USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.425 X(o=-0.43,f=-0.75) USER MOD Single : A 19 THR OG1 : rot -26:sc= 0.169 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 2.217 2.007 -2.733 1.00 12.30 N ATOM 21 CA GLY A 2 2.082 3.362 -3.236 1.00 62.20 C ATOM 22 C GLY A 2 2.631 3.516 -4.640 1.00 64.14 C ATOM 23 O GLY A 2 2.222 4.412 -5.379 1.00 4.51 O ATOM 0 HA2 GLY A 2 1.030 3.646 -3.227 1.00 62.20 H new ATOM 0 HA3 GLY A 2 2.603 4.048 -2.568 1.00 62.20 H new ATOM 27 N ILE A 3 3.561 2.641 -5.010 1.00 0.43 N ATOM 28 CA ILE A 3 4.167 2.685 -6.335 1.00 1.34 C ATOM 29 C ILE A 3 3.608 1.586 -7.232 1.00 12.24 C ATOM 30 O ILE A 3 3.232 1.837 -8.377 1.00 51.30 O ATOM 31 CB ILE A 3 5.698 2.540 -6.258 1.00 44.53 C ATOM 32 CG1 ILE A 3 6.295 3.649 -5.388 1.00 34.53 C ATOM 33 CG2 ILE A 3 6.304 2.572 -7.654 1.00 13.43 C ATOM 34 CD1 ILE A 3 6.356 3.295 -3.918 1.00 41.12 C ATOM 0 H ILE A 3 3.911 1.893 -4.411 1.00 0.43 H new ATOM 0 HA ILE A 3 3.923 3.658 -6.762 1.00 1.34 H new ATOM 0 HB ILE A 3 5.934 1.579 -5.802 1.00 44.53 H new ATOM 0 HG12 ILE A 3 7.301 3.875 -5.741 1.00 34.53 H new ATOM 0 HG13 ILE A 3 5.702 4.555 -5.511 1.00 34.53 H new ATOM 0 HG21 ILE A 3 7.387 2.468 -7.583 1.00 13.43 H new ATOM 0 HG22 ILE A 3 5.899 1.751 -8.245 1.00 13.43 H new ATOM 0 HG23 ILE A 3 6.061 3.520 -8.135 1.00 13.43 H new ATOM 0 HD11 ILE A 3 6.790 4.126 -3.361 1.00 41.12 H new ATOM 0 HD12 ILE A 3 5.349 3.097 -3.549 1.00 41.12 H new ATOM 0 HD13 ILE A 3 6.973 2.407 -3.783 1.00 41.12 H new ATOM 46 N ILE A 4 3.554 0.368 -6.703 1.00 4.54 N ATOM 47 CA ILE A 4 3.038 -0.768 -7.455 1.00 20.55 C ATOM 48 C ILE A 4 1.517 -0.717 -7.554 1.00 43.43 C ATOM 49 O ILE A 4 0.927 -1.270 -8.481 1.00 53.24 O ATOM 50 CB ILE A 4 3.454 -2.105 -6.811 1.00 52.50 C ATOM 51 CG1 ILE A 4 4.978 -2.202 -6.726 1.00 64.23 C ATOM 52 CG2 ILE A 4 2.886 -3.273 -7.603 1.00 31.03 C ATOM 53 CD1 ILE A 4 5.548 -1.656 -5.436 1.00 20.12 C ATOM 0 H ILE A 4 3.861 0.143 -5.757 1.00 4.54 H new ATOM 0 HA ILE A 4 3.467 -0.706 -8.455 1.00 20.55 H new ATOM 0 HB ILE A 4 3.050 -2.147 -5.800 1.00 52.50 H new ATOM 0 HG12 ILE A 4 5.274 -3.246 -6.831 1.00 64.23 H new ATOM 0 HG13 ILE A 4 5.416 -1.661 -7.565 1.00 64.23 H new ATOM 0 HG21 ILE A 4 3.188 -4.210 -7.136 1.00 31.03 H new ATOM 0 HG22 ILE A 4 1.798 -3.209 -7.617 1.00 31.03 H new ATOM 0 HG23 ILE A 4 3.264 -3.238 -8.625 1.00 31.03 H new ATOM 0 HD11 ILE A 4 6.633 -1.758 -5.446 1.00 20.12 H new ATOM 0 HD12 ILE A 4 5.283 -0.603 -5.338 1.00 20.12 H new ATOM 0 HD13 ILE A 4 5.139 -2.213 -4.593 1.00 20.12 H new ATOM 65 N ALA A 5 0.889 -0.047 -6.594 1.00 3.54 N ATOM 66 CA ALA A 5 -0.563 0.081 -6.575 1.00 44.42 C ATOM 67 C ALA A 5 -1.023 1.240 -7.453 1.00 2.31 C ATOM 68 O ALA A 5 -2.153 1.253 -7.940 1.00 24.44 O ATOM 69 CB ALA A 5 -1.058 0.268 -5.149 1.00 2.13 C ATOM 0 H ALA A 5 1.363 0.416 -5.819 1.00 3.54 H new ATOM 0 HA ALA A 5 -0.989 -0.838 -6.978 1.00 44.42 H new ATOM 0 HB1 ALA A 5 -2.144 0.362 -5.150 1.00 2.13 H new ATOM 0 HB2 ALA A 5 -0.769 -0.594 -4.548 1.00 2.13 H new ATOM 0 HB3 ALA A 5 -0.616 1.170 -4.726 1.00 2.13 H new ATOM 75 N GLY A 6 -0.139 2.214 -7.651 1.00 14.23 N ATOM 76 CA GLY A 6 -0.474 3.365 -8.469 1.00 75.33 C ATOM 77 C GLY A 6 0.056 3.244 -9.884 1.00 74.22 C ATOM 78 O GLY A 6 -0.417 3.929 -10.792 1.00 32.32 O ATOM 0 H GLY A 6 0.803 2.226 -7.259 1.00 14.23 H new ATOM 0 HA2 GLY A 6 -1.557 3.483 -8.499 1.00 75.33 H new ATOM 0 HA3 GLY A 6 -0.068 4.265 -8.008 1.00 75.33 H new ATOM 82 N ILE A 7 1.041 2.372 -10.073 1.00 14.22 N ATOM 83 CA ILE A 7 1.635 2.165 -11.387 1.00 44.03 C ATOM 84 C ILE A 7 0.570 1.831 -12.426 1.00 63.21 C ATOM 85 O ILE A 7 0.697 2.190 -13.597 1.00 53.30 O ATOM 86 CB ILE A 7 2.682 1.035 -11.360 1.00 0.51 C ATOM 87 CG1 ILE A 7 3.387 0.931 -12.714 1.00 74.40 C ATOM 88 CG2 ILE A 7 2.025 -0.287 -10.995 1.00 35.11 C ATOM 89 CD1 ILE A 7 4.187 2.162 -13.076 1.00 15.40 C ATOM 0 H ILE A 7 1.444 1.798 -9.332 1.00 14.22 H new ATOM 0 HA ILE A 7 2.126 3.098 -11.661 1.00 44.03 H new ATOM 0 HB ILE A 7 3.428 1.269 -10.601 1.00 0.51 H new ATOM 0 HG12 ILE A 7 4.051 0.067 -12.703 1.00 74.40 H new ATOM 0 HG13 ILE A 7 2.642 0.751 -13.489 1.00 74.40 H new ATOM 0 HG21 ILE A 7 2.778 -1.075 -10.980 1.00 35.11 H new ATOM 0 HG22 ILE A 7 1.566 -0.205 -10.010 1.00 35.11 H new ATOM 0 HG23 ILE A 7 1.260 -0.529 -11.733 1.00 35.11 H new ATOM 0 HD11 ILE A 7 4.659 2.017 -14.048 1.00 15.40 H new ATOM 0 HD12 ILE A 7 3.525 3.027 -13.120 1.00 15.40 H new ATOM 0 HD13 ILE A 7 4.955 2.331 -12.322 1.00 15.40 H new ATOM 101 N ILE A 8 -0.479 1.143 -11.989 1.00 71.12 N ATOM 102 CA ILE A 8 -1.568 0.763 -12.881 1.00 1.02 C ATOM 103 C ILE A 8 -2.457 1.959 -13.203 1.00 14.02 C ATOM 104 O ILE A 8 -3.097 2.006 -14.254 1.00 2.51 O ATOM 105 CB ILE A 8 -2.432 -0.355 -12.269 1.00 72.42 C ATOM 106 CG1 ILE A 8 -3.159 0.155 -11.024 1.00 14.53 C ATOM 107 CG2 ILE A 8 -1.572 -1.563 -11.929 1.00 31.31 C ATOM 108 CD1 ILE A 8 -4.610 0.506 -11.272 1.00 42.21 C ATOM 0 H ILE A 8 -0.598 0.837 -11.023 1.00 71.12 H new ATOM 0 HA ILE A 8 -1.111 0.396 -13.800 1.00 1.02 H new ATOM 0 HB ILE A 8 -3.178 -0.659 -13.003 1.00 72.42 H new ATOM 0 HG12 ILE A 8 -3.106 -0.606 -10.245 1.00 14.53 H new ATOM 0 HG13 ILE A 8 -2.640 1.036 -10.646 1.00 14.53 H new ATOM 0 HG21 ILE A 8 -2.197 -2.345 -11.497 1.00 31.31 H new ATOM 0 HG22 ILE A 8 -1.096 -1.938 -12.835 1.00 31.31 H new ATOM 0 HG23 ILE A 8 -0.805 -1.273 -11.210 1.00 31.31 H new ATOM 0 HD11 ILE A 8 -5.062 0.860 -10.346 1.00 42.21 H new ATOM 0 HD12 ILE A 8 -4.671 1.289 -12.028 1.00 42.21 H new ATOM 0 HD13 ILE A 8 -5.144 -0.378 -11.621 1.00 42.21 H new ATOM 120 N LYS A 9 -2.492 2.926 -12.292 1.00 35.53 N ATOM 121 CA LYS A 9 -3.301 4.125 -12.478 1.00 63.34 C ATOM 122 C LYS A 9 -2.568 5.145 -13.343 1.00 50.34 C ATOM 123 O LYS A 9 -3.178 6.068 -13.884 1.00 72.21 O ATOM 124 CB LYS A 9 -3.650 4.745 -11.124 1.00 1.32 C ATOM 125 CG LYS A 9 -4.922 5.574 -11.145 1.00 13.54 C ATOM 126 CD LYS A 9 -4.963 6.563 -9.991 1.00 63.31 C ATOM 127 CE LYS A 9 -4.253 7.861 -10.344 1.00 25.30 C ATOM 128 NZ LYS A 9 -4.641 8.971 -9.431 1.00 4.21 N ATOM 0 H LYS A 9 -1.969 2.903 -11.417 1.00 35.53 H new ATOM 0 HA LYS A 9 -4.222 3.838 -12.986 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -3.757 3.950 -10.386 1.00 1.32 H new ATOM 0 HB3 LYS A 9 -2.822 5.374 -10.797 1.00 1.32 H new ATOM 0 HG2 LYS A 9 -4.990 6.113 -12.090 1.00 13.54 H new ATOM 0 HG3 LYS A 9 -5.788 4.914 -11.091 1.00 13.54 H new ATOM 0 HD2 LYS A 9 -6.000 6.774 -9.728 1.00 63.31 H new ATOM 0 HD3 LYS A 9 -4.495 6.118 -9.113 1.00 63.31 H new ATOM 0 HE2 LYS A 9 -3.175 7.710 -10.295 1.00 25.30 H new ATOM 0 HE3 LYS A 9 -4.490 8.137 -11.372 1.00 25.30 H new ATOM 0 HZ1 LYS A 9 -4.136 9.838 -9.704 1.00 4.21 H new ATOM 0 HZ2 LYS A 9 -5.666 9.132 -9.497 1.00 4.21 H new ATOM 0 HZ3 LYS A 9 -4.392 8.719 -8.453 1.00 4.21 H new ATOM 142 N VAL A 10 -1.256 4.973 -13.471 1.00 51.21 N ATOM 143 CA VAL A 10 -0.441 5.878 -14.273 1.00 22.22 C ATOM 144 C VAL A 10 -0.046 5.234 -15.597 1.00 51.22 C ATOM 145 O VAL A 10 0.238 5.927 -16.575 1.00 21.31 O ATOM 146 CB VAL A 10 0.835 6.300 -13.520 1.00 14.34 C ATOM 147 CG1 VAL A 10 1.663 7.255 -14.366 1.00 21.22 C ATOM 148 CG2 VAL A 10 0.479 6.932 -12.182 1.00 55.24 C ATOM 0 H VAL A 10 -0.735 4.215 -13.030 1.00 51.21 H new ATOM 0 HA VAL A 10 -1.048 6.762 -14.469 1.00 22.22 H new ATOM 0 HB VAL A 10 1.434 5.410 -13.328 1.00 14.34 H new ATOM 0 HG11 VAL A 10 2.560 7.542 -13.818 1.00 21.22 H new ATOM 0 HG12 VAL A 10 1.948 6.763 -15.296 1.00 21.22 H new ATOM 0 HG13 VAL A 10 1.075 8.145 -14.591 1.00 21.22 H new ATOM 0 HG21 VAL A 10 1.392 7.224 -11.663 1.00 55.24 H new ATOM 0 HG22 VAL A 10 -0.141 7.813 -12.349 1.00 55.24 H new ATOM 0 HG23 VAL A 10 -0.069 6.212 -11.574 1.00 55.24 H new ATOM 158 N ILE A 11 -0.031 3.906 -15.622 1.00 31.22 N ATOM 159 CA ILE A 11 0.327 3.169 -16.827 1.00 63.41 C ATOM 160 C ILE A 11 -0.487 3.644 -18.025 1.00 54.41 C ATOM 161 O ILE A 11 -0.024 3.593 -19.165 1.00 14.52 O ATOM 162 CB ILE A 11 0.115 1.654 -16.645 1.00 13.22 C ATOM 163 CG1 ILE A 11 0.716 0.887 -17.824 1.00 54.15 C ATOM 164 CG2 ILE A 11 -1.367 1.341 -16.502 1.00 32.22 C ATOM 165 CD1 ILE A 11 1.166 -0.512 -17.469 1.00 22.43 C ATOM 0 H ILE A 11 -0.263 3.318 -14.821 1.00 31.22 H new ATOM 0 HA ILE A 11 1.384 3.360 -17.010 1.00 63.41 H new ATOM 0 HB ILE A 11 0.623 1.337 -15.734 1.00 13.22 H new ATOM 0 HG12 ILE A 11 -0.022 0.830 -18.624 1.00 54.15 H new ATOM 0 HG13 ILE A 11 1.567 1.445 -18.214 1.00 54.15 H new ATOM 0 HG21 ILE A 11 -1.501 0.267 -16.374 1.00 32.22 H new ATOM 0 HG22 ILE A 11 -1.767 1.863 -15.632 1.00 32.22 H new ATOM 0 HG23 ILE A 11 -1.896 1.669 -17.397 1.00 32.22 H new ATOM 0 HD11 ILE A 11 1.581 -0.996 -18.353 1.00 22.43 H new ATOM 0 HD12 ILE A 11 1.928 -0.463 -16.691 1.00 22.43 H new ATOM 0 HD13 ILE A 11 0.314 -1.087 -17.107 1.00 22.43 H new ATOM 177 N LYS A 12 -1.704 4.109 -17.760 1.00 24.04 N ATOM 178 CA LYS A 12 -2.584 4.598 -18.814 1.00 65.24 C ATOM 179 C LYS A 12 -2.140 5.975 -19.298 1.00 71.34 C ATOM 180 O LYS A 12 -1.833 6.160 -20.476 1.00 25.12 O ATOM 181 CB LYS A 12 -4.028 4.663 -18.313 1.00 21.52 C ATOM 182 CG LYS A 12 -4.862 3.454 -18.702 1.00 24.01 C ATOM 183 CD LYS A 12 -5.874 3.105 -17.624 1.00 20.50 C ATOM 184 CE LYS A 12 -7.105 2.432 -18.212 1.00 50.44 C ATOM 185 NZ LYS A 12 -8.046 1.974 -17.153 1.00 53.13 N ATOM 0 H LYS A 12 -2.103 4.157 -16.823 1.00 24.04 H new ATOM 0 HA LYS A 12 -2.528 3.902 -19.651 1.00 65.24 H new ATOM 0 HB2 LYS A 12 -4.023 4.756 -17.227 1.00 21.52 H new ATOM 0 HB3 LYS A 12 -4.501 5.562 -18.708 1.00 21.52 H new ATOM 0 HG2 LYS A 12 -5.382 3.655 -19.639 1.00 24.01 H new ATOM 0 HG3 LYS A 12 -4.207 2.600 -18.878 1.00 24.01 H new ATOM 0 HD2 LYS A 12 -5.412 2.444 -16.890 1.00 20.50 H new ATOM 0 HD3 LYS A 12 -6.171 4.011 -17.095 1.00 20.50 H new ATOM 0 HE2 LYS A 12 -7.617 3.128 -18.876 1.00 50.44 H new ATOM 0 HE3 LYS A 12 -6.798 1.580 -18.818 1.00 50.44 H new ATOM 0 HZ1 LYS A 12 -8.872 1.521 -17.594 1.00 53.13 H new ATOM 0 HZ2 LYS A 12 -7.566 1.290 -16.534 1.00 53.13 H new ATOM 0 HZ3 LYS A 12 -8.359 2.790 -16.590 1.00 53.13 H new ATOM 199 N SER A 13 -2.108 6.937 -18.382 1.00 54.11 N ATOM 200 CA SER A 13 -1.705 8.298 -18.716 1.00 65.24 C ATOM 201 C SER A 13 -0.308 8.315 -19.330 1.00 22.30 C ATOM 202 O SER A 13 0.014 9.179 -20.147 1.00 20.32 O ATOM 203 CB SER A 13 -1.737 9.183 -17.469 1.00 63.00 C ATOM 204 OG SER A 13 -3.059 9.325 -16.979 1.00 4.15 O ATOM 0 H SER A 13 -2.356 6.799 -17.402 1.00 54.11 H new ATOM 0 HA SER A 13 -2.410 8.690 -19.449 1.00 65.24 H new ATOM 0 HB2 SER A 13 -1.103 8.750 -16.695 1.00 63.00 H new ATOM 0 HB3 SER A 13 -1.326 10.164 -17.705 1.00 63.00 H new ATOM 0 HG SER A 13 -3.053 9.894 -16.181 1.00 4.15 H new ATOM 210 N LEU A 14 0.518 7.354 -18.931 1.00 4.14 N ATOM 211 CA LEU A 14 1.882 7.257 -19.440 1.00 72.23 C ATOM 212 C LEU A 14 1.887 6.821 -20.902 1.00 30.10 C ATOM 213 O LEU A 14 2.389 7.535 -21.771 1.00 34.11 O ATOM 214 CB LEU A 14 2.693 6.269 -18.599 1.00 15.51 C ATOM 215 CG LEU A 14 4.151 6.073 -19.014 1.00 40.40 C ATOM 216 CD1 LEU A 14 4.909 7.390 -18.940 1.00 32.14 C ATOM 217 CD2 LEU A 14 4.818 5.022 -18.139 1.00 72.12 C ATOM 0 H LEU A 14 0.267 6.631 -18.257 1.00 4.14 H new ATOM 0 HA LEU A 14 2.340 8.244 -19.372 1.00 72.23 H new ATOM 0 HB2 LEU A 14 2.673 6.604 -17.562 1.00 15.51 H new ATOM 0 HB3 LEU A 14 2.194 5.301 -18.631 1.00 15.51 H new ATOM 0 HG LEU A 14 4.171 5.723 -20.046 1.00 40.40 H new ATOM 0 HD11 LEU A 14 5.945 7.231 -19.239 1.00 32.14 H new ATOM 0 HD12 LEU A 14 4.445 8.115 -19.609 1.00 32.14 H new ATOM 0 HD13 LEU A 14 4.880 7.769 -17.919 1.00 32.14 H new ATOM 0 HD21 LEU A 14 5.855 4.896 -18.449 1.00 72.12 H new ATOM 0 HD22 LEU A 14 4.787 5.342 -17.098 1.00 72.12 H new ATOM 0 HD23 LEU A 14 4.290 4.074 -18.243 1.00 72.12 H new ATOM 229 N ILE A 15 1.324 5.647 -21.166 1.00 22.53 N ATOM 230 CA ILE A 15 1.261 5.118 -22.523 1.00 22.35 C ATOM 231 C ILE A 15 0.495 6.060 -23.445 1.00 33.23 C ATOM 232 O ILE A 15 0.723 6.082 -24.654 1.00 20.14 O ATOM 233 CB ILE A 15 0.594 3.730 -22.555 1.00 62.15 C ATOM 234 CG1 ILE A 15 1.360 2.751 -21.663 1.00 71.33 C ATOM 235 CG2 ILE A 15 0.524 3.210 -23.983 1.00 72.15 C ATOM 236 CD1 ILE A 15 0.574 1.505 -21.320 1.00 33.13 C ATOM 0 H ILE A 15 0.905 5.044 -20.458 1.00 22.53 H new ATOM 0 HA ILE A 15 2.289 5.026 -22.875 1.00 22.35 H new ATOM 0 HB ILE A 15 -0.422 3.822 -22.172 1.00 62.15 H new ATOM 0 HG12 ILE A 15 2.284 2.462 -22.164 1.00 71.33 H new ATOM 0 HG13 ILE A 15 1.643 3.258 -20.740 1.00 71.33 H new ATOM 0 HG21 ILE A 15 0.050 2.228 -23.990 1.00 72.15 H new ATOM 0 HG22 ILE A 15 -0.060 3.899 -24.593 1.00 72.15 H new ATOM 0 HG23 ILE A 15 1.532 3.129 -24.391 1.00 72.15 H new ATOM 0 HD11 ILE A 15 1.178 0.857 -20.686 1.00 33.13 H new ATOM 0 HD12 ILE A 15 -0.337 1.784 -20.791 1.00 33.13 H new ATOM 0 HD13 ILE A 15 0.313 0.975 -22.236 1.00 33.13 H new ATOM 248 N GLU A 16 -0.414 6.838 -22.865 1.00 20.55 N ATOM 249 CA GLU A 16 -1.213 7.783 -23.635 1.00 74.20 C ATOM 250 C GLU A 16 -0.320 8.727 -24.434 1.00 25.11 C ATOM 251 O GLU A 16 -0.239 8.633 -25.658 1.00 41.13 O ATOM 252 CB GLU A 16 -2.125 8.589 -22.707 1.00 70.14 C ATOM 253 CG GLU A 16 -3.055 9.539 -23.443 1.00 31.10 C ATOM 254 CD GLU A 16 -2.398 10.867 -23.764 1.00 2.22 C ATOM 255 OE1 GLU A 16 -1.740 11.435 -22.866 1.00 71.25 O ATOM 256 OE2 GLU A 16 -2.541 11.339 -24.911 1.00 21.01 O ATOM 0 H GLU A 16 -0.615 6.832 -21.865 1.00 20.55 H new ATOM 0 HA GLU A 16 -1.828 7.215 -24.333 1.00 74.20 H new ATOM 0 HB2 GLU A 16 -2.722 7.900 -22.109 1.00 70.14 H new ATOM 0 HB3 GLU A 16 -1.509 9.161 -22.013 1.00 70.14 H new ATOM 0 HG2 GLU A 16 -3.389 9.070 -24.369 1.00 31.10 H new ATOM 0 HG3 GLU A 16 -3.943 9.715 -22.836 1.00 31.10 H new ATOM 263 N GLN A 17 0.349 9.636 -23.731 1.00 71.31 N ATOM 264 CA GLN A 17 1.236 10.598 -24.375 1.00 33.43 C ATOM 265 C GLN A 17 2.238 9.892 -25.282 1.00 73.24 C ATOM 266 O GLN A 17 2.677 10.447 -26.289 1.00 44.33 O ATOM 267 CB GLN A 17 1.977 11.424 -23.322 1.00 31.40 C ATOM 268 CG GLN A 17 3.084 10.657 -22.616 1.00 51.21 C ATOM 269 CD GLN A 17 4.446 10.895 -23.238 1.00 20.25 C ATOM 270 OE1 GLN A 17 5.069 9.974 -23.768 1.00 15.05 O ATOM 271 NE2 GLN A 17 4.917 12.135 -23.176 1.00 20.21 N ATOM 0 H GLN A 17 0.294 9.726 -22.717 1.00 71.31 H new ATOM 0 HA GLN A 17 0.627 11.264 -24.986 1.00 33.43 H new ATOM 0 HB2 GLN A 17 2.404 12.306 -23.799 1.00 31.40 H new ATOM 0 HB3 GLN A 17 1.261 11.778 -22.580 1.00 31.40 H new ATOM 0 HG2 GLN A 17 3.112 10.950 -21.566 1.00 51.21 H new ATOM 0 HG3 GLN A 17 2.857 9.591 -22.644 1.00 51.21 H new ATOM 0 HE21 GLN A 17 4.367 12.868 -22.727 1.00 20.21 H new ATOM 0 HE22 GLN A 17 5.829 12.355 -23.577 1.00 20.21 H new ATOM 280 N PHE A 18 2.595 8.664 -24.919 1.00 41.52 N ATOM 281 CA PHE A 18 3.547 7.883 -25.700 1.00 73.22 C ATOM 282 C PHE A 18 2.980 7.556 -27.079 1.00 23.12 C ATOM 283 O PHE A 18 3.600 7.846 -28.103 1.00 31.01 O ATOM 284 CB PHE A 18 3.903 6.590 -24.963 1.00 45.14 C ATOM 285 CG PHE A 18 5.273 6.610 -24.347 1.00 30.20 C ATOM 286 CD1 PHE A 18 6.402 6.421 -25.128 1.00 74.11 C ATOM 287 CD2 PHE A 18 5.432 6.817 -22.986 1.00 74.21 C ATOM 288 CE1 PHE A 18 7.663 6.439 -24.564 1.00 64.11 C ATOM 289 CE2 PHE A 18 6.691 6.836 -22.417 1.00 13.24 C ATOM 290 CZ PHE A 18 7.808 6.646 -23.206 1.00 71.23 C ATOM 0 H PHE A 18 2.239 8.189 -24.089 1.00 41.52 H new ATOM 0 HA PHE A 18 4.450 8.480 -25.830 1.00 73.22 H new ATOM 0 HB2 PHE A 18 3.164 6.411 -24.182 1.00 45.14 H new ATOM 0 HB3 PHE A 18 3.839 5.754 -25.660 1.00 45.14 H new ATOM 0 HD1 PHE A 18 6.295 6.258 -26.190 1.00 74.11 H new ATOM 0 HD2 PHE A 18 4.562 6.965 -22.363 1.00 74.21 H new ATOM 0 HE1 PHE A 18 8.535 6.291 -25.184 1.00 64.11 H new ATOM 0 HE2 PHE A 18 6.801 6.999 -21.355 1.00 13.24 H new ATOM 0 HZ PHE A 18 8.793 6.659 -22.763 1.00 71.23 H new ATOM 300 N THR A 19 1.798 6.949 -27.098 1.00 15.15 N ATOM 301 CA THR A 19 1.147 6.581 -28.349 1.00 22.44 C ATOM 302 C THR A 19 0.561 7.804 -29.045 1.00 23.42 C ATOM 303 O THR A 19 0.550 8.901 -28.488 1.00 62.24 O ATOM 304 CB THR A 19 0.026 5.550 -28.117 1.00 22.22 C ATOM 305 OG1 THR A 19 -1.068 6.163 -27.427 1.00 55.41 O ATOM 306 CG2 THR A 19 0.539 4.365 -27.312 1.00 73.34 C ATOM 0 H THR A 19 1.271 6.702 -26.260 1.00 15.15 H new ATOM 0 HA THR A 19 1.913 6.137 -28.985 1.00 22.44 H new ATOM 0 HB THR A 19 -0.313 5.190 -29.088 1.00 22.22 H new ATOM 0 HG1 THR A 19 -0.739 6.919 -26.898 1.00 55.41 H new ATOM 0 HG21 THR A 19 -0.270 3.650 -27.161 1.00 73.34 H new ATOM 0 HG22 THR A 19 1.353 3.883 -27.853 1.00 73.34 H new ATOM 0 HG23 THR A 19 0.902 4.712 -26.345 1.00 73.34 H new