USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 GLN : amide:sc= -0.654 K(o=-0.92,f=-2.4) USER MOD Set 1.2: C 15 GLN : amide:sc= -0.265! K(o=-0.92!,f=-2.4) USER MOD Single : A 15 GLN : amide:sc= -2.54! X(o=-2.5!,f=-2.9) USER MOD Single : B 15 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.22) USER MOD Single : B 20 GLN : amide:sc= -0.807 K(o=-0.81,f=-4.7!) USER MOD Single : C 20 GLN : amide:sc= 0.879 K(o=0.88,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -19.792 -6.558 3.544 1.00 2.32 N ATOM 9 CA PRO A 14 -18.589 -6.795 2.751 1.00 2.10 C ATOM 10 C PRO A 14 -17.501 -5.759 3.055 1.00 1.63 C ATOM 11 O PRO A 14 -17.780 -4.706 3.614 1.00 1.56 O ATOM 12 CB PRO A 14 -19.050 -6.731 1.292 1.00 2.45 C ATOM 13 CG PRO A 14 -20.200 -5.727 1.335 1.00 2.51 C ATOM 14 CD PRO A 14 -20.827 -5.943 2.717 1.00 2.55 C ATOM 0 HA PRO A 14 -18.135 -7.758 2.982 1.00 2.10 H new ATOM 0 HB2 PRO A 14 -18.250 -6.399 0.631 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -19.379 -7.705 0.930 1.00 2.45 H new ATOM 0 HG2 PRO A 14 -19.842 -4.704 1.214 1.00 2.51 H new ATOM 0 HG3 PRO A 14 -20.920 -5.909 0.537 1.00 2.51 H new ATOM 0 HD2 PRO A 14 -21.157 -4.997 3.147 1.00 2.55 H new ATOM 0 HD3 PRO A 14 -21.704 -6.586 2.650 1.00 2.55 H new ATOM 22 N GLN A 15 -16.262 -6.083 2.691 1.00 1.55 N ATOM 23 CA GLN A 15 -15.049 -5.269 2.845 1.00 1.33 C ATOM 24 C GLN A 15 -15.094 -3.944 2.060 1.00 1.32 C ATOM 25 O GLN A 15 -15.772 -3.857 1.041 1.00 1.48 O ATOM 26 CB GLN A 15 -13.875 -6.193 2.456 1.00 1.79 C ATOM 27 CG GLN A 15 -12.466 -5.587 2.550 1.00 1.56 C ATOM 28 CD GLN A 15 -11.887 -5.087 1.219 1.00 2.02 C ATOM 29 OE1 GLN A 15 -10.683 -5.110 1.006 1.00 3.17 O ATOM 30 NE2 GLN A 15 -12.672 -4.609 0.279 1.00 2.59 N ATOM 0 H GLN A 15 -16.061 -6.981 2.251 1.00 1.55 H new ATOM 0 HA GLN A 15 -14.937 -4.922 3.872 1.00 1.33 H new ATOM 0 HB2 GLN A 15 -13.910 -7.076 3.094 1.00 1.79 H new ATOM 0 HB3 GLN A 15 -14.033 -6.533 1.432 1.00 1.79 H new ATOM 0 HG2 GLN A 15 -12.490 -4.755 3.254 1.00 1.56 H new ATOM 0 HG3 GLN A 15 -11.791 -6.336 2.965 1.00 1.56 H new ATOM 0 HE21 GLN A 15 -13.681 -4.576 0.425 1.00 2.59 H new ATOM 0 HE22 GLN A 15 -12.272 -4.271 -0.596 1.00 2.59 H new ATOM 39 N GLY A 16 -14.333 -2.941 2.533 1.00 1.29 N ATOM 40 CA GLY A 16 -14.194 -1.590 1.962 1.00 1.33 C ATOM 41 C GLY A 16 -13.436 -1.514 0.631 1.00 1.50 C ATOM 42 O GLY A 16 -13.898 -2.009 -0.392 1.00 2.54 O ATOM 0 H GLY A 16 -13.766 -3.059 3.373 1.00 1.29 H new ATOM 0 HA2 GLY A 16 -15.190 -1.170 1.818 1.00 1.33 H new ATOM 0 HA3 GLY A 16 -13.683 -0.958 2.688 1.00 1.33 H new ATOM 46 N ILE A 17 -12.287 -0.829 0.612 1.00 0.91 N ATOM 47 CA ILE A 17 -11.512 -0.566 -0.620 1.00 1.08 C ATOM 48 C ILE A 17 -10.027 -0.839 -0.365 1.00 1.04 C ATOM 49 O ILE A 17 -9.498 -0.341 0.627 1.00 1.08 O ATOM 50 CB ILE A 17 -11.685 0.896 -1.115 1.00 1.34 C ATOM 51 CG1 ILE A 17 -13.113 1.463 -0.940 1.00 1.60 C ATOM 52 CG2 ILE A 17 -11.215 0.986 -2.580 1.00 1.82 C ATOM 53 CD1 ILE A 17 -13.246 2.932 -1.359 1.00 1.92 C ATOM 0 H ILE A 17 -11.861 -0.437 1.452 1.00 0.91 H new ATOM 0 HA ILE A 17 -11.892 -1.232 -1.395 1.00 1.08 H new ATOM 0 HB ILE A 17 -11.064 1.528 -0.480 1.00 1.34 H new ATOM 0 HG12 ILE A 17 -13.808 0.862 -1.527 1.00 1.60 H new ATOM 0 HG13 ILE A 17 -13.409 1.364 0.104 1.00 1.60 H new ATOM 0 HG21 ILE A 17 -11.332 2.009 -2.938 1.00 1.82 H new ATOM 0 HG22 ILE A 17 -10.166 0.697 -2.644 1.00 1.82 H new ATOM 0 HG23 ILE A 17 -11.814 0.315 -3.196 1.00 1.82 H new ATOM 0 HD11 ILE A 17 -14.274 3.262 -1.209 1.00 1.92 H new ATOM 0 HD12 ILE A 17 -12.577 3.545 -0.755 1.00 1.92 H new ATOM 0 HD13 ILE A 17 -12.982 3.036 -2.411 1.00 1.92 H new ATOM 65 N ALA A 18 -9.349 -1.566 -1.254 1.00 1.08 N ATOM 66 CA ALA A 18 -7.913 -1.830 -1.159 1.00 1.14 C ATOM 67 C ALA A 18 -7.081 -0.535 -1.130 1.00 1.24 C ATOM 68 O ALA A 18 -7.312 0.390 -1.914 1.00 1.76 O ATOM 69 CB ALA A 18 -7.503 -2.738 -2.323 1.00 1.28 C ATOM 0 H ALA A 18 -9.787 -1.993 -2.070 1.00 1.08 H new ATOM 0 HA ALA A 18 -7.710 -2.333 -0.214 1.00 1.14 H new ATOM 0 HB1 ALA A 18 -6.434 -2.943 -2.265 1.00 1.28 H new ATOM 0 HB2 ALA A 18 -8.056 -3.675 -2.266 1.00 1.28 H new ATOM 0 HB3 ALA A 18 -7.726 -2.242 -3.268 1.00 1.28 H new ATOM 75 N GLY A 19 -6.129 -0.494 -0.200 1.00 0.91 N ATOM 76 CA GLY A 19 -5.260 0.641 0.119 1.00 0.91 C ATOM 77 C GLY A 19 -4.296 1.015 -1.005 1.00 1.01 C ATOM 78 O GLY A 19 -4.089 0.257 -1.954 1.00 1.35 O ATOM 0 H GLY A 19 -5.930 -1.303 0.389 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -5.880 1.506 0.356 1.00 0.91 H new ATOM 0 HA3 GLY A 19 -4.685 0.406 1.015 1.00 0.91 H new ATOM 82 N GLN A 20 -3.741 2.224 -0.919 1.00 1.05 N ATOM 83 CA GLN A 20 -3.082 2.849 -2.072 1.00 1.11 C ATOM 84 C GLN A 20 -1.808 2.086 -2.452 1.00 1.19 C ATOM 85 O GLN A 20 -0.975 1.824 -1.587 1.00 1.37 O ATOM 86 CB GLN A 20 -2.748 4.334 -1.832 1.00 1.43 C ATOM 87 CG GLN A 20 -3.910 5.188 -1.296 1.00 1.57 C ATOM 88 CD GLN A 20 -4.038 5.085 0.224 1.00 3.48 C ATOM 89 OE1 GLN A 20 -3.117 5.363 0.969 1.00 4.94 O ATOM 90 NE2 GLN A 20 -5.150 4.621 0.735 1.00 4.09 N ATOM 0 H GLN A 20 -3.733 2.789 -0.070 1.00 1.05 H new ATOM 0 HA GLN A 20 -3.794 2.801 -2.896 1.00 1.11 H new ATOM 0 HB2 GLN A 20 -1.919 4.394 -1.127 1.00 1.43 H new ATOM 0 HB3 GLN A 20 -2.401 4.768 -2.770 1.00 1.43 H new ATOM 0 HG2 GLN A 20 -3.755 6.230 -1.578 1.00 1.57 H new ATOM 0 HG3 GLN A 20 -4.842 4.867 -1.762 1.00 1.57 H new ATOM 0 HE21 GLN A 20 -5.932 4.383 0.124 1.00 4.09 H new ATOM 0 HE22 GLN A 20 -5.235 4.497 1.744 1.00 4.09 H new ATOM 99 N ARG A 21 -1.633 1.739 -3.732 1.00 1.22 N ATOM 100 CA ARG A 21 -0.440 1.015 -4.179 1.00 1.38 C ATOM 101 C ARG A 21 0.814 1.870 -3.951 1.00 1.40 C ATOM 102 O ARG A 21 0.855 3.020 -4.386 1.00 1.49 O ATOM 103 CB ARG A 21 -0.600 0.587 -5.642 1.00 1.59 C ATOM 104 CG ARG A 21 0.398 -0.531 -5.959 1.00 1.81 C ATOM 105 CD ARG A 21 0.193 -1.101 -7.364 1.00 2.22 C ATOM 106 NE ARG A 21 0.859 -2.402 -7.449 1.00 2.73 N ATOM 107 CZ ARG A 21 1.262 -3.090 -8.502 1.00 3.35 C ATOM 108 NH1 ARG A 21 1.141 -2.651 -9.738 1.00 3.74 N ATOM 109 NH2 ARG A 21 1.800 -4.267 -8.274 1.00 4.24 N ATOM 0 H ARG A 21 -2.301 1.948 -4.474 1.00 1.22 H new ATOM 0 HA ARG A 21 -0.321 0.106 -3.589 1.00 1.38 H new ATOM 0 HB2 ARG A 21 -1.618 0.242 -5.822 1.00 1.59 H new ATOM 0 HB3 ARG A 21 -0.431 1.438 -6.302 1.00 1.59 H new ATOM 0 HG2 ARG A 21 1.414 -0.147 -5.868 1.00 1.81 H new ATOM 0 HG3 ARG A 21 0.293 -1.330 -5.225 1.00 1.81 H new ATOM 0 HD2 ARG A 21 -0.871 -1.207 -7.576 1.00 2.22 H new ATOM 0 HD3 ARG A 21 0.600 -0.419 -8.111 1.00 2.22 H new ATOM 0 HE ARG A 21 1.041 -2.849 -6.550 1.00 2.73 H new ATOM 0 HH11 ARG A 21 0.719 -1.740 -9.916 1.00 3.74 H new ATOM 0 HH12 ARG A 21 1.469 -3.223 -10.517 1.00 3.74 H new ATOM 0 HH21 ARG A 21 1.890 -4.610 -7.318 1.00 4.24 H new ATOM 0 HH22 ARG A 21 2.127 -4.838 -9.053 1.00 4.24 H new ATOM 123 N GLY A 22 1.815 1.319 -3.258 1.00 1.41 N ATOM 124 CA GLY A 22 2.858 2.113 -2.612 1.00 1.36 C ATOM 125 C GLY A 22 3.816 2.797 -3.569 1.00 1.28 C ATOM 126 O GLY A 22 4.218 2.238 -4.589 1.00 1.70 O ATOM 0 H GLY A 22 1.923 0.313 -3.131 1.00 1.41 H new ATOM 0 HA2 GLY A 22 2.385 2.872 -1.989 1.00 1.36 H new ATOM 0 HA3 GLY A 22 3.430 1.465 -1.947 1.00 1.36 H new ATOM 130 N VAL A 23 4.203 4.015 -3.196 1.00 1.07 N ATOM 131 CA VAL A 23 5.079 4.865 -4.012 1.00 1.19 C ATOM 132 C VAL A 23 6.453 4.204 -4.144 1.00 1.05 C ATOM 133 O VAL A 23 7.082 3.869 -3.144 1.00 1.12 O ATOM 134 CB VAL A 23 5.167 6.321 -3.493 1.00 1.50 C ATOM 135 CG1 VAL A 23 3.780 6.983 -3.553 1.00 2.53 C ATOM 136 CG2 VAL A 23 5.723 6.454 -2.065 1.00 1.72 C ATOM 0 H VAL A 23 3.919 4.445 -2.316 1.00 1.07 H new ATOM 0 HA VAL A 23 4.637 4.952 -5.005 1.00 1.19 H new ATOM 0 HB VAL A 23 5.876 6.824 -4.151 1.00 1.50 H new ATOM 0 HG11 VAL A 23 3.849 8.007 -3.186 1.00 2.53 H new ATOM 0 HG12 VAL A 23 3.424 6.990 -4.583 1.00 2.53 H new ATOM 0 HG13 VAL A 23 3.082 6.422 -2.932 1.00 2.53 H new ATOM 0 HG21 VAL A 23 5.750 7.506 -1.782 1.00 1.72 H new ATOM 0 HG22 VAL A 23 5.082 5.908 -1.373 1.00 1.72 H new ATOM 0 HG23 VAL A 23 6.731 6.042 -2.027 1.00 1.72 H new ATOM 146 N VAL A 24 6.873 3.974 -5.390 1.00 1.20 N ATOM 147 CA VAL A 24 8.121 3.297 -5.801 1.00 1.16 C ATOM 148 C VAL A 24 9.333 3.655 -4.923 1.00 1.04 C ATOM 149 O VAL A 24 9.406 4.757 -4.386 1.00 1.14 O ATOM 150 CB VAL A 24 8.395 3.588 -7.297 1.00 1.45 C ATOM 151 CG1 VAL A 24 8.746 5.060 -7.578 1.00 2.67 C ATOM 152 CG2 VAL A 24 9.457 2.660 -7.899 1.00 2.86 C ATOM 0 H VAL A 24 6.321 4.271 -6.195 1.00 1.20 H new ATOM 0 HA VAL A 24 7.974 2.226 -5.658 1.00 1.16 H new ATOM 0 HB VAL A 24 7.448 3.380 -7.795 1.00 1.45 H new ATOM 0 HG11 VAL A 24 8.926 5.194 -8.645 1.00 2.67 H new ATOM 0 HG12 VAL A 24 7.918 5.697 -7.267 1.00 2.67 H new ATOM 0 HG13 VAL A 24 9.643 5.333 -7.022 1.00 2.67 H new ATOM 0 HG21 VAL A 24 9.607 2.911 -8.949 1.00 2.86 H new ATOM 0 HG22 VAL A 24 10.396 2.783 -7.359 1.00 2.86 H new ATOM 0 HG23 VAL A 24 9.124 1.625 -7.817 1.00 2.86 H new ATOM 162 N GLY A 25 10.290 2.734 -4.758 1.00 0.97 N ATOM 163 CA GLY A 25 11.566 3.009 -4.082 1.00 0.99 C ATOM 164 C GLY A 25 12.488 3.966 -4.842 1.00 1.20 C ATOM 165 O GLY A 25 12.028 4.825 -5.596 1.00 1.90 O ATOM 0 H GLY A 25 10.202 1.774 -5.090 1.00 0.97 H new ATOM 0 HA2 GLY A 25 11.359 3.428 -3.097 1.00 0.99 H new ATOM 0 HA3 GLY A 25 12.090 2.067 -3.924 1.00 0.99 H new ATOM 169 N LEU A 26 13.789 3.859 -4.576 1.00 0.89 N ATOM 170 CA LEU A 26 14.861 4.617 -5.237 1.00 1.10 C ATOM 171 C LEU A 26 16.052 3.699 -5.572 1.00 0.90 C ATOM 172 O LEU A 26 16.133 2.609 -5.008 1.00 0.67 O ATOM 173 CB LEU A 26 15.299 5.796 -4.339 1.00 1.46 C ATOM 174 CG LEU A 26 14.238 6.892 -4.116 1.00 1.88 C ATOM 175 CD1 LEU A 26 14.731 7.892 -3.061 1.00 2.90 C ATOM 176 CD2 LEU A 26 13.905 7.652 -5.409 1.00 2.37 C ATOM 0 H LEU A 26 14.144 3.218 -3.867 1.00 0.89 H new ATOM 0 HA LEU A 26 14.483 5.020 -6.177 1.00 1.10 H new ATOM 0 HB2 LEU A 26 15.596 5.399 -3.368 1.00 1.46 H new ATOM 0 HB3 LEU A 26 16.184 6.256 -4.779 1.00 1.46 H new ATOM 0 HG LEU A 26 13.331 6.394 -3.774 1.00 1.88 H new ATOM 0 HD11 LEU A 26 13.976 8.663 -2.909 1.00 2.90 H new ATOM 0 HD12 LEU A 26 14.911 7.370 -2.121 1.00 2.90 H new ATOM 0 HD13 LEU A 26 15.657 8.354 -3.402 1.00 2.90 H new ATOM 0 HD21 LEU A 26 13.153 8.413 -5.200 1.00 2.37 H new ATOM 0 HD22 LEU A 26 14.807 8.129 -5.793 1.00 2.37 H new ATOM 0 HD23 LEU A 26 13.518 6.954 -6.152 1.00 2.37 H new ATOM 188 N PRO A 27 16.949 4.102 -6.490 1.00 1.18 N ATOM 189 CA PRO A 27 18.301 3.567 -6.595 1.00 1.23 C ATOM 190 C PRO A 27 19.197 4.324 -5.599 1.00 1.39 C ATOM 191 O PRO A 27 18.697 4.829 -4.590 1.00 1.55 O ATOM 192 CB PRO A 27 18.654 3.817 -8.068 1.00 1.60 C ATOM 193 CG PRO A 27 18.029 5.185 -8.334 1.00 1.82 C ATOM 194 CD PRO A 27 16.767 5.170 -7.469 1.00 1.59 C ATOM 0 HA PRO A 27 18.420 2.512 -6.347 1.00 1.23 H new ATOM 0 HB2 PRO A 27 19.732 3.825 -8.231 1.00 1.60 H new ATOM 0 HB3 PRO A 27 18.239 3.048 -8.720 1.00 1.60 H new ATOM 0 HG2 PRO A 27 18.701 5.996 -8.052 1.00 1.82 H new ATOM 0 HG3 PRO A 27 17.792 5.321 -9.389 1.00 1.82 H new ATOM 0 HD2 PRO A 27 16.625 6.130 -6.974 1.00 1.59 H new ATOM 0 HD3 PRO A 27 15.881 4.991 -8.078 1.00 1.59 H new ATOM 202 N GLY A 28 20.493 4.434 -5.901 1.00 1.65 N ATOM 203 CA GLY A 28 21.242 5.669 -5.611 1.00 2.12 C ATOM 204 C GLY A 28 20.899 6.803 -6.583 1.00 2.72 C ATOM 205 O GLY A 28 21.382 6.735 -7.734 1.00 3.16 O ATOM 206 OXT GLY A 28 20.145 7.715 -6.178 1.00 3.04 O ATOM 0 H GLY A 28 21.044 3.696 -6.340 1.00 1.65 H new ATOM 0 HA2 GLY A 28 21.027 5.990 -4.592 1.00 2.12 H new ATOM 0 HA3 GLY A 28 22.311 5.462 -5.661 1.00 2.12 H new ATOM 211 N PRO B 12 -19.014 -2.606 10.372 1.00 2.34 N ATOM 212 CA PRO B 12 -19.842 -2.403 9.163 1.00 1.92 C ATOM 213 C PRO B 12 -19.636 -3.533 8.134 1.00 1.48 C ATOM 214 O PRO B 12 -19.983 -4.683 8.408 1.00 1.53 O ATOM 215 CB PRO B 12 -19.486 -0.976 8.710 1.00 1.83 C ATOM 216 CG PRO B 12 -19.259 -0.222 10.028 1.00 2.11 C ATOM 217 CD PRO B 12 -19.197 -1.326 11.087 1.00 2.53 C ATOM 0 HA PRO B 12 -20.917 -2.470 9.331 1.00 1.92 H new ATOM 0 HB2 PRO B 12 -18.594 -0.965 8.084 1.00 1.83 H new ATOM 0 HB3 PRO B 12 -20.290 -0.529 8.126 1.00 1.83 H new ATOM 0 HG2 PRO B 12 -18.336 0.357 10.002 1.00 2.11 H new ATOM 0 HG3 PRO B 12 -20.069 0.479 10.230 1.00 2.11 H new ATOM 0 HD2 PRO B 12 -18.373 -1.150 11.779 1.00 2.53 H new ATOM 0 HD3 PRO B 12 -20.112 -1.343 11.679 1.00 2.53 H new ATOM 225 N GLY B 13 -18.972 -3.262 7.009 1.00 1.28 N ATOM 226 CA GLY B 13 -17.842 -4.103 6.602 1.00 1.06 C ATOM 227 C GLY B 13 -16.625 -3.965 7.532 1.00 0.97 C ATOM 228 O GLY B 13 -16.672 -3.151 8.466 1.00 1.24 O ATOM 0 H GLY B 13 -19.187 -2.490 6.378 1.00 1.28 H new ATOM 0 HA2 GLY B 13 -18.161 -5.145 6.582 1.00 1.06 H new ATOM 0 HA3 GLY B 13 -17.548 -3.840 5.586 1.00 1.06 H new ATOM 232 N PRO B 14 -15.560 -4.742 7.272 1.00 1.03 N ATOM 233 CA PRO B 14 -14.197 -4.489 7.728 1.00 1.37 C ATOM 234 C PRO B 14 -13.485 -3.483 6.807 1.00 1.53 C ATOM 235 O PRO B 14 -13.824 -3.356 5.628 1.00 2.70 O ATOM 236 CB PRO B 14 -13.511 -5.858 7.663 1.00 1.72 C ATOM 237 CG PRO B 14 -14.178 -6.516 6.454 1.00 1.63 C ATOM 238 CD PRO B 14 -15.614 -5.987 6.519 1.00 1.23 C ATOM 0 HA PRO B 14 -14.172 -4.056 8.728 1.00 1.37 H new ATOM 0 HB2 PRO B 14 -12.433 -5.764 7.529 1.00 1.72 H new ATOM 0 HB3 PRO B 14 -13.670 -6.433 8.575 1.00 1.72 H new ATOM 0 HG2 PRO B 14 -13.687 -6.237 5.521 1.00 1.63 H new ATOM 0 HG3 PRO B 14 -14.146 -7.604 6.518 1.00 1.63 H new ATOM 0 HD2 PRO B 14 -16.011 -5.819 5.518 1.00 1.23 H new ATOM 0 HD3 PRO B 14 -16.271 -6.707 7.006 1.00 1.23 H new ATOM 246 N GLN B 15 -12.470 -2.798 7.350 1.00 0.98 N ATOM 247 CA GLN B 15 -11.524 -1.954 6.605 1.00 0.96 C ATOM 248 C GLN B 15 -10.775 -2.777 5.552 1.00 0.86 C ATOM 249 O GLN B 15 -10.359 -3.901 5.824 1.00 1.42 O ATOM 250 CB GLN B 15 -10.574 -1.277 7.619 1.00 1.28 C ATOM 251 CG GLN B 15 -9.331 -0.561 7.037 1.00 1.68 C ATOM 252 CD GLN B 15 -8.006 -1.300 7.278 1.00 2.83 C ATOM 253 OE1 GLN B 15 -7.006 -0.714 7.659 1.00 3.72 O ATOM 254 NE2 GLN B 15 -7.923 -2.601 7.104 1.00 3.95 N ATOM 0 H GLN B 15 -12.278 -2.816 8.352 1.00 0.98 H new ATOM 0 HA GLN B 15 -12.055 -1.177 6.056 1.00 0.96 H new ATOM 0 HB2 GLN B 15 -11.150 -0.549 8.190 1.00 1.28 H new ATOM 0 HB3 GLN B 15 -10.231 -2.035 8.323 1.00 1.28 H new ATOM 0 HG2 GLN B 15 -9.471 -0.430 5.964 1.00 1.68 H new ATOM 0 HG3 GLN B 15 -9.262 0.435 7.473 1.00 1.68 H new ATOM 0 HE21 GLN B 15 -8.738 -3.126 6.786 1.00 3.95 H new ATOM 0 HE22 GLN B 15 -7.044 -3.085 7.287 1.00 3.95 H new ATOM 263 N GLY B 16 -10.571 -2.193 4.366 1.00 0.96 N ATOM 264 CA GLY B 16 -9.996 -2.873 3.207 1.00 1.03 C ATOM 265 C GLY B 16 -8.533 -3.270 3.356 1.00 1.03 C ATOM 266 O GLY B 16 -7.813 -2.769 4.216 1.00 1.12 O ATOM 0 H GLY B 16 -10.806 -1.217 4.185 1.00 0.96 H new ATOM 0 HA2 GLY B 16 -10.581 -3.769 3.003 1.00 1.03 H new ATOM 0 HA3 GLY B 16 -10.094 -2.223 2.337 1.00 1.03 H new ATOM 270 N ILE B 17 -8.094 -4.197 2.504 1.00 1.12 N ATOM 271 CA ILE B 17 -6.704 -4.692 2.505 1.00 1.20 C ATOM 272 C ILE B 17 -5.690 -3.554 2.302 1.00 1.17 C ATOM 273 O ILE B 17 -5.964 -2.604 1.575 1.00 1.13 O ATOM 274 CB ILE B 17 -6.504 -5.827 1.474 1.00 1.37 C ATOM 275 CG1 ILE B 17 -6.781 -5.372 0.021 1.00 2.70 C ATOM 276 CG2 ILE B 17 -7.369 -7.036 1.875 1.00 2.50 C ATOM 277 CD1 ILE B 17 -6.485 -6.441 -1.037 1.00 3.90 C ATOM 0 H ILE B 17 -8.684 -4.629 1.793 1.00 1.12 H new ATOM 0 HA ILE B 17 -6.515 -5.114 3.492 1.00 1.20 H new ATOM 0 HB ILE B 17 -5.454 -6.120 1.488 1.00 1.37 H new ATOM 0 HG12 ILE B 17 -7.826 -5.074 -0.062 1.00 2.70 H new ATOM 0 HG13 ILE B 17 -6.179 -4.488 -0.193 1.00 2.70 H new ATOM 0 HG21 ILE B 17 -7.231 -7.839 1.150 1.00 2.50 H new ATOM 0 HG22 ILE B 17 -7.071 -7.385 2.864 1.00 2.50 H new ATOM 0 HG23 ILE B 17 -8.418 -6.742 1.895 1.00 2.50 H new ATOM 0 HD11 ILE B 17 -6.705 -6.043 -2.028 1.00 3.90 H new ATOM 0 HD12 ILE B 17 -5.434 -6.723 -0.985 1.00 3.90 H new ATOM 0 HD13 ILE B 17 -7.106 -7.318 -0.852 1.00 3.90 H new ATOM 289 N ALA B 18 -4.515 -3.638 2.926 1.00 1.26 N ATOM 290 CA ALA B 18 -3.448 -2.655 2.729 1.00 1.30 C ATOM 291 C ALA B 18 -2.832 -2.734 1.317 1.00 1.33 C ATOM 292 O ALA B 18 -2.724 -3.814 0.731 1.00 1.38 O ATOM 293 CB ALA B 18 -2.387 -2.853 3.819 1.00 1.42 C ATOM 0 H ALA B 18 -4.276 -4.385 3.579 1.00 1.26 H new ATOM 0 HA ALA B 18 -3.873 -1.655 2.811 1.00 1.30 H new ATOM 0 HB1 ALA B 18 -1.586 -2.126 3.683 1.00 1.42 H new ATOM 0 HB2 ALA B 18 -2.842 -2.713 4.799 1.00 1.42 H new ATOM 0 HB3 ALA B 18 -1.978 -3.861 3.750 1.00 1.42 H new ATOM 299 N GLY B 19 -2.363 -1.592 0.808 1.00 1.34 N ATOM 300 CA GLY B 19 -1.509 -1.526 -0.380 1.00 1.41 C ATOM 301 C GLY B 19 -0.125 -2.101 -0.072 1.00 1.38 C ATOM 302 O GLY B 19 0.334 -2.068 1.070 1.00 1.56 O ATOM 0 H GLY B 19 -2.568 -0.679 1.213 1.00 1.34 H new ATOM 0 HA2 GLY B 19 -1.968 -2.082 -1.197 1.00 1.41 H new ATOM 0 HA3 GLY B 19 -1.415 -0.492 -0.712 1.00 1.41 H new ATOM 306 N GLN B 20 0.564 -2.641 -1.084 1.00 1.43 N ATOM 307 CA GLN B 20 1.933 -3.138 -0.899 1.00 1.43 C ATOM 308 C GLN B 20 2.947 -2.017 -1.145 1.00 1.14 C ATOM 309 O GLN B 20 2.683 -1.109 -1.932 1.00 1.13 O ATOM 310 CB GLN B 20 2.230 -4.409 -1.724 1.00 1.90 C ATOM 311 CG GLN B 20 2.382 -4.263 -3.254 1.00 2.29 C ATOM 312 CD GLN B 20 1.094 -4.227 -4.078 1.00 2.57 C ATOM 313 OE1 GLN B 20 1.134 -4.110 -5.296 1.00 3.25 O ATOM 314 NE2 GLN B 20 -0.086 -4.337 -3.501 1.00 2.75 N ATOM 0 H GLN B 20 0.201 -2.745 -2.031 1.00 1.43 H new ATOM 0 HA GLN B 20 2.032 -3.451 0.140 1.00 1.43 H new ATOM 0 HB2 GLN B 20 3.149 -4.850 -1.338 1.00 1.90 H new ATOM 0 HB3 GLN B 20 1.429 -5.124 -1.535 1.00 1.90 H new ATOM 0 HG2 GLN B 20 2.938 -3.347 -3.454 1.00 2.29 H new ATOM 0 HG3 GLN B 20 2.992 -5.091 -3.615 1.00 2.29 H new ATOM 0 HE21 GLN B 20 -0.151 -4.436 -2.488 1.00 2.75 H new ATOM 0 HE22 GLN B 20 -0.934 -4.323 -4.068 1.00 2.75 H new ATOM 323 N ARG B 21 4.111 -2.102 -0.485 1.00 1.15 N ATOM 324 CA ARG B 21 5.193 -1.113 -0.593 1.00 1.10 C ATOM 325 C ARG B 21 5.766 -0.988 -2.016 1.00 1.13 C ATOM 326 O ARG B 21 5.686 -1.917 -2.820 1.00 1.19 O ATOM 327 CB ARG B 21 6.301 -1.399 0.444 1.00 1.34 C ATOM 328 CG ARG B 21 7.121 -2.658 0.111 1.00 2.01 C ATOM 329 CD ARG B 21 7.927 -3.184 1.309 1.00 2.14 C ATOM 330 NE ARG B 21 8.650 -4.423 0.951 1.00 3.48 N ATOM 331 CZ ARG B 21 9.260 -5.277 1.772 1.00 4.24 C ATOM 332 NH1 ARG B 21 9.314 -5.092 3.078 1.00 4.07 N ATOM 333 NH2 ARG B 21 9.842 -6.349 1.271 1.00 5.68 N ATOM 0 H ARG B 21 4.330 -2.871 0.148 1.00 1.15 H new ATOM 0 HA ARG B 21 4.751 -0.142 -0.369 1.00 1.10 H new ATOM 0 HB2 ARG B 21 6.970 -0.540 0.500 1.00 1.34 H new ATOM 0 HB3 ARG B 21 5.849 -1.516 1.429 1.00 1.34 H new ATOM 0 HG2 ARG B 21 6.448 -3.441 -0.239 1.00 2.01 H new ATOM 0 HG3 ARG B 21 7.803 -2.434 -0.709 1.00 2.01 H new ATOM 0 HD2 ARG B 21 8.637 -2.425 1.637 1.00 2.14 H new ATOM 0 HD3 ARG B 21 7.257 -3.377 2.147 1.00 2.14 H new ATOM 0 HE ARG B 21 8.686 -4.651 -0.043 1.00 3.48 H new ATOM 0 HH11 ARG B 21 8.878 -4.270 3.495 1.00 4.07 H new ATOM 0 HH12 ARG B 21 9.792 -5.772 3.670 1.00 4.07 H new ATOM 0 HH21 ARG B 21 9.822 -6.517 0.265 1.00 5.68 H new ATOM 0 HH22 ARG B 21 10.312 -7.010 1.889 1.00 5.68 H new ATOM 347 N GLY B 22 6.423 0.142 -2.284 1.00 1.36 N ATOM 348 CA GLY B 22 7.019 0.479 -3.587 1.00 1.64 C ATOM 349 C GLY B 22 8.299 -0.291 -3.927 1.00 1.58 C ATOM 350 O GLY B 22 8.970 -0.824 -3.043 1.00 2.10 O ATOM 0 H GLY B 22 6.561 0.871 -1.584 1.00 1.36 H new ATOM 0 HA2 GLY B 22 6.281 0.292 -4.367 1.00 1.64 H new ATOM 0 HA3 GLY B 22 7.238 1.547 -3.605 1.00 1.64 H new ATOM 354 N VAL B 23 8.649 -0.323 -5.218 1.00 1.36 N ATOM 355 CA VAL B 23 9.694 -1.201 -5.782 1.00 1.44 C ATOM 356 C VAL B 23 11.094 -0.578 -5.769 1.00 1.17 C ATOM 357 O VAL B 23 11.280 0.560 -6.181 1.00 1.47 O ATOM 358 CB VAL B 23 9.329 -1.707 -7.201 1.00 2.07 C ATOM 359 CG1 VAL B 23 10.369 -2.699 -7.751 1.00 2.85 C ATOM 360 CG2 VAL B 23 7.952 -2.397 -7.193 1.00 2.88 C ATOM 0 H VAL B 23 8.207 0.272 -5.919 1.00 1.36 H new ATOM 0 HA VAL B 23 9.732 -2.061 -5.113 1.00 1.44 H new ATOM 0 HB VAL B 23 9.309 -0.829 -7.846 1.00 2.07 H new ATOM 0 HG11 VAL B 23 10.070 -3.025 -8.747 1.00 2.85 H new ATOM 0 HG12 VAL B 23 11.343 -2.212 -7.806 1.00 2.85 H new ATOM 0 HG13 VAL B 23 10.432 -3.563 -7.090 1.00 2.85 H new ATOM 0 HG21 VAL B 23 7.714 -2.745 -8.198 1.00 2.88 H new ATOM 0 HG22 VAL B 23 7.975 -3.247 -6.510 1.00 2.88 H new ATOM 0 HG23 VAL B 23 7.192 -1.688 -6.865 1.00 2.88 H new ATOM 370 N VAL B 24 12.064 -1.351 -5.285 1.00 1.18 N ATOM 371 CA VAL B 24 13.429 -0.919 -4.942 1.00 1.21 C ATOM 372 C VAL B 24 14.351 -0.787 -6.166 1.00 1.10 C ATOM 373 O VAL B 24 14.068 -1.363 -7.217 1.00 1.12 O ATOM 374 CB VAL B 24 14.058 -1.870 -3.896 1.00 1.68 C ATOM 375 CG1 VAL B 24 13.122 -2.031 -2.682 1.00 2.60 C ATOM 376 CG2 VAL B 24 14.359 -3.273 -4.453 1.00 2.10 C ATOM 0 H VAL B 24 11.918 -2.345 -5.111 1.00 1.18 H new ATOM 0 HA VAL B 24 13.333 0.079 -4.514 1.00 1.21 H new ATOM 0 HB VAL B 24 15.002 -1.407 -3.607 1.00 1.68 H new ATOM 0 HG11 VAL B 24 13.580 -2.703 -1.956 1.00 2.60 H new ATOM 0 HG12 VAL B 24 12.954 -1.058 -2.220 1.00 2.60 H new ATOM 0 HG13 VAL B 24 12.169 -2.446 -3.010 1.00 2.60 H new ATOM 0 HG21 VAL B 24 14.798 -3.889 -3.669 1.00 2.10 H new ATOM 0 HG22 VAL B 24 13.434 -3.733 -4.800 1.00 2.10 H new ATOM 0 HG23 VAL B 24 15.058 -3.192 -5.285 1.00 2.10 H new ATOM 386 N GLY B 25 15.450 -0.038 -6.013 1.00 1.29 N ATOM 387 CA GLY B 25 16.484 0.159 -7.035 1.00 1.45 C ATOM 388 C GLY B 25 17.703 -0.738 -6.825 1.00 1.47 C ATOM 389 O GLY B 25 17.559 -1.956 -6.745 1.00 1.69 O ATOM 0 H GLY B 25 15.650 0.463 -5.147 1.00 1.29 H new ATOM 0 HA2 GLY B 25 16.058 -0.039 -8.019 1.00 1.45 H new ATOM 0 HA3 GLY B 25 16.801 1.202 -7.029 1.00 1.45 H new ATOM 393 N LEU B 26 18.905 -0.148 -6.813 1.00 1.44 N ATOM 394 CA LEU B 26 20.189 -0.837 -6.962 1.00 1.67 C ATOM 395 C LEU B 26 21.386 0.098 -6.679 1.00 1.66 C ATOM 396 O LEU B 26 21.230 1.321 -6.808 1.00 1.59 O ATOM 397 CB LEU B 26 20.308 -1.489 -8.367 1.00 2.11 C ATOM 398 CG LEU B 26 20.534 -0.542 -9.571 1.00 2.40 C ATOM 399 CD1 LEU B 26 20.809 -1.388 -10.822 1.00 3.11 C ATOM 400 CD2 LEU B 26 19.342 0.382 -9.863 1.00 2.33 C ATOM 0 H LEU B 26 19.012 0.859 -6.695 1.00 1.44 H new ATOM 0 HA LEU B 26 20.219 -1.629 -6.214 1.00 1.67 H new ATOM 0 HB2 LEU B 26 21.132 -2.202 -8.339 1.00 2.11 H new ATOM 0 HB3 LEU B 26 19.398 -2.060 -8.553 1.00 2.11 H new ATOM 0 HG LEU B 26 21.379 0.096 -9.312 1.00 2.40 H new ATOM 0 HD11 LEU B 26 20.970 -0.731 -11.677 1.00 3.11 H new ATOM 0 HD12 LEU B 26 21.698 -1.998 -10.661 1.00 3.11 H new ATOM 0 HD13 LEU B 26 19.955 -2.036 -11.018 1.00 3.11 H new ATOM 0 HD21 LEU B 26 19.574 1.016 -10.719 1.00 2.33 H new ATOM 0 HD22 LEU B 26 18.461 -0.220 -10.085 1.00 2.33 H new ATOM 0 HD23 LEU B 26 19.144 1.007 -8.992 1.00 2.33 H new ATOM 412 N PRO B 27 22.551 -0.474 -6.314 1.00 1.87 N ATOM 413 CA PRO B 27 23.870 0.137 -6.496 1.00 2.05 C ATOM 414 C PRO B 27 24.380 0.008 -7.949 1.00 2.43 C ATOM 415 O PRO B 27 23.811 -0.812 -8.708 1.00 2.57 O ATOM 416 CB PRO B 27 24.785 -0.642 -5.553 1.00 2.15 C ATOM 417 CG PRO B 27 24.232 -2.060 -5.684 1.00 2.30 C ATOM 418 CD PRO B 27 22.727 -1.841 -5.832 1.00 2.10 C ATOM 0 HA PRO B 27 23.840 1.206 -6.286 1.00 2.05 H new ATOM 0 HB2 PRO B 27 25.831 -0.581 -5.855 1.00 2.15 H new ATOM 0 HB3 PRO B 27 24.727 -0.273 -4.529 1.00 2.15 H new ATOM 0 HG2 PRO B 27 24.650 -2.576 -6.548 1.00 2.30 H new ATOM 0 HG3 PRO B 27 24.466 -2.665 -4.808 1.00 2.30 H new ATOM 0 HD2 PRO B 27 22.298 -2.557 -6.533 1.00 2.10 H new ATOM 0 HD3 PRO B 27 22.219 -1.984 -4.878 1.00 2.10 H new ATOM 427 N PRO C 11 -23.132 0.471 5.506 1.00 2.33 N ATOM 428 CA PRO C 11 -22.046 0.523 4.492 1.00 2.13 C ATOM 429 C PRO C 11 -21.071 -0.669 4.643 1.00 1.84 C ATOM 430 O PRO C 11 -21.131 -1.369 5.667 1.00 1.76 O ATOM 431 CB PRO C 11 -21.341 1.874 4.698 1.00 2.11 C ATOM 432 CG PRO C 11 -21.418 2.064 6.211 1.00 2.16 C ATOM 433 CD PRO C 11 -22.777 1.458 6.558 1.00 2.49 C ATOM 0 HA PRO C 11 -22.443 0.442 3.480 1.00 2.13 H new ATOM 0 HB2 PRO C 11 -20.310 1.851 4.344 1.00 2.11 H new ATOM 0 HB3 PRO C 11 -21.844 2.679 4.162 1.00 2.11 H new ATOM 0 HG2 PRO C 11 -20.604 1.553 6.725 1.00 2.16 H new ATOM 0 HG3 PRO C 11 -21.361 3.116 6.490 1.00 2.16 H new ATOM 0 HD2 PRO C 11 -22.739 0.975 7.534 1.00 2.49 H new ATOM 0 HD3 PRO C 11 -23.536 2.238 6.618 1.00 2.49 H new ATOM 443 N PRO C 12 -20.163 -0.886 3.670 1.00 1.75 N ATOM 444 CA PRO C 12 -18.967 -1.703 3.860 1.00 1.55 C ATOM 445 C PRO C 12 -18.023 -1.027 4.877 1.00 1.37 C ATOM 446 O PRO C 12 -18.472 -0.243 5.716 1.00 1.46 O ATOM 447 CB PRO C 12 -18.378 -1.875 2.452 1.00 1.65 C ATOM 448 CG PRO C 12 -18.800 -0.607 1.722 1.00 1.92 C ATOM 449 CD PRO C 12 -20.164 -0.292 2.335 1.00 1.93 C ATOM 0 HA PRO C 12 -19.163 -2.685 4.290 1.00 1.55 H new ATOM 0 HB2 PRO C 12 -17.293 -1.976 2.482 1.00 1.65 H new ATOM 0 HB3 PRO C 12 -18.768 -2.767 1.962 1.00 1.65 H new ATOM 0 HG2 PRO C 12 -18.090 0.205 1.880 1.00 1.92 H new ATOM 0 HG3 PRO C 12 -18.869 -0.765 0.646 1.00 1.92 H new ATOM 0 HD2 PRO C 12 -20.326 0.784 2.389 1.00 1.93 H new ATOM 0 HD3 PRO C 12 -20.968 -0.706 1.726 1.00 1.93 H new ATOM 457 N GLY C 13 -16.729 -1.349 4.856 1.00 1.22 N ATOM 458 CA GLY C 13 -15.720 -0.626 5.638 1.00 1.15 C ATOM 459 C GLY C 13 -15.067 0.500 4.826 1.00 0.93 C ATOM 460 O GLY C 13 -15.447 0.729 3.676 1.00 1.07 O ATOM 0 H GLY C 13 -16.350 -2.115 4.299 1.00 1.22 H new ATOM 0 HA2 GLY C 13 -16.184 -0.208 6.531 1.00 1.15 H new ATOM 0 HA3 GLY C 13 -14.953 -1.323 5.974 1.00 1.15 H new ATOM 464 N PRO C 14 -14.075 1.199 5.405 1.00 0.93 N ATOM 465 CA PRO C 14 -13.285 2.199 4.700 1.00 1.18 C ATOM 466 C PRO C 14 -12.192 1.567 3.824 1.00 1.36 C ATOM 467 O PRO C 14 -11.885 0.378 3.911 1.00 2.53 O ATOM 468 CB PRO C 14 -12.672 3.060 5.813 1.00 1.56 C ATOM 469 CG PRO C 14 -12.463 2.050 6.940 1.00 1.45 C ATOM 470 CD PRO C 14 -13.693 1.151 6.812 1.00 1.10 C ATOM 0 HA PRO C 14 -13.898 2.779 4.010 1.00 1.18 H new ATOM 0 HB2 PRO C 14 -11.734 3.518 5.500 1.00 1.56 H new ATOM 0 HB3 PRO C 14 -13.338 3.869 6.112 1.00 1.56 H new ATOM 0 HG2 PRO C 14 -11.536 1.490 6.816 1.00 1.45 H new ATOM 0 HG3 PRO C 14 -12.414 2.535 7.915 1.00 1.45 H new ATOM 0 HD2 PRO C 14 -13.466 0.131 7.121 1.00 1.10 H new ATOM 0 HD3 PRO C 14 -14.504 1.504 7.450 1.00 1.10 H new ATOM 478 N GLN C 15 -11.572 2.424 3.011 1.00 0.92 N ATOM 479 CA GLN C 15 -10.232 2.317 2.452 1.00 0.88 C ATOM 480 C GLN C 15 -9.185 1.725 3.419 1.00 0.80 C ATOM 481 O GLN C 15 -9.098 2.129 4.577 1.00 1.20 O ATOM 482 CB GLN C 15 -9.859 3.757 2.036 1.00 1.09 C ATOM 483 CG GLN C 15 -8.427 4.007 1.540 1.00 1.05 C ATOM 484 CD GLN C 15 -8.148 3.522 0.122 1.00 1.21 C ATOM 485 OE1 GLN C 15 -7.545 4.218 -0.677 1.00 1.96 O ATOM 486 NE2 GLN C 15 -8.525 2.326 -0.254 1.00 1.07 N ATOM 0 H GLN C 15 -12.036 3.279 2.704 1.00 0.92 H new ATOM 0 HA GLN C 15 -10.231 1.616 1.617 1.00 0.88 H new ATOM 0 HB2 GLN C 15 -10.546 4.068 1.249 1.00 1.09 H new ATOM 0 HB3 GLN C 15 -10.037 4.410 2.890 1.00 1.09 H new ATOM 0 HG2 GLN C 15 -8.222 5.076 1.590 1.00 1.05 H new ATOM 0 HG3 GLN C 15 -7.731 3.516 2.220 1.00 1.05 H new ATOM 0 HE21 GLN C 15 -9.031 1.723 0.395 1.00 1.07 H new ATOM 0 HE22 GLN C 15 -8.313 1.997 -1.196 1.00 1.07 H new ATOM 495 N GLY C 16 -8.355 0.812 2.901 1.00 0.78 N ATOM 496 CA GLY C 16 -7.211 0.202 3.578 1.00 0.78 C ATOM 497 C GLY C 16 -5.940 1.052 3.592 1.00 0.93 C ATOM 498 O GLY C 16 -5.836 2.109 2.967 1.00 1.01 O ATOM 0 H GLY C 16 -8.472 0.463 1.950 1.00 0.78 H new ATOM 0 HA2 GLY C 16 -7.493 -0.020 4.607 1.00 0.78 H new ATOM 0 HA3 GLY C 16 -6.988 -0.750 3.096 1.00 0.78 H new ATOM 502 N ILE C 17 -4.942 0.563 4.328 1.00 1.11 N ATOM 503 CA ILE C 17 -3.698 1.291 4.642 1.00 1.29 C ATOM 504 C ILE C 17 -2.821 1.518 3.398 1.00 1.16 C ATOM 505 O ILE C 17 -2.713 0.658 2.526 1.00 1.08 O ATOM 506 CB ILE C 17 -2.934 0.563 5.779 1.00 1.58 C ATOM 507 CG1 ILE C 17 -3.765 0.588 7.083 1.00 1.64 C ATOM 508 CG2 ILE C 17 -1.542 1.178 6.019 1.00 1.94 C ATOM 509 CD1 ILE C 17 -3.226 -0.323 8.194 1.00 2.74 C ATOM 0 H ILE C 17 -4.970 -0.372 4.735 1.00 1.11 H new ATOM 0 HA ILE C 17 -3.966 2.287 4.994 1.00 1.29 H new ATOM 0 HB ILE C 17 -2.786 -0.471 5.468 1.00 1.58 H new ATOM 0 HG12 ILE C 17 -3.804 1.612 7.456 1.00 1.64 H new ATOM 0 HG13 ILE C 17 -4.789 0.294 6.853 1.00 1.64 H new ATOM 0 HG21 ILE C 17 -1.040 0.640 6.823 1.00 1.94 H new ATOM 0 HG22 ILE C 17 -0.949 1.104 5.107 1.00 1.94 H new ATOM 0 HG23 ILE C 17 -1.650 2.226 6.297 1.00 1.94 H new ATOM 0 HD11 ILE C 17 -3.867 -0.245 9.072 1.00 2.74 H new ATOM 0 HD12 ILE C 17 -3.214 -1.355 7.844 1.00 2.74 H new ATOM 0 HD13 ILE C 17 -2.213 -0.017 8.456 1.00 2.74 H new ATOM 521 N ALA C 18 -2.154 2.672 3.346 1.00 1.25 N ATOM 522 CA ALA C 18 -1.191 3.025 2.311 1.00 1.23 C ATOM 523 C ALA C 18 -0.065 1.988 2.160 1.00 1.28 C ATOM 524 O ALA C 18 0.644 1.663 3.121 1.00 1.46 O ATOM 525 CB ALA C 18 -0.595 4.398 2.656 1.00 1.75 C ATOM 0 H ALA C 18 -2.275 3.405 4.045 1.00 1.25 H new ATOM 0 HA ALA C 18 -1.715 3.051 1.356 1.00 1.23 H new ATOM 0 HB1 ALA C 18 0.130 4.682 1.893 1.00 1.75 H new ATOM 0 HB2 ALA C 18 -1.392 5.141 2.695 1.00 1.75 H new ATOM 0 HB3 ALA C 18 -0.100 4.346 3.626 1.00 1.75 H new ATOM 531 N GLY C 19 0.206 1.594 0.917 1.00 1.28 N ATOM 532 CA GLY C 19 1.488 1.025 0.529 1.00 1.32 C ATOM 533 C GLY C 19 2.567 2.076 0.759 1.00 1.23 C ATOM 534 O GLY C 19 2.494 3.201 0.263 1.00 1.43 O ATOM 0 H GLY C 19 -0.463 1.662 0.150 1.00 1.28 H new ATOM 0 HA2 GLY C 19 1.699 0.130 1.114 1.00 1.32 H new ATOM 0 HA3 GLY C 19 1.468 0.724 -0.518 1.00 1.32 H new ATOM 538 N GLN C 20 3.563 1.732 1.565 1.00 1.07 N ATOM 539 CA GLN C 20 4.587 2.679 1.978 1.00 1.02 C ATOM 540 C GLN C 20 5.673 2.815 0.902 1.00 0.89 C ATOM 541 O GLN C 20 5.834 1.958 0.028 1.00 1.00 O ATOM 542 CB GLN C 20 5.142 2.272 3.354 1.00 1.21 C ATOM 543 CG GLN C 20 4.076 2.382 4.471 1.00 1.74 C ATOM 544 CD GLN C 20 3.746 1.040 5.124 1.00 2.44 C ATOM 545 OE1 GLN C 20 4.557 0.457 5.820 1.00 3.48 O ATOM 546 NE2 GLN C 20 2.570 0.480 4.928 1.00 2.76 N ATOM 0 H GLN C 20 3.683 0.794 1.948 1.00 1.07 H new ATOM 0 HA GLN C 20 4.150 3.671 2.087 1.00 1.02 H new ATOM 0 HB2 GLN C 20 5.511 1.248 3.306 1.00 1.21 H new ATOM 0 HB3 GLN C 20 5.993 2.906 3.603 1.00 1.21 H new ATOM 0 HG2 GLN C 20 4.431 3.073 5.236 1.00 1.74 H new ATOM 0 HG3 GLN C 20 3.164 2.809 4.053 1.00 1.74 H new ATOM 0 HE21 GLN C 20 1.873 0.948 4.349 1.00 2.76 H new ATOM 0 HE22 GLN C 20 2.357 -0.421 5.355 1.00 2.76 H new ATOM 555 N ARG C 21 6.427 3.913 0.968 1.00 0.97 N ATOM 556 CA ARG C 21 7.584 4.167 0.133 1.00 0.94 C ATOM 557 C ARG C 21 8.530 2.960 0.096 1.00 0.83 C ATOM 558 O ARG C 21 8.863 2.360 1.117 1.00 0.91 O ATOM 559 CB ARG C 21 8.232 5.462 0.635 1.00 1.29 C ATOM 560 CG ARG C 21 9.664 5.707 0.152 1.00 1.54 C ATOM 561 CD ARG C 21 9.829 5.901 -1.356 1.00 1.85 C ATOM 562 NE ARG C 21 9.532 7.289 -1.761 1.00 3.09 N ATOM 563 CZ ARG C 21 9.950 7.881 -2.875 1.00 4.15 C ATOM 564 NH1 ARG C 21 10.502 7.210 -3.862 1.00 4.80 N ATOM 565 NH2 ARG C 21 9.828 9.184 -3.006 1.00 5.17 N ATOM 0 H ARG C 21 6.237 4.668 1.627 1.00 0.97 H new ATOM 0 HA ARG C 21 7.298 4.306 -0.910 1.00 0.94 H new ATOM 0 HB2 ARG C 21 7.612 6.303 0.324 1.00 1.29 H new ATOM 0 HB3 ARG C 21 8.231 5.451 1.725 1.00 1.29 H new ATOM 0 HG2 ARG C 21 10.053 6.590 0.658 1.00 1.54 H new ATOM 0 HG3 ARG C 21 10.282 4.864 0.461 1.00 1.54 H new ATOM 0 HD2 ARG C 21 10.848 5.647 -1.647 1.00 1.85 H new ATOM 0 HD3 ARG C 21 9.166 5.217 -1.886 1.00 1.85 H new ATOM 0 HE ARG C 21 8.954 7.843 -1.129 1.00 3.09 H new ATOM 0 HH11 ARG C 21 10.622 6.200 -3.788 1.00 4.80 H new ATOM 0 HH12 ARG C 21 10.811 7.700 -4.702 1.00 4.80 H new ATOM 0 HH21 ARG C 21 9.414 9.736 -2.254 1.00 5.17 H new ATOM 0 HH22 ARG C 21 10.147 9.643 -3.859 1.00 5.17 H new ATOM 579 N GLY C 22 9.000 2.647 -1.111 1.00 0.81 N ATOM 580 CA GLY C 22 9.976 1.585 -1.346 1.00 0.87 C ATOM 581 C GLY C 22 11.369 1.966 -0.852 1.00 1.00 C ATOM 582 O GLY C 22 11.701 3.145 -0.746 1.00 1.15 O ATOM 0 H GLY C 22 8.710 3.129 -1.962 1.00 0.81 H new ATOM 0 HA2 GLY C 22 9.649 0.675 -0.842 1.00 0.87 H new ATOM 0 HA3 GLY C 22 10.018 1.362 -2.412 1.00 0.87 H new ATOM 586 N VAL C 23 12.188 0.951 -0.593 1.00 1.17 N ATOM 587 CA VAL C 23 13.594 1.088 -0.185 1.00 1.37 C ATOM 588 C VAL C 23 14.428 1.717 -1.318 1.00 1.10 C ATOM 589 O VAL C 23 14.064 1.643 -2.491 1.00 0.93 O ATOM 590 CB VAL C 23 14.207 -0.265 0.276 1.00 1.72 C ATOM 591 CG1 VAL C 23 15.417 -0.049 1.198 1.00 2.25 C ATOM 592 CG2 VAL C 23 13.191 -1.143 1.039 1.00 1.88 C ATOM 0 H VAL C 23 11.888 -0.022 -0.662 1.00 1.17 H new ATOM 0 HA VAL C 23 13.619 1.755 0.676 1.00 1.37 H new ATOM 0 HB VAL C 23 14.511 -0.772 -0.640 1.00 1.72 H new ATOM 0 HG11 VAL C 23 15.820 -1.015 1.501 1.00 2.25 H new ATOM 0 HG12 VAL C 23 16.184 0.514 0.666 1.00 2.25 H new ATOM 0 HG13 VAL C 23 15.106 0.508 2.082 1.00 2.25 H new ATOM 0 HG21 VAL C 23 13.669 -2.076 1.339 1.00 1.88 H new ATOM 0 HG22 VAL C 23 12.845 -0.612 1.925 1.00 1.88 H new ATOM 0 HG23 VAL C 23 12.341 -1.362 0.392 1.00 1.88 H new ATOM 602 N VAL C 24 15.535 2.349 -0.938 1.00 1.18 N ATOM 603 CA VAL C 24 16.589 2.877 -1.824 1.00 1.09 C ATOM 604 C VAL C 24 17.386 1.746 -2.517 1.00 0.89 C ATOM 605 O VAL C 24 17.017 0.575 -2.410 1.00 1.06 O ATOM 606 CB VAL C 24 17.537 3.824 -1.038 1.00 1.57 C ATOM 607 CG1 VAL C 24 16.758 5.005 -0.430 1.00 2.33 C ATOM 608 CG2 VAL C 24 18.283 3.101 0.099 1.00 2.24 C ATOM 0 H VAL C 24 15.739 2.520 0.047 1.00 1.18 H new ATOM 0 HA VAL C 24 16.099 3.450 -2.611 1.00 1.09 H new ATOM 0 HB VAL C 24 18.267 4.185 -1.763 1.00 1.57 H new ATOM 0 HG11 VAL C 24 17.445 5.652 0.115 1.00 2.33 H new ATOM 0 HG12 VAL C 24 16.279 5.574 -1.227 1.00 2.33 H new ATOM 0 HG13 VAL C 24 15.998 4.626 0.253 1.00 2.33 H new ATOM 0 HG21 VAL C 24 18.932 3.808 0.616 1.00 2.24 H new ATOM 0 HG22 VAL C 24 17.561 2.689 0.804 1.00 2.24 H new ATOM 0 HG23 VAL C 24 18.885 2.293 -0.317 1.00 2.24 H new ATOM 618 N GLY C 25 18.484 2.099 -3.203 1.00 0.95 N ATOM 619 CA GLY C 25 19.544 1.171 -3.623 1.00 1.11 C ATOM 620 C GLY C 25 20.272 0.553 -2.422 1.00 1.41 C ATOM 621 O GLY C 25 19.707 -0.310 -1.750 1.00 2.37 O ATOM 0 H GLY C 25 18.663 3.062 -3.488 1.00 0.95 H new ATOM 0 HA2 GLY C 25 19.111 0.378 -4.233 1.00 1.11 H new ATOM 0 HA3 GLY C 25 20.262 1.700 -4.250 1.00 1.11 H new ATOM 625 N LEU C 26 21.523 0.959 -2.177 1.00 1.31 N ATOM 626 CA LEU C 26 22.253 0.690 -0.920 1.00 1.88 C ATOM 627 C LEU C 26 22.469 1.977 -0.105 1.00 2.72 C ATOM 628 O LEU C 26 23.089 2.913 -0.653 1.00 3.07 O ATOM 629 CB LEU C 26 23.601 -0.006 -1.212 1.00 2.42 C ATOM 630 CG LEU C 26 23.545 -1.334 -1.980 1.00 2.74 C ATOM 631 CD1 LEU C 26 24.956 -1.915 -2.031 1.00 4.16 C ATOM 632 CD2 LEU C 26 22.627 -2.374 -1.352 1.00 3.16 C ATOM 0 H LEU C 26 22.070 1.492 -2.853 1.00 1.31 H new ATOM 0 HA LEU C 26 21.640 0.019 -0.318 1.00 1.88 H new ATOM 0 HB2 LEU C 26 24.225 0.687 -1.777 1.00 2.42 H new ATOM 0 HB3 LEU C 26 24.103 -0.185 -0.261 1.00 2.42 H new ATOM 0 HG LEU C 26 23.143 -1.111 -2.968 1.00 2.74 H new ATOM 0 HD11 LEU C 26 24.941 -2.861 -2.573 1.00 4.16 H new ATOM 0 HD12 LEU C 26 25.619 -1.216 -2.540 1.00 4.16 H new ATOM 0 HD13 LEU C 26 25.317 -2.084 -1.016 1.00 4.16 H new ATOM 0 HD21 LEU C 26 22.642 -3.283 -1.953 1.00 3.16 H new ATOM 0 HD22 LEU C 26 22.971 -2.601 -0.343 1.00 3.16 H new ATOM 0 HD23 LEU C 26 21.610 -1.984 -1.310 1.00 3.16 H new