USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 328 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 20 GLN : amide:sc= 0.834 K(o=-1.4,f=0.13) USER MOD Set 1.2: C 15 GLN : amide:sc= -2.27! K(o=-1.4!,f=0.13) USER MOD Single : A 15 GLN : amide:sc= -0.586 X(o=-0.59,f=-0.29) USER MOD Single : B 15 GLN : amide:sc= 0.0214 K(o=0.021,f=-3!) USER MOD Single : B 20 GLN : amide:sc= 1.07 K(o=1.1,f=-6.1!) USER MOD Single : C 20 GLN : amide:sc= 0.13 K(o=0.13,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -20.720 -7.506 7.028 1.00 3.18 N ATOM 2 CA GLY A 13 -20.610 -7.473 5.553 1.00 2.39 C ATOM 3 C GLY A 13 -19.156 -7.623 5.133 1.00 2.12 C ATOM 4 O GLY A 13 -18.330 -7.757 6.034 1.00 2.36 O ATOM 0 HA2 GLY A 13 -21.207 -8.275 5.118 1.00 2.39 H new ATOM 0 HA3 GLY A 13 -21.012 -6.534 5.172 1.00 2.39 H new ATOM 8 N PRO A 14 -18.839 -7.602 3.823 1.00 1.87 N ATOM 9 CA PRO A 14 -17.468 -7.691 3.330 1.00 1.73 C ATOM 10 C PRO A 14 -16.690 -6.408 3.643 1.00 1.25 C ATOM 11 O PRO A 14 -17.274 -5.408 4.051 1.00 1.16 O ATOM 12 CB PRO A 14 -17.590 -7.959 1.827 1.00 2.02 C ATOM 13 CG PRO A 14 -18.896 -7.263 1.455 1.00 2.06 C ATOM 14 CD PRO A 14 -19.762 -7.414 2.708 1.00 2.01 C ATOM 0 HA PRO A 14 -16.904 -8.488 3.814 1.00 1.73 H new ATOM 0 HB2 PRO A 14 -16.744 -7.550 1.275 1.00 2.02 H new ATOM 0 HB3 PRO A 14 -17.626 -9.027 1.610 1.00 2.02 H new ATOM 0 HG2 PRO A 14 -18.733 -6.214 1.206 1.00 2.06 H new ATOM 0 HG3 PRO A 14 -19.364 -7.728 0.587 1.00 2.06 H new ATOM 0 HD2 PRO A 14 -20.382 -6.531 2.861 1.00 2.01 H new ATOM 0 HD3 PRO A 14 -20.437 -8.265 2.614 1.00 2.01 H new ATOM 22 N GLN A 15 -15.370 -6.476 3.481 1.00 1.18 N ATOM 23 CA GLN A 15 -14.364 -5.467 3.835 1.00 1.01 C ATOM 24 C GLN A 15 -14.227 -4.315 2.810 1.00 0.84 C ATOM 25 O GLN A 15 -14.935 -4.289 1.808 1.00 1.06 O ATOM 26 CB GLN A 15 -13.062 -6.230 4.174 1.00 1.51 C ATOM 27 CG GLN A 15 -12.429 -7.127 3.089 1.00 1.32 C ATOM 28 CD GLN A 15 -11.861 -6.366 1.904 1.00 1.57 C ATOM 29 OE1 GLN A 15 -12.096 -6.692 0.757 1.00 2.56 O ATOM 30 NE2 GLN A 15 -11.094 -5.326 2.148 1.00 2.13 N ATOM 0 H GLN A 15 -14.938 -7.302 3.066 1.00 1.18 H new ATOM 0 HA GLN A 15 -14.679 -4.906 4.715 1.00 1.01 H new ATOM 0 HB2 GLN A 15 -12.315 -5.494 4.473 1.00 1.51 H new ATOM 0 HB3 GLN A 15 -13.261 -6.854 5.045 1.00 1.51 H new ATOM 0 HG2 GLN A 15 -11.633 -7.718 3.542 1.00 1.32 H new ATOM 0 HG3 GLN A 15 -13.182 -7.828 2.729 1.00 1.32 H new ATOM 0 HE21 GLN A 15 -10.897 -5.052 3.111 1.00 2.13 H new ATOM 0 HE22 GLN A 15 -10.696 -4.793 1.375 1.00 2.13 H new ATOM 39 N GLY A 16 -13.379 -3.312 3.096 1.00 0.72 N ATOM 40 CA GLY A 16 -13.299 -2.041 2.341 1.00 0.78 C ATOM 41 C GLY A 16 -12.348 -2.009 1.143 1.00 0.85 C ATOM 42 O GLY A 16 -11.633 -2.968 0.862 1.00 1.30 O ATOM 0 H GLY A 16 -12.717 -3.359 3.871 1.00 0.72 H new ATOM 0 HA2 GLY A 16 -14.300 -1.793 1.987 1.00 0.78 H new ATOM 0 HA3 GLY A 16 -13.001 -1.253 3.033 1.00 0.78 H new ATOM 46 N ILE A 17 -12.309 -0.880 0.423 1.00 0.96 N ATOM 47 CA ILE A 17 -11.521 -0.812 -0.822 1.00 1.14 C ATOM 48 C ILE A 17 -10.021 -0.842 -0.513 1.00 1.09 C ATOM 49 O ILE A 17 -9.588 -0.348 0.528 1.00 1.13 O ATOM 50 CB ILE A 17 -11.933 0.357 -1.754 1.00 1.61 C ATOM 51 CG1 ILE A 17 -11.361 1.725 -1.325 1.00 1.78 C ATOM 52 CG2 ILE A 17 -13.464 0.399 -1.892 1.00 2.85 C ATOM 53 CD1 ILE A 17 -11.651 2.870 -2.298 1.00 2.32 C ATOM 0 H ILE A 17 -12.799 -0.020 0.669 1.00 0.96 H new ATOM 0 HA ILE A 17 -11.754 -1.706 -1.400 1.00 1.14 H new ATOM 0 HB ILE A 17 -11.489 0.160 -2.730 1.00 1.61 H new ATOM 0 HG12 ILE A 17 -11.768 1.984 -0.348 1.00 1.78 H new ATOM 0 HG13 ILE A 17 -10.282 1.632 -1.206 1.00 1.78 H new ATOM 0 HG21 ILE A 17 -13.748 1.222 -2.548 1.00 2.85 H new ATOM 0 HG22 ILE A 17 -13.817 -0.541 -2.316 1.00 2.85 H new ATOM 0 HG23 ILE A 17 -13.914 0.546 -0.910 1.00 2.85 H new ATOM 0 HD11 ILE A 17 -11.212 3.792 -1.916 1.00 2.32 H new ATOM 0 HD12 ILE A 17 -11.219 2.638 -3.272 1.00 2.32 H new ATOM 0 HD13 ILE A 17 -12.729 2.996 -2.400 1.00 2.32 H new ATOM 65 N ALA A 18 -9.218 -1.424 -1.401 1.00 1.14 N ATOM 66 CA ALA A 18 -7.776 -1.536 -1.216 1.00 1.21 C ATOM 67 C ALA A 18 -7.119 -0.173 -0.941 1.00 1.29 C ATOM 68 O ALA A 18 -7.408 0.831 -1.596 1.00 1.85 O ATOM 69 CB ALA A 18 -7.166 -2.231 -2.437 1.00 1.43 C ATOM 0 H ALA A 18 -9.553 -1.833 -2.273 1.00 1.14 H new ATOM 0 HA ALA A 18 -7.582 -2.141 -0.331 1.00 1.21 H new ATOM 0 HB1 ALA A 18 -6.088 -2.318 -2.305 1.00 1.43 H new ATOM 0 HB2 ALA A 18 -7.600 -3.225 -2.544 1.00 1.43 H new ATOM 0 HB3 ALA A 18 -7.376 -1.645 -3.332 1.00 1.43 H new ATOM 75 N GLY A 19 -6.236 -0.166 0.055 1.00 0.88 N ATOM 76 CA GLY A 19 -5.381 0.947 0.443 1.00 0.87 C ATOM 77 C GLY A 19 -4.558 1.490 -0.715 1.00 0.87 C ATOM 78 O GLY A 19 -4.116 0.755 -1.601 1.00 1.21 O ATOM 0 H GLY A 19 -6.092 -0.985 0.645 1.00 0.88 H new ATOM 0 HA2 GLY A 19 -5.998 1.748 0.851 1.00 0.87 H new ATOM 0 HA3 GLY A 19 -4.710 0.624 1.239 1.00 0.87 H new ATOM 82 N GLN A 20 -4.362 2.805 -0.693 1.00 0.92 N ATOM 83 CA GLN A 20 -3.766 3.531 -1.812 1.00 0.99 C ATOM 84 C GLN A 20 -2.300 3.117 -1.938 1.00 0.97 C ATOM 85 O GLN A 20 -1.574 3.105 -0.945 1.00 1.03 O ATOM 86 CB GLN A 20 -3.961 5.043 -1.626 1.00 1.12 C ATOM 87 CG GLN A 20 -5.451 5.447 -1.582 1.00 1.20 C ATOM 88 CD GLN A 20 -6.235 5.012 -2.826 1.00 2.26 C ATOM 89 OE1 GLN A 20 -5.711 4.963 -3.927 1.00 3.13 O ATOM 90 NE2 GLN A 20 -7.491 4.630 -2.706 1.00 2.90 N ATOM 0 H GLN A 20 -4.611 3.397 0.099 1.00 0.92 H new ATOM 0 HA GLN A 20 -4.260 3.278 -2.750 1.00 0.99 H new ATOM 0 HB2 GLN A 20 -3.475 5.358 -0.702 1.00 1.12 H new ATOM 0 HB3 GLN A 20 -3.468 5.572 -2.442 1.00 1.12 H new ATOM 0 HG2 GLN A 20 -5.913 5.008 -0.698 1.00 1.20 H new ATOM 0 HG3 GLN A 20 -5.524 6.529 -1.475 1.00 1.20 H new ATOM 0 HE21 GLN A 20 -7.949 4.663 -1.795 1.00 2.90 H new ATOM 0 HE22 GLN A 20 -8.005 4.302 -3.524 1.00 2.90 H new ATOM 99 N ARG A 21 -1.899 2.656 -3.126 1.00 1.01 N ATOM 100 CA ARG A 21 -0.737 1.774 -3.254 1.00 1.03 C ATOM 101 C ARG A 21 0.587 2.490 -2.961 1.00 0.88 C ATOM 102 O ARG A 21 0.775 3.662 -3.281 1.00 0.98 O ATOM 103 CB ARG A 21 -0.751 1.071 -4.621 1.00 1.33 C ATOM 104 CG ARG A 21 0.035 -0.245 -4.556 1.00 1.75 C ATOM 105 CD ARG A 21 -0.182 -1.120 -5.794 1.00 1.99 C ATOM 106 NE ARG A 21 0.198 -2.513 -5.514 1.00 2.91 N ATOM 107 CZ ARG A 21 1.409 -3.050 -5.540 1.00 3.58 C ATOM 108 NH1 ARG A 21 2.490 -2.367 -5.849 1.00 4.18 N ATOM 109 NH2 ARG A 21 1.525 -4.321 -5.227 1.00 4.76 N ATOM 0 H ARG A 21 -2.360 2.878 -4.009 1.00 1.01 H new ATOM 0 HA ARG A 21 -0.813 1.004 -2.486 1.00 1.03 H new ATOM 0 HB2 ARG A 21 -1.779 0.873 -4.924 1.00 1.33 H new ATOM 0 HB3 ARG A 21 -0.316 1.724 -5.377 1.00 1.33 H new ATOM 0 HG2 ARG A 21 1.098 -0.025 -4.452 1.00 1.75 H new ATOM 0 HG3 ARG A 21 -0.264 -0.799 -3.666 1.00 1.75 H new ATOM 0 HD2 ARG A 21 -1.228 -1.076 -6.098 1.00 1.99 H new ATOM 0 HD3 ARG A 21 0.408 -0.736 -6.626 1.00 1.99 H new ATOM 0 HE ARG A 21 -0.565 -3.144 -5.270 1.00 2.91 H new ATOM 0 HH11 ARG A 21 2.418 -1.377 -6.083 1.00 4.18 H new ATOM 0 HH12 ARG A 21 3.400 -2.828 -5.854 1.00 4.18 H new ATOM 0 HH21 ARG A 21 0.698 -4.862 -4.975 1.00 4.76 H new ATOM 0 HH22 ARG A 21 2.442 -4.767 -5.237 1.00 4.76 H new ATOM 123 N GLY A 22 1.532 1.761 -2.365 1.00 0.96 N ATOM 124 CA GLY A 22 2.815 2.293 -1.913 1.00 1.12 C ATOM 125 C GLY A 22 3.762 2.644 -3.054 1.00 1.26 C ATOM 126 O GLY A 22 3.853 1.955 -4.067 1.00 1.69 O ATOM 0 H GLY A 22 1.423 0.764 -2.180 1.00 0.96 H new ATOM 0 HA2 GLY A 22 2.638 3.184 -1.311 1.00 1.12 H new ATOM 0 HA3 GLY A 22 3.295 1.560 -1.265 1.00 1.12 H new ATOM 130 N VAL A 23 4.507 3.717 -2.819 1.00 1.10 N ATOM 131 CA VAL A 23 5.519 4.311 -3.702 1.00 1.29 C ATOM 132 C VAL A 23 6.683 3.338 -3.958 1.00 1.28 C ATOM 133 O VAL A 23 7.018 2.516 -3.105 1.00 1.30 O ATOM 134 CB VAL A 23 6.004 5.648 -3.083 1.00 1.50 C ATOM 135 CG1 VAL A 23 7.182 6.294 -3.824 1.00 2.65 C ATOM 136 CG2 VAL A 23 4.845 6.658 -3.023 1.00 2.04 C ATOM 0 H VAL A 23 4.418 4.236 -1.946 1.00 1.10 H new ATOM 0 HA VAL A 23 5.075 4.515 -4.676 1.00 1.29 H new ATOM 0 HB VAL A 23 6.357 5.393 -2.084 1.00 1.50 H new ATOM 0 HG11 VAL A 23 7.459 7.224 -3.327 1.00 2.65 H new ATOM 0 HG12 VAL A 23 8.033 5.613 -3.819 1.00 2.65 H new ATOM 0 HG13 VAL A 23 6.893 6.505 -4.853 1.00 2.65 H new ATOM 0 HG21 VAL A 23 5.199 7.592 -2.587 1.00 2.04 H new ATOM 0 HG22 VAL A 23 4.474 6.846 -4.030 1.00 2.04 H new ATOM 0 HG23 VAL A 23 4.040 6.253 -2.409 1.00 2.04 H new ATOM 146 N VAL A 24 7.305 3.455 -5.134 1.00 1.36 N ATOM 147 CA VAL A 24 8.528 2.734 -5.540 1.00 1.35 C ATOM 148 C VAL A 24 9.656 2.779 -4.496 1.00 1.30 C ATOM 149 O VAL A 24 9.714 3.657 -3.633 1.00 1.47 O ATOM 150 CB VAL A 24 9.059 3.234 -6.907 1.00 1.58 C ATOM 151 CG1 VAL A 24 8.057 2.876 -8.018 1.00 2.01 C ATOM 152 CG2 VAL A 24 9.332 4.748 -6.925 1.00 1.86 C ATOM 0 H VAL A 24 6.961 4.079 -5.864 1.00 1.36 H new ATOM 0 HA VAL A 24 8.220 1.692 -5.629 1.00 1.35 H new ATOM 0 HB VAL A 24 10.012 2.734 -7.080 1.00 1.58 H new ATOM 0 HG11 VAL A 24 8.435 3.230 -8.977 1.00 2.01 H new ATOM 0 HG12 VAL A 24 7.927 1.794 -8.056 1.00 2.01 H new ATOM 0 HG13 VAL A 24 7.098 3.350 -7.809 1.00 2.01 H new ATOM 0 HG21 VAL A 24 9.702 5.039 -7.908 1.00 1.86 H new ATOM 0 HG22 VAL A 24 8.409 5.287 -6.710 1.00 1.86 H new ATOM 0 HG23 VAL A 24 10.079 4.992 -6.169 1.00 1.86 H new ATOM 162 N GLY A 25 10.580 1.822 -4.592 1.00 1.20 N ATOM 163 CA GLY A 25 11.900 1.930 -3.980 1.00 1.15 C ATOM 164 C GLY A 25 12.778 2.961 -4.693 1.00 1.12 C ATOM 165 O GLY A 25 12.391 3.536 -5.709 1.00 1.41 O ATOM 0 H GLY A 25 10.431 0.949 -5.098 1.00 1.20 H new ATOM 0 HA2 GLY A 25 11.792 2.208 -2.932 1.00 1.15 H new ATOM 0 HA3 GLY A 25 12.391 0.957 -4.003 1.00 1.15 H new ATOM 169 N LEU A 26 13.958 3.218 -4.132 1.00 1.14 N ATOM 170 CA LEU A 26 14.918 4.195 -4.646 1.00 1.38 C ATOM 171 C LEU A 26 16.181 3.480 -5.157 1.00 1.06 C ATOM 172 O LEU A 26 16.446 2.357 -4.721 1.00 0.80 O ATOM 173 CB LEU A 26 15.267 5.216 -3.540 1.00 1.95 C ATOM 174 CG LEU A 26 14.062 5.974 -2.941 1.00 2.76 C ATOM 175 CD1 LEU A 26 14.544 6.938 -1.848 1.00 3.61 C ATOM 176 CD2 LEU A 26 13.270 6.763 -3.995 1.00 2.96 C ATOM 0 H LEU A 26 14.281 2.743 -3.289 1.00 1.14 H new ATOM 0 HA LEU A 26 14.473 4.732 -5.483 1.00 1.38 H new ATOM 0 HB2 LEU A 26 15.784 4.693 -2.735 1.00 1.95 H new ATOM 0 HB3 LEU A 26 15.968 5.944 -3.948 1.00 1.95 H new ATOM 0 HG LEU A 26 13.393 5.222 -2.523 1.00 2.76 H new ATOM 0 HD11 LEU A 26 13.690 7.470 -1.429 1.00 3.61 H new ATOM 0 HD12 LEU A 26 15.042 6.374 -1.060 1.00 3.61 H new ATOM 0 HD13 LEU A 26 15.243 7.656 -2.278 1.00 3.61 H new ATOM 0 HD21 LEU A 26 12.436 7.275 -3.515 1.00 2.96 H new ATOM 0 HD22 LEU A 26 13.923 7.497 -4.467 1.00 2.96 H new ATOM 0 HD23 LEU A 26 12.888 6.078 -4.752 1.00 2.96 H new ATOM 188 N PRO A 27 16.954 4.110 -6.060 1.00 1.37 N ATOM 189 CA PRO A 27 18.344 3.760 -6.307 1.00 1.39 C ATOM 190 C PRO A 27 19.220 4.386 -5.208 1.00 1.54 C ATOM 191 O PRO A 27 18.717 4.723 -4.129 1.00 1.76 O ATOM 192 CB PRO A 27 18.611 4.332 -7.708 1.00 1.92 C ATOM 193 CG PRO A 27 17.817 5.636 -7.687 1.00 2.28 C ATOM 194 CD PRO A 27 16.586 5.277 -6.854 1.00 1.94 C ATOM 0 HA PRO A 27 18.566 2.693 -6.278 1.00 1.39 H new ATOM 0 HB2 PRO A 27 19.673 4.506 -7.880 1.00 1.92 H new ATOM 0 HB3 PRO A 27 18.267 3.659 -8.494 1.00 1.92 H new ATOM 0 HG2 PRO A 27 18.387 6.448 -7.235 1.00 2.28 H new ATOM 0 HG3 PRO A 27 17.544 5.958 -8.692 1.00 2.28 H new ATOM 0 HD2 PRO A 27 16.296 6.108 -6.212 1.00 1.94 H new ATOM 0 HD3 PRO A 27 15.733 5.057 -7.496 1.00 1.94 H new ATOM 202 N GLY A 28 20.514 4.557 -5.498 1.00 1.75 N ATOM 203 CA GLY A 28 21.340 5.588 -4.849 1.00 2.21 C ATOM 204 C GLY A 28 21.019 7.008 -5.325 1.00 2.91 C ATOM 205 O GLY A 28 20.824 7.189 -6.548 1.00 3.20 O ATOM 206 OXT GLY A 28 20.999 7.908 -4.458 1.00 3.40 O ATOM 0 H GLY A 28 21.017 3.992 -6.182 1.00 1.75 H new ATOM 0 HA2 GLY A 28 21.197 5.533 -3.770 1.00 2.21 H new ATOM 0 HA3 GLY A 28 22.392 5.376 -5.042 1.00 2.21 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -19.637 -2.253 9.777 1.00 2.01 N ATOM 212 CA PRO B 12 -20.440 -2.459 8.550 1.00 1.62 C ATOM 213 C PRO B 12 -19.919 -3.651 7.718 1.00 1.36 C ATOM 214 O PRO B 12 -20.220 -4.800 8.049 1.00 1.50 O ATOM 215 CB PRO B 12 -20.489 -1.082 7.859 1.00 1.68 C ATOM 216 CG PRO B 12 -20.257 -0.066 8.990 1.00 1.84 C ATOM 217 CD PRO B 12 -20.095 -0.929 10.240 1.00 2.06 C ATOM 0 HA PRO B 12 -21.466 -2.774 8.742 1.00 1.62 H new ATOM 0 HB2 PRO B 12 -19.722 -0.998 7.089 1.00 1.68 H new ATOM 0 HB3 PRO B 12 -21.450 -0.918 7.371 1.00 1.68 H new ATOM 0 HG2 PRO B 12 -19.369 0.539 8.806 1.00 1.84 H new ATOM 0 HG3 PRO B 12 -21.097 0.622 9.087 1.00 1.84 H new ATOM 0 HD2 PRO B 12 -19.373 -0.487 10.926 1.00 2.06 H new ATOM 0 HD3 PRO B 12 -21.038 -1.011 10.780 1.00 2.06 H new ATOM 225 N GLY B 13 -19.047 -3.420 6.734 1.00 1.16 N ATOM 226 CA GLY B 13 -17.764 -4.135 6.698 1.00 1.04 C ATOM 227 C GLY B 13 -16.831 -3.713 7.848 1.00 1.12 C ATOM 228 O GLY B 13 -17.138 -2.731 8.537 1.00 1.35 O ATOM 0 H GLY B 13 -19.197 -2.762 5.969 1.00 1.16 H new ATOM 0 HA2 GLY B 13 -17.946 -5.208 6.755 1.00 1.04 H new ATOM 0 HA3 GLY B 13 -17.271 -3.946 5.744 1.00 1.04 H new ATOM 232 N PRO B 14 -15.705 -4.417 8.051 1.00 1.10 N ATOM 233 CA PRO B 14 -14.475 -3.833 8.578 1.00 1.22 C ATOM 234 C PRO B 14 -13.842 -2.946 7.489 1.00 1.28 C ATOM 235 O PRO B 14 -14.386 -2.843 6.393 1.00 2.37 O ATOM 236 CB PRO B 14 -13.603 -5.044 8.926 1.00 1.43 C ATOM 237 CG PRO B 14 -13.960 -6.023 7.809 1.00 1.30 C ATOM 238 CD PRO B 14 -15.447 -5.755 7.547 1.00 1.16 C ATOM 0 HA PRO B 14 -14.618 -3.195 9.450 1.00 1.22 H new ATOM 0 HB2 PRO B 14 -12.542 -4.796 8.927 1.00 1.43 H new ATOM 0 HB3 PRO B 14 -13.838 -5.446 9.912 1.00 1.43 H new ATOM 0 HG2 PRO B 14 -13.359 -5.848 6.917 1.00 1.30 H new ATOM 0 HG3 PRO B 14 -13.787 -7.056 8.112 1.00 1.30 H new ATOM 0 HD2 PRO B 14 -15.675 -5.822 6.483 1.00 1.16 H new ATOM 0 HD3 PRO B 14 -16.072 -6.491 8.054 1.00 1.16 H new ATOM 246 N GLN B 15 -12.698 -2.315 7.762 1.00 1.02 N ATOM 247 CA GLN B 15 -11.985 -1.464 6.796 1.00 1.06 C ATOM 248 C GLN B 15 -11.331 -2.246 5.634 1.00 0.83 C ATOM 249 O GLN B 15 -11.524 -3.453 5.490 1.00 1.10 O ATOM 250 CB GLN B 15 -11.016 -0.520 7.546 1.00 1.74 C ATOM 251 CG GLN B 15 -9.679 -1.146 7.980 1.00 1.44 C ATOM 252 CD GLN B 15 -9.852 -2.449 8.751 1.00 2.98 C ATOM 253 OE1 GLN B 15 -10.624 -2.550 9.694 1.00 4.31 O ATOM 254 NE2 GLN B 15 -9.206 -3.512 8.327 1.00 3.94 N ATOM 0 H GLN B 15 -12.233 -2.378 8.668 1.00 1.02 H new ATOM 0 HA GLN B 15 -12.723 -0.845 6.287 1.00 1.06 H new ATOM 0 HB2 GLN B 15 -10.805 0.337 6.906 1.00 1.74 H new ATOM 0 HB3 GLN B 15 -11.523 -0.139 8.433 1.00 1.74 H new ATOM 0 HG2 GLN B 15 -9.068 -1.332 7.097 1.00 1.44 H new ATOM 0 HG3 GLN B 15 -9.135 -0.433 8.600 1.00 1.44 H new ATOM 0 HE21 GLN B 15 -8.560 -3.437 7.541 1.00 3.94 H new ATOM 0 HE22 GLN B 15 -9.350 -4.412 8.784 1.00 3.94 H new ATOM 263 N GLY B 16 -10.577 -1.573 4.758 1.00 0.70 N ATOM 264 CA GLY B 16 -9.943 -2.227 3.605 1.00 0.66 C ATOM 265 C GLY B 16 -8.643 -2.959 3.937 1.00 0.78 C ATOM 266 O GLY B 16 -8.049 -2.785 5.004 1.00 0.92 O ATOM 0 H GLY B 16 -10.390 -0.573 4.825 1.00 0.70 H new ATOM 0 HA2 GLY B 16 -10.647 -2.938 3.172 1.00 0.66 H new ATOM 0 HA3 GLY B 16 -9.739 -1.476 2.842 1.00 0.66 H new ATOM 270 N ILE B 17 -8.179 -3.761 2.978 1.00 0.89 N ATOM 271 CA ILE B 17 -6.828 -4.355 2.964 1.00 1.05 C ATOM 272 C ILE B 17 -5.809 -3.273 2.560 1.00 1.07 C ATOM 273 O ILE B 17 -6.134 -2.384 1.778 1.00 1.09 O ATOM 274 CB ILE B 17 -6.813 -5.594 2.032 1.00 1.25 C ATOM 275 CG1 ILE B 17 -7.705 -6.715 2.627 1.00 1.95 C ATOM 276 CG2 ILE B 17 -5.385 -6.125 1.801 1.00 1.76 C ATOM 277 CD1 ILE B 17 -8.079 -7.809 1.620 1.00 2.82 C ATOM 0 H ILE B 17 -8.739 -4.026 2.168 1.00 0.89 H new ATOM 0 HA ILE B 17 -6.545 -4.710 3.955 1.00 1.05 H new ATOM 0 HB ILE B 17 -7.209 -5.283 1.065 1.00 1.25 H new ATOM 0 HG12 ILE B 17 -7.185 -7.172 3.469 1.00 1.95 H new ATOM 0 HG13 ILE B 17 -8.618 -6.269 3.021 1.00 1.95 H new ATOM 0 HG21 ILE B 17 -5.422 -6.993 1.143 1.00 1.76 H new ATOM 0 HG22 ILE B 17 -4.777 -5.346 1.341 1.00 1.76 H new ATOM 0 HG23 ILE B 17 -4.945 -6.412 2.756 1.00 1.76 H new ATOM 0 HD11 ILE B 17 -8.703 -8.557 2.110 1.00 2.82 H new ATOM 0 HD12 ILE B 17 -8.628 -7.366 0.789 1.00 2.82 H new ATOM 0 HD13 ILE B 17 -7.172 -8.283 1.244 1.00 2.82 H new ATOM 289 N ALA B 18 -4.593 -3.312 3.112 1.00 1.16 N ATOM 290 CA ALA B 18 -3.603 -2.243 2.974 1.00 1.16 C ATOM 291 C ALA B 18 -2.930 -2.147 1.589 1.00 1.18 C ATOM 292 O ALA B 18 -2.739 -3.139 0.875 1.00 1.31 O ATOM 293 CB ALA B 18 -2.562 -2.389 4.094 1.00 1.25 C ATOM 0 H ALA B 18 -4.265 -4.097 3.674 1.00 1.16 H new ATOM 0 HA ALA B 18 -4.143 -1.301 3.066 1.00 1.16 H new ATOM 0 HB1 ALA B 18 -1.817 -1.598 4.004 1.00 1.25 H new ATOM 0 HB2 ALA B 18 -3.056 -2.313 5.062 1.00 1.25 H new ATOM 0 HB3 ALA B 18 -2.073 -3.360 4.012 1.00 1.25 H new ATOM 299 N GLY B 19 -2.497 -0.931 1.253 1.00 1.12 N ATOM 300 CA GLY B 19 -1.711 -0.605 0.062 1.00 1.19 C ATOM 301 C GLY B 19 -0.285 -1.137 0.189 1.00 1.21 C ATOM 302 O GLY B 19 0.372 -0.969 1.215 1.00 1.50 O ATOM 0 H GLY B 19 -2.693 -0.112 1.828 1.00 1.12 H new ATOM 0 HA2 GLY B 19 -2.186 -1.033 -0.821 1.00 1.19 H new ATOM 0 HA3 GLY B 19 -1.689 0.475 -0.080 1.00 1.19 H new ATOM 306 N GLN B 20 0.211 -1.799 -0.854 1.00 1.15 N ATOM 307 CA GLN B 20 1.499 -2.495 -0.806 1.00 1.24 C ATOM 308 C GLN B 20 2.626 -1.612 -1.349 1.00 1.02 C ATOM 309 O GLN B 20 2.422 -0.888 -2.317 1.00 1.12 O ATOM 310 CB GLN B 20 1.455 -3.817 -1.588 1.00 1.73 C ATOM 311 CG GLN B 20 0.188 -4.665 -1.372 1.00 2.61 C ATOM 312 CD GLN B 20 -0.951 -4.285 -2.321 1.00 2.71 C ATOM 313 OE1 GLN B 20 -0.819 -4.348 -3.539 1.00 3.03 O ATOM 314 NE2 GLN B 20 -2.076 -3.819 -1.821 1.00 3.25 N ATOM 0 H GLN B 20 -0.265 -1.869 -1.754 1.00 1.15 H new ATOM 0 HA GLN B 20 1.700 -2.719 0.242 1.00 1.24 H new ATOM 0 HB2 GLN B 20 1.547 -3.595 -2.651 1.00 1.73 H new ATOM 0 HB3 GLN B 20 2.324 -4.414 -1.311 1.00 1.73 H new ATOM 0 HG2 GLN B 20 0.434 -5.718 -1.510 1.00 2.61 H new ATOM 0 HG3 GLN B 20 -0.150 -4.549 -0.342 1.00 2.61 H new ATOM 0 HE21 GLN B 20 -2.199 -3.761 -0.810 1.00 3.25 H new ATOM 0 HE22 GLN B 20 -2.824 -3.516 -2.444 1.00 3.25 H new ATOM 323 N ARG B 21 3.820 -1.709 -0.752 1.00 1.01 N ATOM 324 CA ARG B 21 5.052 -1.027 -1.183 1.00 0.96 C ATOM 325 C ARG B 21 5.444 -1.316 -2.646 1.00 1.09 C ATOM 326 O ARG B 21 5.222 -2.416 -3.161 1.00 1.25 O ATOM 327 CB ARG B 21 6.197 -1.435 -0.228 1.00 1.18 C ATOM 328 CG ARG B 21 6.506 -0.361 0.828 1.00 1.80 C ATOM 329 CD ARG B 21 6.988 -0.947 2.165 1.00 1.94 C ATOM 330 NE ARG B 21 5.843 -1.132 3.075 1.00 3.38 N ATOM 331 CZ ARG B 21 5.563 -2.102 3.933 1.00 3.93 C ATOM 332 NH1 ARG B 21 6.312 -3.174 4.088 1.00 3.54 N ATOM 333 NH2 ARG B 21 4.469 -1.973 4.649 1.00 5.57 N ATOM 0 H ARG B 21 3.963 -2.286 0.077 1.00 1.01 H new ATOM 0 HA ARG B 21 4.866 0.046 -1.138 1.00 0.96 H new ATOM 0 HB2 ARG B 21 5.931 -2.365 0.274 1.00 1.18 H new ATOM 0 HB3 ARG B 21 7.096 -1.634 -0.811 1.00 1.18 H new ATOM 0 HG2 ARG B 21 7.268 0.314 0.438 1.00 1.80 H new ATOM 0 HG3 ARG B 21 5.611 0.236 1.002 1.00 1.80 H new ATOM 0 HD2 ARG B 21 7.486 -1.901 1.995 1.00 1.94 H new ATOM 0 HD3 ARG B 21 7.721 -0.281 2.620 1.00 1.94 H new ATOM 0 HE ARG B 21 5.148 -0.386 3.038 1.00 3.38 H new ATOM 0 HH11 ARG B 21 7.159 -3.290 3.531 1.00 3.54 H new ATOM 0 HH12 ARG B 21 6.046 -3.889 4.765 1.00 3.54 H new ATOM 0 HH21 ARG B 21 3.876 -1.151 4.531 1.00 5.57 H new ATOM 0 HH22 ARG B 21 4.212 -2.695 5.323 1.00 5.57 H new ATOM 347 N GLY B 22 6.120 -0.346 -3.273 1.00 1.24 N ATOM 348 CA GLY B 22 6.842 -0.509 -4.540 1.00 1.62 C ATOM 349 C GLY B 22 8.308 -0.936 -4.353 1.00 1.55 C ATOM 350 O GLY B 22 8.774 -1.141 -3.232 1.00 1.96 O ATOM 0 H GLY B 22 6.181 0.602 -2.902 1.00 1.24 H new ATOM 0 HA2 GLY B 22 6.329 -1.253 -5.150 1.00 1.62 H new ATOM 0 HA3 GLY B 22 6.812 0.431 -5.091 1.00 1.62 H new ATOM 354 N VAL B 23 9.009 -1.115 -5.478 1.00 1.63 N ATOM 355 CA VAL B 23 10.187 -1.997 -5.615 1.00 1.85 C ATOM 356 C VAL B 23 11.492 -1.223 -5.861 1.00 1.44 C ATOM 357 O VAL B 23 11.479 -0.155 -6.463 1.00 1.66 O ATOM 358 CB VAL B 23 9.942 -3.035 -6.746 1.00 2.76 C ATOM 359 CG1 VAL B 23 11.116 -4.012 -6.948 1.00 3.64 C ATOM 360 CG2 VAL B 23 8.681 -3.872 -6.453 1.00 3.91 C ATOM 0 H VAL B 23 8.770 -0.639 -6.348 1.00 1.63 H new ATOM 0 HA VAL B 23 10.313 -2.515 -4.664 1.00 1.85 H new ATOM 0 HB VAL B 23 9.824 -2.446 -7.656 1.00 2.76 H new ATOM 0 HG11 VAL B 23 10.876 -4.708 -7.752 1.00 3.64 H new ATOM 0 HG12 VAL B 23 12.014 -3.452 -7.208 1.00 3.64 H new ATOM 0 HG13 VAL B 23 11.289 -4.568 -6.027 1.00 3.64 H new ATOM 0 HG21 VAL B 23 8.528 -4.592 -7.257 1.00 3.91 H new ATOM 0 HG22 VAL B 23 8.808 -4.403 -5.509 1.00 3.91 H new ATOM 0 HG23 VAL B 23 7.815 -3.214 -6.386 1.00 3.91 H new ATOM 370 N VAL B 24 12.593 -1.795 -5.364 1.00 1.47 N ATOM 371 CA VAL B 24 13.963 -1.256 -5.288 1.00 1.50 C ATOM 372 C VAL B 24 14.553 -0.742 -6.614 1.00 1.36 C ATOM 373 O VAL B 24 14.201 -1.227 -7.689 1.00 1.33 O ATOM 374 CB VAL B 24 14.884 -2.331 -4.658 1.00 2.06 C ATOM 375 CG1 VAL B 24 15.173 -3.526 -5.583 1.00 3.75 C ATOM 376 CG2 VAL B 24 16.185 -1.749 -4.094 1.00 3.52 C ATOM 0 H VAL B 24 12.548 -2.734 -4.967 1.00 1.47 H new ATOM 0 HA VAL B 24 13.904 -0.363 -4.665 1.00 1.50 H new ATOM 0 HB VAL B 24 14.305 -2.720 -3.820 1.00 2.06 H new ATOM 0 HG11 VAL B 24 15.824 -4.234 -5.070 1.00 3.75 H new ATOM 0 HG12 VAL B 24 14.236 -4.018 -5.845 1.00 3.75 H new ATOM 0 HG13 VAL B 24 15.664 -3.174 -6.490 1.00 3.75 H new ATOM 0 HG21 VAL B 24 16.787 -2.551 -3.667 1.00 3.52 H new ATOM 0 HG22 VAL B 24 16.743 -1.263 -4.894 1.00 3.52 H new ATOM 0 HG23 VAL B 24 15.951 -1.019 -3.319 1.00 3.52 H new ATOM 386 N GLY B 25 15.478 0.221 -6.503 1.00 1.61 N ATOM 387 CA GLY B 25 16.386 0.644 -7.572 1.00 1.84 C ATOM 388 C GLY B 25 17.657 -0.207 -7.587 1.00 1.95 C ATOM 389 O GLY B 25 17.569 -1.432 -7.582 1.00 2.16 O ATOM 0 H GLY B 25 15.617 0.743 -5.638 1.00 1.61 H new ATOM 0 HA2 GLY B 25 15.881 0.565 -8.535 1.00 1.84 H new ATOM 0 HA3 GLY B 25 16.649 1.693 -7.436 1.00 1.84 H new ATOM 393 N LEU B 26 18.827 0.437 -7.650 1.00 1.92 N ATOM 394 CA LEU B 26 20.122 -0.157 -7.979 1.00 2.15 C ATOM 395 C LEU B 26 21.266 0.860 -7.774 1.00 2.21 C ATOM 396 O LEU B 26 20.991 2.067 -7.734 1.00 2.13 O ATOM 397 CB LEU B 26 20.120 -0.725 -9.425 1.00 2.49 C ATOM 398 CG LEU B 26 20.138 0.295 -10.592 1.00 2.76 C ATOM 399 CD1 LEU B 26 20.352 -0.468 -11.909 1.00 3.46 C ATOM 400 CD2 LEU B 26 18.848 1.121 -10.716 1.00 2.65 C ATOM 0 H LEU B 26 18.897 1.437 -7.463 1.00 1.92 H new ATOM 0 HA LEU B 26 20.296 -0.989 -7.297 1.00 2.15 H new ATOM 0 HB2 LEU B 26 20.988 -1.375 -9.533 1.00 2.49 H new ATOM 0 HB3 LEU B 26 19.236 -1.352 -9.539 1.00 2.49 H new ATOM 0 HG LEU B 26 20.946 0.996 -10.382 1.00 2.76 H new ATOM 0 HD11 LEU B 26 20.367 0.237 -12.740 1.00 3.46 H new ATOM 0 HD12 LEU B 26 21.301 -1.003 -11.870 1.00 3.46 H new ATOM 0 HD13 LEU B 26 19.540 -1.181 -12.053 1.00 3.46 H new ATOM 0 HD21 LEU B 26 18.937 1.812 -11.555 1.00 2.65 H new ATOM 0 HD22 LEU B 26 18.003 0.453 -10.884 1.00 2.65 H new ATOM 0 HD23 LEU B 26 18.687 1.685 -9.797 1.00 2.65 H new ATOM 412 N PRO B 27 22.520 0.381 -7.664 1.00 2.46 N ATOM 413 CA PRO B 27 23.729 1.131 -8.002 1.00 2.73 C ATOM 414 C PRO B 27 24.080 1.020 -9.504 1.00 3.05 C ATOM 415 O PRO B 27 23.489 0.160 -10.202 1.00 3.10 O ATOM 416 CB PRO B 27 24.802 0.482 -7.126 1.00 2.87 C ATOM 417 CG PRO B 27 24.425 -0.997 -7.194 1.00 2.92 C ATOM 418 CD PRO B 27 22.895 -0.972 -7.270 1.00 2.63 C ATOM 0 HA PRO B 27 23.621 2.201 -7.824 1.00 2.73 H new ATOM 0 HB2 PRO B 27 25.806 0.664 -7.510 1.00 2.87 H new ATOM 0 HB3 PRO B 27 24.778 0.862 -6.105 1.00 2.87 H new ATOM 0 HG2 PRO B 27 24.862 -1.483 -8.066 1.00 2.92 H new ATOM 0 HG3 PRO B 27 24.775 -1.541 -6.317 1.00 2.92 H new ATOM 0 HD2 PRO B 27 22.531 -1.701 -7.994 1.00 2.63 H new ATOM 0 HD3 PRO B 27 22.455 -1.231 -6.307 1.00 2.63 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -22.867 0.256 4.045 1.00 1.79 N ATOM 428 CA PRO C 11 -21.652 0.025 3.219 1.00 1.61 C ATOM 429 C PRO C 11 -20.842 -1.203 3.697 1.00 1.41 C ATOM 430 O PRO C 11 -21.059 -1.671 4.826 1.00 1.39 O ATOM 431 CB PRO C 11 -20.821 1.314 3.321 1.00 1.65 C ATOM 432 CG PRO C 11 -21.066 1.748 4.764 1.00 1.75 C ATOM 433 CD PRO C 11 -22.521 1.337 5.004 1.00 1.90 C ATOM 0 HA PRO C 11 -21.926 -0.197 2.188 1.00 1.61 H new ATOM 0 HB2 PRO C 11 -19.764 1.133 3.125 1.00 1.65 H new ATOM 0 HB3 PRO C 11 -21.153 2.069 2.608 1.00 1.65 H new ATOM 0 HG2 PRO C 11 -20.387 1.251 5.456 1.00 1.75 H new ATOM 0 HG3 PRO C 11 -20.923 2.821 4.893 1.00 1.75 H new ATOM 0 HD2 PRO C 11 -22.653 0.991 6.029 1.00 1.90 H new ATOM 0 HD3 PRO C 11 -23.184 2.191 4.868 1.00 1.90 H new ATOM 443 N PRO C 12 -19.901 -1.699 2.872 1.00 1.38 N ATOM 444 CA PRO C 12 -18.834 -2.589 3.314 1.00 1.33 C ATOM 445 C PRO C 12 -17.841 -1.765 4.158 1.00 1.08 C ATOM 446 O PRO C 12 -18.275 -1.020 5.041 1.00 1.17 O ATOM 447 CB PRO C 12 -18.289 -3.181 2.009 1.00 1.69 C ATOM 448 CG PRO C 12 -18.429 -2.037 1.012 1.00 1.57 C ATOM 449 CD PRO C 12 -19.726 -1.362 1.459 1.00 1.55 C ATOM 0 HA PRO C 12 -19.124 -3.410 3.970 1.00 1.33 H new ATOM 0 HB2 PRO C 12 -17.251 -3.496 2.114 1.00 1.69 H new ATOM 0 HB3 PRO C 12 -18.858 -4.057 1.697 1.00 1.69 H new ATOM 0 HG2 PRO C 12 -17.580 -1.354 1.057 1.00 1.57 H new ATOM 0 HG3 PRO C 12 -18.493 -2.399 -0.014 1.00 1.57 H new ATOM 0 HD2 PRO C 12 -19.669 -0.282 1.321 1.00 1.55 H new ATOM 0 HD3 PRO C 12 -20.571 -1.715 0.868 1.00 1.55 H new ATOM 457 N GLY C 13 -16.532 -1.861 3.923 1.00 0.93 N ATOM 458 CA GLY C 13 -15.566 -0.913 4.486 1.00 0.97 C ATOM 459 C GLY C 13 -15.391 0.336 3.613 1.00 1.20 C ATOM 460 O GLY C 13 -15.735 0.302 2.431 1.00 1.37 O ATOM 0 H GLY C 13 -16.113 -2.589 3.344 1.00 0.93 H new ATOM 0 HA2 GLY C 13 -15.894 -0.613 5.481 1.00 0.97 H new ATOM 0 HA3 GLY C 13 -14.602 -1.408 4.603 1.00 0.97 H new ATOM 464 N PRO C 14 -14.836 1.429 4.167 1.00 1.42 N ATOM 465 CA PRO C 14 -14.552 2.640 3.409 1.00 1.82 C ATOM 466 C PRO C 14 -13.346 2.468 2.479 1.00 2.00 C ATOM 467 O PRO C 14 -13.437 2.822 1.311 1.00 3.62 O ATOM 468 CB PRO C 14 -14.303 3.724 4.466 1.00 2.12 C ATOM 469 CG PRO C 14 -13.773 2.945 5.672 1.00 1.97 C ATOM 470 CD PRO C 14 -14.532 1.623 5.578 1.00 1.53 C ATOM 0 HA PRO C 14 -15.379 2.900 2.748 1.00 1.82 H new ATOM 0 HB2 PRO C 14 -13.581 4.463 4.119 1.00 2.12 H new ATOM 0 HB3 PRO C 14 -15.219 4.263 4.709 1.00 2.12 H new ATOM 0 HG2 PRO C 14 -12.694 2.797 5.616 1.00 1.97 H new ATOM 0 HG3 PRO C 14 -13.976 3.463 6.609 1.00 1.97 H new ATOM 0 HD2 PRO C 14 -13.930 0.800 5.963 1.00 1.53 H new ATOM 0 HD3 PRO C 14 -15.445 1.655 6.172 1.00 1.53 H new ATOM 478 N GLN C 15 -12.216 1.950 2.978 1.00 1.12 N ATOM 479 CA GLN C 15 -10.870 2.199 2.489 1.00 0.95 C ATOM 480 C GLN C 15 -9.894 1.488 3.445 1.00 0.95 C ATOM 481 O GLN C 15 -10.083 1.519 4.660 1.00 1.48 O ATOM 482 CB GLN C 15 -10.637 3.730 2.453 1.00 1.07 C ATOM 483 CG GLN C 15 -9.224 4.170 2.057 1.00 1.05 C ATOM 484 CD GLN C 15 -8.862 3.728 0.652 1.00 1.00 C ATOM 485 OE1 GLN C 15 -9.039 4.421 -0.332 1.00 1.24 O ATOM 486 NE2 GLN C 15 -8.385 2.518 0.530 1.00 1.00 N ATOM 0 H GLN C 15 -12.226 1.314 3.775 1.00 1.12 H new ATOM 0 HA GLN C 15 -10.717 1.815 1.480 1.00 0.95 H new ATOM 0 HB2 GLN C 15 -11.346 4.172 1.753 1.00 1.07 H new ATOM 0 HB3 GLN C 15 -10.864 4.138 3.438 1.00 1.07 H new ATOM 0 HG2 GLN C 15 -9.150 5.255 2.126 1.00 1.05 H new ATOM 0 HG3 GLN C 15 -8.504 3.756 2.764 1.00 1.05 H new ATOM 0 HE21 GLN C 15 -8.239 1.942 1.359 1.00 1.00 H new ATOM 0 HE22 GLN C 15 -8.159 2.150 -0.394 1.00 1.00 H new ATOM 495 N GLY C 16 -8.862 0.841 2.904 1.00 0.76 N ATOM 496 CA GLY C 16 -7.711 0.296 3.635 1.00 0.76 C ATOM 497 C GLY C 16 -6.593 1.320 3.821 1.00 0.84 C ATOM 498 O GLY C 16 -6.571 2.362 3.169 1.00 0.93 O ATOM 0 H GLY C 16 -8.800 0.673 1.900 1.00 0.76 H new ATOM 0 HA2 GLY C 16 -8.041 -0.058 4.612 1.00 0.76 H new ATOM 0 HA3 GLY C 16 -7.321 -0.569 3.098 1.00 0.76 H new ATOM 502 N ILE C 17 -5.637 1.020 4.699 1.00 0.92 N ATOM 503 CA ILE C 17 -4.511 1.926 4.983 1.00 1.05 C ATOM 504 C ILE C 17 -3.590 1.991 3.758 1.00 0.95 C ATOM 505 O ILE C 17 -3.330 0.967 3.135 1.00 0.92 O ATOM 506 CB ILE C 17 -3.753 1.492 6.260 1.00 1.23 C ATOM 507 CG1 ILE C 17 -4.710 1.453 7.478 1.00 1.42 C ATOM 508 CG2 ILE C 17 -2.582 2.460 6.511 1.00 1.40 C ATOM 509 CD1 ILE C 17 -4.076 0.922 8.769 1.00 2.20 C ATOM 0 H ILE C 17 -5.615 0.151 5.233 1.00 0.92 H new ATOM 0 HA ILE C 17 -4.894 2.928 5.178 1.00 1.05 H new ATOM 0 HB ILE C 17 -3.358 0.486 6.119 1.00 1.23 H new ATOM 0 HG12 ILE C 17 -5.086 2.460 7.661 1.00 1.42 H new ATOM 0 HG13 ILE C 17 -5.570 0.832 7.228 1.00 1.42 H new ATOM 0 HG21 ILE C 17 -2.046 2.157 7.410 1.00 1.40 H new ATOM 0 HG22 ILE C 17 -1.903 2.438 5.659 1.00 1.40 H new ATOM 0 HG23 ILE C 17 -2.967 3.471 6.642 1.00 1.40 H new ATOM 0 HD11 ILE C 17 -4.817 0.930 9.568 1.00 2.20 H new ATOM 0 HD12 ILE C 17 -3.725 -0.098 8.609 1.00 2.20 H new ATOM 0 HD13 ILE C 17 -3.234 1.556 9.048 1.00 2.20 H new ATOM 521 N ALA C 18 -3.099 3.179 3.410 1.00 1.00 N ATOM 522 CA ALA C 18 -2.175 3.382 2.296 1.00 0.97 C ATOM 523 C ALA C 18 -0.800 2.708 2.494 1.00 0.95 C ATOM 524 O ALA C 18 -0.345 2.456 3.614 1.00 1.03 O ATOM 525 CB ALA C 18 -2.028 4.891 2.059 1.00 1.11 C ATOM 0 H ALA C 18 -3.336 4.041 3.902 1.00 1.00 H new ATOM 0 HA ALA C 18 -2.598 2.895 1.417 1.00 0.97 H new ATOM 0 HB1 ALA C 18 -1.341 5.064 1.230 1.00 1.11 H new ATOM 0 HB2 ALA C 18 -3.002 5.318 1.819 1.00 1.11 H new ATOM 0 HB3 ALA C 18 -1.636 5.364 2.959 1.00 1.11 H new ATOM 531 N GLY C 19 -0.108 2.483 1.374 1.00 0.90 N ATOM 532 CA GLY C 19 1.282 2.044 1.340 1.00 0.93 C ATOM 533 C GLY C 19 2.237 3.225 1.505 1.00 0.97 C ATOM 534 O GLY C 19 1.855 4.334 1.870 1.00 1.52 O ATOM 0 H GLY C 19 -0.512 2.605 0.445 1.00 0.90 H new ATOM 0 HA2 GLY C 19 1.457 1.318 2.134 1.00 0.93 H new ATOM 0 HA3 GLY C 19 1.484 1.539 0.396 1.00 0.93 H new ATOM 538 N GLN C 20 3.517 2.979 1.251 1.00 1.07 N ATOM 539 CA GLN C 20 4.600 3.928 1.492 1.00 1.23 C ATOM 540 C GLN C 20 5.814 3.561 0.623 1.00 0.86 C ATOM 541 O GLN C 20 5.745 2.617 -0.165 1.00 0.79 O ATOM 542 CB GLN C 20 4.887 4.055 3.010 1.00 1.86 C ATOM 543 CG GLN C 20 5.091 2.750 3.810 1.00 1.64 C ATOM 544 CD GLN C 20 3.829 1.900 4.028 1.00 2.15 C ATOM 545 OE1 GLN C 20 3.834 0.700 3.791 1.00 3.00 O ATOM 546 NE2 GLN C 20 2.713 2.461 4.451 1.00 2.44 N ATOM 0 H GLN C 20 3.839 2.093 0.862 1.00 1.07 H new ATOM 0 HA GLN C 20 4.310 4.932 1.182 1.00 1.23 H new ATOM 0 HB2 GLN C 20 5.780 4.668 3.133 1.00 1.86 H new ATOM 0 HB3 GLN C 20 4.060 4.602 3.464 1.00 1.86 H new ATOM 0 HG2 GLN C 20 5.833 2.141 3.294 1.00 1.64 H new ATOM 0 HG3 GLN C 20 5.509 3.004 4.784 1.00 1.64 H new ATOM 0 HE21 GLN C 20 2.690 3.460 4.654 1.00 2.44 H new ATOM 0 HE22 GLN C 20 1.873 1.896 4.575 1.00 2.44 H new ATOM 555 N ARG C 21 6.899 4.339 0.719 1.00 0.96 N ATOM 556 CA ARG C 21 8.108 4.226 -0.098 1.00 0.95 C ATOM 557 C ARG C 21 8.844 2.899 0.152 1.00 0.88 C ATOM 558 O ARG C 21 8.946 2.439 1.290 1.00 0.99 O ATOM 559 CB ARG C 21 8.943 5.497 0.172 1.00 1.16 C ATOM 560 CG ARG C 21 10.265 5.610 -0.598 1.00 1.54 C ATOM 561 CD ARG C 21 11.410 4.894 0.123 1.00 1.77 C ATOM 562 NE ARG C 21 12.088 5.741 1.117 1.00 2.89 N ATOM 563 CZ ARG C 21 12.855 5.288 2.105 1.00 4.17 C ATOM 564 NH1 ARG C 21 13.030 4.000 2.325 1.00 4.90 N ATOM 565 NH2 ARG C 21 13.465 6.147 2.896 1.00 5.27 N ATOM 0 H ARG C 21 6.958 5.097 1.399 1.00 0.96 H new ATOM 0 HA ARG C 21 7.878 4.182 -1.163 1.00 0.95 H new ATOM 0 HB2 ARG C 21 8.331 6.367 -0.067 1.00 1.16 H new ATOM 0 HB3 ARG C 21 9.162 5.544 1.239 1.00 1.16 H new ATOM 0 HG2 ARG C 21 10.142 5.186 -1.594 1.00 1.54 H new ATOM 0 HG3 ARG C 21 10.520 6.662 -0.729 1.00 1.54 H new ATOM 0 HD2 ARG C 21 11.019 4.005 0.618 1.00 1.77 H new ATOM 0 HD3 ARG C 21 12.139 4.555 -0.613 1.00 1.77 H new ATOM 0 HE ARG C 21 11.960 6.750 1.043 1.00 2.89 H new ATOM 0 HH11 ARG C 21 12.570 3.313 1.728 1.00 4.90 H new ATOM 0 HH12 ARG C 21 13.626 3.690 3.093 1.00 4.90 H new ATOM 0 HH21 ARG C 21 13.347 7.149 2.748 1.00 5.27 H new ATOM 0 HH22 ARG C 21 14.055 5.810 3.656 1.00 5.27 H new ATOM 579 N GLY C 22 9.396 2.311 -0.915 1.00 0.93 N ATOM 580 CA GLY C 22 10.041 0.991 -0.914 1.00 1.03 C ATOM 581 C GLY C 22 11.492 0.965 -0.422 1.00 1.11 C ATOM 582 O GLY C 22 11.995 1.908 0.191 1.00 1.40 O ATOM 0 H GLY C 22 9.407 2.754 -1.834 1.00 0.93 H new ATOM 0 HA2 GLY C 22 9.452 0.319 -0.290 1.00 1.03 H new ATOM 0 HA3 GLY C 22 10.012 0.591 -1.928 1.00 1.03 H new ATOM 586 N VAL C 23 12.158 -0.153 -0.700 1.00 1.07 N ATOM 587 CA VAL C 23 13.582 -0.402 -0.414 1.00 1.26 C ATOM 588 C VAL C 23 14.460 0.559 -1.234 1.00 1.04 C ATOM 589 O VAL C 23 14.085 0.953 -2.330 1.00 0.81 O ATOM 590 CB VAL C 23 13.934 -1.884 -0.708 1.00 1.53 C ATOM 591 CG1 VAL C 23 15.390 -2.220 -0.366 1.00 2.06 C ATOM 592 CG2 VAL C 23 13.021 -2.834 0.090 1.00 1.66 C ATOM 0 H VAL C 23 11.707 -0.949 -1.150 1.00 1.07 H new ATOM 0 HA VAL C 23 13.776 -0.216 0.642 1.00 1.26 H new ATOM 0 HB VAL C 23 13.784 -2.021 -1.779 1.00 1.53 H new ATOM 0 HG11 VAL C 23 15.584 -3.269 -0.590 1.00 2.06 H new ATOM 0 HG12 VAL C 23 16.057 -1.593 -0.958 1.00 2.06 H new ATOM 0 HG13 VAL C 23 15.566 -2.037 0.694 1.00 2.06 H new ATOM 0 HG21 VAL C 23 13.287 -3.867 -0.133 1.00 1.66 H new ATOM 0 HG22 VAL C 23 13.147 -2.649 1.157 1.00 1.66 H new ATOM 0 HG23 VAL C 23 11.982 -2.659 -0.188 1.00 1.66 H new ATOM 602 N VAL C 24 15.607 0.966 -0.698 1.00 1.32 N ATOM 603 CA VAL C 24 16.522 1.961 -1.292 1.00 1.23 C ATOM 604 C VAL C 24 17.745 1.302 -1.962 1.00 1.05 C ATOM 605 O VAL C 24 17.857 0.076 -1.950 1.00 1.14 O ATOM 606 CB VAL C 24 16.961 2.985 -0.221 1.00 1.64 C ATOM 607 CG1 VAL C 24 15.734 3.723 0.347 1.00 2.26 C ATOM 608 CG2 VAL C 24 17.730 2.351 0.952 1.00 2.71 C ATOM 0 H VAL C 24 15.945 0.605 0.194 1.00 1.32 H new ATOM 0 HA VAL C 24 15.978 2.483 -2.079 1.00 1.23 H new ATOM 0 HB VAL C 24 17.635 3.675 -0.729 1.00 1.64 H new ATOM 0 HG11 VAL C 24 16.058 4.441 1.100 1.00 2.26 H new ATOM 0 HG12 VAL C 24 15.220 4.248 -0.458 1.00 2.26 H new ATOM 0 HG13 VAL C 24 15.054 3.002 0.801 1.00 2.26 H new ATOM 0 HG21 VAL C 24 18.008 3.126 1.666 1.00 2.71 H new ATOM 0 HG22 VAL C 24 17.098 1.613 1.445 1.00 2.71 H new ATOM 0 HG23 VAL C 24 18.630 1.864 0.576 1.00 2.71 H new ATOM 618 N GLY C 25 18.667 2.109 -2.512 1.00 1.07 N ATOM 619 CA GLY C 25 19.923 1.658 -3.133 1.00 1.04 C ATOM 620 C GLY C 25 20.882 0.896 -2.207 1.00 1.37 C ATOM 621 O GLY C 25 20.644 0.770 -1.004 1.00 1.81 O ATOM 0 H GLY C 25 18.556 3.123 -2.538 1.00 1.07 H new ATOM 0 HA2 GLY C 25 19.679 1.018 -3.981 1.00 1.04 H new ATOM 0 HA3 GLY C 25 20.445 2.529 -3.530 1.00 1.04 H new ATOM 625 N LEU C 26 21.932 0.336 -2.818 1.00 1.46 N ATOM 626 CA LEU C 26 22.841 -0.673 -2.246 1.00 2.05 C ATOM 627 C LEU C 26 24.238 -0.109 -1.910 1.00 2.47 C ATOM 628 O LEU C 26 24.819 0.545 -2.802 1.00 2.55 O ATOM 629 CB LEU C 26 22.971 -1.832 -3.265 1.00 2.34 C ATOM 630 CG LEU C 26 21.774 -2.763 -3.524 1.00 2.67 C ATOM 631 CD1 LEU C 26 21.427 -3.573 -2.275 1.00 3.29 C ATOM 632 CD2 LEU C 26 20.494 -2.094 -4.029 1.00 3.48 C ATOM 0 H LEU C 26 22.187 0.585 -3.774 1.00 1.46 H new ATOM 0 HA LEU C 26 22.417 -1.017 -1.302 1.00 2.05 H new ATOM 0 HB2 LEU C 26 23.254 -1.393 -4.222 1.00 2.34 H new ATOM 0 HB3 LEU C 26 23.804 -2.456 -2.942 1.00 2.34 H new ATOM 0 HG LEU C 26 22.128 -3.398 -4.336 1.00 2.67 H new ATOM 0 HD11 LEU C 26 20.577 -4.222 -2.487 1.00 3.29 H new ATOM 0 HD12 LEU C 26 22.285 -4.180 -1.985 1.00 3.29 H new ATOM 0 HD13 LEU C 26 21.171 -2.895 -1.461 1.00 3.29 H new ATOM 0 HD21 LEU C 26 19.722 -2.849 -4.175 1.00 3.48 H new ATOM 0 HD22 LEU C 26 20.152 -1.363 -3.297 1.00 3.48 H new ATOM 0 HD23 LEU C 26 20.695 -1.593 -4.976 1.00 3.48 H new TER 644 LEU C 26