USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=3 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 :FLIP amide:sc= 0.11 F(o=-0.62,f=0.75) USER MOD Set 1.2: C 15 GLN :FLIP amide:sc= 0.639 F(o=-0.62,f=0.75) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.208 F(o=-1.6,f=-0.21) USER MOD Single : B 15 GLN : amide:sc= -0.366 K(o=-0.37,f=-3.8!) USER MOD Single : B 20 GLN : amide:sc= 0.44 K(o=0.44,f=-6.7!) USER MOD Single : C 20 GLN : amide:sc= 0.231 K(o=0.23,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -20.397 -7.160 6.611 1.00 3.13 N ATOM 2 CA GLY A 13 -20.067 -7.225 5.170 1.00 2.29 C ATOM 3 C GLY A 13 -18.563 -7.379 4.983 1.00 2.13 C ATOM 4 O GLY A 13 -17.881 -7.468 6.002 1.00 2.47 O ATOM 0 HA2 GLY A 13 -20.586 -8.064 4.708 1.00 2.29 H new ATOM 0 HA3 GLY A 13 -20.413 -6.321 4.669 1.00 2.29 H new ATOM 8 N PRO A 14 -18.053 -7.419 3.736 1.00 1.91 N ATOM 9 CA PRO A 14 -16.634 -7.609 3.457 1.00 1.93 C ATOM 10 C PRO A 14 -15.830 -6.336 3.745 1.00 1.47 C ATOM 11 O PRO A 14 -16.395 -5.265 3.941 1.00 1.31 O ATOM 12 CB PRO A 14 -16.566 -8.013 1.980 1.00 2.31 C ATOM 13 CG PRO A 14 -17.753 -7.275 1.368 1.00 2.24 C ATOM 14 CD PRO A 14 -18.797 -7.276 2.489 1.00 2.02 C ATOM 0 HA PRO A 14 -16.192 -8.372 4.097 1.00 1.93 H new ATOM 0 HB2 PRO A 14 -15.624 -7.712 1.522 1.00 2.31 H new ATOM 0 HB3 PRO A 14 -16.652 -9.092 1.852 1.00 2.31 H new ATOM 0 HG2 PRO A 14 -17.485 -6.261 1.071 1.00 2.24 H new ATOM 0 HG3 PRO A 14 -18.123 -7.781 0.476 1.00 2.24 H new ATOM 0 HD2 PRO A 14 -19.375 -6.352 2.484 1.00 2.02 H new ATOM 0 HD3 PRO A 14 -19.505 -8.095 2.361 1.00 2.02 H new ATOM 22 N GLN A 15 -14.507 -6.485 3.776 1.00 1.55 N ATOM 23 CA GLN A 15 -13.499 -5.433 3.932 1.00 1.31 C ATOM 24 C GLN A 15 -13.433 -4.472 2.732 1.00 1.22 C ATOM 25 O GLN A 15 -13.957 -4.763 1.662 1.00 1.70 O ATOM 26 CB GLN A 15 -12.158 -6.106 4.306 1.00 1.80 C ATOM 27 CG GLN A 15 -11.528 -7.057 3.266 1.00 1.47 C ATOM 28 CD GLN A 15 -10.840 -6.370 2.085 1.00 1.97 C ATOM 29 OE1 GLN A 15 -10.313 -5.178 2.241 1.00 2.87 O flip ATOM 30 NE2 GLN A 15 -10.745 -6.906 1.002 1.00 2.56 N flip ATOM 0 H GLN A 15 -14.080 -7.407 3.687 1.00 1.55 H new ATOM 0 HA GLN A 15 -13.780 -4.765 4.746 1.00 1.31 H new ATOM 0 HB2 GLN A 15 -11.436 -5.320 4.525 1.00 1.80 H new ATOM 0 HB3 GLN A 15 -12.308 -6.667 5.228 1.00 1.80 H new ATOM 0 HG2 GLN A 15 -10.799 -7.690 3.772 1.00 1.47 H new ATOM 0 HG3 GLN A 15 -12.307 -7.714 2.879 1.00 1.47 H new ATOM 0 HE21 GLN A 15 -11.146 -7.832 0.854 1.00 2.56 H new ATOM 0 HE22 GLN A 15 -10.264 -6.431 0.238 1.00 2.56 H new ATOM 39 N GLY A 16 -12.828 -3.294 2.939 1.00 0.96 N ATOM 40 CA GLY A 16 -12.826 -2.159 2.002 1.00 1.03 C ATOM 41 C GLY A 16 -11.713 -2.174 0.954 1.00 1.17 C ATOM 42 O GLY A 16 -11.222 -3.219 0.545 1.00 1.55 O ATOM 0 H GLY A 16 -12.308 -3.097 3.794 1.00 0.96 H new ATOM 0 HA2 GLY A 16 -13.786 -2.134 1.487 1.00 1.03 H new ATOM 0 HA3 GLY A 16 -12.748 -1.236 2.576 1.00 1.03 H new ATOM 46 N ILE A 17 -11.304 -0.991 0.488 1.00 1.18 N ATOM 47 CA ILE A 17 -10.294 -0.881 -0.580 1.00 1.42 C ATOM 48 C ILE A 17 -8.936 -1.380 -0.065 1.00 1.39 C ATOM 49 O ILE A 17 -8.533 -0.970 1.023 1.00 1.38 O ATOM 50 CB ILE A 17 -10.183 0.562 -1.134 1.00 1.78 C ATOM 51 CG1 ILE A 17 -11.529 1.325 -1.111 1.00 1.65 C ATOM 52 CG2 ILE A 17 -9.562 0.501 -2.542 1.00 2.55 C ATOM 53 CD1 ILE A 17 -11.500 2.713 -1.759 1.00 2.19 C ATOM 0 H ILE A 17 -11.653 -0.095 0.829 1.00 1.18 H new ATOM 0 HA ILE A 17 -10.614 -1.510 -1.411 1.00 1.42 H new ATOM 0 HB ILE A 17 -9.532 1.140 -0.478 1.00 1.78 H new ATOM 0 HG12 ILE A 17 -12.281 0.720 -1.618 1.00 1.65 H new ATOM 0 HG13 ILE A 17 -11.851 1.431 -0.075 1.00 1.65 H new ATOM 0 HG21 ILE A 17 -9.477 1.510 -2.946 1.00 2.55 H new ATOM 0 HG22 ILE A 17 -8.572 0.049 -2.484 1.00 2.55 H new ATOM 0 HG23 ILE A 17 -10.197 -0.099 -3.194 1.00 2.55 H new ATOM 0 HD11 ILE A 17 -12.489 3.166 -1.693 1.00 2.19 H new ATOM 0 HD12 ILE A 17 -10.777 3.342 -1.240 1.00 2.19 H new ATOM 0 HD13 ILE A 17 -11.213 2.620 -2.806 1.00 2.19 H new ATOM 65 N ALA A 18 -8.246 -2.238 -0.824 1.00 1.49 N ATOM 66 CA ALA A 18 -6.929 -2.806 -0.500 1.00 1.70 C ATOM 67 C ALA A 18 -5.791 -1.768 -0.629 1.00 2.05 C ATOM 68 O ALA A 18 -4.918 -1.850 -1.499 1.00 3.43 O ATOM 69 CB ALA A 18 -6.719 -4.064 -1.353 1.00 2.05 C ATOM 0 H ALA A 18 -8.604 -2.571 -1.719 1.00 1.49 H new ATOM 0 HA ALA A 18 -6.901 -3.097 0.550 1.00 1.70 H new ATOM 0 HB1 ALA A 18 -5.746 -4.499 -1.126 1.00 2.05 H new ATOM 0 HB2 ALA A 18 -7.502 -4.789 -1.131 1.00 2.05 H new ATOM 0 HB3 ALA A 18 -6.760 -3.798 -2.409 1.00 2.05 H new ATOM 75 N GLY A 19 -5.864 -0.750 0.230 1.00 0.98 N ATOM 76 CA GLY A 19 -4.993 0.420 0.240 1.00 0.98 C ATOM 77 C GLY A 19 -5.230 1.332 -0.961 1.00 1.07 C ATOM 78 O GLY A 19 -6.131 1.126 -1.770 1.00 2.06 O ATOM 0 H GLY A 19 -6.565 -0.720 0.970 1.00 0.98 H new ATOM 0 HA2 GLY A 19 -5.157 0.984 1.159 1.00 0.98 H new ATOM 0 HA3 GLY A 19 -3.953 0.095 0.246 1.00 0.98 H new ATOM 82 N GLN A 20 -4.408 2.365 -1.068 1.00 0.95 N ATOM 83 CA GLN A 20 -3.961 2.877 -2.366 1.00 1.12 C ATOM 84 C GLN A 20 -2.497 2.490 -2.583 1.00 1.05 C ATOM 85 O GLN A 20 -1.769 2.313 -1.607 1.00 1.10 O ATOM 86 CB GLN A 20 -4.118 4.406 -2.423 1.00 1.31 C ATOM 87 CG GLN A 20 -5.582 4.845 -2.283 1.00 1.45 C ATOM 88 CD GLN A 20 -6.499 4.178 -3.310 1.00 2.75 C ATOM 89 OE1 GLN A 20 -7.721 3.868 -2.957 1.00 3.73 O flip ATOM 90 NE2 GLN A 20 -6.106 3.867 -4.425 1.00 3.25 N flip ATOM 0 H GLN A 20 -4.031 2.873 -0.267 1.00 0.95 H new ATOM 0 HA GLN A 20 -4.574 2.440 -3.154 1.00 1.12 H new ATOM 0 HB2 GLN A 20 -3.527 4.860 -1.628 1.00 1.31 H new ATOM 0 HB3 GLN A 20 -3.719 4.775 -3.368 1.00 1.31 H new ATOM 0 HG2 GLN A 20 -5.934 4.607 -1.279 1.00 1.45 H new ATOM 0 HG3 GLN A 20 -5.645 5.927 -2.395 1.00 1.45 H new ATOM 0 HE21 GLN A 20 -5.157 4.101 -4.715 1.00 3.25 H new ATOM 0 HE22 GLN A 20 -6.728 3.373 -5.065 1.00 3.25 H new ATOM 99 N ARG A 21 -2.041 2.392 -3.835 1.00 1.11 N ATOM 100 CA ARG A 21 -0.619 2.243 -4.159 1.00 1.24 C ATOM 101 C ARG A 21 0.093 3.568 -3.864 1.00 1.50 C ATOM 102 O ARG A 21 -0.115 4.547 -4.570 1.00 1.72 O ATOM 103 CB ARG A 21 -0.485 1.811 -5.621 1.00 1.49 C ATOM 104 CG ARG A 21 0.973 1.590 -6.053 1.00 2.06 C ATOM 105 CD ARG A 21 0.945 1.005 -7.467 1.00 2.64 C ATOM 106 NE ARG A 21 2.288 0.784 -8.044 1.00 3.51 N ATOM 107 CZ ARG A 21 2.697 -0.308 -8.692 1.00 3.84 C ATOM 108 NH1 ARG A 21 2.006 -1.428 -8.702 1.00 3.54 N ATOM 109 NH2 ARG A 21 3.832 -0.291 -9.360 1.00 5.09 N ATOM 0 H ARG A 21 -2.648 2.414 -4.654 1.00 1.11 H new ATOM 0 HA ARG A 21 -0.148 1.473 -3.548 1.00 1.24 H new ATOM 0 HB2 ARG A 21 -1.047 0.890 -5.774 1.00 1.49 H new ATOM 0 HB3 ARG A 21 -0.936 2.570 -6.261 1.00 1.49 H new ATOM 0 HG2 ARG A 21 1.525 2.530 -6.037 1.00 2.06 H new ATOM 0 HG3 ARG A 21 1.479 0.911 -5.366 1.00 2.06 H new ATOM 0 HD2 ARG A 21 0.407 0.057 -7.448 1.00 2.64 H new ATOM 0 HD3 ARG A 21 0.385 1.677 -8.118 1.00 2.64 H new ATOM 0 HE ARG A 21 2.966 1.538 -7.936 1.00 3.51 H new ATOM 0 HH11 ARG A 21 1.120 -1.485 -8.201 1.00 3.54 H new ATOM 0 HH12 ARG A 21 2.357 -2.239 -9.211 1.00 3.54 H new ATOM 0 HH21 ARG A 21 4.398 0.557 -9.382 1.00 5.09 H new ATOM 0 HH22 ARG A 21 4.145 -1.126 -9.855 1.00 5.09 H new ATOM 123 N GLY A 22 0.884 3.579 -2.791 1.00 1.86 N ATOM 124 CA GLY A 22 1.315 4.794 -2.080 1.00 2.59 C ATOM 125 C GLY A 22 2.417 5.546 -2.808 1.00 2.80 C ATOM 126 O GLY A 22 2.132 6.533 -3.475 1.00 4.36 O ATOM 0 H GLY A 22 1.255 2.724 -2.378 1.00 1.86 H new ATOM 0 HA2 GLY A 22 0.458 5.454 -1.947 1.00 2.59 H new ATOM 0 HA3 GLY A 22 1.665 4.521 -1.084 1.00 2.59 H new ATOM 130 N VAL A 23 3.670 5.110 -2.648 1.00 1.49 N ATOM 131 CA VAL A 23 4.848 5.751 -3.256 1.00 1.57 C ATOM 132 C VAL A 23 5.912 4.686 -3.498 1.00 1.49 C ATOM 133 O VAL A 23 5.943 3.677 -2.799 1.00 1.56 O ATOM 134 CB VAL A 23 5.434 6.913 -2.408 1.00 1.75 C ATOM 135 CG1 VAL A 23 4.655 8.226 -2.550 1.00 2.52 C ATOM 136 CG2 VAL A 23 5.572 6.569 -0.916 1.00 2.22 C ATOM 0 H VAL A 23 3.902 4.291 -2.086 1.00 1.49 H new ATOM 0 HA VAL A 23 4.526 6.203 -4.194 1.00 1.57 H new ATOM 0 HB VAL A 23 6.431 7.058 -2.824 1.00 1.75 H new ATOM 0 HG11 VAL A 23 5.119 8.993 -1.931 1.00 2.52 H new ATOM 0 HG12 VAL A 23 4.666 8.545 -3.592 1.00 2.52 H new ATOM 0 HG13 VAL A 23 3.625 8.074 -2.228 1.00 2.52 H new ATOM 0 HG21 VAL A 23 5.987 7.424 -0.382 1.00 2.22 H new ATOM 0 HG22 VAL A 23 4.591 6.327 -0.506 1.00 2.22 H new ATOM 0 HG23 VAL A 23 6.236 5.712 -0.800 1.00 2.22 H new ATOM 146 N VAL A 24 6.762 4.903 -4.501 1.00 1.62 N ATOM 147 CA VAL A 24 7.855 4.002 -4.924 1.00 1.59 C ATOM 148 C VAL A 24 8.928 3.779 -3.838 1.00 1.54 C ATOM 149 O VAL A 24 9.038 4.561 -2.891 1.00 1.78 O ATOM 150 CB VAL A 24 8.526 4.527 -6.219 1.00 1.89 C ATOM 151 CG1 VAL A 24 7.531 4.430 -7.389 1.00 2.29 C ATOM 152 CG2 VAL A 24 9.000 5.988 -6.101 1.00 2.51 C ATOM 0 H VAL A 24 6.713 5.747 -5.072 1.00 1.62 H new ATOM 0 HA VAL A 24 7.387 3.035 -5.110 1.00 1.59 H new ATOM 0 HB VAL A 24 9.404 3.905 -6.392 1.00 1.89 H new ATOM 0 HG11 VAL A 24 8.003 4.799 -8.300 1.00 2.29 H new ATOM 0 HG12 VAL A 24 7.235 3.390 -7.530 1.00 2.29 H new ATOM 0 HG13 VAL A 24 6.649 5.032 -7.168 1.00 2.29 H new ATOM 0 HG21 VAL A 24 9.461 6.298 -7.039 1.00 2.51 H new ATOM 0 HG22 VAL A 24 8.147 6.631 -5.886 1.00 2.51 H new ATOM 0 HG23 VAL A 24 9.728 6.070 -5.294 1.00 2.51 H new ATOM 162 N GLY A 25 9.744 2.722 -3.995 1.00 1.39 N ATOM 163 CA GLY A 25 11.086 2.648 -3.388 1.00 1.37 C ATOM 164 C GLY A 25 12.066 3.613 -4.073 1.00 1.60 C ATOM 165 O GLY A 25 11.638 4.571 -4.712 1.00 2.36 O ATOM 0 H GLY A 25 9.494 1.899 -4.543 1.00 1.39 H new ATOM 0 HA2 GLY A 25 11.020 2.887 -2.326 1.00 1.37 H new ATOM 0 HA3 GLY A 25 11.465 1.629 -3.463 1.00 1.37 H new ATOM 169 N LEU A 26 13.374 3.391 -3.923 1.00 1.26 N ATOM 170 CA LEU A 26 14.426 4.207 -4.555 1.00 1.45 C ATOM 171 C LEU A 26 15.591 3.325 -5.043 1.00 1.13 C ATOM 172 O LEU A 26 15.711 2.190 -4.584 1.00 0.90 O ATOM 173 CB LEU A 26 14.953 5.272 -3.565 1.00 1.90 C ATOM 174 CG LEU A 26 13.957 6.370 -3.147 1.00 2.51 C ATOM 175 CD1 LEU A 26 14.559 7.210 -2.010 1.00 3.44 C ATOM 176 CD2 LEU A 26 13.596 7.297 -4.318 1.00 2.66 C ATOM 0 H LEU A 26 13.742 2.630 -3.352 1.00 1.26 H new ATOM 0 HA LEU A 26 13.987 4.709 -5.417 1.00 1.45 H new ATOM 0 HB2 LEU A 26 15.297 4.762 -2.665 1.00 1.90 H new ATOM 0 HB3 LEU A 26 15.824 5.752 -4.011 1.00 1.90 H new ATOM 0 HG LEU A 26 13.045 5.874 -2.814 1.00 2.51 H new ATOM 0 HD11 LEU A 26 13.852 7.986 -1.717 1.00 3.44 H new ATOM 0 HD12 LEU A 26 14.768 6.568 -1.155 1.00 3.44 H new ATOM 0 HD13 LEU A 26 15.485 7.673 -2.351 1.00 3.44 H new ATOM 0 HD21 LEU A 26 12.891 8.056 -3.978 1.00 2.66 H new ATOM 0 HD22 LEU A 26 14.499 7.781 -4.690 1.00 2.66 H new ATOM 0 HD23 LEU A 26 13.141 6.713 -5.118 1.00 2.66 H new ATOM 188 N PRO A 27 16.445 3.822 -5.954 1.00 1.35 N ATOM 189 CA PRO A 27 17.812 3.350 -6.131 1.00 1.32 C ATOM 190 C PRO A 27 18.736 4.105 -5.161 1.00 1.46 C ATOM 191 O PRO A 27 18.260 4.663 -4.169 1.00 1.69 O ATOM 192 CB PRO A 27 18.091 3.648 -7.612 1.00 1.68 C ATOM 193 CG PRO A 27 17.376 4.983 -7.825 1.00 1.95 C ATOM 194 CD PRO A 27 16.171 4.912 -6.882 1.00 1.78 C ATOM 0 HA PRO A 27 17.975 2.295 -5.910 1.00 1.32 H new ATOM 0 HB2 PRO A 27 19.159 3.723 -7.816 1.00 1.68 H new ATOM 0 HB3 PRO A 27 17.696 2.868 -8.264 1.00 1.68 H new ATOM 0 HG2 PRO A 27 18.023 5.826 -7.583 1.00 1.95 H new ATOM 0 HG3 PRO A 27 17.065 5.108 -8.862 1.00 1.95 H new ATOM 0 HD2 PRO A 27 16.038 5.853 -6.349 1.00 1.78 H new ATOM 0 HD3 PRO A 27 15.252 4.728 -7.438 1.00 1.78 H new ATOM 202 N GLY A 28 20.039 4.138 -5.462 1.00 1.59 N ATOM 203 CA GLY A 28 20.883 5.288 -5.090 1.00 2.02 C ATOM 204 C GLY A 28 20.579 6.535 -5.927 1.00 2.59 C ATOM 205 O GLY A 28 20.440 6.377 -7.160 1.00 2.91 O ATOM 206 OXT GLY A 28 20.498 7.633 -5.332 1.00 3.00 O ATOM 0 H GLY A 28 20.531 3.393 -5.956 1.00 1.59 H new ATOM 0 HA2 GLY A 28 20.734 5.518 -4.035 1.00 2.02 H new ATOM 0 HA3 GLY A 28 21.932 5.019 -5.213 1.00 2.02 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -19.761 -1.815 9.129 1.00 2.16 N ATOM 212 CA PRO B 12 -20.281 -1.993 7.754 1.00 1.70 C ATOM 213 C PRO B 12 -19.675 -3.244 7.080 1.00 1.39 C ATOM 214 O PRO B 12 -20.060 -4.364 7.423 1.00 1.57 O ATOM 215 CB PRO B 12 -20.059 -0.636 7.056 1.00 1.85 C ATOM 216 CG PRO B 12 -20.011 0.393 8.197 1.00 2.21 C ATOM 217 CD PRO B 12 -20.179 -0.441 9.464 1.00 2.33 C ATOM 0 HA PRO B 12 -21.346 -2.221 7.706 1.00 1.70 H new ATOM 0 HB2 PRO B 12 -19.132 -0.634 6.483 1.00 1.85 H new ATOM 0 HB3 PRO B 12 -20.866 -0.414 6.358 1.00 1.85 H new ATOM 0 HG2 PRO B 12 -19.067 0.938 8.202 1.00 2.21 H new ATOM 0 HG3 PRO B 12 -20.806 1.133 8.099 1.00 2.21 H new ATOM 0 HD2 PRO B 12 -19.571 -0.039 10.275 1.00 2.33 H new ATOM 0 HD3 PRO B 12 -21.215 -0.424 9.803 1.00 2.33 H new ATOM 225 N GLY B 13 -18.652 -3.095 6.235 1.00 1.11 N ATOM 226 CA GLY B 13 -17.425 -3.889 6.409 1.00 0.91 C ATOM 227 C GLY B 13 -16.671 -3.528 7.704 1.00 1.05 C ATOM 228 O GLY B 13 -17.149 -2.672 8.461 1.00 1.34 O ATOM 0 H GLY B 13 -18.642 -2.452 5.443 1.00 1.11 H new ATOM 0 HA2 GLY B 13 -17.680 -4.949 6.424 1.00 0.91 H new ATOM 0 HA3 GLY B 13 -16.769 -3.731 5.553 1.00 0.91 H new ATOM 232 N PRO B 14 -15.518 -4.170 7.954 1.00 1.09 N ATOM 233 CA PRO B 14 -14.468 -3.681 8.843 1.00 1.35 C ATOM 234 C PRO B 14 -13.721 -2.534 8.127 1.00 1.40 C ATOM 235 O PRO B 14 -14.358 -1.682 7.513 1.00 2.42 O ATOM 236 CB PRO B 14 -13.629 -4.935 9.135 1.00 1.55 C ATOM 237 CG PRO B 14 -13.679 -5.686 7.805 1.00 1.40 C ATOM 238 CD PRO B 14 -15.109 -5.420 7.331 1.00 1.13 C ATOM 0 HA PRO B 14 -14.799 -3.245 9.785 1.00 1.35 H new ATOM 0 HB2 PRO B 14 -12.608 -4.682 9.420 1.00 1.55 H new ATOM 0 HB3 PRO B 14 -14.050 -5.524 9.949 1.00 1.55 H new ATOM 0 HG2 PRO B 14 -12.940 -5.309 7.098 1.00 1.40 H new ATOM 0 HG3 PRO B 14 -13.485 -6.751 7.932 1.00 1.40 H new ATOM 0 HD2 PRO B 14 -15.151 -5.345 6.244 1.00 1.13 H new ATOM 0 HD3 PRO B 14 -15.773 -6.235 7.621 1.00 1.13 H new ATOM 246 N GLN B 15 -12.389 -2.500 8.168 1.00 1.07 N ATOM 247 CA GLN B 15 -11.568 -1.559 7.403 1.00 0.96 C ATOM 248 C GLN B 15 -11.261 -2.093 5.990 1.00 0.89 C ATOM 249 O GLN B 15 -11.765 -3.143 5.591 1.00 1.27 O ATOM 250 CB GLN B 15 -10.278 -1.273 8.206 1.00 1.21 C ATOM 251 CG GLN B 15 -9.825 0.191 8.101 1.00 1.86 C ATOM 252 CD GLN B 15 -10.845 1.117 8.755 1.00 3.44 C ATOM 253 OE1 GLN B 15 -11.803 1.565 8.152 1.00 4.57 O ATOM 254 NE2 GLN B 15 -10.727 1.387 10.033 1.00 4.42 N ATOM 0 H GLN B 15 -11.839 -3.137 8.744 1.00 1.07 H new ATOM 0 HA GLN B 15 -12.116 -0.628 7.258 1.00 0.96 H new ATOM 0 HB2 GLN B 15 -10.445 -1.523 9.254 1.00 1.21 H new ATOM 0 HB3 GLN B 15 -9.480 -1.922 7.846 1.00 1.21 H new ATOM 0 HG2 GLN B 15 -8.855 0.312 8.582 1.00 1.86 H new ATOM 0 HG3 GLN B 15 -9.698 0.464 7.053 1.00 1.86 H new ATOM 0 HE21 GLN B 15 -9.933 1.023 10.560 1.00 4.42 H new ATOM 0 HE22 GLN B 15 -11.429 1.961 10.500 1.00 4.42 H new ATOM 263 N GLY B 16 -10.404 -1.397 5.234 1.00 0.79 N ATOM 264 CA GLY B 16 -9.696 -1.981 4.085 1.00 0.79 C ATOM 265 C GLY B 16 -8.378 -2.649 4.498 1.00 0.97 C ATOM 266 O GLY B 16 -7.805 -2.330 5.539 1.00 1.11 O ATOM 0 H GLY B 16 -10.181 -0.416 5.399 1.00 0.79 H new ATOM 0 HA2 GLY B 16 -10.338 -2.716 3.600 1.00 0.79 H new ATOM 0 HA3 GLY B 16 -9.492 -1.201 3.351 1.00 0.79 H new ATOM 270 N ILE B 17 -7.880 -3.576 3.676 1.00 1.11 N ATOM 271 CA ILE B 17 -6.559 -4.222 3.848 1.00 1.34 C ATOM 272 C ILE B 17 -5.447 -3.275 3.357 1.00 1.21 C ATOM 273 O ILE B 17 -5.702 -2.401 2.539 1.00 1.20 O ATOM 274 CB ILE B 17 -6.565 -5.615 3.155 1.00 1.71 C ATOM 275 CG1 ILE B 17 -7.503 -6.566 3.941 1.00 2.74 C ATOM 276 CG2 ILE B 17 -5.161 -6.243 3.052 1.00 2.06 C ATOM 277 CD1 ILE B 17 -7.773 -7.911 3.253 1.00 3.27 C ATOM 0 H ILE B 17 -8.385 -3.910 2.856 1.00 1.11 H new ATOM 0 HA ILE B 17 -6.350 -4.408 4.901 1.00 1.34 H new ATOM 0 HB ILE B 17 -6.921 -5.470 2.135 1.00 1.71 H new ATOM 0 HG12 ILE B 17 -7.067 -6.756 4.922 1.00 2.74 H new ATOM 0 HG13 ILE B 17 -8.454 -6.061 4.107 1.00 2.74 H new ATOM 0 HG21 ILE B 17 -5.231 -7.213 2.560 1.00 2.06 H new ATOM 0 HG22 ILE B 17 -4.511 -5.588 2.472 1.00 2.06 H new ATOM 0 HG23 ILE B 17 -4.746 -6.373 4.052 1.00 2.06 H new ATOM 0 HD11 ILE B 17 -8.438 -8.510 3.874 1.00 3.27 H new ATOM 0 HD12 ILE B 17 -8.241 -7.737 2.284 1.00 3.27 H new ATOM 0 HD13 ILE B 17 -6.832 -8.443 3.111 1.00 3.27 H new ATOM 289 N ALA B 18 -4.220 -3.399 3.869 1.00 1.23 N ATOM 290 CA ALA B 18 -3.091 -2.573 3.427 1.00 1.23 C ATOM 291 C ALA B 18 -2.707 -2.783 1.943 1.00 1.21 C ATOM 292 O ALA B 18 -2.849 -3.872 1.388 1.00 1.30 O ATOM 293 CB ALA B 18 -1.898 -2.838 4.353 1.00 1.44 C ATOM 0 H ALA B 18 -3.981 -4.071 4.598 1.00 1.23 H new ATOM 0 HA ALA B 18 -3.398 -1.529 3.492 1.00 1.23 H new ATOM 0 HB1 ALA B 18 -1.050 -2.231 4.037 1.00 1.44 H new ATOM 0 HB2 ALA B 18 -2.168 -2.580 5.377 1.00 1.44 H new ATOM 0 HB3 ALA B 18 -1.627 -3.893 4.304 1.00 1.44 H new ATOM 299 N GLY B 19 -2.175 -1.723 1.327 1.00 1.24 N ATOM 300 CA GLY B 19 -1.801 -1.654 -0.086 1.00 1.38 C ATOM 301 C GLY B 19 -0.385 -2.139 -0.385 1.00 1.58 C ATOM 302 O GLY B 19 0.436 -2.376 0.501 1.00 1.93 O ATOM 0 H GLY B 19 -1.986 -0.852 1.823 1.00 1.24 H new ATOM 0 HA2 GLY B 19 -2.506 -2.249 -0.666 1.00 1.38 H new ATOM 0 HA3 GLY B 19 -1.899 -0.623 -0.426 1.00 1.38 H new ATOM 306 N GLN B 20 -0.088 -2.267 -1.676 1.00 1.68 N ATOM 307 CA GLN B 20 1.168 -2.811 -2.190 1.00 2.10 C ATOM 308 C GLN B 20 2.339 -1.839 -1.988 1.00 1.44 C ATOM 309 O GLN B 20 2.253 -0.681 -2.393 1.00 1.12 O ATOM 310 CB GLN B 20 0.997 -3.192 -3.665 1.00 2.94 C ATOM 311 CG GLN B 20 0.631 -2.000 -4.572 1.00 3.67 C ATOM 312 CD GLN B 20 -0.246 -2.423 -5.737 1.00 4.15 C ATOM 313 OE1 GLN B 20 0.079 -2.232 -6.897 1.00 4.63 O ATOM 314 NE2 GLN B 20 -1.392 -3.008 -5.483 1.00 4.49 N ATOM 0 H GLN B 20 -0.733 -1.987 -2.415 1.00 1.68 H new ATOM 0 HA GLN B 20 1.414 -3.708 -1.622 1.00 2.10 H new ATOM 0 HB2 GLN B 20 1.923 -3.641 -4.025 1.00 2.94 H new ATOM 0 HB3 GLN B 20 0.220 -3.952 -3.748 1.00 2.94 H new ATOM 0 HG2 GLN B 20 0.113 -1.242 -3.984 1.00 3.67 H new ATOM 0 HG3 GLN B 20 1.543 -1.540 -4.952 1.00 3.67 H new ATOM 0 HE21 GLN B 20 -1.677 -3.174 -4.518 1.00 4.49 H new ATOM 0 HE22 GLN B 20 -1.998 -3.297 -6.251 1.00 4.49 H new ATOM 323 N ARG B 21 3.443 -2.312 -1.395 1.00 1.55 N ATOM 324 CA ARG B 21 4.631 -1.484 -1.162 1.00 1.29 C ATOM 325 C ARG B 21 5.242 -0.982 -2.483 1.00 0.97 C ATOM 326 O ARG B 21 5.115 -1.631 -3.522 1.00 1.17 O ATOM 327 CB ARG B 21 5.658 -2.240 -0.286 1.00 1.79 C ATOM 328 CG ARG B 21 6.298 -1.273 0.713 1.00 1.59 C ATOM 329 CD ARG B 21 7.172 -1.926 1.782 1.00 1.62 C ATOM 330 NE ARG B 21 7.832 -0.861 2.554 1.00 2.86 N ATOM 331 CZ ARG B 21 7.805 -0.622 3.856 1.00 3.87 C ATOM 332 NH1 ARG B 21 7.225 -1.425 4.730 1.00 3.80 N ATOM 333 NH2 ARG B 21 8.384 0.485 4.270 1.00 5.62 N ATOM 0 H ARG B 21 3.537 -3.273 -1.066 1.00 1.55 H new ATOM 0 HA ARG B 21 4.324 -0.595 -0.611 1.00 1.29 H new ATOM 0 HB2 ARG B 21 5.166 -3.054 0.246 1.00 1.79 H new ATOM 0 HB3 ARG B 21 6.427 -2.689 -0.916 1.00 1.79 H new ATOM 0 HG2 ARG B 21 6.903 -0.554 0.161 1.00 1.59 H new ATOM 0 HG3 ARG B 21 5.506 -0.710 1.208 1.00 1.59 H new ATOM 0 HD2 ARG B 21 6.566 -2.551 2.438 1.00 1.62 H new ATOM 0 HD3 ARG B 21 7.915 -2.576 1.320 1.00 1.62 H new ATOM 0 HE ARG B 21 8.394 -0.210 2.005 1.00 2.86 H new ATOM 0 HH11 ARG B 21 6.767 -2.279 4.412 1.00 3.80 H new ATOM 0 HH12 ARG B 21 7.235 -1.191 5.723 1.00 3.80 H new ATOM 0 HH21 ARG B 21 8.826 1.112 3.597 1.00 5.62 H new ATOM 0 HH22 ARG B 21 8.391 0.716 5.263 1.00 5.62 H new ATOM 347 N GLY B 22 5.934 0.159 -2.442 1.00 1.21 N ATOM 348 CA GLY B 22 6.567 0.784 -3.612 1.00 1.60 C ATOM 349 C GLY B 22 7.628 -0.068 -4.311 1.00 1.38 C ATOM 350 O GLY B 22 8.229 -0.943 -3.698 1.00 1.73 O ATOM 0 H GLY B 22 6.074 0.686 -1.580 1.00 1.21 H new ATOM 0 HA2 GLY B 22 5.791 1.034 -4.335 1.00 1.60 H new ATOM 0 HA3 GLY B 22 7.025 1.722 -3.299 1.00 1.60 H new ATOM 354 N VAL B 23 7.900 0.246 -5.584 1.00 1.48 N ATOM 355 CA VAL B 23 8.870 -0.489 -6.416 1.00 1.69 C ATOM 356 C VAL B 23 10.311 -0.015 -6.240 1.00 1.48 C ATOM 357 O VAL B 23 10.573 1.180 -6.204 1.00 1.72 O ATOM 358 CB VAL B 23 8.489 -0.533 -7.913 1.00 2.47 C ATOM 359 CG1 VAL B 23 7.280 -1.462 -8.122 1.00 3.70 C ATOM 360 CG2 VAL B 23 8.152 0.846 -8.501 1.00 3.26 C ATOM 0 H VAL B 23 7.452 1.022 -6.072 1.00 1.48 H new ATOM 0 HA VAL B 23 8.819 -1.510 -6.038 1.00 1.69 H new ATOM 0 HB VAL B 23 9.369 -0.907 -8.436 1.00 2.47 H new ATOM 0 HG11 VAL B 23 7.019 -1.487 -9.180 1.00 3.70 H new ATOM 0 HG12 VAL B 23 7.532 -2.468 -7.787 1.00 3.70 H new ATOM 0 HG13 VAL B 23 6.432 -1.090 -7.547 1.00 3.70 H new ATOM 0 HG21 VAL B 23 7.894 0.739 -9.555 1.00 3.26 H new ATOM 0 HG22 VAL B 23 7.307 1.275 -7.962 1.00 3.26 H new ATOM 0 HG23 VAL B 23 9.016 1.504 -8.404 1.00 3.26 H new ATOM 370 N VAL B 24 11.218 -0.982 -6.108 1.00 1.46 N ATOM 371 CA VAL B 24 12.596 -0.820 -5.608 1.00 1.36 C ATOM 372 C VAL B 24 13.607 -0.484 -6.716 1.00 1.33 C ATOM 373 O VAL B 24 13.327 -0.708 -7.893 1.00 1.50 O ATOM 374 CB VAL B 24 13.047 -2.086 -4.839 1.00 1.59 C ATOM 375 CG1 VAL B 24 11.997 -2.477 -3.780 1.00 2.33 C ATOM 376 CG2 VAL B 24 13.277 -3.307 -5.749 1.00 2.38 C ATOM 0 H VAL B 24 11.009 -1.949 -6.357 1.00 1.46 H new ATOM 0 HA VAL B 24 12.578 0.033 -4.930 1.00 1.36 H new ATOM 0 HB VAL B 24 13.998 -1.822 -4.376 1.00 1.59 H new ATOM 0 HG11 VAL B 24 12.330 -3.369 -3.249 1.00 2.33 H new ATOM 0 HG12 VAL B 24 11.872 -1.658 -3.071 1.00 2.33 H new ATOM 0 HG13 VAL B 24 11.045 -2.681 -4.270 1.00 2.33 H new ATOM 0 HG21 VAL B 24 13.591 -4.158 -5.144 1.00 2.38 H new ATOM 0 HG22 VAL B 24 12.351 -3.553 -6.268 1.00 2.38 H new ATOM 0 HG23 VAL B 24 14.052 -3.075 -6.480 1.00 2.38 H new ATOM 386 N GLY B 25 14.778 0.037 -6.331 1.00 1.33 N ATOM 387 CA GLY B 25 15.885 0.370 -7.232 1.00 1.50 C ATOM 388 C GLY B 25 17.033 -0.639 -7.185 1.00 1.50 C ATOM 389 O GLY B 25 16.807 -1.835 -7.357 1.00 1.83 O ATOM 0 H GLY B 25 14.987 0.244 -5.354 1.00 1.33 H new ATOM 0 HA2 GLY B 25 15.507 0.431 -8.252 1.00 1.50 H new ATOM 0 HA3 GLY B 25 16.268 1.357 -6.974 1.00 1.50 H new ATOM 393 N LEU B 26 18.274 -0.156 -7.047 1.00 1.34 N ATOM 394 CA LEU B 26 19.481 -0.831 -7.530 1.00 1.60 C ATOM 395 C LEU B 26 20.768 -0.123 -7.059 1.00 1.48 C ATOM 396 O LEU B 26 20.723 1.093 -6.824 1.00 1.41 O ATOM 397 CB LEU B 26 19.439 -0.925 -9.076 1.00 2.14 C ATOM 398 CG LEU B 26 19.343 0.445 -9.801 1.00 2.43 C ATOM 399 CD1 LEU B 26 20.681 0.896 -10.399 1.00 3.64 C ATOM 400 CD2 LEU B 26 18.286 0.396 -10.914 1.00 2.32 C ATOM 0 H LEU B 26 18.469 0.733 -6.587 1.00 1.34 H new ATOM 0 HA LEU B 26 19.501 -1.835 -7.106 1.00 1.60 H new ATOM 0 HB2 LEU B 26 20.334 -1.442 -9.421 1.00 2.14 H new ATOM 0 HB3 LEU B 26 18.585 -1.537 -9.367 1.00 2.14 H new ATOM 0 HG LEU B 26 19.055 1.172 -9.042 1.00 2.43 H new ATOM 0 HD11 LEU B 26 20.553 1.859 -10.893 1.00 3.64 H new ATOM 0 HD12 LEU B 26 21.421 0.991 -9.604 1.00 3.64 H new ATOM 0 HD13 LEU B 26 21.022 0.158 -11.126 1.00 3.64 H new ATOM 0 HD21 LEU B 26 18.234 1.365 -11.410 1.00 2.32 H new ATOM 0 HD22 LEU B 26 18.558 -0.369 -11.641 1.00 2.32 H new ATOM 0 HD23 LEU B 26 17.314 0.157 -10.482 1.00 2.32 H new ATOM 412 N PRO B 27 21.882 -0.878 -6.952 1.00 1.68 N ATOM 413 CA PRO B 27 23.256 -0.384 -7.062 1.00 1.83 C ATOM 414 C PRO B 27 23.743 -0.307 -8.528 1.00 2.24 C ATOM 415 O PRO B 27 23.173 -1.029 -9.382 1.00 2.42 O ATOM 416 CB PRO B 27 24.085 -1.422 -6.305 1.00 1.95 C ATOM 417 CG PRO B 27 23.397 -2.725 -6.712 1.00 2.18 C ATOM 418 CD PRO B 27 21.922 -2.332 -6.828 1.00 1.96 C ATOM 0 HA PRO B 27 23.341 0.628 -6.667 1.00 1.83 H new ATOM 0 HB2 PRO B 27 25.134 -1.403 -6.601 1.00 1.95 H new ATOM 0 HB3 PRO B 27 24.055 -1.263 -5.227 1.00 1.95 H new ATOM 0 HG2 PRO B 27 23.786 -3.106 -7.656 1.00 2.18 H new ATOM 0 HG3 PRO B 27 23.546 -3.507 -5.967 1.00 2.18 H new ATOM 0 HD2 PRO B 27 21.462 -2.807 -7.695 1.00 1.96 H new ATOM 0 HD3 PRO B 27 21.364 -2.661 -5.951 1.00 1.96 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -21.764 0.550 2.814 1.00 2.44 N ATOM 428 CA PRO C 11 -20.421 0.261 2.242 1.00 2.19 C ATOM 429 C PRO C 11 -19.770 -0.983 2.891 1.00 1.70 C ATOM 430 O PRO C 11 -20.223 -1.406 3.966 1.00 1.58 O ATOM 431 CB PRO C 11 -19.577 1.522 2.476 1.00 2.35 C ATOM 432 CG PRO C 11 -20.085 2.007 3.833 1.00 2.42 C ATOM 433 CD PRO C 11 -21.576 1.665 3.776 1.00 2.52 C ATOM 0 HA PRO C 11 -20.497 0.026 1.180 1.00 2.19 H new ATOM 0 HB2 PRO C 11 -18.510 1.299 2.497 1.00 2.35 H new ATOM 0 HB3 PRO C 11 -19.732 2.266 1.694 1.00 2.35 H new ATOM 0 HG2 PRO C 11 -19.584 1.500 4.658 1.00 2.42 H new ATOM 0 HG3 PRO C 11 -19.920 3.076 3.969 1.00 2.42 H new ATOM 0 HD2 PRO C 11 -21.938 1.379 4.764 1.00 2.52 H new ATOM 0 HD3 PRO C 11 -22.153 2.536 3.465 1.00 2.52 H new ATOM 443 N PRO C 12 -18.719 -1.547 2.265 1.00 1.59 N ATOM 444 CA PRO C 12 -17.790 -2.466 2.910 1.00 1.31 C ATOM 445 C PRO C 12 -16.914 -1.655 3.887 1.00 1.18 C ATOM 446 O PRO C 12 -17.455 -0.833 4.632 1.00 1.28 O ATOM 447 CB PRO C 12 -17.059 -3.133 1.740 1.00 1.65 C ATOM 448 CG PRO C 12 -16.987 -2.042 0.681 1.00 1.94 C ATOM 449 CD PRO C 12 -18.283 -1.261 0.898 1.00 1.94 C ATOM 0 HA PRO C 12 -18.231 -3.247 3.530 1.00 1.31 H new ATOM 0 HB2 PRO C 12 -16.065 -3.472 2.032 1.00 1.65 H new ATOM 0 HB3 PRO C 12 -17.600 -4.007 1.377 1.00 1.65 H new ATOM 0 HG2 PRO C 12 -16.109 -1.410 0.813 1.00 1.94 H new ATOM 0 HG3 PRO C 12 -16.932 -2.459 -0.324 1.00 1.94 H new ATOM 0 HD2 PRO C 12 -18.119 -0.192 0.759 1.00 1.94 H new ATOM 0 HD3 PRO C 12 -19.043 -1.563 0.178 1.00 1.94 H new ATOM 457 N GLY C 13 -15.592 -1.843 3.909 1.00 1.08 N ATOM 458 CA GLY C 13 -14.692 -0.868 4.538 1.00 1.10 C ATOM 459 C GLY C 13 -14.551 0.396 3.671 1.00 1.10 C ATOM 460 O GLY C 13 -14.928 0.370 2.497 1.00 1.20 O ATOM 0 H GLY C 13 -15.123 -2.653 3.503 1.00 1.08 H new ATOM 0 HA2 GLY C 13 -15.075 -0.597 5.522 1.00 1.10 H new ATOM 0 HA3 GLY C 13 -13.712 -1.319 4.691 1.00 1.10 H new ATOM 464 N PRO C 14 -14.000 1.498 4.211 1.00 1.30 N ATOM 465 CA PRO C 14 -13.835 2.746 3.472 1.00 1.62 C ATOM 466 C PRO C 14 -12.587 2.755 2.577 1.00 1.83 C ATOM 467 O PRO C 14 -12.641 3.307 1.486 1.00 3.50 O ATOM 468 CB PRO C 14 -13.739 3.824 4.557 1.00 1.98 C ATOM 469 CG PRO C 14 -13.088 3.095 5.734 1.00 1.92 C ATOM 470 CD PRO C 14 -13.625 1.668 5.607 1.00 1.50 C ATOM 0 HA PRO C 14 -14.665 2.905 2.784 1.00 1.62 H new ATOM 0 HB2 PRO C 14 -13.137 4.671 4.228 1.00 1.98 H new ATOM 0 HB3 PRO C 14 -14.722 4.215 4.822 1.00 1.98 H new ATOM 0 HG2 PRO C 14 -12.000 3.122 5.672 1.00 1.92 H new ATOM 0 HG3 PRO C 14 -13.364 3.545 6.688 1.00 1.92 H new ATOM 0 HD2 PRO C 14 -12.868 0.940 5.898 1.00 1.50 H new ATOM 0 HD3 PRO C 14 -14.483 1.515 6.262 1.00 1.50 H new ATOM 478 N GLN C 15 -11.474 2.165 3.029 1.00 0.98 N ATOM 479 CA GLN C 15 -10.104 2.410 2.607 1.00 0.86 C ATOM 480 C GLN C 15 -9.185 1.670 3.598 1.00 0.80 C ATOM 481 O GLN C 15 -9.391 1.746 4.808 1.00 1.23 O ATOM 482 CB GLN C 15 -9.793 3.930 2.586 1.00 0.97 C ATOM 483 CG GLN C 15 -8.385 4.282 2.082 1.00 1.02 C ATOM 484 CD GLN C 15 -8.140 3.711 0.701 1.00 1.18 C ATOM 485 OE1 GLN C 15 -7.581 2.524 0.633 1.00 1.37 O flip ATOM 486 NE2 GLN C 15 -8.507 4.268 -0.317 1.00 1.35 N flip ATOM 0 H GLN C 15 -11.520 1.450 3.755 1.00 0.98 H new ATOM 0 HA GLN C 15 -9.944 2.045 1.592 1.00 0.86 H new ATOM 0 HB2 GLN C 15 -10.527 4.430 1.955 1.00 0.97 H new ATOM 0 HB3 GLN C 15 -9.915 4.328 3.594 1.00 0.97 H new ATOM 0 HG2 GLN C 15 -8.265 5.365 2.057 1.00 1.02 H new ATOM 0 HG3 GLN C 15 -7.640 3.894 2.776 1.00 1.02 H new ATOM 0 HE21 GLN C 15 -8.941 5.190 -0.266 1.00 1.35 H new ATOM 0 HE22 GLN C 15 -8.380 3.813 -1.221 1.00 1.35 H new ATOM 495 N GLY C 16 -8.182 0.947 3.098 1.00 0.79 N ATOM 496 CA GLY C 16 -7.074 0.390 3.878 1.00 0.78 C ATOM 497 C GLY C 16 -5.816 1.256 3.832 1.00 0.90 C ATOM 498 O GLY C 16 -5.772 2.280 3.150 1.00 0.97 O ATOM 0 H GLY C 16 -8.116 0.725 2.105 1.00 0.79 H new ATOM 0 HA2 GLY C 16 -7.390 0.273 4.915 1.00 0.78 H new ATOM 0 HA3 GLY C 16 -6.837 -0.605 3.502 1.00 0.78 H new ATOM 502 N ILE C 17 -4.772 0.837 4.550 1.00 1.03 N ATOM 503 CA ILE C 17 -3.498 1.577 4.672 1.00 1.23 C ATOM 504 C ILE C 17 -2.781 1.696 3.311 1.00 1.10 C ATOM 505 O ILE C 17 -2.678 0.717 2.579 1.00 1.04 O ATOM 506 CB ILE C 17 -2.572 0.927 5.733 1.00 1.53 C ATOM 507 CG1 ILE C 17 -3.163 0.859 7.165 1.00 1.77 C ATOM 508 CG2 ILE C 17 -1.245 1.706 5.820 1.00 1.81 C ATOM 509 CD1 ILE C 17 -4.259 -0.191 7.400 1.00 2.55 C ATOM 0 H ILE C 17 -4.780 -0.038 5.074 1.00 1.03 H new ATOM 0 HA ILE C 17 -3.737 2.586 5.008 1.00 1.23 H new ATOM 0 HB ILE C 17 -2.436 -0.098 5.389 1.00 1.53 H new ATOM 0 HG12 ILE C 17 -2.348 0.665 7.862 1.00 1.77 H new ATOM 0 HG13 ILE C 17 -3.569 1.839 7.414 1.00 1.77 H new ATOM 0 HG21 ILE C 17 -0.600 1.244 6.567 1.00 1.81 H new ATOM 0 HG22 ILE C 17 -0.748 1.688 4.850 1.00 1.81 H new ATOM 0 HG23 ILE C 17 -1.447 2.739 6.104 1.00 1.81 H new ATOM 0 HD11 ILE C 17 -4.593 -0.143 8.436 1.00 2.55 H new ATOM 0 HD12 ILE C 17 -5.102 0.008 6.738 1.00 2.55 H new ATOM 0 HD13 ILE C 17 -3.861 -1.185 7.193 1.00 2.55 H new ATOM 521 N ALA C 18 -2.273 2.879 2.962 1.00 1.14 N ATOM 522 CA ALA C 18 -1.603 3.099 1.681 1.00 1.12 C ATOM 523 C ALA C 18 -0.223 2.418 1.597 1.00 1.18 C ATOM 524 O ALA C 18 0.525 2.348 2.579 1.00 1.31 O ATOM 525 CB ALA C 18 -1.538 4.606 1.400 1.00 1.28 C ATOM 0 H ALA C 18 -2.314 3.707 3.556 1.00 1.14 H new ATOM 0 HA ALA C 18 -2.191 2.621 0.898 1.00 1.12 H new ATOM 0 HB1 ALA C 18 -1.039 4.777 0.446 1.00 1.28 H new ATOM 0 HB2 ALA C 18 -2.549 5.012 1.359 1.00 1.28 H new ATOM 0 HB3 ALA C 18 -0.980 5.101 2.195 1.00 1.28 H new ATOM 531 N GLY C 19 0.120 1.969 0.389 1.00 1.24 N ATOM 532 CA GLY C 19 1.301 1.173 0.046 1.00 1.49 C ATOM 533 C GLY C 19 2.594 1.983 0.097 1.00 1.65 C ATOM 534 O GLY C 19 3.021 2.582 -0.893 1.00 2.59 O ATOM 0 H GLY C 19 -0.457 2.164 -0.429 1.00 1.24 H new ATOM 0 HA2 GLY C 19 1.378 0.330 0.733 1.00 1.49 H new ATOM 0 HA3 GLY C 19 1.176 0.758 -0.954 1.00 1.49 H new ATOM 538 N GLN C 20 3.183 2.033 1.289 1.00 1.08 N ATOM 539 CA GLN C 20 4.318 2.890 1.619 1.00 1.10 C ATOM 540 C GLN C 20 5.548 2.632 0.749 1.00 1.02 C ATOM 541 O GLN C 20 5.669 1.597 0.098 1.00 1.26 O ATOM 542 CB GLN C 20 4.673 2.719 3.110 1.00 1.36 C ATOM 543 CG GLN C 20 3.555 3.193 4.049 1.00 2.16 C ATOM 544 CD GLN C 20 3.100 4.603 3.683 1.00 3.67 C ATOM 545 OE1 GLN C 20 3.898 5.521 3.578 1.00 5.07 O ATOM 546 NE2 GLN C 20 1.844 4.791 3.347 1.00 4.17 N ATOM 0 H GLN C 20 2.874 1.461 2.075 1.00 1.08 H new ATOM 0 HA GLN C 20 4.013 3.917 1.416 1.00 1.10 H new ATOM 0 HB2 GLN C 20 4.887 1.669 3.309 1.00 1.36 H new ATOM 0 HB3 GLN C 20 5.584 3.277 3.328 1.00 1.36 H new ATOM 0 HG2 GLN C 20 2.710 2.507 3.991 1.00 2.16 H new ATOM 0 HG3 GLN C 20 3.909 3.176 5.080 1.00 2.16 H new ATOM 0 HE21 GLN C 20 1.173 4.027 3.433 1.00 4.17 H new ATOM 0 HE22 GLN C 20 1.539 5.701 3.000 1.00 4.17 H new ATOM 555 N ARG C 21 6.486 3.582 0.773 1.00 1.07 N ATOM 556 CA ARG C 21 7.759 3.506 0.080 1.00 1.09 C ATOM 557 C ARG C 21 8.460 2.156 0.271 1.00 1.10 C ATOM 558 O ARG C 21 8.648 1.654 1.388 1.00 1.14 O ATOM 559 CB ARG C 21 8.580 4.739 0.473 1.00 1.26 C ATOM 560 CG ARG C 21 10.097 4.563 0.387 1.00 2.01 C ATOM 561 CD ARG C 21 10.850 5.893 0.382 1.00 1.59 C ATOM 562 NE ARG C 21 10.394 6.850 1.415 1.00 3.17 N ATOM 563 CZ ARG C 21 9.649 7.935 1.216 1.00 4.26 C ATOM 564 NH1 ARG C 21 9.228 8.290 0.017 1.00 4.69 N ATOM 565 NH2 ARG C 21 9.309 8.686 2.241 1.00 5.86 N ATOM 0 H ARG C 21 6.369 4.451 1.295 1.00 1.07 H new ATOM 0 HA ARG C 21 7.613 3.536 -1.000 1.00 1.09 H new ATOM 0 HB2 ARG C 21 8.289 5.570 -0.170 1.00 1.26 H new ATOM 0 HB3 ARG C 21 8.320 5.019 1.494 1.00 1.26 H new ATOM 0 HG2 ARG C 21 10.437 3.962 1.231 1.00 2.01 H new ATOM 0 HG3 ARG C 21 10.343 4.009 -0.519 1.00 2.01 H new ATOM 0 HD2 ARG C 21 11.912 5.697 0.527 1.00 1.59 H new ATOM 0 HD3 ARG C 21 10.742 6.355 -0.599 1.00 1.59 H new ATOM 0 HE ARG C 21 10.679 6.659 2.376 1.00 3.17 H new ATOM 0 HH11 ARG C 21 9.472 7.726 -0.797 1.00 4.69 H new ATOM 0 HH12 ARG C 21 8.659 9.129 -0.096 1.00 4.69 H new ATOM 0 HH21 ARG C 21 9.616 8.436 3.181 1.00 5.86 H new ATOM 0 HH22 ARG C 21 8.738 9.519 2.096 1.00 5.86 H new ATOM 579 N GLY C 22 8.820 1.586 -0.878 1.00 1.23 N ATOM 580 CA GLY C 22 9.582 0.346 -1.016 1.00 1.33 C ATOM 581 C GLY C 22 11.027 0.471 -0.548 1.00 1.33 C ATOM 582 O GLY C 22 11.440 1.495 -0.008 1.00 1.49 O ATOM 0 H GLY C 22 8.577 1.995 -1.780 1.00 1.23 H new ATOM 0 HA2 GLY C 22 9.089 -0.441 -0.445 1.00 1.33 H new ATOM 0 HA3 GLY C 22 9.571 0.036 -2.061 1.00 1.33 H new ATOM 586 N VAL C 23 11.785 -0.596 -0.767 1.00 1.31 N ATOM 587 CA VAL C 23 13.223 -0.656 -0.475 1.00 1.38 C ATOM 588 C VAL C 23 13.987 0.357 -1.349 1.00 1.12 C ATOM 589 O VAL C 23 13.619 0.613 -2.494 1.00 0.95 O ATOM 590 CB VAL C 23 13.790 -2.088 -0.648 1.00 1.60 C ATOM 591 CG1 VAL C 23 15.129 -2.232 0.084 1.00 1.88 C ATOM 592 CG2 VAL C 23 12.832 -3.166 -0.093 1.00 1.85 C ATOM 0 H VAL C 23 11.417 -1.463 -1.159 1.00 1.31 H new ATOM 0 HA VAL C 23 13.363 -0.387 0.572 1.00 1.38 H new ATOM 0 HB VAL C 23 13.917 -2.238 -1.720 1.00 1.60 H new ATOM 0 HG11 VAL C 23 15.510 -3.244 -0.050 1.00 1.88 H new ATOM 0 HG12 VAL C 23 15.845 -1.518 -0.323 1.00 1.88 H new ATOM 0 HG13 VAL C 23 14.986 -2.036 1.147 1.00 1.88 H new ATOM 0 HG21 VAL C 23 13.272 -4.153 -0.237 1.00 1.85 H new ATOM 0 HG22 VAL C 23 12.667 -2.994 0.971 1.00 1.85 H new ATOM 0 HG23 VAL C 23 11.880 -3.113 -0.621 1.00 1.85 H new ATOM 602 N VAL C 24 15.024 0.960 -0.773 1.00 1.24 N ATOM 603 CA VAL C 24 15.910 1.944 -1.412 1.00 1.17 C ATOM 604 C VAL C 24 17.100 1.231 -2.094 1.00 0.98 C ATOM 605 O VAL C 24 17.085 0.002 -2.213 1.00 1.09 O ATOM 606 CB VAL C 24 16.345 3.015 -0.381 1.00 1.55 C ATOM 607 CG1 VAL C 24 15.112 3.761 0.172 1.00 2.40 C ATOM 608 CG2 VAL C 24 17.124 2.434 0.812 1.00 2.52 C ATOM 0 H VAL C 24 15.286 0.771 0.195 1.00 1.24 H new ATOM 0 HA VAL C 24 15.373 2.470 -2.202 1.00 1.17 H new ATOM 0 HB VAL C 24 17.007 3.691 -0.921 1.00 1.55 H new ATOM 0 HG11 VAL C 24 15.434 4.510 0.895 1.00 2.40 H new ATOM 0 HG12 VAL C 24 14.585 4.250 -0.647 1.00 2.40 H new ATOM 0 HG13 VAL C 24 14.445 3.050 0.659 1.00 2.40 H new ATOM 0 HG21 VAL C 24 17.398 3.239 1.495 1.00 2.52 H new ATOM 0 HG22 VAL C 24 16.500 1.710 1.336 1.00 2.52 H new ATOM 0 HG23 VAL C 24 18.027 1.941 0.452 1.00 2.52 H new ATOM 618 N GLY C 25 18.132 1.973 -2.523 1.00 1.02 N ATOM 619 CA GLY C 25 19.413 1.416 -2.988 1.00 1.03 C ATOM 620 C GLY C 25 20.225 0.694 -1.898 1.00 1.35 C ATOM 621 O GLY C 25 19.707 0.373 -0.825 1.00 1.87 O ATOM 0 H GLY C 25 18.100 2.992 -2.557 1.00 1.02 H new ATOM 0 HA2 GLY C 25 19.218 0.717 -3.801 1.00 1.03 H new ATOM 0 HA3 GLY C 25 20.018 2.223 -3.400 1.00 1.03 H new ATOM 625 N LEU C 26 21.489 0.386 -2.215 1.00 1.30 N ATOM 626 CA LEU C 26 22.452 -0.250 -1.284 1.00 1.67 C ATOM 627 C LEU C 26 23.349 0.755 -0.540 1.00 2.00 C ATOM 628 O LEU C 26 23.381 1.932 -0.957 1.00 2.41 O ATOM 629 CB LEU C 26 23.313 -1.299 -2.025 1.00 1.83 C ATOM 630 CG LEU C 26 22.579 -2.395 -2.809 1.00 2.31 C ATOM 631 CD1 LEU C 26 23.569 -3.517 -3.131 1.00 3.45 C ATOM 632 CD2 LEU C 26 21.402 -3.006 -2.054 1.00 2.90 C ATOM 0 H LEU C 26 21.885 0.571 -3.137 1.00 1.30 H new ATOM 0 HA LEU C 26 21.852 -0.744 -0.520 1.00 1.67 H new ATOM 0 HB2 LEU C 26 23.965 -0.769 -2.719 1.00 1.83 H new ATOM 0 HB3 LEU C 26 23.956 -1.784 -1.291 1.00 1.83 H new ATOM 0 HG LEU C 26 22.180 -1.922 -3.706 1.00 2.31 H new ATOM 0 HD11 LEU C 26 23.059 -4.303 -3.689 1.00 3.45 H new ATOM 0 HD12 LEU C 26 24.388 -3.119 -3.731 1.00 3.45 H new ATOM 0 HD13 LEU C 26 23.966 -3.929 -2.203 1.00 3.45 H new ATOM 0 HD21 LEU C 26 20.933 -3.773 -2.671 1.00 2.90 H new ATOM 0 HD22 LEU C 26 21.758 -3.454 -1.126 1.00 2.90 H new ATOM 0 HD23 LEU C 26 20.673 -2.228 -1.825 1.00 2.90 H new TER 644 LEU C 26