USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 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 9 LYS NZ :NH3+ 160:sc= -0.0502 (180deg=-0.324) USER MOD Single : A 12 LYS NZ :NH3+ -105:sc= -0.343 (180deg=-1.81!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.164 X(o=0.16,f=-0.069) USER MOD Single : A 19 THR OG1 : rot -29:sc= 0.0753 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 1.404 2.684 -2.559 1.00 73.10 N ATOM 21 CA GLY A 2 1.357 4.023 -3.117 1.00 75.20 C ATOM 22 C GLY A 2 2.005 4.104 -4.485 1.00 13.02 C ATOM 23 O GLY A 2 1.582 4.890 -5.333 1.00 61.04 O ATOM 0 HA2 GLY A 2 0.319 4.346 -3.190 1.00 75.20 H new ATOM 0 HA3 GLY A 2 1.859 4.714 -2.439 1.00 75.20 H new ATOM 27 N ILE A 3 3.034 3.292 -4.699 1.00 70.42 N ATOM 28 CA ILE A 3 3.742 3.276 -5.973 1.00 74.14 C ATOM 29 C ILE A 3 3.308 2.090 -6.828 1.00 51.04 C ATOM 30 O ILE A 3 3.010 2.242 -8.013 1.00 40.45 O ATOM 31 CB ILE A 3 5.267 3.217 -5.770 1.00 20.24 C ATOM 32 CG1 ILE A 3 5.739 4.412 -4.940 1.00 3.51 C ATOM 33 CG2 ILE A 3 5.980 3.183 -7.113 1.00 70.21 C ATOM 34 CD1 ILE A 3 5.740 4.151 -3.450 1.00 10.41 C ATOM 0 H ILE A 3 3.396 2.636 -4.007 1.00 70.42 H new ATOM 0 HA ILE A 3 3.488 4.204 -6.486 1.00 74.14 H new ATOM 0 HB ILE A 3 5.511 2.303 -5.229 1.00 20.24 H new ATOM 0 HG12 ILE A 3 6.746 4.686 -5.253 1.00 3.51 H new ATOM 0 HG13 ILE A 3 5.096 5.267 -5.150 1.00 3.51 H new ATOM 0 HG21 ILE A 3 7.057 3.141 -6.952 1.00 70.21 H new ATOM 0 HG22 ILE A 3 5.662 2.302 -7.671 1.00 70.21 H new ATOM 0 HG23 ILE A 3 5.732 4.081 -7.679 1.00 70.21 H new ATOM 0 HD11 ILE A 3 6.086 5.041 -2.925 1.00 10.41 H new ATOM 0 HD12 ILE A 3 4.729 3.906 -3.123 1.00 10.41 H new ATOM 0 HD13 ILE A 3 6.405 3.317 -3.227 1.00 10.41 H new ATOM 46 N ILE A 4 3.273 0.910 -6.219 1.00 63.32 N ATOM 47 CA ILE A 4 2.873 -0.302 -6.924 1.00 11.31 C ATOM 48 C ILE A 4 1.365 -0.332 -7.152 1.00 24.43 C ATOM 49 O ILE A 4 0.881 -0.976 -8.082 1.00 41.43 O ATOM 50 CB ILE A 4 3.290 -1.567 -6.151 1.00 12.34 C ATOM 51 CG1 ILE A 4 4.804 -1.582 -5.934 1.00 24.42 C ATOM 52 CG2 ILE A 4 2.843 -2.815 -6.897 1.00 1.11 C ATOM 53 CD1 ILE A 4 5.236 -0.930 -4.639 1.00 62.21 C ATOM 0 H ILE A 4 3.517 0.767 -5.239 1.00 63.32 H new ATOM 0 HA ILE A 4 3.384 -0.291 -7.887 1.00 11.31 H new ATOM 0 HB ILE A 4 2.803 -1.557 -5.176 1.00 12.34 H new ATOM 0 HG12 ILE A 4 5.154 -2.614 -5.946 1.00 24.42 H new ATOM 0 HG13 ILE A 4 5.287 -1.072 -6.767 1.00 24.42 H new ATOM 0 HG21 ILE A 4 3.145 -3.701 -6.338 1.00 1.11 H new ATOM 0 HG22 ILE A 4 1.758 -2.806 -7.004 1.00 1.11 H new ATOM 0 HG23 ILE A 4 3.305 -2.834 -7.884 1.00 1.11 H new ATOM 0 HD11 ILE A 4 6.322 -0.977 -4.552 1.00 62.21 H new ATOM 0 HD12 ILE A 4 4.917 0.112 -4.632 1.00 62.21 H new ATOM 0 HD13 ILE A 4 4.782 -1.454 -3.798 1.00 62.21 H new ATOM 65 N ALA A 5 0.629 0.369 -6.296 1.00 71.12 N ATOM 66 CA ALA A 5 -0.823 0.425 -6.406 1.00 55.33 C ATOM 67 C ALA A 5 -1.257 1.491 -7.407 1.00 72.01 C ATOM 68 O ALA A 5 -2.341 1.410 -7.984 1.00 1.51 O ATOM 69 CB ALA A 5 -1.446 0.693 -5.044 1.00 40.40 C ATOM 0 H ALA A 5 1.014 0.906 -5.519 1.00 71.12 H new ATOM 0 HA ALA A 5 -1.172 -0.541 -6.769 1.00 55.33 H new ATOM 0 HB1 ALA A 5 -2.531 0.732 -5.142 1.00 40.40 H new ATOM 0 HB2 ALA A 5 -1.172 -0.106 -4.355 1.00 40.40 H new ATOM 0 HB3 ALA A 5 -1.082 1.645 -4.658 1.00 40.40 H new ATOM 75 N GLY A 6 -0.403 2.490 -7.608 1.00 54.30 N ATOM 76 CA GLY A 6 -0.717 3.558 -8.539 1.00 53.31 C ATOM 77 C GLY A 6 -0.057 3.363 -9.889 1.00 44.14 C ATOM 78 O GLY A 6 -0.479 3.951 -10.885 1.00 53.23 O ATOM 0 H GLY A 6 0.500 2.579 -7.143 1.00 54.30 H new ATOM 0 HA2 GLY A 6 -1.797 3.615 -8.671 1.00 53.31 H new ATOM 0 HA3 GLY A 6 -0.397 4.510 -8.116 1.00 53.31 H new ATOM 82 N ILE A 7 0.984 2.537 -9.923 1.00 54.14 N ATOM 83 CA ILE A 7 1.704 2.267 -11.161 1.00 51.25 C ATOM 84 C ILE A 7 0.755 1.797 -12.258 1.00 73.33 C ATOM 85 O ILE A 7 0.966 2.078 -13.438 1.00 71.34 O ATOM 86 CB ILE A 7 2.799 1.204 -10.955 1.00 42.33 C ATOM 87 CG1 ILE A 7 3.622 1.034 -12.234 1.00 22.11 C ATOM 88 CG2 ILE A 7 2.179 -0.121 -10.537 1.00 45.23 C ATOM 89 CD1 ILE A 7 4.407 2.269 -12.616 1.00 65.01 C ATOM 0 H ILE A 7 1.347 2.044 -9.107 1.00 54.14 H new ATOM 0 HA ILE A 7 2.171 3.204 -11.465 1.00 51.25 H new ATOM 0 HB ILE A 7 3.464 1.538 -10.159 1.00 42.33 H new ATOM 0 HG12 ILE A 7 4.312 0.200 -12.104 1.00 22.11 H new ATOM 0 HG13 ILE A 7 2.954 0.770 -13.054 1.00 22.11 H new ATOM 0 HG21 ILE A 7 2.966 -0.862 -10.395 1.00 45.23 H new ATOM 0 HG22 ILE A 7 1.633 0.011 -9.603 1.00 45.23 H new ATOM 0 HG23 ILE A 7 1.494 -0.463 -11.313 1.00 45.23 H new ATOM 0 HD11 ILE A 7 4.966 2.076 -13.531 1.00 65.01 H new ATOM 0 HD12 ILE A 7 3.721 3.100 -12.778 1.00 65.01 H new ATOM 0 HD13 ILE A 7 5.100 2.522 -11.814 1.00 65.01 H new ATOM 101 N ILE A 8 -0.292 1.081 -11.861 1.00 2.15 N ATOM 102 CA ILE A 8 -1.275 0.574 -12.810 1.00 12.34 C ATOM 103 C ILE A 8 -2.196 1.689 -13.294 1.00 74.44 C ATOM 104 O ILE A 8 -2.743 1.623 -14.396 1.00 21.23 O ATOM 105 CB ILE A 8 -2.128 -0.549 -12.191 1.00 12.34 C ATOM 106 CG1 ILE A 8 -2.989 0.003 -11.053 1.00 12.34 C ATOM 107 CG2 ILE A 8 -1.237 -1.676 -11.689 1.00 53.54 C ATOM 108 CD1 ILE A 8 -4.401 0.346 -11.475 1.00 2.44 C ATOM 0 H ILE A 8 -0.481 0.839 -10.888 1.00 2.15 H new ATOM 0 HA ILE A 8 -0.719 0.171 -13.657 1.00 12.34 H new ATOM 0 HB ILE A 8 -2.788 -0.949 -12.960 1.00 12.34 H new ATOM 0 HG12 ILE A 8 -3.027 -0.731 -10.248 1.00 12.34 H new ATOM 0 HG13 ILE A 8 -2.513 0.896 -10.648 1.00 12.34 H new ATOM 0 HG21 ILE A 8 -1.855 -2.462 -11.254 1.00 53.54 H new ATOM 0 HG22 ILE A 8 -0.663 -2.084 -12.521 1.00 53.54 H new ATOM 0 HG23 ILE A 8 -0.554 -1.290 -10.932 1.00 53.54 H new ATOM 0 HD11 ILE A 8 -4.953 0.731 -10.618 1.00 2.44 H new ATOM 0 HD12 ILE A 8 -4.373 1.103 -12.259 1.00 2.44 H new ATOM 0 HD13 ILE A 8 -4.895 -0.549 -11.853 1.00 2.44 H new ATOM 120 N LYS A 9 -2.363 2.713 -12.465 1.00 53.43 N ATOM 121 CA LYS A 9 -3.216 3.845 -12.809 1.00 44.41 C ATOM 122 C LYS A 9 -2.466 4.844 -13.685 1.00 53.32 C ATOM 123 O LYS A 9 -3.076 5.687 -14.344 1.00 2.01 O ATOM 124 CB LYS A 9 -3.715 4.539 -11.539 1.00 63.43 C ATOM 125 CG LYS A 9 -5.024 5.286 -11.729 1.00 24.44 C ATOM 126 CD LYS A 9 -5.408 6.063 -10.481 1.00 25.24 C ATOM 127 CE LYS A 9 -4.704 7.410 -10.425 1.00 12.33 C ATOM 128 NZ LYS A 9 -5.215 8.346 -11.464 1.00 52.21 N ATOM 0 H LYS A 9 -1.919 2.783 -11.549 1.00 53.43 H new ATOM 0 HA LYS A 9 -4.071 3.467 -13.369 1.00 44.41 H new ATOM 0 HB2 LYS A 9 -3.842 3.794 -10.754 1.00 63.43 H new ATOM 0 HB3 LYS A 9 -2.954 5.239 -11.194 1.00 63.43 H new ATOM 0 HG2 LYS A 9 -4.934 5.971 -12.572 1.00 24.44 H new ATOM 0 HG3 LYS A 9 -5.815 4.578 -11.976 1.00 24.44 H new ATOM 0 HD2 LYS A 9 -6.487 6.214 -10.463 1.00 25.24 H new ATOM 0 HD3 LYS A 9 -5.153 5.481 -9.596 1.00 25.24 H new ATOM 0 HE2 LYS A 9 -4.843 7.852 -9.438 1.00 12.33 H new ATOM 0 HE3 LYS A 9 -3.632 7.266 -10.562 1.00 12.33 H new ATOM 0 HZ1 LYS A 9 -4.980 9.323 -11.197 1.00 52.21 H new ATOM 0 HZ2 LYS A 9 -4.776 8.122 -12.380 1.00 52.21 H new ATOM 0 HZ3 LYS A 9 -6.247 8.248 -11.542 1.00 52.21 H new ATOM 142 N VAL A 10 -1.141 4.743 -13.689 1.00 41.34 N ATOM 143 CA VAL A 10 -0.309 5.636 -14.487 1.00 4.22 C ATOM 144 C VAL A 10 0.235 4.925 -15.721 1.00 21.13 C ATOM 145 O VAL A 10 0.567 5.562 -16.721 1.00 20.11 O ATOM 146 CB VAL A 10 0.871 6.188 -13.664 1.00 70.23 C ATOM 147 CG1 VAL A 10 1.705 7.144 -14.502 1.00 44.53 C ATOM 148 CG2 VAL A 10 0.366 6.872 -12.403 1.00 5.22 C ATOM 0 H VAL A 10 -0.620 4.052 -13.149 1.00 41.34 H new ATOM 0 HA VAL A 10 -0.944 6.465 -14.800 1.00 4.22 H new ATOM 0 HB VAL A 10 1.507 5.354 -13.367 1.00 70.23 H new ATOM 0 HG11 VAL A 10 2.534 7.524 -13.904 1.00 44.53 H new ATOM 0 HG12 VAL A 10 2.097 6.618 -15.373 1.00 44.53 H new ATOM 0 HG13 VAL A 10 1.083 7.977 -14.831 1.00 44.53 H new ATOM 0 HG21 VAL A 10 1.212 7.256 -11.834 1.00 5.22 H new ATOM 0 HG22 VAL A 10 -0.292 7.697 -12.675 1.00 5.22 H new ATOM 0 HG23 VAL A 10 -0.184 6.154 -11.795 1.00 5.22 H new ATOM 158 N ILE A 11 0.323 3.601 -15.643 1.00 50.41 N ATOM 159 CA ILE A 11 0.825 2.803 -16.755 1.00 10.14 C ATOM 160 C ILE A 11 0.095 3.143 -18.049 1.00 73.04 C ATOM 161 O ILE A 11 0.658 3.039 -19.139 1.00 62.31 O ATOM 162 CB ILE A 11 0.678 1.295 -16.476 1.00 44.53 C ATOM 163 CG1 ILE A 11 1.421 0.484 -17.540 1.00 31.22 C ATOM 164 CG2 ILE A 11 -0.791 0.905 -16.435 1.00 34.04 C ATOM 165 CD1 ILE A 11 1.597 -0.973 -17.174 1.00 22.30 C ATOM 0 H ILE A 11 0.053 3.059 -14.822 1.00 50.41 H new ATOM 0 HA ILE A 11 1.883 3.043 -16.864 1.00 10.14 H new ATOM 0 HB ILE A 11 1.119 1.075 -15.504 1.00 44.53 H new ATOM 0 HG12 ILE A 11 0.877 0.551 -18.482 1.00 31.22 H new ATOM 0 HG13 ILE A 11 2.402 0.930 -17.706 1.00 31.22 H new ATOM 0 HG21 ILE A 11 -0.878 -0.163 -16.237 1.00 34.04 H new ATOM 0 HG22 ILE A 11 -1.294 1.463 -15.645 1.00 34.04 H new ATOM 0 HG23 ILE A 11 -1.256 1.136 -17.394 1.00 34.04 H new ATOM 0 HD11 ILE A 11 2.131 -1.487 -17.973 1.00 22.30 H new ATOM 0 HD12 ILE A 11 2.168 -1.049 -16.248 1.00 22.30 H new ATOM 0 HD13 ILE A 11 0.619 -1.434 -17.036 1.00 22.30 H new ATOM 177 N LYS A 12 -1.163 3.552 -17.923 1.00 32.01 N ATOM 178 CA LYS A 12 -1.972 3.911 -19.082 1.00 3.11 C ATOM 179 C LYS A 12 -1.558 5.272 -19.633 1.00 15.11 C ATOM 180 O LYS A 12 -1.352 5.428 -20.836 1.00 51.43 O ATOM 181 CB LYS A 12 -3.456 3.929 -18.708 1.00 43.54 C ATOM 182 CG LYS A 12 -3.950 2.621 -18.115 1.00 42.34 C ATOM 183 CD LYS A 12 -4.076 1.541 -19.176 1.00 64.40 C ATOM 184 CE LYS A 12 -5.378 1.670 -19.951 1.00 63.45 C ATOM 185 NZ LYS A 12 -5.227 2.546 -21.146 1.00 15.21 N ATOM 0 H LYS A 12 -1.645 3.643 -17.029 1.00 32.01 H new ATOM 0 HA LYS A 12 -1.808 3.161 -19.855 1.00 3.11 H new ATOM 0 HB2 LYS A 12 -3.632 4.732 -17.992 1.00 43.54 H new ATOM 0 HB3 LYS A 12 -4.043 4.160 -19.597 1.00 43.54 H new ATOM 0 HG2 LYS A 12 -3.262 2.290 -17.337 1.00 42.34 H new ATOM 0 HG3 LYS A 12 -4.917 2.779 -17.638 1.00 42.34 H new ATOM 0 HD2 LYS A 12 -3.234 1.606 -19.865 1.00 64.40 H new ATOM 0 HD3 LYS A 12 -4.028 0.559 -18.705 1.00 64.40 H new ATOM 0 HE2 LYS A 12 -5.713 0.682 -20.265 1.00 63.45 H new ATOM 0 HE3 LYS A 12 -6.151 2.076 -19.298 1.00 63.45 H new ATOM 0 HZ1 LYS A 12 -5.672 3.467 -20.960 1.00 15.21 H new ATOM 0 HZ2 LYS A 12 -4.217 2.685 -21.349 1.00 15.21 H new ATOM 0 HZ3 LYS A 12 -5.686 2.099 -21.965 1.00 15.21 H new ATOM 199 N SER A 13 -1.438 6.253 -18.745 1.00 12.54 N ATOM 200 CA SER A 13 -1.052 7.602 -19.143 1.00 24.12 C ATOM 201 C SER A 13 0.288 7.590 -19.874 1.00 34.43 C ATOM 202 O SER A 13 0.505 8.362 -20.809 1.00 22.54 O ATOM 203 CB SER A 13 -0.968 8.514 -17.918 1.00 14.35 C ATOM 204 OG SER A 13 -2.206 8.557 -17.229 1.00 11.23 O ATOM 0 H SER A 13 -1.602 6.139 -17.745 1.00 12.54 H new ATOM 0 HA SER A 13 -1.814 7.986 -19.821 1.00 24.12 H new ATOM 0 HB2 SER A 13 -0.187 8.156 -17.247 1.00 14.35 H new ATOM 0 HB3 SER A 13 -0.686 9.520 -18.228 1.00 14.35 H new ATOM 0 HG SER A 13 -2.126 9.145 -16.449 1.00 11.23 H new ATOM 210 N LEU A 14 1.182 6.708 -19.441 1.00 2.21 N ATOM 211 CA LEU A 14 2.502 6.594 -20.053 1.00 35.40 C ATOM 212 C LEU A 14 2.400 6.023 -21.464 1.00 15.11 C ATOM 213 O LEU A 14 2.816 6.659 -22.433 1.00 22.14 O ATOM 214 CB LEU A 14 3.408 5.707 -19.196 1.00 54.55 C ATOM 215 CG LEU A 14 4.635 6.389 -18.591 1.00 0.31 C ATOM 216 CD1 LEU A 14 5.587 6.845 -19.686 1.00 12.52 C ATOM 217 CD2 LEU A 14 4.217 7.566 -17.721 1.00 32.31 C ATOM 0 H LEU A 14 1.018 6.062 -18.669 1.00 2.21 H new ATOM 0 HA LEU A 14 2.935 7.593 -20.115 1.00 35.40 H new ATOM 0 HB2 LEU A 14 2.812 5.289 -18.385 1.00 54.55 H new ATOM 0 HB3 LEU A 14 3.746 4.870 -19.807 1.00 54.55 H new ATOM 0 HG LEU A 14 5.156 5.666 -17.963 1.00 0.31 H new ATOM 0 HD11 LEU A 14 6.454 7.328 -19.236 1.00 12.52 H new ATOM 0 HD12 LEU A 14 5.913 5.982 -20.267 1.00 12.52 H new ATOM 0 HD13 LEU A 14 5.077 7.552 -20.341 1.00 12.52 H new ATOM 0 HD21 LEU A 14 5.103 8.039 -17.299 1.00 32.31 H new ATOM 0 HD22 LEU A 14 3.672 8.291 -18.326 1.00 32.31 H new ATOM 0 HD23 LEU A 14 3.575 7.212 -16.914 1.00 32.31 H new ATOM 229 N ILE A 15 1.841 4.822 -21.572 1.00 3.11 N ATOM 230 CA ILE A 15 1.682 4.168 -22.865 1.00 34.04 C ATOM 231 C ILE A 15 0.824 5.009 -23.804 1.00 45.22 C ATOM 232 O ILE A 15 0.939 4.905 -25.025 1.00 22.31 O ATOM 233 CB ILE A 15 1.043 2.774 -22.715 1.00 45.33 C ATOM 234 CG1 ILE A 15 1.899 1.893 -21.803 1.00 32.12 C ATOM 235 CG2 ILE A 15 0.870 2.123 -24.079 1.00 35.40 C ATOM 236 CD1 ILE A 15 1.159 0.692 -21.256 1.00 51.10 C ATOM 0 H ILE A 15 1.491 4.283 -20.780 1.00 3.11 H new ATOM 0 HA ILE A 15 2.680 4.058 -23.289 1.00 34.04 H new ATOM 0 HB ILE A 15 0.059 2.887 -22.260 1.00 45.33 H new ATOM 0 HG12 ILE A 15 2.772 1.550 -22.358 1.00 32.12 H new ATOM 0 HG13 ILE A 15 2.266 2.494 -20.971 1.00 32.12 H new ATOM 0 HG21 ILE A 15 0.418 1.139 -23.958 1.00 35.40 H new ATOM 0 HG22 ILE A 15 0.225 2.745 -24.700 1.00 35.40 H new ATOM 0 HG23 ILE A 15 1.843 2.018 -24.558 1.00 35.40 H new ATOM 0 HD11 ILE A 15 1.827 0.113 -20.618 1.00 51.10 H new ATOM 0 HD12 ILE A 15 0.301 1.028 -20.673 1.00 51.10 H new ATOM 0 HD13 ILE A 15 0.815 0.069 -22.082 1.00 51.10 H new ATOM 248 N GLU A 16 -0.033 5.844 -23.226 1.00 12.31 N ATOM 249 CA GLU A 16 -0.909 6.705 -24.013 1.00 31.43 C ATOM 250 C GLU A 16 -0.098 7.602 -24.943 1.00 1.12 C ATOM 251 O GLU A 16 -0.116 7.428 -26.161 1.00 33.11 O ATOM 252 CB GLU A 16 -1.781 7.561 -23.092 1.00 21.01 C ATOM 253 CG GLU A 16 -2.869 8.328 -23.824 1.00 43.52 C ATOM 254 CD GLU A 16 -3.796 9.070 -22.881 1.00 5.13 C ATOM 255 OE1 GLU A 16 -3.322 9.518 -21.815 1.00 41.44 O ATOM 256 OE2 GLU A 16 -4.994 9.202 -23.207 1.00 4.03 O ATOM 0 H GLU A 16 -0.140 5.943 -22.216 1.00 12.31 H new ATOM 0 HA GLU A 16 -1.552 6.068 -24.621 1.00 31.43 H new ATOM 0 HB2 GLU A 16 -2.243 6.918 -22.342 1.00 21.01 H new ATOM 0 HB3 GLU A 16 -1.146 8.268 -22.558 1.00 21.01 H new ATOM 0 HG2 GLU A 16 -2.408 9.040 -24.509 1.00 43.52 H new ATOM 0 HG3 GLU A 16 -3.452 7.634 -24.430 1.00 43.52 H new ATOM 263 N GLN A 17 0.612 8.562 -24.359 1.00 30.14 N ATOM 264 CA GLN A 17 1.429 9.488 -25.135 1.00 35.52 C ATOM 265 C GLN A 17 2.394 8.732 -26.042 1.00 51.34 C ATOM 266 O GLN A 17 2.773 9.221 -27.107 1.00 13.31 O ATOM 267 CB GLN A 17 2.208 10.418 -24.203 1.00 74.15 C ATOM 268 CG GLN A 17 3.376 9.741 -23.505 1.00 34.31 C ATOM 269 CD GLN A 17 3.578 10.242 -22.089 1.00 25.45 C ATOM 270 OE1 GLN A 17 4.669 10.682 -21.724 1.00 20.24 O ATOM 271 NE2 GLN A 17 2.526 10.177 -21.281 1.00 41.42 N ATOM 0 H GLN A 17 0.638 8.719 -23.351 1.00 30.14 H new ATOM 0 HA GLN A 17 0.764 10.085 -25.759 1.00 35.52 H new ATOM 0 HB2 GLN A 17 2.581 11.266 -24.778 1.00 74.15 H new ATOM 0 HB3 GLN A 17 1.528 10.818 -23.451 1.00 74.15 H new ATOM 0 HG2 GLN A 17 3.208 8.664 -23.485 1.00 34.31 H new ATOM 0 HG3 GLN A 17 4.286 9.911 -24.080 1.00 34.31 H new ATOM 0 HE21 GLN A 17 1.641 9.805 -21.625 1.00 41.42 H new ATOM 0 HE22 GLN A 17 2.603 10.499 -20.316 1.00 41.42 H new ATOM 280 N PHE A 18 2.789 7.538 -25.614 1.00 71.13 N ATOM 281 CA PHE A 18 3.712 6.715 -26.388 1.00 14.22 C ATOM 282 C PHE A 18 3.073 6.269 -27.700 1.00 44.32 C ATOM 283 O PHE A 18 3.510 6.662 -28.782 1.00 45.53 O ATOM 284 CB PHE A 18 4.142 5.492 -25.575 1.00 53.13 C ATOM 285 CG PHE A 18 5.530 5.604 -25.014 1.00 22.45 C ATOM 286 CD1 PHE A 18 6.602 5.008 -25.658 1.00 45.41 C ATOM 287 CD2 PHE A 18 5.763 6.303 -23.840 1.00 51.24 C ATOM 288 CE1 PHE A 18 7.882 5.109 -25.144 1.00 54.41 C ATOM 289 CE2 PHE A 18 7.040 6.408 -23.322 1.00 33.02 C ATOM 290 CZ PHE A 18 8.100 5.809 -23.974 1.00 1.43 C ATOM 0 H PHE A 18 2.485 7.118 -24.736 1.00 71.13 H new ATOM 0 HA PHE A 18 4.591 7.317 -26.619 1.00 14.22 H new ATOM 0 HB2 PHE A 18 3.438 5.344 -24.756 1.00 53.13 H new ATOM 0 HB3 PHE A 18 4.085 4.606 -26.208 1.00 53.13 H new ATOM 0 HD1 PHE A 18 6.436 4.458 -26.572 1.00 45.41 H new ATOM 0 HD2 PHE A 18 4.937 6.771 -23.324 1.00 51.24 H new ATOM 0 HE1 PHE A 18 8.709 4.641 -25.657 1.00 54.41 H new ATOM 0 HE2 PHE A 18 7.209 6.958 -22.408 1.00 33.02 H new ATOM 0 HZ PHE A 18 9.098 5.888 -23.569 1.00 1.43 H new ATOM 300 N THR A 19 2.036 5.444 -27.597 1.00 11.34 N ATOM 301 CA THR A 19 1.338 4.943 -28.774 1.00 31.35 C ATOM 302 C THR A 19 0.779 6.087 -29.611 1.00 45.41 C ATOM 303 O THR A 19 0.633 5.966 -30.827 1.00 12.25 O ATOM 304 CB THR A 19 0.186 3.998 -28.383 1.00 72.21 C ATOM 305 OG1 THR A 19 -0.864 4.740 -27.753 1.00 31.25 O ATOM 306 CG2 THR A 19 0.676 2.906 -27.445 1.00 21.44 C ATOM 0 H THR A 19 1.661 5.109 -26.710 1.00 11.34 H new ATOM 0 HA THR A 19 2.069 4.390 -29.363 1.00 31.35 H new ATOM 0 HB THR A 19 -0.195 3.530 -29.291 1.00 72.21 H new ATOM 0 HG1 THR A 19 -0.485 5.519 -27.295 1.00 31.25 H new ATOM 0 HG21 THR A 19 -0.155 2.251 -27.183 1.00 21.44 H new ATOM 0 HG22 THR A 19 1.454 2.324 -27.939 1.00 21.44 H new ATOM 0 HG23 THR A 19 1.081 3.359 -26.540 1.00 21.44 H new