USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 GLN : amide:sc= -0.039 K(o=-0.039,f=-2.9!) USER MOD Single : A 20 GLN : amide:sc= 1.07 K(o=1.1,f=-0.032) USER MOD Single : B 15 GLN : amide:sc= -0.365 X(o=-0.37,f=-0.35) USER MOD Single : B 20 GLN : amide:sc= -0.105 K(o=-0.11,f=-7.4!) USER MOD Single : C 15 GLN : amide:sc= 1.05 K(o=1.1,f=-0.13) USER MOD Single : C 20 GLN : amide:sc= -0.137 K(o=-0.14,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -18.216 -6.880 0.529 1.00 3.06 N ATOM 9 CA PRO A 14 -16.797 -6.953 0.853 1.00 2.36 C ATOM 10 C PRO A 14 -16.497 -6.149 2.129 1.00 1.56 C ATOM 11 O PRO A 14 -17.403 -5.616 2.777 1.00 1.55 O ATOM 12 CB PRO A 14 -16.095 -6.391 -0.389 1.00 2.76 C ATOM 13 CG PRO A 14 -17.059 -5.296 -0.835 1.00 3.20 C ATOM 14 CD PRO A 14 -18.437 -5.881 -0.514 1.00 3.47 C ATOM 0 HA PRO A 14 -16.452 -7.964 1.071 1.00 2.36 H new ATOM 0 HB2 PRO A 14 -15.108 -5.993 -0.154 1.00 2.76 H new ATOM 0 HB3 PRO A 14 -15.958 -7.151 -1.158 1.00 2.76 H new ATOM 0 HG2 PRO A 14 -16.884 -4.364 -0.298 1.00 3.20 H new ATOM 0 HG3 PRO A 14 -16.954 -5.077 -1.897 1.00 3.20 H new ATOM 0 HD2 PRO A 14 -19.121 -5.104 -0.172 1.00 3.47 H new ATOM 0 HD3 PRO A 14 -18.885 -6.333 -1.399 1.00 3.47 H new ATOM 22 N GLN A 15 -15.212 -6.057 2.466 1.00 1.25 N ATOM 23 CA GLN A 15 -14.670 -5.172 3.497 1.00 1.03 C ATOM 24 C GLN A 15 -14.359 -3.768 2.919 1.00 0.93 C ATOM 25 O GLN A 15 -15.143 -3.267 2.117 1.00 1.33 O ATOM 26 CB GLN A 15 -13.520 -5.884 4.263 1.00 1.61 C ATOM 27 CG GLN A 15 -12.535 -6.759 3.458 1.00 1.34 C ATOM 28 CD GLN A 15 -12.207 -6.204 2.078 1.00 1.57 C ATOM 29 OE1 GLN A 15 -12.794 -6.614 1.090 1.00 2.57 O ATOM 30 NE2 GLN A 15 -11.338 -5.232 1.968 1.00 2.00 N ATOM 0 H GLN A 15 -14.492 -6.618 2.011 1.00 1.25 H new ATOM 0 HA GLN A 15 -15.417 -4.966 4.264 1.00 1.03 H new ATOM 0 HB2 GLN A 15 -12.940 -5.118 4.778 1.00 1.61 H new ATOM 0 HB3 GLN A 15 -13.971 -6.512 5.031 1.00 1.61 H new ATOM 0 HG2 GLN A 15 -11.611 -6.866 4.026 1.00 1.34 H new ATOM 0 HG3 GLN A 15 -12.958 -7.758 3.347 1.00 1.34 H new ATOM 0 HE21 GLN A 15 -10.848 -4.890 2.795 1.00 2.00 H new ATOM 0 HE22 GLN A 15 -11.151 -4.816 1.056 1.00 2.00 H new ATOM 39 N GLY A 16 -13.290 -3.091 3.356 1.00 0.78 N ATOM 40 CA GLY A 16 -12.765 -1.847 2.770 1.00 0.99 C ATOM 41 C GLY A 16 -11.857 -2.098 1.564 1.00 1.08 C ATOM 42 O GLY A 16 -12.217 -2.793 0.618 1.00 1.18 O ATOM 0 H GLY A 16 -12.744 -3.405 4.158 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -13.598 -1.214 2.466 1.00 0.99 H new ATOM 0 HA3 GLY A 16 -12.209 -1.299 3.530 1.00 0.99 H new ATOM 46 N ILE A 17 -10.654 -1.521 1.587 1.00 1.96 N ATOM 47 CA ILE A 17 -9.671 -1.587 0.482 1.00 2.27 C ATOM 48 C ILE A 17 -8.443 -2.431 0.888 1.00 2.44 C ATOM 49 O ILE A 17 -8.175 -2.608 2.072 1.00 2.86 O ATOM 50 CB ILE A 17 -9.263 -0.149 0.060 1.00 2.87 C ATOM 51 CG1 ILE A 17 -10.432 0.867 -0.023 1.00 2.61 C ATOM 52 CG2 ILE A 17 -8.504 -0.149 -1.283 1.00 3.58 C ATOM 53 CD1 ILE A 17 -11.470 0.581 -1.112 1.00 2.88 C ATOM 0 H ILE A 17 -10.321 -0.982 2.386 1.00 1.96 H new ATOM 0 HA ILE A 17 -10.129 -2.080 -0.376 1.00 2.27 H new ATOM 0 HB ILE A 17 -8.613 0.187 0.868 1.00 2.87 H new ATOM 0 HG12 ILE A 17 -10.939 0.893 0.942 1.00 2.61 H new ATOM 0 HG13 ILE A 17 -10.017 1.861 -0.191 1.00 2.61 H new ATOM 0 HG21 ILE A 17 -8.234 0.873 -1.548 1.00 3.58 H new ATOM 0 HG22 ILE A 17 -7.600 -0.751 -1.190 1.00 3.58 H new ATOM 0 HG23 ILE A 17 -9.141 -0.569 -2.061 1.00 3.58 H new ATOM 0 HD11 ILE A 17 -12.244 1.348 -1.087 1.00 2.88 H new ATOM 0 HD12 ILE A 17 -10.985 0.587 -2.088 1.00 2.88 H new ATOM 0 HD13 ILE A 17 -11.921 -0.396 -0.937 1.00 2.88 H new ATOM 65 N ALA A 18 -7.657 -2.935 -0.067 1.00 2.35 N ATOM 66 CA ALA A 18 -6.311 -3.456 0.197 1.00 2.56 C ATOM 67 C ALA A 18 -5.304 -2.291 0.334 1.00 2.85 C ATOM 68 O ALA A 18 -4.626 -1.914 -0.625 1.00 3.72 O ATOM 69 CB ALA A 18 -5.947 -4.461 -0.908 1.00 2.65 C ATOM 0 H ALA A 18 -7.935 -2.994 -1.047 1.00 2.35 H new ATOM 0 HA ALA A 18 -6.277 -3.989 1.147 1.00 2.56 H new ATOM 0 HB1 ALA A 18 -4.948 -4.857 -0.725 1.00 2.65 H new ATOM 0 HB2 ALA A 18 -6.667 -5.279 -0.908 1.00 2.65 H new ATOM 0 HB3 ALA A 18 -5.967 -3.960 -1.876 1.00 2.65 H new ATOM 75 N GLY A 19 -5.258 -1.685 1.523 1.00 2.30 N ATOM 76 CA GLY A 19 -4.510 -0.468 1.851 1.00 2.30 C ATOM 77 C GLY A 19 -5.076 0.783 1.198 1.00 2.36 C ATOM 78 O GLY A 19 -6.127 0.775 0.565 1.00 3.08 O ATOM 0 H GLY A 19 -5.769 -2.050 2.327 1.00 2.30 H new ATOM 0 HA2 GLY A 19 -4.505 -0.334 2.933 1.00 2.30 H new ATOM 0 HA3 GLY A 19 -3.473 -0.593 1.541 1.00 2.30 H new ATOM 82 N GLN A 20 -4.331 1.873 1.296 1.00 2.47 N ATOM 83 CA GLN A 20 -3.967 2.666 0.125 1.00 2.47 C ATOM 84 C GLN A 20 -2.591 2.151 -0.319 1.00 2.21 C ATOM 85 O GLN A 20 -1.646 2.187 0.463 1.00 2.03 O ATOM 86 CB GLN A 20 -3.976 4.152 0.521 1.00 2.78 C ATOM 87 CG GLN A 20 -3.285 5.108 -0.469 1.00 2.50 C ATOM 88 CD GLN A 20 -1.933 5.572 0.069 1.00 4.89 C ATOM 89 OE1 GLN A 20 -1.854 6.323 1.025 1.00 5.95 O ATOM 90 NE2 GLN A 20 -0.822 5.124 -0.465 1.00 6.55 N ATOM 0 H GLN A 20 -3.964 2.232 2.177 1.00 2.47 H new ATOM 0 HA GLN A 20 -4.662 2.571 -0.709 1.00 2.47 H new ATOM 0 HB2 GLN A 20 -5.011 4.471 0.644 1.00 2.78 H new ATOM 0 HB3 GLN A 20 -3.494 4.254 1.493 1.00 2.78 H new ATOM 0 HG2 GLN A 20 -3.146 4.607 -1.427 1.00 2.50 H new ATOM 0 HG3 GLN A 20 -3.924 5.972 -0.651 1.00 2.50 H new ATOM 0 HE21 GLN A 20 -0.859 4.494 -1.266 1.00 6.55 H new ATOM 0 HE22 GLN A 20 0.079 5.406 -0.079 1.00 6.55 H new ATOM 99 N ARG A 21 -2.455 1.631 -1.544 1.00 2.27 N ATOM 100 CA ARG A 21 -1.189 1.100 -2.036 1.00 2.08 C ATOM 101 C ARG A 21 -0.112 2.191 -2.100 1.00 1.73 C ATOM 102 O ARG A 21 -0.382 3.300 -2.561 1.00 1.85 O ATOM 103 CB ARG A 21 -1.464 0.471 -3.398 1.00 2.41 C ATOM 104 CG ARG A 21 -0.183 0.049 -4.114 1.00 2.00 C ATOM 105 CD ARG A 21 -0.544 -0.835 -5.298 1.00 2.21 C ATOM 106 NE ARG A 21 -0.834 -2.201 -4.849 1.00 3.46 N ATOM 107 CZ ARG A 21 -1.207 -3.237 -5.578 1.00 4.15 C ATOM 108 NH1 ARG A 21 -1.441 -3.151 -6.872 1.00 3.88 N ATOM 109 NH2 ARG A 21 -1.332 -4.391 -4.966 1.00 5.57 N ATOM 0 H ARG A 21 -3.219 1.569 -2.216 1.00 2.27 H new ATOM 0 HA ARG A 21 -0.794 0.345 -1.356 1.00 2.08 H new ATOM 0 HB2 ARG A 21 -2.109 -0.399 -3.270 1.00 2.41 H new ATOM 0 HB3 ARG A 21 -2.007 1.182 -4.020 1.00 2.41 H new ATOM 0 HG2 ARG A 21 0.365 0.928 -4.454 1.00 2.00 H new ATOM 0 HG3 ARG A 21 0.471 -0.489 -3.428 1.00 2.00 H new ATOM 0 HD2 ARG A 21 -1.411 -0.424 -5.815 1.00 2.21 H new ATOM 0 HD3 ARG A 21 0.278 -0.848 -6.014 1.00 2.21 H new ATOM 0 HE ARG A 21 -0.735 -2.372 -3.848 1.00 3.46 H new ATOM 0 HH11 ARG A 21 -1.336 -2.257 -7.351 1.00 3.88 H new ATOM 0 HH12 ARG A 21 -1.727 -3.979 -7.395 1.00 3.88 H new ATOM 0 HH21 ARG A 21 -1.143 -4.461 -3.966 1.00 5.57 H new ATOM 0 HH22 ARG A 21 -1.618 -5.218 -5.490 1.00 5.57 H new ATOM 123 N GLY A 22 1.101 1.864 -1.653 1.00 1.46 N ATOM 124 CA GLY A 22 2.248 2.773 -1.593 1.00 1.23 C ATOM 125 C GLY A 22 2.963 2.949 -2.924 1.00 1.38 C ATOM 126 O GLY A 22 2.732 2.233 -3.897 1.00 1.90 O ATOM 0 H GLY A 22 1.320 0.928 -1.311 1.00 1.46 H new ATOM 0 HA2 GLY A 22 1.909 3.748 -1.242 1.00 1.23 H new ATOM 0 HA3 GLY A 22 2.959 2.398 -0.856 1.00 1.23 H new ATOM 130 N VAL A 23 3.871 3.916 -2.926 1.00 1.17 N ATOM 131 CA VAL A 23 4.622 4.323 -4.131 1.00 1.50 C ATOM 132 C VAL A 23 5.894 3.485 -4.314 1.00 1.38 C ATOM 133 O VAL A 23 6.411 2.899 -3.362 1.00 1.24 O ATOM 134 CB VAL A 23 4.908 5.843 -4.204 1.00 1.85 C ATOM 135 CG1 VAL A 23 3.600 6.649 -4.161 1.00 2.71 C ATOM 136 CG2 VAL A 23 5.855 6.335 -3.101 1.00 1.87 C ATOM 0 H VAL A 23 4.117 4.450 -2.092 1.00 1.17 H new ATOM 0 HA VAL A 23 3.965 4.115 -4.975 1.00 1.50 H new ATOM 0 HB VAL A 23 5.411 6.007 -5.157 1.00 1.85 H new ATOM 0 HG11 VAL A 23 3.827 7.714 -4.214 1.00 2.71 H new ATOM 0 HG12 VAL A 23 2.972 6.369 -5.007 1.00 2.71 H new ATOM 0 HG13 VAL A 23 3.072 6.436 -3.232 1.00 2.71 H new ATOM 0 HG21 VAL A 23 6.014 7.408 -3.210 1.00 1.87 H new ATOM 0 HG22 VAL A 23 5.415 6.130 -2.125 1.00 1.87 H new ATOM 0 HG23 VAL A 23 6.810 5.817 -3.184 1.00 1.87 H new ATOM 146 N VAL A 24 6.387 3.413 -5.552 1.00 1.55 N ATOM 147 CA VAL A 24 7.585 2.637 -5.930 1.00 1.52 C ATOM 148 C VAL A 24 8.824 3.053 -5.134 1.00 1.31 C ATOM 149 O VAL A 24 8.991 4.227 -4.794 1.00 1.40 O ATOM 150 CB VAL A 24 7.890 2.706 -7.448 1.00 1.88 C ATOM 151 CG1 VAL A 24 6.736 2.070 -8.239 1.00 2.59 C ATOM 152 CG2 VAL A 24 8.138 4.138 -7.957 1.00 1.99 C ATOM 0 H VAL A 24 5.961 3.900 -6.341 1.00 1.55 H new ATOM 0 HA VAL A 24 7.345 1.603 -5.680 1.00 1.52 H new ATOM 0 HB VAL A 24 8.815 2.151 -7.606 1.00 1.88 H new ATOM 0 HG11 VAL A 24 6.955 2.121 -9.306 1.00 2.59 H new ATOM 0 HG12 VAL A 24 6.622 1.028 -7.941 1.00 2.59 H new ATOM 0 HG13 VAL A 24 5.812 2.610 -8.032 1.00 2.59 H new ATOM 0 HG21 VAL A 24 8.345 4.113 -9.027 1.00 1.99 H new ATOM 0 HG22 VAL A 24 7.254 4.748 -7.773 1.00 1.99 H new ATOM 0 HG23 VAL A 24 8.991 4.568 -7.432 1.00 1.99 H new ATOM 162 N GLY A 25 9.720 2.095 -4.871 1.00 1.18 N ATOM 163 CA GLY A 25 11.113 2.427 -4.566 1.00 1.08 C ATOM 164 C GLY A 25 11.851 2.845 -5.838 1.00 1.37 C ATOM 165 O GLY A 25 11.327 2.720 -6.945 1.00 1.89 O ATOM 0 H GLY A 25 9.508 1.097 -4.863 1.00 1.18 H new ATOM 0 HA2 GLY A 25 11.150 3.234 -3.835 1.00 1.08 H new ATOM 0 HA3 GLY A 25 11.609 1.567 -4.116 1.00 1.08 H new ATOM 169 N LEU A 26 13.059 3.380 -5.683 1.00 1.34 N ATOM 170 CA LEU A 26 13.960 3.643 -6.816 1.00 1.79 C ATOM 171 C LEU A 26 15.246 2.801 -6.731 1.00 1.50 C ATOM 172 O LEU A 26 15.481 2.161 -5.705 1.00 1.15 O ATOM 173 CB LEU A 26 14.266 5.157 -6.876 1.00 2.48 C ATOM 174 CG LEU A 26 13.106 6.057 -7.360 1.00 3.03 C ATOM 175 CD1 LEU A 26 13.619 7.494 -7.545 1.00 3.82 C ATOM 176 CD2 LEU A 26 12.473 5.611 -8.688 1.00 4.50 C ATOM 0 H LEU A 26 13.445 3.644 -4.777 1.00 1.34 H new ATOM 0 HA LEU A 26 13.465 3.345 -7.740 1.00 1.79 H new ATOM 0 HB2 LEU A 26 14.568 5.488 -5.882 1.00 2.48 H new ATOM 0 HB3 LEU A 26 15.120 5.310 -7.536 1.00 2.48 H new ATOM 0 HG LEU A 26 12.336 5.985 -6.592 1.00 3.03 H new ATOM 0 HD11 LEU A 26 12.803 8.131 -7.886 1.00 3.82 H new ATOM 0 HD12 LEU A 26 13.999 7.870 -6.595 1.00 3.82 H new ATOM 0 HD13 LEU A 26 14.419 7.502 -8.285 1.00 3.82 H new ATOM 0 HD21 LEU A 26 11.668 6.296 -8.955 1.00 4.50 H new ATOM 0 HD22 LEU A 26 13.230 5.617 -9.472 1.00 4.50 H new ATOM 0 HD23 LEU A 26 12.071 4.604 -8.579 1.00 4.50 H new ATOM 188 N PRO A 27 16.090 2.816 -7.782 1.00 1.77 N ATOM 189 CA PRO A 27 17.535 2.678 -7.635 1.00 1.63 C ATOM 190 C PRO A 27 18.091 3.948 -6.973 1.00 1.93 C ATOM 191 O PRO A 27 17.367 4.625 -6.238 1.00 2.12 O ATOM 192 CB PRO A 27 18.031 2.457 -9.074 1.00 2.00 C ATOM 193 CG PRO A 27 17.088 3.335 -9.890 1.00 2.43 C ATOM 194 CD PRO A 27 15.756 3.132 -9.169 1.00 2.38 C ATOM 0 HA PRO A 27 17.858 1.857 -6.995 1.00 1.63 H new ATOM 0 HB2 PRO A 27 19.072 2.758 -9.195 1.00 2.00 H new ATOM 0 HB3 PRO A 27 17.966 1.410 -9.369 1.00 2.00 H new ATOM 0 HG2 PRO A 27 17.398 4.380 -9.886 1.00 2.43 H new ATOM 0 HG3 PRO A 27 17.039 3.021 -10.933 1.00 2.43 H new ATOM 0 HD2 PRO A 27 15.141 4.030 -9.227 1.00 2.38 H new ATOM 0 HD3 PRO A 27 15.185 2.324 -9.626 1.00 2.38 H new ATOM 202 N GLY A 28 19.361 4.272 -7.223 1.00 2.21 N ATOM 203 CA GLY A 28 19.863 5.645 -7.023 1.00 2.79 C ATOM 204 C GLY A 28 19.108 6.688 -7.853 1.00 3.40 C ATOM 205 O GLY A 28 19.393 6.760 -9.069 1.00 3.68 O ATOM 206 OXT GLY A 28 18.256 7.399 -7.271 1.00 3.82 O ATOM 0 H GLY A 28 20.061 3.612 -7.562 1.00 2.21 H new ATOM 0 HA2 GLY A 28 19.785 5.904 -5.967 1.00 2.79 H new ATOM 0 HA3 GLY A 28 20.921 5.680 -7.282 1.00 2.79 H new ATOM 211 N PRO B 12 -21.854 -2.574 7.044 1.00 3.52 N ATOM 212 CA PRO B 12 -21.070 -2.281 5.810 1.00 2.89 C ATOM 213 C PRO B 12 -19.790 -3.124 5.827 1.00 2.15 C ATOM 214 O PRO B 12 -19.684 -3.995 6.690 1.00 1.99 O ATOM 215 CB PRO B 12 -20.782 -0.763 5.819 1.00 2.69 C ATOM 216 CG PRO B 12 -20.794 -0.418 7.309 1.00 2.57 C ATOM 217 CD PRO B 12 -21.933 -1.303 7.802 1.00 3.26 C ATOM 0 HA PRO B 12 -21.606 -2.536 4.896 1.00 2.89 H new ATOM 0 HB2 PRO B 12 -19.821 -0.532 5.359 1.00 2.69 H new ATOM 0 HB3 PRO B 12 -21.540 -0.205 5.270 1.00 2.69 H new ATOM 0 HG2 PRO B 12 -19.847 -0.655 7.795 1.00 2.57 H new ATOM 0 HG3 PRO B 12 -20.987 0.640 7.486 1.00 2.57 H new ATOM 0 HD2 PRO B 12 -21.843 -1.486 8.873 1.00 3.26 H new ATOM 0 HD3 PRO B 12 -22.896 -0.818 7.642 1.00 3.26 H new ATOM 225 N GLY B 13 -18.819 -2.846 4.949 1.00 1.94 N ATOM 226 CA GLY B 13 -17.437 -3.260 5.213 1.00 1.67 C ATOM 227 C GLY B 13 -16.872 -2.519 6.451 1.00 1.89 C ATOM 228 O GLY B 13 -17.298 -1.389 6.700 1.00 2.36 O ATOM 0 H GLY B 13 -18.959 -2.348 4.070 1.00 1.94 H new ATOM 0 HA2 GLY B 13 -17.400 -4.337 5.379 1.00 1.67 H new ATOM 0 HA3 GLY B 13 -16.816 -3.050 4.342 1.00 1.67 H new ATOM 232 N PRO B 14 -15.973 -3.135 7.243 1.00 1.80 N ATOM 233 CA PRO B 14 -15.470 -2.583 8.502 1.00 2.24 C ATOM 234 C PRO B 14 -14.312 -1.594 8.300 1.00 2.15 C ATOM 235 O PRO B 14 -14.377 -0.478 8.806 1.00 3.42 O ATOM 236 CB PRO B 14 -15.041 -3.810 9.317 1.00 2.58 C ATOM 237 CG PRO B 14 -14.618 -4.827 8.253 1.00 2.08 C ATOM 238 CD PRO B 14 -15.576 -4.524 7.105 1.00 1.64 C ATOM 0 HA PRO B 14 -16.233 -1.994 9.011 1.00 2.24 H new ATOM 0 HB2 PRO B 14 -14.219 -3.574 9.993 1.00 2.58 H new ATOM 0 HB3 PRO B 14 -15.859 -4.189 9.930 1.00 2.58 H new ATOM 0 HG2 PRO B 14 -13.577 -4.696 7.958 1.00 2.08 H new ATOM 0 HG3 PRO B 14 -14.722 -5.852 8.608 1.00 2.08 H new ATOM 0 HD2 PRO B 14 -15.092 -4.694 6.143 1.00 1.64 H new ATOM 0 HD3 PRO B 14 -16.446 -5.180 7.144 1.00 1.64 H new ATOM 246 N GLN B 15 -13.274 -1.983 7.553 1.00 1.37 N ATOM 247 CA GLN B 15 -12.079 -1.213 7.191 1.00 1.14 C ATOM 248 C GLN B 15 -11.296 -2.004 6.136 1.00 0.91 C ATOM 249 O GLN B 15 -11.724 -3.087 5.723 1.00 1.23 O ATOM 250 CB GLN B 15 -11.236 -0.790 8.427 1.00 1.58 C ATOM 251 CG GLN B 15 -10.082 -1.712 8.877 1.00 2.10 C ATOM 252 CD GLN B 15 -10.440 -3.194 8.952 1.00 3.72 C ATOM 253 OE1 GLN B 15 -9.818 -4.055 8.358 1.00 4.90 O ATOM 254 NE2 GLN B 15 -11.464 -3.568 9.680 1.00 4.67 N ATOM 0 H GLN B 15 -13.245 -2.921 7.153 1.00 1.37 H new ATOM 0 HA GLN B 15 -12.374 -0.260 6.752 1.00 1.14 H new ATOM 0 HB2 GLN B 15 -10.814 0.194 8.221 1.00 1.58 H new ATOM 0 HB3 GLN B 15 -11.917 -0.674 9.270 1.00 1.58 H new ATOM 0 HG2 GLN B 15 -9.247 -1.589 8.187 1.00 2.10 H new ATOM 0 HG3 GLN B 15 -9.736 -1.386 9.858 1.00 2.10 H new ATOM 0 HE21 GLN B 15 -12.008 -2.872 10.191 1.00 4.67 H new ATOM 0 HE22 GLN B 15 -11.717 -4.555 9.735 1.00 4.67 H new ATOM 263 N GLY B 16 -10.161 -1.469 5.697 1.00 1.03 N ATOM 264 CA GLY B 16 -9.280 -2.113 4.735 1.00 1.28 C ATOM 265 C GLY B 16 -8.089 -2.826 5.373 1.00 1.60 C ATOM 266 O GLY B 16 -7.624 -2.481 6.458 1.00 1.73 O ATOM 0 H GLY B 16 -9.823 -0.558 6.007 1.00 1.03 H new ATOM 0 HA2 GLY B 16 -9.856 -2.834 4.155 1.00 1.28 H new ATOM 0 HA3 GLY B 16 -8.911 -1.363 4.035 1.00 1.28 H new ATOM 270 N ILE B 17 -7.538 -3.787 4.634 1.00 1.82 N ATOM 271 CA ILE B 17 -6.325 -4.531 5.014 1.00 2.20 C ATOM 272 C ILE B 17 -5.104 -3.612 4.863 1.00 2.38 C ATOM 273 O ILE B 17 -5.150 -2.659 4.092 1.00 2.47 O ATOM 274 CB ILE B 17 -6.175 -5.828 4.169 1.00 2.44 C ATOM 275 CG1 ILE B 17 -7.483 -6.656 4.075 1.00 2.71 C ATOM 276 CG2 ILE B 17 -5.080 -6.744 4.751 1.00 3.17 C ATOM 277 CD1 ILE B 17 -8.310 -6.343 2.822 1.00 2.80 C ATOM 0 H ILE B 17 -7.924 -4.080 3.737 1.00 1.82 H new ATOM 0 HA ILE B 17 -6.404 -4.843 6.055 1.00 2.20 H new ATOM 0 HB ILE B 17 -5.908 -5.486 3.169 1.00 2.44 H new ATOM 0 HG12 ILE B 17 -7.234 -7.717 4.082 1.00 2.71 H new ATOM 0 HG13 ILE B 17 -8.090 -6.465 4.960 1.00 2.71 H new ATOM 0 HG21 ILE B 17 -4.996 -7.643 4.141 1.00 3.17 H new ATOM 0 HG22 ILE B 17 -4.126 -6.216 4.752 1.00 3.17 H new ATOM 0 HG23 ILE B 17 -5.342 -7.021 5.772 1.00 3.17 H new ATOM 0 HD11 ILE B 17 -9.211 -6.956 2.818 1.00 2.80 H new ATOM 0 HD12 ILE B 17 -8.588 -5.289 2.824 1.00 2.80 H new ATOM 0 HD13 ILE B 17 -7.719 -6.561 1.932 1.00 2.80 H new ATOM 289 N ALA B 18 -3.995 -3.876 5.550 1.00 2.46 N ATOM 290 CA ALA B 18 -2.738 -3.170 5.292 1.00 2.55 C ATOM 291 C ALA B 18 -2.220 -3.391 3.853 1.00 2.48 C ATOM 292 O ALA B 18 -2.083 -4.528 3.393 1.00 2.59 O ATOM 293 CB ALA B 18 -1.711 -3.580 6.352 1.00 2.68 C ATOM 0 H ALA B 18 -3.939 -4.575 6.291 1.00 2.46 H new ATOM 0 HA ALA B 18 -2.915 -2.097 5.368 1.00 2.55 H new ATOM 0 HB1 ALA B 18 -0.771 -3.059 6.168 1.00 2.68 H new ATOM 0 HB2 ALA B 18 -2.085 -3.317 7.342 1.00 2.68 H new ATOM 0 HB3 ALA B 18 -1.546 -4.656 6.301 1.00 2.68 H new ATOM 299 N GLY B 19 -1.928 -2.288 3.153 1.00 2.31 N ATOM 300 CA GLY B 19 -1.368 -2.271 1.798 1.00 2.29 C ATOM 301 C GLY B 19 0.153 -2.351 1.792 1.00 2.01 C ATOM 302 O GLY B 19 0.813 -2.259 2.826 1.00 2.22 O ATOM 0 H GLY B 19 -2.081 -1.352 3.528 1.00 2.31 H new ATOM 0 HA2 GLY B 19 -1.774 -3.108 1.230 1.00 2.29 H new ATOM 0 HA3 GLY B 19 -1.682 -1.359 1.290 1.00 2.29 H new ATOM 306 N GLN B 20 0.730 -2.515 0.601 1.00 1.74 N ATOM 307 CA GLN B 20 2.179 -2.629 0.439 1.00 1.63 C ATOM 308 C GLN B 20 2.776 -1.342 -0.129 1.00 1.32 C ATOM 309 O GLN B 20 2.159 -0.678 -0.963 1.00 1.30 O ATOM 310 CB GLN B 20 2.563 -3.855 -0.412 1.00 2.05 C ATOM 311 CG GLN B 20 1.972 -3.912 -1.836 1.00 1.97 C ATOM 312 CD GLN B 20 0.479 -4.238 -1.871 1.00 2.27 C ATOM 313 OE1 GLN B 20 -0.342 -3.503 -2.402 1.00 2.94 O ATOM 314 NE2 GLN B 20 0.045 -5.345 -1.311 1.00 2.81 N ATOM 0 H GLN B 20 0.209 -2.572 -0.274 1.00 1.74 H new ATOM 0 HA GLN B 20 2.607 -2.781 1.430 1.00 1.63 H new ATOM 0 HB2 GLN B 20 3.650 -3.890 -0.491 1.00 2.05 H new ATOM 0 HB3 GLN B 20 2.254 -4.753 0.123 1.00 2.05 H new ATOM 0 HG2 GLN B 20 2.137 -2.953 -2.326 1.00 1.97 H new ATOM 0 HG3 GLN B 20 2.512 -4.662 -2.414 1.00 1.97 H new ATOM 0 HE21 GLN B 20 0.703 -5.980 -0.860 1.00 2.81 H new ATOM 0 HE22 GLN B 20 -0.950 -5.569 -1.328 1.00 2.81 H new ATOM 323 N ARG B 21 4.013 -1.035 0.279 1.00 1.40 N ATOM 324 CA ARG B 21 4.896 -0.147 -0.482 1.00 1.19 C ATOM 325 C ARG B 21 5.320 -0.801 -1.800 1.00 1.15 C ATOM 326 O ARG B 21 5.338 -2.027 -1.917 1.00 1.56 O ATOM 327 CB ARG B 21 6.114 0.282 0.351 1.00 1.71 C ATOM 328 CG ARG B 21 7.016 -0.867 0.833 1.00 1.51 C ATOM 329 CD ARG B 21 7.371 -0.639 2.307 1.00 1.98 C ATOM 330 NE ARG B 21 8.269 -1.670 2.847 1.00 2.59 N ATOM 331 CZ ARG B 21 8.562 -1.818 4.136 1.00 3.41 C ATOM 332 NH1 ARG B 21 8.008 -1.062 5.065 1.00 3.93 N ATOM 333 NH2 ARG B 21 9.423 -2.742 4.511 1.00 4.41 N ATOM 0 H ARG B 21 4.427 -1.393 1.140 1.00 1.40 H new ATOM 0 HA ARG B 21 4.336 0.757 -0.723 1.00 1.19 H new ATOM 0 HB2 ARG B 21 6.716 0.970 -0.243 1.00 1.71 H new ATOM 0 HB3 ARG B 21 5.762 0.836 1.221 1.00 1.71 H new ATOM 0 HG2 ARG B 21 6.505 -1.822 0.712 1.00 1.51 H new ATOM 0 HG3 ARG B 21 7.923 -0.912 0.230 1.00 1.51 H new ATOM 0 HD2 ARG B 21 7.842 0.338 2.415 1.00 1.98 H new ATOM 0 HD3 ARG B 21 6.455 -0.618 2.897 1.00 1.98 H new ATOM 0 HE ARG B 21 8.698 -2.318 2.186 1.00 2.59 H new ATOM 0 HH11 ARG B 21 7.336 -0.341 4.802 1.00 3.93 H new ATOM 0 HH12 ARG B 21 8.252 -1.198 6.046 1.00 3.93 H new ATOM 0 HH21 ARG B 21 9.863 -3.342 3.813 1.00 4.41 H new ATOM 0 HH22 ARG B 21 9.649 -2.857 5.499 1.00 4.41 H new ATOM 347 N GLY B 22 5.678 0.034 -2.772 1.00 1.15 N ATOM 348 CA GLY B 22 6.148 -0.398 -4.088 1.00 1.55 C ATOM 349 C GLY B 22 7.616 -0.841 -4.086 1.00 1.48 C ATOM 350 O GLY B 22 8.254 -0.972 -3.043 1.00 1.93 O ATOM 0 H GLY B 22 5.650 1.048 -2.667 1.00 1.15 H new ATOM 0 HA2 GLY B 22 5.526 -1.223 -4.437 1.00 1.55 H new ATOM 0 HA3 GLY B 22 6.022 0.419 -4.799 1.00 1.55 H new ATOM 354 N VAL B 23 8.140 -1.103 -5.283 1.00 1.49 N ATOM 355 CA VAL B 23 9.295 -1.995 -5.504 1.00 1.68 C ATOM 356 C VAL B 23 10.664 -1.319 -5.552 1.00 1.23 C ATOM 357 O VAL B 23 10.790 -0.205 -6.038 1.00 1.40 O ATOM 358 CB VAL B 23 9.118 -2.847 -6.778 1.00 2.54 C ATOM 359 CG1 VAL B 23 8.022 -3.905 -6.571 1.00 3.66 C ATOM 360 CG2 VAL B 23 8.796 -2.008 -8.029 1.00 2.52 C ATOM 0 H VAL B 23 7.773 -0.699 -6.145 1.00 1.49 H new ATOM 0 HA VAL B 23 9.296 -2.620 -4.611 1.00 1.68 H new ATOM 0 HB VAL B 23 10.078 -3.333 -6.954 1.00 2.54 H new ATOM 0 HG11 VAL B 23 7.911 -4.496 -7.480 1.00 3.66 H new ATOM 0 HG12 VAL B 23 8.299 -4.559 -5.744 1.00 3.66 H new ATOM 0 HG13 VAL B 23 7.078 -3.411 -6.342 1.00 3.66 H new ATOM 0 HG21 VAL B 23 8.684 -2.667 -8.890 1.00 2.52 H new ATOM 0 HG22 VAL B 23 7.868 -1.458 -7.869 1.00 2.52 H new ATOM 0 HG23 VAL B 23 9.608 -1.304 -8.214 1.00 2.52 H new ATOM 370 N VAL B 24 11.681 -2.025 -5.049 1.00 1.21 N ATOM 371 CA VAL B 24 13.049 -1.527 -4.819 1.00 1.06 C ATOM 372 C VAL B 24 13.941 -1.635 -6.064 1.00 1.16 C ATOM 373 O VAL B 24 13.707 -2.485 -6.923 1.00 1.54 O ATOM 374 CB VAL B 24 13.722 -2.256 -3.626 1.00 1.54 C ATOM 375 CG1 VAL B 24 12.810 -2.220 -2.384 1.00 2.60 C ATOM 376 CG2 VAL B 24 14.056 -3.730 -3.916 1.00 2.19 C ATOM 0 H VAL B 24 11.573 -3.002 -4.778 1.00 1.21 H new ATOM 0 HA VAL B 24 12.945 -0.469 -4.580 1.00 1.06 H new ATOM 0 HB VAL B 24 14.655 -1.720 -3.451 1.00 1.54 H new ATOM 0 HG11 VAL B 24 13.299 -2.736 -1.558 1.00 2.60 H new ATOM 0 HG12 VAL B 24 12.619 -1.184 -2.103 1.00 2.60 H new ATOM 0 HG13 VAL B 24 11.865 -2.714 -2.612 1.00 2.60 H new ATOM 0 HG21 VAL B 24 14.524 -4.176 -3.039 1.00 2.19 H new ATOM 0 HG22 VAL B 24 13.140 -4.271 -4.153 1.00 2.19 H new ATOM 0 HG23 VAL B 24 14.741 -3.788 -4.762 1.00 2.19 H new ATOM 386 N GLY B 25 14.972 -0.784 -6.138 1.00 1.28 N ATOM 387 CA GLY B 25 15.990 -0.798 -7.193 1.00 1.64 C ATOM 388 C GLY B 25 17.320 -1.399 -6.740 1.00 1.44 C ATOM 389 O GLY B 25 17.352 -2.485 -6.164 1.00 1.67 O ATOM 0 H GLY B 25 15.124 -0.049 -5.448 1.00 1.28 H new ATOM 0 HA2 GLY B 25 15.614 -1.365 -8.044 1.00 1.64 H new ATOM 0 HA3 GLY B 25 16.159 0.222 -7.539 1.00 1.64 H new ATOM 393 N LEU B 26 18.419 -0.719 -7.078 1.00 1.40 N ATOM 394 CA LEU B 26 19.788 -1.228 -7.070 1.00 1.55 C ATOM 395 C LEU B 26 20.811 -0.076 -7.246 1.00 1.59 C ATOM 396 O LEU B 26 20.414 1.024 -7.658 1.00 1.71 O ATOM 397 CB LEU B 26 19.949 -2.339 -8.144 1.00 2.10 C ATOM 398 CG LEU B 26 19.845 -1.918 -9.630 1.00 2.42 C ATOM 399 CD1 LEU B 26 20.453 -3.026 -10.506 1.00 3.47 C ATOM 400 CD2 LEU B 26 18.397 -1.697 -10.105 1.00 2.43 C ATOM 0 H LEU B 26 18.372 0.254 -7.381 1.00 1.40 H new ATOM 0 HA LEU B 26 19.996 -1.679 -6.100 1.00 1.55 H new ATOM 0 HB2 LEU B 26 20.920 -2.812 -7.996 1.00 2.10 H new ATOM 0 HB3 LEU B 26 19.192 -3.100 -7.956 1.00 2.10 H new ATOM 0 HG LEU B 26 20.378 -0.971 -9.721 1.00 2.42 H new ATOM 0 HD11 LEU B 26 20.385 -2.739 -11.555 1.00 3.47 H new ATOM 0 HD12 LEU B 26 21.499 -3.170 -10.237 1.00 3.47 H new ATOM 0 HD13 LEU B 26 19.907 -3.956 -10.348 1.00 3.47 H new ATOM 0 HD21 LEU B 26 18.399 -1.404 -11.155 1.00 2.43 H new ATOM 0 HD22 LEU B 26 17.830 -2.621 -9.987 1.00 2.43 H new ATOM 0 HD23 LEU B 26 17.935 -0.909 -9.510 1.00 2.43 H new ATOM 412 N PRO B 27 22.094 -0.324 -6.922 1.00 1.83 N ATOM 413 CA PRO B 27 23.234 0.450 -7.412 1.00 2.12 C ATOM 414 C PRO B 27 23.709 -0.054 -8.798 1.00 2.37 C ATOM 415 O PRO B 27 23.104 -1.020 -9.323 1.00 2.45 O ATOM 416 CB PRO B 27 24.292 0.247 -6.323 1.00 2.41 C ATOM 417 CG PRO B 27 24.110 -1.229 -5.985 1.00 2.49 C ATOM 418 CD PRO B 27 22.597 -1.425 -6.111 1.00 2.13 C ATOM 0 HA PRO B 27 23.002 1.503 -7.573 1.00 2.12 H new ATOM 0 HB2 PRO B 27 25.298 0.463 -6.684 1.00 2.41 H new ATOM 0 HB3 PRO B 27 24.119 0.889 -5.459 1.00 2.41 H new ATOM 0 HG2 PRO B 27 24.659 -1.872 -6.673 1.00 2.49 H new ATOM 0 HG3 PRO B 27 24.465 -1.460 -4.981 1.00 2.49 H new ATOM 0 HD2 PRO B 27 22.369 -2.384 -6.577 1.00 2.13 H new ATOM 0 HD3 PRO B 27 22.125 -1.428 -5.129 1.00 2.13 H new ATOM 427 N PRO C 11 -22.588 0.647 1.699 1.00 2.99 N ATOM 428 CA PRO C 11 -21.217 0.775 1.141 1.00 2.74 C ATOM 429 C PRO C 11 -20.289 -0.362 1.621 1.00 2.51 C ATOM 430 O PRO C 11 -20.636 -1.046 2.599 1.00 2.52 O ATOM 431 CB PRO C 11 -20.686 2.166 1.547 1.00 2.65 C ATOM 432 CG PRO C 11 -21.606 2.613 2.681 1.00 2.89 C ATOM 433 CD PRO C 11 -22.922 1.977 2.250 1.00 3.27 C ATOM 0 HA PRO C 11 -21.242 0.685 0.055 1.00 2.74 H new ATOM 0 HB2 PRO C 11 -19.648 2.114 1.876 1.00 2.65 H new ATOM 0 HB3 PRO C 11 -20.721 2.863 0.710 1.00 2.65 H new ATOM 0 HG2 PRO C 11 -21.270 2.250 3.653 1.00 2.89 H new ATOM 0 HG3 PRO C 11 -21.676 3.698 2.753 1.00 2.89 H new ATOM 0 HD2 PRO C 11 -23.604 1.886 3.096 1.00 3.27 H new ATOM 0 HD3 PRO C 11 -23.423 2.592 1.502 1.00 3.27 H new ATOM 443 N PRO C 12 -19.122 -0.533 0.968 1.00 2.38 N ATOM 444 CA PRO C 12 -17.975 -1.235 1.534 1.00 2.16 C ATOM 445 C PRO C 12 -17.439 -0.476 2.762 1.00 1.94 C ATOM 446 O PRO C 12 -18.113 0.401 3.307 1.00 2.23 O ATOM 447 CB PRO C 12 -16.970 -1.331 0.376 1.00 2.26 C ATOM 448 CG PRO C 12 -17.269 -0.117 -0.490 1.00 2.52 C ATOM 449 CD PRO C 12 -18.772 0.074 -0.315 1.00 2.51 C ATOM 0 HA PRO C 12 -18.211 -2.231 1.910 1.00 2.16 H new ATOM 0 HB2 PRO C 12 -15.943 -1.316 0.740 1.00 2.26 H new ATOM 0 HB3 PRO C 12 -17.096 -2.258 -0.183 1.00 2.26 H new ATOM 0 HG2 PRO C 12 -16.711 0.760 -0.161 1.00 2.52 H new ATOM 0 HG3 PRO C 12 -17.004 -0.291 -1.533 1.00 2.52 H new ATOM 0 HD2 PRO C 12 -19.032 1.132 -0.327 1.00 2.51 H new ATOM 0 HD3 PRO C 12 -19.320 -0.398 -1.130 1.00 2.51 H new ATOM 457 N GLY C 13 -16.243 -0.839 3.222 1.00 1.49 N ATOM 458 CA GLY C 13 -15.546 -0.160 4.314 1.00 1.27 C ATOM 459 C GLY C 13 -14.646 0.980 3.820 1.00 1.11 C ATOM 460 O GLY C 13 -14.479 1.163 2.612 1.00 1.36 O ATOM 0 H GLY C 13 -15.721 -1.628 2.840 1.00 1.49 H new ATOM 0 HA2 GLY C 13 -16.279 0.238 5.016 1.00 1.27 H new ATOM 0 HA3 GLY C 13 -14.942 -0.884 4.861 1.00 1.27 H new ATOM 464 N PRO C 14 -14.040 1.737 4.749 1.00 1.04 N ATOM 465 CA PRO C 14 -13.012 2.714 4.428 1.00 1.32 C ATOM 466 C PRO C 14 -11.698 2.044 3.995 1.00 1.47 C ATOM 467 O PRO C 14 -11.495 0.842 4.141 1.00 2.47 O ATOM 468 CB PRO C 14 -12.840 3.548 5.705 1.00 1.51 C ATOM 469 CG PRO C 14 -13.198 2.565 6.818 1.00 1.31 C ATOM 470 CD PRO C 14 -14.310 1.732 6.181 1.00 1.20 C ATOM 0 HA PRO C 14 -13.298 3.335 3.579 1.00 1.32 H new ATOM 0 HB2 PRO C 14 -11.820 3.919 5.809 1.00 1.51 H new ATOM 0 HB3 PRO C 14 -13.498 4.417 5.709 1.00 1.51 H new ATOM 0 HG2 PRO C 14 -12.345 1.950 7.106 1.00 1.31 H new ATOM 0 HG3 PRO C 14 -13.540 3.077 7.717 1.00 1.31 H new ATOM 0 HD2 PRO C 14 -14.312 0.716 6.575 1.00 1.20 H new ATOM 0 HD3 PRO C 14 -15.290 2.159 6.396 1.00 1.20 H new ATOM 478 N GLN C 15 -10.805 2.886 3.479 1.00 1.39 N ATOM 479 CA GLN C 15 -9.391 2.659 3.175 1.00 1.47 C ATOM 480 C GLN C 15 -8.665 1.717 4.156 1.00 1.28 C ATOM 481 O GLN C 15 -8.916 1.724 5.361 1.00 1.57 O ATOM 482 CB GLN C 15 -8.698 4.038 3.170 1.00 1.92 C ATOM 483 CG GLN C 15 -7.422 4.121 2.319 1.00 1.81 C ATOM 484 CD GLN C 15 -7.750 4.177 0.831 1.00 1.58 C ATOM 485 OE1 GLN C 15 -8.264 5.150 0.319 1.00 1.92 O ATOM 486 NE2 GLN C 15 -7.523 3.126 0.076 1.00 1.42 N ATOM 0 H GLN C 15 -11.079 3.839 3.239 1.00 1.39 H new ATOM 0 HA GLN C 15 -9.338 2.156 2.209 1.00 1.47 H new ATOM 0 HB2 GLN C 15 -9.407 4.783 2.808 1.00 1.92 H new ATOM 0 HB3 GLN C 15 -8.450 4.307 4.197 1.00 1.92 H new ATOM 0 HG2 GLN C 15 -6.851 5.006 2.601 1.00 1.81 H new ATOM 0 HG3 GLN C 15 -6.790 3.256 2.522 1.00 1.81 H new ATOM 0 HE21 GLN C 15 -7.092 2.293 0.477 1.00 1.42 H new ATOM 0 HE22 GLN C 15 -7.777 3.143 -0.912 1.00 1.42 H new ATOM 495 N GLY C 16 -7.708 0.943 3.638 1.00 1.29 N ATOM 496 CA GLY C 16 -6.759 0.179 4.452 1.00 1.28 C ATOM 497 C GLY C 16 -5.520 0.987 4.822 1.00 1.64 C ATOM 498 O GLY C 16 -5.278 2.070 4.288 1.00 1.90 O ATOM 0 H GLY C 16 -7.569 0.828 2.634 1.00 1.29 H new ATOM 0 HA2 GLY C 16 -7.255 -0.156 5.363 1.00 1.28 H new ATOM 0 HA3 GLY C 16 -6.456 -0.715 3.907 1.00 1.28 H new ATOM 502 N ILE C 17 -4.696 0.427 5.709 1.00 1.76 N ATOM 503 CA ILE C 17 -3.435 1.053 6.145 1.00 2.14 C ATOM 504 C ILE C 17 -2.502 1.286 4.938 1.00 2.07 C ATOM 505 O ILE C 17 -2.296 0.396 4.114 1.00 1.89 O ATOM 506 CB ILE C 17 -2.748 0.256 7.284 1.00 2.35 C ATOM 507 CG1 ILE C 17 -3.639 -0.007 8.527 1.00 2.57 C ATOM 508 CG2 ILE C 17 -1.499 1.020 7.766 1.00 2.71 C ATOM 509 CD1 ILE C 17 -4.712 -1.097 8.374 1.00 3.30 C ATOM 0 H ILE C 17 -4.879 -0.475 6.149 1.00 1.76 H new ATOM 0 HA ILE C 17 -3.673 2.028 6.570 1.00 2.14 H new ATOM 0 HB ILE C 17 -2.509 -0.713 6.847 1.00 2.35 H new ATOM 0 HG12 ILE C 17 -2.992 -0.278 9.361 1.00 2.57 H new ATOM 0 HG13 ILE C 17 -4.134 0.926 8.797 1.00 2.57 H new ATOM 0 HG21 ILE C 17 -1.016 0.460 8.567 1.00 2.71 H new ATOM 0 HG22 ILE C 17 -0.803 1.140 6.936 1.00 2.71 H new ATOM 0 HG23 ILE C 17 -1.794 2.002 8.137 1.00 2.71 H new ATOM 0 HD11 ILE C 17 -5.271 -1.191 9.305 1.00 3.30 H new ATOM 0 HD12 ILE C 17 -5.394 -0.826 7.568 1.00 3.30 H new ATOM 0 HD13 ILE C 17 -4.234 -2.048 8.140 1.00 3.30 H new ATOM 521 N ALA C 18 -1.975 2.505 4.820 1.00 2.23 N ATOM 522 CA ALA C 18 -1.231 3.002 3.663 1.00 2.05 C ATOM 523 C ALA C 18 0.172 2.391 3.486 1.00 1.77 C ATOM 524 O ALA C 18 0.929 2.212 4.449 1.00 1.80 O ATOM 525 CB ALA C 18 -1.151 4.530 3.770 1.00 2.34 C ATOM 0 H ALA C 18 -2.059 3.202 5.560 1.00 2.23 H new ATOM 0 HA ALA C 18 -1.774 2.691 2.771 1.00 2.05 H new ATOM 0 HB1 ALA C 18 -0.600 4.926 2.917 1.00 2.34 H new ATOM 0 HB2 ALA C 18 -2.158 4.947 3.777 1.00 2.34 H new ATOM 0 HB3 ALA C 18 -0.638 4.804 4.692 1.00 2.34 H new ATOM 531 N GLY C 19 0.568 2.175 2.225 1.00 1.56 N ATOM 532 CA GLY C 19 1.910 1.771 1.841 1.00 1.32 C ATOM 533 C GLY C 19 2.797 3.002 1.706 1.00 1.01 C ATOM 534 O GLY C 19 2.366 4.074 1.289 1.00 1.04 O ATOM 0 H GLY C 19 -0.060 2.282 1.428 1.00 1.56 H new ATOM 0 HA2 GLY C 19 2.324 1.093 2.587 1.00 1.32 H new ATOM 0 HA3 GLY C 19 1.880 1.227 0.897 1.00 1.32 H new ATOM 538 N GLN C 20 4.065 2.832 2.056 1.00 1.06 N ATOM 539 CA GLN C 20 5.075 3.885 1.998 1.00 1.08 C ATOM 540 C GLN C 20 5.699 3.959 0.587 1.00 1.01 C ATOM 541 O GLN C 20 5.248 3.290 -0.345 1.00 1.10 O ATOM 542 CB GLN C 20 6.130 3.634 3.101 1.00 1.56 C ATOM 543 CG GLN C 20 5.563 3.323 4.506 1.00 1.82 C ATOM 544 CD GLN C 20 5.213 1.845 4.702 1.00 2.47 C ATOM 545 OE1 GLN C 20 6.068 0.969 4.650 1.00 3.42 O ATOM 546 NE2 GLN C 20 3.953 1.487 4.856 1.00 2.61 N ATOM 0 H GLN C 20 4.429 1.942 2.395 1.00 1.06 H new ATOM 0 HA GLN C 20 4.617 4.856 2.185 1.00 1.08 H new ATOM 0 HB2 GLN C 20 6.763 2.802 2.791 1.00 1.56 H new ATOM 0 HB3 GLN C 20 6.771 4.513 3.173 1.00 1.56 H new ATOM 0 HG2 GLN C 20 6.293 3.620 5.259 1.00 1.82 H new ATOM 0 HG3 GLN C 20 4.670 3.926 4.672 1.00 1.82 H new ATOM 0 HE21 GLN C 20 3.223 2.198 4.902 1.00 2.61 H new ATOM 0 HE22 GLN C 20 3.709 0.499 4.929 1.00 2.61 H new ATOM 555 N ARG C 21 6.781 4.724 0.428 1.00 1.14 N ATOM 556 CA ARG C 21 7.741 4.500 -0.659 1.00 1.12 C ATOM 557 C ARG C 21 8.425 3.139 -0.466 1.00 0.93 C ATOM 558 O ARG C 21 8.729 2.749 0.664 1.00 1.02 O ATOM 559 CB ARG C 21 8.777 5.639 -0.698 1.00 1.48 C ATOM 560 CG ARG C 21 9.628 5.681 -1.986 1.00 2.03 C ATOM 561 CD ARG C 21 11.042 6.214 -1.728 1.00 1.73 C ATOM 562 NE ARG C 21 11.812 6.422 -2.965 1.00 2.86 N ATOM 563 CZ ARG C 21 13.014 6.993 -3.016 1.00 3.30 C ATOM 564 NH1 ARG C 21 13.658 7.371 -1.932 1.00 3.18 N ATOM 565 NH2 ARG C 21 13.607 7.212 -4.166 1.00 4.57 N ATOM 0 H ARG C 21 7.016 5.506 1.039 1.00 1.14 H new ATOM 0 HA ARG C 21 7.215 4.493 -1.613 1.00 1.12 H new ATOM 0 HB2 ARG C 21 8.257 6.591 -0.589 1.00 1.48 H new ATOM 0 HB3 ARG C 21 9.442 5.539 0.160 1.00 1.48 H new ATOM 0 HG2 ARG C 21 9.691 4.679 -2.411 1.00 2.03 H new ATOM 0 HG3 ARG C 21 9.134 6.310 -2.726 1.00 2.03 H new ATOM 0 HD2 ARG C 21 10.976 7.157 -1.185 1.00 1.73 H new ATOM 0 HD3 ARG C 21 11.577 5.514 -1.087 1.00 1.73 H new ATOM 0 HE ARG C 21 11.397 6.108 -3.842 1.00 2.86 H new ATOM 0 HH11 ARG C 21 13.237 7.230 -1.014 1.00 3.18 H new ATOM 0 HH12 ARG C 21 14.578 7.805 -2.010 1.00 3.18 H new ATOM 0 HH21 ARG C 21 13.147 6.944 -5.036 1.00 4.57 H new ATOM 0 HH22 ARG C 21 14.528 7.650 -4.190 1.00 4.57 H new ATOM 579 N GLY C 22 8.736 2.442 -1.559 1.00 0.87 N ATOM 580 CA GLY C 22 9.709 1.349 -1.541 1.00 0.80 C ATOM 581 C GLY C 22 11.110 1.854 -1.190 1.00 0.93 C ATOM 582 O GLY C 22 11.403 3.046 -1.290 1.00 1.26 O ATOM 0 H GLY C 22 8.324 2.617 -2.476 1.00 0.87 H new ATOM 0 HA2 GLY C 22 9.400 0.596 -0.816 1.00 0.80 H new ATOM 0 HA3 GLY C 22 9.730 0.862 -2.516 1.00 0.80 H new ATOM 586 N VAL C 23 11.985 0.940 -0.792 1.00 1.06 N ATOM 587 CA VAL C 23 13.391 1.241 -0.495 1.00 1.35 C ATOM 588 C VAL C 23 14.100 1.728 -1.770 1.00 1.08 C ATOM 589 O VAL C 23 13.834 1.242 -2.865 1.00 0.77 O ATOM 590 CB VAL C 23 14.133 0.037 0.141 1.00 1.77 C ATOM 591 CG1 VAL C 23 15.397 0.520 0.862 1.00 2.41 C ATOM 592 CG2 VAL C 23 13.258 -0.720 1.161 1.00 2.07 C ATOM 0 H VAL C 23 11.743 -0.042 -0.663 1.00 1.06 H new ATOM 0 HA VAL C 23 13.413 2.037 0.249 1.00 1.35 H new ATOM 0 HB VAL C 23 14.383 -0.642 -0.674 1.00 1.77 H new ATOM 0 HG11 VAL C 23 15.911 -0.333 1.305 1.00 2.41 H new ATOM 0 HG12 VAL C 23 16.058 1.011 0.148 1.00 2.41 H new ATOM 0 HG13 VAL C 23 15.122 1.225 1.646 1.00 2.41 H new ATOM 0 HG21 VAL C 23 13.823 -1.554 1.577 1.00 2.07 H new ATOM 0 HG22 VAL C 23 12.966 -0.043 1.964 1.00 2.07 H new ATOM 0 HG23 VAL C 23 12.365 -1.099 0.664 1.00 2.07 H new ATOM 602 N VAL C 24 14.959 2.730 -1.608 1.00 1.50 N ATOM 603 CA VAL C 24 15.787 3.361 -2.643 1.00 1.60 C ATOM 604 C VAL C 24 17.036 2.505 -2.946 1.00 1.42 C ATOM 605 O VAL C 24 17.243 1.475 -2.300 1.00 1.38 O ATOM 606 CB VAL C 24 16.117 4.794 -2.155 1.00 2.21 C ATOM 607 CG1 VAL C 24 16.990 4.854 -0.891 1.00 2.39 C ATOM 608 CG2 VAL C 24 16.655 5.750 -3.225 1.00 4.12 C ATOM 0 H VAL C 24 15.108 3.154 -0.692 1.00 1.50 H new ATOM 0 HA VAL C 24 15.259 3.429 -3.594 1.00 1.60 H new ATOM 0 HB VAL C 24 15.126 5.162 -1.887 1.00 2.21 H new ATOM 0 HG11 VAL C 24 17.170 5.895 -0.622 1.00 2.39 H new ATOM 0 HG12 VAL C 24 16.478 4.351 -0.071 1.00 2.39 H new ATOM 0 HG13 VAL C 24 17.942 4.359 -1.082 1.00 2.39 H new ATOM 0 HG21 VAL C 24 16.853 6.724 -2.777 1.00 4.12 H new ATOM 0 HG22 VAL C 24 17.579 5.348 -3.641 1.00 4.12 H new ATOM 0 HG23 VAL C 24 15.917 5.859 -4.019 1.00 4.12 H new ATOM 618 N GLY C 25 17.882 2.939 -3.889 1.00 1.54 N ATOM 619 CA GLY C 25 19.215 2.373 -4.137 1.00 1.53 C ATOM 620 C GLY C 25 20.180 2.454 -2.944 1.00 1.89 C ATOM 621 O GLY C 25 19.817 2.899 -1.855 1.00 2.28 O ATOM 0 H GLY C 25 17.654 3.711 -4.515 1.00 1.54 H new ATOM 0 HA2 GLY C 25 19.103 1.328 -4.426 1.00 1.53 H new ATOM 0 HA3 GLY C 25 19.663 2.892 -4.985 1.00 1.53 H new ATOM 625 N LEU C 26 21.390 1.929 -3.158 1.00 1.92 N ATOM 626 CA LEU C 26 22.362 1.548 -2.123 1.00 2.30 C ATOM 627 C LEU C 26 23.578 2.489 -2.054 1.00 2.79 C ATOM 628 O LEU C 26 24.249 2.634 -3.098 1.00 2.84 O ATOM 629 CB LEU C 26 22.810 0.098 -2.419 1.00 2.22 C ATOM 630 CG LEU C 26 21.835 -1.010 -2.004 1.00 2.40 C ATOM 631 CD1 LEU C 26 20.460 -0.982 -2.678 1.00 3.87 C ATOM 632 CD2 LEU C 26 22.483 -2.365 -2.287 1.00 3.04 C ATOM 0 H LEU C 26 21.737 1.749 -4.100 1.00 1.92 H new ATOM 0 HA LEU C 26 21.882 1.625 -1.147 1.00 2.30 H new ATOM 0 HB2 LEU C 26 22.995 0.008 -3.489 1.00 2.22 H new ATOM 0 HB3 LEU C 26 23.761 -0.076 -1.916 1.00 2.22 H new ATOM 0 HG LEU C 26 21.643 -0.838 -0.945 1.00 2.40 H new ATOM 0 HD11 LEU C 26 19.856 -1.811 -2.308 1.00 3.87 H new ATOM 0 HD12 LEU C 26 19.962 -0.040 -2.449 1.00 3.87 H new ATOM 0 HD13 LEU C 26 20.582 -1.075 -3.757 1.00 3.87 H new ATOM 0 HD21 LEU C 26 21.800 -3.163 -1.996 1.00 3.04 H new ATOM 0 HD22 LEU C 26 22.705 -2.447 -3.351 1.00 3.04 H new ATOM 0 HD23 LEU C 26 23.407 -2.453 -1.716 1.00 3.04 H new