0 HA LEU A 15 -11.553 -2.555 -16.639 1.00 2.35 H new ATOM 0 HB2 LEU A 15 -10.950 -1.630 -13.815 1.00 41.50 H new ATOM 0 HB3 LEU A 15 -12.437 -2.345 -14.405 1.00 41.50 H new ATOM 0 HG LEU A 15 -9.791 -3.690 -13.873 1.00 51.14 H new ATOM 0 HD11 LEU A 15 -11.197 -5.174 -12.499 1.00 11.52 H new ATOM 0 HD12 LEU A 15 -11.347 -3.473 -11.999 1.00 11.52 H new ATOM 0 HD13 LEU A 15 -12.635 -4.234 -12.963 1.00 11.52 H new ATOM 0 HD21 LEU A 15 -10.731 -5.748 -14.852 1.00 15.20 H new ATOM 0 HD22 LEU A 15 -12.150 -4.830 -15.409 1.00 15.20 H new ATOM 0 HD23 LEU A 15 -10.539 -4.466 -16.071 1.00 15.20 H new ATOM 253 N ILE A 16 -10.536 0.416 -15.624 1.00 23.44 N ATOM 254 CA ILE A 16 -10.776 1.846 -15.764 1.00 13.44 C ATOM 255 C ILE A 16 -10.607 2.293 -17.212 1.00 4.34 C ATOM 256 O ILE A 16 -11.132 3.330 -17.618 1.00 21.22 O ATOM 257 CB ILE A 16 -9.827 2.667 -14.870 1.00 73.13 C ATOM 258 CG1 ILE A 16 -9.719 2.030 -13.483 1.00 70.24 C ATOM 259 CG2 ILE A 16 -10.313 4.105 -14.762 1.00 64.22 C ATOM 260 CD1 ILE A 16 -11.058 1.673 -12.876 1.00 43.11 C ATOM 0 H ILE A 16 -9.695 0.179 -15.099 1.00 23.44 H new ATOM 0 HA ILE A 16 -11.804 2.025 -15.449 1.00 13.44 H new ATOM 0 HB ILE A 16 -8.837 2.672 -15.325 1.00 73.13 H new ATOM 0 HG12 ILE A 16 -9.109 1.129 -13.552 1.00 70.24 H new ATOM 0 HG13 ILE A 16 -9.198 2.717 -12.816 1.00 70.24 H new ATOM 0 HG21 ILE A 16 -9.632 4.672 -14.127 1.00 64.22 H new ATOM 0 HG22 ILE A 16 -10.343 4.554 -15.755 1.00 64.22 H new ATOM 0 HG23 ILE A 16 -11.312 4.120 -14.327 1.00 64.22 H new ATOM 0 HD11 ILE A 16 -10.905 1.226 -11.894 1.00 43.11 H new ATOM 0 HD12 ILE A 16 -11.663 2.574 -12.774 1.00 43.11 H new ATOM 0 HD13 ILE A 16 -11.572 0.961 -13.522 1.00 43.11 H new ATOM 272 N SER A 17 -9.871 1.503 -17.987 1.00 4.23 N ATOM 273 CA SER A 17 -9.630 1.818 -19.390 1.00 3.11 C ATOM 274 C SER A 17 -10.764 1.296 -20.266 1.00 53.34 C ATOM 275 O SER A 17 -11.166 1.944 -21.232 1.00 63.34 O ATOM 276 CB SER A 17 -8.299 1.218 -19.848 1.00 40.20 C ATOM 277 OG SER A 17 -7.223 2.102 -19.583 1.00 31.53 O ATOM 0 H SER A 17 -9.431 0.640 -17.667 1.00 4.23 H new ATOM 0 HA SER A 17 -9.585 2.902 -19.491 1.00 3.11 H new ATOM 0 HB2 SER A 17 -8.129 0.270 -19.338 1.00 40.20 H new ATOM 0 HB3 SER A 17 -8.342 1.002 -20.916 1.00 40.20 H new ATOM 0 HG SER A 17 -6.692 1.756 -18.836 1.00 31.53 H new ATOM 283 N GLY A 18 -11.277 0.119 -19.921 1.00 14.31 N ATOM 284 CA GLY A 18 -12.361 -0.471 -20.685 1.00 44.14 C ATOM 285 C GLY A 18 -13.725 -0.089 -20.147 1.00 72.41 C ATOM 286 O GLY A 18 -14.752 -0.459 -20.718 1.00 40.15 O ATOM 0 H GLY A 18 -10.961 -0.437 -19.126 1.00 14.31 H new ATOM 0 HA2 GLY A 18 -12.283 -0.154 -21.725 1.00 44.14 H new ATOM 0 HA3 GLY A 18 -12.260 -1.556 -20.674 1.00 44.14 H new ATOM 290 N LEU A 19 -13.738 0.651 -19.044 1.00 34.41 N ATOM 291 CA LEU A 19 -14.988 1.082 -18.427 1.00 20.54 C ATOM 292 C LEU A 19 -15.583 2.270 -19.174 1.00 50.51 C ATOM 293 O LEU A 19 -16.558 2.129 -19.913 1.00 22.22 O ATOM 294 CB LEU A 19 -14.755 1.451 -16.961 1.00 4.13 C ATOM 295 CG LEU A 19 -15.904 2.176 -16.260 1.00 33.21 C ATOM 296 CD1 LEU A 19 -17.173 1.339 -16.312 1.00 53.32 C ATOM 297 CD2 LEU A 19 -15.534 2.496 -14.819 1.00 45.33 C ATOM 0 H LEU A 19 -12.898 0.965 -18.559 1.00 34.41 H new ATOM 0 HA LEU A 19 -15.695 0.254 -18.479 1.00 20.54 H new ATOM 0 HB2 LEU A 19 -14.537 0.538 -16.408 1.00 4.13 H new ATOM 0 HB3 LEU A 19 -13.866 2.079 -16.902 1.00 4.13 H new ATOM 0 HG LEU A 19 -16.089 3.114 -16.783 1.00 33.21 H new ATOM 0 HD11 LEU A 19 -17.980 1.871 -15.808 1.00 53.32 H new ATOM 0 HD12 LEU A 19 -17.449 1.161 -17.351 1.00 53.32 H new ATOM 0 HD13 LEU A 19 -17.000 0.385 -15.814 1.00 53.32 H new ATOM 0 HD21 LEU A 19 -16.364 3.012 -14.336 1.00 45.33 H new ATOM 0 HD22 LEU A 19 -15.321 1.571 -14.284 1.00 45.33 H new ATOM 0 HD23 LEU A 19 -14.651 3.135 -14.803 1.00 45.33 H new ATOM 309 N LYS A 20 -14.989 3.443 -18.979 1.00 62.21 N ATOM 310 CA LYS A 20 -15.457 4.657 -19.637 1.00 3.11 C ATOM 311 C LYS A 20 -15.048 4.672 -21.106 1.00 73.24 C ATOM 312 O LYS A 20 -15.660 5.359 -21.924 1.00 25.33 O ATOM 313 CB LYS A 20 -14.898 5.893 -18.929 1.00 4.13 C ATOM 314 CG LYS A 20 -13.386 6.016 -19.021 1.00 74.42 C ATOM 315 CD LYS A 20 -12.753 6.157 -17.647 1.00 73.42 C ATOM 316 CE LYS A 20 -12.690 7.612 -17.209 1.00 72.13 C ATOM 317 NZ LYS A 20 -13.408 7.836 -15.924 1.00 53.01 N ATOM 0 H LYS A 20 -14.182 3.578 -18.370 1.00 62.21 H new ATOM 0 HA LYS A 20 -16.545 4.674 -19.581 1.00 3.11 H new ATOM 0 HB2 LYS A 20 -15.353 6.785 -19.359 1.00 4.13 H new ATOM 0 HB3 LYS A 20 -15.188 5.862 -17.879 1.00 4.13 H new ATOM 0 HG2 LYS A 20 -12.979 5.138 -19.522 1.00 74.42 H new ATOM 0 HG3 LYS A 20 -13.127 6.880 -19.632 1.00 74.42 H new ATOM 0 HD2 LYS A 20 -13.327 5.582 -16.920 1.00 73.42 H new ATOM 0 HD3 LYS A 20 -11.747 5.737 -17.664 1.00 73.42 H new ATOM 0 HE2 LYS A 20 -11.648 7.914 -17.100 1.00 72.13 H new ATOM 0 HE3 LYS A 20 -13.126 8.244 -17.983 1.00 72.13 H new ATOM 0 HZ1 LYS A 20 -13.342 8.840 -15.660 1.00 53.01 H new ATOM 0 HZ2 LYS A 20 -14.408 7.572 -16.034 1.00 53.01 H new ATOM 0 HZ3 LYS A 20 -12.976 7.253 -15.179 1.00 53.01 H new ATOM 331 N GLY A 21 -14.011 3.908 -21.436 1.00 31.34 N ATOM 332 CA GLY A 21 -13.540 3.847 -22.807 1.00 32.21 C ATOM 333 C GLY A 21 -13.808 2.502 -23.453 1.00 22.23 C ATOM 334 O GLY A 21 -14.879 2.279 -24.017 1.00 21.11 O ATOM 0 H GLY A 21 -13.489 3.330 -20.778 1.00 31.34 H new ATOM 0 HA2 GLY A 21 -14.026 4.630 -23.390 1.00 32.21 H new ATOM 0 HA3 GLY A 21 -12.469 4.051 -22.829 1.00 32.21 H new TER 338 GLY A 21