USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 328 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 GLN : amide:sc= 0.599 K(o=0.036,f=-0.61) USER MOD Set 1.2: C 15 GLN : amide:sc= -0.563! K(o=0.036!,f=-0.61) USER MOD Single : A 15 GLN : amide:sc= -0.517 K(o=-0.52,f=-6.6!) USER MOD Single : B 15 GLN : amide:sc= -0.425 K(o=-0.43,f=-14!) USER MOD Single : B 20 GLN : amide:sc= 0.951 K(o=0.95,f=-5.3!) USER MOD Single : C 20 GLN : amide:sc= 0.168 K(o=0.17,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -20.732 -8.467 6.546 1.00 2.84 N ATOM 2 CA GLY A 13 -20.552 -7.525 5.417 1.00 2.33 C ATOM 3 C GLY A 13 -19.110 -7.592 4.940 1.00 2.05 C ATOM 4 O GLY A 13 -18.270 -7.887 5.786 1.00 2.22 O ATOM 0 HA2 GLY A 13 -21.230 -7.780 4.602 1.00 2.33 H new ATOM 0 HA3 GLY A 13 -20.798 -6.510 5.731 1.00 2.33 H new ATOM 8 N PRO A 14 -18.817 -7.368 3.645 1.00 1.80 N ATOM 9 CA PRO A 14 -17.496 -7.607 3.073 1.00 1.64 C ATOM 10 C PRO A 14 -16.499 -6.489 3.404 1.00 1.18 C ATOM 11 O PRO A 14 -16.884 -5.403 3.827 1.00 1.11 O ATOM 12 CB PRO A 14 -17.731 -7.729 1.563 1.00 1.92 C ATOM 13 CG PRO A 14 -18.918 -6.800 1.324 1.00 1.89 C ATOM 14 CD PRO A 14 -19.746 -6.943 2.603 1.00 1.90 C ATOM 0 HA PRO A 14 -17.044 -8.507 3.490 1.00 1.64 H new ATOM 0 HB2 PRO A 14 -16.855 -7.420 0.992 1.00 1.92 H new ATOM 0 HB3 PRO A 14 -17.956 -8.755 1.271 1.00 1.92 H new ATOM 0 HG2 PRO A 14 -18.597 -5.770 1.167 1.00 1.89 H new ATOM 0 HG3 PRO A 14 -19.487 -7.094 0.442 1.00 1.89 H new ATOM 0 HD2 PRO A 14 -20.221 -5.998 2.867 1.00 1.90 H new ATOM 0 HD3 PRO A 14 -20.543 -7.674 2.471 1.00 1.90 H new ATOM 22 N GLN A 15 -15.221 -6.798 3.186 1.00 1.19 N ATOM 23 CA GLN A 15 -14.038 -5.928 3.201 1.00 1.07 C ATOM 24 C GLN A 15 -14.163 -4.749 2.221 1.00 1.12 C ATOM 25 O GLN A 15 -14.872 -4.843 1.221 1.00 1.47 O ATOM 26 CB GLN A 15 -12.849 -6.870 2.888 1.00 1.58 C ATOM 27 CG GLN A 15 -11.425 -6.293 2.757 1.00 1.39 C ATOM 28 CD GLN A 15 -11.069 -5.618 1.426 1.00 1.98 C ATOM 29 OE1 GLN A 15 -10.018 -5.012 1.290 1.00 3.55 O ATOM 30 NE2 GLN A 15 -11.884 -5.666 0.400 1.00 2.23 N ATOM 0 H GLN A 15 -14.959 -7.760 2.973 1.00 1.19 H new ATOM 0 HA GLN A 15 -13.903 -5.436 4.164 1.00 1.07 H new ATOM 0 HB2 GLN A 15 -12.821 -7.629 3.670 1.00 1.58 H new ATOM 0 HB3 GLN A 15 -13.079 -7.383 1.954 1.00 1.58 H new ATOM 0 HG2 GLN A 15 -11.279 -5.566 3.556 1.00 1.39 H new ATOM 0 HG3 GLN A 15 -10.714 -7.102 2.928 1.00 1.39 H new ATOM 0 HE21 GLN A 15 -12.771 -6.163 0.476 1.00 2.23 H new ATOM 0 HE22 GLN A 15 -11.631 -5.206 -0.474 1.00 2.23 H new ATOM 39 N GLY A 16 -13.458 -3.654 2.534 1.00 0.99 N ATOM 40 CA GLY A 16 -13.529 -2.340 1.867 1.00 1.08 C ATOM 41 C GLY A 16 -12.757 -2.184 0.555 1.00 1.17 C ATOM 42 O GLY A 16 -12.692 -3.095 -0.265 1.00 1.67 O ATOM 0 H GLY A 16 -12.785 -3.657 3.301 1.00 0.99 H new ATOM 0 HA2 GLY A 16 -14.578 -2.116 1.672 1.00 1.08 H new ATOM 0 HA3 GLY A 16 -13.166 -1.586 2.565 1.00 1.08 H new ATOM 46 N ILE A 17 -12.189 -0.994 0.318 1.00 1.01 N ATOM 47 CA ILE A 17 -11.331 -0.764 -0.855 1.00 1.14 C ATOM 48 C ILE A 17 -9.873 -0.869 -0.422 1.00 1.05 C ATOM 49 O ILE A 17 -9.517 -0.403 0.661 1.00 1.08 O ATOM 50 CB ILE A 17 -11.672 0.555 -1.586 1.00 1.47 C ATOM 51 CG1 ILE A 17 -11.428 1.813 -0.729 1.00 1.71 C ATOM 52 CG2 ILE A 17 -13.132 0.481 -2.062 1.00 2.59 C ATOM 53 CD1 ILE A 17 -11.717 3.140 -1.438 1.00 2.10 C ATOM 0 H ILE A 17 -12.307 -0.178 0.919 1.00 1.01 H new ATOM 0 HA ILE A 17 -11.518 -1.535 -1.602 1.00 1.14 H new ATOM 0 HB ILE A 17 -10.997 0.656 -2.436 1.00 1.47 H new ATOM 0 HG12 ILE A 17 -12.049 1.752 0.165 1.00 1.71 H new ATOM 0 HG13 ILE A 17 -10.390 1.813 -0.397 1.00 1.71 H new ATOM 0 HG21 ILE A 17 -13.393 1.403 -2.581 1.00 2.59 H new ATOM 0 HG22 ILE A 17 -13.251 -0.363 -2.741 1.00 2.59 H new ATOM 0 HG23 ILE A 17 -13.789 0.350 -1.202 1.00 2.59 H new ATOM 0 HD11 ILE A 17 -11.517 3.967 -0.757 1.00 2.10 H new ATOM 0 HD12 ILE A 17 -11.078 3.230 -2.316 1.00 2.10 H new ATOM 0 HD13 ILE A 17 -12.762 3.168 -1.746 1.00 2.10 H new ATOM 65 N ALA A 18 -9.033 -1.497 -1.242 1.00 1.09 N ATOM 66 CA ALA A 18 -7.618 -1.655 -0.948 1.00 1.15 C ATOM 67 C ALA A 18 -6.922 -0.292 -0.840 1.00 1.24 C ATOM 68 O ALA A 18 -7.279 0.668 -1.528 1.00 1.78 O ATOM 69 CB ALA A 18 -6.974 -2.545 -2.019 1.00 1.33 C ATOM 0 H ALA A 18 -9.319 -1.910 -2.130 1.00 1.09 H new ATOM 0 HA ALA A 18 -7.501 -2.142 0.020 1.00 1.15 H new ATOM 0 HB1 ALA A 18 -5.913 -2.666 -1.802 1.00 1.33 H new ATOM 0 HB2 ALA A 18 -7.458 -3.522 -2.019 1.00 1.33 H new ATOM 0 HB3 ALA A 18 -7.093 -2.081 -2.998 1.00 1.33 H new ATOM 75 N GLY A 19 -5.929 -0.230 0.041 1.00 0.88 N ATOM 76 CA GLY A 19 -5.039 0.906 0.266 1.00 0.88 C ATOM 77 C GLY A 19 -4.496 1.528 -1.009 1.00 0.89 C ATOM 78 O GLY A 19 -4.159 0.831 -1.967 1.00 1.23 O ATOM 0 H GLY A 19 -5.710 -1.016 0.653 1.00 0.88 H new ATOM 0 HA2 GLY A 19 -5.576 1.669 0.830 1.00 0.88 H new ATOM 0 HA3 GLY A 19 -4.202 0.582 0.885 1.00 0.88 H new ATOM 82 N GLN A 20 -4.399 2.858 -0.997 1.00 0.95 N ATOM 83 CA GLN A 20 -3.926 3.617 -2.152 1.00 1.07 C ATOM 84 C GLN A 20 -2.468 3.235 -2.435 1.00 1.09 C ATOM 85 O GLN A 20 -1.671 3.118 -1.505 1.00 1.06 O ATOM 86 CB GLN A 20 -4.105 5.127 -1.913 1.00 1.18 C ATOM 87 CG GLN A 20 -5.585 5.544 -1.783 1.00 1.28 C ATOM 88 CD GLN A 20 -6.415 5.244 -3.036 1.00 2.42 C ATOM 89 OE1 GLN A 20 -5.908 5.185 -4.147 1.00 3.30 O ATOM 90 NE2 GLN A 20 -7.700 5.001 -2.908 1.00 3.04 N ATOM 0 H GLN A 20 -4.644 3.435 -0.192 1.00 0.95 H new ATOM 0 HA GLN A 20 -4.517 3.371 -3.034 1.00 1.07 H new ATOM 0 HB2 GLN A 20 -3.572 5.412 -1.006 1.00 1.18 H new ATOM 0 HB3 GLN A 20 -3.649 5.676 -2.737 1.00 1.18 H new ATOM 0 HG2 GLN A 20 -6.027 5.027 -0.931 1.00 1.28 H new ATOM 0 HG3 GLN A 20 -5.636 6.612 -1.569 1.00 1.28 H new ATOM 0 HE21 GLN A 20 -8.138 5.046 -1.988 1.00 3.04 H new ATOM 0 HE22 GLN A 20 -8.259 4.767 -3.729 1.00 3.04 H new ATOM 99 N ARG A 21 -2.140 2.957 -3.701 1.00 1.25 N ATOM 100 CA ARG A 21 -0.917 2.231 -4.058 1.00 1.26 C ATOM 101 C ARG A 21 0.355 3.009 -3.689 1.00 1.03 C ATOM 102 O ARG A 21 0.482 4.193 -3.988 1.00 1.05 O ATOM 103 CB ARG A 21 -0.972 1.826 -5.542 1.00 1.55 C ATOM 104 CG ARG A 21 -0.098 0.602 -5.855 1.00 1.66 C ATOM 105 CD ARG A 21 1.336 0.920 -6.289 1.00 2.34 C ATOM 106 NE ARG A 21 2.106 -0.328 -6.322 1.00 2.58 N ATOM 107 CZ ARG A 21 3.139 -0.652 -7.083 1.00 3.71 C ATOM 108 NH1 ARG A 21 3.617 0.147 -8.015 1.00 4.83 N ATOM 109 NH2 ARG A 21 3.718 -1.815 -6.892 1.00 4.34 N ATOM 0 H ARG A 21 -2.711 3.227 -4.502 1.00 1.25 H new ATOM 0 HA ARG A 21 -0.866 1.318 -3.464 1.00 1.26 H new ATOM 0 HB2 ARG A 21 -2.004 1.610 -5.818 1.00 1.55 H new ATOM 0 HB3 ARG A 21 -0.647 2.666 -6.156 1.00 1.55 H new ATOM 0 HG2 ARG A 21 -0.061 -0.034 -4.970 1.00 1.66 H new ATOM 0 HG3 ARG A 21 -0.580 0.023 -6.643 1.00 1.66 H new ATOM 0 HD2 ARG A 21 1.337 1.391 -7.272 1.00 2.34 H new ATOM 0 HD3 ARG A 21 1.792 1.627 -5.596 1.00 2.34 H new ATOM 0 HE ARG A 21 1.802 -1.048 -5.666 1.00 2.58 H new ATOM 0 HH11 ARG A 21 3.188 1.059 -8.174 1.00 4.83 H new ATOM 0 HH12 ARG A 21 4.416 -0.146 -8.577 1.00 4.83 H new ATOM 0 HH21 ARG A 21 3.370 -2.446 -6.170 1.00 4.34 H new ATOM 0 HH22 ARG A 21 4.516 -2.088 -7.466 1.00 4.34 H new ATOM 123 N GLY A 22 1.318 2.312 -3.078 1.00 1.03 N ATOM 124 CA GLY A 22 2.498 2.923 -2.459 1.00 1.01 C ATOM 125 C GLY A 22 3.518 3.513 -3.426 1.00 1.06 C ATOM 126 O GLY A 22 3.581 3.186 -4.610 1.00 1.49 O ATOM 0 H GLY A 22 1.300 1.295 -2.998 1.00 1.03 H new ATOM 0 HA2 GLY A 22 2.165 3.712 -1.785 1.00 1.01 H new ATOM 0 HA3 GLY A 22 2.996 2.170 -1.848 1.00 1.01 H new ATOM 130 N VAL A 23 4.344 4.391 -2.863 1.00 0.89 N ATOM 131 CA VAL A 23 5.246 5.310 -3.571 1.00 1.14 C ATOM 132 C VAL A 23 6.521 4.600 -4.056 1.00 1.13 C ATOM 133 O VAL A 23 7.032 3.691 -3.402 1.00 1.04 O ATOM 134 CB VAL A 23 5.586 6.531 -2.675 1.00 1.43 C ATOM 135 CG1 VAL A 23 6.273 7.643 -3.480 1.00 2.00 C ATOM 136 CG2 VAL A 23 4.343 7.099 -1.966 1.00 2.24 C ATOM 0 H VAL A 23 4.409 4.490 -1.850 1.00 0.89 H new ATOM 0 HA VAL A 23 4.727 5.669 -4.460 1.00 1.14 H new ATOM 0 HB VAL A 23 6.274 6.166 -1.913 1.00 1.43 H new ATOM 0 HG11 VAL A 23 6.497 8.483 -2.822 1.00 2.00 H new ATOM 0 HG12 VAL A 23 7.199 7.262 -3.910 1.00 2.00 H new ATOM 0 HG13 VAL A 23 5.611 7.975 -4.280 1.00 2.00 H new ATOM 0 HG21 VAL A 23 4.632 7.951 -1.351 1.00 2.24 H new ATOM 0 HG22 VAL A 23 3.614 7.419 -2.710 1.00 2.24 H new ATOM 0 HG23 VAL A 23 3.901 6.329 -1.334 1.00 2.24 H new ATOM 146 N VAL A 24 7.034 5.013 -5.217 1.00 1.42 N ATOM 147 CA VAL A 24 8.241 4.452 -5.856 1.00 1.58 C ATOM 148 C VAL A 24 9.500 4.543 -4.979 1.00 1.46 C ATOM 149 O VAL A 24 9.660 5.493 -4.210 1.00 1.45 O ATOM 150 CB VAL A 24 8.526 5.101 -7.235 1.00 1.99 C ATOM 151 CG1 VAL A 24 7.364 4.813 -8.201 1.00 2.44 C ATOM 152 CG2 VAL A 24 8.754 6.621 -7.151 1.00 2.51 C ATOM 0 H VAL A 24 6.614 5.768 -5.759 1.00 1.42 H new ATOM 0 HA VAL A 24 8.013 3.395 -5.996 1.00 1.58 H new ATOM 0 HB VAL A 24 9.450 4.655 -7.604 1.00 1.99 H new ATOM 0 HG11 VAL A 24 7.572 5.272 -9.167 1.00 2.44 H new ATOM 0 HG12 VAL A 24 7.254 3.736 -8.327 1.00 2.44 H new ATOM 0 HG13 VAL A 24 6.441 5.226 -7.794 1.00 2.44 H new ATOM 0 HG21 VAL A 24 8.948 7.015 -8.148 1.00 2.51 H new ATOM 0 HG22 VAL A 24 7.866 7.100 -6.738 1.00 2.51 H new ATOM 0 HG23 VAL A 24 9.609 6.826 -6.507 1.00 2.51 H new ATOM 162 N GLY A 25 10.397 3.554 -5.108 1.00 1.47 N ATOM 163 CA GLY A 25 11.764 3.600 -4.567 1.00 1.40 C ATOM 164 C GLY A 25 12.731 4.355 -5.492 1.00 1.48 C ATOM 165 O GLY A 25 12.314 5.097 -6.379 1.00 2.01 O ATOM 0 H GLY A 25 10.189 2.685 -5.600 1.00 1.47 H new ATOM 0 HA2 GLY A 25 11.750 4.081 -3.589 1.00 1.40 H new ATOM 0 HA3 GLY A 25 12.127 2.583 -4.417 1.00 1.40 H new ATOM 169 N LEU A 26 14.025 4.158 -5.251 1.00 1.17 N ATOM 170 CA LEU A 26 15.179 4.654 -6.023 1.00 1.28 C ATOM 171 C LEU A 26 16.288 3.594 -5.961 1.00 0.96 C ATOM 172 O LEU A 26 16.228 2.781 -5.046 1.00 0.76 O ATOM 173 CB LEU A 26 15.698 5.973 -5.409 1.00 1.66 C ATOM 174 CG LEU A 26 14.813 7.214 -5.631 1.00 2.07 C ATOM 175 CD1 LEU A 26 15.403 8.401 -4.857 1.00 3.14 C ATOM 176 CD2 LEU A 26 14.687 7.585 -7.116 1.00 3.01 C ATOM 0 H LEU A 26 14.326 3.604 -4.449 1.00 1.17 H new ATOM 0 HA LEU A 26 14.883 4.840 -7.055 1.00 1.28 H new ATOM 0 HB2 LEU A 26 15.823 5.827 -4.336 1.00 1.66 H new ATOM 0 HB3 LEU A 26 16.687 6.178 -5.820 1.00 1.66 H new ATOM 0 HG LEU A 26 13.813 6.976 -5.268 1.00 2.07 H new ATOM 0 HD11 LEU A 26 14.780 9.282 -5.011 1.00 3.14 H new ATOM 0 HD12 LEU A 26 15.437 8.162 -3.794 1.00 3.14 H new ATOM 0 HD13 LEU A 26 16.412 8.603 -5.215 1.00 3.14 H new ATOM 0 HD21 LEU A 26 14.053 8.466 -7.218 1.00 3.01 H new ATOM 0 HD22 LEU A 26 15.675 7.800 -7.523 1.00 3.01 H new ATOM 0 HD23 LEU A 26 14.243 6.753 -7.662 1.00 3.01 H new ATOM 188 N PRO A 27 17.290 3.567 -6.856 1.00 1.19 N ATOM 189 CA PRO A 27 18.510 2.795 -6.635 1.00 1.27 C ATOM 190 C PRO A 27 19.412 3.550 -5.639 1.00 1.48 C ATOM 191 O PRO A 27 18.915 4.378 -4.869 1.00 1.59 O ATOM 192 CB PRO A 27 19.098 2.644 -8.041 1.00 1.76 C ATOM 193 CG PRO A 27 18.749 3.975 -8.697 1.00 2.00 C ATOM 194 CD PRO A 27 17.388 4.331 -8.091 1.00 1.67 C ATOM 0 HA PRO A 27 18.367 1.813 -6.183 1.00 1.27 H new ATOM 0 HB2 PRO A 27 20.175 2.477 -8.013 1.00 1.76 H new ATOM 0 HB3 PRO A 27 18.658 1.802 -8.575 1.00 1.76 H new ATOM 0 HG2 PRO A 27 19.497 4.738 -8.479 1.00 2.00 H new ATOM 0 HG3 PRO A 27 18.693 3.885 -9.782 1.00 2.00 H new ATOM 0 HD2 PRO A 27 17.315 5.401 -7.895 1.00 1.67 H new ATOM 0 HD3 PRO A 27 16.577 4.076 -8.774 1.00 1.67 H new ATOM 202 N GLY A 28 20.721 3.277 -5.659 1.00 1.76 N ATOM 203 CA GLY A 28 21.729 4.250 -5.206 1.00 2.26 C ATOM 204 C GLY A 28 21.856 5.450 -6.147 1.00 2.97 C ATOM 205 O GLY A 28 21.923 5.214 -7.374 1.00 3.39 O ATOM 206 OXT GLY A 28 21.885 6.589 -5.630 1.00 3.37 O ATOM 0 H GLY A 28 21.110 2.392 -5.983 1.00 1.76 H new ATOM 0 HA2 GLY A 28 21.466 4.602 -4.209 1.00 2.26 H new ATOM 0 HA3 GLY A 28 22.696 3.754 -5.124 1.00 2.26 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -19.210 -2.142 10.270 1.00 2.35 N ATOM 212 CA PRO B 12 -19.227 -2.068 8.791 1.00 2.05 C ATOM 213 C PRO B 12 -18.689 -3.361 8.159 1.00 1.67 C ATOM 214 O PRO B 12 -18.866 -4.422 8.754 1.00 1.78 O ATOM 215 CB PRO B 12 -18.444 -0.789 8.449 1.00 2.25 C ATOM 216 CG PRO B 12 -18.639 0.121 9.673 1.00 2.40 C ATOM 217 CD PRO B 12 -19.423 -0.739 10.668 1.00 2.46 C ATOM 0 HA PRO B 12 -20.230 -1.999 8.370 1.00 2.05 H new ATOM 0 HB2 PRO B 12 -17.389 -1.003 8.278 1.00 2.25 H new ATOM 0 HB3 PRO B 12 -18.825 -0.321 7.542 1.00 2.25 H new ATOM 0 HG2 PRO B 12 -17.682 0.437 10.089 1.00 2.40 H new ATOM 0 HG3 PRO B 12 -19.188 1.026 9.412 1.00 2.40 H new ATOM 0 HD2 PRO B 12 -19.075 -0.568 11.687 1.00 2.46 H new ATOM 0 HD3 PRO B 12 -20.483 -0.487 10.647 1.00 2.46 H new ATOM 225 N GLY B 13 -17.995 -3.287 7.017 1.00 1.35 N ATOM 226 CA GLY B 13 -16.939 -4.251 6.685 1.00 1.02 C ATOM 227 C GLY B 13 -15.740 -4.185 7.654 1.00 1.23 C ATOM 228 O GLY B 13 -15.624 -3.205 8.398 1.00 1.64 O ATOM 0 H GLY B 13 -18.146 -2.570 6.307 1.00 1.35 H new ATOM 0 HA2 GLY B 13 -17.356 -5.258 6.699 1.00 1.02 H new ATOM 0 HA3 GLY B 13 -16.590 -4.064 5.669 1.00 1.02 H new ATOM 232 N PRO B 14 -14.848 -5.193 7.629 1.00 1.26 N ATOM 233 CA PRO B 14 -13.653 -5.338 8.472 1.00 1.76 C ATOM 234 C PRO B 14 -12.483 -4.430 8.030 1.00 1.96 C ATOM 235 O PRO B 14 -11.346 -4.886 7.968 1.00 3.70 O ATOM 236 CB PRO B 14 -13.305 -6.832 8.342 1.00 2.00 C ATOM 237 CG PRO B 14 -13.656 -7.107 6.880 1.00 1.65 C ATOM 238 CD PRO B 14 -14.984 -6.368 6.781 1.00 1.21 C ATOM 0 HA PRO B 14 -13.838 -5.028 9.501 1.00 1.76 H new ATOM 0 HB2 PRO B 14 -12.254 -7.027 8.554 1.00 2.00 H new ATOM 0 HB3 PRO B 14 -13.888 -7.449 9.026 1.00 2.00 H new ATOM 0 HG2 PRO B 14 -12.908 -6.714 6.191 1.00 1.65 H new ATOM 0 HG3 PRO B 14 -13.755 -8.172 6.669 1.00 1.65 H new ATOM 0 HD2 PRO B 14 -15.198 -6.084 5.751 1.00 1.21 H new ATOM 0 HD3 PRO B 14 -15.808 -6.998 7.115 1.00 1.21 H new ATOM 246 N GLN B 15 -12.763 -3.171 7.664 1.00 1.02 N ATOM 247 CA GLN B 15 -11.852 -2.276 6.933 1.00 0.94 C ATOM 248 C GLN B 15 -11.575 -2.777 5.495 1.00 0.98 C ATOM 249 O GLN B 15 -12.124 -3.792 5.060 1.00 1.50 O ATOM 250 CB GLN B 15 -10.577 -1.991 7.776 1.00 1.20 C ATOM 251 CG GLN B 15 -9.708 -0.795 7.342 1.00 1.52 C ATOM 252 CD GLN B 15 -10.539 0.435 7.012 1.00 3.12 C ATOM 253 OE1 GLN B 15 -11.147 0.524 5.953 1.00 4.40 O ATOM 254 NE2 GLN B 15 -10.691 1.360 7.932 1.00 4.14 N ATOM 0 H GLN B 15 -13.659 -2.732 7.875 1.00 1.02 H new ATOM 0 HA GLN B 15 -12.341 -1.312 6.792 1.00 0.94 H new ATOM 0 HB2 GLN B 15 -10.883 -1.831 8.810 1.00 1.20 H new ATOM 0 HB3 GLN B 15 -9.954 -2.886 7.763 1.00 1.20 H new ATOM 0 HG2 GLN B 15 -9.005 -0.552 8.139 1.00 1.52 H new ATOM 0 HG3 GLN B 15 -9.117 -1.076 6.470 1.00 1.52 H new ATOM 0 HE21 GLN B 15 -10.186 1.289 8.815 1.00 4.14 H new ATOM 0 HE22 GLN B 15 -11.314 2.150 7.763 1.00 4.14 H new ATOM 263 N GLY B 16 -10.788 -2.023 4.720 1.00 0.78 N ATOM 264 CA GLY B 16 -10.075 -2.514 3.533 1.00 0.76 C ATOM 265 C GLY B 16 -8.668 -3.060 3.845 1.00 0.83 C ATOM 266 O GLY B 16 -8.078 -2.774 4.887 1.00 0.95 O ATOM 0 H GLY B 16 -10.625 -1.033 4.903 1.00 0.78 H new ATOM 0 HA2 GLY B 16 -10.666 -3.300 3.063 1.00 0.76 H new ATOM 0 HA3 GLY B 16 -9.990 -1.704 2.809 1.00 0.76 H new ATOM 270 N ILE B 17 -8.097 -3.821 2.910 1.00 0.92 N ATOM 271 CA ILE B 17 -6.730 -4.388 2.963 1.00 1.08 C ATOM 272 C ILE B 17 -5.659 -3.329 2.626 1.00 1.08 C ATOM 273 O ILE B 17 -5.904 -2.408 1.849 1.00 1.06 O ATOM 274 CB ILE B 17 -6.669 -5.632 2.035 1.00 1.30 C ATOM 275 CG1 ILE B 17 -7.507 -6.779 2.651 1.00 2.03 C ATOM 276 CG2 ILE B 17 -5.233 -6.126 1.776 1.00 1.84 C ATOM 277 CD1 ILE B 17 -7.873 -7.887 1.654 1.00 2.87 C ATOM 0 H ILE B 17 -8.589 -4.076 2.053 1.00 0.92 H new ATOM 0 HA ILE B 17 -6.503 -4.708 3.980 1.00 1.08 H new ATOM 0 HB ILE B 17 -7.079 -5.329 1.072 1.00 1.30 H new ATOM 0 HG12 ILE B 17 -6.950 -7.218 3.479 1.00 2.03 H new ATOM 0 HG13 ILE B 17 -8.424 -6.362 3.069 1.00 2.03 H new ATOM 0 HG21 ILE B 17 -5.260 -6.997 1.121 1.00 1.84 H new ATOM 0 HG22 ILE B 17 -4.655 -5.333 1.301 1.00 1.84 H new ATOM 0 HG23 ILE B 17 -4.766 -6.398 2.722 1.00 1.84 H new ATOM 0 HD11 ILE B 17 -8.459 -8.653 2.161 1.00 2.87 H new ATOM 0 HD12 ILE B 17 -8.458 -7.463 0.838 1.00 2.87 H new ATOM 0 HD13 ILE B 17 -6.962 -8.332 1.254 1.00 2.87 H new ATOM 289 N ALA B 18 -4.462 -3.441 3.209 1.00 1.18 N ATOM 290 CA ALA B 18 -3.373 -2.479 3.018 1.00 1.19 C ATOM 291 C ALA B 18 -2.683 -2.562 1.635 1.00 1.20 C ATOM 292 O ALA B 18 -2.532 -3.636 1.053 1.00 1.27 O ATOM 293 CB ALA B 18 -2.364 -2.652 4.162 1.00 1.29 C ATOM 0 H ALA B 18 -4.219 -4.210 3.833 1.00 1.18 H new ATOM 0 HA ALA B 18 -3.810 -1.481 3.040 1.00 1.19 H new ATOM 0 HB1 ALA B 18 -1.546 -1.943 4.036 1.00 1.29 H new ATOM 0 HB2 ALA B 18 -2.860 -2.468 5.115 1.00 1.29 H new ATOM 0 HB3 ALA B 18 -1.969 -3.668 4.148 1.00 1.29 H new ATOM 299 N GLY B 19 -2.211 -1.411 1.144 1.00 1.17 N ATOM 300 CA GLY B 19 -1.402 -1.271 -0.072 1.00 1.23 C ATOM 301 C GLY B 19 0.067 -1.660 0.152 1.00 1.22 C ATOM 302 O GLY B 19 0.520 -1.854 1.280 1.00 1.50 O ATOM 0 H GLY B 19 -2.389 -0.516 1.601 1.00 1.17 H new ATOM 0 HA2 GLY B 19 -1.824 -1.895 -0.859 1.00 1.23 H new ATOM 0 HA3 GLY B 19 -1.452 -0.240 -0.422 1.00 1.23 H new ATOM 306 N GLN B 20 0.838 -1.767 -0.934 1.00 1.24 N ATOM 307 CA GLN B 20 2.244 -2.184 -0.891 1.00 1.34 C ATOM 308 C GLN B 20 3.164 -1.184 -1.605 1.00 1.18 C ATOM 309 O GLN B 20 2.689 -0.269 -2.276 1.00 1.12 O ATOM 310 CB GLN B 20 2.391 -3.636 -1.401 1.00 1.77 C ATOM 311 CG GLN B 20 2.504 -3.843 -2.926 1.00 2.23 C ATOM 312 CD GLN B 20 1.355 -3.258 -3.746 1.00 2.59 C ATOM 313 OE1 GLN B 20 1.566 -2.515 -4.689 1.00 3.26 O ATOM 314 NE2 GLN B 20 0.108 -3.533 -3.426 1.00 2.87 N ATOM 0 H GLN B 20 0.502 -1.565 -1.876 1.00 1.24 H new ATOM 0 HA GLN B 20 2.576 -2.180 0.147 1.00 1.34 H new ATOM 0 HB2 GLN B 20 3.276 -4.069 -0.935 1.00 1.77 H new ATOM 0 HB3 GLN B 20 1.533 -4.207 -1.046 1.00 1.77 H new ATOM 0 HG2 GLN B 20 3.438 -3.398 -3.269 1.00 2.23 H new ATOM 0 HG3 GLN B 20 2.567 -4.912 -3.128 1.00 2.23 H new ATOM 0 HE21 GLN B 20 -0.092 -4.152 -2.641 1.00 2.87 H new ATOM 0 HE22 GLN B 20 -0.658 -3.127 -3.963 1.00 2.87 H new ATOM 323 N ARG B 21 4.482 -1.368 -1.451 1.00 1.36 N ATOM 324 CA ARG B 21 5.518 -0.474 -1.988 1.00 1.38 C ATOM 325 C ARG B 21 5.467 -0.333 -3.516 1.00 1.46 C ATOM 326 O ARG B 21 5.193 -1.303 -4.220 1.00 1.64 O ATOM 327 CB ARG B 21 6.923 -0.953 -1.589 1.00 1.84 C ATOM 328 CG ARG B 21 7.286 -0.697 -0.117 1.00 1.65 C ATOM 329 CD ARG B 21 7.074 -1.874 0.846 1.00 1.72 C ATOM 330 NE ARG B 21 7.938 -3.029 0.531 1.00 2.88 N ATOM 331 CZ ARG B 21 8.223 -4.039 1.347 1.00 3.53 C ATOM 332 NH1 ARG B 21 7.721 -4.115 2.568 1.00 3.36 N ATOM 333 NH2 ARG B 21 9.032 -4.988 0.928 1.00 4.97 N ATOM 0 H ARG B 21 4.867 -2.161 -0.938 1.00 1.36 H new ATOM 0 HA ARG B 21 5.310 0.503 -1.551 1.00 1.38 H new ATOM 0 HB2 ARG B 21 7.000 -2.022 -1.789 1.00 1.84 H new ATOM 0 HB3 ARG B 21 7.657 -0.456 -2.223 1.00 1.84 H new ATOM 0 HG2 ARG B 21 8.333 -0.399 -0.069 1.00 1.65 H new ATOM 0 HG3 ARG B 21 6.697 0.148 0.239 1.00 1.65 H new ATOM 0 HD2 ARG B 21 7.272 -1.544 1.866 1.00 1.72 H new ATOM 0 HD3 ARG B 21 6.030 -2.185 0.809 1.00 1.72 H new ATOM 0 HE ARG B 21 8.355 -3.054 -0.399 1.00 2.88 H new ATOM 0 HH11 ARG B 21 7.095 -3.385 2.908 1.00 3.36 H new ATOM 0 HH12 ARG B 21 7.960 -4.904 3.169 1.00 3.36 H new ATOM 0 HH21 ARG B 21 9.430 -4.942 -0.010 1.00 4.97 H new ATOM 0 HH22 ARG B 21 9.261 -5.770 1.541 1.00 4.97 H new ATOM 347 N GLY B 22 5.855 0.847 -4.018 1.00 1.59 N ATOM 348 CA GLY B 22 5.736 1.199 -5.442 1.00 2.09 C ATOM 349 C GLY B 22 6.778 0.538 -6.346 1.00 2.57 C ATOM 350 O GLY B 22 6.435 -0.129 -7.319 1.00 4.31 O ATOM 0 H GLY B 22 6.262 1.588 -3.447 1.00 1.59 H new ATOM 0 HA2 GLY B 22 4.741 0.921 -5.791 1.00 2.09 H new ATOM 0 HA3 GLY B 22 5.818 2.281 -5.544 1.00 2.09 H new ATOM 354 N VAL B 23 8.041 0.745 -5.988 1.00 1.74 N ATOM 355 CA VAL B 23 9.273 0.313 -6.676 1.00 2.12 C ATOM 356 C VAL B 23 10.334 0.016 -5.602 1.00 1.41 C ATOM 357 O VAL B 23 10.194 0.478 -4.472 1.00 2.06 O ATOM 358 CB VAL B 23 9.718 1.358 -7.744 1.00 3.47 C ATOM 359 CG1 VAL B 23 11.189 1.259 -8.178 1.00 4.73 C ATOM 360 CG2 VAL B 23 8.846 1.284 -9.008 1.00 3.63 C ATOM 0 H VAL B 23 8.258 1.263 -5.137 1.00 1.74 H new ATOM 0 HA VAL B 23 9.107 -0.602 -7.245 1.00 2.12 H new ATOM 0 HB VAL B 23 9.591 2.312 -7.233 1.00 3.47 H new ATOM 0 HG11 VAL B 23 11.401 2.027 -8.922 1.00 4.73 H new ATOM 0 HG12 VAL B 23 11.834 1.405 -7.312 1.00 4.73 H new ATOM 0 HG13 VAL B 23 11.376 0.275 -8.608 1.00 4.73 H new ATOM 0 HG21 VAL B 23 9.187 2.027 -9.729 1.00 3.63 H new ATOM 0 HG22 VAL B 23 8.925 0.289 -9.447 1.00 3.63 H new ATOM 0 HG23 VAL B 23 7.807 1.483 -8.745 1.00 3.63 H new ATOM 370 N VAL B 24 11.354 -0.776 -5.930 1.00 1.44 N ATOM 371 CA VAL B 24 12.493 -1.166 -5.097 1.00 1.13 C ATOM 372 C VAL B 24 13.797 -0.723 -5.779 1.00 1.06 C ATOM 373 O VAL B 24 13.812 -0.581 -7.002 1.00 1.32 O ATOM 374 CB VAL B 24 12.452 -2.698 -4.889 1.00 1.81 C ATOM 375 CG1 VAL B 24 12.537 -3.513 -6.193 1.00 3.32 C ATOM 376 CG2 VAL B 24 13.522 -3.169 -3.912 1.00 2.19 C ATOM 0 H VAL B 24 11.411 -1.195 -6.858 1.00 1.44 H new ATOM 0 HA VAL B 24 12.444 -0.682 -4.122 1.00 1.13 H new ATOM 0 HB VAL B 24 11.467 -2.889 -4.462 1.00 1.81 H new ATOM 0 HG11 VAL B 24 12.502 -4.577 -5.960 1.00 3.32 H new ATOM 0 HG12 VAL B 24 11.698 -3.255 -6.839 1.00 3.32 H new ATOM 0 HG13 VAL B 24 13.472 -3.284 -6.705 1.00 3.32 H new ATOM 0 HG21 VAL B 24 13.457 -4.251 -3.795 1.00 2.19 H new ATOM 0 HG22 VAL B 24 14.507 -2.904 -4.296 1.00 2.19 H new ATOM 0 HG23 VAL B 24 13.368 -2.690 -2.945 1.00 2.19 H new ATOM 386 N GLY B 25 14.863 -0.486 -5.004 1.00 1.30 N ATOM 387 CA GLY B 25 16.178 -0.118 -5.523 1.00 1.63 C ATOM 388 C GLY B 25 17.085 -1.295 -5.838 1.00 1.53 C ATOM 389 O GLY B 25 16.662 -2.450 -5.872 1.00 1.74 O ATOM 0 H GLY B 25 14.832 -0.546 -3.986 1.00 1.30 H new ATOM 0 HA2 GLY B 25 16.044 0.473 -6.429 1.00 1.63 H new ATOM 0 HA3 GLY B 25 16.675 0.523 -4.795 1.00 1.63 H new ATOM 393 N LEU B 26 18.352 -0.959 -6.073 1.00 1.50 N ATOM 394 CA LEU B 26 19.437 -1.880 -6.415 1.00 1.79 C ATOM 395 C LEU B 26 20.813 -1.244 -6.126 1.00 1.86 C ATOM 396 O LEU B 26 20.911 -0.010 -6.195 1.00 1.77 O ATOM 397 CB LEU B 26 19.296 -2.340 -7.884 1.00 2.12 C ATOM 398 CG LEU B 26 19.456 -1.209 -8.931 1.00 2.20 C ATOM 399 CD1 LEU B 26 20.865 -1.164 -9.538 1.00 3.16 C ATOM 400 CD2 LEU B 26 18.430 -1.363 -10.062 1.00 2.33 C ATOM 0 H LEU B 26 18.666 0.010 -6.028 1.00 1.50 H new ATOM 0 HA LEU B 26 19.366 -2.766 -5.784 1.00 1.79 H new ATOM 0 HB2 LEU B 26 20.041 -3.110 -8.083 1.00 2.12 H new ATOM 0 HB3 LEU B 26 18.317 -2.802 -8.014 1.00 2.12 H new ATOM 0 HG LEU B 26 19.285 -0.274 -8.398 1.00 2.20 H new ATOM 0 HD11 LEU B 26 20.922 -0.354 -10.265 1.00 3.16 H new ATOM 0 HD12 LEU B 26 21.596 -0.995 -8.748 1.00 3.16 H new ATOM 0 HD13 LEU B 26 21.078 -2.111 -10.033 1.00 3.16 H new ATOM 0 HD21 LEU B 26 18.562 -0.558 -10.785 1.00 2.33 H new ATOM 0 HD22 LEU B 26 18.576 -2.323 -10.557 1.00 2.33 H new ATOM 0 HD23 LEU B 26 17.423 -1.318 -9.648 1.00 2.33 H new ATOM 412 N PRO B 27 21.830 -2.071 -5.806 1.00 2.19 N ATOM 413 CA PRO B 27 23.246 -1.699 -5.750 1.00 2.50 C ATOM 414 C PRO B 27 23.980 -1.921 -7.094 1.00 2.91 C ATOM 415 O PRO B 27 23.494 -2.741 -7.909 1.00 3.09 O ATOM 416 CB PRO B 27 23.822 -2.631 -4.683 1.00 2.77 C ATOM 417 CG PRO B 27 23.103 -3.944 -5.002 1.00 2.86 C ATOM 418 CD PRO B 27 21.712 -3.483 -5.448 1.00 2.47 C ATOM 0 HA PRO B 27 23.368 -0.638 -5.530 1.00 2.50 H new ATOM 0 HB2 PRO B 27 24.905 -2.727 -4.763 1.00 2.77 H new ATOM 0 HB3 PRO B 27 23.607 -2.281 -3.673 1.00 2.77 H new ATOM 0 HG2 PRO B 27 23.613 -4.502 -5.787 1.00 2.86 H new ATOM 0 HG3 PRO B 27 23.051 -4.596 -4.130 1.00 2.86 H new ATOM 0 HD2 PRO B 27 21.364 -4.070 -6.298 1.00 2.47 H new ATOM 0 HD3 PRO B 27 20.984 -3.620 -4.648 1.00 2.47 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -22.180 0.263 4.686 1.00 1.94 N ATOM 428 CA PRO C 11 -20.969 0.212 3.828 1.00 1.77 C ATOM 429 C PRO C 11 -20.049 -0.962 4.227 1.00 1.56 C ATOM 430 O PRO C 11 -20.160 -1.450 5.362 1.00 1.60 O ATOM 431 CB PRO C 11 -20.252 1.571 3.957 1.00 1.82 C ATOM 432 CG PRO C 11 -20.803 2.162 5.255 1.00 1.93 C ATOM 433 CD PRO C 11 -22.233 1.636 5.235 1.00 2.06 C ATOM 0 HA PRO C 11 -21.246 0.036 2.789 1.00 1.77 H new ATOM 0 HB2 PRO C 11 -19.170 1.448 4.003 1.00 1.82 H new ATOM 0 HB3 PRO C 11 -20.464 2.216 3.104 1.00 1.82 H new ATOM 0 HG2 PRO C 11 -20.251 1.820 6.130 1.00 1.93 H new ATOM 0 HG3 PRO C 11 -20.765 3.251 5.260 1.00 1.93 H new ATOM 0 HD2 PRO C 11 -22.657 1.634 6.239 1.00 2.06 H new ATOM 0 HD3 PRO C 11 -22.870 2.273 4.621 1.00 2.06 H new ATOM 443 N PRO C 12 -19.143 -1.392 3.327 1.00 1.43 N ATOM 444 CA PRO C 12 -18.065 -2.326 3.638 1.00 1.28 C ATOM 445 C PRO C 12 -17.004 -1.610 4.498 1.00 1.15 C ATOM 446 O PRO C 12 -17.358 -0.798 5.355 1.00 1.35 O ATOM 447 CB PRO C 12 -17.585 -2.804 2.261 1.00 1.45 C ATOM 448 CG PRO C 12 -17.777 -1.584 1.370 1.00 1.53 C ATOM 449 CD PRO C 12 -19.047 -0.952 1.937 1.00 1.55 C ATOM 0 HA PRO C 12 -18.351 -3.189 4.240 1.00 1.28 H new ATOM 0 HB2 PRO C 12 -16.542 -3.120 2.288 1.00 1.45 H new ATOM 0 HB3 PRO C 12 -18.167 -3.655 1.907 1.00 1.45 H new ATOM 0 HG2 PRO C 12 -16.927 -0.904 1.425 1.00 1.53 H new ATOM 0 HG3 PRO C 12 -17.896 -1.862 0.323 1.00 1.53 H new ATOM 0 HD2 PRO C 12 -19.000 0.135 1.876 1.00 1.55 H new ATOM 0 HD3 PRO C 12 -19.923 -1.265 1.369 1.00 1.55 H new ATOM 457 N GLY C 13 -15.715 -1.894 4.311 1.00 0.99 N ATOM 458 CA GLY C 13 -14.653 -1.051 4.856 1.00 1.05 C ATOM 459 C GLY C 13 -14.564 0.275 4.078 1.00 0.90 C ATOM 460 O GLY C 13 -14.817 0.272 2.874 1.00 1.07 O ATOM 0 H GLY C 13 -15.382 -2.702 3.786 1.00 0.99 H new ATOM 0 HA2 GLY C 13 -14.846 -0.849 5.910 1.00 1.05 H new ATOM 0 HA3 GLY C 13 -13.699 -1.576 4.801 1.00 1.05 H new ATOM 464 N PRO C 14 -14.210 1.398 4.726 1.00 0.99 N ATOM 465 CA PRO C 14 -14.064 2.690 4.059 1.00 1.33 C ATOM 466 C PRO C 14 -12.873 2.743 3.094 1.00 1.59 C ATOM 467 O PRO C 14 -13.031 3.280 2.004 1.00 3.28 O ATOM 468 CB PRO C 14 -13.901 3.714 5.190 1.00 1.68 C ATOM 469 CG PRO C 14 -13.308 2.877 6.323 1.00 1.59 C ATOM 470 CD PRO C 14 -14.054 1.558 6.162 1.00 1.19 C ATOM 0 HA PRO C 14 -14.933 2.892 3.433 1.00 1.33 H new ATOM 0 HB2 PRO C 14 -13.240 4.532 4.903 1.00 1.68 H new ATOM 0 HB3 PRO C 14 -14.855 4.159 5.473 1.00 1.68 H new ATOM 0 HG2 PRO C 14 -12.230 2.752 6.218 1.00 1.59 H new ATOM 0 HG3 PRO C 14 -13.483 3.329 7.299 1.00 1.59 H new ATOM 0 HD2 PRO C 14 -13.493 0.730 6.594 1.00 1.19 H new ATOM 0 HD3 PRO C 14 -15.021 1.585 6.665 1.00 1.19 H new ATOM 478 N GLN C 15 -11.700 2.210 3.465 1.00 0.93 N ATOM 479 CA GLN C 15 -10.416 2.416 2.809 1.00 0.80 C ATOM 480 C GLN C 15 -9.336 1.734 3.659 1.00 0.76 C ATOM 481 O GLN C 15 -9.048 2.162 4.776 1.00 1.24 O ATOM 482 CB GLN C 15 -10.121 3.924 2.620 1.00 0.93 C ATOM 483 CG GLN C 15 -8.718 4.220 2.074 1.00 0.95 C ATOM 484 CD GLN C 15 -8.482 3.617 0.703 1.00 1.06 C ATOM 485 OE1 GLN C 15 -8.690 4.230 -0.334 1.00 1.32 O ATOM 486 NE2 GLN C 15 -8.050 2.383 0.671 1.00 1.15 N ATOM 0 H GLN C 15 -11.626 1.593 4.274 1.00 0.93 H new ATOM 0 HA GLN C 15 -10.431 1.977 1.811 1.00 0.80 H new ATOM 0 HB2 GLN C 15 -10.861 4.346 1.940 1.00 0.93 H new ATOM 0 HB3 GLN C 15 -10.242 4.431 3.578 1.00 0.93 H new ATOM 0 HG2 GLN C 15 -8.574 5.299 2.021 1.00 0.95 H new ATOM 0 HG3 GLN C 15 -7.973 3.833 2.769 1.00 0.95 H new ATOM 0 HE21 GLN C 15 -7.879 1.880 1.542 1.00 1.15 H new ATOM 0 HE22 GLN C 15 -7.884 1.924 -0.225 1.00 1.15 H new ATOM 495 N GLY C 16 -8.699 0.703 3.100 1.00 0.76 N ATOM 496 CA GLY C 16 -7.504 0.081 3.672 1.00 0.79 C ATOM 497 C GLY C 16 -6.294 1.014 3.685 1.00 0.87 C ATOM 498 O GLY C 16 -6.280 2.054 3.028 1.00 0.92 O ATOM 0 H GLY C 16 -9.003 0.272 2.227 1.00 0.76 H new ATOM 0 HA2 GLY C 16 -7.720 -0.239 4.691 1.00 0.79 H new ATOM 0 HA3 GLY C 16 -7.259 -0.815 3.102 1.00 0.79 H new ATOM 502 N ILE C 17 -5.266 0.663 4.455 1.00 0.97 N ATOM 503 CA ILE C 17 -4.132 1.574 4.686 1.00 1.05 C ATOM 504 C ILE C 17 -3.303 1.743 3.410 1.00 0.94 C ATOM 505 O ILE C 17 -2.878 0.757 2.817 1.00 0.92 O ATOM 506 CB ILE C 17 -3.239 1.109 5.856 1.00 1.23 C ATOM 507 CG1 ILE C 17 -4.019 0.789 7.153 1.00 1.47 C ATOM 508 CG2 ILE C 17 -2.165 2.181 6.114 1.00 1.34 C ATOM 509 CD1 ILE C 17 -4.883 1.933 7.703 1.00 2.25 C ATOM 0 H ILE C 17 -5.189 -0.237 4.929 1.00 0.97 H new ATOM 0 HA ILE C 17 -4.550 2.541 4.964 1.00 1.05 H new ATOM 0 HB ILE C 17 -2.780 0.166 5.560 1.00 1.23 H new ATOM 0 HG12 ILE C 17 -4.662 -0.072 6.967 1.00 1.47 H new ATOM 0 HG13 ILE C 17 -3.305 0.494 7.922 1.00 1.47 H new ATOM 0 HG21 ILE C 17 -1.526 1.865 6.939 1.00 1.34 H new ATOM 0 HG22 ILE C 17 -1.560 2.313 5.217 1.00 1.34 H new ATOM 0 HG23 ILE C 17 -2.647 3.125 6.369 1.00 1.34 H new ATOM 0 HD11 ILE C 17 -5.386 1.604 8.612 1.00 2.25 H new ATOM 0 HD12 ILE C 17 -4.250 2.791 7.929 1.00 2.25 H new ATOM 0 HD13 ILE C 17 -5.627 2.217 6.959 1.00 2.25 H new ATOM 521 N ALA C 18 -3.039 2.984 3.003 1.00 1.04 N ATOM 522 CA ALA C 18 -2.203 3.294 1.841 1.00 1.03 C ATOM 523 C ALA C 18 -0.773 2.722 1.934 1.00 0.96 C ATOM 524 O ALA C 18 -0.189 2.592 3.013 1.00 0.98 O ATOM 525 CB ALA C 18 -2.207 4.812 1.625 1.00 1.25 C ATOM 0 H ALA C 18 -3.403 3.812 3.475 1.00 1.04 H new ATOM 0 HA ALA C 18 -2.634 2.797 0.972 1.00 1.03 H new ATOM 0 HB1 ALA C 18 -1.588 5.058 0.762 1.00 1.25 H new ATOM 0 HB2 ALA C 18 -3.228 5.152 1.448 1.00 1.25 H new ATOM 0 HB3 ALA C 18 -1.808 5.307 2.511 1.00 1.25 H new ATOM 531 N GLY C 19 -0.188 2.409 0.776 1.00 0.95 N ATOM 532 CA GLY C 19 1.134 1.809 0.665 1.00 0.96 C ATOM 533 C GLY C 19 2.232 2.822 0.976 1.00 0.88 C ATOM 534 O GLY C 19 2.203 3.970 0.540 1.00 1.04 O ATOM 0 H GLY C 19 -0.633 2.571 -0.127 1.00 0.95 H new ATOM 0 HA2 GLY C 19 1.211 0.965 1.350 1.00 0.96 H new ATOM 0 HA3 GLY C 19 1.274 1.416 -0.342 1.00 0.96 H new ATOM 538 N GLN C 20 3.238 2.372 1.714 1.00 0.91 N ATOM 539 CA GLN C 20 4.426 3.152 2.041 1.00 0.94 C ATOM 540 C GLN C 20 5.393 3.255 0.842 1.00 0.86 C ATOM 541 O GLN C 20 5.257 2.541 -0.157 1.00 0.85 O ATOM 542 CB GLN C 20 5.063 2.504 3.296 1.00 1.19 C ATOM 543 CG GLN C 20 6.111 3.358 4.029 1.00 2.19 C ATOM 544 CD GLN C 20 5.630 4.791 4.194 1.00 3.97 C ATOM 545 OE1 GLN C 20 6.059 5.675 3.472 1.00 5.45 O ATOM 546 NE2 GLN C 20 4.631 5.040 5.013 1.00 4.36 N ATOM 0 H GLN C 20 3.252 1.433 2.112 1.00 0.91 H new ATOM 0 HA GLN C 20 4.166 4.187 2.264 1.00 0.94 H new ATOM 0 HB2 GLN C 20 4.267 2.257 3.998 1.00 1.19 H new ATOM 0 HB3 GLN C 20 5.530 1.564 3.000 1.00 1.19 H new ATOM 0 HG2 GLN C 20 6.317 2.925 5.008 1.00 2.19 H new ATOM 0 HG3 GLN C 20 7.048 3.347 3.472 1.00 2.19 H new ATOM 0 HE21 GLN C 20 4.271 4.302 5.618 1.00 4.36 H new ATOM 0 HE22 GLN C 20 4.216 5.971 5.043 1.00 4.36 H new ATOM 555 N ARG C 21 6.381 4.151 0.952 1.00 0.97 N ATOM 556 CA ARG C 21 7.512 4.296 0.025 1.00 0.97 C ATOM 557 C ARG C 21 8.301 2.988 -0.135 1.00 0.88 C ATOM 558 O ARG C 21 8.465 2.206 0.803 1.00 0.97 O ATOM 559 CB ARG C 21 8.417 5.458 0.505 1.00 1.18 C ATOM 560 CG ARG C 21 9.155 6.273 -0.581 1.00 1.69 C ATOM 561 CD ARG C 21 10.475 5.704 -1.125 1.00 1.44 C ATOM 562 NE ARG C 21 11.108 6.651 -2.061 1.00 2.37 N ATOM 563 CZ ARG C 21 12.209 7.375 -1.878 1.00 2.68 C ATOM 564 NH1 ARG C 21 12.943 7.282 -0.788 1.00 2.74 N ATOM 565 NH2 ARG C 21 12.584 8.222 -2.813 1.00 3.78 N ATOM 0 H ARG C 21 6.417 4.822 1.719 1.00 0.97 H new ATOM 0 HA ARG C 21 7.123 4.533 -0.965 1.00 0.97 H new ATOM 0 HB2 ARG C 21 7.803 6.147 1.085 1.00 1.18 H new ATOM 0 HB3 ARG C 21 9.164 5.046 1.184 1.00 1.18 H new ATOM 0 HG2 ARG C 21 8.474 6.405 -1.422 1.00 1.69 H new ATOM 0 HG3 ARG C 21 9.358 7.265 -0.177 1.00 1.69 H new ATOM 0 HD2 ARG C 21 11.154 5.494 -0.298 1.00 1.44 H new ATOM 0 HD3 ARG C 21 10.287 4.757 -1.631 1.00 1.44 H new ATOM 0 HE ARG C 21 10.644 6.765 -2.962 1.00 2.37 H new ATOM 0 HH11 ARG C 21 12.674 6.637 -0.045 1.00 2.74 H new ATOM 0 HH12 ARG C 21 13.781 7.855 -0.687 1.00 2.74 H new ATOM 0 HH21 ARG C 21 12.032 8.317 -3.666 1.00 3.78 H new ATOM 0 HH22 ARG C 21 13.426 8.783 -2.685 1.00 3.78 H new ATOM 579 N GLY C 22 8.849 2.795 -1.337 1.00 0.88 N ATOM 580 CA GLY C 22 9.859 1.785 -1.665 1.00 0.97 C ATOM 581 C GLY C 22 11.113 1.881 -0.800 1.00 0.97 C ATOM 582 O GLY C 22 11.544 2.979 -0.458 1.00 1.08 O ATOM 0 H GLY C 22 8.590 3.363 -2.144 1.00 0.88 H new ATOM 0 HA2 GLY C 22 9.422 0.793 -1.550 1.00 0.97 H new ATOM 0 HA3 GLY C 22 10.140 1.889 -2.713 1.00 0.97 H new ATOM 586 N VAL C 23 11.732 0.736 -0.515 1.00 1.11 N ATOM 587 CA VAL C 23 13.119 0.698 -0.026 1.00 1.25 C ATOM 588 C VAL C 23 14.029 0.985 -1.223 1.00 0.91 C ATOM 589 O VAL C 23 13.736 0.541 -2.332 1.00 1.00 O ATOM 590 CB VAL C 23 13.484 -0.624 0.692 1.00 1.81 C ATOM 591 CG1 VAL C 23 12.593 -0.813 1.933 1.00 3.38 C ATOM 592 CG2 VAL C 23 13.364 -1.866 -0.205 1.00 1.53 C ATOM 0 H VAL C 23 11.298 -0.182 -0.613 1.00 1.11 H new ATOM 0 HA VAL C 23 13.252 1.457 0.745 1.00 1.25 H new ATOM 0 HB VAL C 23 14.533 -0.534 0.975 1.00 1.81 H new ATOM 0 HG11 VAL C 23 12.857 -1.746 2.432 1.00 3.38 H new ATOM 0 HG12 VAL C 23 12.743 0.021 2.619 1.00 3.38 H new ATOM 0 HG13 VAL C 23 11.547 -0.848 1.628 1.00 3.38 H new ATOM 0 HG21 VAL C 23 13.635 -2.754 0.365 1.00 1.53 H new ATOM 0 HG22 VAL C 23 12.337 -1.961 -0.559 1.00 1.53 H new ATOM 0 HG23 VAL C 23 14.034 -1.764 -1.059 1.00 1.53 H new ATOM 602 N VAL C 24 15.058 1.801 -1.015 1.00 0.97 N ATOM 603 CA VAL C 24 15.880 2.377 -2.087 1.00 1.07 C ATOM 604 C VAL C 24 17.107 1.485 -2.384 1.00 0.90 C ATOM 605 O VAL C 24 17.031 0.276 -2.152 1.00 1.01 O ATOM 606 CB VAL C 24 16.230 3.855 -1.775 1.00 1.70 C ATOM 607 CG1 VAL C 24 14.946 4.705 -1.709 1.00 2.87 C ATOM 608 CG2 VAL C 24 16.998 4.049 -0.455 1.00 2.01 C ATOM 0 H VAL C 24 15.353 2.089 -0.082 1.00 0.97 H new ATOM 0 HA VAL C 24 15.304 2.397 -3.012 1.00 1.07 H new ATOM 0 HB VAL C 24 16.881 4.176 -2.588 1.00 1.70 H new ATOM 0 HG11 VAL C 24 15.206 5.740 -1.489 1.00 2.87 H new ATOM 0 HG12 VAL C 24 14.428 4.656 -2.667 1.00 2.87 H new ATOM 0 HG13 VAL C 24 14.295 4.320 -0.924 1.00 2.87 H new ATOM 0 HG21 VAL C 24 17.206 5.109 -0.307 1.00 2.01 H new ATOM 0 HG22 VAL C 24 16.395 3.679 0.374 1.00 2.01 H new ATOM 0 HG23 VAL C 24 17.937 3.497 -0.496 1.00 2.01 H new ATOM 618 N GLY C 25 18.221 2.053 -2.876 1.00 0.90 N ATOM 619 CA GLY C 25 19.552 1.418 -2.850 1.00 1.06 C ATOM 620 C GLY C 25 20.003 0.958 -1.449 1.00 1.48 C ATOM 621 O GLY C 25 19.333 1.240 -0.450 1.00 1.81 O ATOM 0 H GLY C 25 18.224 2.977 -3.308 1.00 0.90 H new ATOM 0 HA2 GLY C 25 19.545 0.557 -3.519 1.00 1.06 H new ATOM 0 HA3 GLY C 25 20.286 2.121 -3.243 1.00 1.06 H new ATOM 625 N LEU C 26 21.097 0.187 -1.402 1.00 1.74 N ATOM 626 CA LEU C 26 21.505 -0.631 -0.242 1.00 2.35 C ATOM 627 C LEU C 26 22.677 -0.039 0.561 1.00 2.78 C ATOM 628 O LEU C 26 23.704 0.296 -0.065 1.00 2.85 O ATOM 629 CB LEU C 26 21.844 -2.069 -0.702 1.00 2.62 C ATOM 630 CG LEU C 26 20.866 -2.776 -1.652 1.00 2.78 C ATOM 631 CD1 LEU C 26 21.245 -4.256 -1.735 1.00 3.65 C ATOM 632 CD2 LEU C 26 19.408 -2.697 -1.205 1.00 3.64 C ATOM 0 H LEU C 26 21.743 0.110 -2.188 1.00 1.74 H new ATOM 0 HA LEU C 26 20.652 -0.642 0.437 1.00 2.35 H new ATOM 0 HB2 LEU C 26 22.819 -2.042 -1.188 1.00 2.62 H new ATOM 0 HB3 LEU C 26 21.949 -2.688 0.189 1.00 2.62 H new ATOM 0 HG LEU C 26 20.945 -2.266 -2.612 1.00 2.78 H new ATOM 0 HD11 LEU C 26 20.558 -4.770 -2.407 1.00 3.65 H new ATOM 0 HD12 LEU C 26 22.262 -4.350 -2.114 1.00 3.65 H new ATOM 0 HD13 LEU C 26 21.185 -4.703 -0.743 1.00 3.65 H new ATOM 0 HD21 LEU C 26 18.778 -3.218 -1.925 1.00 3.64 H new ATOM 0 HD22 LEU C 26 19.302 -3.164 -0.226 1.00 3.64 H new ATOM 0 HD23 LEU C 26 19.102 -1.653 -1.144 1.00 3.64 H new TER 644 LEU C 26