USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 325 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= 0.862 K(o=1.6,f=-0.18) USER MOD Set 1.2: C 15 GLN : amide:sc= 0.703 K(o=1.6,f=-0.18) USER MOD Single : A 15 GLN : amide:sc=-0.00495 K(o=-0.0049,f=-3.7!) USER MOD Single : B 15 GLN : amide:sc= -0.175 K(o=-0.18,f=-3.3!) USER MOD Single : B 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 20 GLN : amide:sc= 0.0768 K(o=0.077,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -17.552 -8.429 3.247 1.00 2.12 N ATOM 9 CA PRO A 14 -16.220 -8.277 2.671 1.00 1.97 C ATOM 10 C PRO A 14 -15.554 -6.976 3.140 1.00 1.56 C ATOM 11 O PRO A 14 -16.212 -6.101 3.698 1.00 1.46 O ATOM 12 CB PRO A 14 -16.433 -8.306 1.155 1.00 2.21 C ATOM 13 CG PRO A 14 -17.821 -7.689 0.986 1.00 2.29 C ATOM 14 CD PRO A 14 -18.571 -8.110 2.252 1.00 2.28 C ATOM 0 HA PRO A 14 -15.543 -9.070 2.988 1.00 1.97 H new ATOM 0 HB2 PRO A 14 -15.670 -7.731 0.630 1.00 2.21 H new ATOM 0 HB3 PRO A 14 -16.393 -9.322 0.762 1.00 2.21 H new ATOM 0 HG2 PRO A 14 -17.767 -6.604 0.896 1.00 2.29 H new ATOM 0 HG3 PRO A 14 -18.315 -8.059 0.088 1.00 2.29 H new ATOM 0 HD2 PRO A 14 -19.220 -7.308 2.604 1.00 2.28 H new ATOM 0 HD3 PRO A 14 -19.208 -8.973 2.057 1.00 2.28 H new ATOM 22 N GLN A 15 -14.244 -6.883 2.908 1.00 1.51 N ATOM 23 CA GLN A 15 -13.386 -5.720 3.169 1.00 1.30 C ATOM 24 C GLN A 15 -13.573 -4.577 2.156 1.00 1.26 C ATOM 25 O GLN A 15 -14.192 -4.758 1.109 1.00 1.67 O ATOM 26 CB GLN A 15 -11.928 -6.205 3.329 1.00 1.68 C ATOM 27 CG GLN A 15 -11.225 -6.748 2.073 1.00 1.68 C ATOM 28 CD GLN A 15 -10.682 -5.634 1.188 1.00 2.28 C ATOM 29 OE1 GLN A 15 -9.694 -4.988 1.498 1.00 3.75 O ATOM 30 NE2 GLN A 15 -11.332 -5.334 0.091 1.00 2.49 N ATOM 0 H GLN A 15 -13.720 -7.662 2.509 1.00 1.51 H new ATOM 0 HA GLN A 15 -13.691 -5.255 4.107 1.00 1.30 H new ATOM 0 HB2 GLN A 15 -11.336 -5.375 3.715 1.00 1.68 H new ATOM 0 HB3 GLN A 15 -11.914 -6.987 4.089 1.00 1.68 H new ATOM 0 HG2 GLN A 15 -10.407 -7.403 2.372 1.00 1.68 H new ATOM 0 HG3 GLN A 15 -11.926 -7.355 1.500 1.00 1.68 H new ATOM 0 HE21 GLN A 15 -12.159 -5.869 -0.175 1.00 2.49 H new ATOM 0 HE22 GLN A 15 -11.012 -4.565 -0.498 1.00 2.49 H new ATOM 39 N GLY A 16 -13.039 -3.408 2.522 1.00 1.01 N ATOM 40 CA GLY A 16 -13.188 -2.074 1.907 1.00 0.95 C ATOM 41 C GLY A 16 -12.481 -1.845 0.571 1.00 1.09 C ATOM 42 O GLY A 16 -12.187 -2.768 -0.180 1.00 1.50 O ATOM 0 H GLY A 16 -12.429 -3.362 3.338 1.00 1.01 H new ATOM 0 HA2 GLY A 16 -14.252 -1.883 1.765 1.00 0.95 H new ATOM 0 HA3 GLY A 16 -12.823 -1.331 2.616 1.00 0.95 H new ATOM 46 N ILE A 17 -12.210 -0.583 0.229 1.00 1.08 N ATOM 47 CA ILE A 17 -11.429 -0.285 -0.986 1.00 1.28 C ATOM 48 C ILE A 17 -9.954 -0.539 -0.672 1.00 1.26 C ATOM 49 O ILE A 17 -9.434 0.037 0.284 1.00 1.34 O ATOM 50 CB ILE A 17 -11.633 1.147 -1.543 1.00 1.51 C ATOM 51 CG1 ILE A 17 -13.059 1.699 -1.349 1.00 1.69 C ATOM 52 CG2 ILE A 17 -11.192 1.168 -3.020 1.00 2.03 C ATOM 53 CD1 ILE A 17 -13.222 3.139 -1.848 1.00 2.15 C ATOM 0 H ILE A 17 -12.509 0.236 0.759 1.00 1.08 H new ATOM 0 HA ILE A 17 -11.788 -0.942 -1.778 1.00 1.28 H new ATOM 0 HB ILE A 17 -11.009 1.826 -0.962 1.00 1.51 H new ATOM 0 HG12 ILE A 17 -13.765 1.057 -1.875 1.00 1.69 H new ATOM 0 HG13 ILE A 17 -13.317 1.657 -0.291 1.00 1.69 H new ATOM 0 HG21 ILE A 17 -11.330 2.170 -3.427 1.00 2.03 H new ATOM 0 HG22 ILE A 17 -10.141 0.889 -3.090 1.00 2.03 H new ATOM 0 HG23 ILE A 17 -11.794 0.460 -3.589 1.00 2.03 H new ATOM 0 HD11 ILE A 17 -14.248 3.467 -1.682 1.00 2.15 H new ATOM 0 HD12 ILE A 17 -12.540 3.792 -1.304 1.00 2.15 H new ATOM 0 HD13 ILE A 17 -12.994 3.183 -2.913 1.00 2.15 H new ATOM 65 N ALA A 18 -9.273 -1.366 -1.465 1.00 1.26 N ATOM 66 CA ALA A 18 -7.840 -1.597 -1.332 1.00 1.32 C ATOM 67 C ALA A 18 -7.056 -0.274 -1.365 1.00 1.41 C ATOM 68 O ALA A 18 -7.259 0.567 -2.246 1.00 1.94 O ATOM 69 CB ALA A 18 -7.387 -2.575 -2.423 1.00 1.46 C ATOM 0 H ALA A 18 -9.705 -1.896 -2.221 1.00 1.26 H new ATOM 0 HA ALA A 18 -7.630 -2.046 -0.361 1.00 1.32 H new ATOM 0 HB1 ALA A 18 -6.316 -2.753 -2.330 1.00 1.46 H new ATOM 0 HB2 ALA A 18 -7.922 -3.518 -2.312 1.00 1.46 H new ATOM 0 HB3 ALA A 18 -7.601 -2.150 -3.404 1.00 1.46 H new ATOM 75 N GLY A 19 -6.204 -0.104 -0.355 1.00 1.01 N ATOM 76 CA GLY A 19 -5.419 1.094 -0.075 1.00 0.98 C ATOM 77 C GLY A 19 -4.464 1.452 -1.204 1.00 0.92 C ATOM 78 O GLY A 19 -3.980 0.596 -1.947 1.00 1.26 O ATOM 0 H GLY A 19 -6.035 -0.842 0.328 1.00 1.01 H new ATOM 0 HA2 GLY A 19 -6.094 1.931 0.103 1.00 0.98 H new ATOM 0 HA3 GLY A 19 -4.849 0.943 0.842 1.00 0.98 H new ATOM 82 N GLN A 20 -4.193 2.749 -1.340 1.00 0.97 N ATOM 83 CA GLN A 20 -3.523 3.272 -2.529 1.00 1.01 C ATOM 84 C GLN A 20 -2.036 2.919 -2.509 1.00 0.90 C ATOM 85 O GLN A 20 -1.381 3.073 -1.480 1.00 0.94 O ATOM 86 CB GLN A 20 -3.733 4.791 -2.635 1.00 1.22 C ATOM 87 CG GLN A 20 -5.213 5.168 -2.828 1.00 1.46 C ATOM 88 CD GLN A 20 -5.846 4.554 -4.083 1.00 2.77 C ATOM 89 OE1 GLN A 20 -5.184 4.231 -5.059 1.00 3.70 O ATOM 90 NE2 GLN A 20 -7.144 4.337 -4.105 1.00 3.35 N ATOM 0 H GLN A 20 -4.427 3.456 -0.643 1.00 0.97 H new ATOM 0 HA GLN A 20 -3.963 2.807 -3.411 1.00 1.01 H new ATOM 0 HB2 GLN A 20 -3.353 5.271 -1.733 1.00 1.22 H new ATOM 0 HB3 GLN A 20 -3.151 5.178 -3.471 1.00 1.22 H new ATOM 0 HG2 GLN A 20 -5.778 4.847 -1.953 1.00 1.46 H new ATOM 0 HG3 GLN A 20 -5.298 6.253 -2.882 1.00 1.46 H new ATOM 0 HE21 GLN A 20 -7.718 4.597 -3.303 1.00 3.35 H new ATOM 0 HE22 GLN A 20 -7.576 3.908 -4.924 1.00 3.35 H new ATOM 99 N ARG A 21 -1.493 2.458 -3.641 1.00 1.01 N ATOM 100 CA ARG A 21 -0.076 2.156 -3.789 1.00 1.13 C ATOM 101 C ARG A 21 0.784 3.366 -3.407 1.00 1.09 C ATOM 102 O ARG A 21 0.540 4.475 -3.879 1.00 1.16 O ATOM 103 CB ARG A 21 0.146 1.710 -5.235 1.00 1.48 C ATOM 104 CG ARG A 21 1.547 1.136 -5.445 1.00 1.90 C ATOM 105 CD ARG A 21 1.603 0.333 -6.744 1.00 2.35 C ATOM 106 NE ARG A 21 1.582 1.178 -7.957 1.00 3.58 N ATOM 107 CZ ARG A 21 0.963 0.906 -9.106 1.00 4.32 C ATOM 108 NH1 ARG A 21 0.172 -0.142 -9.232 1.00 3.90 N ATOM 109 NH2 ARG A 21 1.131 1.693 -10.150 1.00 5.99 N ATOM 0 H ARG A 21 -2.036 2.284 -4.487 1.00 1.01 H new ATOM 0 HA ARG A 21 0.227 1.356 -3.114 1.00 1.13 H new ATOM 0 HB2 ARG A 21 -0.598 0.959 -5.502 1.00 1.48 H new ATOM 0 HB3 ARG A 21 -0.003 2.558 -5.904 1.00 1.48 H new ATOM 0 HG2 ARG A 21 2.277 1.945 -5.478 1.00 1.90 H new ATOM 0 HG3 ARG A 21 1.816 0.498 -4.603 1.00 1.90 H new ATOM 0 HD2 ARG A 21 2.508 -0.274 -6.749 1.00 2.35 H new ATOM 0 HD3 ARG A 21 0.758 -0.355 -6.774 1.00 2.35 H new ATOM 0 HE ARG A 21 2.093 2.059 -7.910 1.00 3.58 H new ATOM 0 HH11 ARG A 21 0.022 -0.766 -8.439 1.00 3.90 H new ATOM 0 HH12 ARG A 21 -0.290 -0.328 -10.122 1.00 3.90 H new ATOM 0 HH21 ARG A 21 1.735 2.512 -10.080 1.00 5.99 H new ATOM 0 HH22 ARG A 21 0.657 1.483 -11.028 1.00 5.99 H new ATOM 123 N GLY A 22 1.790 3.129 -2.565 1.00 1.28 N ATOM 124 CA GLY A 22 2.610 4.165 -1.947 1.00 1.57 C ATOM 125 C GLY A 22 3.571 4.855 -2.906 1.00 1.85 C ATOM 126 O GLY A 22 3.647 4.548 -4.094 1.00 2.20 O ATOM 0 H GLY A 22 2.062 2.186 -2.288 1.00 1.28 H new ATOM 0 HA2 GLY A 22 1.955 4.915 -1.504 1.00 1.57 H new ATOM 0 HA3 GLY A 22 3.183 3.722 -1.133 1.00 1.57 H new ATOM 130 N VAL A 23 4.351 5.772 -2.342 1.00 1.84 N ATOM 131 CA VAL A 23 5.426 6.484 -3.051 1.00 2.07 C ATOM 132 C VAL A 23 6.477 5.485 -3.551 1.00 1.86 C ATOM 133 O VAL A 23 6.812 4.531 -2.849 1.00 1.61 O ATOM 134 CB VAL A 23 6.123 7.555 -2.172 1.00 2.22 C ATOM 135 CG1 VAL A 23 6.626 8.713 -3.044 1.00 2.76 C ATOM 136 CG2 VAL A 23 5.244 8.082 -1.025 1.00 2.66 C ATOM 0 H VAL A 23 4.258 6.050 -1.365 1.00 1.84 H new ATOM 0 HA VAL A 23 4.957 7.000 -3.889 1.00 2.07 H new ATOM 0 HB VAL A 23 6.969 7.058 -1.697 1.00 2.22 H new ATOM 0 HG11 VAL A 23 7.113 9.458 -2.414 1.00 2.76 H new ATOM 0 HG12 VAL A 23 7.339 8.334 -3.776 1.00 2.76 H new ATOM 0 HG13 VAL A 23 5.783 9.171 -3.562 1.00 2.76 H new ATOM 0 HG21 VAL A 23 5.799 8.827 -0.454 1.00 2.66 H new ATOM 0 HG22 VAL A 23 4.343 8.537 -1.437 1.00 2.66 H new ATOM 0 HG23 VAL A 23 4.967 7.256 -0.370 1.00 2.66 H new ATOM 146 N VAL A 24 7.029 5.720 -4.741 1.00 2.08 N ATOM 147 CA VAL A 24 8.147 4.938 -5.306 1.00 2.06 C ATOM 148 C VAL A 24 9.341 4.824 -4.349 1.00 1.78 C ATOM 149 O VAL A 24 9.551 5.686 -3.495 1.00 1.79 O ATOM 150 CB VAL A 24 8.634 5.492 -6.668 1.00 2.43 C ATOM 151 CG1 VAL A 24 7.530 5.368 -7.729 1.00 2.89 C ATOM 152 CG2 VAL A 24 9.097 6.959 -6.579 1.00 3.03 C ATOM 0 H VAL A 24 6.712 6.470 -5.356 1.00 2.08 H new ATOM 0 HA VAL A 24 7.735 3.941 -5.462 1.00 2.06 H new ATOM 0 HB VAL A 24 9.494 4.889 -6.957 1.00 2.43 H new ATOM 0 HG11 VAL A 24 7.892 5.763 -8.678 1.00 2.89 H new ATOM 0 HG12 VAL A 24 7.259 4.319 -7.851 1.00 2.89 H new ATOM 0 HG13 VAL A 24 6.654 5.934 -7.411 1.00 2.89 H new ATOM 0 HG21 VAL A 24 9.428 7.296 -7.561 1.00 3.03 H new ATOM 0 HG22 VAL A 24 8.269 7.582 -6.241 1.00 3.03 H new ATOM 0 HG23 VAL A 24 9.922 7.038 -5.871 1.00 3.03 H new ATOM 162 N GLY A 25 10.135 3.759 -4.502 1.00 1.66 N ATOM 163 CA GLY A 25 11.463 3.634 -3.885 1.00 1.47 C ATOM 164 C GLY A 25 12.560 4.316 -4.707 1.00 1.54 C ATOM 165 O GLY A 25 12.303 5.318 -5.374 1.00 2.43 O ATOM 0 H GLY A 25 9.872 2.949 -5.064 1.00 1.66 H new ATOM 0 HA2 GLY A 25 11.438 4.070 -2.886 1.00 1.47 H new ATOM 0 HA3 GLY A 25 11.706 2.578 -3.766 1.00 1.47 H new ATOM 169 N LEU A 26 13.776 3.768 -4.625 1.00 0.89 N ATOM 170 CA LEU A 26 14.955 4.096 -5.448 1.00 1.05 C ATOM 171 C LEU A 26 15.808 2.828 -5.663 1.00 0.96 C ATOM 172 O LEU A 26 15.648 1.890 -4.888 1.00 0.96 O ATOM 173 CB LEU A 26 15.819 5.161 -4.736 1.00 1.59 C ATOM 174 CG LEU A 26 15.241 6.582 -4.646 1.00 2.13 C ATOM 175 CD1 LEU A 26 16.183 7.454 -3.804 1.00 3.46 C ATOM 176 CD2 LEU A 26 15.048 7.227 -6.028 1.00 2.67 C ATOM 0 H LEU A 26 13.981 3.039 -3.942 1.00 0.89 H new ATOM 0 HA LEU A 26 14.614 4.483 -6.408 1.00 1.05 H new ATOM 0 HB2 LEU A 26 16.020 4.812 -3.723 1.00 1.59 H new ATOM 0 HB3 LEU A 26 16.779 5.218 -5.250 1.00 1.59 H new ATOM 0 HG LEU A 26 14.258 6.510 -4.181 1.00 2.13 H new ATOM 0 HD11 LEU A 26 15.780 8.464 -3.736 1.00 3.46 H new ATOM 0 HD12 LEU A 26 16.273 7.031 -2.804 1.00 3.46 H new ATOM 0 HD13 LEU A 26 17.166 7.487 -4.274 1.00 3.46 H new ATOM 0 HD21 LEU A 26 14.637 8.229 -5.908 1.00 2.67 H new ATOM 0 HD22 LEU A 26 16.009 7.287 -6.539 1.00 2.67 H new ATOM 0 HD23 LEU A 26 14.360 6.622 -6.619 1.00 2.67 H new ATOM 188 N PRO A 27 16.724 2.779 -6.646 1.00 1.31 N ATOM 189 CA PRO A 27 17.901 1.915 -6.603 1.00 1.68 C ATOM 190 C PRO A 27 18.999 2.623 -5.781 1.00 1.88 C ATOM 191 O PRO A 27 18.677 3.450 -4.922 1.00 1.93 O ATOM 192 CB PRO A 27 18.258 1.731 -8.080 1.00 2.17 C ATOM 193 CG PRO A 27 17.963 3.110 -8.661 1.00 2.13 C ATOM 194 CD PRO A 27 16.783 3.627 -7.829 1.00 1.62 C ATOM 0 HA PRO A 27 17.757 0.947 -6.122 1.00 1.68 H new ATOM 0 HB2 PRO A 27 19.302 1.449 -8.214 1.00 2.17 H new ATOM 0 HB3 PRO A 27 17.655 0.954 -8.550 1.00 2.17 H new ATOM 0 HG2 PRO A 27 18.827 3.769 -8.579 1.00 2.13 H new ATOM 0 HG3 PRO A 27 17.708 3.050 -9.719 1.00 2.13 H new ATOM 0 HD2 PRO A 27 16.928 4.672 -7.553 1.00 1.62 H new ATOM 0 HD3 PRO A 27 15.853 3.573 -8.395 1.00 1.62 H new ATOM 202 N GLY A 28 20.272 2.322 -6.053 1.00 2.22 N ATOM 203 CA GLY A 28 21.400 3.223 -5.755 1.00 2.70 C ATOM 204 C GLY A 28 21.574 4.334 -6.797 1.00 3.35 C ATOM 205 O GLY A 28 21.513 4.012 -8.002 1.00 3.83 O ATOM 206 OXT GLY A 28 21.773 5.495 -6.373 1.00 3.67 O ATOM 0 H GLY A 28 20.555 1.444 -6.488 1.00 2.22 H new ATOM 0 HA2 GLY A 28 21.248 3.674 -4.774 1.00 2.70 H new ATOM 0 HA3 GLY A 28 22.319 2.639 -5.699 1.00 2.70 H new ATOM 211 N PRO B 12 -19.026 -3.245 10.050 1.00 2.24 N ATOM 212 CA PRO B 12 -19.092 -3.252 8.572 1.00 1.99 C ATOM 213 C PRO B 12 -18.178 -4.331 7.976 1.00 1.89 C ATOM 214 O PRO B 12 -18.023 -5.374 8.607 1.00 2.16 O ATOM 215 CB PRO B 12 -18.784 -1.802 8.157 1.00 1.97 C ATOM 216 CG PRO B 12 -19.310 -0.958 9.330 1.00 1.93 C ATOM 217 CD PRO B 12 -19.699 -1.979 10.403 1.00 2.15 C ATOM 0 HA PRO B 12 -20.067 -3.535 8.176 1.00 1.99 H new ATOM 0 HB2 PRO B 12 -17.716 -1.649 8.003 1.00 1.97 H new ATOM 0 HB3 PRO B 12 -19.281 -1.540 7.223 1.00 1.97 H new ATOM 0 HG2 PRO B 12 -18.547 -0.271 9.696 1.00 1.93 H new ATOM 0 HG3 PRO B 12 -20.166 -0.354 9.030 1.00 1.93 H new ATOM 0 HD2 PRO B 12 -19.389 -1.639 11.391 1.00 2.15 H new ATOM 0 HD3 PRO B 12 -20.780 -2.112 10.436 1.00 2.15 H new ATOM 225 N GLY B 13 -17.556 -4.091 6.817 1.00 1.61 N ATOM 226 CA GLY B 13 -16.298 -4.766 6.461 1.00 1.47 C ATOM 227 C GLY B 13 -15.156 -4.472 7.461 1.00 1.73 C ATOM 228 O GLY B 13 -15.225 -3.463 8.171 1.00 1.99 O ATOM 0 H GLY B 13 -17.898 -3.439 6.111 1.00 1.61 H new ATOM 0 HA2 GLY B 13 -16.468 -5.842 6.417 1.00 1.47 H new ATOM 0 HA3 GLY B 13 -15.991 -4.451 5.464 1.00 1.47 H new ATOM 232 N PRO B 14 -14.126 -5.339 7.522 1.00 1.81 N ATOM 233 CA PRO B 14 -12.981 -5.304 8.449 1.00 2.17 C ATOM 234 C PRO B 14 -11.926 -4.236 8.082 1.00 2.26 C ATOM 235 O PRO B 14 -10.739 -4.548 7.999 1.00 3.99 O ATOM 236 CB PRO B 14 -12.403 -6.729 8.357 1.00 2.35 C ATOM 237 CG PRO B 14 -12.624 -7.039 6.876 1.00 2.08 C ATOM 238 CD PRO B 14 -14.057 -6.558 6.731 1.00 1.77 C ATOM 0 HA PRO B 14 -13.287 -5.024 9.457 1.00 2.17 H new ATOM 0 HB2 PRO B 14 -11.349 -6.765 8.633 1.00 2.35 H new ATOM 0 HB3 PRO B 14 -12.927 -7.429 9.007 1.00 2.35 H new ATOM 0 HG2 PRO B 14 -11.933 -6.500 6.227 1.00 2.08 H new ATOM 0 HG3 PRO B 14 -12.513 -8.099 6.649 1.00 2.08 H new ATOM 0 HD2 PRO B 14 -14.305 -6.366 5.687 1.00 1.77 H new ATOM 0 HD3 PRO B 14 -14.763 -7.305 7.094 1.00 1.77 H new ATOM 246 N GLN B 15 -12.357 -3.001 7.798 1.00 1.02 N ATOM 247 CA GLN B 15 -11.579 -1.986 7.067 1.00 0.86 C ATOM 248 C GLN B 15 -11.440 -2.398 5.585 1.00 0.88 C ATOM 249 O GLN B 15 -12.102 -3.335 5.133 1.00 1.49 O ATOM 250 CB GLN B 15 -10.205 -1.727 7.742 1.00 1.23 C ATOM 251 CG GLN B 15 -9.701 -0.278 7.630 1.00 1.55 C ATOM 252 CD GLN B 15 -10.545 0.659 8.481 1.00 2.98 C ATOM 253 OE1 GLN B 15 -11.564 1.174 8.064 1.00 4.22 O ATOM 254 NE2 GLN B 15 -10.202 0.860 9.731 1.00 3.87 N ATOM 0 H GLN B 15 -13.280 -2.669 8.076 1.00 1.02 H new ATOM 0 HA GLN B 15 -12.116 -1.038 7.101 1.00 0.86 H new ATOM 0 HB2 GLN B 15 -10.277 -1.992 8.797 1.00 1.23 H new ATOM 0 HB3 GLN B 15 -9.465 -2.391 7.296 1.00 1.23 H new ATOM 0 HG2 GLN B 15 -8.660 -0.226 7.948 1.00 1.55 H new ATOM 0 HG3 GLN B 15 -9.733 0.043 6.589 1.00 1.55 H new ATOM 0 HE21 GLN B 15 -9.351 0.437 10.101 1.00 3.87 H new ATOM 0 HE22 GLN B 15 -10.787 1.439 10.333 1.00 3.87 H new ATOM 263 N GLY B 16 -10.584 -1.694 4.833 1.00 0.67 N ATOM 264 CA GLY B 16 -9.961 -2.140 3.580 1.00 0.71 C ATOM 265 C GLY B 16 -8.478 -2.461 3.800 1.00 0.93 C ATOM 266 O GLY B 16 -7.849 -1.920 4.712 1.00 1.15 O ATOM 0 H GLY B 16 -10.293 -0.752 5.095 1.00 0.67 H new ATOM 0 HA2 GLY B 16 -10.478 -3.023 3.204 1.00 0.71 H new ATOM 0 HA3 GLY B 16 -10.062 -1.364 2.821 1.00 0.71 H new ATOM 270 N ILE B 17 -7.904 -3.330 2.963 1.00 1.03 N ATOM 271 CA ILE B 17 -6.477 -3.703 3.004 1.00 1.28 C ATOM 272 C ILE B 17 -5.547 -2.511 2.710 1.00 1.29 C ATOM 273 O ILE B 17 -5.885 -1.648 1.907 1.00 1.26 O ATOM 274 CB ILE B 17 -6.225 -4.909 2.064 1.00 1.48 C ATOM 275 CG1 ILE B 17 -4.849 -5.544 2.358 1.00 3.29 C ATOM 276 CG2 ILE B 17 -6.380 -4.550 0.574 1.00 2.95 C ATOM 277 CD1 ILE B 17 -4.632 -6.905 1.684 1.00 4.05 C ATOM 0 H ILE B 17 -8.422 -3.805 2.224 1.00 1.03 H new ATOM 0 HA ILE B 17 -6.230 -4.009 4.021 1.00 1.28 H new ATOM 0 HB ILE B 17 -6.999 -5.648 2.274 1.00 1.48 H new ATOM 0 HG12 ILE B 17 -4.067 -4.859 2.030 1.00 3.29 H new ATOM 0 HG13 ILE B 17 -4.738 -5.662 3.436 1.00 3.29 H new ATOM 0 HG21 ILE B 17 -6.192 -5.434 -0.035 1.00 2.95 H new ATOM 0 HG22 ILE B 17 -7.393 -4.192 0.390 1.00 2.95 H new ATOM 0 HG23 ILE B 17 -5.666 -3.770 0.311 1.00 2.95 H new ATOM 0 HD11 ILE B 17 -3.643 -7.284 1.940 1.00 4.05 H new ATOM 0 HD12 ILE B 17 -5.390 -7.607 2.030 1.00 4.05 H new ATOM 0 HD13 ILE B 17 -4.709 -6.792 0.603 1.00 4.05 H new ATOM 289 N ALA B 18 -4.381 -2.447 3.356 1.00 1.40 N ATOM 290 CA ALA B 18 -3.406 -1.375 3.142 1.00 1.42 C ATOM 291 C ALA B 18 -2.629 -1.502 1.816 1.00 1.39 C ATOM 292 O ALA B 18 -2.320 -2.603 1.352 1.00 1.47 O ATOM 293 CB ALA B 18 -2.453 -1.315 4.342 1.00 1.61 C ATOM 0 H ALA B 18 -4.085 -3.139 4.044 1.00 1.40 H new ATOM 0 HA ALA B 18 -3.960 -0.440 3.059 1.00 1.42 H new ATOM 0 HB1 ALA B 18 -1.725 -0.519 4.189 1.00 1.61 H new ATOM 0 HB2 ALA B 18 -3.023 -1.116 5.250 1.00 1.61 H new ATOM 0 HB3 ALA B 18 -1.933 -2.268 4.442 1.00 1.61 H new ATOM 299 N GLY B 19 -2.261 -0.351 1.249 1.00 1.35 N ATOM 300 CA GLY B 19 -1.561 -0.216 -0.025 1.00 1.38 C ATOM 301 C GLY B 19 -0.097 -0.658 0.025 1.00 1.46 C ATOM 302 O GLY B 19 0.595 -0.539 1.035 1.00 1.74 O ATOM 0 H GLY B 19 -2.452 0.550 1.687 1.00 1.35 H new ATOM 0 HA2 GLY B 19 -2.083 -0.804 -0.780 1.00 1.38 H new ATOM 0 HA3 GLY B 19 -1.606 0.825 -0.345 1.00 1.38 H new ATOM 306 N GLN B 20 0.393 -1.176 -1.097 1.00 1.43 N ATOM 307 CA GLN B 20 1.748 -1.695 -1.237 1.00 1.55 C ATOM 308 C GLN B 20 2.785 -0.578 -1.455 1.00 1.33 C ATOM 309 O GLN B 20 2.487 0.439 -2.077 1.00 1.41 O ATOM 310 CB GLN B 20 1.695 -2.685 -2.403 1.00 2.21 C ATOM 311 CG GLN B 20 2.818 -3.721 -2.411 1.00 2.37 C ATOM 312 CD GLN B 20 2.482 -4.776 -3.456 1.00 3.11 C ATOM 313 OE1 GLN B 20 2.941 -4.723 -4.580 1.00 3.88 O ATOM 314 NE2 GLN B 20 1.593 -5.703 -3.166 1.00 3.55 N ATOM 0 H GLN B 20 -0.155 -1.248 -1.954 1.00 1.43 H new ATOM 0 HA GLN B 20 2.077 -2.188 -0.322 1.00 1.55 H new ATOM 0 HB2 GLN B 20 0.738 -3.206 -2.376 1.00 2.21 H new ATOM 0 HB3 GLN B 20 1.728 -2.126 -3.338 1.00 2.21 H new ATOM 0 HG2 GLN B 20 3.772 -3.247 -2.642 1.00 2.37 H new ATOM 0 HG3 GLN B 20 2.920 -4.179 -1.427 1.00 2.37 H new ATOM 0 HE21 GLN B 20 1.201 -5.757 -2.226 1.00 3.55 H new ATOM 0 HE22 GLN B 20 1.297 -6.367 -3.881 1.00 3.55 H new ATOM 323 N ARG B 21 4.017 -0.777 -0.972 1.00 1.29 N ATOM 324 CA ARG B 21 5.139 0.163 -1.123 1.00 1.25 C ATOM 325 C ARG B 21 5.539 0.344 -2.597 1.00 1.50 C ATOM 326 O ARG B 21 5.775 -0.636 -3.299 1.00 1.73 O ATOM 327 CB ARG B 21 6.316 -0.339 -0.260 1.00 1.26 C ATOM 328 CG ARG B 21 6.424 0.475 1.035 1.00 2.41 C ATOM 329 CD ARG B 21 7.218 -0.230 2.141 1.00 2.31 C ATOM 330 NE ARG B 21 6.347 -1.145 2.903 1.00 3.09 N ATOM 331 CZ ARG B 21 6.521 -2.442 3.148 1.00 3.28 C ATOM 332 NH1 ARG B 21 7.579 -3.107 2.725 1.00 3.17 N ATOM 333 NH2 ARG B 21 5.596 -3.081 3.833 1.00 4.61 N ATOM 0 H ARG B 21 4.270 -1.617 -0.452 1.00 1.29 H new ATOM 0 HA ARG B 21 4.835 1.151 -0.777 1.00 1.25 H new ATOM 0 HB2 ARG B 21 6.175 -1.393 -0.022 1.00 1.26 H new ATOM 0 HB3 ARG B 21 7.246 -0.261 -0.823 1.00 1.26 H new ATOM 0 HG2 ARG B 21 6.897 1.432 0.814 1.00 2.41 H new ATOM 0 HG3 ARG B 21 5.421 0.692 1.402 1.00 2.41 H new ATOM 0 HD2 ARG B 21 8.046 -0.788 1.703 1.00 2.31 H new ATOM 0 HD3 ARG B 21 7.653 0.510 2.812 1.00 2.31 H new ATOM 0 HE ARG B 21 5.501 -0.730 3.293 1.00 3.09 H new ATOM 0 HH11 ARG B 21 8.302 -2.627 2.189 1.00 3.17 H new ATOM 0 HH12 ARG B 21 7.674 -4.101 2.934 1.00 3.17 H new ATOM 0 HH21 ARG B 21 4.770 -2.582 4.163 1.00 4.61 H new ATOM 0 HH22 ARG B 21 5.706 -4.075 4.034 1.00 4.61 H new ATOM 347 N GLY B 22 5.678 1.591 -3.066 1.00 1.77 N ATOM 348 CA GLY B 22 5.534 1.940 -4.493 1.00 2.36 C ATOM 349 C GLY B 22 6.647 1.571 -5.478 1.00 2.79 C ATOM 350 O GLY B 22 6.513 1.929 -6.639 1.00 4.68 O ATOM 0 H GLY B 22 5.894 2.390 -2.469 1.00 1.77 H new ATOM 0 HA2 GLY B 22 4.615 1.476 -4.851 1.00 2.36 H new ATOM 0 HA3 GLY B 22 5.391 3.019 -4.552 1.00 2.36 H new ATOM 354 N VAL B 23 7.708 0.890 -5.042 1.00 2.02 N ATOM 355 CA VAL B 23 8.899 0.400 -5.774 1.00 2.24 C ATOM 356 C VAL B 23 9.901 -0.181 -4.757 1.00 1.84 C ATOM 357 O VAL B 23 9.835 0.136 -3.569 1.00 2.86 O ATOM 358 CB VAL B 23 9.488 1.394 -6.828 1.00 3.59 C ATOM 359 CG1 VAL B 23 11.022 1.514 -6.834 1.00 4.96 C ATOM 360 CG2 VAL B 23 9.074 0.992 -8.257 1.00 3.44 C ATOM 0 H VAL B 23 7.770 0.635 -4.056 1.00 2.02 H new ATOM 0 HA VAL B 23 8.593 -0.411 -6.435 1.00 2.24 H new ATOM 0 HB VAL B 23 9.075 2.356 -6.526 1.00 3.59 H new ATOM 0 HG11 VAL B 23 11.328 2.227 -7.600 1.00 4.96 H new ATOM 0 HG12 VAL B 23 11.364 1.860 -5.858 1.00 4.96 H new ATOM 0 HG13 VAL B 23 11.462 0.540 -7.048 1.00 4.96 H new ATOM 0 HG21 VAL B 23 9.496 1.699 -8.971 1.00 3.44 H new ATOM 0 HG22 VAL B 23 9.445 -0.009 -8.475 1.00 3.44 H new ATOM 0 HG23 VAL B 23 7.987 1.001 -8.337 1.00 3.44 H new ATOM 370 N VAL B 24 10.789 -1.070 -5.195 1.00 1.53 N ATOM 371 CA VAL B 24 11.843 -1.704 -4.401 1.00 1.67 C ATOM 372 C VAL B 24 13.151 -1.614 -5.196 1.00 1.61 C ATOM 373 O VAL B 24 13.124 -1.726 -6.423 1.00 1.48 O ATOM 374 CB VAL B 24 11.452 -3.171 -4.098 1.00 2.56 C ATOM 375 CG1 VAL B 24 12.620 -3.995 -3.549 1.00 2.40 C ATOM 376 CG2 VAL B 24 10.277 -3.231 -3.103 1.00 4.46 C ATOM 0 H VAL B 24 10.795 -1.386 -6.165 1.00 1.53 H new ATOM 0 HA VAL B 24 11.975 -1.200 -3.444 1.00 1.67 H new ATOM 0 HB VAL B 24 11.154 -3.608 -5.051 1.00 2.56 H new ATOM 0 HG11 VAL B 24 12.287 -5.015 -3.355 1.00 2.40 H new ATOM 0 HG12 VAL B 24 13.429 -4.010 -4.279 1.00 2.40 H new ATOM 0 HG13 VAL B 24 12.977 -3.547 -2.621 1.00 2.40 H new ATOM 0 HG21 VAL B 24 10.020 -4.272 -2.906 1.00 4.46 H new ATOM 0 HG22 VAL B 24 10.565 -2.745 -2.171 1.00 4.46 H new ATOM 0 HG23 VAL B 24 9.414 -2.719 -3.528 1.00 4.46 H new ATOM 386 N GLY B 25 14.268 -1.369 -4.502 1.00 2.00 N ATOM 387 CA GLY B 25 15.551 -1.053 -5.109 1.00 2.18 C ATOM 388 C GLY B 25 16.407 -2.258 -5.450 1.00 2.25 C ATOM 389 O GLY B 25 16.026 -3.413 -5.265 1.00 2.53 O ATOM 0 H GLY B 25 14.298 -1.387 -3.483 1.00 2.00 H new ATOM 0 HA2 GLY B 25 15.375 -0.480 -6.020 1.00 2.18 H new ATOM 0 HA3 GLY B 25 16.109 -0.409 -4.430 1.00 2.18 H new ATOM 393 N LEU B 26 17.590 -1.932 -5.957 1.00 2.20 N ATOM 394 CA LEU B 26 18.615 -2.856 -6.425 1.00 2.53 C ATOM 395 C LEU B 26 19.982 -2.146 -6.494 1.00 2.49 C ATOM 396 O LEU B 26 20.000 -0.910 -6.577 1.00 2.34 O ATOM 397 CB LEU B 26 18.214 -3.496 -7.778 1.00 3.02 C ATOM 398 CG LEU B 26 18.133 -2.552 -9.002 1.00 3.06 C ATOM 399 CD1 LEU B 26 18.255 -3.380 -10.291 1.00 3.98 C ATOM 400 CD2 LEU B 26 16.805 -1.776 -9.068 1.00 3.10 C ATOM 0 H LEU B 26 17.876 -0.958 -6.058 1.00 2.20 H new ATOM 0 HA LEU B 26 18.706 -3.673 -5.709 1.00 2.53 H new ATOM 0 HB2 LEU B 26 18.930 -4.286 -8.005 1.00 3.02 H new ATOM 0 HB3 LEU B 26 17.242 -3.973 -7.653 1.00 3.02 H new ATOM 0 HG LEU B 26 18.947 -1.834 -8.901 1.00 3.06 H new ATOM 0 HD11 LEU B 26 18.198 -2.718 -11.155 1.00 3.98 H new ATOM 0 HD12 LEU B 26 19.211 -3.904 -10.298 1.00 3.98 H new ATOM 0 HD13 LEU B 26 17.443 -4.105 -10.336 1.00 3.98 H new ATOM 0 HD21 LEU B 26 16.804 -1.130 -9.946 1.00 3.10 H new ATOM 0 HD22 LEU B 26 15.975 -2.480 -9.134 1.00 3.10 H new ATOM 0 HD23 LEU B 26 16.694 -1.168 -8.170 1.00 3.10 H new ATOM 412 N PRO B 27 21.090 -2.909 -6.439 1.00 2.73 N ATOM 413 CA PRO B 27 22.418 -2.449 -6.818 1.00 2.88 C ATOM 414 C PRO B 27 22.684 -2.684 -8.327 1.00 3.28 C ATOM 415 O PRO B 27 21.745 -3.122 -9.036 1.00 3.32 O ATOM 416 CB PRO B 27 23.342 -3.298 -5.941 1.00 3.02 C ATOM 417 CG PRO B 27 22.663 -4.666 -6.001 1.00 3.22 C ATOM 418 CD PRO B 27 21.173 -4.334 -6.140 1.00 3.01 C ATOM 0 HA PRO B 27 22.562 -1.379 -6.671 1.00 2.88 H new ATOM 0 HB2 PRO B 27 24.360 -3.330 -6.330 1.00 3.02 H new ATOM 0 HB3 PRO B 27 23.402 -2.916 -4.922 1.00 3.02 H new ATOM 0 HG2 PRO B 27 23.022 -5.253 -6.846 1.00 3.22 H new ATOM 0 HG3 PRO B 27 22.860 -5.249 -5.101 1.00 3.22 H new ATOM 0 HD2 PRO B 27 20.717 -4.924 -6.935 1.00 3.01 H new ATOM 0 HD3 PRO B 27 20.636 -4.569 -5.221 1.00 3.01 H new ATOM 427 N PRO C 11 -22.562 -1.843 4.395 1.00 2.52 N ATOM 428 CA PRO C 11 -21.360 -1.582 3.560 1.00 2.27 C ATOM 429 C PRO C 11 -20.179 -2.487 3.968 1.00 1.97 C ATOM 430 O PRO C 11 -20.181 -3.008 5.094 1.00 1.92 O ATOM 431 CB PRO C 11 -21.007 -0.090 3.712 1.00 2.23 C ATOM 432 CG PRO C 11 -21.689 0.322 5.015 1.00 2.30 C ATOM 433 CD PRO C 11 -22.948 -0.538 4.973 1.00 2.55 C ATOM 0 HA PRO C 11 -21.570 -1.815 2.516 1.00 2.27 H new ATOM 0 HB2 PRO C 11 -19.929 0.062 3.761 1.00 2.23 H new ATOM 0 HB3 PRO C 11 -21.373 0.495 2.868 1.00 2.23 H new ATOM 0 HG2 PRO C 11 -21.073 0.108 5.888 1.00 2.30 H new ATOM 0 HG3 PRO C 11 -21.919 1.387 5.041 1.00 2.30 H new ATOM 0 HD2 PRO C 11 -23.361 -0.667 5.974 1.00 2.55 H new ATOM 0 HD3 PRO C 11 -23.720 -0.062 4.369 1.00 2.55 H new ATOM 443 N PRO C 12 -19.174 -2.646 3.084 1.00 1.85 N ATOM 444 CA PRO C 12 -17.875 -3.213 3.431 1.00 1.64 C ATOM 445 C PRO C 12 -17.103 -2.224 4.326 1.00 1.32 C ATOM 446 O PRO C 12 -17.718 -1.502 5.114 1.00 1.42 O ATOM 447 CB PRO C 12 -17.220 -3.508 2.076 1.00 1.80 C ATOM 448 CG PRO C 12 -17.763 -2.420 1.161 1.00 1.77 C ATOM 449 CD PRO C 12 -19.178 -2.200 1.693 1.00 1.98 C ATOM 0 HA PRO C 12 -17.916 -4.128 4.021 1.00 1.64 H new ATOM 0 HB2 PRO C 12 -16.133 -3.469 2.141 1.00 1.80 H new ATOM 0 HB3 PRO C 12 -17.482 -4.502 1.714 1.00 1.80 H new ATOM 0 HG2 PRO C 12 -17.165 -1.510 1.216 1.00 1.77 H new ATOM 0 HG3 PRO C 12 -17.768 -2.735 0.118 1.00 1.77 H new ATOM 0 HD2 PRO C 12 -19.459 -1.149 1.624 1.00 1.98 H new ATOM 0 HD3 PRO C 12 -19.904 -2.764 1.107 1.00 1.98 H new ATOM 457 N GLY C 13 -15.771 -2.195 4.255 1.00 1.07 N ATOM 458 CA GLY C 13 -14.972 -1.141 4.880 1.00 0.92 C ATOM 459 C GLY C 13 -14.911 0.118 4.000 1.00 0.92 C ATOM 460 O GLY C 13 -15.426 0.113 2.877 1.00 1.13 O ATOM 0 H GLY C 13 -15.218 -2.898 3.765 1.00 1.07 H new ATOM 0 HA2 GLY C 13 -15.398 -0.887 5.851 1.00 0.92 H new ATOM 0 HA3 GLY C 13 -13.962 -1.508 5.062 1.00 0.92 H new ATOM 464 N PRO C 14 -14.271 1.193 4.482 1.00 1.08 N ATOM 465 CA PRO C 14 -13.816 2.287 3.643 1.00 1.44 C ATOM 466 C PRO C 14 -12.505 1.894 2.940 1.00 1.47 C ATOM 467 O PRO C 14 -11.986 0.793 3.098 1.00 2.37 O ATOM 468 CB PRO C 14 -13.617 3.448 4.623 1.00 1.80 C ATOM 469 CG PRO C 14 -13.078 2.733 5.861 1.00 1.68 C ATOM 470 CD PRO C 14 -13.839 1.405 5.856 1.00 1.25 C ATOM 0 HA PRO C 14 -14.514 2.550 2.848 1.00 1.44 H new ATOM 0 HB2 PRO C 14 -12.914 4.188 4.241 1.00 1.80 H new ATOM 0 HB3 PRO C 14 -14.550 3.972 4.829 1.00 1.80 H new ATOM 0 HG2 PRO C 14 -12.000 2.580 5.801 1.00 1.68 H new ATOM 0 HG3 PRO C 14 -13.269 3.303 6.770 1.00 1.68 H new ATOM 0 HD2 PRO C 14 -13.201 0.589 6.194 1.00 1.25 H new ATOM 0 HD3 PRO C 14 -14.693 1.443 6.532 1.00 1.25 H new ATOM 478 N GLN C 15 -11.958 2.833 2.179 1.00 1.42 N ATOM 479 CA GLN C 15 -10.564 2.890 1.759 1.00 1.23 C ATOM 480 C GLN C 15 -9.561 2.518 2.871 1.00 1.19 C ATOM 481 O GLN C 15 -9.443 3.216 3.877 1.00 1.80 O ATOM 482 CB GLN C 15 -10.327 4.319 1.229 1.00 1.52 C ATOM 483 CG GLN C 15 -8.937 4.595 0.636 1.00 1.43 C ATOM 484 CD GLN C 15 -8.716 3.906 -0.701 1.00 1.39 C ATOM 485 OE1 GLN C 15 -8.697 4.523 -1.753 1.00 1.73 O ATOM 486 NE2 GLN C 15 -8.569 2.604 -0.724 1.00 1.21 N ATOM 0 H GLN C 15 -12.503 3.616 1.819 1.00 1.42 H new ATOM 0 HA GLN C 15 -10.387 2.141 0.988 1.00 1.23 H new ATOM 0 HB2 GLN C 15 -11.075 4.530 0.465 1.00 1.52 H new ATOM 0 HB3 GLN C 15 -10.498 5.021 2.045 1.00 1.52 H new ATOM 0 HG2 GLN C 15 -8.808 5.670 0.511 1.00 1.43 H new ATOM 0 HG3 GLN C 15 -8.175 4.263 1.341 1.00 1.43 H new ATOM 0 HE21 GLN C 15 -8.583 2.074 0.147 1.00 1.21 H new ATOM 0 HE22 GLN C 15 -8.441 2.121 -1.613 1.00 1.21 H new ATOM 495 N GLY C 16 -8.781 1.457 2.624 1.00 0.88 N ATOM 496 CA GLY C 16 -7.597 1.068 3.392 1.00 0.93 C ATOM 497 C GLY C 16 -6.469 2.093 3.288 1.00 1.06 C ATOM 498 O GLY C 16 -6.433 2.934 2.390 1.00 1.13 O ATOM 0 H GLY C 16 -8.969 0.821 1.849 1.00 0.88 H new ATOM 0 HA2 GLY C 16 -7.873 0.941 4.439 1.00 0.93 H new ATOM 0 HA3 GLY C 16 -7.239 0.102 3.037 1.00 0.93 H new ATOM 502 N ILE C 17 -5.521 2.027 4.219 1.00 1.22 N ATOM 503 CA ILE C 17 -4.456 3.040 4.345 1.00 1.42 C ATOM 504 C ILE C 17 -3.496 2.962 3.151 1.00 1.21 C ATOM 505 O ILE C 17 -3.187 1.867 2.695 1.00 1.06 O ATOM 506 CB ILE C 17 -3.702 2.889 5.687 1.00 1.73 C ATOM 507 CG1 ILE C 17 -4.639 2.809 6.916 1.00 1.85 C ATOM 508 CG2 ILE C 17 -2.692 4.040 5.852 1.00 2.06 C ATOM 509 CD1 ILE C 17 -5.607 3.991 7.078 1.00 3.72 C ATOM 0 H ILE C 17 -5.462 1.277 4.908 1.00 1.22 H new ATOM 0 HA ILE C 17 -4.919 4.027 4.340 1.00 1.42 H new ATOM 0 HB ILE C 17 -3.176 1.935 5.647 1.00 1.73 H new ATOM 0 HG12 ILE C 17 -5.221 1.890 6.850 1.00 1.85 H new ATOM 0 HG13 ILE C 17 -4.027 2.735 7.815 1.00 1.85 H new ATOM 0 HG21 ILE C 17 -2.164 3.928 6.799 1.00 2.06 H new ATOM 0 HG22 ILE C 17 -1.975 4.015 5.032 1.00 2.06 H new ATOM 0 HG23 ILE C 17 -3.221 4.993 5.842 1.00 2.06 H new ATOM 0 HD11 ILE C 17 -6.219 3.841 7.967 1.00 3.72 H new ATOM 0 HD12 ILE C 17 -5.039 4.915 7.181 1.00 3.72 H new ATOM 0 HD13 ILE C 17 -6.251 4.057 6.201 1.00 3.72 H new ATOM 521 N ALA C 18 -3.007 4.101 2.658 1.00 1.30 N ATOM 522 CA ALA C 18 -2.037 4.155 1.563 1.00 1.15 C ATOM 523 C ALA C 18 -0.657 3.574 1.940 1.00 1.11 C ATOM 524 O ALA C 18 -0.243 3.580 3.103 1.00 1.30 O ATOM 525 CB ALA C 18 -1.934 5.602 1.065 1.00 1.42 C ATOM 0 H ALA C 18 -3.275 5.020 3.010 1.00 1.30 H new ATOM 0 HA ALA C 18 -2.397 3.515 0.757 1.00 1.15 H new ATOM 0 HB1 ALA C 18 -1.214 5.655 0.249 1.00 1.42 H new ATOM 0 HB2 ALA C 18 -2.910 5.935 0.711 1.00 1.42 H new ATOM 0 HB3 ALA C 18 -1.605 6.245 1.881 1.00 1.42 H new ATOM 531 N GLY C 19 0.073 3.110 0.923 1.00 0.96 N ATOM 532 CA GLY C 19 1.396 2.504 1.068 1.00 0.99 C ATOM 533 C GLY C 19 2.484 3.516 1.425 1.00 1.01 C ATOM 534 O GLY C 19 2.387 4.710 1.143 1.00 1.15 O ATOM 0 H GLY C 19 -0.247 3.147 -0.045 1.00 0.96 H new ATOM 0 HA2 GLY C 19 1.355 1.736 1.841 1.00 0.99 H new ATOM 0 HA3 GLY C 19 1.664 2.005 0.137 1.00 0.99 H new ATOM 538 N GLN C 20 3.569 3.019 2.015 1.00 1.06 N ATOM 539 CA GLN C 20 4.713 3.845 2.404 1.00 1.16 C ATOM 540 C GLN C 20 5.653 4.096 1.209 1.00 1.21 C ATOM 541 O GLN C 20 5.491 3.508 0.135 1.00 1.26 O ATOM 542 CB GLN C 20 5.473 3.200 3.584 1.00 1.32 C ATOM 543 CG GLN C 20 4.598 2.783 4.787 1.00 1.70 C ATOM 544 CD GLN C 20 3.860 1.450 4.615 1.00 2.24 C ATOM 545 OE1 GLN C 20 4.253 0.575 3.847 1.00 3.00 O ATOM 546 NE2 GLN C 20 2.759 1.246 5.304 1.00 2.59 N ATOM 0 H GLN C 20 3.681 2.030 2.238 1.00 1.06 H new ATOM 0 HA GLN C 20 4.334 4.813 2.732 1.00 1.16 H new ATOM 0 HB2 GLN C 20 6.000 2.319 3.217 1.00 1.32 H new ATOM 0 HB3 GLN C 20 6.230 3.902 3.933 1.00 1.32 H new ATOM 0 HG2 GLN C 20 5.230 2.721 5.673 1.00 1.70 H new ATOM 0 HG3 GLN C 20 3.864 3.567 4.973 1.00 1.70 H new ATOM 0 HE21 GLN C 20 2.419 1.962 5.946 1.00 2.59 H new ATOM 0 HE22 GLN C 20 2.245 0.372 5.197 1.00 2.59 H new ATOM 555 N ARG C 21 6.671 4.943 1.412 1.00 1.33 N ATOM 556 CA ARG C 21 7.779 5.113 0.464 1.00 1.41 C ATOM 557 C ARG C 21 8.492 3.779 0.231 1.00 1.27 C ATOM 558 O ARG C 21 8.782 3.040 1.174 1.00 1.23 O ATOM 559 CB ARG C 21 8.743 6.208 0.954 1.00 1.59 C ATOM 560 CG ARG C 21 9.727 6.776 -0.093 1.00 1.90 C ATOM 561 CD ARG C 21 10.948 5.910 -0.456 1.00 1.32 C ATOM 562 NE ARG C 21 12.152 6.722 -0.726 1.00 2.07 N ATOM 563 CZ ARG C 21 12.421 7.449 -1.807 1.00 2.66 C ATOM 564 NH1 ARG C 21 11.632 7.487 -2.857 1.00 3.69 N ATOM 565 NH2 ARG C 21 13.524 8.162 -1.848 1.00 3.44 N ATOM 0 H ARG C 21 6.749 5.531 2.242 1.00 1.33 H new ATOM 0 HA ARG C 21 7.380 5.439 -0.496 1.00 1.41 H new ATOM 0 HB2 ARG C 21 8.150 7.033 1.349 1.00 1.59 H new ATOM 0 HB3 ARG C 21 9.323 5.806 1.785 1.00 1.59 H new ATOM 0 HG2 ARG C 21 9.169 6.973 -1.008 1.00 1.90 H new ATOM 0 HG3 ARG C 21 10.091 7.736 0.272 1.00 1.90 H new ATOM 0 HD2 ARG C 21 11.155 5.218 0.360 1.00 1.32 H new ATOM 0 HD3 ARG C 21 10.715 5.307 -1.334 1.00 1.32 H new ATOM 0 HE ARG C 21 12.863 6.726 0.005 1.00 2.07 H new ATOM 0 HH11 ARG C 21 10.769 6.943 -2.867 1.00 3.69 H new ATOM 0 HH12 ARG C 21 11.882 8.060 -3.663 1.00 3.69 H new ATOM 0 HH21 ARG C 21 14.166 8.155 -1.055 1.00 3.44 H new ATOM 0 HH22 ARG C 21 13.739 8.722 -2.673 1.00 3.44 H new ATOM 579 N GLY C 22 8.776 3.493 -1.036 1.00 1.34 N ATOM 580 CA GLY C 22 9.389 2.248 -1.496 1.00 1.33 C ATOM 581 C GLY C 22 10.821 2.040 -1.000 1.00 1.11 C ATOM 582 O GLY C 22 11.458 2.957 -0.489 1.00 1.07 O ATOM 0 H GLY C 22 8.580 4.142 -1.798 1.00 1.34 H new ATOM 0 HA2 GLY C 22 8.776 1.409 -1.166 1.00 1.33 H new ATOM 0 HA3 GLY C 22 9.387 2.235 -2.586 1.00 1.33 H new ATOM 586 N VAL C 23 11.328 0.822 -1.166 1.00 1.23 N ATOM 587 CA VAL C 23 12.658 0.418 -0.694 1.00 1.27 C ATOM 588 C VAL C 23 13.733 1.009 -1.623 1.00 0.99 C ATOM 589 O VAL C 23 13.475 1.231 -2.804 1.00 0.89 O ATOM 590 CB VAL C 23 12.726 -1.121 -0.548 1.00 1.75 C ATOM 591 CG1 VAL C 23 14.103 -1.623 -0.112 1.00 1.97 C ATOM 592 CG2 VAL C 23 11.676 -1.620 0.466 1.00 2.06 C ATOM 0 H VAL C 23 10.822 0.073 -1.639 1.00 1.23 H new ATOM 0 HA VAL C 23 12.854 0.819 0.300 1.00 1.27 H new ATOM 0 HB VAL C 23 12.520 -1.522 -1.540 1.00 1.75 H new ATOM 0 HG11 VAL C 23 14.084 -2.710 -0.028 1.00 1.97 H new ATOM 0 HG12 VAL C 23 14.848 -1.329 -0.851 1.00 1.97 H new ATOM 0 HG13 VAL C 23 14.359 -1.189 0.854 1.00 1.97 H new ATOM 0 HG21 VAL C 23 11.741 -2.705 0.553 1.00 2.06 H new ATOM 0 HG22 VAL C 23 11.865 -1.166 1.439 1.00 2.06 H new ATOM 0 HG23 VAL C 23 10.679 -1.343 0.124 1.00 2.06 H new ATOM 602 N VAL C 24 14.904 1.316 -1.065 1.00 1.12 N ATOM 603 CA VAL C 24 16.053 1.986 -1.707 1.00 1.12 C ATOM 604 C VAL C 24 17.081 0.923 -2.174 1.00 1.18 C ATOM 605 O VAL C 24 16.894 -0.262 -1.887 1.00 1.33 O ATOM 606 CB VAL C 24 16.638 3.016 -0.701 1.00 1.51 C ATOM 607 CG1 VAL C 24 17.902 3.763 -1.149 1.00 2.83 C ATOM 608 CG2 VAL C 24 15.568 4.096 -0.405 1.00 2.67 C ATOM 0 H VAL C 24 15.096 1.092 -0.089 1.00 1.12 H new ATOM 0 HA VAL C 24 15.754 2.532 -2.602 1.00 1.12 H new ATOM 0 HB VAL C 24 16.920 2.414 0.163 1.00 1.51 H new ATOM 0 HG11 VAL C 24 18.214 4.452 -0.365 1.00 2.83 H new ATOM 0 HG12 VAL C 24 18.700 3.046 -1.341 1.00 2.83 H new ATOM 0 HG13 VAL C 24 17.690 4.322 -2.060 1.00 2.83 H new ATOM 0 HG21 VAL C 24 15.970 4.823 0.300 1.00 2.67 H new ATOM 0 HG22 VAL C 24 15.295 4.602 -1.331 1.00 2.67 H new ATOM 0 HG23 VAL C 24 14.684 3.624 0.025 1.00 2.67 H new ATOM 618 N GLY C 25 18.151 1.320 -2.880 1.00 1.30 N ATOM 619 CA GLY C 25 19.355 0.500 -3.126 1.00 1.51 C ATOM 620 C GLY C 25 20.051 -0.018 -1.856 1.00 1.84 C ATOM 621 O GLY C 25 19.624 0.289 -0.740 1.00 2.01 O ATOM 0 H GLY C 25 18.208 2.244 -3.308 1.00 1.30 H new ATOM 0 HA2 GLY C 25 19.077 -0.353 -3.745 1.00 1.51 H new ATOM 0 HA3 GLY C 25 20.069 1.091 -3.700 1.00 1.51 H new ATOM 625 N LEU C 26 21.062 -0.881 -2.042 1.00 2.14 N ATOM 626 CA LEU C 26 21.541 -1.825 -1.015 1.00 2.73 C ATOM 627 C LEU C 26 22.908 -1.447 -0.411 1.00 3.11 C ATOM 628 O LEU C 26 23.908 -1.480 -1.160 1.00 3.50 O ATOM 629 CB LEU C 26 21.563 -3.264 -1.587 1.00 3.15 C ATOM 630 CG LEU C 26 20.376 -3.732 -2.447 1.00 3.40 C ATOM 631 CD1 LEU C 26 20.487 -5.244 -2.652 1.00 4.43 C ATOM 632 CD2 LEU C 26 19.000 -3.457 -1.852 1.00 4.00 C ATOM 0 H LEU C 26 21.577 -0.945 -2.920 1.00 2.14 H new ATOM 0 HA LEU C 26 20.833 -1.771 -0.188 1.00 2.73 H new ATOM 0 HB2 LEU C 26 22.468 -3.368 -2.186 1.00 3.15 H new ATOM 0 HB3 LEU C 26 21.656 -3.953 -0.747 1.00 3.15 H new ATOM 0 HG LEU C 26 20.443 -3.160 -3.373 1.00 3.40 H new ATOM 0 HD11 LEU C 26 19.652 -5.591 -3.260 1.00 4.43 H new ATOM 0 HD12 LEU C 26 21.425 -5.475 -3.158 1.00 4.43 H new ATOM 0 HD13 LEU C 26 20.464 -5.745 -1.684 1.00 4.43 H new ATOM 0 HD21 LEU C 26 18.230 -3.823 -2.531 1.00 4.00 H new ATOM 0 HD22 LEU C 26 18.910 -3.967 -0.893 1.00 4.00 H new ATOM 0 HD23 LEU C 26 18.875 -2.384 -1.706 1.00 4.00 H new