USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (9 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 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.0254 (180deg=-0.273) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.21 K(o=-1.2,f=-1.9) USER MOD Single : A 19 THR OG1 : rot 32:sc= 0.879 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 4.886 -0.819 -1.643 1.00 13.40 N HETATM 2 CN FME A 1 5.867 -0.418 -0.750 1.00 54.21 C HETATM 3 O1 FME A 1 5.759 0.533 -0.012 1.00 22.34 O HETATM 4 CA FME A 1 3.553 -0.188 -1.488 1.00 54.44 C HETATM 5 CB FME A 1 2.879 -0.574 -0.151 1.00 63.44 C HETATM 6 CG FME A 1 2.384 -2.031 -0.080 1.00 71.22 C HETATM 7 SD FME A 1 0.882 -2.196 -1.103 1.00 35.01 S HETATM 8 CE FME A 1 1.206 -3.856 -1.762 1.00 44.53 C HETATM 9 C FME A 1 3.561 1.310 -1.792 1.00 64.23 C HETATM 10 O FME A 1 4.602 1.915 -2.044 1.00 44.13 O HETATM 0 HG3 FME A 1 3.159 -2.710 -0.436 1.00 71.22 H new HETATM 0 HG2 FME A 1 2.169 -2.306 0.953 1.00 71.22 H new HETATM 0 HE3 FME A 1 0.391 -4.150 -2.423 1.00 44.53 H new HETATM 0 HE2 FME A 1 2.142 -3.849 -2.320 1.00 44.53 H new HETATM 0 HE1 FME A 1 1.280 -4.566 -0.939 1.00 44.53 H new HETATM 0 HCN FME A 1 6.791 -0.995 -0.711 1.00 54.21 H new HETATM 0 HB3 FME A 1 3.587 -0.405 0.660 1.00 63.44 H new HETATM 0 HB2 FME A 1 2.033 0.092 0.020 1.00 63.44 H new HETATM 0 HA FME A 1 2.909 -0.608 -2.260 1.00 54.44 H new HETATM 0 H FME A 1 5.071 -1.512 -2.369 1.00 13.40 H new ATOM 20 N GLY A 2 2.373 1.905 -1.740 1.00 24.32 N ATOM 21 CA GLY A 2 2.246 3.330 -1.983 1.00 71.31 C ATOM 22 C GLY A 2 2.270 3.670 -3.460 1.00 1.10 C ATOM 23 O GLY A 2 1.331 4.274 -3.980 1.00 23.11 O ATOM 0 H GLY A 2 1.497 1.426 -1.534 1.00 24.32 H new ATOM 0 HA2 GLY A 2 1.314 3.688 -1.546 1.00 71.31 H new ATOM 0 HA3 GLY A 2 3.057 3.855 -1.479 1.00 71.31 H new ATOM 27 N ILE A 3 3.346 3.284 -4.137 1.00 3.01 N ATOM 28 CA ILE A 3 3.489 3.553 -5.562 1.00 74.24 C ATOM 29 C ILE A 3 2.902 2.419 -6.397 1.00 25.02 C ATOM 30 O ILE A 3 2.505 2.621 -7.545 1.00 10.04 O ATOM 31 CB ILE A 3 4.965 3.752 -5.953 1.00 10.40 C ATOM 32 CG1 ILE A 3 5.629 4.767 -5.020 1.00 25.53 C ATOM 33 CG2 ILE A 3 5.073 4.207 -7.401 1.00 30.21 C ATOM 34 CD1 ILE A 3 4.946 6.116 -5.009 1.00 20.02 C ATOM 0 H ILE A 3 4.132 2.784 -3.721 1.00 3.01 H new ATOM 0 HA ILE A 3 2.941 4.473 -5.766 1.00 74.24 H new ATOM 0 HB ILE A 3 5.484 2.799 -5.852 1.00 10.40 H new ATOM 0 HG12 ILE A 3 5.638 4.365 -4.007 1.00 25.53 H new ATOM 0 HG13 ILE A 3 6.669 4.898 -5.320 1.00 25.53 H new ATOM 0 HG21 ILE A 3 6.122 4.343 -7.662 1.00 30.21 H new ATOM 0 HG22 ILE A 3 4.632 3.453 -8.053 1.00 30.21 H new ATOM 0 HG23 ILE A 3 4.542 5.151 -7.526 1.00 30.21 H new ATOM 0 HD11 ILE A 3 5.471 6.784 -4.326 1.00 20.02 H new ATOM 0 HD12 ILE A 3 4.961 6.539 -6.013 1.00 20.02 H new ATOM 0 HD13 ILE A 3 3.914 5.998 -4.680 1.00 20.02 H new ATOM 46 N ILE A 4 2.850 1.227 -5.812 1.00 5.12 N ATOM 47 CA ILE A 4 2.310 0.062 -6.500 1.00 71.34 C ATOM 48 C ILE A 4 0.810 0.209 -6.736 1.00 24.23 C ATOM 49 O ILE A 4 0.253 -0.399 -7.649 1.00 34.12 O ATOM 50 CB ILE A 4 2.569 -1.232 -5.706 1.00 70.00 C ATOM 51 CG1 ILE A 4 4.061 -1.379 -5.402 1.00 22.24 C ATOM 52 CG2 ILE A 4 2.059 -2.439 -6.479 1.00 31.23 C ATOM 53 CD1 ILE A 4 4.927 -1.447 -6.640 1.00 73.43 C ATOM 0 H ILE A 4 3.175 1.043 -4.863 1.00 5.12 H new ATOM 0 HA ILE A 4 2.822 -0.002 -7.460 1.00 71.34 H new ATOM 0 HB ILE A 4 2.028 -1.176 -4.761 1.00 70.00 H new ATOM 0 HG12 ILE A 4 4.383 -0.537 -4.789 1.00 22.24 H new ATOM 0 HG13 ILE A 4 4.216 -2.281 -4.811 1.00 22.24 H new ATOM 0 HG21 ILE A 4 2.249 -3.346 -5.905 1.00 31.23 H new ATOM 0 HG22 ILE A 4 0.987 -2.336 -6.649 1.00 31.23 H new ATOM 0 HG23 ILE A 4 2.574 -2.502 -7.437 1.00 31.23 H new ATOM 0 HD11 ILE A 4 5.972 -1.551 -6.348 1.00 73.43 H new ATOM 0 HD12 ILE A 4 4.632 -2.305 -7.244 1.00 73.43 H new ATOM 0 HD13 ILE A 4 4.802 -0.534 -7.222 1.00 73.43 H new ATOM 65 N ALA A 5 0.164 1.021 -5.907 1.00 12.55 N ATOM 66 CA ALA A 5 -1.270 1.252 -6.027 1.00 35.15 C ATOM 67 C ALA A 5 -1.569 2.327 -7.066 1.00 3.21 C ATOM 68 O ALA A 5 -2.655 2.362 -7.643 1.00 4.40 O ATOM 69 CB ALA A 5 -1.857 1.642 -4.678 1.00 31.32 C ATOM 0 H ALA A 5 0.611 1.530 -5.145 1.00 12.55 H new ATOM 0 HA ALA A 5 -1.735 0.324 -6.359 1.00 35.15 H new ATOM 0 HB1 ALA A 5 -2.929 1.811 -4.783 1.00 31.32 H new ATOM 0 HB2 ALA A 5 -1.685 0.840 -3.961 1.00 31.32 H new ATOM 0 HB3 ALA A 5 -1.378 2.555 -4.323 1.00 31.32 H new ATOM 75 N GLY A 6 -0.597 3.204 -7.299 1.00 43.14 N ATOM 76 CA GLY A 6 -0.776 4.269 -8.269 1.00 4.12 C ATOM 77 C GLY A 6 -0.167 3.935 -9.616 1.00 73.23 C ATOM 78 O GLY A 6 -0.516 4.541 -10.630 1.00 34.12 O ATOM 0 H GLY A 6 0.311 3.196 -6.834 1.00 43.14 H new ATOM 0 HA2 GLY A 6 -1.841 4.467 -8.394 1.00 4.12 H new ATOM 0 HA3 GLY A 6 -0.324 5.184 -7.886 1.00 4.12 H new ATOM 82 N ILE A 7 0.746 2.969 -9.628 1.00 54.44 N ATOM 83 CA ILE A 7 1.404 2.557 -10.862 1.00 32.33 C ATOM 84 C ILE A 7 0.383 2.181 -11.931 1.00 1.05 C ATOM 85 O ILE A 7 0.628 2.354 -13.125 1.00 12.42 O ATOM 86 CB ILE A 7 2.345 1.361 -10.624 1.00 45.34 C ATOM 87 CG1 ILE A 7 3.145 1.054 -11.892 1.00 41.42 C ATOM 88 CG2 ILE A 7 1.551 0.141 -10.184 1.00 63.31 C ATOM 89 CD1 ILE A 7 4.011 2.206 -12.354 1.00 30.40 C ATOM 0 H ILE A 7 1.046 2.458 -8.798 1.00 54.44 H new ATOM 0 HA ILE A 7 1.990 3.409 -11.207 1.00 32.33 H new ATOM 0 HB ILE A 7 3.044 1.620 -9.829 1.00 45.34 H new ATOM 0 HG12 ILE A 7 3.777 0.184 -11.712 1.00 41.42 H new ATOM 0 HG13 ILE A 7 2.454 0.786 -12.692 1.00 41.42 H new ATOM 0 HG21 ILE A 7 2.230 -0.695 -10.020 1.00 63.31 H new ATOM 0 HG22 ILE A 7 1.022 0.366 -9.258 1.00 63.31 H new ATOM 0 HG23 ILE A 7 0.831 -0.123 -10.958 1.00 63.31 H new ATOM 0 HD11 ILE A 7 4.549 1.917 -13.257 1.00 30.40 H new ATOM 0 HD12 ILE A 7 3.383 3.071 -12.567 1.00 30.40 H new ATOM 0 HD13 ILE A 7 4.726 2.460 -11.571 1.00 30.40 H new ATOM 101 N ILE A 8 -0.762 1.668 -11.493 1.00 64.40 N ATOM 102 CA ILE A 8 -1.821 1.270 -12.412 1.00 42.42 C ATOM 103 C ILE A 8 -2.546 2.488 -12.975 1.00 1.33 C ATOM 104 O ILE A 8 -3.089 2.447 -14.079 1.00 30.51 O ATOM 105 CB ILE A 8 -2.846 0.349 -11.726 1.00 22.45 C ATOM 106 CG1 ILE A 8 -3.598 1.111 -10.632 1.00 64.43 C ATOM 107 CG2 ILE A 8 -2.152 -0.875 -11.145 1.00 14.22 C ATOM 108 CD1 ILE A 8 -4.651 0.281 -9.932 1.00 61.44 C ATOM 0 H ILE A 8 -0.980 1.518 -10.508 1.00 64.40 H new ATOM 0 HA ILE A 8 -1.343 0.725 -13.226 1.00 42.42 H new ATOM 0 HB ILE A 8 -3.568 0.015 -12.471 1.00 22.45 H new ATOM 0 HG12 ILE A 8 -2.882 1.472 -9.894 1.00 64.43 H new ATOM 0 HG13 ILE A 8 -4.072 1.989 -11.072 1.00 64.43 H new ATOM 0 HG21 ILE A 8 -2.889 -1.517 -10.663 1.00 14.22 H new ATOM 0 HG22 ILE A 8 -1.658 -1.427 -11.945 1.00 14.22 H new ATOM 0 HG23 ILE A 8 -1.411 -0.559 -10.411 1.00 14.22 H new ATOM 0 HD11 ILE A 8 -5.143 0.885 -9.170 1.00 61.44 H new ATOM 0 HD12 ILE A 8 -5.389 -0.058 -10.659 1.00 61.44 H new ATOM 0 HD13 ILE A 8 -4.181 -0.583 -9.462 1.00 61.44 H new ATOM 120 N LYS A 9 -2.549 3.574 -12.209 1.00 33.13 N ATOM 121 CA LYS A 9 -3.204 4.806 -12.630 1.00 55.43 C ATOM 122 C LYS A 9 -2.311 5.601 -13.577 1.00 41.03 C ATOM 123 O LYS A 9 -2.782 6.478 -14.302 1.00 3.25 O ATOM 124 CB LYS A 9 -3.562 5.661 -11.412 1.00 61.20 C ATOM 125 CG LYS A 9 -4.738 6.593 -11.647 1.00 21.12 C ATOM 126 CD LYS A 9 -4.678 7.807 -10.735 1.00 44.23 C ATOM 127 CE LYS A 9 -5.429 7.566 -9.435 1.00 54.23 C ATOM 128 NZ LYS A 9 -5.627 8.827 -8.667 1.00 74.42 N ATOM 0 H LYS A 9 -2.104 3.625 -11.292 1.00 33.13 H new ATOM 0 HA LYS A 9 -4.118 4.538 -13.159 1.00 55.43 H new ATOM 0 HB2 LYS A 9 -3.792 5.005 -10.573 1.00 61.20 H new ATOM 0 HB3 LYS A 9 -2.692 6.252 -11.125 1.00 61.20 H new ATOM 0 HG2 LYS A 9 -4.743 6.918 -12.687 1.00 21.12 H new ATOM 0 HG3 LYS A 9 -5.670 6.054 -11.476 1.00 21.12 H new ATOM 0 HD2 LYS A 9 -3.638 8.048 -10.516 1.00 44.23 H new ATOM 0 HD3 LYS A 9 -5.104 8.670 -11.248 1.00 44.23 H new ATOM 0 HE2 LYS A 9 -6.398 7.118 -9.653 1.00 54.23 H new ATOM 0 HE3 LYS A 9 -4.878 6.851 -8.824 1.00 54.23 H new ATOM 0 HZ1 LYS A 9 -6.143 8.621 -7.788 1.00 74.42 H new ATOM 0 HZ2 LYS A 9 -4.702 9.242 -8.437 1.00 74.42 H new ATOM 0 HZ3 LYS A 9 -6.175 9.500 -9.240 1.00 74.42 H new ATOM 142 N VAL A 10 -1.019 5.287 -13.568 1.00 12.43 N ATOM 143 CA VAL A 10 -0.060 5.970 -14.428 1.00 12.43 C ATOM 144 C VAL A 10 0.264 5.135 -15.661 1.00 42.11 C ATOM 145 O VAL A 10 0.361 5.660 -16.771 1.00 13.12 O ATOM 146 CB VAL A 10 1.246 6.282 -13.674 1.00 45.54 C ATOM 147 CG1 VAL A 10 2.237 6.985 -14.591 1.00 33.13 C ATOM 148 CG2 VAL A 10 0.961 7.124 -12.439 1.00 61.44 C ATOM 0 H VAL A 10 -0.613 4.564 -12.974 1.00 12.43 H new ATOM 0 HA VAL A 10 -0.524 6.906 -14.739 1.00 12.43 H new ATOM 0 HB VAL A 10 1.691 5.341 -13.349 1.00 45.54 H new ATOM 0 HG11 VAL A 10 3.154 7.198 -14.041 1.00 33.13 H new ATOM 0 HG12 VAL A 10 2.465 6.342 -15.442 1.00 33.13 H new ATOM 0 HG13 VAL A 10 1.803 7.919 -14.948 1.00 33.13 H new ATOM 0 HG21 VAL A 10 1.895 7.335 -11.919 1.00 61.44 H new ATOM 0 HG22 VAL A 10 0.493 8.062 -12.738 1.00 61.44 H new ATOM 0 HG23 VAL A 10 0.290 6.579 -11.774 1.00 61.44 H new ATOM 158 N ILE A 11 0.431 3.832 -15.460 1.00 11.45 N ATOM 159 CA ILE A 11 0.743 2.924 -16.556 1.00 11.01 C ATOM 160 C ILE A 11 -0.243 3.093 -17.707 1.00 61.21 C ATOM 161 O ILE A 11 0.103 2.887 -18.871 1.00 33.44 O ATOM 162 CB ILE A 11 0.727 1.455 -16.092 1.00 54.52 C ATOM 163 CG1 ILE A 11 1.287 0.546 -17.188 1.00 33.24 C ATOM 164 CG2 ILE A 11 -0.686 1.034 -15.717 1.00 53.11 C ATOM 165 CD1 ILE A 11 2.765 0.742 -17.438 1.00 65.33 C ATOM 0 H ILE A 11 0.355 3.382 -14.548 1.00 11.45 H new ATOM 0 HA ILE A 11 1.746 3.177 -16.900 1.00 11.01 H new ATOM 0 HB ILE A 11 1.359 1.360 -15.209 1.00 54.52 H new ATOM 0 HG12 ILE A 11 1.108 -0.494 -16.913 1.00 33.24 H new ATOM 0 HG13 ILE A 11 0.743 0.729 -18.114 1.00 33.24 H new ATOM 0 HG21 ILE A 11 -0.681 -0.006 -15.391 1.00 53.11 H new ATOM 0 HG22 ILE A 11 -1.051 1.666 -14.908 1.00 53.11 H new ATOM 0 HG23 ILE A 11 -1.339 1.140 -16.583 1.00 53.11 H new ATOM 0 HD11 ILE A 11 3.093 0.065 -18.227 1.00 65.33 H new ATOM 0 HD12 ILE A 11 2.949 1.772 -17.744 1.00 65.33 H new ATOM 0 HD13 ILE A 11 3.320 0.530 -16.524 1.00 65.33 H new ATOM 177 N LYS A 12 -1.473 3.471 -17.375 1.00 45.21 N ATOM 178 CA LYS A 12 -2.509 3.672 -18.380 1.00 75.33 C ATOM 179 C LYS A 12 -2.286 4.975 -19.140 1.00 11.41 C ATOM 180 O LYS A 12 -2.396 5.018 -20.365 1.00 71.52 O ATOM 181 CB LYS A 12 -3.891 3.683 -17.722 1.00 71.23 C ATOM 182 CG LYS A 12 -4.231 2.391 -17.000 1.00 30.15 C ATOM 183 CD LYS A 12 -4.693 1.315 -17.968 1.00 53.10 C ATOM 184 CE LYS A 12 -5.215 0.090 -17.233 1.00 10.12 C ATOM 185 NZ LYS A 12 -6.465 0.386 -16.479 1.00 41.02 N ATOM 0 H LYS A 12 -1.776 3.644 -16.417 1.00 45.21 H new ATOM 0 HA LYS A 12 -2.457 2.846 -19.089 1.00 75.33 H new ATOM 0 HB2 LYS A 12 -3.940 4.509 -17.013 1.00 71.23 H new ATOM 0 HB3 LYS A 12 -4.646 3.873 -18.485 1.00 71.23 H new ATOM 0 HG2 LYS A 12 -3.357 2.038 -16.453 1.00 30.15 H new ATOM 0 HG3 LYS A 12 -5.013 2.579 -16.264 1.00 30.15 H new ATOM 0 HD2 LYS A 12 -5.476 1.715 -18.612 1.00 53.10 H new ATOM 0 HD3 LYS A 12 -3.865 1.027 -18.615 1.00 53.10 H new ATOM 0 HE2 LYS A 12 -5.404 -0.710 -17.949 1.00 10.12 H new ATOM 0 HE3 LYS A 12 -4.452 -0.272 -16.544 1.00 10.12 H new ATOM 0 HZ1 LYS A 12 -6.934 -0.506 -16.221 1.00 41.02 H new ATOM 0 HZ2 LYS A 12 -6.232 0.917 -15.616 1.00 41.02 H new ATOM 0 HZ3 LYS A 12 -7.103 0.953 -17.073 1.00 41.02 H new ATOM 199 N SER A 13 -1.971 6.037 -18.405 1.00 25.12 N ATOM 200 CA SER A 13 -1.734 7.342 -19.009 1.00 42.54 C ATOM 201 C SER A 13 -0.467 7.326 -19.860 1.00 30.24 C ATOM 202 O SER A 13 -0.356 8.058 -20.844 1.00 30.11 O ATOM 203 CB SER A 13 -1.620 8.417 -17.926 1.00 74.21 C ATOM 204 OG SER A 13 -2.894 8.941 -17.593 1.00 1.42 O ATOM 0 H SER A 13 -1.874 6.019 -17.390 1.00 25.12 H new ATOM 0 HA SER A 13 -2.581 7.574 -19.654 1.00 42.54 H new ATOM 0 HB2 SER A 13 -1.153 7.994 -17.037 1.00 74.21 H new ATOM 0 HB3 SER A 13 -0.972 9.221 -18.274 1.00 74.21 H new ATOM 0 HG SER A 13 -2.795 9.625 -16.898 1.00 1.42 H new ATOM 210 N LEU A 14 0.486 6.485 -19.473 1.00 3.54 N ATOM 211 CA LEU A 14 1.747 6.372 -20.198 1.00 72.23 C ATOM 212 C LEU A 14 1.517 5.834 -21.607 1.00 64.01 C ATOM 213 O LEU A 14 1.984 6.415 -22.587 1.00 51.24 O ATOM 214 CB LEU A 14 2.713 5.458 -19.442 1.00 74.21 C ATOM 215 CG LEU A 14 3.933 6.138 -18.821 1.00 1.10 C ATOM 216 CD1 LEU A 14 4.821 5.115 -18.130 1.00 71.55 C ATOM 217 CD2 LEU A 14 4.717 6.898 -19.881 1.00 10.21 C ATOM 0 H LEU A 14 0.410 5.872 -18.662 1.00 3.54 H new ATOM 0 HA LEU A 14 2.185 7.367 -20.275 1.00 72.23 H new ATOM 0 HB2 LEU A 14 2.160 4.955 -18.649 1.00 74.21 H new ATOM 0 HB3 LEU A 14 3.062 4.686 -20.127 1.00 74.21 H new ATOM 0 HG LEU A 14 3.586 6.851 -18.073 1.00 1.10 H new ATOM 0 HD11 LEU A 14 5.684 5.618 -17.694 1.00 71.55 H new ATOM 0 HD12 LEU A 14 4.256 4.616 -17.343 1.00 71.55 H new ATOM 0 HD13 LEU A 14 5.160 4.377 -18.857 1.00 71.55 H new ATOM 0 HD21 LEU A 14 5.582 7.376 -19.421 1.00 10.21 H new ATOM 0 HD22 LEU A 14 5.053 6.205 -20.652 1.00 10.21 H new ATOM 0 HD23 LEU A 14 4.079 7.659 -20.330 1.00 10.21 H new ATOM 229 N ILE A 15 0.795 4.723 -21.700 1.00 71.23 N ATOM 230 CA ILE A 15 0.501 4.109 -22.989 1.00 40.13 C ATOM 231 C ILE A 15 -0.096 5.124 -23.958 1.00 12.20 C ATOM 232 O ILE A 15 0.238 5.137 -25.142 1.00 42.31 O ATOM 233 CB ILE A 15 -0.472 2.925 -22.840 1.00 60.42 C ATOM 234 CG1 ILE A 15 0.114 1.870 -21.899 1.00 0.54 C ATOM 235 CG2 ILE A 15 -0.778 2.316 -24.201 1.00 11.15 C ATOM 236 CD1 ILE A 15 -0.917 0.908 -21.353 1.00 71.51 C ATOM 0 H ILE A 15 0.403 4.229 -20.898 1.00 71.23 H new ATOM 0 HA ILE A 15 1.447 3.743 -23.387 1.00 40.13 H new ATOM 0 HB ILE A 15 -1.404 3.292 -22.410 1.00 60.42 H new ATOM 0 HG12 ILE A 15 0.880 1.306 -22.431 1.00 0.54 H new ATOM 0 HG13 ILE A 15 0.608 2.371 -21.067 1.00 0.54 H new ATOM 0 HG21 ILE A 15 -1.467 1.480 -24.079 1.00 11.15 H new ATOM 0 HG22 ILE A 15 -1.233 3.070 -24.843 1.00 11.15 H new ATOM 0 HG23 ILE A 15 0.146 1.961 -24.657 1.00 11.15 H new ATOM 0 HD11 ILE A 15 -0.431 0.189 -20.694 1.00 71.51 H new ATOM 0 HD12 ILE A 15 -1.670 1.462 -20.793 1.00 71.51 H new ATOM 0 HD13 ILE A 15 -1.394 0.379 -22.178 1.00 71.51 H new ATOM 248 N GLU A 16 -0.981 5.974 -23.445 1.00 45.23 N ATOM 249 CA GLU A 16 -1.623 6.994 -24.266 1.00 34.13 C ATOM 250 C GLU A 16 -0.589 7.944 -24.862 1.00 61.15 C ATOM 251 O GLU A 16 -0.460 8.050 -26.082 1.00 22.23 O ATOM 252 CB GLU A 16 -2.638 7.783 -23.436 1.00 2.24 C ATOM 253 CG GLU A 16 -3.320 8.900 -24.209 1.00 22.45 C ATOM 254 CD GLU A 16 -4.314 9.672 -23.363 1.00 22.20 C ATOM 255 OE1 GLU A 16 -3.929 10.722 -22.808 1.00 13.42 O ATOM 256 OE2 GLU A 16 -5.475 9.226 -23.256 1.00 72.01 O ATOM 0 H GLU A 16 -1.269 5.976 -22.467 1.00 45.23 H new ATOM 0 HA GLU A 16 -2.143 6.493 -25.082 1.00 34.13 H new ATOM 0 HB2 GLU A 16 -3.397 7.098 -23.059 1.00 2.24 H new ATOM 0 HB3 GLU A 16 -2.133 8.208 -22.569 1.00 2.24 H new ATOM 0 HG2 GLU A 16 -2.564 9.586 -24.592 1.00 22.45 H new ATOM 0 HG3 GLU A 16 -3.834 8.478 -25.073 1.00 22.45 H new ATOM 263 N GLN A 17 0.144 8.632 -23.994 1.00 2.44 N ATOM 264 CA GLN A 17 1.166 9.574 -24.435 1.00 1.55 C ATOM 265 C GLN A 17 2.208 8.880 -25.305 1.00 72.41 C ATOM 266 O GLN A 17 2.817 9.500 -26.177 1.00 22.04 O ATOM 267 CB GLN A 17 1.845 10.225 -23.228 1.00 14.21 C ATOM 268 CG GLN A 17 2.602 9.241 -22.352 1.00 24.31 C ATOM 269 CD GLN A 17 3.466 9.929 -21.313 1.00 62.32 C ATOM 270 OE1 GLN A 17 4.676 9.709 -21.251 1.00 43.34 O ATOM 271 NE2 GLN A 17 2.848 10.767 -20.490 1.00 12.11 N ATOM 0 H GLN A 17 0.050 8.555 -22.981 1.00 2.44 H new ATOM 0 HA GLN A 17 0.679 10.346 -25.030 1.00 1.55 H new ATOM 0 HB2 GLN A 17 2.536 10.991 -23.580 1.00 14.21 H new ATOM 0 HB3 GLN A 17 1.090 10.729 -22.625 1.00 14.21 H new ATOM 0 HG2 GLN A 17 1.890 8.585 -21.851 1.00 24.31 H new ATOM 0 HG3 GLN A 17 3.230 8.609 -22.980 1.00 24.31 H new ATOM 0 HE21 GLN A 17 1.843 10.919 -20.577 1.00 12.11 H new ATOM 0 HE22 GLN A 17 3.378 11.259 -19.770 1.00 12.11 H new ATOM 280 N PHE A 18 2.408 7.588 -25.063 1.00 53.31 N ATOM 281 CA PHE A 18 3.377 6.809 -25.824 1.00 61.12 C ATOM 282 C PHE A 18 2.889 6.578 -27.252 1.00 3.54 C ATOM 283 O PHE A 18 3.626 6.794 -28.215 1.00 14.52 O ATOM 284 CB PHE A 18 3.635 5.466 -25.138 1.00 71.32 C ATOM 285 CG PHE A 18 4.970 5.388 -24.454 1.00 52.51 C ATOM 286 CD1 PHE A 18 6.138 5.300 -25.194 1.00 1.44 C ATOM 287 CD2 PHE A 18 5.056 5.403 -23.071 1.00 41.42 C ATOM 288 CE1 PHE A 18 7.368 5.229 -24.567 1.00 42.52 C ATOM 289 CE2 PHE A 18 6.283 5.333 -22.439 1.00 43.23 C ATOM 290 CZ PHE A 18 7.441 5.245 -23.188 1.00 74.11 C ATOM 0 H PHE A 18 1.912 7.059 -24.346 1.00 53.31 H new ATOM 0 HA PHE A 18 4.308 7.374 -25.864 1.00 61.12 H new ATOM 0 HB2 PHE A 18 2.849 5.285 -24.405 1.00 71.32 H new ATOM 0 HB3 PHE A 18 3.569 4.670 -25.880 1.00 71.32 H new ATOM 0 HD1 PHE A 18 6.087 5.287 -26.273 1.00 1.44 H new ATOM 0 HD2 PHE A 18 4.154 5.470 -22.481 1.00 41.42 H new ATOM 0 HE1 PHE A 18 8.271 5.161 -25.155 1.00 42.52 H new ATOM 0 HE2 PHE A 18 6.337 5.347 -21.360 1.00 43.23 H new ATOM 0 HZ PHE A 18 8.401 5.189 -22.696 1.00 74.11 H new ATOM 300 N THR A 19 1.642 6.137 -27.380 1.00 52.34 N ATOM 301 CA THR A 19 1.055 5.875 -28.688 1.00 51.44 C ATOM 302 C THR A 19 0.560 7.163 -29.337 1.00 14.13 C ATOM 303 O THR A 19 -0.361 7.807 -28.836 1.00 52.31 O ATOM 304 CB THR A 19 -0.117 4.880 -28.589 1.00 43.34 C ATOM 305 OG1 THR A 19 -1.219 5.487 -27.905 1.00 45.23 O ATOM 306 CG2 THR A 19 0.307 3.616 -27.857 1.00 4.21 C ATOM 0 H THR A 19 1.019 5.954 -26.594 1.00 52.34 H new ATOM 0 HA THR A 19 1.841 5.439 -29.305 1.00 51.44 H new ATOM 0 HB THR A 19 -0.422 4.610 -29.600 1.00 43.34 H new ATOM 0 HG1 THR A 19 -1.230 6.449 -28.092 1.00 45.23 H new ATOM 0 HG21 THR A 19 -0.537 2.928 -27.799 1.00 4.21 H new ATOM 0 HG22 THR A 19 1.126 3.141 -28.396 1.00 4.21 H new ATOM 0 HG23 THR A 19 0.636 3.872 -26.850 1.00 4.21 H new ATOM 314 N GLY A 20 1.177 7.533 -30.455 1.00 32.12 N ATOM 315 CA GLY A 20 0.784 8.743 -31.154 1.00 30.43 C ATOM 316 C GLY A 20 0.607 8.520 -32.643 1.00 4.52 C ATOM 317 O GLY A 20 0.804 9.436 -33.443 1.00 32.34 O ATOM 0 H GLY A 20 1.942 7.017 -30.889 1.00 32.12 H new ATOM 0 HA2 GLY A 20 -0.149 9.116 -30.732 1.00 30.43 H new ATOM 0 HA3 GLY A 20 1.538 9.514 -30.992 1.00 30.43 H new ATOM 321 N LYS A 21 0.237 7.301 -33.018 1.00 30.34 N ATOM 322 CA LYS A 21 0.034 6.959 -34.421 1.00 1.55 C ATOM 323 C LYS A 21 1.299 7.219 -35.232 1.00 63.11 C ATOM 324 O LYS A 21 1.234 7.502 -36.429 1.00 12.25 O ATOM 325 CB LYS A 21 -1.130 7.766 -35.000 1.00 14.13 C ATOM 326 CG LYS A 21 -2.361 7.783 -34.109 1.00 60.35 C ATOM 327 CD LYS A 21 -3.634 7.951 -34.921 1.00 73.04 C ATOM 328 CE LYS A 21 -4.790 8.425 -34.054 1.00 32.55 C ATOM 329 NZ LYS A 21 -6.107 8.201 -34.713 1.00 24.34 N ATOM 0 H LYS A 21 0.071 6.532 -32.369 1.00 30.34 H new ATOM 0 HA LYS A 21 -0.203 5.897 -34.480 1.00 1.55 H new ATOM 0 HB2 LYS A 21 -0.801 8.791 -35.171 1.00 14.13 H new ATOM 0 HB3 LYS A 21 -1.400 7.352 -35.971 1.00 14.13 H new ATOM 0 HG2 LYS A 21 -2.412 6.855 -33.539 1.00 60.35 H new ATOM 0 HG3 LYS A 21 -2.278 8.596 -33.388 1.00 60.35 H new ATOM 0 HD2 LYS A 21 -3.463 8.668 -35.724 1.00 73.04 H new ATOM 0 HD3 LYS A 21 -3.895 7.003 -35.391 1.00 73.04 H new ATOM 0 HE2 LYS A 21 -4.767 7.899 -33.100 1.00 32.55 H new ATOM 0 HE3 LYS A 21 -4.669 9.486 -33.836 1.00 32.55 H new ATOM 0 HZ1 LYS A 21 -6.869 8.537 -34.090 1.00 24.34 H new ATOM 0 HZ2 LYS A 21 -6.139 8.723 -35.612 1.00 24.34 H new ATOM 0 HZ3 LYS A 21 -6.234 7.186 -34.898 1.00 24.34 H new TER 343 LYS A 21