USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=1 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= 0.722 K(o=1.6,f=-0.62) USER MOD Set 1.2: C 15 GLN : amide:sc= 0.883 K(o=1.6,f=-0.62) USER MOD Single : A 15 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.34) USER MOD Single : B 15 GLN :FLIP amide:sc= -0.0211 F(o=-0.99!,f=-0.021) USER MOD Single : B 20 GLN : amide:sc= -0.276 K(o=-0.28,f=-4.5!) USER MOD Single : C 20 GLN : amide:sc= 0.502 K(o=0.5,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -19.861 -7.954 6.361 1.00 2.79 N ATOM 2 CA GLY A 13 -19.909 -8.155 4.896 1.00 2.14 C ATOM 3 C GLY A 13 -18.494 -8.293 4.361 1.00 1.87 C ATOM 4 O GLY A 13 -17.622 -8.542 5.189 1.00 1.98 O ATOM 0 HA2 GLY A 13 -20.488 -9.047 4.659 1.00 2.14 H new ATOM 0 HA3 GLY A 13 -20.410 -7.313 4.418 1.00 2.14 H new ATOM 8 N PRO A 14 -18.252 -8.112 3.047 1.00 1.75 N ATOM 9 CA PRO A 14 -16.903 -8.037 2.488 1.00 1.60 C ATOM 10 C PRO A 14 -16.197 -6.761 2.968 1.00 1.21 C ATOM 11 O PRO A 14 -16.834 -5.907 3.570 1.00 1.16 O ATOM 12 CB PRO A 14 -17.096 -8.058 0.967 1.00 1.90 C ATOM 13 CG PRO A 14 -18.441 -7.356 0.789 1.00 1.99 C ATOM 14 CD PRO A 14 -19.237 -7.802 2.016 1.00 1.97 C ATOM 0 HA PRO A 14 -16.268 -8.863 2.808 1.00 1.60 H new ATOM 0 HB2 PRO A 14 -16.293 -7.532 0.450 1.00 1.90 H new ATOM 0 HB3 PRO A 14 -17.115 -9.075 0.575 1.00 1.90 H new ATOM 0 HG2 PRO A 14 -18.328 -6.272 0.755 1.00 1.99 H new ATOM 0 HG3 PRO A 14 -18.931 -7.654 -0.138 1.00 1.99 H new ATOM 0 HD2 PRO A 14 -19.914 -7.015 2.348 1.00 1.97 H new ATOM 0 HD3 PRO A 14 -19.849 -8.674 1.787 1.00 1.97 H new ATOM 22 N GLN A 15 -14.892 -6.669 2.701 1.00 1.15 N ATOM 23 CA GLN A 15 -13.925 -5.652 3.141 1.00 1.00 C ATOM 24 C GLN A 15 -14.266 -4.189 2.790 1.00 0.82 C ATOM 25 O GLN A 15 -15.311 -3.882 2.224 1.00 1.16 O ATOM 26 CB GLN A 15 -12.548 -6.034 2.542 1.00 1.59 C ATOM 27 CG GLN A 15 -12.019 -7.407 2.991 1.00 1.42 C ATOM 28 CD GLN A 15 -11.722 -7.425 4.484 1.00 3.27 C ATOM 29 OE1 GLN A 15 -12.587 -7.693 5.301 1.00 4.59 O ATOM 30 NE2 GLN A 15 -10.524 -7.079 4.901 1.00 4.43 N ATOM 0 H GLN A 15 -14.439 -7.371 2.115 1.00 1.15 H new ATOM 0 HA GLN A 15 -13.937 -5.664 4.231 1.00 1.00 H new ATOM 0 HB2 GLN A 15 -12.623 -6.025 1.455 1.00 1.59 H new ATOM 0 HB3 GLN A 15 -11.821 -5.270 2.818 1.00 1.59 H new ATOM 0 HG2 GLN A 15 -12.754 -8.177 2.755 1.00 1.42 H new ATOM 0 HG3 GLN A 15 -11.113 -7.650 2.435 1.00 1.42 H new ATOM 0 HE21 GLN A 15 -9.794 -6.853 4.225 1.00 4.43 H new ATOM 0 HE22 GLN A 15 -10.324 -7.036 5.900 1.00 4.43 H new ATOM 39 N GLY A 16 -13.365 -3.268 3.145 1.00 0.73 N ATOM 40 CA GLY A 16 -13.306 -1.911 2.589 1.00 0.79 C ATOM 41 C GLY A 16 -12.393 -1.806 1.368 1.00 0.88 C ATOM 42 O GLY A 16 -11.883 -2.807 0.863 1.00 1.23 O ATOM 0 H GLY A 16 -12.641 -3.448 3.841 1.00 0.73 H new ATOM 0 HA2 GLY A 16 -14.311 -1.593 2.313 1.00 0.79 H new ATOM 0 HA3 GLY A 16 -12.955 -1.224 3.359 1.00 0.79 H new ATOM 46 N ILE A 17 -12.172 -0.579 0.890 1.00 0.94 N ATOM 47 CA ILE A 17 -11.361 -0.316 -0.314 1.00 1.12 C ATOM 48 C ILE A 17 -9.884 -0.562 0.009 1.00 1.10 C ATOM 49 O ILE A 17 -9.379 0.015 0.973 1.00 1.17 O ATOM 50 CB ILE A 17 -11.567 1.124 -0.855 1.00 1.40 C ATOM 51 CG1 ILE A 17 -13.045 1.567 -0.847 1.00 1.56 C ATOM 52 CG2 ILE A 17 -10.949 1.234 -2.263 1.00 1.88 C ATOM 53 CD1 ILE A 17 -13.275 2.995 -1.358 1.00 1.97 C ATOM 0 H ILE A 17 -12.548 0.265 1.323 1.00 0.94 H new ATOM 0 HA ILE A 17 -11.687 -0.998 -1.099 1.00 1.12 H new ATOM 0 HB ILE A 17 -11.055 1.810 -0.180 1.00 1.40 H new ATOM 0 HG12 ILE A 17 -13.623 0.876 -1.460 1.00 1.56 H new ATOM 0 HG13 ILE A 17 -13.430 1.490 0.170 1.00 1.56 H new ATOM 0 HG21 ILE A 17 -11.092 2.245 -2.645 1.00 1.88 H new ATOM 0 HG22 ILE A 17 -9.883 1.014 -2.211 1.00 1.88 H new ATOM 0 HG23 ILE A 17 -11.434 0.522 -2.930 1.00 1.88 H new ATOM 0 HD11 ILE A 17 -14.339 3.228 -1.320 1.00 1.97 H new ATOM 0 HD12 ILE A 17 -12.727 3.698 -0.731 1.00 1.97 H new ATOM 0 HD13 ILE A 17 -12.923 3.075 -2.386 1.00 1.97 H new ATOM 65 N ALA A 18 -9.185 -1.371 -0.792 1.00 1.13 N ATOM 66 CA ALA A 18 -7.747 -1.585 -0.664 1.00 1.20 C ATOM 67 C ALA A 18 -6.997 -0.246 -0.658 1.00 1.28 C ATOM 68 O ALA A 18 -7.309 0.659 -1.435 1.00 1.80 O ATOM 69 CB ALA A 18 -7.264 -2.511 -1.788 1.00 1.35 C ATOM 0 H ALA A 18 -9.609 -1.900 -1.554 1.00 1.13 H new ATOM 0 HA ALA A 18 -7.535 -2.070 0.289 1.00 1.20 H new ATOM 0 HB1 ALA A 18 -6.190 -2.670 -1.692 1.00 1.35 H new ATOM 0 HB2 ALA A 18 -7.781 -3.468 -1.718 1.00 1.35 H new ATOM 0 HB3 ALA A 18 -7.478 -2.053 -2.754 1.00 1.35 H new ATOM 75 N GLY A 19 -6.049 -0.128 0.266 1.00 0.91 N ATOM 76 CA GLY A 19 -5.337 1.102 0.591 1.00 0.93 C ATOM 77 C GLY A 19 -4.479 1.626 -0.556 1.00 0.94 C ATOM 78 O GLY A 19 -4.048 0.879 -1.436 1.00 1.27 O ATOM 0 H GLY A 19 -5.744 -0.920 0.832 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -6.060 1.868 0.874 1.00 0.93 H new ATOM 0 HA3 GLY A 19 -4.702 0.927 1.459 1.00 0.93 H new ATOM 82 N GLN A 20 -4.243 2.938 -0.543 1.00 0.97 N ATOM 83 CA GLN A 20 -3.604 3.635 -1.660 1.00 1.05 C ATOM 84 C GLN A 20 -2.129 3.232 -1.750 1.00 1.07 C ATOM 85 O GLN A 20 -1.330 3.598 -0.894 1.00 1.32 O ATOM 86 CB GLN A 20 -3.798 5.155 -1.522 1.00 1.14 C ATOM 87 CG GLN A 20 -5.277 5.583 -1.634 1.00 1.13 C ATOM 88 CD GLN A 20 -5.930 5.200 -2.969 1.00 2.18 C ATOM 89 OE1 GLN A 20 -5.267 4.968 -3.967 1.00 3.04 O ATOM 90 NE2 GLN A 20 -7.231 5.044 -3.037 1.00 2.86 N ATOM 0 H GLN A 20 -4.488 3.546 0.239 1.00 0.97 H new ATOM 0 HA GLN A 20 -4.076 3.342 -2.597 1.00 1.05 H new ATOM 0 HB2 GLN A 20 -3.402 5.481 -0.560 1.00 1.14 H new ATOM 0 HB3 GLN A 20 -3.219 5.662 -2.294 1.00 1.14 H new ATOM 0 HG2 GLN A 20 -5.841 5.127 -0.820 1.00 1.13 H new ATOM 0 HG3 GLN A 20 -5.345 6.663 -1.503 1.00 1.13 H new ATOM 0 HE21 GLN A 20 -7.810 5.231 -2.219 1.00 2.86 H new ATOM 0 HE22 GLN A 20 -7.663 4.736 -3.908 1.00 2.86 H new ATOM 99 N ARG A 21 -1.797 2.414 -2.756 1.00 1.09 N ATOM 100 CA ARG A 21 -0.565 1.638 -2.833 1.00 1.21 C ATOM 101 C ARG A 21 0.712 2.487 -2.855 1.00 0.92 C ATOM 102 O ARG A 21 0.768 3.542 -3.483 1.00 0.94 O ATOM 103 CB ARG A 21 -0.691 0.729 -4.056 1.00 1.65 C ATOM 104 CG ARG A 21 0.421 -0.318 -4.116 1.00 1.92 C ATOM 105 CD ARG A 21 -0.041 -1.542 -4.900 1.00 2.47 C ATOM 106 NE ARG A 21 -0.223 -1.291 -6.341 1.00 2.52 N ATOM 107 CZ ARG A 21 -0.654 -2.192 -7.217 1.00 3.26 C ATOM 108 NH1 ARG A 21 -1.017 -3.401 -6.836 1.00 3.87 N ATOM 109 NH2 ARG A 21 -0.726 -1.893 -8.498 1.00 4.30 N ATOM 0 H ARG A 21 -2.403 2.273 -3.564 1.00 1.09 H new ATOM 0 HA ARG A 21 -0.452 1.050 -1.922 1.00 1.21 H new ATOM 0 HB2 ARG A 21 -1.659 0.228 -4.035 1.00 1.65 H new ATOM 0 HB3 ARG A 21 -0.665 1.336 -4.961 1.00 1.65 H new ATOM 0 HG2 ARG A 21 1.307 0.110 -4.586 1.00 1.92 H new ATOM 0 HG3 ARG A 21 0.707 -0.612 -3.106 1.00 1.92 H new ATOM 0 HD2 ARG A 21 0.688 -2.342 -4.769 1.00 2.47 H new ATOM 0 HD3 ARG A 21 -0.983 -1.897 -4.481 1.00 2.47 H new ATOM 0 HE ARG A 21 -0.002 -0.359 -6.691 1.00 2.52 H new ATOM 0 HH11 ARG A 21 -0.970 -3.661 -5.851 1.00 3.87 H new ATOM 0 HH12 ARG A 21 -1.345 -4.076 -7.527 1.00 3.87 H new ATOM 0 HH21 ARG A 21 -0.450 -0.966 -8.822 1.00 4.30 H new ATOM 0 HH22 ARG A 21 -1.058 -2.589 -9.166 1.00 4.30 H new ATOM 123 N GLY A 22 1.760 1.983 -2.192 1.00 0.95 N ATOM 124 CA GLY A 22 2.975 2.724 -1.865 1.00 0.98 C ATOM 125 C GLY A 22 3.817 3.078 -3.083 1.00 1.07 C ATOM 126 O GLY A 22 4.046 2.247 -3.960 1.00 1.57 O ATOM 0 H GLY A 22 1.782 1.019 -1.860 1.00 0.95 H new ATOM 0 HA2 GLY A 22 2.702 3.641 -1.343 1.00 0.98 H new ATOM 0 HA3 GLY A 22 3.578 2.132 -1.176 1.00 0.98 H new ATOM 130 N VAL A 23 4.305 4.316 -3.090 1.00 0.94 N ATOM 131 CA VAL A 23 5.191 4.877 -4.117 1.00 1.17 C ATOM 132 C VAL A 23 6.506 4.092 -4.197 1.00 1.05 C ATOM 133 O VAL A 23 7.094 3.756 -3.170 1.00 1.09 O ATOM 134 CB VAL A 23 5.411 6.390 -3.875 1.00 1.50 C ATOM 135 CG1 VAL A 23 6.053 6.710 -2.516 1.00 2.29 C ATOM 136 CG2 VAL A 23 6.218 7.029 -5.013 1.00 3.23 C ATOM 0 H VAL A 23 4.088 4.986 -2.352 1.00 0.94 H new ATOM 0 HA VAL A 23 4.711 4.776 -5.091 1.00 1.17 H new ATOM 0 HB VAL A 23 4.413 6.829 -3.858 1.00 1.50 H new ATOM 0 HG11 VAL A 23 6.176 7.788 -2.417 1.00 2.29 H new ATOM 0 HG12 VAL A 23 5.411 6.343 -1.715 1.00 2.29 H new ATOM 0 HG13 VAL A 23 7.027 6.226 -2.451 1.00 2.29 H new ATOM 0 HG21 VAL A 23 6.354 8.091 -4.811 1.00 3.23 H new ATOM 0 HG22 VAL A 23 7.192 6.546 -5.084 1.00 3.23 H new ATOM 0 HG23 VAL A 23 5.682 6.904 -5.954 1.00 3.23 H new ATOM 146 N VAL A 24 6.928 3.790 -5.429 1.00 1.24 N ATOM 147 CA VAL A 24 8.057 2.908 -5.795 1.00 1.27 C ATOM 148 C VAL A 24 9.359 3.134 -5.009 1.00 1.10 C ATOM 149 O VAL A 24 9.609 4.202 -4.448 1.00 1.14 O ATOM 150 CB VAL A 24 8.362 2.965 -7.313 1.00 1.65 C ATOM 151 CG1 VAL A 24 7.155 2.442 -8.110 1.00 2.30 C ATOM 152 CG2 VAL A 24 8.732 4.377 -7.799 1.00 1.79 C ATOM 0 H VAL A 24 6.466 4.175 -6.253 1.00 1.24 H new ATOM 0 HA VAL A 24 7.701 1.917 -5.514 1.00 1.27 H new ATOM 0 HB VAL A 24 9.232 2.330 -7.484 1.00 1.65 H new ATOM 0 HG11 VAL A 24 7.377 2.485 -9.176 1.00 2.30 H new ATOM 0 HG12 VAL A 24 6.949 1.411 -7.824 1.00 2.30 H new ATOM 0 HG13 VAL A 24 6.282 3.059 -7.896 1.00 2.30 H new ATOM 0 HG21 VAL A 24 8.934 4.352 -8.870 1.00 1.79 H new ATOM 0 HG22 VAL A 24 7.904 5.058 -7.602 1.00 1.79 H new ATOM 0 HG23 VAL A 24 9.620 4.723 -7.270 1.00 1.79 H new ATOM 162 N GLY A 25 10.204 2.097 -4.987 1.00 1.05 N ATOM 163 CA GLY A 25 11.584 2.182 -4.514 1.00 0.99 C ATOM 164 C GLY A 25 12.499 2.974 -5.446 1.00 1.00 C ATOM 165 O GLY A 25 12.112 3.377 -6.543 1.00 1.35 O ATOM 0 H GLY A 25 9.941 1.163 -5.303 1.00 1.05 H new ATOM 0 HA2 GLY A 25 11.594 2.646 -3.528 1.00 0.99 H new ATOM 0 HA3 GLY A 25 11.982 1.174 -4.397 1.00 0.99 H new ATOM 169 N LEU A 26 13.717 3.222 -4.966 1.00 0.88 N ATOM 170 CA LEU A 26 14.719 4.073 -5.616 1.00 0.99 C ATOM 171 C LEU A 26 15.998 3.273 -5.924 1.00 0.83 C ATOM 172 O LEU A 26 16.205 2.229 -5.300 1.00 0.74 O ATOM 173 CB LEU A 26 15.027 5.280 -4.702 1.00 1.38 C ATOM 174 CG LEU A 26 13.817 6.174 -4.347 1.00 1.89 C ATOM 175 CD1 LEU A 26 14.263 7.301 -3.405 1.00 2.64 C ATOM 176 CD2 LEU A 26 13.156 6.791 -5.590 1.00 2.57 C ATOM 0 H LEU A 26 14.046 2.825 -4.086 1.00 0.88 H new ATOM 0 HA LEU A 26 14.325 4.435 -6.565 1.00 0.99 H new ATOM 0 HB2 LEU A 26 15.466 4.909 -3.776 1.00 1.38 H new ATOM 0 HB3 LEU A 26 15.782 5.898 -5.188 1.00 1.38 H new ATOM 0 HG LEU A 26 13.080 5.535 -3.860 1.00 1.89 H new ATOM 0 HD11 LEU A 26 13.407 7.929 -3.158 1.00 2.64 H new ATOM 0 HD12 LEU A 26 14.674 6.871 -2.492 1.00 2.64 H new ATOM 0 HD13 LEU A 26 15.026 7.905 -3.896 1.00 2.64 H new ATOM 0 HD21 LEU A 26 12.312 7.409 -5.284 1.00 2.57 H new ATOM 0 HD22 LEU A 26 13.883 7.406 -6.121 1.00 2.57 H new ATOM 0 HD23 LEU A 26 12.804 5.996 -6.247 1.00 2.57 H new ATOM 188 N PRO A 27 16.845 3.739 -6.861 1.00 1.08 N ATOM 189 CA PRO A 27 18.236 3.317 -6.960 1.00 1.21 C ATOM 190 C PRO A 27 19.067 4.005 -5.868 1.00 1.34 C ATOM 191 O PRO A 27 18.515 4.657 -4.975 1.00 1.49 O ATOM 192 CB PRO A 27 18.659 3.750 -8.371 1.00 1.65 C ATOM 193 CG PRO A 27 17.905 5.065 -8.546 1.00 1.83 C ATOM 194 CD PRO A 27 16.579 4.794 -7.834 1.00 1.47 C ATOM 0 HA PRO A 27 18.381 2.247 -6.813 1.00 1.21 H new ATOM 0 HB2 PRO A 27 19.738 3.886 -8.449 1.00 1.65 H new ATOM 0 HB3 PRO A 27 18.375 3.015 -9.124 1.00 1.65 H new ATOM 0 HG2 PRO A 27 18.441 5.901 -8.097 1.00 1.83 H new ATOM 0 HG3 PRO A 27 17.757 5.309 -9.598 1.00 1.83 H new ATOM 0 HD2 PRO A 27 16.211 5.694 -7.341 1.00 1.47 H new ATOM 0 HD3 PRO A 27 15.813 4.484 -8.544 1.00 1.47 H new ATOM 202 N GLY A 28 20.394 3.881 -5.971 1.00 1.55 N ATOM 203 CA GLY A 28 21.323 4.860 -5.382 1.00 2.03 C ATOM 204 C GLY A 28 21.210 6.252 -6.010 1.00 2.68 C ATOM 205 O GLY A 28 21.113 6.325 -7.255 1.00 3.00 O ATOM 206 OXT GLY A 28 21.238 7.229 -5.230 1.00 3.14 O ATOM 0 H GLY A 28 20.853 3.111 -6.458 1.00 1.55 H new ATOM 0 HA2 GLY A 28 21.131 4.935 -4.312 1.00 2.03 H new ATOM 0 HA3 GLY A 28 22.344 4.498 -5.498 1.00 2.03 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -19.882 -2.553 8.626 1.00 2.01 N ATOM 212 CA PRO B 12 -20.261 -2.671 7.200 1.00 1.71 C ATOM 213 C PRO B 12 -19.578 -3.888 6.536 1.00 1.49 C ATOM 214 O PRO B 12 -19.832 -5.023 6.952 1.00 1.62 O ATOM 215 CB PRO B 12 -19.942 -1.280 6.625 1.00 1.90 C ATOM 216 CG PRO B 12 -20.235 -0.318 7.788 1.00 2.18 C ATOM 217 CD PRO B 12 -20.431 -1.235 8.997 1.00 2.17 C ATOM 0 HA PRO B 12 -21.311 -2.899 7.014 1.00 1.71 H new ATOM 0 HB2 PRO B 12 -18.903 -1.211 6.302 1.00 1.90 H new ATOM 0 HB3 PRO B 12 -20.561 -1.056 5.756 1.00 1.90 H new ATOM 0 HG2 PRO B 12 -19.411 0.378 7.946 1.00 2.18 H new ATOM 0 HG3 PRO B 12 -21.125 0.281 7.594 1.00 2.18 H new ATOM 0 HD2 PRO B 12 -19.919 -0.835 9.872 1.00 2.17 H new ATOM 0 HD3 PRO B 12 -21.487 -1.315 9.254 1.00 2.17 H new ATOM 225 N GLY B 13 -18.609 -3.681 5.641 1.00 1.27 N ATOM 226 CA GLY B 13 -17.292 -4.295 5.854 1.00 0.95 C ATOM 227 C GLY B 13 -16.607 -3.797 7.140 1.00 0.98 C ATOM 228 O GLY B 13 -17.123 -2.866 7.772 1.00 1.28 O ATOM 0 H GLY B 13 -18.700 -3.118 4.795 1.00 1.27 H new ATOM 0 HA2 GLY B 13 -17.404 -5.378 5.903 1.00 0.95 H new ATOM 0 HA3 GLY B 13 -16.652 -4.079 4.999 1.00 0.95 H new ATOM 232 N PRO B 14 -15.480 -4.413 7.535 1.00 0.97 N ATOM 233 CA PRO B 14 -14.623 -3.932 8.613 1.00 1.25 C ATOM 234 C PRO B 14 -13.787 -2.728 8.157 1.00 1.35 C ATOM 235 O PRO B 14 -13.890 -1.663 8.752 1.00 2.70 O ATOM 236 CB PRO B 14 -13.754 -5.138 8.995 1.00 1.46 C ATOM 237 CG PRO B 14 -13.675 -5.968 7.710 1.00 1.29 C ATOM 238 CD PRO B 14 -15.021 -5.699 7.037 1.00 1.03 C ATOM 0 HA PRO B 14 -15.193 -3.572 9.470 1.00 1.25 H new ATOM 0 HB2 PRO B 14 -12.764 -4.826 9.329 1.00 1.46 H new ATOM 0 HB3 PRO B 14 -14.200 -5.708 9.810 1.00 1.46 H new ATOM 0 HG2 PRO B 14 -12.841 -5.657 7.081 1.00 1.29 H new ATOM 0 HG3 PRO B 14 -13.536 -7.028 7.923 1.00 1.29 H new ATOM 0 HD2 PRO B 14 -14.916 -5.680 5.952 1.00 1.03 H new ATOM 0 HD3 PRO B 14 -15.738 -6.485 7.274 1.00 1.03 H new ATOM 246 N GLN B 15 -12.984 -2.893 7.099 1.00 1.21 N ATOM 247 CA GLN B 15 -11.876 -2.025 6.673 1.00 0.98 C ATOM 248 C GLN B 15 -11.191 -2.697 5.471 1.00 0.85 C ATOM 249 O GLN B 15 -11.230 -3.924 5.352 1.00 1.14 O ATOM 250 CB GLN B 15 -10.941 -1.748 7.881 1.00 1.22 C ATOM 251 CG GLN B 15 -9.441 -1.505 7.615 1.00 1.56 C ATOM 252 CD GLN B 15 -8.574 -2.764 7.751 1.00 3.20 C ATOM 253 OE1 GLN B 15 -8.962 -3.923 7.257 1.00 4.16 O flip ATOM 254 NE2 GLN B 15 -7.525 -2.749 8.371 1.00 4.43 N flip ATOM 0 H GLN B 15 -13.098 -3.691 6.474 1.00 1.21 H new ATOM 0 HA GLN B 15 -12.216 -1.044 6.342 1.00 0.98 H new ATOM 0 HB2 GLN B 15 -11.329 -0.876 8.406 1.00 1.22 H new ATOM 0 HB3 GLN B 15 -11.023 -2.594 8.564 1.00 1.22 H new ATOM 0 HG2 GLN B 15 -9.321 -1.100 6.610 1.00 1.56 H new ATOM 0 HG3 GLN B 15 -9.077 -0.748 8.310 1.00 1.56 H new ATOM 0 HE21 GLN B 15 -7.182 -1.876 8.773 1.00 4.43 H new ATOM 0 HE22 GLN B 15 -6.990 -3.609 8.488 1.00 4.43 H new ATOM 263 N GLY B 16 -10.568 -1.926 4.577 1.00 0.76 N ATOM 264 CA GLY B 16 -9.787 -2.449 3.452 1.00 0.75 C ATOM 265 C GLY B 16 -8.379 -2.875 3.860 1.00 0.79 C ATOM 266 O GLY B 16 -7.812 -2.358 4.818 1.00 0.91 O ATOM 0 H GLY B 16 -10.592 -0.907 4.614 1.00 0.76 H new ATOM 0 HA2 GLY B 16 -10.309 -3.302 3.018 1.00 0.75 H new ATOM 0 HA3 GLY B 16 -9.721 -1.687 2.675 1.00 0.75 H new ATOM 270 N ILE B 17 -7.791 -3.814 3.118 1.00 0.95 N ATOM 271 CA ILE B 17 -6.388 -4.215 3.315 1.00 1.14 C ATOM 272 C ILE B 17 -5.482 -3.041 2.921 1.00 1.08 C ATOM 273 O ILE B 17 -5.730 -2.396 1.906 1.00 1.07 O ATOM 274 CB ILE B 17 -6.041 -5.505 2.522 1.00 1.47 C ATOM 275 CG1 ILE B 17 -6.936 -6.720 2.877 1.00 2.13 C ATOM 276 CG2 ILE B 17 -4.580 -5.913 2.796 1.00 2.21 C ATOM 277 CD1 ILE B 17 -8.295 -6.763 2.166 1.00 2.69 C ATOM 0 H ILE B 17 -8.265 -4.317 2.368 1.00 0.95 H new ATOM 0 HA ILE B 17 -6.226 -4.456 4.365 1.00 1.14 H new ATOM 0 HB ILE B 17 -6.209 -5.256 1.474 1.00 1.47 H new ATOM 0 HG12 ILE B 17 -6.391 -7.634 2.639 1.00 2.13 H new ATOM 0 HG13 ILE B 17 -7.107 -6.722 3.953 1.00 2.13 H new ATOM 0 HG21 ILE B 17 -4.344 -6.818 2.237 1.00 2.21 H new ATOM 0 HG22 ILE B 17 -3.913 -5.109 2.484 1.00 2.21 H new ATOM 0 HG23 ILE B 17 -4.448 -6.100 3.862 1.00 2.21 H new ATOM 0 HD11 ILE B 17 -8.843 -7.650 2.483 1.00 2.69 H new ATOM 0 HD12 ILE B 17 -8.868 -5.872 2.422 1.00 2.69 H new ATOM 0 HD13 ILE B 17 -8.140 -6.798 1.088 1.00 2.69 H new ATOM 289 N ALA B 18 -4.456 -2.743 3.717 1.00 1.22 N ATOM 290 CA ALA B 18 -3.539 -1.636 3.451 1.00 1.24 C ATOM 291 C ALA B 18 -2.687 -1.842 2.183 1.00 1.20 C ATOM 292 O ALA B 18 -2.365 -2.967 1.795 1.00 1.31 O ATOM 293 CB ALA B 18 -2.660 -1.426 4.689 1.00 1.52 C ATOM 0 H ALA B 18 -4.237 -3.264 4.566 1.00 1.22 H new ATOM 0 HA ALA B 18 -4.131 -0.742 3.253 1.00 1.24 H new ATOM 0 HB1 ALA B 18 -1.968 -0.603 4.509 1.00 1.52 H new ATOM 0 HB2 ALA B 18 -3.290 -1.190 5.547 1.00 1.52 H new ATOM 0 HB3 ALA B 18 -2.096 -2.336 4.893 1.00 1.52 H new ATOM 299 N GLY B 19 -2.254 -0.736 1.576 1.00 1.13 N ATOM 300 CA GLY B 19 -1.311 -0.753 0.454 1.00 1.17 C ATOM 301 C GLY B 19 0.070 -1.247 0.895 1.00 1.28 C ATOM 302 O GLY B 19 0.548 -0.902 1.975 1.00 1.63 O ATOM 0 H GLY B 19 -2.548 0.202 1.849 1.00 1.13 H new ATOM 0 HA2 GLY B 19 -1.695 -1.398 -0.337 1.00 1.17 H new ATOM 0 HA3 GLY B 19 -1.224 0.249 0.034 1.00 1.17 H new ATOM 306 N GLN B 20 0.757 -2.031 0.060 1.00 1.35 N ATOM 307 CA GLN B 20 2.140 -2.436 0.352 1.00 1.61 C ATOM 308 C GLN B 20 3.158 -1.342 -0.020 1.00 1.50 C ATOM 309 O GLN B 20 2.843 -0.400 -0.750 1.00 1.51 O ATOM 310 CB GLN B 20 2.494 -3.804 -0.266 1.00 2.17 C ATOM 311 CG GLN B 20 2.368 -3.900 -1.795 1.00 2.15 C ATOM 312 CD GLN B 20 0.937 -4.212 -2.217 1.00 2.24 C ATOM 313 OE1 GLN B 20 0.150 -3.333 -2.525 1.00 2.80 O ATOM 314 NE2 GLN B 20 0.517 -5.456 -2.189 1.00 2.85 N ATOM 0 H GLN B 20 0.385 -2.397 -0.817 1.00 1.35 H new ATOM 0 HA GLN B 20 2.204 -2.563 1.433 1.00 1.61 H new ATOM 0 HB2 GLN B 20 3.518 -4.053 0.012 1.00 2.17 H new ATOM 0 HB3 GLN B 20 1.850 -4.561 0.181 1.00 2.17 H new ATOM 0 HG2 GLN B 20 2.686 -2.961 -2.247 1.00 2.15 H new ATOM 0 HG3 GLN B 20 3.036 -4.676 -2.169 1.00 2.15 H new ATOM 0 HE21 GLN B 20 1.160 -6.206 -1.934 1.00 2.85 H new ATOM 0 HE22 GLN B 20 -0.452 -5.672 -2.422 1.00 2.85 H new ATOM 323 N ARG B 21 4.392 -1.479 0.485 1.00 1.58 N ATOM 324 CA ARG B 21 5.548 -0.649 0.159 1.00 1.60 C ATOM 325 C ARG B 21 5.961 -0.765 -1.319 1.00 1.60 C ATOM 326 O ARG B 21 5.887 -1.848 -1.896 1.00 1.73 O ATOM 327 CB ARG B 21 6.681 -1.083 1.104 1.00 1.79 C ATOM 328 CG ARG B 21 7.865 -0.116 1.115 1.00 2.24 C ATOM 329 CD ARG B 21 8.515 -0.036 2.498 1.00 2.72 C ATOM 330 NE ARG B 21 9.254 -1.258 2.858 1.00 3.19 N ATOM 331 CZ ARG B 21 9.277 -1.861 4.043 1.00 3.70 C ATOM 332 NH1 ARG B 21 8.516 -1.511 5.061 1.00 3.92 N ATOM 333 NH2 ARG B 21 10.100 -2.871 4.222 1.00 4.69 N ATOM 0 H ARG B 21 4.616 -2.207 1.163 1.00 1.58 H new ATOM 0 HA ARG B 21 5.305 0.404 0.298 1.00 1.60 H new ATOM 0 HB2 ARG B 21 6.286 -1.174 2.116 1.00 1.79 H new ATOM 0 HB3 ARG B 21 7.032 -2.072 0.809 1.00 1.79 H new ATOM 0 HG2 ARG B 21 8.605 -0.438 0.383 1.00 2.24 H new ATOM 0 HG3 ARG B 21 7.528 0.876 0.813 1.00 2.24 H new ATOM 0 HD2 ARG B 21 9.196 0.815 2.525 1.00 2.72 H new ATOM 0 HD3 ARG B 21 7.744 0.149 3.246 1.00 2.72 H new ATOM 0 HE ARG B 21 9.808 -1.689 2.118 1.00 3.19 H new ATOM 0 HH11 ARG B 21 7.861 -0.735 4.965 1.00 3.92 H new ATOM 0 HH12 ARG B 21 8.583 -2.016 5.945 1.00 3.92 H new ATOM 0 HH21 ARG B 21 10.705 -3.178 3.460 1.00 4.69 H new ATOM 0 HH22 ARG B 21 10.134 -3.348 5.123 1.00 4.69 H new ATOM 347 N GLY B 22 6.458 0.332 -1.901 1.00 1.61 N ATOM 348 CA GLY B 22 6.897 0.386 -3.301 1.00 1.75 C ATOM 349 C GLY B 22 8.171 -0.408 -3.614 1.00 1.69 C ATOM 350 O GLY B 22 8.994 -0.681 -2.734 1.00 2.25 O ATOM 0 H GLY B 22 6.568 1.218 -1.408 1.00 1.61 H new ATOM 0 HA2 GLY B 22 6.091 0.014 -3.933 1.00 1.75 H new ATOM 0 HA3 GLY B 22 7.061 1.428 -3.574 1.00 1.75 H new ATOM 354 N VAL B 23 8.330 -0.753 -4.894 1.00 1.51 N ATOM 355 CA VAL B 23 9.284 -1.769 -5.372 1.00 1.68 C ATOM 356 C VAL B 23 10.660 -1.222 -5.761 1.00 1.21 C ATOM 357 O VAL B 23 10.768 -0.215 -6.450 1.00 1.54 O ATOM 358 CB VAL B 23 8.694 -2.624 -6.516 1.00 2.63 C ATOM 359 CG1 VAL B 23 7.558 -3.511 -5.979 1.00 3.99 C ATOM 360 CG2 VAL B 23 8.166 -1.786 -7.696 1.00 2.56 C ATOM 0 H VAL B 23 7.790 -0.327 -5.647 1.00 1.51 H new ATOM 0 HA VAL B 23 9.453 -2.408 -4.505 1.00 1.68 H new ATOM 0 HB VAL B 23 9.514 -3.234 -6.895 1.00 2.63 H new ATOM 0 HG11 VAL B 23 7.148 -4.110 -6.792 1.00 3.99 H new ATOM 0 HG12 VAL B 23 7.947 -4.170 -5.203 1.00 3.99 H new ATOM 0 HG13 VAL B 23 6.772 -2.882 -5.560 1.00 3.99 H new ATOM 0 HG21 VAL B 23 7.766 -2.449 -8.463 1.00 2.56 H new ATOM 0 HG22 VAL B 23 7.378 -1.120 -7.345 1.00 2.56 H new ATOM 0 HG23 VAL B 23 8.980 -1.195 -8.116 1.00 2.56 H new ATOM 370 N VAL B 24 11.690 -1.914 -5.270 1.00 1.16 N ATOM 371 CA VAL B 24 13.104 -1.507 -5.210 1.00 1.09 C ATOM 372 C VAL B 24 13.733 -1.127 -6.561 1.00 1.16 C ATOM 373 O VAL B 24 13.349 -1.662 -7.600 1.00 1.30 O ATOM 374 CB VAL B 24 13.925 -2.611 -4.500 1.00 1.51 C ATOM 375 CG1 VAL B 24 14.059 -3.905 -5.320 1.00 3.12 C ATOM 376 CG2 VAL B 24 15.305 -2.133 -4.028 1.00 2.82 C ATOM 0 H VAL B 24 11.552 -2.843 -4.873 1.00 1.16 H new ATOM 0 HA VAL B 24 13.130 -0.581 -4.636 1.00 1.09 H new ATOM 0 HB VAL B 24 13.335 -2.848 -3.615 1.00 1.51 H new ATOM 0 HG11 VAL B 24 14.646 -4.632 -4.759 1.00 3.12 H new ATOM 0 HG12 VAL B 24 13.068 -4.314 -5.518 1.00 3.12 H new ATOM 0 HG13 VAL B 24 14.557 -3.687 -6.265 1.00 3.12 H new ATOM 0 HG21 VAL B 24 15.827 -2.955 -3.539 1.00 2.82 H new ATOM 0 HG22 VAL B 24 15.885 -1.793 -4.886 1.00 2.82 H new ATOM 0 HG23 VAL B 24 15.184 -1.310 -3.323 1.00 2.82 H new ATOM 386 N GLY B 25 14.723 -0.224 -6.514 1.00 1.42 N ATOM 387 CA GLY B 25 15.644 0.045 -7.618 1.00 1.75 C ATOM 388 C GLY B 25 16.814 -0.938 -7.613 1.00 1.79 C ATOM 389 O GLY B 25 16.598 -2.144 -7.717 1.00 2.12 O ATOM 0 H GLY B 25 14.906 0.349 -5.690 1.00 1.42 H new ATOM 0 HA2 GLY B 25 15.110 -0.026 -8.566 1.00 1.75 H new ATOM 0 HA3 GLY B 25 16.022 1.064 -7.540 1.00 1.75 H new ATOM 393 N LEU B 26 18.047 -0.431 -7.542 1.00 1.60 N ATOM 394 CA LEU B 26 19.267 -1.150 -7.910 1.00 1.82 C ATOM 395 C LEU B 26 20.539 -0.377 -7.503 1.00 1.67 C ATOM 396 O LEU B 26 20.474 0.853 -7.365 1.00 1.53 O ATOM 397 CB LEU B 26 19.279 -1.491 -9.425 1.00 2.25 C ATOM 398 CG LEU B 26 19.395 -0.302 -10.413 1.00 2.40 C ATOM 399 CD1 LEU B 26 19.866 -0.821 -11.781 1.00 3.31 C ATOM 400 CD2 LEU B 26 18.061 0.433 -10.633 1.00 2.30 C ATOM 0 H LEU B 26 18.228 0.519 -7.217 1.00 1.60 H new ATOM 0 HA LEU B 26 19.269 -2.086 -7.352 1.00 1.82 H new ATOM 0 HB2 LEU B 26 20.111 -2.170 -9.613 1.00 2.25 H new ATOM 0 HB3 LEU B 26 18.364 -2.036 -9.657 1.00 2.25 H new ATOM 0 HG LEU B 26 20.104 0.398 -9.971 1.00 2.40 H new ATOM 0 HD11 LEU B 26 19.948 0.013 -12.478 1.00 3.31 H new ATOM 0 HD12 LEU B 26 20.839 -1.301 -11.673 1.00 3.31 H new ATOM 0 HD13 LEU B 26 19.145 -1.544 -12.164 1.00 3.31 H new ATOM 0 HD21 LEU B 26 18.209 1.254 -11.334 1.00 2.30 H new ATOM 0 HD22 LEU B 26 17.325 -0.262 -11.038 1.00 2.30 H new ATOM 0 HD23 LEU B 26 17.702 0.828 -9.683 1.00 2.30 H new ATOM 412 N PRO B 27 21.672 -1.087 -7.333 1.00 1.86 N ATOM 413 CA PRO B 27 23.014 -0.513 -7.384 1.00 1.93 C ATOM 414 C PRO B 27 23.549 -0.429 -8.838 1.00 2.32 C ATOM 415 O PRO B 27 22.834 -0.882 -9.765 1.00 2.57 O ATOM 416 CB PRO B 27 23.848 -1.481 -6.542 1.00 2.07 C ATOM 417 CG PRO B 27 23.273 -2.835 -6.960 1.00 2.35 C ATOM 418 CD PRO B 27 21.793 -2.535 -7.217 1.00 2.20 C ATOM 0 HA PRO B 27 23.045 0.511 -7.013 1.00 1.93 H new ATOM 0 HB2 PRO B 27 24.912 -1.403 -6.764 1.00 2.07 H new ATOM 0 HB3 PRO B 27 23.731 -1.299 -5.474 1.00 2.07 H new ATOM 0 HG2 PRO B 27 23.765 -3.221 -7.853 1.00 2.35 H new ATOM 0 HG3 PRO B 27 23.400 -3.583 -6.178 1.00 2.35 H new ATOM 0 HD2 PRO B 27 21.451 -3.026 -8.128 1.00 2.20 H new ATOM 0 HD3 PRO B 27 21.175 -2.911 -6.402 1.00 2.20 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -23.063 -1.306 2.813 1.00 2.51 N ATOM 428 CA PRO C 11 -21.865 -0.947 2.007 1.00 2.27 C ATOM 429 C PRO C 11 -20.616 -1.736 2.462 1.00 1.86 C ATOM 430 O PRO C 11 -20.656 -2.348 3.542 1.00 1.80 O ATOM 431 CB PRO C 11 -21.659 0.572 2.153 1.00 2.43 C ATOM 432 CG PRO C 11 -22.308 0.895 3.497 1.00 2.56 C ATOM 433 CD PRO C 11 -23.495 -0.064 3.495 1.00 2.73 C ATOM 0 HA PRO C 11 -22.019 -1.211 0.961 1.00 2.27 H new ATOM 0 HB2 PRO C 11 -20.601 0.836 2.145 1.00 2.43 H new ATOM 0 HB3 PRO C 11 -22.131 1.121 1.338 1.00 2.43 H new ATOM 0 HG2 PRO C 11 -21.633 0.712 4.334 1.00 2.56 H new ATOM 0 HG3 PRO C 11 -22.622 1.937 3.562 1.00 2.56 H new ATOM 0 HD2 PRO C 11 -23.816 -0.278 4.514 1.00 2.73 H new ATOM 0 HD3 PRO C 11 -24.346 0.380 2.979 1.00 2.73 H new ATOM 443 N PRO C 12 -19.527 -1.692 1.666 1.00 1.70 N ATOM 444 CA PRO C 12 -18.164 -2.051 2.066 1.00 1.52 C ATOM 445 C PRO C 12 -17.703 -1.365 3.362 1.00 1.26 C ATOM 446 O PRO C 12 -18.419 -0.549 3.944 1.00 1.54 O ATOM 447 CB PRO C 12 -17.284 -1.624 0.881 1.00 1.73 C ATOM 448 CG PRO C 12 -18.218 -1.765 -0.313 1.00 1.87 C ATOM 449 CD PRO C 12 -19.530 -1.259 0.272 1.00 1.87 C ATOM 0 HA PRO C 12 -18.101 -3.116 2.287 1.00 1.52 H new ATOM 0 HB2 PRO C 12 -16.926 -0.601 0.993 1.00 1.73 H new ATOM 0 HB3 PRO C 12 -16.405 -2.261 0.782 1.00 1.73 H new ATOM 0 HG2 PRO C 12 -17.890 -1.168 -1.164 1.00 1.87 H new ATOM 0 HG3 PRO C 12 -18.292 -2.797 -0.657 1.00 1.87 H new ATOM 0 HD2 PRO C 12 -19.600 -0.174 0.198 1.00 1.87 H new ATOM 0 HD3 PRO C 12 -20.384 -1.671 -0.265 1.00 1.87 H new ATOM 457 N GLY C 13 -16.489 -1.692 3.809 1.00 0.92 N ATOM 458 CA GLY C 13 -15.787 -0.954 4.868 1.00 0.95 C ATOM 459 C GLY C 13 -15.110 0.329 4.347 1.00 0.83 C ATOM 460 O GLY C 13 -15.157 0.611 3.147 1.00 0.91 O ATOM 0 H GLY C 13 -15.958 -2.483 3.445 1.00 0.92 H new ATOM 0 HA2 GLY C 13 -16.495 -0.693 5.655 1.00 0.95 H new ATOM 0 HA3 GLY C 13 -15.034 -1.601 5.319 1.00 0.95 H new ATOM 464 N PRO C 14 -14.455 1.102 5.232 1.00 0.95 N ATOM 465 CA PRO C 14 -13.631 2.240 4.845 1.00 1.16 C ATOM 466 C PRO C 14 -12.344 1.791 4.141 1.00 1.33 C ATOM 467 O PRO C 14 -11.865 0.675 4.339 1.00 2.49 O ATOM 468 CB PRO C 14 -13.321 2.976 6.155 1.00 1.47 C ATOM 469 CG PRO C 14 -13.328 1.853 7.191 1.00 1.45 C ATOM 470 CD PRO C 14 -14.430 0.929 6.676 1.00 1.17 C ATOM 0 HA PRO C 14 -14.145 2.882 4.130 1.00 1.16 H new ATOM 0 HB2 PRO C 14 -12.356 3.482 6.115 1.00 1.47 H new ATOM 0 HB3 PRO C 14 -14.070 3.735 6.378 1.00 1.47 H new ATOM 0 HG2 PRO C 14 -12.365 1.345 7.244 1.00 1.45 H new ATOM 0 HG3 PRO C 14 -13.547 2.226 8.191 1.00 1.45 H new ATOM 0 HD2 PRO C 14 -14.225 -0.108 6.941 1.00 1.17 H new ATOM 0 HD3 PRO C 14 -15.393 1.187 7.117 1.00 1.17 H new ATOM 478 N GLN C 15 -11.782 2.702 3.344 1.00 0.88 N ATOM 479 CA GLN C 15 -10.428 2.698 2.805 1.00 0.79 C ATOM 480 C GLN C 15 -9.378 2.200 3.816 1.00 0.86 C ATOM 481 O GLN C 15 -9.254 2.742 4.912 1.00 1.40 O ATOM 482 CB GLN C 15 -10.151 4.154 2.374 1.00 0.89 C ATOM 483 CG GLN C 15 -8.780 4.437 1.746 1.00 0.87 C ATOM 484 CD GLN C 15 -8.671 3.971 0.304 1.00 0.94 C ATOM 485 OE1 GLN C 15 -8.658 4.759 -0.627 1.00 1.29 O ATOM 486 NE2 GLN C 15 -8.626 2.688 0.048 1.00 0.90 N ATOM 0 H GLN C 15 -12.305 3.523 3.038 1.00 0.88 H new ATOM 0 HA GLN C 15 -10.352 2.002 1.970 1.00 0.79 H new ATOM 0 HB2 GLN C 15 -10.920 4.450 1.660 1.00 0.89 H new ATOM 0 HB3 GLN C 15 -10.264 4.795 3.248 1.00 0.89 H new ATOM 0 HG2 GLN C 15 -8.582 5.508 1.790 1.00 0.87 H new ATOM 0 HG3 GLN C 15 -8.008 3.946 2.339 1.00 0.87 H new ATOM 0 HE21 GLN C 15 -8.636 2.014 0.814 1.00 0.90 H new ATOM 0 HE22 GLN C 15 -8.581 2.362 -0.917 1.00 0.90 H new ATOM 495 N GLY C 16 -8.589 1.196 3.411 1.00 0.75 N ATOM 496 CA GLY C 16 -7.406 0.722 4.131 1.00 0.82 C ATOM 497 C GLY C 16 -6.245 1.715 4.075 1.00 0.84 C ATOM 498 O GLY C 16 -6.247 2.669 3.300 1.00 0.89 O ATOM 0 H GLY C 16 -8.763 0.679 2.549 1.00 0.75 H new ATOM 0 HA2 GLY C 16 -7.670 0.536 5.172 1.00 0.82 H new ATOM 0 HA3 GLY C 16 -7.085 -0.230 3.708 1.00 0.82 H new ATOM 502 N ILE C 17 -5.214 1.488 4.889 1.00 0.90 N ATOM 503 CA ILE C 17 -4.106 2.447 5.055 1.00 1.01 C ATOM 504 C ILE C 17 -3.280 2.555 3.761 1.00 0.93 C ATOM 505 O ILE C 17 -3.074 1.559 3.070 1.00 0.89 O ATOM 506 CB ILE C 17 -3.226 2.098 6.286 1.00 1.20 C ATOM 507 CG1 ILE C 17 -4.086 1.835 7.550 1.00 1.30 C ATOM 508 CG2 ILE C 17 -2.223 3.239 6.544 1.00 1.45 C ATOM 509 CD1 ILE C 17 -3.286 1.412 8.789 1.00 2.33 C ATOM 0 H ILE C 17 -5.117 0.642 5.451 1.00 0.90 H new ATOM 0 HA ILE C 17 -4.536 3.429 5.251 1.00 1.01 H new ATOM 0 HB ILE C 17 -2.683 1.179 6.067 1.00 1.20 H new ATOM 0 HG12 ILE C 17 -4.647 2.739 7.787 1.00 1.30 H new ATOM 0 HG13 ILE C 17 -4.816 1.058 7.322 1.00 1.30 H new ATOM 0 HG21 ILE C 17 -1.606 2.993 7.408 1.00 1.45 H new ATOM 0 HG22 ILE C 17 -1.586 3.369 5.669 1.00 1.45 H new ATOM 0 HG23 ILE C 17 -2.766 4.164 6.738 1.00 1.45 H new ATOM 0 HD11 ILE C 17 -3.967 1.250 9.624 1.00 2.33 H new ATOM 0 HD12 ILE C 17 -2.747 0.489 8.576 1.00 2.33 H new ATOM 0 HD13 ILE C 17 -2.575 2.196 9.048 1.00 2.33 H new ATOM 521 N ALA C 18 -2.796 3.753 3.427 1.00 0.97 N ATOM 522 CA ALA C 18 -1.865 3.950 2.314 1.00 0.94 C ATOM 523 C ALA C 18 -0.540 3.177 2.495 1.00 0.90 C ATOM 524 O ALA C 18 -0.072 2.961 3.615 1.00 0.95 O ATOM 525 CB ALA C 18 -1.627 5.454 2.130 1.00 1.08 C ATOM 0 H ALA C 18 -3.038 4.613 3.920 1.00 0.97 H new ATOM 0 HA ALA C 18 -2.315 3.538 1.411 1.00 0.94 H new ATOM 0 HB1 ALA C 18 -0.935 5.614 1.303 1.00 1.08 H new ATOM 0 HB2 ALA C 18 -2.574 5.948 1.912 1.00 1.08 H new ATOM 0 HB3 ALA C 18 -1.203 5.870 3.044 1.00 1.08 H new ATOM 531 N GLY C 19 0.090 2.812 1.376 1.00 0.89 N ATOM 532 CA GLY C 19 1.369 2.102 1.335 1.00 0.90 C ATOM 533 C GLY C 19 2.579 3.015 1.520 1.00 0.85 C ATOM 534 O GLY C 19 2.497 4.241 1.504 1.00 1.12 O ATOM 0 H GLY C 19 -0.286 3.008 0.448 1.00 0.89 H new ATOM 0 HA2 GLY C 19 1.377 1.339 2.114 1.00 0.90 H new ATOM 0 HA3 GLY C 19 1.457 1.584 0.380 1.00 0.90 H new ATOM 538 N GLN C 20 3.744 2.402 1.705 1.00 0.81 N ATOM 539 CA GLN C 20 4.974 3.087 2.107 1.00 0.91 C ATOM 540 C GLN C 20 5.850 3.438 0.899 1.00 0.80 C ATOM 541 O GLN C 20 5.835 2.722 -0.105 1.00 0.82 O ATOM 542 CB GLN C 20 5.740 2.191 3.077 1.00 1.31 C ATOM 543 CG GLN C 20 5.128 2.311 4.475 1.00 1.62 C ATOM 544 CD GLN C 20 5.456 1.115 5.346 1.00 2.91 C ATOM 545 OE1 GLN C 20 6.473 0.441 5.214 1.00 3.88 O ATOM 546 NE2 GLN C 20 4.564 0.768 6.236 1.00 3.53 N ATOM 0 H GLN C 20 3.865 1.397 1.578 1.00 0.81 H new ATOM 0 HA GLN C 20 4.709 4.026 2.593 1.00 0.91 H new ATOM 0 HB2 GLN C 20 5.702 1.155 2.739 1.00 1.31 H new ATOM 0 HB3 GLN C 20 6.791 2.479 3.102 1.00 1.31 H new ATOM 0 HG2 GLN C 20 5.495 3.219 4.954 1.00 1.62 H new ATOM 0 HG3 GLN C 20 4.046 2.410 4.389 1.00 1.62 H new ATOM 0 HE21 GLN C 20 3.716 1.323 6.352 1.00 3.53 H new ATOM 0 HE22 GLN C 20 4.716 -0.058 6.815 1.00 3.53 H new ATOM 555 N ARG C 21 6.690 4.476 1.020 1.00 0.97 N ATOM 556 CA ARG C 21 7.736 4.758 0.050 1.00 1.09 C ATOM 557 C ARG C 21 8.725 3.593 0.024 1.00 1.11 C ATOM 558 O ARG C 21 9.142 3.095 1.073 1.00 1.29 O ATOM 559 CB ARG C 21 8.370 6.120 0.380 1.00 1.43 C ATOM 560 CG ARG C 21 9.457 6.557 -0.612 1.00 1.73 C ATOM 561 CD ARG C 21 10.854 6.031 -0.269 1.00 1.36 C ATOM 562 NE ARG C 21 11.424 6.687 0.922 1.00 2.64 N ATOM 563 CZ ARG C 21 12.194 6.122 1.847 1.00 3.71 C ATOM 564 NH1 ARG C 21 12.523 4.846 1.815 1.00 4.15 N ATOM 565 NH2 ARG C 21 12.648 6.856 2.844 1.00 5.08 N ATOM 0 H ARG C 21 6.656 5.138 1.795 1.00 0.97 H new ATOM 0 HA ARG C 21 7.338 4.841 -0.961 1.00 1.09 H new ATOM 0 HB2 ARG C 21 7.587 6.878 0.403 1.00 1.43 H new ATOM 0 HB3 ARG C 21 8.801 6.076 1.380 1.00 1.43 H new ATOM 0 HG2 ARG C 21 9.184 6.214 -1.610 1.00 1.73 H new ATOM 0 HG3 ARG C 21 9.487 7.646 -0.647 1.00 1.73 H new ATOM 0 HD2 ARG C 21 10.803 4.956 -0.099 1.00 1.36 H new ATOM 0 HD3 ARG C 21 11.517 6.188 -1.120 1.00 1.36 H new ATOM 0 HE ARG C 21 11.205 7.675 1.049 1.00 2.64 H new ATOM 0 HH11 ARG C 21 12.184 4.251 1.059 1.00 4.15 H new ATOM 0 HH12 ARG C 21 13.117 4.454 2.546 1.00 4.15 H new ATOM 0 HH21 ARG C 21 12.408 7.846 2.899 1.00 5.08 H new ATOM 0 HH22 ARG C 21 13.240 6.434 3.560 1.00 5.08 H new ATOM 579 N GLY C 22 9.104 3.169 -1.180 1.00 1.06 N ATOM 580 CA GLY C 22 9.790 1.905 -1.423 1.00 1.00 C ATOM 581 C GLY C 22 11.202 1.785 -0.857 1.00 0.89 C ATOM 582 O GLY C 22 11.795 2.739 -0.346 1.00 1.00 O ATOM 0 H GLY C 22 8.939 3.707 -2.031 1.00 1.06 H new ATOM 0 HA2 GLY C 22 9.184 1.101 -1.006 1.00 1.00 H new ATOM 0 HA3 GLY C 22 9.838 1.743 -2.500 1.00 1.00 H new ATOM 586 N VAL C 23 11.734 0.571 -0.974 1.00 0.95 N ATOM 587 CA VAL C 23 13.125 0.237 -0.637 1.00 1.05 C ATOM 588 C VAL C 23 14.066 0.949 -1.627 1.00 0.87 C ATOM 589 O VAL C 23 13.766 1.033 -2.812 1.00 0.76 O ATOM 590 CB VAL C 23 13.322 -1.297 -0.639 1.00 1.44 C ATOM 591 CG1 VAL C 23 14.753 -1.680 -0.253 1.00 1.82 C ATOM 592 CG2 VAL C 23 12.349 -1.973 0.352 1.00 1.59 C ATOM 0 H VAL C 23 11.202 -0.230 -1.313 1.00 0.95 H new ATOM 0 HA VAL C 23 13.365 0.585 0.368 1.00 1.05 H new ATOM 0 HB VAL C 23 13.121 -1.642 -1.653 1.00 1.44 H new ATOM 0 HG11 VAL C 23 14.855 -2.765 -0.265 1.00 1.82 H new ATOM 0 HG12 VAL C 23 15.452 -1.242 -0.966 1.00 1.82 H new ATOM 0 HG13 VAL C 23 14.973 -1.306 0.747 1.00 1.82 H new ATOM 0 HG21 VAL C 23 12.504 -3.052 0.335 1.00 1.59 H new ATOM 0 HG22 VAL C 23 12.533 -1.595 1.358 1.00 1.59 H new ATOM 0 HG23 VAL C 23 11.322 -1.749 0.063 1.00 1.59 H new ATOM 602 N VAL C 24 15.160 1.531 -1.142 1.00 0.99 N ATOM 603 CA VAL C 24 16.037 2.432 -1.910 1.00 0.99 C ATOM 604 C VAL C 24 17.298 1.688 -2.396 1.00 0.88 C ATOM 605 O VAL C 24 17.355 0.466 -2.253 1.00 0.98 O ATOM 606 CB VAL C 24 16.370 3.686 -1.068 1.00 1.39 C ATOM 607 CG1 VAL C 24 15.078 4.454 -0.715 1.00 2.41 C ATOM 608 CG2 VAL C 24 17.104 3.361 0.245 1.00 2.06 C ATOM 0 H VAL C 24 15.475 1.390 -0.182 1.00 0.99 H new ATOM 0 HA VAL C 24 15.515 2.770 -2.805 1.00 0.99 H new ATOM 0 HB VAL C 24 17.033 4.290 -1.687 1.00 1.39 H new ATOM 0 HG11 VAL C 24 15.328 5.334 -0.122 1.00 2.41 H new ATOM 0 HG12 VAL C 24 14.577 4.765 -1.632 1.00 2.41 H new ATOM 0 HG13 VAL C 24 14.415 3.806 -0.141 1.00 2.41 H new ATOM 0 HG21 VAL C 24 17.307 4.285 0.787 1.00 2.06 H new ATOM 0 HG22 VAL C 24 16.481 2.710 0.859 1.00 2.06 H new ATOM 0 HG23 VAL C 24 18.044 2.857 0.021 1.00 2.06 H new ATOM 618 N GLY C 25 18.297 2.409 -2.927 1.00 0.92 N ATOM 619 CA GLY C 25 19.617 1.871 -3.286 1.00 0.99 C ATOM 620 C GLY C 25 20.311 1.100 -2.158 1.00 1.24 C ATOM 621 O GLY C 25 19.991 1.281 -0.980 1.00 1.58 O ATOM 0 H GLY C 25 18.207 3.406 -3.123 1.00 0.92 H new ATOM 0 HA2 GLY C 25 19.506 1.211 -4.147 1.00 0.99 H new ATOM 0 HA3 GLY C 25 20.260 2.695 -3.597 1.00 0.99 H new ATOM 625 N LEU C 26 21.209 0.192 -2.557 1.00 1.44 N ATOM 626 CA LEU C 26 21.724 -0.897 -1.706 1.00 2.08 C ATOM 627 C LEU C 26 23.041 -0.559 -0.986 1.00 2.45 C ATOM 628 O LEU C 26 23.966 -0.070 -1.669 1.00 2.48 O ATOM 629 CB LEU C 26 21.863 -2.194 -2.540 1.00 2.43 C ATOM 630 CG LEU C 26 20.718 -2.566 -3.497 1.00 2.94 C ATOM 631 CD1 LEU C 26 20.911 -4.010 -3.958 1.00 3.94 C ATOM 632 CD2 LEU C 26 19.327 -2.470 -2.880 1.00 3.62 C ATOM 0 H LEU C 26 21.608 0.190 -3.496 1.00 1.44 H new ATOM 0 HA LEU C 26 20.992 -1.045 -0.912 1.00 2.08 H new ATOM 0 HB2 LEU C 26 22.777 -2.116 -3.128 1.00 2.43 H new ATOM 0 HB3 LEU C 26 22.001 -3.023 -1.846 1.00 2.43 H new ATOM 0 HG LEU C 26 20.765 -1.845 -4.313 1.00 2.94 H new ATOM 0 HD11 LEU C 26 20.105 -4.286 -4.638 1.00 3.94 H new ATOM 0 HD12 LEU C 26 21.867 -4.103 -4.473 1.00 3.94 H new ATOM 0 HD13 LEU C 26 20.899 -4.673 -3.093 1.00 3.94 H new ATOM 0 HD21 LEU C 26 18.580 -2.749 -3.623 1.00 3.62 H new ATOM 0 HD22 LEU C 26 19.260 -3.145 -2.027 1.00 3.62 H new ATOM 0 HD23 LEU C 26 19.146 -1.447 -2.549 1.00 3.62 H new TER 644 LEU C 26