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= -0.835 K(o=-1.1,f=-6.7!) USER MOD Set 1.2: C 15 GLN : amide:sc= -0.263 K(o=-1.1,f=-2.5) USER MOD Single : A 15 GLN : amide:sc= -0.292 K(o=-0.29,f=-0.98) USER MOD Single : B 15 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.24) USER MOD Single : B 20 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.53) USER MOD Single : C 20 GLN : amide:sc= 0.687 K(o=0.69,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -18.139 -7.970 3.655 1.00 1.90 N ATOM 9 CA PRO A 14 -16.891 -7.770 2.923 1.00 1.61 C ATOM 10 C PRO A 14 -16.087 -6.619 3.536 1.00 1.30 C ATOM 11 O PRO A 14 -16.635 -5.807 4.274 1.00 1.32 O ATOM 12 CB PRO A 14 -17.303 -7.478 1.476 1.00 1.76 C ATOM 13 CG PRO A 14 -18.678 -6.833 1.631 1.00 1.94 C ATOM 14 CD PRO A 14 -19.274 -7.571 2.831 1.00 2.08 C ATOM 0 HA PRO A 14 -16.241 -8.644 2.970 1.00 1.61 H new ATOM 0 HB2 PRO A 14 -16.597 -6.809 0.983 1.00 1.76 H new ATOM 0 HB3 PRO A 14 -17.350 -8.389 0.879 1.00 1.76 H new ATOM 0 HG2 PRO A 14 -18.602 -5.761 1.814 1.00 1.94 H new ATOM 0 HG3 PRO A 14 -19.287 -6.961 0.736 1.00 1.94 H new ATOM 0 HD2 PRO A 14 -19.954 -6.927 3.388 1.00 2.08 H new ATOM 0 HD3 PRO A 14 -19.849 -8.440 2.510 1.00 2.08 H new ATOM 22 N GLN A 15 -14.796 -6.576 3.221 1.00 1.19 N ATOM 23 CA GLN A 15 -13.807 -5.558 3.601 1.00 1.05 C ATOM 24 C GLN A 15 -14.102 -4.156 3.034 1.00 0.93 C ATOM 25 O GLN A 15 -15.113 -3.917 2.381 1.00 1.22 O ATOM 26 CB GLN A 15 -12.372 -6.058 3.280 1.00 1.44 C ATOM 27 CG GLN A 15 -12.159 -6.858 1.981 1.00 1.44 C ATOM 28 CD GLN A 15 -13.013 -6.394 0.808 1.00 2.22 C ATOM 29 OE1 GLN A 15 -13.940 -7.079 0.415 1.00 3.32 O ATOM 30 NE2 GLN A 15 -12.795 -5.223 0.258 1.00 2.55 N ATOM 0 H GLN A 15 -14.375 -7.308 2.648 1.00 1.19 H new ATOM 0 HA GLN A 15 -13.884 -5.422 4.680 1.00 1.05 H new ATOM 0 HB2 GLN A 15 -11.715 -5.189 3.249 1.00 1.44 H new ATOM 0 HB3 GLN A 15 -12.040 -6.679 4.113 1.00 1.44 H new ATOM 0 HG2 GLN A 15 -11.108 -6.794 1.697 1.00 1.44 H new ATOM 0 HG3 GLN A 15 -12.373 -7.909 2.177 1.00 1.44 H new ATOM 0 HE21 GLN A 15 -12.021 -4.644 0.582 1.00 2.55 H new ATOM 0 HE22 GLN A 15 -13.400 -4.892 -0.493 1.00 2.55 H new ATOM 39 N GLY A 16 -13.223 -3.200 3.336 1.00 0.82 N ATOM 40 CA GLY A 16 -13.237 -1.833 2.810 1.00 0.87 C ATOM 41 C GLY A 16 -12.444 -1.638 1.520 1.00 0.96 C ATOM 42 O GLY A 16 -11.873 -2.579 0.963 1.00 1.29 O ATOM 0 H GLY A 16 -12.449 -3.363 3.980 1.00 0.82 H new ATOM 0 HA2 GLY A 16 -14.271 -1.537 2.633 1.00 0.87 H new ATOM 0 HA3 GLY A 16 -12.839 -1.161 3.570 1.00 0.87 H new ATOM 46 N ILE A 17 -12.427 -0.390 1.044 1.00 1.09 N ATOM 47 CA ILE A 17 -11.856 -0.015 -0.261 1.00 1.39 C ATOM 48 C ILE A 17 -10.342 -0.249 -0.255 1.00 1.36 C ATOM 49 O ILE A 17 -9.666 0.165 0.688 1.00 1.31 O ATOM 50 CB ILE A 17 -12.171 1.459 -0.636 1.00 1.74 C ATOM 51 CG1 ILE A 17 -13.603 1.896 -0.262 1.00 2.02 C ATOM 52 CG2 ILE A 17 -11.880 1.686 -2.133 1.00 2.07 C ATOM 53 CD1 ILE A 17 -13.912 3.362 -0.588 1.00 2.43 C ATOM 0 H ILE A 17 -12.814 0.402 1.558 1.00 1.09 H new ATOM 0 HA ILE A 17 -12.320 -0.647 -1.018 1.00 1.39 H new ATOM 0 HB ILE A 17 -11.515 2.093 -0.040 1.00 1.74 H new ATOM 0 HG12 ILE A 17 -14.315 1.260 -0.787 1.00 2.02 H new ATOM 0 HG13 ILE A 17 -13.755 1.732 0.805 1.00 2.02 H new ATOM 0 HG21 ILE A 17 -12.102 2.721 -2.394 1.00 2.07 H new ATOM 0 HG22 ILE A 17 -10.829 1.478 -2.335 1.00 2.07 H new ATOM 0 HG23 ILE A 17 -12.503 1.020 -2.730 1.00 2.07 H new ATOM 0 HD11 ILE A 17 -14.937 3.592 -0.296 1.00 2.43 H new ATOM 0 HD12 ILE A 17 -13.225 4.009 -0.042 1.00 2.43 H new ATOM 0 HD13 ILE A 17 -13.794 3.529 -1.659 1.00 2.43 H new ATOM 65 N ALA A 18 -9.809 -0.869 -1.309 1.00 1.54 N ATOM 66 CA ALA A 18 -8.374 -1.042 -1.506 1.00 1.71 C ATOM 67 C ALA A 18 -7.631 0.306 -1.452 1.00 1.81 C ATOM 68 O ALA A 18 -8.021 1.273 -2.110 1.00 2.34 O ATOM 69 CB ALA A 18 -8.130 -1.778 -2.829 1.00 2.04 C ATOM 0 H ALA A 18 -10.372 -1.270 -2.059 1.00 1.54 H new ATOM 0 HA ALA A 18 -7.972 -1.646 -0.692 1.00 1.71 H new ATOM 0 HB1 ALA A 18 -7.059 -1.909 -2.980 1.00 2.04 H new ATOM 0 HB2 ALA A 18 -8.614 -2.754 -2.797 1.00 2.04 H new ATOM 0 HB3 ALA A 18 -8.544 -1.195 -3.652 1.00 2.04 H new ATOM 75 N GLY A 19 -6.577 0.335 -0.640 1.00 1.42 N ATOM 76 CA GLY A 19 -5.718 1.474 -0.344 1.00 1.37 C ATOM 77 C GLY A 19 -4.797 1.842 -1.498 1.00 1.22 C ATOM 78 O GLY A 19 -4.652 1.126 -2.491 1.00 1.47 O ATOM 0 H GLY A 19 -6.281 -0.500 -0.135 1.00 1.42 H new ATOM 0 HA2 GLY A 19 -6.339 2.334 -0.094 1.00 1.37 H new ATOM 0 HA3 GLY A 19 -5.116 1.248 0.536 1.00 1.37 H new ATOM 82 N GLN A 20 -4.203 3.023 -1.382 1.00 1.12 N ATOM 83 CA GLN A 20 -3.591 3.699 -2.519 1.00 1.17 C ATOM 84 C GLN A 20 -2.187 3.123 -2.732 1.00 1.11 C ATOM 85 O GLN A 20 -1.331 3.261 -1.864 1.00 1.24 O ATOM 86 CB GLN A 20 -3.606 5.231 -2.318 1.00 1.22 C ATOM 87 CG GLN A 20 -4.984 5.808 -1.908 1.00 1.19 C ATOM 88 CD GLN A 20 -5.327 5.613 -0.425 1.00 2.75 C ATOM 89 OE1 GLN A 20 -4.515 5.207 0.385 1.00 4.13 O ATOM 90 NE2 GLN A 20 -6.537 5.835 0.016 1.00 3.50 N ATOM 0 H GLN A 20 -4.132 3.536 -0.503 1.00 1.12 H new ATOM 0 HA GLN A 20 -4.165 3.520 -3.428 1.00 1.17 H new ATOM 0 HB2 GLN A 20 -2.874 5.492 -1.554 1.00 1.22 H new ATOM 0 HB3 GLN A 20 -3.286 5.710 -3.243 1.00 1.22 H new ATOM 0 HG2 GLN A 20 -5.003 6.873 -2.138 1.00 1.19 H new ATOM 0 HG3 GLN A 20 -5.758 5.338 -2.514 1.00 1.19 H new ATOM 0 HE21 GLN A 20 -7.257 6.176 -0.621 1.00 3.50 H new ATOM 0 HE22 GLN A 20 -6.761 5.667 0.997 1.00 3.50 H new ATOM 99 N ARG A 21 -1.969 2.430 -3.856 1.00 1.10 N ATOM 100 CA ARG A 21 -0.730 1.698 -4.147 1.00 1.14 C ATOM 101 C ARG A 21 0.521 2.559 -3.915 1.00 1.06 C ATOM 102 O ARG A 21 0.622 3.670 -4.435 1.00 1.21 O ATOM 103 CB ARG A 21 -0.778 1.182 -5.591 1.00 1.42 C ATOM 104 CG ARG A 21 0.362 0.197 -5.877 1.00 1.52 C ATOM 105 CD ARG A 21 0.337 -0.269 -7.330 1.00 2.10 C ATOM 106 NE ARG A 21 1.444 -1.204 -7.581 1.00 2.48 N ATOM 107 CZ ARG A 21 1.689 -1.858 -8.709 1.00 3.23 C ATOM 108 NH1 ARG A 21 0.962 -1.690 -9.798 1.00 3.71 N ATOM 109 NH2 ARG A 21 2.698 -2.700 -8.752 1.00 4.05 N ATOM 0 H ARG A 21 -2.661 2.361 -4.602 1.00 1.10 H new ATOM 0 HA ARG A 21 -0.659 0.857 -3.458 1.00 1.14 H new ATOM 0 HB2 ARG A 21 -1.736 0.694 -5.772 1.00 1.42 H new ATOM 0 HB3 ARG A 21 -0.714 2.023 -6.281 1.00 1.42 H new ATOM 0 HG2 ARG A 21 1.319 0.672 -5.661 1.00 1.52 H new ATOM 0 HG3 ARG A 21 0.277 -0.664 -5.215 1.00 1.52 H new ATOM 0 HD2 ARG A 21 -0.615 -0.753 -7.548 1.00 2.10 H new ATOM 0 HD3 ARG A 21 0.418 0.590 -7.997 1.00 2.10 H new ATOM 0 HE ARG A 21 2.090 -1.366 -6.808 1.00 2.48 H new ATOM 0 HH11 ARG A 21 0.178 -1.037 -9.792 1.00 3.71 H new ATOM 0 HH12 ARG A 21 1.184 -2.213 -10.645 1.00 3.71 H new ATOM 0 HH21 ARG A 21 3.279 -2.842 -7.926 1.00 4.05 H new ATOM 0 HH22 ARG A 21 2.900 -3.211 -9.612 1.00 4.05 H new ATOM 123 N GLY A 22 1.490 2.010 -3.179 1.00 1.03 N ATOM 124 CA GLY A 22 2.696 2.709 -2.732 1.00 1.11 C ATOM 125 C GLY A 22 3.675 2.993 -3.862 1.00 1.27 C ATOM 126 O GLY A 22 3.841 2.196 -4.783 1.00 1.66 O ATOM 0 H GLY A 22 1.456 1.039 -2.869 1.00 1.03 H new ATOM 0 HA2 GLY A 22 2.410 3.650 -2.262 1.00 1.11 H new ATOM 0 HA3 GLY A 22 3.194 2.110 -1.970 1.00 1.11 H new ATOM 130 N VAL A 23 4.349 4.134 -3.747 1.00 1.25 N ATOM 131 CA VAL A 23 5.355 4.611 -4.711 1.00 1.46 C ATOM 132 C VAL A 23 6.569 3.671 -4.774 1.00 1.30 C ATOM 133 O VAL A 23 6.800 2.871 -3.866 1.00 1.28 O ATOM 134 CB VAL A 23 5.795 6.076 -4.454 1.00 1.76 C ATOM 135 CG1 VAL A 23 4.590 7.030 -4.514 1.00 2.20 C ATOM 136 CG2 VAL A 23 6.529 6.261 -3.116 1.00 2.07 C ATOM 0 H VAL A 23 4.213 4.773 -2.964 1.00 1.25 H new ATOM 0 HA VAL A 23 4.867 4.600 -5.685 1.00 1.46 H new ATOM 0 HB VAL A 23 6.499 6.320 -5.249 1.00 1.76 H new ATOM 0 HG11 VAL A 23 4.925 8.051 -4.331 1.00 2.20 H new ATOM 0 HG12 VAL A 23 4.128 6.971 -5.499 1.00 2.20 H new ATOM 0 HG13 VAL A 23 3.862 6.745 -3.754 1.00 2.20 H new ATOM 0 HG21 VAL A 23 6.810 7.307 -2.997 1.00 2.07 H new ATOM 0 HG22 VAL A 23 5.873 5.966 -2.297 1.00 2.07 H new ATOM 0 HG23 VAL A 23 7.425 5.641 -3.104 1.00 2.07 H new ATOM 146 N VAL A 24 7.338 3.783 -5.859 1.00 1.35 N ATOM 147 CA VAL A 24 8.574 3.023 -6.112 1.00 1.29 C ATOM 148 C VAL A 24 9.544 3.010 -4.922 1.00 1.12 C ATOM 149 O VAL A 24 9.532 3.887 -4.055 1.00 1.23 O ATOM 150 CB VAL A 24 9.314 3.517 -7.379 1.00 1.59 C ATOM 151 CG1 VAL A 24 8.461 3.222 -8.624 1.00 2.10 C ATOM 152 CG2 VAL A 24 9.665 5.015 -7.331 1.00 1.87 C ATOM 0 H VAL A 24 7.113 4.428 -6.616 1.00 1.35 H new ATOM 0 HA VAL A 24 8.239 1.998 -6.271 1.00 1.29 H new ATOM 0 HB VAL A 24 10.258 2.975 -7.426 1.00 1.59 H new ATOM 0 HG11 VAL A 24 8.984 3.571 -9.514 1.00 2.10 H new ATOM 0 HG12 VAL A 24 8.289 2.148 -8.701 1.00 2.10 H new ATOM 0 HG13 VAL A 24 7.504 3.738 -8.540 1.00 2.10 H new ATOM 0 HG21 VAL A 24 10.182 5.297 -8.248 1.00 1.87 H new ATOM 0 HG22 VAL A 24 8.750 5.600 -7.235 1.00 1.87 H new ATOM 0 HG23 VAL A 24 10.312 5.210 -6.475 1.00 1.87 H new ATOM 162 N GLY A 25 10.410 1.998 -4.902 1.00 1.06 N ATOM 163 CA GLY A 25 11.626 1.999 -4.101 1.00 1.05 C ATOM 164 C GLY A 25 12.665 2.984 -4.632 1.00 1.12 C ATOM 165 O GLY A 25 12.475 3.608 -5.675 1.00 1.42 O ATOM 0 H GLY A 25 10.283 1.146 -5.449 1.00 1.06 H new ATOM 0 HA2 GLY A 25 11.380 2.254 -3.070 1.00 1.05 H new ATOM 0 HA3 GLY A 25 12.052 0.996 -4.089 1.00 1.05 H new ATOM 169 N LEU A 26 13.753 3.152 -3.883 1.00 1.31 N ATOM 170 CA LEU A 26 14.833 4.082 -4.217 1.00 1.70 C ATOM 171 C LEU A 26 16.111 3.313 -4.587 1.00 1.45 C ATOM 172 O LEU A 26 16.248 2.154 -4.191 1.00 1.10 O ATOM 173 CB LEU A 26 15.086 5.034 -3.030 1.00 2.36 C ATOM 174 CG LEU A 26 13.874 5.892 -2.614 1.00 3.03 C ATOM 175 CD1 LEU A 26 14.255 6.773 -1.417 1.00 3.89 C ATOM 176 CD2 LEU A 26 13.357 6.788 -3.752 1.00 3.08 C ATOM 0 H LEU A 26 13.913 2.640 -3.015 1.00 1.31 H new ATOM 0 HA LEU A 26 14.538 4.675 -5.083 1.00 1.70 H new ATOM 0 HB2 LEU A 26 15.406 4.443 -2.172 1.00 2.36 H new ATOM 0 HB3 LEU A 26 15.912 5.698 -3.286 1.00 2.36 H new ATOM 0 HG LEU A 26 13.072 5.202 -2.350 1.00 3.03 H new ATOM 0 HD11 LEU A 26 13.398 7.379 -1.124 1.00 3.89 H new ATOM 0 HD12 LEU A 26 14.556 6.141 -0.581 1.00 3.89 H new ATOM 0 HD13 LEU A 26 15.083 7.426 -1.694 1.00 3.89 H new ATOM 0 HD21 LEU A 26 12.504 7.368 -3.400 1.00 3.08 H new ATOM 0 HD22 LEU A 26 14.149 7.465 -4.070 1.00 3.08 H new ATOM 0 HD23 LEU A 26 13.051 6.167 -4.594 1.00 3.08 H new ATOM 188 N PRO A 27 17.038 3.940 -5.330 1.00 1.81 N ATOM 189 CA PRO A 27 18.432 3.530 -5.380 1.00 1.83 C ATOM 190 C PRO A 27 19.162 4.099 -4.154 1.00 2.12 C ATOM 191 O PRO A 27 18.522 4.494 -3.172 1.00 2.37 O ATOM 192 CB PRO A 27 18.923 4.119 -6.710 1.00 2.29 C ATOM 193 CG PRO A 27 18.205 5.467 -6.755 1.00 2.74 C ATOM 194 CD PRO A 27 16.851 5.157 -6.115 1.00 2.38 C ATOM 0 HA PRO A 27 18.602 2.454 -5.345 1.00 1.83 H new ATOM 0 HB2 PRO A 27 20.007 4.235 -6.728 1.00 2.29 H new ATOM 0 HB3 PRO A 27 18.656 3.488 -7.557 1.00 2.29 H new ATOM 0 HG2 PRO A 27 18.748 6.232 -6.200 1.00 2.74 H new ATOM 0 HG3 PRO A 27 18.095 5.832 -7.776 1.00 2.74 H new ATOM 0 HD2 PRO A 27 16.522 5.981 -5.482 1.00 2.38 H new ATOM 0 HD3 PRO A 27 16.084 5.015 -6.877 1.00 2.38 H new ATOM 202 N GLY A 28 20.494 4.169 -4.234 1.00 2.28 N ATOM 203 CA GLY A 28 21.268 5.176 -3.489 1.00 2.82 C ATOM 204 C GLY A 28 21.057 6.600 -4.011 1.00 3.43 C ATOM 205 O GLY A 28 21.134 6.785 -5.245 1.00 3.64 O ATOM 206 OXT GLY A 28 20.833 7.496 -3.166 1.00 3.91 O ATOM 0 H GLY A 28 21.061 3.543 -4.805 1.00 2.28 H new ATOM 0 HA2 GLY A 28 20.988 5.136 -2.436 1.00 2.82 H new ATOM 0 HA3 GLY A 28 22.328 4.927 -3.547 1.00 2.82 H new ATOM 211 N PRO B 12 -18.979 -2.973 9.966 1.00 2.17 N ATOM 212 CA PRO B 12 -19.785 -3.307 8.769 1.00 1.77 C ATOM 213 C PRO B 12 -19.062 -4.323 7.861 1.00 1.41 C ATOM 214 O PRO B 12 -19.115 -5.524 8.141 1.00 1.49 O ATOM 215 CB PRO B 12 -20.174 -1.953 8.146 1.00 1.71 C ATOM 216 CG PRO B 12 -20.136 -0.961 9.320 1.00 1.77 C ATOM 217 CD PRO B 12 -19.687 -1.801 10.514 1.00 2.10 C ATOM 0 HA PRO B 12 -20.705 -3.847 8.993 1.00 1.77 H new ATOM 0 HB2 PRO B 12 -19.477 -1.664 7.360 1.00 1.71 H new ATOM 0 HB3 PRO B 12 -21.165 -1.995 7.694 1.00 1.71 H new ATOM 0 HG2 PRO B 12 -19.442 -0.143 9.126 1.00 1.77 H new ATOM 0 HG3 PRO B 12 -21.115 -0.514 9.494 1.00 1.77 H new ATOM 0 HD2 PRO B 12 -19.033 -1.225 11.168 1.00 2.10 H new ATOM 0 HD3 PRO B 12 -20.543 -2.111 11.113 1.00 2.10 H new ATOM 225 N GLY B 13 -18.270 -3.874 6.885 1.00 1.20 N ATOM 226 CA GLY B 13 -16.912 -4.411 6.752 1.00 1.07 C ATOM 227 C GLY B 13 -16.021 -4.017 7.949 1.00 1.16 C ATOM 228 O GLY B 13 -16.407 -3.117 8.705 1.00 1.38 O ATOM 0 H GLY B 13 -18.530 -3.167 6.198 1.00 1.20 H new ATOM 0 HA2 GLY B 13 -16.957 -5.497 6.674 1.00 1.07 H new ATOM 0 HA3 GLY B 13 -16.464 -4.043 5.829 1.00 1.07 H new ATOM 232 N PRO B 14 -14.882 -4.703 8.150 1.00 1.21 N ATOM 233 CA PRO B 14 -13.911 -4.422 9.210 1.00 1.49 C ATOM 234 C PRO B 14 -13.034 -3.196 8.913 1.00 1.67 C ATOM 235 O PRO B 14 -12.928 -2.298 9.739 1.00 3.22 O ATOM 236 CB PRO B 14 -13.057 -5.697 9.300 1.00 1.65 C ATOM 237 CG PRO B 14 -13.141 -6.308 7.895 1.00 1.51 C ATOM 238 CD PRO B 14 -14.570 -5.962 7.493 1.00 1.28 C ATOM 0 HA PRO B 14 -14.416 -4.179 10.145 1.00 1.49 H new ATOM 0 HB2 PRO B 14 -12.027 -5.468 9.573 1.00 1.65 H new ATOM 0 HB3 PRO B 14 -13.442 -6.382 10.055 1.00 1.65 H new ATOM 0 HG2 PRO B 14 -12.408 -5.874 7.215 1.00 1.51 H new ATOM 0 HG3 PRO B 14 -12.968 -7.384 7.905 1.00 1.51 H new ATOM 0 HD2 PRO B 14 -14.658 -5.869 6.411 1.00 1.28 H new ATOM 0 HD3 PRO B 14 -15.262 -6.745 7.803 1.00 1.28 H new ATOM 246 N GLN B 15 -12.386 -3.180 7.747 1.00 1.00 N ATOM 247 CA GLN B 15 -11.248 -2.355 7.352 1.00 1.01 C ATOM 248 C GLN B 15 -10.946 -2.689 5.883 1.00 0.77 C ATOM 249 O GLN B 15 -11.360 -3.753 5.409 1.00 1.09 O ATOM 250 CB GLN B 15 -10.037 -2.664 8.263 1.00 1.59 C ATOM 251 CG GLN B 15 -9.076 -1.478 8.445 1.00 1.71 C ATOM 252 CD GLN B 15 -9.709 -0.240 9.092 1.00 2.60 C ATOM 253 OE1 GLN B 15 -9.292 0.877 8.861 1.00 3.40 O ATOM 254 NE2 GLN B 15 -10.763 -0.353 9.874 1.00 3.69 N ATOM 0 H GLN B 15 -12.671 -3.800 6.989 1.00 1.00 H new ATOM 0 HA GLN B 15 -11.465 -1.292 7.456 1.00 1.01 H new ATOM 0 HB2 GLN B 15 -10.401 -2.977 9.241 1.00 1.59 H new ATOM 0 HB3 GLN B 15 -9.485 -3.505 7.844 1.00 1.59 H new ATOM 0 HG2 GLN B 15 -8.233 -1.800 9.056 1.00 1.71 H new ATOM 0 HG3 GLN B 15 -8.675 -1.198 7.471 1.00 1.71 H new ATOM 0 HE21 GLN B 15 -11.141 -1.275 10.090 1.00 3.69 H new ATOM 0 HE22 GLN B 15 -11.201 0.482 10.263 1.00 3.69 H new ATOM 263 N GLY B 16 -10.254 -1.807 5.157 1.00 0.69 N ATOM 264 CA GLY B 16 -9.864 -2.016 3.757 1.00 0.70 C ATOM 265 C GLY B 16 -8.485 -2.647 3.610 1.00 0.90 C ATOM 266 O GLY B 16 -7.626 -2.512 4.482 1.00 1.03 O ATOM 0 H GLY B 16 -9.943 -0.911 5.531 1.00 0.69 H new ATOM 0 HA2 GLY B 16 -10.603 -2.654 3.271 1.00 0.70 H new ATOM 0 HA3 GLY B 16 -9.877 -1.059 3.235 1.00 0.70 H new ATOM 270 N ILE B 17 -8.262 -3.324 2.482 1.00 1.16 N ATOM 271 CA ILE B 17 -6.927 -3.853 2.127 1.00 1.50 C ATOM 272 C ILE B 17 -5.982 -2.678 1.835 1.00 1.55 C ATOM 273 O ILE B 17 -6.359 -1.793 1.079 1.00 1.56 O ATOM 274 CB ILE B 17 -7.011 -4.816 0.918 1.00 1.84 C ATOM 275 CG1 ILE B 17 -8.086 -5.920 1.079 1.00 2.05 C ATOM 276 CG2 ILE B 17 -5.637 -5.448 0.632 1.00 2.39 C ATOM 277 CD1 ILE B 17 -7.956 -6.789 2.339 1.00 2.69 C ATOM 0 H ILE B 17 -8.986 -3.524 1.791 1.00 1.16 H new ATOM 0 HA ILE B 17 -6.535 -4.428 2.966 1.00 1.50 H new ATOM 0 HB ILE B 17 -7.319 -4.207 0.068 1.00 1.84 H new ATOM 0 HG12 ILE B 17 -9.069 -5.448 1.084 1.00 2.05 H new ATOM 0 HG13 ILE B 17 -8.048 -6.570 0.205 1.00 2.05 H new ATOM 0 HG21 ILE B 17 -5.717 -6.122 -0.221 1.00 2.39 H new ATOM 0 HG22 ILE B 17 -4.915 -4.663 0.408 1.00 2.39 H new ATOM 0 HG23 ILE B 17 -5.305 -6.008 1.506 1.00 2.39 H new ATOM 0 HD11 ILE B 17 -8.756 -7.529 2.355 1.00 2.69 H new ATOM 0 HD12 ILE B 17 -6.992 -7.297 2.333 1.00 2.69 H new ATOM 0 HD13 ILE B 17 -8.028 -6.158 3.225 1.00 2.69 H new ATOM 289 N ALA B 18 -4.785 -2.639 2.422 1.00 1.67 N ATOM 290 CA ALA B 18 -3.866 -1.505 2.286 1.00 1.74 C ATOM 291 C ALA B 18 -3.190 -1.411 0.900 1.00 1.84 C ATOM 292 O ALA B 18 -3.197 -2.358 0.109 1.00 2.12 O ATOM 293 CB ALA B 18 -2.840 -1.581 3.427 1.00 1.83 C ATOM 0 H ALA B 18 -4.424 -3.393 3.006 1.00 1.67 H new ATOM 0 HA ALA B 18 -4.444 -0.584 2.361 1.00 1.74 H new ATOM 0 HB1 ALA B 18 -2.144 -0.746 3.347 1.00 1.83 H new ATOM 0 HB2 ALA B 18 -3.357 -1.532 4.385 1.00 1.83 H new ATOM 0 HB3 ALA B 18 -2.290 -2.520 3.360 1.00 1.83 H new ATOM 299 N GLY B 19 -2.565 -0.261 0.628 1.00 1.66 N ATOM 300 CA GLY B 19 -1.834 0.008 -0.612 1.00 1.75 C ATOM 301 C GLY B 19 -0.493 -0.727 -0.673 1.00 1.77 C ATOM 302 O GLY B 19 0.437 -0.417 0.071 1.00 2.21 O ATOM 0 H GLY B 19 -2.554 0.525 1.278 1.00 1.66 H new ATOM 0 HA2 GLY B 19 -2.447 -0.289 -1.463 1.00 1.75 H new ATOM 0 HA3 GLY B 19 -1.661 1.080 -0.703 1.00 1.75 H new ATOM 306 N GLN B 20 -0.368 -1.679 -1.599 1.00 1.71 N ATOM 307 CA GLN B 20 0.860 -2.452 -1.810 1.00 1.92 C ATOM 308 C GLN B 20 2.022 -1.592 -2.328 1.00 1.75 C ATOM 309 O GLN B 20 1.829 -0.728 -3.176 1.00 1.77 O ATOM 310 CB GLN B 20 0.593 -3.605 -2.793 1.00 2.49 C ATOM 311 CG GLN B 20 -0.474 -4.588 -2.289 1.00 2.85 C ATOM 312 CD GLN B 20 -0.044 -5.273 -0.994 1.00 3.14 C ATOM 313 OE1 GLN B 20 -0.162 -4.735 0.092 1.00 4.61 O ATOM 314 NE2 GLN B 20 0.528 -6.453 -1.042 1.00 3.63 N ATOM 0 H GLN B 20 -1.125 -1.939 -2.232 1.00 1.71 H new ATOM 0 HA GLN B 20 1.157 -2.846 -0.838 1.00 1.92 H new ATOM 0 HB2 GLN B 20 0.276 -3.193 -3.751 1.00 2.49 H new ATOM 0 HB3 GLN B 20 1.522 -4.146 -2.971 1.00 2.49 H new ATOM 0 HG2 GLN B 20 -1.411 -4.056 -2.125 1.00 2.85 H new ATOM 0 HG3 GLN B 20 -0.665 -5.341 -3.053 1.00 2.85 H new ATOM 0 HE21 GLN B 20 0.641 -6.929 -1.937 1.00 3.63 H new ATOM 0 HE22 GLN B 20 0.859 -6.894 -0.184 1.00 3.63 H new ATOM 323 N ARG B 21 3.238 -1.869 -1.845 1.00 1.75 N ATOM 324 CA ARG B 21 4.467 -1.118 -2.152 1.00 1.61 C ATOM 325 C ARG B 21 4.883 -1.124 -3.635 1.00 1.62 C ATOM 326 O ARG B 21 4.573 -2.049 -4.390 1.00 1.85 O ATOM 327 CB ARG B 21 5.620 -1.672 -1.286 1.00 1.80 C ATOM 328 CG ARG B 21 5.986 -0.697 -0.163 1.00 1.83 C ATOM 329 CD ARG B 21 6.956 -1.323 0.845 1.00 1.81 C ATOM 330 NE ARG B 21 7.204 -0.417 1.979 1.00 3.08 N ATOM 331 CZ ARG B 21 6.432 -0.282 3.052 1.00 4.14 C ATOM 332 NH1 ARG B 21 5.277 -0.899 3.178 1.00 4.44 N ATOM 333 NH2 ARG B 21 6.780 0.512 4.038 1.00 5.66 N ATOM 0 H ARG B 21 3.403 -2.648 -1.208 1.00 1.75 H new ATOM 0 HA ARG B 21 4.250 -0.075 -1.920 1.00 1.61 H new ATOM 0 HB2 ARG B 21 5.329 -2.631 -0.858 1.00 1.80 H new ATOM 0 HB3 ARG B 21 6.493 -1.854 -1.912 1.00 1.80 H new ATOM 0 HG2 ARG B 21 6.436 0.198 -0.592 1.00 1.83 H new ATOM 0 HG3 ARG B 21 5.079 -0.382 0.354 1.00 1.83 H new ATOM 0 HD2 ARG B 21 6.547 -2.264 1.211 1.00 1.81 H new ATOM 0 HD3 ARG B 21 7.899 -1.556 0.350 1.00 1.81 H new ATOM 0 HE ARG B 21 8.045 0.159 1.937 1.00 3.08 H new ATOM 0 HH11 ARG B 21 4.942 -1.511 2.434 1.00 4.44 H new ATOM 0 HH12 ARG B 21 4.717 -0.766 4.020 1.00 4.44 H new ATOM 0 HH21 ARG B 21 7.654 1.036 3.987 1.00 5.66 H new ATOM 0 HH22 ARG B 21 6.177 0.605 4.855 1.00 5.66 H new ATOM 347 N GLY B 22 5.708 -0.136 -4.005 1.00 1.52 N ATOM 348 CA GLY B 22 6.503 -0.107 -5.241 1.00 1.65 C ATOM 349 C GLY B 22 7.897 -0.735 -5.078 1.00 1.43 C ATOM 350 O GLY B 22 8.241 -1.245 -4.012 1.00 1.74 O ATOM 0 H GLY B 22 5.846 0.696 -3.431 1.00 1.52 H new ATOM 0 HA2 GLY B 22 5.962 -0.636 -6.026 1.00 1.65 H new ATOM 0 HA3 GLY B 22 6.613 0.926 -5.571 1.00 1.65 H new ATOM 354 N VAL B 23 8.684 -0.732 -6.156 1.00 1.46 N ATOM 355 CA VAL B 23 9.828 -1.646 -6.358 1.00 1.55 C ATOM 356 C VAL B 23 11.205 -0.975 -6.336 1.00 1.35 C ATOM 357 O VAL B 23 11.349 0.164 -6.760 1.00 1.70 O ATOM 358 CB VAL B 23 9.687 -2.443 -7.673 1.00 2.34 C ATOM 359 CG1 VAL B 23 8.547 -3.471 -7.556 1.00 3.15 C ATOM 360 CG2 VAL B 23 9.448 -1.550 -8.905 1.00 2.71 C ATOM 0 H VAL B 23 8.548 -0.085 -6.932 1.00 1.46 H new ATOM 0 HA VAL B 23 9.787 -2.311 -5.495 1.00 1.55 H new ATOM 0 HB VAL B 23 10.640 -2.950 -7.824 1.00 2.34 H new ATOM 0 HG11 VAL B 23 8.460 -4.025 -8.490 1.00 3.15 H new ATOM 0 HG12 VAL B 23 8.763 -4.163 -6.742 1.00 3.15 H new ATOM 0 HG13 VAL B 23 7.610 -2.953 -7.352 1.00 3.15 H new ATOM 0 HG21 VAL B 23 9.358 -2.174 -9.794 1.00 2.71 H new ATOM 0 HG22 VAL B 23 8.530 -0.979 -8.768 1.00 2.71 H new ATOM 0 HG23 VAL B 23 10.287 -0.865 -9.026 1.00 2.71 H new ATOM 370 N VAL B 24 12.192 -1.725 -5.836 1.00 1.28 N ATOM 371 CA VAL B 24 13.568 -1.309 -5.500 1.00 1.32 C ATOM 372 C VAL B 24 14.347 -0.627 -6.639 1.00 1.30 C ATOM 373 O VAL B 24 14.109 -0.909 -7.812 1.00 1.41 O ATOM 374 CB VAL B 24 14.344 -2.534 -4.953 1.00 1.80 C ATOM 375 CG1 VAL B 24 14.669 -3.589 -6.023 1.00 3.71 C ATOM 376 CG2 VAL B 24 15.602 -2.155 -4.158 1.00 2.96 C ATOM 0 H VAL B 24 12.044 -2.715 -5.639 1.00 1.28 H new ATOM 0 HA VAL B 24 13.476 -0.532 -4.741 1.00 1.32 H new ATOM 0 HB VAL B 24 13.647 -2.996 -4.254 1.00 1.80 H new ATOM 0 HG11 VAL B 24 15.212 -4.416 -5.566 1.00 3.71 H new ATOM 0 HG12 VAL B 24 13.742 -3.961 -6.460 1.00 3.71 H new ATOM 0 HG13 VAL B 24 15.283 -3.139 -6.803 1.00 3.71 H new ATOM 0 HG21 VAL B 24 16.096 -3.060 -3.805 1.00 2.96 H new ATOM 0 HG22 VAL B 24 16.283 -1.597 -4.800 1.00 2.96 H new ATOM 0 HG23 VAL B 24 15.321 -1.539 -3.304 1.00 2.96 H new ATOM 386 N GLY B 25 15.300 0.240 -6.269 1.00 1.44 N ATOM 387 CA GLY B 25 16.375 0.718 -7.143 1.00 1.65 C ATOM 388 C GLY B 25 17.563 -0.246 -7.131 1.00 1.68 C ATOM 389 O GLY B 25 17.378 -1.439 -7.352 1.00 1.99 O ATOM 0 H GLY B 25 15.344 0.637 -5.330 1.00 1.44 H new ATOM 0 HA2 GLY B 25 16.000 0.825 -8.161 1.00 1.65 H new ATOM 0 HA3 GLY B 25 16.701 1.706 -6.817 1.00 1.65 H new ATOM 393 N LEU B 26 18.781 0.262 -6.904 1.00 1.54 N ATOM 394 CA LEU B 26 20.044 -0.456 -7.088 1.00 1.73 C ATOM 395 C LEU B 26 21.242 0.338 -6.523 1.00 1.68 C ATOM 396 O LEU B 26 21.126 1.562 -6.359 1.00 1.68 O ATOM 397 CB LEU B 26 20.266 -0.836 -8.578 1.00 2.25 C ATOM 398 CG LEU B 26 20.624 0.305 -9.559 1.00 2.69 C ATOM 399 CD1 LEU B 26 21.055 -0.311 -10.900 1.00 3.36 C ATOM 400 CD2 LEU B 26 19.458 1.270 -9.826 1.00 2.82 C ATOM 0 H LEU B 26 18.916 1.218 -6.576 1.00 1.54 H new ATOM 0 HA LEU B 26 19.975 -1.383 -6.518 1.00 1.73 H new ATOM 0 HB2 LEU B 26 21.062 -1.579 -8.621 1.00 2.25 H new ATOM 0 HB3 LEU B 26 19.359 -1.320 -8.941 1.00 2.25 H new ATOM 0 HG LEU B 26 21.425 0.881 -9.095 1.00 2.69 H new ATOM 0 HD11 LEU B 26 21.310 0.484 -11.600 1.00 3.36 H new ATOM 0 HD12 LEU B 26 21.924 -0.950 -10.744 1.00 3.36 H new ATOM 0 HD13 LEU B 26 20.237 -0.905 -11.307 1.00 3.36 H new ATOM 0 HD21 LEU B 26 19.779 2.045 -10.522 1.00 2.82 H new ATOM 0 HD22 LEU B 26 18.621 0.720 -10.256 1.00 2.82 H new ATOM 0 HD23 LEU B 26 19.145 1.731 -8.889 1.00 2.82 H new ATOM 412 N PRO B 27 22.367 -0.352 -6.249 1.00 1.82 N ATOM 413 CA PRO B 27 23.713 0.214 -6.196 1.00 2.05 C ATOM 414 C PRO B 27 24.396 0.216 -7.589 1.00 2.52 C ATOM 415 O PRO B 27 23.826 -0.374 -8.540 1.00 2.69 O ATOM 416 CB PRO B 27 24.438 -0.710 -5.213 1.00 2.09 C ATOM 417 CG PRO B 27 23.919 -2.081 -5.640 1.00 2.19 C ATOM 418 CD PRO B 27 22.466 -1.791 -6.029 1.00 1.98 C ATOM 0 HA PRO B 27 23.721 1.259 -5.887 1.00 2.05 H new ATOM 0 HB2 PRO B 27 25.522 -0.636 -5.304 1.00 2.09 H new ATOM 0 HB3 PRO B 27 24.189 -0.482 -4.177 1.00 2.09 H new ATOM 0 HG2 PRO B 27 24.488 -2.486 -6.477 1.00 2.19 H new ATOM 0 HG3 PRO B 27 23.983 -2.807 -4.830 1.00 2.19 H new ATOM 0 HD2 PRO B 27 22.190 -2.340 -6.930 1.00 1.98 H new ATOM 0 HD3 PRO B 27 21.784 -2.109 -5.241 1.00 1.98 H new ATOM 427 N PRO C 11 -22.905 -1.223 4.782 1.00 2.24 N ATOM 428 CA PRO C 11 -21.804 -0.801 3.877 1.00 1.95 C ATOM 429 C PRO C 11 -20.560 -1.706 4.040 1.00 1.55 C ATOM 430 O PRO C 11 -20.500 -2.452 5.031 1.00 1.55 O ATOM 431 CB PRO C 11 -21.483 0.666 4.210 1.00 2.06 C ATOM 432 CG PRO C 11 -21.858 0.775 5.686 1.00 2.22 C ATOM 433 CD PRO C 11 -23.100 -0.111 5.744 1.00 2.47 C ATOM 0 HA PRO C 11 -22.109 -0.896 2.835 1.00 1.95 H new ATOM 0 HB2 PRO C 11 -20.431 0.896 4.043 1.00 2.06 H new ATOM 0 HB3 PRO C 11 -22.062 1.355 3.595 1.00 2.06 H new ATOM 0 HG2 PRO C 11 -21.064 0.414 6.340 1.00 2.22 H new ATOM 0 HG3 PRO C 11 -22.071 1.802 5.981 1.00 2.22 H new ATOM 0 HD2 PRO C 11 -23.247 -0.499 6.752 1.00 2.47 H new ATOM 0 HD3 PRO C 11 -23.991 0.463 5.490 1.00 2.47 H new ATOM 443 N PRO C 12 -19.596 -1.615 3.102 1.00 1.36 N ATOM 444 CA PRO C 12 -18.229 -2.132 3.217 1.00 1.12 C ATOM 445 C PRO C 12 -17.485 -1.635 4.472 1.00 1.04 C ATOM 446 O PRO C 12 -18.072 -1.022 5.365 1.00 1.23 O ATOM 447 CB PRO C 12 -17.526 -1.659 1.930 1.00 1.42 C ATOM 448 CG PRO C 12 -18.657 -1.529 0.922 1.00 1.53 C ATOM 449 CD PRO C 12 -19.778 -0.987 1.797 1.00 1.55 C ATOM 0 HA PRO C 12 -18.236 -3.216 3.327 1.00 1.12 H new ATOM 0 HB2 PRO C 12 -17.014 -0.709 2.081 1.00 1.42 H new ATOM 0 HB3 PRO C 12 -16.775 -2.376 1.598 1.00 1.42 H new ATOM 0 HG2 PRO C 12 -18.406 -0.849 0.108 1.00 1.53 H new ATOM 0 HG3 PRO C 12 -18.916 -2.486 0.469 1.00 1.53 H new ATOM 0 HD2 PRO C 12 -19.725 0.099 1.874 1.00 1.55 H new ATOM 0 HD3 PRO C 12 -20.755 -1.230 1.378 1.00 1.55 H new ATOM 457 N GLY C 13 -16.176 -1.885 4.535 1.00 0.92 N ATOM 458 CA GLY C 13 -15.274 -1.224 5.488 1.00 1.00 C ATOM 459 C GLY C 13 -14.790 0.150 4.981 1.00 1.05 C ATOM 460 O GLY C 13 -15.071 0.519 3.839 1.00 1.12 O ATOM 0 H GLY C 13 -15.707 -2.554 3.925 1.00 0.92 H new ATOM 0 HA2 GLY C 13 -15.787 -1.097 6.441 1.00 1.00 H new ATOM 0 HA3 GLY C 13 -14.412 -1.865 5.673 1.00 1.00 H new ATOM 464 N PRO C 14 -14.039 0.904 5.805 1.00 1.21 N ATOM 465 CA PRO C 14 -13.353 2.115 5.369 1.00 1.44 C ATOM 466 C PRO C 14 -12.194 1.784 4.421 1.00 1.43 C ATOM 467 O PRO C 14 -11.662 0.679 4.435 1.00 2.53 O ATOM 468 CB PRO C 14 -12.849 2.778 6.657 1.00 1.80 C ATOM 469 CG PRO C 14 -12.612 1.584 7.581 1.00 1.72 C ATOM 470 CD PRO C 14 -13.753 0.637 7.208 1.00 1.38 C ATOM 0 HA PRO C 14 -14.014 2.776 4.809 1.00 1.44 H new ATOM 0 HB2 PRO C 14 -11.935 3.347 6.488 1.00 1.80 H new ATOM 0 HB3 PRO C 14 -13.583 3.470 7.070 1.00 1.80 H new ATOM 0 HG2 PRO C 14 -11.636 1.129 7.412 1.00 1.72 H new ATOM 0 HG3 PRO C 14 -12.652 1.871 8.632 1.00 1.72 H new ATOM 0 HD2 PRO C 14 -13.464 -0.403 7.358 1.00 1.38 H new ATOM 0 HD3 PRO C 14 -14.631 0.817 7.828 1.00 1.38 H new ATOM 478 N GLN C 15 -11.793 2.768 3.615 1.00 0.98 N ATOM 479 CA GLN C 15 -10.554 2.820 2.850 1.00 0.86 C ATOM 480 C GLN C 15 -9.331 2.302 3.629 1.00 0.88 C ATOM 481 O GLN C 15 -8.993 2.828 4.687 1.00 1.48 O ATOM 482 CB GLN C 15 -10.383 4.305 2.468 1.00 1.00 C ATOM 483 CG GLN C 15 -9.109 4.663 1.696 1.00 1.03 C ATOM 484 CD GLN C 15 -9.170 4.267 0.232 1.00 1.14 C ATOM 485 OE1 GLN C 15 -9.292 5.102 -0.650 1.00 1.42 O ATOM 486 NE2 GLN C 15 -9.110 2.995 -0.075 1.00 1.20 N ATOM 0 H GLN C 15 -12.364 3.601 3.473 1.00 0.98 H new ATOM 0 HA GLN C 15 -10.615 2.165 1.981 1.00 0.86 H new ATOM 0 HB2 GLN C 15 -11.242 4.606 1.869 1.00 1.00 H new ATOM 0 HB3 GLN C 15 -10.408 4.899 3.382 1.00 1.00 H new ATOM 0 HG2 GLN C 15 -8.936 5.737 1.769 1.00 1.03 H new ATOM 0 HG3 GLN C 15 -8.257 4.171 2.164 1.00 1.03 H new ATOM 0 HE21 GLN C 15 -9.008 2.297 0.662 1.00 1.20 H new ATOM 0 HE22 GLN C 15 -9.165 2.703 -1.051 1.00 1.20 H new ATOM 495 N GLY C 16 -8.631 1.320 3.048 1.00 0.70 N ATOM 496 CA GLY C 16 -7.344 0.825 3.533 1.00 0.77 C ATOM 497 C GLY C 16 -6.229 1.862 3.388 1.00 0.93 C ATOM 498 O GLY C 16 -6.278 2.753 2.542 1.00 1.03 O ATOM 0 H GLY C 16 -8.954 0.839 2.209 1.00 0.70 H new ATOM 0 HA2 GLY C 16 -7.438 0.541 4.581 1.00 0.77 H new ATOM 0 HA3 GLY C 16 -7.073 -0.076 2.982 1.00 0.77 H new ATOM 502 N ILE C 17 -5.208 1.736 4.232 1.00 1.07 N ATOM 503 CA ILE C 17 -4.158 2.745 4.425 1.00 1.25 C ATOM 504 C ILE C 17 -3.278 2.872 3.169 1.00 1.20 C ATOM 505 O ILE C 17 -3.012 1.880 2.488 1.00 1.16 O ATOM 506 CB ILE C 17 -3.352 2.417 5.711 1.00 1.44 C ATOM 507 CG1 ILE C 17 -4.138 2.686 7.021 1.00 1.78 C ATOM 508 CG2 ILE C 17 -2.043 3.226 5.797 1.00 1.57 C ATOM 509 CD1 ILE C 17 -5.388 1.826 7.259 1.00 2.51 C ATOM 0 H ILE C 17 -5.081 0.911 4.817 1.00 1.07 H new ATOM 0 HA ILE C 17 -4.611 3.726 4.569 1.00 1.25 H new ATOM 0 HB ILE C 17 -3.145 1.350 5.626 1.00 1.44 H new ATOM 0 HG12 ILE C 17 -3.459 2.542 7.862 1.00 1.78 H new ATOM 0 HG13 ILE C 17 -4.438 3.734 7.030 1.00 1.78 H new ATOM 0 HG21 ILE C 17 -1.513 2.964 6.712 1.00 1.57 H new ATOM 0 HG22 ILE C 17 -1.416 2.996 4.936 1.00 1.57 H new ATOM 0 HG23 ILE C 17 -2.273 4.291 5.804 1.00 1.57 H new ATOM 0 HD11 ILE C 17 -5.849 2.108 8.206 1.00 2.51 H new ATOM 0 HD12 ILE C 17 -6.099 1.985 6.448 1.00 2.51 H new ATOM 0 HD13 ILE C 17 -5.105 0.774 7.293 1.00 2.51 H new ATOM 521 N ALA C 18 -2.804 4.091 2.896 1.00 1.26 N ATOM 522 CA ALA C 18 -1.925 4.422 1.777 1.00 1.30 C ATOM 523 C ALA C 18 -0.595 3.662 1.809 1.00 1.27 C ATOM 524 O ALA C 18 0.037 3.500 2.858 1.00 1.36 O ATOM 525 CB ALA C 18 -1.690 5.939 1.769 1.00 1.40 C ATOM 0 H ALA C 18 -3.032 4.902 3.471 1.00 1.26 H new ATOM 0 HA ALA C 18 -2.419 4.109 0.857 1.00 1.30 H new ATOM 0 HB1 ALA C 18 -1.035 6.201 0.938 1.00 1.40 H new ATOM 0 HB2 ALA C 18 -2.644 6.454 1.656 1.00 1.40 H new ATOM 0 HB3 ALA C 18 -1.224 6.240 2.707 1.00 1.40 H new ATOM 531 N GLY C 19 -0.124 3.263 0.628 1.00 1.23 N ATOM 532 CA GLY C 19 1.117 2.534 0.447 1.00 1.24 C ATOM 533 C GLY C 19 2.305 3.469 0.588 1.00 1.19 C ATOM 534 O GLY C 19 2.350 4.566 0.034 1.00 1.41 O ATOM 0 H GLY C 19 -0.613 3.446 -0.248 1.00 1.23 H new ATOM 0 HA2 GLY C 19 1.187 1.733 1.183 1.00 1.24 H new ATOM 0 HA3 GLY C 19 1.130 2.064 -0.537 1.00 1.24 H new ATOM 538 N GLN C 20 3.291 3.014 1.347 1.00 1.12 N ATOM 539 CA GLN C 20 4.518 3.764 1.576 1.00 1.16 C ATOM 540 C GLN C 20 5.538 3.434 0.468 1.00 0.93 C ATOM 541 O GLN C 20 5.307 2.531 -0.340 1.00 0.88 O ATOM 542 CB GLN C 20 5.049 3.477 2.993 1.00 1.48 C ATOM 543 CG GLN C 20 3.985 3.469 4.119 1.00 2.04 C ATOM 544 CD GLN C 20 3.322 2.100 4.325 1.00 2.28 C ATOM 545 OE1 GLN C 20 3.976 1.125 4.681 1.00 2.96 O ATOM 546 NE2 GLN C 20 2.045 1.928 4.057 1.00 2.60 N ATOM 0 H GLN C 20 3.263 2.112 1.823 1.00 1.12 H new ATOM 0 HA GLN C 20 4.326 4.836 1.524 1.00 1.16 H new ATOM 0 HB2 GLN C 20 5.550 2.509 2.984 1.00 1.48 H new ATOM 0 HB3 GLN C 20 5.804 4.224 3.237 1.00 1.48 H new ATOM 0 HG2 GLN C 20 4.453 3.781 5.053 1.00 2.04 H new ATOM 0 HG3 GLN C 20 3.216 4.205 3.886 1.00 2.04 H new ATOM 0 HE21 GLN C 20 1.475 2.720 3.759 1.00 2.60 H new ATOM 0 HE22 GLN C 20 1.625 1.003 4.148 1.00 2.60 H new ATOM 555 N ARG C 21 6.668 4.154 0.417 1.00 1.06 N ATOM 556 CA ARG C 21 7.697 3.898 -0.601 1.00 1.12 C ATOM 557 C ARG C 21 8.274 2.476 -0.502 1.00 1.06 C ATOM 558 O ARG C 21 8.298 1.857 0.569 1.00 1.17 O ATOM 559 CB ARG C 21 8.792 4.985 -0.633 1.00 1.52 C ATOM 560 CG ARG C 21 9.898 4.795 0.415 1.00 1.92 C ATOM 561 CD ARG C 21 10.992 5.873 0.363 1.00 1.63 C ATOM 562 NE ARG C 21 10.514 7.201 0.803 1.00 2.84 N ATOM 563 CZ ARG C 21 11.266 8.195 1.284 1.00 3.62 C ATOM 564 NH1 ARG C 21 12.568 8.077 1.447 1.00 3.68 N ATOM 565 NH2 ARG C 21 10.717 9.347 1.615 1.00 4.98 N ATOM 0 H ARG C 21 6.891 4.912 1.062 1.00 1.06 H new ATOM 0 HA ARG C 21 7.193 3.959 -1.566 1.00 1.12 H new ATOM 0 HB2 ARG C 21 9.245 5.000 -1.624 1.00 1.52 H new ATOM 0 HB3 ARG C 21 8.326 5.959 -0.481 1.00 1.52 H new ATOM 0 HG2 ARG C 21 9.449 4.794 1.408 1.00 1.92 H new ATOM 0 HG3 ARG C 21 10.357 3.817 0.272 1.00 1.92 H new ATOM 0 HD2 ARG C 21 11.827 5.566 0.993 1.00 1.63 H new ATOM 0 HD3 ARG C 21 11.372 5.949 -0.656 1.00 1.63 H new ATOM 0 HE ARG C 21 9.512 7.375 0.732 1.00 2.84 H new ATOM 0 HH11 ARG C 21 13.035 7.204 1.203 1.00 3.68 H new ATOM 0 HH12 ARG C 21 13.109 8.859 1.817 1.00 3.68 H new ATOM 0 HH21 ARG C 21 9.712 9.484 1.504 1.00 4.98 H new ATOM 0 HH22 ARG C 21 11.297 10.102 1.982 1.00 4.98 H new ATOM 579 N GLY C 22 8.790 1.998 -1.631 1.00 1.02 N ATOM 580 CA GLY C 22 9.407 0.677 -1.780 1.00 1.14 C ATOM 581 C GLY C 22 10.767 0.557 -1.089 1.00 1.30 C ATOM 582 O GLY C 22 11.232 1.488 -0.438 1.00 1.45 O ATOM 0 H GLY C 22 8.792 2.535 -2.498 1.00 1.02 H new ATOM 0 HA2 GLY C 22 8.734 -0.078 -1.373 1.00 1.14 H new ATOM 0 HA3 GLY C 22 9.527 0.458 -2.841 1.00 1.14 H new ATOM 586 N VAL C 23 11.403 -0.602 -1.253 1.00 1.47 N ATOM 587 CA VAL C 23 12.754 -0.901 -0.746 1.00 1.72 C ATOM 588 C VAL C 23 13.775 0.090 -1.332 1.00 1.39 C ATOM 589 O VAL C 23 13.639 0.520 -2.470 1.00 1.01 O ATOM 590 CB VAL C 23 13.136 -2.369 -1.060 1.00 2.06 C ATOM 591 CG1 VAL C 23 14.510 -2.746 -0.496 1.00 2.42 C ATOM 592 CG2 VAL C 23 12.090 -3.342 -0.484 1.00 2.31 C ATOM 0 H VAL C 23 10.986 -1.385 -1.756 1.00 1.47 H new ATOM 0 HA VAL C 23 12.762 -0.783 0.338 1.00 1.72 H new ATOM 0 HB VAL C 23 13.169 -2.449 -2.147 1.00 2.06 H new ATOM 0 HG11 VAL C 23 14.732 -3.784 -0.742 1.00 2.42 H new ATOM 0 HG12 VAL C 23 15.272 -2.099 -0.931 1.00 2.42 H new ATOM 0 HG13 VAL C 23 14.505 -2.623 0.587 1.00 2.42 H new ATOM 0 HG21 VAL C 23 12.379 -4.367 -0.717 1.00 2.31 H new ATOM 0 HG22 VAL C 23 12.034 -3.218 0.597 1.00 2.31 H new ATOM 0 HG23 VAL C 23 11.116 -3.131 -0.924 1.00 2.31 H new ATOM 602 N VAL C 24 14.771 0.489 -0.544 1.00 1.71 N ATOM 603 CA VAL C 24 15.759 1.529 -0.888 1.00 1.68 C ATOM 604 C VAL C 24 17.075 0.924 -1.417 1.00 1.44 C ATOM 605 O VAL C 24 17.172 -0.297 -1.555 1.00 1.32 O ATOM 606 CB VAL C 24 16.003 2.455 0.328 1.00 2.27 C ATOM 607 CG1 VAL C 24 14.711 3.205 0.711 1.00 2.93 C ATOM 608 CG2 VAL C 24 16.525 1.705 1.568 1.00 3.44 C ATOM 0 H VAL C 24 14.924 0.090 0.382 1.00 1.71 H new ATOM 0 HA VAL C 24 15.349 2.129 -1.700 1.00 1.68 H new ATOM 0 HB VAL C 24 16.774 3.158 0.014 1.00 2.27 H new ATOM 0 HG11 VAL C 24 14.905 3.850 1.568 1.00 2.93 H new ATOM 0 HG12 VAL C 24 14.379 3.811 -0.132 1.00 2.93 H new ATOM 0 HG13 VAL C 24 13.935 2.484 0.968 1.00 2.93 H new ATOM 0 HG21 VAL C 24 16.675 2.412 2.384 1.00 3.44 H new ATOM 0 HG22 VAL C 24 15.798 0.951 1.870 1.00 3.44 H new ATOM 0 HG23 VAL C 24 17.472 1.221 1.329 1.00 3.44 H new ATOM 618 N GLY C 25 18.085 1.767 -1.682 1.00 1.64 N ATOM 619 CA GLY C 25 19.432 1.361 -2.106 1.00 1.56 C ATOM 620 C GLY C 25 20.199 0.511 -1.088 1.00 1.80 C ATOM 621 O GLY C 25 19.776 0.349 0.060 1.00 2.23 O ATOM 0 H GLY C 25 17.983 2.779 -1.605 1.00 1.64 H new ATOM 0 HA2 GLY C 25 19.351 0.801 -3.038 1.00 1.56 H new ATOM 0 HA3 GLY C 25 20.015 2.257 -2.322 1.00 1.56 H new ATOM 625 N LEU C 26 21.300 -0.075 -1.570 1.00 1.72 N ATOM 626 CA LEU C 26 22.078 -1.147 -0.923 1.00 2.16 C ATOM 627 C LEU C 26 23.425 -0.666 -0.347 1.00 2.54 C ATOM 628 O LEU C 26 24.139 0.052 -1.078 1.00 2.47 O ATOM 629 CB LEU C 26 22.299 -2.268 -1.967 1.00 2.19 C ATOM 630 CG LEU C 26 21.098 -3.183 -2.246 1.00 2.76 C ATOM 631 CD1 LEU C 26 19.891 -2.501 -2.897 1.00 3.83 C ATOM 632 CD2 LEU C 26 21.550 -4.328 -3.153 1.00 3.71 C ATOM 0 H LEU C 26 21.697 0.197 -2.469 1.00 1.72 H new ATOM 0 HA LEU C 26 21.512 -1.512 -0.066 1.00 2.16 H new ATOM 0 HB2 LEU C 26 22.603 -1.806 -2.906 1.00 2.19 H new ATOM 0 HB3 LEU C 26 23.131 -2.888 -1.633 1.00 2.19 H new ATOM 0 HG LEU C 26 20.759 -3.525 -1.268 1.00 2.76 H new ATOM 0 HD11 LEU C 26 19.099 -3.233 -3.051 1.00 3.83 H new ATOM 0 HD12 LEU C 26 19.528 -1.705 -2.246 1.00 3.83 H new ATOM 0 HD13 LEU C 26 20.186 -2.078 -3.857 1.00 3.83 H new ATOM 0 HD21 LEU C 26 20.705 -4.985 -3.358 1.00 3.71 H new ATOM 0 HD22 LEU C 26 21.930 -3.921 -4.090 1.00 3.71 H new ATOM 0 HD23 LEU C 26 22.338 -4.895 -2.658 1.00 3.71 H new