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 15 GLN : amide:sc= 0.575 X(o=0.93,f=0.43) USER MOD Set 1.2: B 15 GLN : amide:sc= 0.354 K(o=0.93,f=-4.1!) USER MOD Single : A 20 GLN : amide:sc= -0.052 X(o=-0.052,f=-0.052) USER MOD Single : B 20 GLN : amide:sc= -0.568 K(o=-0.57,f=-1.4) USER MOD Single : C 15 GLN : amide:sc= -0.994 K(o=-0.99,f=-0.29) USER MOD Single : C 20 GLN : amide:sc= -0.736 X(o=-0.74,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -18.953 -7.130 3.822 1.00 1.92 N ATOM 9 CA PRO A 14 -17.820 -7.278 2.916 1.00 1.64 C ATOM 10 C PRO A 14 -16.739 -6.229 3.197 1.00 1.16 C ATOM 11 O PRO A 14 -17.010 -5.219 3.840 1.00 1.14 O ATOM 12 CB PRO A 14 -18.404 -7.125 1.509 1.00 2.04 C ATOM 13 CG PRO A 14 -19.569 -6.161 1.730 1.00 2.17 C ATOM 14 CD PRO A 14 -20.093 -6.564 3.110 1.00 2.21 C ATOM 0 HA PRO A 14 -17.327 -8.242 3.040 1.00 1.64 H new ATOM 0 HB2 PRO A 14 -17.672 -6.722 0.809 1.00 2.04 H new ATOM 0 HB3 PRO A 14 -18.740 -8.080 1.104 1.00 2.04 H new ATOM 0 HG2 PRO A 14 -19.242 -5.121 1.710 1.00 2.17 H new ATOM 0 HG3 PRO A 14 -20.334 -6.269 0.961 1.00 2.17 H new ATOM 0 HD2 PRO A 14 -20.496 -5.702 3.641 1.00 2.21 H new ATOM 0 HD3 PRO A 14 -20.900 -7.292 3.024 1.00 2.21 H new ATOM 22 N GLN A 15 -15.535 -6.504 2.695 1.00 1.15 N ATOM 23 CA GLN A 15 -14.299 -5.718 2.766 1.00 1.14 C ATOM 24 C GLN A 15 -14.448 -4.218 2.455 1.00 0.87 C ATOM 25 O GLN A 15 -15.434 -3.779 1.873 1.00 1.14 O ATOM 26 CB GLN A 15 -13.335 -6.373 1.749 1.00 2.12 C ATOM 27 CG GLN A 15 -11.834 -6.211 2.013 1.00 1.45 C ATOM 28 CD GLN A 15 -11.372 -7.057 3.195 1.00 2.31 C ATOM 29 OE1 GLN A 15 -11.473 -8.271 3.202 1.00 3.47 O ATOM 30 NE2 GLN A 15 -10.885 -6.458 4.255 1.00 3.66 N ATOM 0 H GLN A 15 -15.384 -7.369 2.176 1.00 1.15 H new ATOM 0 HA GLN A 15 -13.940 -5.735 3.795 1.00 1.14 H new ATOM 0 HB2 GLN A 15 -13.559 -7.439 1.707 1.00 2.12 H new ATOM 0 HB3 GLN A 15 -13.552 -5.963 0.763 1.00 2.12 H new ATOM 0 HG2 GLN A 15 -11.275 -6.496 1.122 1.00 1.45 H new ATOM 0 HG3 GLN A 15 -11.610 -5.162 2.207 1.00 1.45 H new ATOM 0 HE21 GLN A 15 -10.792 -5.442 4.269 1.00 3.66 H new ATOM 0 HE22 GLN A 15 -10.599 -7.008 5.065 1.00 3.66 H new ATOM 39 N GLY A 16 -13.438 -3.426 2.831 1.00 0.78 N ATOM 40 CA GLY A 16 -13.288 -2.028 2.424 1.00 0.78 C ATOM 41 C GLY A 16 -12.546 -1.826 1.108 1.00 0.87 C ATOM 42 O GLY A 16 -11.979 -2.754 0.529 1.00 1.21 O ATOM 0 H GLY A 16 -12.686 -3.748 3.440 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -14.278 -1.580 2.340 1.00 0.78 H new ATOM 0 HA3 GLY A 16 -12.759 -1.489 3.210 1.00 0.78 H new ATOM 46 N ILE A 17 -12.550 -0.570 0.664 1.00 1.05 N ATOM 47 CA ILE A 17 -11.920 -0.116 -0.581 1.00 1.37 C ATOM 48 C ILE A 17 -10.414 -0.397 -0.535 1.00 1.36 C ATOM 49 O ILE A 17 -9.786 -0.185 0.498 1.00 1.24 O ATOM 50 CB ILE A 17 -12.178 1.395 -0.814 1.00 1.68 C ATOM 51 CG1 ILE A 17 -13.628 1.855 -0.550 1.00 1.96 C ATOM 52 CG2 ILE A 17 -11.787 1.780 -2.254 1.00 2.08 C ATOM 53 CD1 ILE A 17 -13.865 2.387 0.871 1.00 3.02 C ATOM 0 H ILE A 17 -13.006 0.186 1.175 1.00 1.05 H new ATOM 0 HA ILE A 17 -12.362 -0.666 -1.412 1.00 1.37 H new ATOM 0 HB ILE A 17 -11.556 1.906 -0.079 1.00 1.68 H new ATOM 0 HG12 ILE A 17 -13.887 2.634 -1.267 1.00 1.96 H new ATOM 0 HG13 ILE A 17 -14.303 1.018 -0.731 1.00 1.96 H new ATOM 0 HG21 ILE A 17 -11.971 2.843 -2.409 1.00 2.08 H new ATOM 0 HG22 ILE A 17 -10.730 1.568 -2.413 1.00 2.08 H new ATOM 0 HG23 ILE A 17 -12.383 1.202 -2.960 1.00 2.08 H new ATOM 0 HD11 ILE A 17 -14.907 2.690 0.977 1.00 3.02 H new ATOM 0 HD12 ILE A 17 -13.639 1.604 1.595 1.00 3.02 H new ATOM 0 HD13 ILE A 17 -13.218 3.245 1.051 1.00 3.02 H new ATOM 65 N ALA A 18 -9.824 -0.826 -1.650 1.00 1.66 N ATOM 66 CA ALA A 18 -8.376 -0.938 -1.799 1.00 1.87 C ATOM 67 C ALA A 18 -7.675 0.396 -1.474 1.00 1.87 C ATOM 68 O ALA A 18 -8.059 1.452 -1.975 1.00 2.40 O ATOM 69 CB ALA A 18 -8.053 -1.420 -3.221 1.00 2.36 C ATOM 0 H ALA A 18 -10.343 -1.108 -2.482 1.00 1.66 H new ATOM 0 HA ALA A 18 -7.996 -1.669 -1.086 1.00 1.87 H new ATOM 0 HB1 ALA A 18 -6.973 -1.506 -3.339 1.00 2.36 H new ATOM 0 HB2 ALA A 18 -8.515 -2.393 -3.389 1.00 2.36 H new ATOM 0 HB3 ALA A 18 -8.442 -0.704 -3.945 1.00 2.36 H new ATOM 75 N GLY A 19 -6.657 0.323 -0.620 1.00 1.43 N ATOM 76 CA GLY A 19 -5.793 1.429 -0.213 1.00 1.32 C ATOM 77 C GLY A 19 -4.838 1.891 -1.307 1.00 1.16 C ATOM 78 O GLY A 19 -4.563 1.182 -2.277 1.00 1.38 O ATOM 0 H GLY A 19 -6.399 -0.555 -0.170 1.00 1.43 H new ATOM 0 HA2 GLY A 19 -6.414 2.270 0.095 1.00 1.32 H new ATOM 0 HA3 GLY A 19 -5.214 1.125 0.659 1.00 1.32 H new ATOM 82 N GLN A 20 -4.319 3.105 -1.134 1.00 1.08 N ATOM 83 CA GLN A 20 -3.592 3.801 -2.195 1.00 1.11 C ATOM 84 C GLN A 20 -2.203 3.172 -2.368 1.00 0.99 C ATOM 85 O GLN A 20 -1.394 3.219 -1.442 1.00 1.06 O ATOM 86 CB GLN A 20 -3.501 5.309 -1.887 1.00 1.19 C ATOM 87 CG GLN A 20 -4.858 5.997 -1.626 1.00 1.31 C ATOM 88 CD GLN A 20 -5.865 5.808 -2.760 1.00 2.28 C ATOM 89 OE1 GLN A 20 -6.646 4.879 -2.767 1.00 3.23 O ATOM 90 NE2 GLN A 20 -5.858 6.638 -3.780 1.00 3.60 N ATOM 0 H GLN A 20 -4.389 3.631 -0.263 1.00 1.08 H new ATOM 0 HA GLN A 20 -4.133 3.694 -3.135 1.00 1.11 H new ATOM 0 HB2 GLN A 20 -2.864 5.450 -1.014 1.00 1.19 H new ATOM 0 HB3 GLN A 20 -3.011 5.808 -2.723 1.00 1.19 H new ATOM 0 HG2 GLN A 20 -5.284 5.604 -0.703 1.00 1.31 H new ATOM 0 HG3 GLN A 20 -4.692 7.063 -1.472 1.00 1.31 H new ATOM 0 HE21 GLN A 20 -5.209 7.425 -3.793 1.00 3.60 H new ATOM 0 HE22 GLN A 20 -6.502 6.495 -4.558 1.00 3.60 H new ATOM 99 N ARG A 21 -1.931 2.563 -3.530 1.00 0.99 N ATOM 100 CA ARG A 21 -0.682 1.836 -3.793 1.00 0.99 C ATOM 101 C ARG A 21 0.558 2.731 -3.627 1.00 0.90 C ATOM 102 O ARG A 21 0.575 3.882 -4.061 1.00 1.00 O ATOM 103 CB ARG A 21 -0.749 1.177 -5.180 1.00 1.27 C ATOM 104 CG ARG A 21 0.457 0.266 -5.454 1.00 1.38 C ATOM 105 CD ARG A 21 0.284 -0.501 -6.768 1.00 1.82 C ATOM 106 NE ARG A 21 1.465 -1.335 -7.053 1.00 2.30 N ATOM 107 CZ ARG A 21 1.618 -2.142 -8.097 1.00 2.99 C ATOM 108 NH1 ARG A 21 0.684 -2.286 -9.019 1.00 3.30 N ATOM 109 NH2 ARG A 21 2.743 -2.812 -8.232 1.00 3.93 N ATOM 0 H ARG A 21 -2.577 2.561 -4.320 1.00 0.99 H new ATOM 0 HA ARG A 21 -0.575 1.049 -3.046 1.00 0.99 H new ATOM 0 HB2 ARG A 21 -1.667 0.594 -5.258 1.00 1.27 H new ATOM 0 HB3 ARG A 21 -0.797 1.952 -5.945 1.00 1.27 H new ATOM 0 HG2 ARG A 21 1.367 0.865 -5.497 1.00 1.38 H new ATOM 0 HG3 ARG A 21 0.578 -0.439 -4.632 1.00 1.38 H new ATOM 0 HD2 ARG A 21 -0.605 -1.130 -6.712 1.00 1.82 H new ATOM 0 HD3 ARG A 21 0.125 0.202 -7.585 1.00 1.82 H new ATOM 0 HE ARG A 21 2.236 -1.288 -6.387 1.00 2.30 H new ATOM 0 HH11 ARG A 21 -0.191 -1.768 -8.943 1.00 3.30 H new ATOM 0 HH12 ARG A 21 0.838 -2.915 -9.807 1.00 3.30 H new ATOM 0 HH21 ARG A 21 3.485 -2.708 -7.539 1.00 3.93 H new ATOM 0 HH22 ARG A 21 2.873 -3.435 -9.029 1.00 3.93 H new ATOM 123 N GLY A 22 1.608 2.170 -3.024 1.00 0.94 N ATOM 124 CA GLY A 22 2.836 2.857 -2.629 1.00 1.06 C ATOM 125 C GLY A 22 3.762 3.167 -3.797 1.00 1.22 C ATOM 126 O GLY A 22 3.861 2.415 -4.767 1.00 1.59 O ATOM 0 H GLY A 22 1.624 1.178 -2.787 1.00 0.94 H new ATOM 0 HA2 GLY A 22 2.576 3.788 -2.125 1.00 1.06 H new ATOM 0 HA3 GLY A 22 3.371 2.241 -1.906 1.00 1.06 H new ATOM 130 N VAL A 23 4.463 4.288 -3.659 1.00 1.19 N ATOM 131 CA VAL A 23 5.478 4.779 -4.599 1.00 1.38 C ATOM 132 C VAL A 23 6.695 3.840 -4.619 1.00 1.19 C ATOM 133 O VAL A 23 7.053 3.275 -3.591 1.00 1.05 O ATOM 134 CB VAL A 23 5.850 6.242 -4.256 1.00 1.63 C ATOM 135 CG1 VAL A 23 6.440 6.387 -2.843 1.00 2.31 C ATOM 136 CG2 VAL A 23 6.809 6.838 -5.294 1.00 3.63 C ATOM 0 H VAL A 23 4.338 4.908 -2.859 1.00 1.19 H new ATOM 0 HA VAL A 23 5.072 4.779 -5.611 1.00 1.38 H new ATOM 0 HB VAL A 23 4.916 6.804 -4.281 1.00 1.63 H new ATOM 0 HG11 VAL A 23 6.683 7.433 -2.656 1.00 2.31 H new ATOM 0 HG12 VAL A 23 5.711 6.046 -2.108 1.00 2.31 H new ATOM 0 HG13 VAL A 23 7.345 5.785 -2.763 1.00 2.31 H new ATOM 0 HG21 VAL A 23 7.048 7.866 -5.021 1.00 3.63 H new ATOM 0 HG22 VAL A 23 7.725 6.248 -5.324 1.00 3.63 H new ATOM 0 HG23 VAL A 23 6.336 6.824 -6.276 1.00 3.63 H new ATOM 146 N VAL A 24 7.321 3.670 -5.788 1.00 1.36 N ATOM 147 CA VAL A 24 8.444 2.741 -6.049 1.00 1.35 C ATOM 148 C VAL A 24 9.616 2.849 -5.051 1.00 1.23 C ATOM 149 O VAL A 24 9.804 3.878 -4.402 1.00 1.25 O ATOM 150 CB VAL A 24 8.973 2.889 -7.496 1.00 1.70 C ATOM 151 CG1 VAL A 24 7.851 2.573 -8.502 1.00 2.15 C ATOM 152 CG2 VAL A 24 9.547 4.288 -7.787 1.00 1.89 C ATOM 0 H VAL A 24 7.053 4.196 -6.620 1.00 1.36 H new ATOM 0 HA VAL A 24 8.015 1.749 -5.909 1.00 1.35 H new ATOM 0 HB VAL A 24 9.791 2.177 -7.605 1.00 1.70 H new ATOM 0 HG11 VAL A 24 8.232 2.680 -9.518 1.00 2.15 H new ATOM 0 HG12 VAL A 24 7.504 1.551 -8.350 1.00 2.15 H new ATOM 0 HG13 VAL A 24 7.022 3.264 -8.351 1.00 2.15 H new ATOM 0 HG21 VAL A 24 9.902 4.329 -8.817 1.00 1.89 H new ATOM 0 HG22 VAL A 24 8.770 5.038 -7.641 1.00 1.89 H new ATOM 0 HG23 VAL A 24 10.377 4.489 -7.109 1.00 1.89 H new ATOM 162 N GLY A 25 10.419 1.782 -4.933 1.00 1.18 N ATOM 163 CA GLY A 25 11.794 1.876 -4.410 1.00 1.13 C ATOM 164 C GLY A 25 12.766 2.315 -5.511 1.00 1.37 C ATOM 165 O GLY A 25 12.349 2.543 -6.648 1.00 1.69 O ATOM 0 H GLY A 25 10.139 0.837 -5.194 1.00 1.18 H new ATOM 0 HA2 GLY A 25 11.826 2.588 -3.585 1.00 1.13 H new ATOM 0 HA3 GLY A 25 12.103 0.910 -4.010 1.00 1.13 H new ATOM 169 N LEU A 26 14.038 2.536 -5.165 1.00 1.39 N ATOM 170 CA LEU A 26 14.872 3.486 -5.918 1.00 1.27 C ATOM 171 C LEU A 26 16.378 3.174 -5.956 1.00 0.97 C ATOM 172 O LEU A 26 16.870 2.476 -5.072 1.00 1.03 O ATOM 173 CB LEU A 26 14.606 4.898 -5.346 1.00 1.59 C ATOM 174 CG LEU A 26 13.376 5.625 -5.942 1.00 2.26 C ATOM 175 CD1 LEU A 26 13.119 6.949 -5.212 1.00 2.55 C ATOM 176 CD2 LEU A 26 13.530 5.931 -7.442 1.00 3.41 C ATOM 0 H LEU A 26 14.509 2.081 -4.383 1.00 1.39 H new ATOM 0 HA LEU A 26 14.579 3.407 -6.965 1.00 1.27 H new ATOM 0 HB2 LEU A 26 14.474 4.817 -4.267 1.00 1.59 H new ATOM 0 HB3 LEU A 26 15.490 5.514 -5.514 1.00 1.59 H new ATOM 0 HG LEU A 26 12.537 4.941 -5.811 1.00 2.26 H new ATOM 0 HD11 LEU A 26 12.250 7.442 -5.648 1.00 2.55 H new ATOM 0 HD12 LEU A 26 12.933 6.752 -4.156 1.00 2.55 H new ATOM 0 HD13 LEU A 26 13.991 7.595 -5.312 1.00 2.55 H new ATOM 0 HD21 LEU A 26 12.637 6.441 -7.803 1.00 3.41 H new ATOM 0 HD22 LEU A 26 14.400 6.570 -7.596 1.00 3.41 H new ATOM 0 HD23 LEU A 26 13.663 4.999 -7.992 1.00 3.41 H new ATOM 188 N PRO A 27 17.113 3.688 -6.969 1.00 1.16 N ATOM 189 CA PRO A 27 18.537 3.931 -6.850 1.00 1.50 C ATOM 190 C PRO A 27 18.701 5.075 -5.848 1.00 1.77 C ATOM 191 O PRO A 27 18.369 6.224 -6.151 1.00 2.50 O ATOM 192 CB PRO A 27 19.066 4.263 -8.251 1.00 1.95 C ATOM 193 CG PRO A 27 17.830 4.310 -9.150 1.00 1.81 C ATOM 194 CD PRO A 27 16.635 4.299 -8.198 1.00 1.47 C ATOM 0 HA PRO A 27 19.106 3.076 -6.485 1.00 1.50 H new ATOM 0 HB2 PRO A 27 19.592 5.217 -8.256 1.00 1.95 H new ATOM 0 HB3 PRO A 27 19.773 3.507 -8.594 1.00 1.95 H new ATOM 0 HG2 PRO A 27 17.830 5.206 -9.771 1.00 1.81 H new ATOM 0 HG3 PRO A 27 17.802 3.455 -9.825 1.00 1.81 H new ATOM 0 HD2 PRO A 27 16.271 5.310 -8.016 1.00 1.47 H new ATOM 0 HD3 PRO A 27 15.805 3.732 -8.619 1.00 1.47 H new ATOM 202 N GLY A 28 19.124 4.726 -4.631 1.00 2.37 N ATOM 203 CA GLY A 28 18.952 5.571 -3.435 1.00 3.50 C ATOM 204 C GLY A 28 17.496 5.780 -3.019 1.00 5.04 C ATOM 205 O GLY A 28 17.107 6.934 -2.740 1.00 6.39 O ATOM 206 OXT GLY A 28 16.747 4.788 -2.890 1.00 5.62 O ATOM 0 H GLY A 28 19.600 3.844 -4.441 1.00 2.37 H new ATOM 0 HA2 GLY A 28 19.494 5.120 -2.604 1.00 3.50 H new ATOM 0 HA3 GLY A 28 19.408 6.543 -3.622 1.00 3.50 H new ATOM 211 N PRO B 12 -18.537 -2.673 10.086 1.00 2.47 N ATOM 212 CA PRO B 12 -19.110 -2.450 8.741 1.00 1.96 C ATOM 213 C PRO B 12 -18.898 -3.684 7.838 1.00 1.37 C ATOM 214 O PRO B 12 -19.405 -4.765 8.153 1.00 1.32 O ATOM 215 CB PRO B 12 -18.462 -1.130 8.285 1.00 2.10 C ATOM 216 CG PRO B 12 -18.325 -0.318 9.581 1.00 2.43 C ATOM 217 CD PRO B 12 -18.596 -1.330 10.696 1.00 2.73 C ATOM 0 HA PRO B 12 -20.194 -2.344 8.709 1.00 1.96 H new ATOM 0 HB2 PRO B 12 -17.493 -1.302 7.817 1.00 2.10 H new ATOM 0 HB3 PRO B 12 -19.082 -0.613 7.553 1.00 2.10 H new ATOM 0 HG2 PRO B 12 -17.330 0.118 9.673 1.00 2.43 H new ATOM 0 HG3 PRO B 12 -19.038 0.506 9.611 1.00 2.43 H new ATOM 0 HD2 PRO B 12 -17.856 -1.235 11.491 1.00 2.73 H new ATOM 0 HD3 PRO B 12 -19.573 -1.154 11.147 1.00 2.73 H new ATOM 225 N GLY B 13 -18.032 -3.589 6.824 1.00 1.22 N ATOM 226 CA GLY B 13 -16.935 -4.554 6.690 1.00 1.09 C ATOM 227 C GLY B 13 -15.980 -4.582 7.895 1.00 1.37 C ATOM 228 O GLY B 13 -16.280 -3.956 8.922 1.00 1.86 O ATOM 0 H GLY B 13 -18.066 -2.872 6.099 1.00 1.22 H new ATOM 0 HA2 GLY B 13 -17.355 -5.550 6.549 1.00 1.09 H new ATOM 0 HA3 GLY B 13 -16.364 -4.318 5.792 1.00 1.09 H new ATOM 232 N PRO B 14 -14.845 -5.291 7.766 1.00 1.33 N ATOM 233 CA PRO B 14 -13.648 -5.066 8.563 1.00 1.60 C ATOM 234 C PRO B 14 -12.980 -3.774 8.045 1.00 1.39 C ATOM 235 O PRO B 14 -13.635 -2.735 7.999 1.00 2.07 O ATOM 236 CB PRO B 14 -12.843 -6.361 8.385 1.00 1.84 C ATOM 237 CG PRO B 14 -13.136 -6.733 6.932 1.00 1.60 C ATOM 238 CD PRO B 14 -14.595 -6.313 6.756 1.00 1.31 C ATOM 0 HA PRO B 14 -13.792 -4.894 9.630 1.00 1.60 H new ATOM 0 HB2 PRO B 14 -11.778 -6.204 8.557 1.00 1.84 H new ATOM 0 HB3 PRO B 14 -13.167 -7.139 9.077 1.00 1.84 H new ATOM 0 HG2 PRO B 14 -12.478 -6.206 6.240 1.00 1.60 H new ATOM 0 HG3 PRO B 14 -12.999 -7.799 6.753 1.00 1.60 H new ATOM 0 HD2 PRO B 14 -14.770 -5.922 5.754 1.00 1.31 H new ATOM 0 HD3 PRO B 14 -15.264 -7.163 6.888 1.00 1.31 H new ATOM 246 N GLN B 15 -11.713 -3.813 7.628 1.00 1.61 N ATOM 247 CA GLN B 15 -10.986 -2.694 7.020 1.00 1.26 C ATOM 248 C GLN B 15 -10.921 -2.807 5.483 1.00 0.87 C ATOM 249 O GLN B 15 -11.402 -3.783 4.901 1.00 1.29 O ATOM 250 CB GLN B 15 -9.611 -2.564 7.714 1.00 1.72 C ATOM 251 CG GLN B 15 -8.456 -3.503 7.297 1.00 3.21 C ATOM 252 CD GLN B 15 -8.841 -4.832 6.644 1.00 4.98 C ATOM 253 OE1 GLN B 15 -9.616 -5.623 7.152 1.00 6.16 O ATOM 254 NE2 GLN B 15 -8.336 -5.120 5.465 1.00 6.06 N ATOM 0 H GLN B 15 -11.143 -4.655 7.707 1.00 1.61 H new ATOM 0 HA GLN B 15 -11.526 -1.762 7.185 1.00 1.26 H new ATOM 0 HB2 GLN B 15 -9.268 -1.540 7.569 1.00 1.72 H new ATOM 0 HB3 GLN B 15 -9.771 -2.698 8.784 1.00 1.72 H new ATOM 0 HG2 GLN B 15 -7.811 -2.960 6.606 1.00 3.21 H new ATOM 0 HG3 GLN B 15 -7.860 -3.721 8.183 1.00 3.21 H new ATOM 0 HE21 GLN B 15 -7.685 -4.475 5.018 1.00 6.06 H new ATOM 0 HE22 GLN B 15 -8.595 -5.989 4.997 1.00 6.06 H new ATOM 263 N GLY B 16 -10.305 -1.830 4.806 1.00 0.67 N ATOM 264 CA GLY B 16 -9.887 -1.990 3.404 1.00 0.79 C ATOM 265 C GLY B 16 -8.559 -2.735 3.266 1.00 1.06 C ATOM 266 O GLY B 16 -7.664 -2.620 4.105 1.00 1.22 O ATOM 0 H GLY B 16 -10.084 -0.918 5.206 1.00 0.67 H new ATOM 0 HA2 GLY B 16 -10.660 -2.530 2.858 1.00 0.79 H new ATOM 0 HA3 GLY B 16 -9.797 -1.007 2.941 1.00 0.79 H new ATOM 270 N ILE B 17 -8.410 -3.530 2.204 1.00 1.29 N ATOM 271 CA ILE B 17 -7.112 -4.142 1.840 1.00 1.66 C ATOM 272 C ILE B 17 -6.119 -3.021 1.497 1.00 1.74 C ATOM 273 O ILE B 17 -6.475 -2.098 0.776 1.00 1.72 O ATOM 274 CB ILE B 17 -7.277 -5.164 0.690 1.00 1.97 C ATOM 275 CG1 ILE B 17 -8.133 -6.357 1.182 1.00 1.99 C ATOM 276 CG2 ILE B 17 -5.907 -5.658 0.183 1.00 2.62 C ATOM 277 CD1 ILE B 17 -8.566 -7.329 0.077 1.00 3.24 C ATOM 0 H ILE B 17 -9.173 -3.772 1.572 1.00 1.29 H new ATOM 0 HA ILE B 17 -6.717 -4.707 2.684 1.00 1.66 H new ATOM 0 HB ILE B 17 -7.780 -4.674 -0.143 1.00 1.97 H new ATOM 0 HG12 ILE B 17 -7.567 -6.909 1.932 1.00 1.99 H new ATOM 0 HG13 ILE B 17 -9.024 -5.969 1.676 1.00 1.99 H new ATOM 0 HG21 ILE B 17 -6.055 -6.375 -0.625 1.00 2.62 H new ATOM 0 HG22 ILE B 17 -5.328 -4.811 -0.185 1.00 2.62 H new ATOM 0 HG23 ILE B 17 -5.368 -6.138 1.000 1.00 2.62 H new ATOM 0 HD11 ILE B 17 -9.161 -8.132 0.512 1.00 3.24 H new ATOM 0 HD12 ILE B 17 -9.162 -6.796 -0.663 1.00 3.24 H new ATOM 0 HD13 ILE B 17 -7.683 -7.750 -0.404 1.00 3.24 H new ATOM 289 N ALA B 18 -4.898 -3.065 2.031 1.00 1.87 N ATOM 290 CA ALA B 18 -3.962 -1.943 1.953 1.00 1.86 C ATOM 291 C ALA B 18 -3.266 -1.796 0.585 1.00 1.92 C ATOM 292 O ALA B 18 -3.101 -2.756 -0.174 1.00 2.13 O ATOM 293 CB ALA B 18 -2.960 -2.078 3.107 1.00 1.91 C ATOM 0 H ALA B 18 -4.531 -3.876 2.528 1.00 1.87 H new ATOM 0 HA ALA B 18 -4.529 -1.017 2.053 1.00 1.86 H new ATOM 0 HB1 ALA B 18 -2.250 -1.252 3.071 1.00 1.91 H new ATOM 0 HB2 ALA B 18 -3.494 -2.056 4.057 1.00 1.91 H new ATOM 0 HB3 ALA B 18 -2.423 -3.022 3.014 1.00 1.91 H new ATOM 299 N GLY B 19 -2.806 -0.572 0.318 1.00 1.77 N ATOM 300 CA GLY B 19 -1.932 -0.203 -0.787 1.00 1.77 C ATOM 301 C GLY B 19 -0.565 -0.858 -0.628 1.00 1.71 C ATOM 302 O GLY B 19 -0.039 -0.986 0.476 1.00 1.80 O ATOM 0 H GLY B 19 -3.049 0.229 0.901 1.00 1.77 H new ATOM 0 HA2 GLY B 19 -2.381 -0.510 -1.732 1.00 1.77 H new ATOM 0 HA3 GLY B 19 -1.820 0.881 -0.824 1.00 1.77 H new ATOM 306 N GLN B 20 -0.001 -1.320 -1.739 1.00 1.73 N ATOM 307 CA GLN B 20 1.147 -2.230 -1.740 1.00 1.74 C ATOM 308 C GLN B 20 2.459 -1.453 -1.904 1.00 1.28 C ATOM 309 O GLN B 20 2.480 -0.427 -2.577 1.00 1.21 O ATOM 310 CB GLN B 20 0.984 -3.286 -2.851 1.00 2.36 C ATOM 311 CG GLN B 20 -0.411 -3.949 -2.899 1.00 2.78 C ATOM 312 CD GLN B 20 -1.465 -3.084 -3.600 1.00 3.26 C ATOM 313 OE1 GLN B 20 -1.248 -2.574 -4.689 1.00 3.60 O ATOM 314 NE2 GLN B 20 -2.596 -2.806 -2.987 1.00 3.91 N ATOM 0 H GLN B 20 -0.328 -1.074 -2.673 1.00 1.73 H new ATOM 0 HA GLN B 20 1.186 -2.744 -0.780 1.00 1.74 H new ATOM 0 HB2 GLN B 20 1.183 -2.817 -3.814 1.00 2.36 H new ATOM 0 HB3 GLN B 20 1.737 -4.062 -2.712 1.00 2.36 H new ATOM 0 HG2 GLN B 20 -0.334 -4.906 -3.415 1.00 2.78 H new ATOM 0 HG3 GLN B 20 -0.741 -4.160 -1.882 1.00 2.78 H new ATOM 0 HE21 GLN B 20 -2.798 -3.220 -2.077 1.00 3.91 H new ATOM 0 HE22 GLN B 20 -3.270 -2.176 -3.422 1.00 3.91 H new ATOM 323 N ARG B 21 3.552 -1.942 -1.304 1.00 1.31 N ATOM 324 CA ARG B 21 4.867 -1.279 -1.296 1.00 1.12 C ATOM 325 C ARG B 21 5.502 -1.146 -2.692 1.00 1.02 C ATOM 326 O ARG B 21 5.270 -1.965 -3.584 1.00 1.19 O ATOM 327 CB ARG B 21 5.824 -2.027 -0.339 1.00 1.60 C ATOM 328 CG ARG B 21 6.393 -1.124 0.768 1.00 1.60 C ATOM 329 CD ARG B 21 7.078 -1.987 1.839 1.00 1.69 C ATOM 330 NE ARG B 21 7.741 -1.175 2.872 1.00 2.80 N ATOM 331 CZ ARG B 21 8.421 -1.638 3.916 1.00 3.49 C ATOM 332 NH1 ARG B 21 8.546 -2.931 4.148 1.00 3.35 N ATOM 333 NH2 ARG B 21 8.996 -0.795 4.749 1.00 5.09 N ATOM 0 H ARG B 21 3.549 -2.828 -0.799 1.00 1.31 H new ATOM 0 HA ARG B 21 4.701 -0.261 -0.944 1.00 1.12 H new ATOM 0 HB2 ARG B 21 5.293 -2.862 0.118 1.00 1.60 H new ATOM 0 HB3 ARG B 21 6.647 -2.450 -0.915 1.00 1.60 H new ATOM 0 HG2 ARG B 21 7.108 -0.419 0.344 1.00 1.60 H new ATOM 0 HG3 ARG B 21 5.593 -0.536 1.218 1.00 1.60 H new ATOM 0 HD2 ARG B 21 6.337 -2.634 2.309 1.00 1.69 H new ATOM 0 HD3 ARG B 21 7.813 -2.636 1.363 1.00 1.69 H new ATOM 0 HE ARG B 21 7.672 -0.162 2.778 1.00 2.80 H new ATOM 0 HH11 ARG B 21 8.114 -3.606 3.517 1.00 3.35 H new ATOM 0 HH12 ARG B 21 9.074 -3.255 4.958 1.00 3.35 H new ATOM 0 HH21 ARG B 21 8.919 0.210 4.592 1.00 5.09 H new ATOM 0 HH22 ARG B 21 9.519 -1.147 5.551 1.00 5.09 H new ATOM 347 N GLY B 22 6.377 -0.147 -2.840 1.00 1.19 N ATOM 348 CA GLY B 22 7.148 0.094 -4.063 1.00 1.52 C ATOM 349 C GLY B 22 8.262 -0.919 -4.339 1.00 1.52 C ATOM 350 O GLY B 22 8.813 -1.522 -3.419 1.00 1.99 O ATOM 0 H GLY B 22 6.573 0.528 -2.101 1.00 1.19 H new ATOM 0 HA2 GLY B 22 6.463 0.097 -4.911 1.00 1.52 H new ATOM 0 HA3 GLY B 22 7.589 1.089 -4.006 1.00 1.52 H new ATOM 354 N VAL B 23 8.632 -1.042 -5.617 1.00 1.46 N ATOM 355 CA VAL B 23 9.593 -2.047 -6.110 1.00 1.65 C ATOM 356 C VAL B 23 11.058 -1.740 -5.792 1.00 1.52 C ATOM 357 O VAL B 23 11.479 -0.603 -5.906 1.00 1.71 O ATOM 358 CB VAL B 23 9.417 -2.367 -7.613 1.00 2.27 C ATOM 359 CG1 VAL B 23 8.046 -3.018 -7.860 1.00 3.22 C ATOM 360 CG2 VAL B 23 9.558 -1.127 -8.514 1.00 2.62 C ATOM 0 H VAL B 23 8.269 -0.438 -6.355 1.00 1.46 H new ATOM 0 HA VAL B 23 9.338 -2.941 -5.541 1.00 1.65 H new ATOM 0 HB VAL B 23 10.219 -3.056 -7.877 1.00 2.27 H new ATOM 0 HG11 VAL B 23 7.934 -3.239 -8.922 1.00 3.22 H new ATOM 0 HG12 VAL B 23 7.974 -3.943 -7.288 1.00 3.22 H new ATOM 0 HG13 VAL B 23 7.257 -2.335 -7.546 1.00 3.22 H new ATOM 0 HG21 VAL B 23 9.424 -1.417 -9.556 1.00 2.62 H new ATOM 0 HG22 VAL B 23 8.801 -0.392 -8.242 1.00 2.62 H new ATOM 0 HG23 VAL B 23 10.549 -0.693 -8.383 1.00 2.62 H new ATOM 370 N VAL B 24 11.804 -2.762 -5.367 1.00 1.63 N ATOM 371 CA VAL B 24 13.099 -2.652 -4.661 1.00 1.72 C ATOM 372 C VAL B 24 14.211 -1.859 -5.373 1.00 1.51 C ATOM 373 O VAL B 24 14.209 -1.710 -6.595 1.00 1.37 O ATOM 374 CB VAL B 24 13.641 -4.040 -4.237 1.00 2.08 C ATOM 375 CG1 VAL B 24 12.604 -4.787 -3.379 1.00 2.82 C ATOM 376 CG2 VAL B 24 14.031 -4.923 -5.436 1.00 2.77 C ATOM 0 H VAL B 24 11.518 -3.731 -5.507 1.00 1.63 H new ATOM 0 HA VAL B 24 12.841 -2.054 -3.787 1.00 1.72 H new ATOM 0 HB VAL B 24 14.544 -3.849 -3.657 1.00 2.08 H new ATOM 0 HG11 VAL B 24 13.003 -5.760 -3.091 1.00 2.82 H new ATOM 0 HG12 VAL B 24 12.385 -4.205 -2.484 1.00 2.82 H new ATOM 0 HG13 VAL B 24 11.688 -4.926 -3.954 1.00 2.82 H new ATOM 0 HG21 VAL B 24 14.403 -5.882 -5.076 1.00 2.77 H new ATOM 0 HG22 VAL B 24 13.157 -5.087 -6.067 1.00 2.77 H new ATOM 0 HG23 VAL B 24 14.809 -4.426 -6.016 1.00 2.77 H new ATOM 386 N GLY B 25 15.155 -1.357 -4.566 1.00 1.89 N ATOM 387 CA GLY B 25 16.154 -0.363 -4.936 1.00 2.08 C ATOM 388 C GLY B 25 17.478 -0.913 -5.448 1.00 1.74 C ATOM 389 O GLY B 25 17.644 -2.118 -5.633 1.00 1.89 O ATOM 0 H GLY B 25 15.241 -1.651 -3.593 1.00 1.89 H new ATOM 0 HA2 GLY B 25 15.729 0.283 -5.704 1.00 2.08 H new ATOM 0 HA3 GLY B 25 16.354 0.264 -4.067 1.00 2.08 H new ATOM 393 N LEU B 26 18.398 0.015 -5.722 1.00 1.64 N ATOM 394 CA LEU B 26 19.625 -0.205 -6.499 1.00 1.82 C ATOM 395 C LEU B 26 20.804 0.679 -6.031 1.00 1.91 C ATOM 396 O LEU B 26 20.578 1.740 -5.445 1.00 2.12 O ATOM 397 CB LEU B 26 19.382 0.091 -8.001 1.00 2.58 C ATOM 398 CG LEU B 26 18.195 -0.610 -8.696 1.00 2.54 C ATOM 399 CD1 LEU B 26 16.929 0.265 -8.708 1.00 4.63 C ATOM 400 CD2 LEU B 26 18.549 -0.953 -10.152 1.00 2.18 C ATOM 0 H LEU B 26 18.307 0.978 -5.397 1.00 1.64 H new ATOM 0 HA LEU B 26 19.888 -1.251 -6.342 1.00 1.82 H new ATOM 0 HB2 LEU B 26 19.245 1.167 -8.111 1.00 2.58 H new ATOM 0 HB3 LEU B 26 20.290 -0.172 -8.544 1.00 2.58 H new ATOM 0 HG LEU B 26 17.995 -1.516 -8.124 1.00 2.54 H new ATOM 0 HD11 LEU B 26 16.121 -0.270 -9.207 1.00 4.63 H new ATOM 0 HD12 LEU B 26 16.635 0.493 -7.684 1.00 4.63 H new ATOM 0 HD13 LEU B 26 17.133 1.193 -9.242 1.00 4.63 H new ATOM 0 HD21 LEU B 26 17.701 -1.447 -10.626 1.00 2.18 H new ATOM 0 HD22 LEU B 26 18.786 -0.038 -10.694 1.00 2.18 H new ATOM 0 HD23 LEU B 26 19.412 -1.619 -10.170 1.00 2.18 H new ATOM 412 N PRO B 27 22.053 0.280 -6.335 1.00 2.06 N ATOM 413 CA PRO B 27 23.166 1.200 -6.582 1.00 2.41 C ATOM 414 C PRO B 27 23.172 1.753 -8.027 1.00 3.19 C ATOM 415 O PRO B 27 22.463 1.184 -8.892 1.00 3.42 O ATOM 416 CB PRO B 27 24.406 0.346 -6.319 1.00 2.46 C ATOM 417 CG PRO B 27 23.990 -1.009 -6.895 1.00 2.70 C ATOM 418 CD PRO B 27 22.487 -1.083 -6.612 1.00 2.28 C ATOM 0 HA PRO B 27 23.107 2.085 -5.949 1.00 2.41 H new ATOM 0 HB2 PRO B 27 25.290 0.746 -6.816 1.00 2.46 H new ATOM 0 HB3 PRO B 27 24.639 0.283 -5.256 1.00 2.46 H new ATOM 0 HG2 PRO B 27 24.199 -1.070 -7.963 1.00 2.70 H new ATOM 0 HG3 PRO B 27 24.527 -1.828 -6.417 1.00 2.70 H new ATOM 0 HD2 PRO B 27 21.951 -1.495 -7.467 1.00 2.28 H new ATOM 0 HD3 PRO B 27 22.283 -1.736 -5.763 1.00 2.28 H new ATOM 427 N PRO C 11 -22.323 -0.349 5.208 1.00 2.12 N ATOM 428 CA PRO C 11 -21.256 0.021 4.240 1.00 1.87 C ATOM 429 C PRO C 11 -20.065 -0.965 4.291 1.00 1.57 C ATOM 430 O PRO C 11 -19.978 -1.734 5.262 1.00 1.59 O ATOM 431 CB PRO C 11 -20.826 1.464 4.560 1.00 1.95 C ATOM 432 CG PRO C 11 -21.231 1.653 6.022 1.00 2.08 C ATOM 433 CD PRO C 11 -22.512 0.828 6.086 1.00 2.26 C ATOM 0 HA PRO C 11 -21.636 -0.038 3.220 1.00 1.87 H new ATOM 0 HB2 PRO C 11 -19.754 1.601 4.422 1.00 1.95 H new ATOM 0 HB3 PRO C 11 -21.326 2.183 3.911 1.00 1.95 H new ATOM 0 HG2 PRO C 11 -20.470 1.285 6.710 1.00 2.08 H new ATOM 0 HG3 PRO C 11 -21.404 2.701 6.269 1.00 2.08 H new ATOM 0 HD2 PRO C 11 -22.716 0.515 7.110 1.00 2.26 H new ATOM 0 HD3 PRO C 11 -23.367 1.419 5.757 1.00 2.26 H new ATOM 443 N PRO C 12 -19.179 -0.916 3.273 1.00 1.47 N ATOM 444 CA PRO C 12 -17.853 -1.541 3.238 1.00 1.35 C ATOM 445 C PRO C 12 -16.984 -1.256 4.473 1.00 1.15 C ATOM 446 O PRO C 12 -17.382 -0.533 5.389 1.00 1.34 O ATOM 447 CB PRO C 12 -17.190 -0.957 1.978 1.00 1.90 C ATOM 448 CG PRO C 12 -18.365 -0.726 1.042 1.00 1.59 C ATOM 449 CD PRO C 12 -19.418 -0.213 2.015 1.00 1.67 C ATOM 0 HA PRO C 12 -17.954 -2.626 3.228 1.00 1.35 H new ATOM 0 HB2 PRO C 12 -16.660 -0.030 2.195 1.00 1.90 H new ATOM 0 HB3 PRO C 12 -16.463 -1.647 1.549 1.00 1.90 H new ATOM 0 HG2 PRO C 12 -18.135 0.001 0.263 1.00 1.59 H new ATOM 0 HG3 PRO C 12 -18.679 -1.642 0.541 1.00 1.59 H new ATOM 0 HD2 PRO C 12 -19.334 0.866 2.148 1.00 1.67 H new ATOM 0 HD3 PRO C 12 -20.423 -0.410 1.642 1.00 1.67 H new ATOM 457 N GLY C 13 -15.765 -1.796 4.473 1.00 0.98 N ATOM 458 CA GLY C 13 -14.685 -1.339 5.357 1.00 1.16 C ATOM 459 C GLY C 13 -14.246 0.109 5.037 1.00 1.25 C ATOM 460 O GLY C 13 -14.315 0.520 3.874 1.00 1.38 O ATOM 0 H GLY C 13 -15.495 -2.565 3.859 1.00 0.98 H new ATOM 0 HA2 GLY C 13 -15.017 -1.396 6.394 1.00 1.16 H new ATOM 0 HA3 GLY C 13 -13.829 -2.007 5.259 1.00 1.16 H new ATOM 464 N PRO C 14 -13.795 0.892 6.036 1.00 1.41 N ATOM 465 CA PRO C 14 -13.562 2.337 5.934 1.00 1.77 C ATOM 466 C PRO C 14 -12.207 2.686 5.286 1.00 2.03 C ATOM 467 O PRO C 14 -11.362 3.300 5.932 1.00 3.60 O ATOM 468 CB PRO C 14 -13.659 2.825 7.388 1.00 2.19 C ATOM 469 CG PRO C 14 -13.021 1.660 8.146 1.00 1.97 C ATOM 470 CD PRO C 14 -13.644 0.475 7.423 1.00 1.59 C ATOM 0 HA PRO C 14 -14.285 2.822 5.279 1.00 1.77 H new ATOM 0 HB2 PRO C 14 -13.120 3.759 7.544 1.00 2.19 H new ATOM 0 HB3 PRO C 14 -14.691 2.997 7.694 1.00 2.19 H new ATOM 0 HG2 PRO C 14 -11.934 1.664 8.072 1.00 1.97 H new ATOM 0 HG3 PRO C 14 -13.268 1.673 9.208 1.00 1.97 H new ATOM 0 HD2 PRO C 14 -13.009 -0.408 7.499 1.00 1.59 H new ATOM 0 HD3 PRO C 14 -14.608 0.213 7.860 1.00 1.59 H new ATOM 478 N GLN C 15 -11.999 2.290 4.021 1.00 1.19 N ATOM 479 CA GLN C 15 -10.801 2.544 3.216 1.00 1.03 C ATOM 480 C GLN C 15 -9.606 1.666 3.632 1.00 0.79 C ATOM 481 O GLN C 15 -9.436 1.281 4.790 1.00 1.43 O ATOM 482 CB GLN C 15 -10.467 4.054 3.198 1.00 1.26 C ATOM 483 CG GLN C 15 -9.493 4.493 2.103 1.00 1.23 C ATOM 484 CD GLN C 15 -9.976 4.120 0.714 1.00 1.66 C ATOM 485 OE1 GLN C 15 -10.971 4.603 0.204 1.00 2.48 O ATOM 486 NE2 GLN C 15 -9.320 3.163 0.107 1.00 1.38 N ATOM 0 H GLN C 15 -12.701 1.756 3.508 1.00 1.19 H new ATOM 0 HA GLN C 15 -11.022 2.248 2.191 1.00 1.03 H new ATOM 0 HB2 GLN C 15 -11.395 4.614 3.082 1.00 1.26 H new ATOM 0 HB3 GLN C 15 -10.048 4.329 4.166 1.00 1.26 H new ATOM 0 HG2 GLN C 15 -9.352 5.572 2.158 1.00 1.23 H new ATOM 0 HG3 GLN C 15 -8.520 4.035 2.281 1.00 1.23 H new ATOM 0 HE21 GLN C 15 -8.487 2.762 0.539 1.00 1.38 H new ATOM 0 HE22 GLN C 15 -9.642 2.818 -0.798 1.00 1.38 H new ATOM 495 N GLY C 16 -8.773 1.309 2.654 1.00 0.85 N ATOM 496 CA GLY C 16 -7.488 0.648 2.889 1.00 1.08 C ATOM 497 C GLY C 16 -6.367 1.649 3.162 1.00 0.99 C ATOM 498 O GLY C 16 -6.322 2.726 2.570 1.00 1.03 O ATOM 0 H GLY C 16 -8.973 1.472 1.667 1.00 0.85 H new ATOM 0 HA2 GLY C 16 -7.580 -0.032 3.736 1.00 1.08 H new ATOM 0 HA3 GLY C 16 -7.229 0.042 2.021 1.00 1.08 H new ATOM 502 N ILE C 17 -5.418 1.270 4.019 1.00 1.03 N ATOM 503 CA ILE C 17 -4.210 2.060 4.337 1.00 1.07 C ATOM 504 C ILE C 17 -3.320 2.231 3.088 1.00 0.99 C ATOM 505 O ILE C 17 -3.285 1.351 2.237 1.00 1.08 O ATOM 506 CB ILE C 17 -3.457 1.405 5.525 1.00 1.26 C ATOM 507 CG1 ILE C 17 -4.347 1.395 6.794 1.00 1.41 C ATOM 508 CG2 ILE C 17 -2.125 2.127 5.802 1.00 1.44 C ATOM 509 CD1 ILE C 17 -3.764 0.605 7.974 1.00 2.18 C ATOM 0 H ILE C 17 -5.461 0.387 4.527 1.00 1.03 H new ATOM 0 HA ILE C 17 -4.501 3.065 4.644 1.00 1.07 H new ATOM 0 HB ILE C 17 -3.230 0.374 5.254 1.00 1.26 H new ATOM 0 HG12 ILE C 17 -4.518 2.424 7.111 1.00 1.41 H new ATOM 0 HG13 ILE C 17 -5.320 0.975 6.537 1.00 1.41 H new ATOM 0 HG21 ILE C 17 -1.618 1.647 6.639 1.00 1.44 H new ATOM 0 HG22 ILE C 17 -1.492 2.075 4.916 1.00 1.44 H new ATOM 0 HG23 ILE C 17 -2.321 3.171 6.047 1.00 1.44 H new ATOM 0 HD11 ILE C 17 -4.452 0.651 8.818 1.00 2.18 H new ATOM 0 HD12 ILE C 17 -3.620 -0.435 7.680 1.00 2.18 H new ATOM 0 HD13 ILE C 17 -2.806 1.037 8.263 1.00 2.18 H new ATOM 521 N ALA C 18 -2.591 3.345 2.969 1.00 0.98 N ATOM 522 CA ALA C 18 -1.666 3.601 1.858 1.00 0.95 C ATOM 523 C ALA C 18 -0.341 2.804 1.933 1.00 0.93 C ATOM 524 O ALA C 18 0.193 2.525 3.012 1.00 0.99 O ATOM 525 CB ALA C 18 -1.404 5.112 1.780 1.00 1.10 C ATOM 0 H ALA C 18 -2.626 4.104 3.649 1.00 0.98 H new ATOM 0 HA ALA C 18 -2.145 3.245 0.946 1.00 0.95 H new ATOM 0 HB1 ALA C 18 -0.718 5.320 0.959 1.00 1.10 H new ATOM 0 HB2 ALA C 18 -2.344 5.636 1.609 1.00 1.10 H new ATOM 0 HB3 ALA C 18 -0.963 5.454 2.717 1.00 1.10 H new ATOM 531 N GLY C 19 0.228 2.506 0.759 1.00 0.91 N ATOM 532 CA GLY C 19 1.504 1.815 0.587 1.00 0.95 C ATOM 533 C GLY C 19 2.675 2.771 0.763 1.00 0.93 C ATOM 534 O GLY C 19 2.572 3.974 0.525 1.00 1.03 O ATOM 0 H GLY C 19 -0.208 2.751 -0.130 1.00 0.91 H new ATOM 0 HA2 GLY C 19 1.582 1.003 1.311 1.00 0.95 H new ATOM 0 HA3 GLY C 19 1.545 1.363 -0.404 1.00 0.95 H new ATOM 538 N GLN C 20 3.815 2.238 1.182 1.00 1.00 N ATOM 539 CA GLN C 20 4.983 3.032 1.544 1.00 1.02 C ATOM 540 C GLN C 20 6.005 3.018 0.400 1.00 0.97 C ATOM 541 O GLN C 20 5.984 2.119 -0.448 1.00 1.03 O ATOM 542 CB GLN C 20 5.604 2.519 2.860 1.00 1.21 C ATOM 543 CG GLN C 20 4.586 2.258 3.996 1.00 1.63 C ATOM 544 CD GLN C 20 3.857 0.919 3.843 1.00 2.41 C ATOM 545 OE1 GLN C 20 4.473 -0.108 3.596 1.00 3.27 O ATOM 546 NE2 GLN C 20 2.541 0.872 3.878 1.00 2.70 N ATOM 0 H GLN C 20 3.957 1.233 1.281 1.00 1.00 H new ATOM 0 HA GLN C 20 4.672 4.064 1.708 1.00 1.02 H new ATOM 0 HB2 GLN C 20 6.144 1.595 2.655 1.00 1.21 H new ATOM 0 HB3 GLN C 20 6.337 3.246 3.208 1.00 1.21 H new ATOM 0 HG2 GLN C 20 5.105 2.277 4.954 1.00 1.63 H new ATOM 0 HG3 GLN C 20 3.854 3.065 4.014 1.00 1.63 H new ATOM 0 HE21 GLN C 20 2.006 1.716 4.082 1.00 2.70 H new ATOM 0 HE22 GLN C 20 2.057 -0.008 3.701 1.00 2.70 H new ATOM 555 N ARG C 21 6.924 3.993 0.414 1.00 1.06 N ATOM 556 CA ARG C 21 8.064 4.043 -0.506 1.00 1.06 C ATOM 557 C ARG C 21 8.833 2.727 -0.448 1.00 0.94 C ATOM 558 O ARG C 21 9.070 2.180 0.635 1.00 0.99 O ATOM 559 CB ARG C 21 8.928 5.282 -0.215 1.00 1.25 C ATOM 560 CG ARG C 21 9.963 5.683 -1.291 1.00 1.67 C ATOM 561 CD ARG C 21 11.394 5.118 -1.168 1.00 1.60 C ATOM 562 NE ARG C 21 12.405 6.150 -1.499 1.00 2.25 N ATOM 563 CZ ARG C 21 13.703 5.966 -1.730 1.00 3.07 C ATOM 564 NH1 ARG C 21 14.276 4.793 -1.664 1.00 3.83 N ATOM 565 NH2 ARG C 21 14.471 6.978 -2.056 1.00 3.79 N ATOM 0 H ARG C 21 6.895 4.774 1.070 1.00 1.06 H new ATOM 0 HA ARG C 21 7.718 4.153 -1.534 1.00 1.06 H new ATOM 0 HB2 ARG C 21 8.262 6.129 -0.053 1.00 1.25 H new ATOM 0 HB3 ARG C 21 9.460 5.112 0.721 1.00 1.25 H new ATOM 0 HG2 ARG C 21 9.568 5.383 -2.262 1.00 1.67 H new ATOM 0 HG3 ARG C 21 10.033 6.771 -1.298 1.00 1.67 H new ATOM 0 HD2 ARG C 21 11.559 4.755 -0.154 1.00 1.60 H new ATOM 0 HD3 ARG C 21 11.510 4.264 -1.835 1.00 1.60 H new ATOM 0 HE ARG C 21 12.068 7.111 -1.556 1.00 2.25 H new ATOM 0 HH11 ARG C 21 13.724 3.969 -1.427 1.00 3.83 H new ATOM 0 HH12 ARG C 21 15.275 4.702 -1.850 1.00 3.83 H new ATOM 0 HH21 ARG C 21 14.075 7.915 -2.134 1.00 3.79 H new ATOM 0 HH22 ARG C 21 15.465 6.828 -2.231 1.00 3.79 H new ATOM 579 N GLY C 22 9.182 2.209 -1.625 1.00 0.92 N ATOM 580 CA GLY C 22 9.833 0.907 -1.757 1.00 0.92 C ATOM 581 C GLY C 22 11.256 0.921 -1.218 1.00 0.98 C ATOM 582 O GLY C 22 11.767 1.956 -0.789 1.00 1.06 O ATOM 0 H GLY C 22 9.021 2.681 -2.515 1.00 0.92 H new ATOM 0 HA2 GLY C 22 9.251 0.156 -1.223 1.00 0.92 H new ATOM 0 HA3 GLY C 22 9.846 0.614 -2.807 1.00 0.92 H new ATOM 586 N VAL C 23 11.897 -0.244 -1.249 1.00 1.11 N ATOM 587 CA VAL C 23 13.257 -0.416 -0.724 1.00 1.25 C ATOM 588 C VAL C 23 14.237 0.530 -1.441 1.00 0.98 C ATOM 589 O VAL C 23 14.222 0.663 -2.658 1.00 0.87 O ATOM 590 CB VAL C 23 13.705 -1.895 -0.786 1.00 1.54 C ATOM 591 CG1 VAL C 23 15.086 -2.094 -0.157 1.00 1.87 C ATOM 592 CG2 VAL C 23 12.699 -2.799 -0.046 1.00 1.68 C ATOM 0 H VAL C 23 11.493 -1.097 -1.637 1.00 1.11 H new ATOM 0 HA VAL C 23 13.257 -0.142 0.331 1.00 1.25 H new ATOM 0 HB VAL C 23 13.750 -2.167 -1.841 1.00 1.54 H new ATOM 0 HG11 VAL C 23 15.366 -3.146 -0.220 1.00 1.87 H new ATOM 0 HG12 VAL C 23 15.820 -1.491 -0.692 1.00 1.87 H new ATOM 0 HG13 VAL C 23 15.057 -1.788 0.889 1.00 1.87 H new ATOM 0 HG21 VAL C 23 13.032 -3.835 -0.101 1.00 1.68 H new ATOM 0 HG22 VAL C 23 12.635 -2.493 0.998 1.00 1.68 H new ATOM 0 HG23 VAL C 23 11.718 -2.708 -0.511 1.00 1.68 H new ATOM 602 N VAL C 24 15.037 1.222 -0.639 1.00 1.15 N ATOM 603 CA VAL C 24 16.110 2.160 -0.980 1.00 1.27 C ATOM 604 C VAL C 24 17.335 1.465 -1.591 1.00 1.10 C ATOM 605 O VAL C 24 17.539 0.271 -1.370 1.00 1.16 O ATOM 606 CB VAL C 24 16.465 2.941 0.322 1.00 1.93 C ATOM 607 CG1 VAL C 24 16.946 2.016 1.461 1.00 3.53 C ATOM 608 CG2 VAL C 24 17.406 4.149 0.197 1.00 2.03 C ATOM 0 H VAL C 24 14.944 1.133 0.373 1.00 1.15 H new ATOM 0 HA VAL C 24 15.770 2.846 -1.756 1.00 1.27 H new ATOM 0 HB VAL C 24 15.497 3.377 0.570 1.00 1.93 H new ATOM 0 HG11 VAL C 24 17.179 2.614 2.342 1.00 3.53 H new ATOM 0 HG12 VAL C 24 16.160 1.301 1.705 1.00 3.53 H new ATOM 0 HG13 VAL C 24 17.839 1.479 1.141 1.00 3.53 H new ATOM 0 HG21 VAL C 24 17.562 4.592 1.181 1.00 2.03 H new ATOM 0 HG22 VAL C 24 18.363 3.824 -0.211 1.00 2.03 H new ATOM 0 HG23 VAL C 24 16.961 4.890 -0.468 1.00 2.03 H new ATOM 618 N GLY C 25 18.155 2.226 -2.321 1.00 1.09 N ATOM 619 CA GLY C 25 19.552 1.863 -2.616 1.00 1.19 C ATOM 620 C GLY C 25 20.413 1.513 -1.390 1.00 1.46 C ATOM 621 O GLY C 25 19.996 1.710 -0.248 1.00 1.81 O ATOM 0 H GLY C 25 17.871 3.117 -2.728 1.00 1.09 H new ATOM 0 HA2 GLY C 25 19.553 1.011 -3.295 1.00 1.19 H new ATOM 0 HA3 GLY C 25 20.022 2.692 -3.145 1.00 1.19 H new ATOM 625 N LEU C 26 21.592 0.927 -1.646 1.00 1.48 N ATOM 626 CA LEU C 26 22.433 0.228 -0.661 1.00 1.85 C ATOM 627 C LEU C 26 23.677 1.028 -0.231 1.00 2.14 C ATOM 628 O LEU C 26 24.446 1.431 -1.130 1.00 2.18 O ATOM 629 CB LEU C 26 22.853 -1.138 -1.255 1.00 1.93 C ATOM 630 CG LEU C 26 21.781 -2.202 -1.546 1.00 2.39 C ATOM 631 CD1 LEU C 26 20.916 -2.498 -0.321 1.00 3.95 C ATOM 632 CD2 LEU C 26 20.868 -1.887 -2.732 1.00 2.87 C ATOM 0 H LEU C 26 22.002 0.927 -2.580 1.00 1.48 H new ATOM 0 HA LEU C 26 21.839 0.097 0.244 1.00 1.85 H new ATOM 0 HB2 LEU C 26 23.378 -0.940 -2.190 1.00 1.93 H new ATOM 0 HB3 LEU C 26 23.576 -1.582 -0.571 1.00 1.93 H new ATOM 0 HG LEU C 26 22.364 -3.083 -1.815 1.00 2.39 H new ATOM 0 HD11 LEU C 26 20.174 -3.255 -0.574 1.00 3.95 H new ATOM 0 HD12 LEU C 26 21.546 -2.865 0.489 1.00 3.95 H new ATOM 0 HD13 LEU C 26 20.411 -1.586 -0.003 1.00 3.95 H new ATOM 0 HD21 LEU C 26 20.146 -2.693 -2.859 1.00 2.87 H new ATOM 0 HD22 LEU C 26 20.339 -0.952 -2.546 1.00 2.87 H new ATOM 0 HD23 LEU C 26 21.468 -1.791 -3.637 1.00 2.87 H new