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 Single : A 15 GLN : amide:sc= -0.538 K(o=-0.54,f=-2.2!) USER MOD Single : A 20 GLN : amide:sc= -1.14 X(o=-1.1,f=-1.3) USER MOD Single : B 15 GLN : amide:sc= 0.226 K(o=0.23,f=-4.2!) USER MOD Single : B 20 GLN : amide:sc= 0.496 K(o=0.5,f=-9.4!) USER MOD Single : C 15 GLN : amide:sc= -0.905 X(o=-0.9,f=-0.63) USER MOD Single : C 20 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -18.574 -7.414 1.664 1.00 2.05 N ATOM 9 CA PRO A 14 -17.120 -7.449 1.784 1.00 1.60 C ATOM 10 C PRO A 14 -16.642 -6.549 2.931 1.00 1.14 C ATOM 11 O PRO A 14 -17.437 -5.868 3.580 1.00 1.21 O ATOM 12 CB PRO A 14 -16.607 -6.971 0.420 1.00 1.96 C ATOM 13 CG PRO A 14 -17.661 -5.945 0.015 1.00 2.22 C ATOM 14 CD PRO A 14 -18.961 -6.544 0.558 1.00 2.35 C ATOM 0 HA PRO A 14 -16.743 -8.443 2.025 1.00 1.60 H new ATOM 0 HB2 PRO A 14 -15.614 -6.527 0.492 1.00 1.96 H new ATOM 0 HB3 PRO A 14 -16.539 -7.789 -0.298 1.00 1.96 H new ATOM 0 HG2 PRO A 14 -17.457 -4.966 0.449 1.00 2.22 H new ATOM 0 HG3 PRO A 14 -17.700 -5.813 -1.066 1.00 2.22 H new ATOM 0 HD2 PRO A 14 -19.639 -5.761 0.897 1.00 2.35 H new ATOM 0 HD3 PRO A 14 -19.484 -7.106 -0.216 1.00 2.35 H new ATOM 22 N GLN A 15 -15.326 -6.541 3.144 1.00 1.06 N ATOM 23 CA GLN A 15 -14.593 -5.568 3.956 1.00 1.11 C ATOM 24 C GLN A 15 -14.293 -4.285 3.148 1.00 0.94 C ATOM 25 O GLN A 15 -15.056 -3.934 2.248 1.00 1.12 O ATOM 26 CB GLN A 15 -13.373 -6.260 4.619 1.00 1.82 C ATOM 27 CG GLN A 15 -12.541 -7.247 3.773 1.00 1.69 C ATOM 28 CD GLN A 15 -12.361 -6.816 2.326 1.00 1.77 C ATOM 29 OE1 GLN A 15 -13.090 -7.248 1.447 1.00 2.71 O ATOM 30 NE2 GLN A 15 -11.455 -5.907 2.058 1.00 2.06 N ATOM 0 H GLN A 15 -14.712 -7.246 2.736 1.00 1.06 H new ATOM 0 HA GLN A 15 -15.204 -5.210 4.784 1.00 1.11 H new ATOM 0 HB2 GLN A 15 -12.701 -5.479 4.975 1.00 1.82 H new ATOM 0 HB3 GLN A 15 -13.732 -6.796 5.497 1.00 1.82 H new ATOM 0 HG2 GLN A 15 -11.559 -7.366 4.232 1.00 1.69 H new ATOM 0 HG3 GLN A 15 -13.023 -8.224 3.794 1.00 1.69 H new ATOM 0 HE21 GLN A 15 -10.852 -5.554 2.801 1.00 2.06 H new ATOM 0 HE22 GLN A 15 -11.353 -5.553 1.107 1.00 2.06 H new ATOM 39 N GLY A 16 -13.254 -3.526 3.511 1.00 0.92 N ATOM 40 CA GLY A 16 -12.952 -2.216 2.916 1.00 1.02 C ATOM 41 C GLY A 16 -12.122 -2.246 1.638 1.00 1.06 C ATOM 42 O GLY A 16 -11.611 -3.279 1.212 1.00 1.47 O ATOM 0 H GLY A 16 -12.591 -3.805 4.234 1.00 0.92 H new ATOM 0 HA2 GLY A 16 -13.893 -1.708 2.704 1.00 1.02 H new ATOM 0 HA3 GLY A 16 -12.424 -1.614 3.656 1.00 1.02 H new ATOM 46 N ILE A 17 -11.967 -1.078 1.015 1.00 0.94 N ATOM 47 CA ILE A 17 -11.149 -0.944 -0.197 1.00 1.10 C ATOM 48 C ILE A 17 -9.690 -1.215 0.171 1.00 1.08 C ATOM 49 O ILE A 17 -9.220 -0.708 1.187 1.00 1.09 O ATOM 50 CB ILE A 17 -11.290 0.446 -0.859 1.00 1.33 C ATOM 51 CG1 ILE A 17 -12.728 0.989 -0.938 1.00 1.50 C ATOM 52 CG2 ILE A 17 -10.703 0.393 -2.284 1.00 1.90 C ATOM 53 CD1 ILE A 17 -13.152 1.827 0.272 1.00 2.52 C ATOM 0 H ILE A 17 -12.397 -0.208 1.328 1.00 0.94 H new ATOM 0 HA ILE A 17 -11.501 -1.669 -0.931 1.00 1.10 H new ATOM 0 HB ILE A 17 -10.743 1.132 -0.212 1.00 1.33 H new ATOM 0 HG12 ILE A 17 -12.826 1.596 -1.838 1.00 1.50 H new ATOM 0 HG13 ILE A 17 -13.416 0.150 -1.043 1.00 1.50 H new ATOM 0 HG21 ILE A 17 -10.801 1.371 -2.754 1.00 1.90 H new ATOM 0 HG22 ILE A 17 -9.649 0.118 -2.234 1.00 1.90 H new ATOM 0 HG23 ILE A 17 -11.244 -0.348 -2.873 1.00 1.90 H new ATOM 0 HD11 ILE A 17 -14.178 2.170 0.136 1.00 2.52 H new ATOM 0 HD12 ILE A 17 -13.090 1.220 1.175 1.00 2.52 H new ATOM 0 HD13 ILE A 17 -12.491 2.688 0.368 1.00 2.52 H new ATOM 65 N ALA A 18 -8.954 -1.962 -0.650 1.00 1.16 N ATOM 66 CA ALA A 18 -7.515 -2.106 -0.475 1.00 1.22 C ATOM 67 C ALA A 18 -6.819 -0.737 -0.560 1.00 1.25 C ATOM 68 O ALA A 18 -7.063 0.056 -1.473 1.00 1.71 O ATOM 69 CB ALA A 18 -6.973 -3.100 -1.508 1.00 1.44 C ATOM 0 H ALA A 18 -9.334 -2.477 -1.444 1.00 1.16 H new ATOM 0 HA ALA A 18 -7.303 -2.504 0.517 1.00 1.22 H new ATOM 0 HB1 ALA A 18 -5.896 -3.209 -1.378 1.00 1.44 H new ATOM 0 HB2 ALA A 18 -7.455 -4.068 -1.369 1.00 1.44 H new ATOM 0 HB3 ALA A 18 -7.182 -2.731 -2.512 1.00 1.44 H new ATOM 75 N GLY A 19 -5.960 -0.476 0.417 1.00 0.94 N ATOM 76 CA GLY A 19 -5.085 0.680 0.517 1.00 0.89 C ATOM 77 C GLY A 19 -4.135 0.809 -0.661 1.00 1.11 C ATOM 78 O GLY A 19 -3.798 -0.157 -1.347 1.00 1.62 O ATOM 0 H GLY A 19 -5.851 -1.108 1.210 1.00 0.94 H new ATOM 0 HA2 GLY A 19 -5.692 1.583 0.588 1.00 0.89 H new ATOM 0 HA3 GLY A 19 -4.506 0.612 1.438 1.00 0.89 H new ATOM 82 N GLN A 20 -3.737 2.049 -0.922 1.00 1.08 N ATOM 83 CA GLN A 20 -3.112 2.429 -2.182 1.00 1.25 C ATOM 84 C GLN A 20 -1.667 1.919 -2.247 1.00 1.23 C ATOM 85 O GLN A 20 -0.964 1.919 -1.236 1.00 1.21 O ATOM 86 CB GLN A 20 -3.192 3.956 -2.374 1.00 1.38 C ATOM 87 CG GLN A 20 -4.623 4.536 -2.278 1.00 1.37 C ATOM 88 CD GLN A 20 -5.073 4.832 -0.842 1.00 2.55 C ATOM 89 OE1 GLN A 20 -4.581 5.727 -0.186 1.00 3.87 O ATOM 90 NE2 GLN A 20 -5.984 4.080 -0.267 1.00 3.39 N ATOM 0 H GLN A 20 -3.839 2.821 -0.263 1.00 1.08 H new ATOM 0 HA GLN A 20 -3.655 1.961 -3.003 1.00 1.25 H new ATOM 0 HB2 GLN A 20 -2.566 4.438 -1.623 1.00 1.38 H new ATOM 0 HB3 GLN A 20 -2.774 4.210 -3.348 1.00 1.38 H new ATOM 0 HG2 GLN A 20 -4.673 5.455 -2.862 1.00 1.37 H new ATOM 0 HG3 GLN A 20 -5.322 3.833 -2.731 1.00 1.37 H new ATOM 0 HE21 GLN A 20 -6.419 3.318 -0.787 1.00 3.39 H new ATOM 0 HE22 GLN A 20 -6.256 4.258 0.700 1.00 3.39 H new ATOM 99 N ARG A 21 -1.203 1.499 -3.431 1.00 1.34 N ATOM 100 CA ARG A 21 0.187 1.128 -3.666 1.00 1.30 C ATOM 101 C ARG A 21 1.136 2.237 -3.205 1.00 1.03 C ATOM 102 O ARG A 21 0.924 3.408 -3.513 1.00 1.02 O ATOM 103 CB ARG A 21 0.358 0.855 -5.165 1.00 1.52 C ATOM 104 CG ARG A 21 1.754 0.339 -5.533 1.00 1.84 C ATOM 105 CD ARG A 21 2.163 -0.947 -4.802 1.00 2.83 C ATOM 106 NE ARG A 21 1.147 -2.010 -4.861 1.00 2.92 N ATOM 107 CZ ARG A 21 0.758 -2.730 -5.904 1.00 3.26 C ATOM 108 NH1 ARG A 21 1.289 -2.571 -7.101 1.00 3.30 N ATOM 109 NH2 ARG A 21 -0.186 -3.628 -5.719 1.00 4.51 N ATOM 0 H ARG A 21 -1.793 1.408 -4.258 1.00 1.34 H new ATOM 0 HA ARG A 21 0.434 0.235 -3.092 1.00 1.30 H new ATOM 0 HB2 ARG A 21 -0.387 0.124 -5.481 1.00 1.52 H new ATOM 0 HB3 ARG A 21 0.160 1.773 -5.719 1.00 1.52 H new ATOM 0 HG2 ARG A 21 1.791 0.160 -6.608 1.00 1.84 H new ATOM 0 HG3 ARG A 21 2.486 1.116 -5.314 1.00 1.84 H new ATOM 0 HD2 ARG A 21 3.092 -1.320 -5.234 1.00 2.83 H new ATOM 0 HD3 ARG A 21 2.369 -0.711 -3.758 1.00 2.83 H new ATOM 0 HE ARG A 21 0.679 -2.221 -3.980 1.00 2.92 H new ATOM 0 HH11 ARG A 21 2.022 -1.877 -7.245 1.00 3.30 H new ATOM 0 HH12 ARG A 21 0.966 -3.142 -7.882 1.00 3.30 H new ATOM 0 HH21 ARG A 21 -0.596 -3.754 -4.794 1.00 4.51 H new ATOM 0 HH22 ARG A 21 -0.508 -4.198 -6.501 1.00 4.51 H new ATOM 123 N GLY A 22 2.204 1.840 -2.513 1.00 1.05 N ATOM 124 CA GLY A 22 3.138 2.768 -1.886 1.00 1.03 C ATOM 125 C GLY A 22 4.055 3.477 -2.872 1.00 1.15 C ATOM 126 O GLY A 22 4.194 3.101 -4.038 1.00 1.51 O ATOM 0 H GLY A 22 2.445 0.859 -2.372 1.00 1.05 H new ATOM 0 HA2 GLY A 22 2.574 3.515 -1.328 1.00 1.03 H new ATOM 0 HA3 GLY A 22 3.747 2.224 -1.165 1.00 1.03 H new ATOM 130 N VAL A 23 4.714 4.499 -2.342 1.00 1.17 N ATOM 131 CA VAL A 23 5.641 5.384 -3.055 1.00 1.48 C ATOM 132 C VAL A 23 6.871 4.586 -3.491 1.00 1.37 C ATOM 133 O VAL A 23 7.462 3.877 -2.681 1.00 1.36 O ATOM 134 CB VAL A 23 6.059 6.571 -2.159 1.00 1.85 C ATOM 135 CG1 VAL A 23 6.815 7.626 -2.977 1.00 2.45 C ATOM 136 CG2 VAL A 23 4.860 7.200 -1.432 1.00 2.22 C ATOM 0 H VAL A 23 4.616 4.750 -1.358 1.00 1.17 H new ATOM 0 HA VAL A 23 5.142 5.787 -3.936 1.00 1.48 H new ATOM 0 HB VAL A 23 6.727 6.178 -1.393 1.00 1.85 H new ATOM 0 HG11 VAL A 23 7.101 8.454 -2.328 1.00 2.45 H new ATOM 0 HG12 VAL A 23 7.710 7.179 -3.410 1.00 2.45 H new ATOM 0 HG13 VAL A 23 6.172 7.996 -3.776 1.00 2.45 H new ATOM 0 HG21 VAL A 23 5.203 8.030 -0.815 1.00 2.22 H new ATOM 0 HG22 VAL A 23 4.141 7.566 -2.165 1.00 2.22 H new ATOM 0 HG23 VAL A 23 4.384 6.450 -0.800 1.00 2.22 H new ATOM 146 N VAL A 24 7.248 4.670 -4.766 1.00 1.42 N ATOM 147 CA VAL A 24 8.311 3.827 -5.352 1.00 1.34 C ATOM 148 C VAL A 24 9.680 3.963 -4.664 1.00 1.18 C ATOM 149 O VAL A 24 10.055 5.037 -4.181 1.00 1.29 O ATOM 150 CB VAL A 24 8.444 4.008 -6.881 1.00 1.54 C ATOM 151 CG1 VAL A 24 7.171 3.502 -7.580 1.00 2.13 C ATOM 152 CG2 VAL A 24 8.731 5.464 -7.288 1.00 1.92 C ATOM 0 H VAL A 24 6.830 5.322 -5.430 1.00 1.42 H new ATOM 0 HA VAL A 24 7.974 2.808 -5.161 1.00 1.34 H new ATOM 0 HB VAL A 24 9.303 3.418 -7.200 1.00 1.54 H new ATOM 0 HG11 VAL A 24 7.271 3.632 -8.658 1.00 2.13 H new ATOM 0 HG12 VAL A 24 7.027 2.445 -7.354 1.00 2.13 H new ATOM 0 HG13 VAL A 24 6.311 4.069 -7.224 1.00 2.13 H new ATOM 0 HG21 VAL A 24 8.814 5.529 -8.373 1.00 1.92 H new ATOM 0 HG22 VAL A 24 7.917 6.104 -6.947 1.00 1.92 H new ATOM 0 HG23 VAL A 24 9.665 5.792 -6.832 1.00 1.92 H new ATOM 162 N GLY A 25 10.430 2.856 -4.636 1.00 1.05 N ATOM 163 CA GLY A 25 11.874 2.876 -4.382 1.00 0.97 C ATOM 164 C GLY A 25 12.663 3.420 -5.582 1.00 1.02 C ATOM 165 O GLY A 25 12.173 3.483 -6.706 1.00 1.37 O ATOM 0 H GLY A 25 10.053 1.921 -4.789 1.00 1.05 H new ATOM 0 HA2 GLY A 25 12.079 3.490 -3.505 1.00 0.97 H new ATOM 0 HA3 GLY A 25 12.215 1.867 -4.151 1.00 0.97 H new ATOM 169 N LEU A 26 13.888 3.870 -5.314 1.00 1.04 N ATOM 170 CA LEU A 26 14.810 4.486 -6.264 1.00 1.25 C ATOM 171 C LEU A 26 16.098 3.661 -6.347 1.00 1.09 C ATOM 172 O LEU A 26 16.582 3.278 -5.286 1.00 1.24 O ATOM 173 CB LEU A 26 15.156 5.893 -5.747 1.00 1.65 C ATOM 174 CG LEU A 26 14.148 6.975 -6.169 1.00 2.10 C ATOM 175 CD1 LEU A 26 12.734 6.794 -5.592 1.00 2.80 C ATOM 176 CD2 LEU A 26 14.701 8.355 -5.781 1.00 2.77 C ATOM 0 H LEU A 26 14.285 3.811 -4.376 1.00 1.04 H new ATOM 0 HA LEU A 26 14.350 4.535 -7.251 1.00 1.25 H new ATOM 0 HB2 LEU A 26 15.212 5.866 -4.659 1.00 1.65 H new ATOM 0 HB3 LEU A 26 16.146 6.170 -6.110 1.00 1.65 H new ATOM 0 HG LEU A 26 14.033 6.883 -7.249 1.00 2.10 H new ATOM 0 HD11 LEU A 26 12.092 7.602 -5.942 1.00 2.80 H new ATOM 0 HD12 LEU A 26 12.326 5.838 -5.921 1.00 2.80 H new ATOM 0 HD13 LEU A 26 12.780 6.814 -4.503 1.00 2.80 H new ATOM 0 HD21 LEU A 26 13.992 9.128 -6.077 1.00 2.77 H new ATOM 0 HD22 LEU A 26 14.853 8.396 -4.702 1.00 2.77 H new ATOM 0 HD23 LEU A 26 15.652 8.522 -6.288 1.00 2.77 H new ATOM 188 N PRO A 27 16.667 3.405 -7.538 1.00 1.35 N ATOM 189 CA PRO A 27 17.995 2.821 -7.667 1.00 1.56 C ATOM 190 C PRO A 27 19.060 3.871 -7.334 1.00 2.07 C ATOM 191 O PRO A 27 18.725 4.987 -6.925 1.00 2.49 O ATOM 192 CB PRO A 27 18.052 2.367 -9.131 1.00 2.11 C ATOM 193 CG PRO A 27 17.277 3.469 -9.846 1.00 2.36 C ATOM 194 CD PRO A 27 16.160 3.788 -8.852 1.00 1.87 C ATOM 0 HA PRO A 27 18.184 1.991 -6.986 1.00 1.56 H new ATOM 0 HB2 PRO A 27 19.077 2.291 -9.493 1.00 2.11 H new ATOM 0 HB3 PRO A 27 17.591 1.389 -9.271 1.00 2.11 H new ATOM 0 HG2 PRO A 27 17.902 4.339 -10.047 1.00 2.36 H new ATOM 0 HG3 PRO A 27 16.883 3.131 -10.804 1.00 2.36 H new ATOM 0 HD2 PRO A 27 15.906 4.848 -8.878 1.00 1.87 H new ATOM 0 HD3 PRO A 27 15.252 3.236 -9.096 1.00 1.87 H new ATOM 202 N GLY A 28 20.331 3.527 -7.568 1.00 2.36 N ATOM 203 CA GLY A 28 21.340 4.550 -7.896 1.00 3.24 C ATOM 204 C GLY A 28 20.994 5.354 -9.154 1.00 4.08 C ATOM 205 O GLY A 28 20.796 4.718 -10.214 1.00 4.47 O ATOM 206 OXT GLY A 28 20.944 6.597 -9.044 1.00 4.58 O ATOM 0 H GLY A 28 20.684 2.571 -7.539 1.00 2.36 H new ATOM 0 HA2 GLY A 28 21.444 5.233 -7.053 1.00 3.24 H new ATOM 0 HA3 GLY A 28 22.307 4.067 -8.036 1.00 3.24 H new ATOM 211 N PRO B 12 -21.680 -3.277 8.714 1.00 2.59 N ATOM 212 CA PRO B 12 -21.038 -2.945 7.410 1.00 1.85 C ATOM 213 C PRO B 12 -19.815 -3.844 7.206 1.00 1.29 C ATOM 214 O PRO B 12 -19.610 -4.742 8.021 1.00 1.30 O ATOM 215 CB PRO B 12 -20.672 -1.445 7.457 1.00 1.77 C ATOM 216 CG PRO B 12 -20.645 -1.121 8.952 1.00 1.93 C ATOM 217 CD PRO B 12 -21.779 -2.004 9.459 1.00 2.44 C ATOM 0 HA PRO B 12 -21.701 -3.122 6.563 1.00 1.85 H new ATOM 0 HB2 PRO B 12 -19.706 -1.254 6.989 1.00 1.77 H new ATOM 0 HB3 PRO B 12 -21.407 -0.837 6.929 1.00 1.77 H new ATOM 0 HG2 PRO B 12 -19.689 -1.372 9.412 1.00 1.93 H new ATOM 0 HG3 PRO B 12 -20.825 -0.064 9.149 1.00 1.93 H new ATOM 0 HD2 PRO B 12 -21.689 -2.174 10.532 1.00 2.44 H new ATOM 0 HD3 PRO B 12 -22.746 -1.530 9.291 1.00 2.44 H new ATOM 225 N GLY B 13 -19.004 -3.599 6.173 1.00 1.11 N ATOM 226 CA GLY B 13 -17.651 -4.154 6.120 1.00 0.91 C ATOM 227 C GLY B 13 -16.755 -3.551 7.219 1.00 1.03 C ATOM 228 O GLY B 13 -16.942 -2.381 7.566 1.00 1.35 O ATOM 0 H GLY B 13 -19.259 -3.025 5.369 1.00 1.11 H new ATOM 0 HA2 GLY B 13 -17.695 -5.237 6.237 1.00 0.91 H new ATOM 0 HA3 GLY B 13 -17.213 -3.957 5.142 1.00 0.91 H new ATOM 232 N PRO B 14 -15.794 -4.316 7.763 1.00 1.07 N ATOM 233 CA PRO B 14 -14.680 -3.795 8.550 1.00 1.27 C ATOM 234 C PRO B 14 -13.614 -3.182 7.626 1.00 1.19 C ATOM 235 O PRO B 14 -13.736 -3.247 6.409 1.00 2.28 O ATOM 236 CB PRO B 14 -14.143 -5.017 9.305 1.00 1.63 C ATOM 237 CG PRO B 14 -14.351 -6.134 8.286 1.00 1.58 C ATOM 238 CD PRO B 14 -15.693 -5.761 7.652 1.00 1.28 C ATOM 0 HA PRO B 14 -14.976 -2.998 9.233 1.00 1.27 H new ATOM 0 HB2 PRO B 14 -13.093 -4.901 9.575 1.00 1.63 H new ATOM 0 HB3 PRO B 14 -14.692 -5.200 10.229 1.00 1.63 H new ATOM 0 HG2 PRO B 14 -13.549 -6.165 7.549 1.00 1.58 H new ATOM 0 HG3 PRO B 14 -14.385 -7.115 8.761 1.00 1.58 H new ATOM 0 HD2 PRO B 14 -15.735 -6.077 6.610 1.00 1.28 H new ATOM 0 HD3 PRO B 14 -16.519 -6.252 8.167 1.00 1.28 H new ATOM 246 N GLN B 15 -12.564 -2.609 8.222 1.00 1.04 N ATOM 247 CA GLN B 15 -11.382 -2.014 7.584 1.00 0.98 C ATOM 248 C GLN B 15 -10.842 -2.765 6.350 1.00 0.97 C ATOM 249 O GLN B 15 -10.820 -3.995 6.299 1.00 1.38 O ATOM 250 CB GLN B 15 -10.305 -1.898 8.685 1.00 1.34 C ATOM 251 CG GLN B 15 -9.035 -1.126 8.294 1.00 1.57 C ATOM 252 CD GLN B 15 -9.351 0.279 7.802 1.00 2.49 C ATOM 253 OE1 GLN B 15 -9.619 0.509 6.641 1.00 3.49 O ATOM 254 NE2 GLN B 15 -9.431 1.253 8.675 1.00 3.74 N ATOM 0 H GLN B 15 -12.513 -2.543 9.239 1.00 1.04 H new ATOM 0 HA GLN B 15 -11.670 -1.046 7.173 1.00 0.98 H new ATOM 0 HB2 GLN B 15 -10.750 -1.413 9.554 1.00 1.34 H new ATOM 0 HB3 GLN B 15 -10.017 -2.903 8.994 1.00 1.34 H new ATOM 0 HG2 GLN B 15 -8.367 -1.068 9.153 1.00 1.57 H new ATOM 0 HG3 GLN B 15 -8.504 -1.672 7.514 1.00 1.57 H new ATOM 0 HE21 GLN B 15 -9.210 1.079 9.655 1.00 3.74 H new ATOM 0 HE22 GLN B 15 -9.715 2.185 8.374 1.00 3.74 H new ATOM 263 N GLY B 16 -10.358 -2.006 5.361 1.00 0.79 N ATOM 264 CA GLY B 16 -9.715 -2.539 4.159 1.00 0.81 C ATOM 265 C GLY B 16 -8.287 -3.025 4.410 1.00 0.92 C ATOM 266 O GLY B 16 -7.651 -2.690 5.409 1.00 1.02 O ATOM 0 H GLY B 16 -10.404 -0.987 5.375 1.00 0.79 H new ATOM 0 HA2 GLY B 16 -10.311 -3.365 3.771 1.00 0.81 H new ATOM 0 HA3 GLY B 16 -9.700 -1.767 3.389 1.00 0.81 H new ATOM 270 N ILE B 17 -7.762 -3.824 3.479 1.00 1.03 N ATOM 271 CA ILE B 17 -6.365 -4.291 3.521 1.00 1.19 C ATOM 272 C ILE B 17 -5.424 -3.092 3.356 1.00 1.20 C ATOM 273 O ILE B 17 -5.644 -2.274 2.469 1.00 1.17 O ATOM 274 CB ILE B 17 -6.068 -5.351 2.429 1.00 1.40 C ATOM 275 CG1 ILE B 17 -7.158 -6.440 2.281 1.00 1.81 C ATOM 276 CG2 ILE B 17 -4.725 -6.037 2.745 1.00 2.09 C ATOM 277 CD1 ILE B 17 -8.182 -6.112 1.185 1.00 2.75 C ATOM 0 H ILE B 17 -8.287 -4.168 2.675 1.00 1.03 H new ATOM 0 HA ILE B 17 -6.201 -4.768 4.487 1.00 1.19 H new ATOM 0 HB ILE B 17 -6.040 -4.810 1.483 1.00 1.40 H new ATOM 0 HG12 ILE B 17 -6.683 -7.394 2.054 1.00 1.81 H new ATOM 0 HG13 ILE B 17 -7.677 -6.560 3.232 1.00 1.81 H new ATOM 0 HG21 ILE B 17 -4.509 -6.784 1.981 1.00 2.09 H new ATOM 0 HG22 ILE B 17 -3.930 -5.292 2.758 1.00 2.09 H new ATOM 0 HG23 ILE B 17 -4.784 -6.521 3.720 1.00 2.09 H new ATOM 0 HD11 ILE B 17 -8.921 -6.911 1.127 1.00 2.75 H new ATOM 0 HD12 ILE B 17 -8.681 -5.172 1.422 1.00 2.75 H new ATOM 0 HD13 ILE B 17 -7.672 -6.020 0.226 1.00 2.75 H new ATOM 289 N ALA B 18 -4.368 -2.980 4.164 1.00 1.31 N ATOM 290 CA ALA B 18 -3.388 -1.904 4.012 1.00 1.32 C ATOM 291 C ALA B 18 -2.588 -2.026 2.700 1.00 1.33 C ATOM 292 O ALA B 18 -2.304 -3.126 2.215 1.00 1.45 O ATOM 293 CB ALA B 18 -2.475 -1.886 5.245 1.00 1.46 C ATOM 0 H ALA B 18 -4.170 -3.622 4.931 1.00 1.31 H new ATOM 0 HA ALA B 18 -3.915 -0.952 3.945 1.00 1.32 H new ATOM 0 HB1 ALA B 18 -1.740 -1.087 5.142 1.00 1.46 H new ATOM 0 HB2 ALA B 18 -3.074 -1.715 6.139 1.00 1.46 H new ATOM 0 HB3 ALA B 18 -1.961 -2.843 5.331 1.00 1.46 H new ATOM 299 N GLY B 19 -2.184 -0.882 2.148 1.00 1.26 N ATOM 300 CA GLY B 19 -1.329 -0.788 0.969 1.00 1.33 C ATOM 301 C GLY B 19 0.089 -1.276 1.258 1.00 1.45 C ATOM 302 O GLY B 19 0.579 -1.228 2.386 1.00 1.75 O ATOM 0 H GLY B 19 -2.451 0.029 2.520 1.00 1.26 H new ATOM 0 HA2 GLY B 19 -1.759 -1.378 0.160 1.00 1.33 H new ATOM 0 HA3 GLY B 19 -1.295 0.246 0.626 1.00 1.33 H new ATOM 306 N GLN B 20 0.772 -1.754 0.219 1.00 1.41 N ATOM 307 CA GLN B 20 2.117 -2.331 0.317 1.00 1.56 C ATOM 308 C GLN B 20 3.153 -1.461 -0.412 1.00 1.24 C ATOM 309 O GLN B 20 2.790 -0.690 -1.302 1.00 1.15 O ATOM 310 CB GLN B 20 2.108 -3.808 -0.127 1.00 2.13 C ATOM 311 CG GLN B 20 1.633 -4.122 -1.561 1.00 2.03 C ATOM 312 CD GLN B 20 0.132 -3.939 -1.831 1.00 2.35 C ATOM 313 OE1 GLN B 20 -0.259 -3.398 -2.857 1.00 2.80 O ATOM 314 NE2 GLN B 20 -0.767 -4.346 -0.960 1.00 2.87 N ATOM 0 H GLN B 20 0.402 -1.752 -0.732 1.00 1.41 H new ATOM 0 HA GLN B 20 2.430 -2.333 1.361 1.00 1.56 H new ATOM 0 HB2 GLN B 20 3.120 -4.198 -0.016 1.00 2.13 H new ATOM 0 HB3 GLN B 20 1.475 -4.363 0.565 1.00 2.13 H new ATOM 0 HG2 GLN B 20 2.186 -3.486 -2.252 1.00 2.03 H new ATOM 0 HG3 GLN B 20 1.900 -5.153 -1.793 1.00 2.03 H new ATOM 0 HE21 GLN B 20 -0.471 -4.800 -0.096 1.00 2.87 H new ATOM 0 HE22 GLN B 20 -1.760 -4.207 -1.149 1.00 2.87 H new ATOM 323 N ARG B 21 4.428 -1.559 0.002 1.00 1.27 N ATOM 324 CA ARG B 21 5.524 -0.658 -0.400 1.00 1.20 C ATOM 325 C ARG B 21 5.688 -0.517 -1.922 1.00 1.16 C ATOM 326 O ARG B 21 5.464 -1.466 -2.676 1.00 1.22 O ATOM 327 CB ARG B 21 6.858 -1.101 0.244 1.00 1.32 C ATOM 328 CG ARG B 21 7.079 -0.493 1.642 1.00 2.10 C ATOM 329 CD ARG B 21 8.266 -1.125 2.390 1.00 2.04 C ATOM 330 NE ARG B 21 8.256 -0.846 3.846 1.00 3.38 N ATOM 331 CZ ARG B 21 9.023 0.023 4.501 1.00 4.59 C ATOM 332 NH1 ARG B 21 9.690 0.984 3.897 1.00 5.31 N ATOM 333 NH2 ARG B 21 9.145 -0.069 5.809 1.00 5.84 N ATOM 0 H ARG B 21 4.734 -2.289 0.645 1.00 1.27 H new ATOM 0 HA ARG B 21 5.247 0.330 -0.031 1.00 1.20 H new ATOM 0 HB2 ARG B 21 6.876 -2.188 0.319 1.00 1.32 H new ATOM 0 HB3 ARG B 21 7.683 -0.813 -0.407 1.00 1.32 H new ATOM 0 HG2 ARG B 21 7.248 0.579 1.544 1.00 2.10 H new ATOM 0 HG3 ARG B 21 6.173 -0.620 2.235 1.00 2.10 H new ATOM 0 HD2 ARG B 21 8.253 -2.204 2.234 1.00 2.04 H new ATOM 0 HD3 ARG B 21 9.197 -0.752 1.962 1.00 2.04 H new ATOM 0 HE ARG B 21 7.590 -1.377 4.406 1.00 3.38 H new ATOM 0 HH11 ARG B 21 9.632 1.086 2.884 1.00 5.31 H new ATOM 0 HH12 ARG B 21 10.265 1.626 4.442 1.00 5.31 H new ATOM 0 HH21 ARG B 21 8.653 -0.804 6.317 1.00 5.84 H new ATOM 0 HH22 ARG B 21 9.732 0.595 6.314 1.00 5.84 H new ATOM 347 N GLY B 22 6.129 0.668 -2.360 1.00 1.33 N ATOM 348 CA GLY B 22 6.431 0.932 -3.773 1.00 1.61 C ATOM 349 C GLY B 22 7.716 0.255 -4.269 1.00 1.51 C ATOM 350 O GLY B 22 8.517 -0.245 -3.478 1.00 1.92 O ATOM 0 H GLY B 22 6.286 1.469 -1.748 1.00 1.33 H new ATOM 0 HA2 GLY B 22 5.594 0.593 -4.383 1.00 1.61 H new ATOM 0 HA3 GLY B 22 6.518 2.008 -3.921 1.00 1.61 H new ATOM 354 N VAL B 23 7.890 0.225 -5.593 1.00 1.52 N ATOM 355 CA VAL B 23 8.814 -0.699 -6.271 1.00 1.67 C ATOM 356 C VAL B 23 10.283 -0.345 -6.074 1.00 1.35 C ATOM 357 O VAL B 23 10.700 0.755 -6.402 1.00 1.59 O ATOM 358 CB VAL B 23 8.484 -0.860 -7.774 1.00 2.41 C ATOM 359 CG1 VAL B 23 9.353 -1.944 -8.436 1.00 2.93 C ATOM 360 CG2 VAL B 23 7.001 -1.236 -7.965 1.00 2.93 C ATOM 0 H VAL B 23 7.392 0.844 -6.232 1.00 1.52 H new ATOM 0 HA VAL B 23 8.657 -1.662 -5.785 1.00 1.67 H new ATOM 0 HB VAL B 23 8.693 0.099 -8.248 1.00 2.41 H new ATOM 0 HG11 VAL B 23 9.091 -2.027 -9.491 1.00 2.93 H new ATOM 0 HG12 VAL B 23 10.405 -1.674 -8.344 1.00 2.93 H new ATOM 0 HG13 VAL B 23 9.180 -2.901 -7.943 1.00 2.93 H new ATOM 0 HG21 VAL B 23 6.787 -1.345 -9.028 1.00 2.93 H new ATOM 0 HG22 VAL B 23 6.796 -2.177 -7.455 1.00 2.93 H new ATOM 0 HG23 VAL B 23 6.370 -0.452 -7.547 1.00 2.93 H new ATOM 370 N VAL B 24 11.031 -1.296 -5.516 1.00 1.31 N ATOM 371 CA VAL B 24 12.376 -1.104 -4.954 1.00 1.22 C ATOM 372 C VAL B 24 13.457 -0.732 -5.983 1.00 1.14 C ATOM 373 O VAL B 24 13.289 -0.946 -7.181 1.00 1.28 O ATOM 374 CB VAL B 24 12.830 -2.322 -4.111 1.00 1.54 C ATOM 375 CG1 VAL B 24 11.859 -2.543 -2.935 1.00 2.51 C ATOM 376 CG2 VAL B 24 12.939 -3.616 -4.934 1.00 2.32 C ATOM 0 H VAL B 24 10.708 -2.260 -5.438 1.00 1.31 H new ATOM 0 HA VAL B 24 12.272 -0.237 -4.302 1.00 1.22 H new ATOM 0 HB VAL B 24 13.828 -2.089 -3.741 1.00 1.54 H new ATOM 0 HG11 VAL B 24 12.187 -3.401 -2.349 1.00 2.51 H new ATOM 0 HG12 VAL B 24 11.846 -1.655 -2.303 1.00 2.51 H new ATOM 0 HG13 VAL B 24 10.857 -2.729 -3.321 1.00 2.51 H new ATOM 0 HG21 VAL B 24 13.261 -4.432 -4.287 1.00 2.32 H new ATOM 0 HG22 VAL B 24 11.967 -3.856 -5.365 1.00 2.32 H new ATOM 0 HG23 VAL B 24 13.666 -3.478 -5.734 1.00 2.32 H new ATOM 386 N GLY B 25 14.568 -0.181 -5.476 1.00 1.18 N ATOM 387 CA GLY B 25 15.775 0.169 -6.234 1.00 1.32 C ATOM 388 C GLY B 25 16.744 -1.000 -6.409 1.00 1.39 C ATOM 389 O GLY B 25 16.343 -2.160 -6.350 1.00 1.70 O ATOM 0 H GLY B 25 14.653 0.042 -4.484 1.00 1.18 H new ATOM 0 HA2 GLY B 25 15.483 0.539 -7.217 1.00 1.32 H new ATOM 0 HA3 GLY B 25 16.290 0.985 -5.726 1.00 1.32 H new ATOM 393 N LEU B 26 18.028 -0.690 -6.623 1.00 1.33 N ATOM 394 CA LEU B 26 19.088 -1.666 -6.873 1.00 1.67 C ATOM 395 C LEU B 26 20.484 -1.057 -6.636 1.00 1.67 C ATOM 396 O LEU B 26 20.663 0.141 -6.903 1.00 1.58 O ATOM 397 CB LEU B 26 18.960 -2.277 -8.289 1.00 2.09 C ATOM 398 CG LEU B 26 19.182 -1.284 -9.455 1.00 2.16 C ATOM 399 CD1 LEU B 26 20.610 -1.335 -10.016 1.00 2.99 C ATOM 400 CD2 LEU B 26 18.195 -1.572 -10.596 1.00 2.49 C ATOM 0 H LEU B 26 18.364 0.273 -6.627 1.00 1.33 H new ATOM 0 HA LEU B 26 18.969 -2.478 -6.155 1.00 1.67 H new ATOM 0 HB2 LEU B 26 19.679 -3.090 -8.383 1.00 2.09 H new ATOM 0 HB3 LEU B 26 17.967 -2.716 -8.390 1.00 2.09 H new ATOM 0 HG LEU B 26 19.015 -0.288 -9.045 1.00 2.16 H new ATOM 0 HD11 LEU B 26 20.707 -0.618 -10.831 1.00 2.99 H new ATOM 0 HD12 LEU B 26 21.320 -1.086 -9.227 1.00 2.99 H new ATOM 0 HD13 LEU B 26 20.819 -2.338 -10.389 1.00 2.99 H new ATOM 0 HD21 LEU B 26 18.363 -0.866 -11.409 1.00 2.49 H new ATOM 0 HD22 LEU B 26 18.347 -2.588 -10.961 1.00 2.49 H new ATOM 0 HD23 LEU B 26 17.174 -1.467 -10.229 1.00 2.49 H new ATOM 412 N PRO B 27 21.434 -1.876 -6.139 1.00 2.03 N ATOM 413 CA PRO B 27 22.882 -1.685 -6.250 1.00 2.34 C ATOM 414 C PRO B 27 23.474 -2.325 -7.528 1.00 2.96 C ATOM 415 O PRO B 27 22.753 -3.111 -8.190 1.00 3.14 O ATOM 416 CB PRO B 27 23.424 -2.393 -5.008 1.00 2.58 C ATOM 417 CG PRO B 27 22.542 -3.636 -4.931 1.00 2.87 C ATOM 418 CD PRO B 27 21.188 -3.131 -5.434 1.00 2.43 C ATOM 0 HA PRO B 27 23.146 -0.629 -6.315 1.00 2.34 H new ATOM 0 HB2 PRO B 27 24.478 -2.648 -5.113 1.00 2.58 H new ATOM 0 HB3 PRO B 27 23.334 -1.774 -4.115 1.00 2.58 H new ATOM 0 HG2 PRO B 27 22.928 -4.443 -5.553 1.00 2.87 H new ATOM 0 HG3 PRO B 27 22.476 -4.021 -3.914 1.00 2.87 H new ATOM 0 HD2 PRO B 27 20.727 -3.862 -6.098 1.00 2.43 H new ATOM 0 HD3 PRO B 27 20.501 -2.977 -4.602 1.00 2.43 H new ATOM 427 N PRO C 11 -23.069 0.038 3.568 1.00 1.85 N ATOM 428 CA PRO C 11 -21.718 0.213 2.980 1.00 1.64 C ATOM 429 C PRO C 11 -20.825 -1.024 3.208 1.00 1.43 C ATOM 430 O PRO C 11 -21.087 -1.779 4.157 1.00 1.44 O ATOM 431 CB PRO C 11 -21.104 1.490 3.589 1.00 1.68 C ATOM 432 CG PRO C 11 -22.116 1.966 4.638 1.00 1.94 C ATOM 433 CD PRO C 11 -23.418 1.359 4.128 1.00 2.14 C ATOM 0 HA PRO C 11 -21.795 0.319 1.898 1.00 1.64 H new ATOM 0 HB2 PRO C 11 -20.135 1.282 4.043 1.00 1.68 H new ATOM 0 HB3 PRO C 11 -20.942 2.251 2.826 1.00 1.68 H new ATOM 0 HG2 PRO C 11 -21.865 1.610 5.637 1.00 1.94 H new ATOM 0 HG3 PRO C 11 -22.167 3.054 4.691 1.00 1.94 H new ATOM 0 HD2 PRO C 11 -24.143 1.259 4.936 1.00 2.14 H new ATOM 0 HD3 PRO C 11 -23.872 1.995 3.369 1.00 2.14 H new ATOM 443 N PRO C 12 -19.781 -1.204 2.375 1.00 1.35 N ATOM 444 CA PRO C 12 -18.674 -2.114 2.642 1.00 1.23 C ATOM 445 C PRO C 12 -17.820 -1.525 3.782 1.00 1.07 C ATOM 446 O PRO C 12 -18.352 -0.827 4.649 1.00 1.17 O ATOM 447 CB PRO C 12 -17.959 -2.223 1.288 1.00 1.38 C ATOM 448 CG PRO C 12 -18.103 -0.822 0.709 1.00 1.52 C ATOM 449 CD PRO C 12 -19.500 -0.416 1.175 1.00 1.51 C ATOM 0 HA PRO C 12 -18.951 -3.110 2.989 1.00 1.23 H new ATOM 0 HB2 PRO C 12 -16.913 -2.505 1.406 1.00 1.38 H new ATOM 0 HB3 PRO C 12 -18.421 -2.974 0.647 1.00 1.38 H new ATOM 0 HG2 PRO C 12 -17.336 -0.146 1.087 1.00 1.52 H new ATOM 0 HG3 PRO C 12 -18.021 -0.821 -0.378 1.00 1.52 H new ATOM 0 HD2 PRO C 12 -19.542 0.651 1.393 1.00 1.51 H new ATOM 0 HD3 PRO C 12 -20.240 -0.612 0.399 1.00 1.51 H new ATOM 457 N GLY C 13 -16.515 -1.798 3.809 1.00 0.93 N ATOM 458 CA GLY C 13 -15.592 -1.171 4.753 1.00 0.91 C ATOM 459 C GLY C 13 -15.036 0.167 4.258 1.00 0.83 C ATOM 460 O GLY C 13 -15.206 0.514 3.085 1.00 0.91 O ATOM 0 H GLY C 13 -16.069 -2.461 3.176 1.00 0.93 H new ATOM 0 HA2 GLY C 13 -16.105 -1.015 5.702 1.00 0.91 H new ATOM 0 HA3 GLY C 13 -14.763 -1.852 4.947 1.00 0.91 H new ATOM 464 N PRO C 14 -14.354 0.919 5.141 1.00 0.95 N ATOM 465 CA PRO C 14 -13.616 2.114 4.763 1.00 1.17 C ATOM 466 C PRO C 14 -12.342 1.743 3.994 1.00 1.31 C ATOM 467 O PRO C 14 -11.856 0.618 4.060 1.00 2.46 O ATOM 468 CB PRO C 14 -13.298 2.818 6.086 1.00 1.49 C ATOM 469 CG PRO C 14 -13.159 1.655 7.067 1.00 1.47 C ATOM 470 CD PRO C 14 -14.184 0.642 6.561 1.00 1.17 C ATOM 0 HA PRO C 14 -14.185 2.762 4.096 1.00 1.17 H new ATOM 0 HB2 PRO C 14 -12.381 3.404 6.022 1.00 1.49 H new ATOM 0 HB3 PRO C 14 -14.094 3.502 6.381 1.00 1.49 H new ATOM 0 HG2 PRO C 14 -12.150 1.243 7.061 1.00 1.47 H new ATOM 0 HG3 PRO C 14 -13.371 1.965 8.090 1.00 1.47 H new ATOM 0 HD2 PRO C 14 -13.836 -0.378 6.721 1.00 1.17 H new ATOM 0 HD3 PRO C 14 -15.129 0.743 7.094 1.00 1.17 H new ATOM 478 N GLN C 15 -11.799 2.714 3.265 1.00 0.87 N ATOM 479 CA GLN C 15 -10.510 2.673 2.610 1.00 0.77 C ATOM 480 C GLN C 15 -9.372 2.288 3.562 1.00 0.84 C ATOM 481 O GLN C 15 -9.052 3.032 4.489 1.00 1.54 O ATOM 482 CB GLN C 15 -10.283 4.071 1.999 1.00 0.96 C ATOM 483 CG GLN C 15 -8.986 4.202 1.198 1.00 1.00 C ATOM 484 CD GLN C 15 -8.941 3.188 0.073 1.00 1.14 C ATOM 485 OE1 GLN C 15 -9.491 3.364 -0.996 1.00 1.75 O ATOM 486 NE2 GLN C 15 -8.348 2.047 0.307 1.00 1.09 N ATOM 0 H GLN C 15 -12.281 3.599 3.111 1.00 0.87 H new ATOM 0 HA GLN C 15 -10.508 1.899 1.842 1.00 0.77 H new ATOM 0 HB2 GLN C 15 -11.124 4.312 1.349 1.00 0.96 H new ATOM 0 HB3 GLN C 15 -10.278 4.809 2.801 1.00 0.96 H new ATOM 0 HG2 GLN C 15 -8.907 5.209 0.789 1.00 1.00 H new ATOM 0 HG3 GLN C 15 -8.130 4.058 1.858 1.00 1.00 H new ATOM 0 HE21 GLN C 15 -7.883 1.888 1.201 1.00 1.09 H new ATOM 0 HE22 GLN C 15 -8.350 1.316 -0.404 1.00 1.09 H new ATOM 495 N GLY C 16 -8.695 1.181 3.236 1.00 0.69 N ATOM 496 CA GLY C 16 -7.439 0.779 3.866 1.00 0.73 C ATOM 497 C GLY C 16 -6.348 1.835 3.674 1.00 0.81 C ATOM 498 O GLY C 16 -6.327 2.567 2.682 1.00 0.89 O ATOM 0 H GLY C 16 -9.012 0.532 2.516 1.00 0.69 H new ATOM 0 HA2 GLY C 16 -7.602 0.613 4.931 1.00 0.73 H new ATOM 0 HA3 GLY C 16 -7.107 -0.169 3.443 1.00 0.73 H new ATOM 502 N ILE C 17 -5.429 1.916 4.635 1.00 1.07 N ATOM 503 CA ILE C 17 -4.349 2.922 4.674 1.00 1.25 C ATOM 504 C ILE C 17 -3.352 2.693 3.526 1.00 0.97 C ATOM 505 O ILE C 17 -3.105 1.550 3.149 1.00 0.91 O ATOM 506 CB ILE C 17 -3.661 2.915 6.065 1.00 1.69 C ATOM 507 CG1 ILE C 17 -4.694 3.206 7.184 1.00 2.11 C ATOM 508 CG2 ILE C 17 -2.504 3.935 6.126 1.00 1.88 C ATOM 509 CD1 ILE C 17 -4.147 3.073 8.610 1.00 2.70 C ATOM 0 H ILE C 17 -5.407 1.275 5.428 1.00 1.07 H new ATOM 0 HA ILE C 17 -4.777 3.914 4.527 1.00 1.25 H new ATOM 0 HB ILE C 17 -3.242 1.921 6.222 1.00 1.69 H new ATOM 0 HG12 ILE C 17 -5.080 4.217 7.050 1.00 2.11 H new ATOM 0 HG13 ILE C 17 -5.537 2.525 7.068 1.00 2.11 H new ATOM 0 HG21 ILE C 17 -2.044 3.905 7.114 1.00 1.88 H new ATOM 0 HG22 ILE C 17 -1.759 3.686 5.371 1.00 1.88 H new ATOM 0 HG23 ILE C 17 -2.891 4.936 5.937 1.00 1.88 H new ATOM 0 HD11 ILE C 17 -4.939 3.295 9.326 1.00 2.70 H new ATOM 0 HD12 ILE C 17 -3.789 2.056 8.769 1.00 2.70 H new ATOM 0 HD13 ILE C 17 -3.324 3.774 8.751 1.00 2.70 H new ATOM 521 N ALA C 18 -2.780 3.767 2.973 1.00 0.99 N ATOM 522 CA ALA C 18 -1.784 3.727 1.899 1.00 0.88 C ATOM 523 C ALA C 18 -0.458 3.027 2.270 1.00 0.82 C ATOM 524 O ALA C 18 -0.030 3.008 3.426 1.00 0.92 O ATOM 525 CB ALA C 18 -1.516 5.165 1.436 1.00 1.12 C ATOM 0 H ALA C 18 -3.004 4.717 3.270 1.00 0.99 H new ATOM 0 HA ALA C 18 -2.205 3.118 1.099 1.00 0.88 H new ATOM 0 HB1 ALA C 18 -0.776 5.158 0.636 1.00 1.12 H new ATOM 0 HB2 ALA C 18 -2.442 5.608 1.070 1.00 1.12 H new ATOM 0 HB3 ALA C 18 -1.139 5.752 2.273 1.00 1.12 H new ATOM 531 N GLY C 19 0.230 2.515 1.245 1.00 0.82 N ATOM 532 CA GLY C 19 1.542 1.884 1.356 1.00 0.91 C ATOM 533 C GLY C 19 2.672 2.902 1.516 1.00 0.85 C ATOM 534 O GLY C 19 2.655 4.000 0.967 1.00 0.94 O ATOM 0 H GLY C 19 -0.124 2.530 0.288 1.00 0.82 H new ATOM 0 HA2 GLY C 19 1.544 1.207 2.210 1.00 0.91 H new ATOM 0 HA3 GLY C 19 1.726 1.279 0.469 1.00 0.91 H new ATOM 538 N GLN C 20 3.706 2.494 2.243 1.00 1.00 N ATOM 539 CA GLN C 20 4.866 3.324 2.573 1.00 1.06 C ATOM 540 C GLN C 20 5.917 3.338 1.442 1.00 1.02 C ATOM 541 O GLN C 20 5.837 2.568 0.481 1.00 1.01 O ATOM 542 CB GLN C 20 5.441 2.824 3.925 1.00 1.33 C ATOM 543 CG GLN C 20 5.649 3.930 4.974 1.00 2.31 C ATOM 544 CD GLN C 20 4.402 4.792 5.172 1.00 3.67 C ATOM 545 OE1 GLN C 20 4.332 5.887 4.652 1.00 5.28 O ATOM 546 NE2 GLN C 20 3.363 4.323 5.829 1.00 3.62 N ATOM 0 H GLN C 20 3.765 1.552 2.631 1.00 1.00 H new ATOM 0 HA GLN C 20 4.560 4.365 2.676 1.00 1.06 H new ATOM 0 HB2 GLN C 20 4.768 2.072 4.336 1.00 1.33 H new ATOM 0 HB3 GLN C 20 6.395 2.331 3.740 1.00 1.33 H new ATOM 0 HG2 GLN C 20 5.928 3.476 5.925 1.00 2.31 H new ATOM 0 HG3 GLN C 20 6.481 4.565 4.668 1.00 2.31 H new ATOM 0 HE21 GLN C 20 3.411 3.404 6.270 1.00 3.62 H new ATOM 0 HE22 GLN C 20 2.510 4.878 5.898 1.00 3.62 H new ATOM 555 N ARG C 21 6.930 4.206 1.558 1.00 1.13 N ATOM 556 CA ARG C 21 8.018 4.310 0.572 1.00 1.11 C ATOM 557 C ARG C 21 8.813 2.999 0.452 1.00 0.99 C ATOM 558 O ARG C 21 9.145 2.348 1.450 1.00 1.08 O ATOM 559 CB ARG C 21 8.915 5.532 0.866 1.00 1.31 C ATOM 560 CG ARG C 21 9.628 6.189 -0.342 1.00 1.55 C ATOM 561 CD ARG C 21 10.836 5.454 -0.939 1.00 1.33 C ATOM 562 NE ARG C 21 11.668 6.335 -1.790 1.00 2.16 N ATOM 563 CZ ARG C 21 12.841 6.882 -1.467 1.00 2.53 C ATOM 564 NH1 ARG C 21 13.397 6.685 -0.288 1.00 2.82 N ATOM 565 NH2 ARG C 21 13.495 7.634 -2.331 1.00 3.52 N ATOM 0 H ARG C 21 7.020 4.857 2.338 1.00 1.13 H new ATOM 0 HA ARG C 21 7.569 4.475 -0.407 1.00 1.11 H new ATOM 0 HB2 ARG C 21 8.303 6.292 1.352 1.00 1.31 H new ATOM 0 HB3 ARG C 21 9.676 5.228 1.584 1.00 1.31 H new ATOM 0 HG2 ARG C 21 8.892 6.324 -1.134 1.00 1.55 H new ATOM 0 HG3 ARG C 21 9.956 7.183 -0.039 1.00 1.55 H new ATOM 0 HD2 ARG C 21 11.447 5.050 -0.132 1.00 1.33 H new ATOM 0 HD3 ARG C 21 10.487 4.607 -1.529 1.00 1.33 H new ATOM 0 HE ARG C 21 11.306 6.546 -2.720 1.00 2.16 H new ATOM 0 HH11 ARG C 21 12.929 6.101 0.405 1.00 2.82 H new ATOM 0 HH12 ARG C 21 14.295 7.116 -0.069 1.00 2.82 H new ATOM 0 HH21 ARG C 21 13.105 7.803 -3.258 1.00 3.52 H new ATOM 0 HH22 ARG C 21 14.391 8.047 -2.072 1.00 3.52 H new ATOM 579 N GLY C 22 9.148 2.633 -0.783 1.00 0.92 N ATOM 580 CA GLY C 22 9.951 1.460 -1.138 1.00 0.87 C ATOM 581 C GLY C 22 11.406 1.576 -0.687 1.00 0.88 C ATOM 582 O GLY C 22 11.914 2.671 -0.453 1.00 0.98 O ATOM 0 H GLY C 22 8.856 3.168 -1.601 1.00 0.92 H new ATOM 0 HA2 GLY C 22 9.506 0.572 -0.688 1.00 0.87 H new ATOM 0 HA3 GLY C 22 9.921 1.319 -2.218 1.00 0.87 H new ATOM 586 N VAL C 23 12.076 0.435 -0.573 1.00 0.97 N ATOM 587 CA VAL C 23 13.523 0.351 -0.323 1.00 1.06 C ATOM 588 C VAL C 23 14.278 0.850 -1.566 1.00 0.88 C ATOM 589 O VAL C 23 13.890 0.532 -2.684 1.00 0.93 O ATOM 590 CB VAL C 23 13.938 -1.095 0.038 1.00 1.35 C ATOM 591 CG1 VAL C 23 15.406 -1.152 0.469 1.00 1.68 C ATOM 592 CG2 VAL C 23 13.072 -1.654 1.185 1.00 1.74 C ATOM 0 H VAL C 23 11.627 -0.478 -0.652 1.00 0.97 H new ATOM 0 HA VAL C 23 13.779 0.982 0.528 1.00 1.06 H new ATOM 0 HB VAL C 23 13.792 -1.700 -0.857 1.00 1.35 H new ATOM 0 HG11 VAL C 23 15.673 -2.179 0.717 1.00 1.68 H new ATOM 0 HG12 VAL C 23 16.038 -0.800 -0.346 1.00 1.68 H new ATOM 0 HG13 VAL C 23 15.554 -0.517 1.343 1.00 1.68 H new ATOM 0 HG21 VAL C 23 13.387 -2.671 1.416 1.00 1.74 H new ATOM 0 HG22 VAL C 23 13.191 -1.028 2.069 1.00 1.74 H new ATOM 0 HG23 VAL C 23 12.025 -1.659 0.882 1.00 1.74 H new ATOM 602 N VAL C 24 15.319 1.659 -1.381 1.00 1.04 N ATOM 603 CA VAL C 24 16.143 2.236 -2.456 1.00 1.24 C ATOM 604 C VAL C 24 17.307 1.296 -2.849 1.00 1.14 C ATOM 605 O VAL C 24 17.296 0.126 -2.468 1.00 1.15 O ATOM 606 CB VAL C 24 16.641 3.651 -2.050 1.00 1.78 C ATOM 607 CG1 VAL C 24 15.439 4.598 -1.867 1.00 2.71 C ATOM 608 CG2 VAL C 24 17.463 3.654 -0.750 1.00 2.03 C ATOM 0 H VAL C 24 15.627 1.944 -0.451 1.00 1.04 H new ATOM 0 HA VAL C 24 15.523 2.344 -3.346 1.00 1.24 H new ATOM 0 HB VAL C 24 17.291 3.989 -2.857 1.00 1.78 H new ATOM 0 HG11 VAL C 24 15.796 5.588 -1.582 1.00 2.71 H new ATOM 0 HG12 VAL C 24 14.885 4.667 -2.803 1.00 2.71 H new ATOM 0 HG13 VAL C 24 14.785 4.210 -1.086 1.00 2.71 H new ATOM 0 HG21 VAL C 24 17.780 4.672 -0.523 1.00 2.03 H new ATOM 0 HG22 VAL C 24 16.851 3.273 0.068 1.00 2.03 H new ATOM 0 HG23 VAL C 24 18.341 3.019 -0.873 1.00 2.03 H new ATOM 618 N GLY C 25 18.299 1.804 -3.591 1.00 1.21 N ATOM 619 CA GLY C 25 19.616 1.180 -3.783 1.00 1.21 C ATOM 620 C GLY C 25 20.501 1.210 -2.523 1.00 1.31 C ATOM 621 O GLY C 25 20.022 0.921 -1.424 1.00 1.69 O ATOM 0 H GLY C 25 18.205 2.688 -4.090 1.00 1.21 H new ATOM 0 HA2 GLY C 25 19.477 0.145 -4.094 1.00 1.21 H new ATOM 0 HA3 GLY C 25 20.136 1.690 -4.594 1.00 1.21 H new ATOM 625 N LEU C 26 21.794 1.492 -2.710 1.00 1.55 N ATOM 626 CA LEU C 26 22.848 1.518 -1.669 1.00 2.25 C ATOM 627 C LEU C 26 23.334 2.935 -1.276 1.00 2.91 C ATOM 628 O LEU C 26 22.769 3.919 -1.803 1.00 3.60 O ATOM 629 CB LEU C 26 23.997 0.567 -2.098 1.00 2.71 C ATOM 630 CG LEU C 26 24.628 0.781 -3.489 1.00 4.43 C ATOM 631 CD1 LEU C 26 25.127 2.197 -3.754 1.00 6.50 C ATOM 632 CD2 LEU C 26 25.827 -0.160 -3.624 1.00 5.79 C ATOM 0 H LEU C 26 22.161 1.721 -3.634 1.00 1.55 H new ATOM 0 HA LEU C 26 22.409 1.154 -0.740 1.00 2.25 H new ATOM 0 HB2 LEU C 26 24.791 0.645 -1.355 1.00 2.71 H new ATOM 0 HB3 LEU C 26 23.619 -0.455 -2.055 1.00 2.71 H new ATOM 0 HG LEU C 26 23.836 0.583 -4.211 1.00 4.43 H new ATOM 0 HD11 LEU C 26 25.554 2.251 -4.756 1.00 6.50 H new ATOM 0 HD12 LEU C 26 24.295 2.897 -3.676 1.00 6.50 H new ATOM 0 HD13 LEU C 26 25.890 2.457 -3.020 1.00 6.50 H new ATOM 0 HD21 LEU C 26 26.288 -0.024 -4.602 1.00 5.79 H new ATOM 0 HD22 LEU C 26 26.556 0.065 -2.845 1.00 5.79 H new ATOM 0 HD23 LEU C 26 25.493 -1.192 -3.521 1.00 5.79 H new