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= 0.0539 K(o=0.054,f=-3.1!) USER MOD Single : A 20 GLN : amide:sc= -1.42 K(o=-1.4,f=0) USER MOD Single : B 15 GLN : amide:sc= -0.0948 K(o=-0.095,f=-6.3!) USER MOD Single : B 20 GLN : amide:sc= 0.161 K(o=0.16,f=-6.8!) USER MOD Single : C 15 GLN : amide:sc= -0.322 X(o=-0.32,f=-0.23) USER MOD Single : C 20 GLN : amide:sc= -1.2 K(o=-1.2,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -16.288 -8.543 0.979 1.00 3.60 N ATOM 9 CA PRO A 14 -14.922 -8.410 1.471 1.00 3.09 C ATOM 10 C PRO A 14 -14.907 -7.571 2.760 1.00 2.29 C ATOM 11 O PRO A 14 -15.959 -7.206 3.291 1.00 2.30 O ATOM 12 CB PRO A 14 -14.171 -7.739 0.312 1.00 3.73 C ATOM 13 CG PRO A 14 -15.225 -6.806 -0.275 1.00 4.00 C ATOM 14 CD PRO A 14 -16.526 -7.592 -0.105 1.00 4.07 C ATOM 0 HA PRO A 14 -14.456 -9.358 1.741 1.00 3.09 H new ATOM 0 HB2 PRO A 14 -13.295 -7.192 0.660 1.00 3.73 H new ATOM 0 HB3 PRO A 14 -13.822 -8.467 -0.420 1.00 3.73 H new ATOM 0 HG2 PRO A 14 -15.259 -5.854 0.254 1.00 4.00 H new ATOM 0 HG3 PRO A 14 -15.025 -6.582 -1.323 1.00 4.00 H new ATOM 0 HD2 PRO A 14 -17.355 -6.926 0.136 1.00 4.07 H new ATOM 0 HD3 PRO A 14 -16.791 -8.110 -1.027 1.00 4.07 H new ATOM 22 N GLN A 15 -13.705 -7.241 3.229 1.00 1.99 N ATOM 23 CA GLN A 15 -13.442 -6.107 4.112 1.00 1.50 C ATOM 24 C GLN A 15 -13.404 -4.797 3.299 1.00 1.45 C ATOM 25 O GLN A 15 -14.283 -4.583 2.462 1.00 1.49 O ATOM 26 CB GLN A 15 -12.236 -6.411 5.039 1.00 2.17 C ATOM 27 CG GLN A 15 -10.973 -7.108 4.481 1.00 2.33 C ATOM 28 CD GLN A 15 -10.666 -6.800 3.024 1.00 2.35 C ATOM 29 OE1 GLN A 15 -11.113 -7.501 2.127 1.00 2.79 O ATOM 30 NE2 GLN A 15 -9.972 -5.729 2.735 1.00 2.88 N ATOM 0 H GLN A 15 -12.864 -7.770 2.999 1.00 1.99 H new ATOM 0 HA GLN A 15 -14.260 -5.946 4.814 1.00 1.50 H new ATOM 0 HB2 GLN A 15 -11.916 -5.463 5.472 1.00 2.17 H new ATOM 0 HB3 GLN A 15 -12.607 -7.026 5.859 1.00 2.17 H new ATOM 0 HG2 GLN A 15 -10.116 -6.816 5.088 1.00 2.33 H new ATOM 0 HG3 GLN A 15 -11.091 -8.186 4.593 1.00 2.33 H new ATOM 0 HE21 GLN A 15 -9.600 -5.145 3.484 1.00 2.88 H new ATOM 0 HE22 GLN A 15 -9.803 -5.478 1.761 1.00 2.88 H new ATOM 39 N GLY A 16 -12.454 -3.893 3.556 1.00 1.47 N ATOM 40 CA GLY A 16 -12.233 -2.693 2.739 1.00 1.55 C ATOM 41 C GLY A 16 -11.278 -2.886 1.567 1.00 1.76 C ATOM 42 O GLY A 16 -11.189 -3.944 0.947 1.00 1.87 O ATOM 0 H GLY A 16 -11.811 -3.973 4.343 1.00 1.47 H new ATOM 0 HA2 GLY A 16 -13.194 -2.350 2.354 1.00 1.55 H new ATOM 0 HA3 GLY A 16 -11.845 -1.901 3.379 1.00 1.55 H new ATOM 46 N ILE A 17 -10.570 -1.818 1.228 1.00 2.03 N ATOM 47 CA ILE A 17 -9.559 -1.805 0.170 1.00 2.35 C ATOM 48 C ILE A 17 -8.232 -2.313 0.759 1.00 2.47 C ATOM 49 O ILE A 17 -8.009 -2.280 1.966 1.00 2.67 O ATOM 50 CB ILE A 17 -9.493 -0.385 -0.466 1.00 2.61 C ATOM 51 CG1 ILE A 17 -10.927 0.083 -0.852 1.00 2.40 C ATOM 52 CG2 ILE A 17 -8.541 -0.332 -1.671 1.00 3.52 C ATOM 53 CD1 ILE A 17 -11.049 1.306 -1.770 1.00 2.74 C ATOM 0 H ILE A 17 -10.682 -0.915 1.688 1.00 2.03 H new ATOM 0 HA ILE A 17 -9.811 -2.478 -0.650 1.00 2.35 H new ATOM 0 HB ILE A 17 -9.084 0.301 0.276 1.00 2.61 H new ATOM 0 HG12 ILE A 17 -11.435 -0.752 -1.335 1.00 2.40 H new ATOM 0 HG13 ILE A 17 -11.470 0.298 0.068 1.00 2.40 H new ATOM 0 HG21 ILE A 17 -8.528 0.678 -2.081 1.00 3.52 H new ATOM 0 HG22 ILE A 17 -7.535 -0.607 -1.353 1.00 3.52 H new ATOM 0 HG23 ILE A 17 -8.883 -1.029 -2.436 1.00 3.52 H new ATOM 0 HD11 ILE A 17 -12.102 1.518 -1.955 1.00 2.74 H new ATOM 0 HD12 ILE A 17 -10.584 2.168 -1.292 1.00 2.74 H new ATOM 0 HD13 ILE A 17 -10.548 1.102 -2.716 1.00 2.74 H new ATOM 65 N ALA A 18 -7.332 -2.790 -0.093 1.00 2.51 N ATOM 66 CA ALA A 18 -5.937 -3.140 0.205 1.00 2.65 C ATOM 67 C ALA A 18 -5.054 -1.893 0.475 1.00 2.87 C ATOM 68 O ALA A 18 -3.982 -1.734 -0.113 1.00 4.24 O ATOM 69 CB ALA A 18 -5.416 -4.020 -0.942 1.00 2.75 C ATOM 0 H ALA A 18 -7.565 -2.955 -1.072 1.00 2.51 H new ATOM 0 HA ALA A 18 -5.887 -3.704 1.136 1.00 2.65 H new ATOM 0 HB1 ALA A 18 -4.380 -4.296 -0.747 1.00 2.75 H new ATOM 0 HB2 ALA A 18 -6.024 -4.922 -1.014 1.00 2.75 H new ATOM 0 HB3 ALA A 18 -5.474 -3.467 -1.880 1.00 2.75 H new ATOM 75 N GLY A 19 -5.560 -0.976 1.306 1.00 1.72 N ATOM 76 CA GLY A 19 -4.988 0.346 1.554 1.00 1.59 C ATOM 77 C GLY A 19 -4.938 1.207 0.300 1.00 1.48 C ATOM 78 O GLY A 19 -5.728 1.045 -0.627 1.00 2.07 O ATOM 0 H GLY A 19 -6.411 -1.143 1.843 1.00 1.72 H new ATOM 0 HA2 GLY A 19 -5.577 0.855 2.317 1.00 1.59 H new ATOM 0 HA3 GLY A 19 -3.980 0.233 1.953 1.00 1.59 H new ATOM 82 N GLN A 20 -4.018 2.164 0.283 1.00 1.50 N ATOM 83 CA GLN A 20 -3.528 2.773 -0.956 1.00 1.46 C ATOM 84 C GLN A 20 -2.119 2.264 -1.281 1.00 1.30 C ATOM 85 O GLN A 20 -1.377 1.796 -0.412 1.00 1.47 O ATOM 86 CB GLN A 20 -3.526 4.314 -0.901 1.00 1.50 C ATOM 87 CG GLN A 20 -4.916 4.955 -0.751 1.00 1.58 C ATOM 88 CD GLN A 20 -5.186 5.464 0.663 1.00 3.75 C ATOM 89 OE1 GLN A 20 -5.346 6.646 0.901 1.00 4.99 O ATOM 90 NE2 GLN A 20 -5.198 4.608 1.658 1.00 4.97 N ATOM 0 H GLN A 20 -3.588 2.543 1.127 1.00 1.50 H new ATOM 0 HA GLN A 20 -4.219 2.476 -1.745 1.00 1.46 H new ATOM 0 HB2 GLN A 20 -2.902 4.633 -0.066 1.00 1.50 H new ATOM 0 HB3 GLN A 20 -3.061 4.696 -1.810 1.00 1.50 H new ATOM 0 HG2 GLN A 20 -5.006 5.784 -1.453 1.00 1.58 H new ATOM 0 HG3 GLN A 20 -5.679 4.224 -1.021 1.00 1.58 H new ATOM 0 HE21 GLN A 20 -5.065 3.613 1.476 1.00 4.97 H new ATOM 0 HE22 GLN A 20 -5.340 4.938 2.613 1.00 4.97 H new ATOM 99 N ARG A 21 -1.735 2.425 -2.549 1.00 1.27 N ATOM 100 CA ARG A 21 -0.350 2.341 -2.982 1.00 1.37 C ATOM 101 C ARG A 21 0.455 3.497 -2.377 1.00 1.59 C ATOM 102 O ARG A 21 -0.032 4.619 -2.270 1.00 2.10 O ATOM 103 CB ARG A 21 -0.318 2.359 -4.517 1.00 1.89 C ATOM 104 CG ARG A 21 1.011 1.898 -5.126 1.00 2.31 C ATOM 105 CD ARG A 21 1.349 0.444 -4.764 1.00 2.66 C ATOM 106 NE ARG A 21 2.196 -0.191 -5.784 1.00 2.91 N ATOM 107 CZ ARG A 21 1.844 -1.149 -6.634 1.00 3.18 C ATOM 108 NH1 ARG A 21 0.719 -1.826 -6.513 1.00 3.42 N ATOM 109 NH2 ARG A 21 2.655 -1.441 -7.627 1.00 4.01 N ATOM 0 H ARG A 21 -2.389 2.619 -3.308 1.00 1.27 H new ATOM 0 HA ARG A 21 0.108 1.414 -2.636 1.00 1.37 H new ATOM 0 HB2 ARG A 21 -1.117 1.720 -4.893 1.00 1.89 H new ATOM 0 HB3 ARG A 21 -0.530 3.371 -4.861 1.00 1.89 H new ATOM 0 HG2 ARG A 21 0.964 1.998 -6.210 1.00 2.31 H new ATOM 0 HG3 ARG A 21 1.812 2.551 -4.780 1.00 2.31 H new ATOM 0 HD2 ARG A 21 1.859 0.419 -3.801 1.00 2.66 H new ATOM 0 HD3 ARG A 21 0.427 -0.126 -4.651 1.00 2.66 H new ATOM 0 HE ARG A 21 3.159 0.140 -5.846 1.00 2.91 H new ATOM 0 HH11 ARG A 21 0.081 -1.621 -5.744 1.00 3.42 H new ATOM 0 HH12 ARG A 21 0.487 -2.554 -7.188 1.00 3.42 H new ATOM 0 HH21 ARG A 21 3.535 -0.935 -7.733 1.00 4.01 H new ATOM 0 HH22 ARG A 21 2.405 -2.173 -8.292 1.00 4.01 H new ATOM 123 N GLY A 22 1.689 3.203 -1.979 1.00 1.56 N ATOM 124 CA GLY A 22 2.643 4.153 -1.418 1.00 1.77 C ATOM 125 C GLY A 22 3.561 4.753 -2.467 1.00 1.98 C ATOM 126 O GLY A 22 3.359 4.603 -3.668 1.00 2.45 O ATOM 0 H GLY A 22 2.067 2.258 -2.041 1.00 1.56 H new ATOM 0 HA2 GLY A 22 2.099 4.954 -0.917 1.00 1.77 H new ATOM 0 HA3 GLY A 22 3.244 3.652 -0.659 1.00 1.77 H new ATOM 130 N VAL A 23 4.608 5.410 -1.986 1.00 1.84 N ATOM 131 CA VAL A 23 5.585 6.122 -2.804 1.00 2.08 C ATOM 132 C VAL A 23 6.619 5.122 -3.331 1.00 1.78 C ATOM 133 O VAL A 23 7.139 4.278 -2.597 1.00 1.58 O ATOM 134 CB VAL A 23 6.232 7.279 -2.011 1.00 2.34 C ATOM 135 CG1 VAL A 23 7.219 8.065 -2.881 1.00 2.95 C ATOM 136 CG2 VAL A 23 5.177 8.249 -1.449 1.00 2.68 C ATOM 0 H VAL A 23 4.808 5.465 -0.987 1.00 1.84 H new ATOM 0 HA VAL A 23 5.088 6.581 -3.659 1.00 2.08 H new ATOM 0 HB VAL A 23 6.767 6.821 -1.179 1.00 2.34 H new ATOM 0 HG11 VAL A 23 7.658 8.872 -2.295 1.00 2.95 H new ATOM 0 HG12 VAL A 23 8.008 7.399 -3.229 1.00 2.95 H new ATOM 0 HG13 VAL A 23 6.694 8.484 -3.739 1.00 2.95 H new ATOM 0 HG21 VAL A 23 5.674 9.048 -0.898 1.00 2.68 H new ATOM 0 HG22 VAL A 23 4.602 8.677 -2.270 1.00 2.68 H new ATOM 0 HG23 VAL A 23 4.507 7.710 -0.780 1.00 2.68 H new ATOM 146 N VAL A 24 6.892 5.224 -4.630 1.00 1.89 N ATOM 147 CA VAL A 24 7.831 4.354 -5.354 1.00 1.78 C ATOM 148 C VAL A 24 9.240 4.355 -4.743 1.00 1.46 C ATOM 149 O VAL A 24 9.718 5.369 -4.236 1.00 1.48 O ATOM 150 CB VAL A 24 7.904 4.697 -6.862 1.00 2.13 C ATOM 151 CG1 VAL A 24 6.523 4.518 -7.515 1.00 2.88 C ATOM 152 CG2 VAL A 24 8.413 6.123 -7.141 1.00 2.51 C ATOM 0 H VAL A 24 6.459 5.929 -5.227 1.00 1.89 H new ATOM 0 HA VAL A 24 7.427 3.347 -5.250 1.00 1.78 H new ATOM 0 HB VAL A 24 8.627 4.005 -7.295 1.00 2.13 H new ATOM 0 HG11 VAL A 24 6.587 4.762 -8.575 1.00 2.88 H new ATOM 0 HG12 VAL A 24 6.197 3.484 -7.400 1.00 2.88 H new ATOM 0 HG13 VAL A 24 5.804 5.181 -7.033 1.00 2.88 H new ATOM 0 HG21 VAL A 24 8.439 6.296 -8.217 1.00 2.51 H new ATOM 0 HG22 VAL A 24 7.745 6.846 -6.673 1.00 2.51 H new ATOM 0 HG23 VAL A 24 9.416 6.238 -6.731 1.00 2.51 H new ATOM 162 N GLY A 25 9.908 3.202 -4.805 1.00 1.34 N ATOM 163 CA GLY A 25 11.345 3.064 -4.559 1.00 1.13 C ATOM 164 C GLY A 25 12.115 3.217 -5.869 1.00 1.25 C ATOM 165 O GLY A 25 11.641 2.809 -6.927 1.00 1.75 O ATOM 0 H GLY A 25 9.455 2.317 -5.033 1.00 1.34 H new ATOM 0 HA2 GLY A 25 11.674 3.818 -3.844 1.00 1.13 H new ATOM 0 HA3 GLY A 25 11.555 2.091 -4.116 1.00 1.13 H new ATOM 169 N LEU A 26 13.299 3.815 -5.780 1.00 1.38 N ATOM 170 CA LEU A 26 14.271 3.893 -6.883 1.00 1.71 C ATOM 171 C LEU A 26 15.237 2.698 -6.833 1.00 1.62 C ATOM 172 O LEU A 26 15.387 2.145 -5.750 1.00 1.25 O ATOM 173 CB LEU A 26 15.030 5.234 -6.801 1.00 2.31 C ATOM 174 CG LEU A 26 14.185 6.476 -7.150 1.00 2.71 C ATOM 175 CD1 LEU A 26 15.005 7.746 -6.879 1.00 3.63 C ATOM 176 CD2 LEU A 26 13.713 6.471 -8.612 1.00 3.94 C ATOM 0 H LEU A 26 13.623 4.270 -4.926 1.00 1.38 H new ATOM 0 HA LEU A 26 13.745 3.849 -7.837 1.00 1.71 H new ATOM 0 HB2 LEU A 26 15.424 5.352 -5.792 1.00 2.31 H new ATOM 0 HB3 LEU A 26 15.886 5.193 -7.475 1.00 2.31 H new ATOM 0 HG LEU A 26 13.296 6.455 -6.520 1.00 2.71 H new ATOM 0 HD11 LEU A 26 14.408 8.624 -7.126 1.00 3.63 H new ATOM 0 HD12 LEU A 26 15.284 7.781 -5.826 1.00 3.63 H new ATOM 0 HD13 LEU A 26 15.906 7.735 -7.493 1.00 3.63 H new ATOM 0 HD21 LEU A 26 13.122 7.366 -8.807 1.00 3.94 H new ATOM 0 HD22 LEU A 26 14.579 6.456 -9.274 1.00 3.94 H new ATOM 0 HD23 LEU A 26 13.102 5.587 -8.794 1.00 3.94 H new ATOM 188 N PRO A 27 15.877 2.294 -7.945 1.00 2.21 N ATOM 189 CA PRO A 27 17.009 1.372 -7.937 1.00 2.66 C ATOM 190 C PRO A 27 18.287 2.143 -7.573 1.00 2.92 C ATOM 191 O PRO A 27 18.202 3.223 -6.981 1.00 2.82 O ATOM 192 CB PRO A 27 17.023 0.814 -9.364 1.00 3.44 C ATOM 193 CG PRO A 27 16.646 2.037 -10.195 1.00 3.46 C ATOM 194 CD PRO A 27 15.624 2.754 -9.307 1.00 2.72 C ATOM 0 HA PRO A 27 16.940 0.567 -7.205 1.00 2.66 H new ATOM 0 HB2 PRO A 27 18.003 0.422 -9.638 1.00 3.44 H new ATOM 0 HB3 PRO A 27 16.308 0.001 -9.490 1.00 3.44 H new ATOM 0 HG2 PRO A 27 17.511 2.666 -10.403 1.00 3.46 H new ATOM 0 HG3 PRO A 27 16.218 1.755 -11.157 1.00 3.46 H new ATOM 0 HD2 PRO A 27 15.736 3.836 -9.380 1.00 2.72 H new ATOM 0 HD3 PRO A 27 14.606 2.517 -9.615 1.00 2.72 H new ATOM 202 N GLY A 28 19.456 1.605 -7.943 1.00 3.52 N ATOM 203 CA GLY A 28 20.654 2.437 -8.159 1.00 4.20 C ATOM 204 C GLY A 28 20.539 3.370 -9.371 1.00 4.89 C ATOM 205 O GLY A 28 20.322 2.846 -10.486 1.00 5.43 O ATOM 206 OXT GLY A 28 20.667 4.598 -9.167 1.00 5.08 O ATOM 0 H GLY A 28 19.601 0.607 -8.099 1.00 3.52 H new ATOM 0 HA2 GLY A 28 20.838 3.035 -7.266 1.00 4.20 H new ATOM 0 HA3 GLY A 28 21.519 1.787 -8.291 1.00 4.20 H new ATOM 211 N PRO B 12 -21.695 -4.537 6.407 1.00 4.26 N ATOM 212 CA PRO B 12 -20.817 -4.107 5.281 1.00 3.52 C ATOM 213 C PRO B 12 -19.490 -4.870 5.358 1.00 2.64 C ATOM 214 O PRO B 12 -19.404 -5.806 6.148 1.00 2.40 O ATOM 215 CB PRO B 12 -20.637 -2.579 5.419 1.00 3.17 C ATOM 216 CG PRO B 12 -20.819 -2.345 6.919 1.00 3.38 C ATOM 217 CD PRO B 12 -21.942 -3.329 7.226 1.00 4.09 C ATOM 0 HA PRO B 12 -21.247 -4.329 4.304 1.00 3.52 H new ATOM 0 HB2 PRO B 12 -19.654 -2.256 5.077 1.00 3.17 H new ATOM 0 HB3 PRO B 12 -21.375 -2.031 4.833 1.00 3.17 H new ATOM 0 HG2 PRO B 12 -19.913 -2.562 7.484 1.00 3.38 H new ATOM 0 HG3 PRO B 12 -21.097 -1.316 7.146 1.00 3.38 H new ATOM 0 HD2 PRO B 12 -21.957 -3.579 8.287 1.00 4.09 H new ATOM 0 HD3 PRO B 12 -22.912 -2.893 6.988 1.00 4.09 H new ATOM 225 N GLY B 13 -18.471 -4.463 4.594 1.00 2.31 N ATOM 226 CA GLY B 13 -17.091 -4.808 4.926 1.00 1.79 C ATOM 227 C GLY B 13 -16.630 -4.008 6.157 1.00 1.62 C ATOM 228 O GLY B 13 -17.009 -2.837 6.264 1.00 2.17 O ATOM 0 H GLY B 13 -18.577 -3.900 3.750 1.00 2.31 H new ATOM 0 HA2 GLY B 13 -17.013 -5.877 5.126 1.00 1.79 H new ATOM 0 HA3 GLY B 13 -16.440 -4.594 4.078 1.00 1.79 H new ATOM 232 N PRO B 14 -15.857 -4.603 7.086 1.00 1.26 N ATOM 233 CA PRO B 14 -15.068 -3.872 8.077 1.00 1.51 C ATOM 234 C PRO B 14 -13.916 -3.127 7.382 1.00 1.39 C ATOM 235 O PRO B 14 -13.831 -3.131 6.158 1.00 2.43 O ATOM 236 CB PRO B 14 -14.567 -4.946 9.052 1.00 1.80 C ATOM 237 CG PRO B 14 -14.394 -6.148 8.129 1.00 1.55 C ATOM 238 CD PRO B 14 -15.626 -6.031 7.232 1.00 1.20 C ATOM 0 HA PRO B 14 -15.640 -3.109 8.604 1.00 1.51 H new ATOM 0 HB2 PRO B 14 -13.630 -4.659 9.530 1.00 1.80 H new ATOM 0 HB3 PRO B 14 -15.285 -5.142 9.849 1.00 1.80 H new ATOM 0 HG2 PRO B 14 -13.466 -6.096 7.559 1.00 1.55 H new ATOM 0 HG3 PRO B 14 -14.377 -7.088 8.680 1.00 1.55 H new ATOM 0 HD2 PRO B 14 -15.455 -6.503 6.265 1.00 1.20 H new ATOM 0 HD3 PRO B 14 -16.488 -6.526 7.680 1.00 1.20 H new ATOM 246 N GLN B 15 -13.031 -2.487 8.155 1.00 1.17 N ATOM 247 CA GLN B 15 -11.944 -1.636 7.665 1.00 1.11 C ATOM 248 C GLN B 15 -11.067 -2.276 6.572 1.00 1.07 C ATOM 249 O GLN B 15 -10.827 -3.486 6.559 1.00 1.46 O ATOM 250 CB GLN B 15 -11.093 -1.184 8.876 1.00 1.58 C ATOM 251 CG GLN B 15 -10.137 -0.003 8.613 1.00 1.89 C ATOM 252 CD GLN B 15 -10.892 1.203 8.077 1.00 3.27 C ATOM 253 OE1 GLN B 15 -11.175 1.277 6.895 1.00 4.11 O ATOM 254 NE2 GLN B 15 -11.344 2.120 8.907 1.00 4.64 N ATOM 0 H GLN B 15 -13.054 -2.550 9.173 1.00 1.17 H new ATOM 0 HA GLN B 15 -12.402 -0.780 7.170 1.00 1.11 H new ATOM 0 HB2 GLN B 15 -11.766 -0.910 9.688 1.00 1.58 H new ATOM 0 HB3 GLN B 15 -10.505 -2.034 9.222 1.00 1.58 H new ATOM 0 HG2 GLN B 15 -9.624 0.266 9.536 1.00 1.89 H new ATOM 0 HG3 GLN B 15 -9.371 -0.303 7.898 1.00 1.89 H new ATOM 0 HE21 GLN B 15 -11.113 2.068 9.899 1.00 4.64 H new ATOM 0 HE22 GLN B 15 -11.925 2.882 8.558 1.00 4.64 H new ATOM 263 N GLY B 16 -10.544 -1.427 5.678 1.00 1.01 N ATOM 264 CA GLY B 16 -9.509 -1.814 4.714 1.00 1.27 C ATOM 265 C GLY B 16 -8.168 -2.098 5.370 1.00 1.77 C ATOM 266 O GLY B 16 -7.891 -1.752 6.518 1.00 1.97 O ATOM 0 H GLY B 16 -10.828 -0.450 5.604 1.00 1.01 H new ATOM 0 HA2 GLY B 16 -9.838 -2.701 4.172 1.00 1.27 H new ATOM 0 HA3 GLY B 16 -9.387 -1.018 3.980 1.00 1.27 H new ATOM 270 N ILE B 17 -7.307 -2.726 4.586 1.00 2.11 N ATOM 271 CA ILE B 17 -5.945 -3.078 4.973 1.00 2.56 C ATOM 272 C ILE B 17 -5.060 -1.823 5.051 1.00 2.86 C ATOM 273 O ILE B 17 -5.332 -0.768 4.478 1.00 3.15 O ATOM 274 CB ILE B 17 -5.362 -4.157 4.016 1.00 2.87 C ATOM 275 CG1 ILE B 17 -6.380 -5.249 3.590 1.00 2.75 C ATOM 276 CG2 ILE B 17 -4.118 -4.855 4.608 1.00 3.61 C ATOM 277 CD1 ILE B 17 -7.011 -6.045 4.742 1.00 4.01 C ATOM 0 H ILE B 17 -7.540 -3.014 3.636 1.00 2.11 H new ATOM 0 HA ILE B 17 -5.965 -3.516 5.971 1.00 2.56 H new ATOM 0 HB ILE B 17 -5.086 -3.590 3.127 1.00 2.87 H new ATOM 0 HG12 ILE B 17 -7.178 -4.775 3.018 1.00 2.75 H new ATOM 0 HG13 ILE B 17 -5.879 -5.947 2.920 1.00 2.75 H new ATOM 0 HG21 ILE B 17 -3.748 -5.599 3.903 1.00 3.61 H new ATOM 0 HG22 ILE B 17 -3.340 -4.115 4.795 1.00 3.61 H new ATOM 0 HG23 ILE B 17 -4.386 -5.344 5.544 1.00 3.61 H new ATOM 0 HD11 ILE B 17 -7.706 -6.781 4.338 1.00 4.01 H new ATOM 0 HD12 ILE B 17 -6.228 -6.555 5.303 1.00 4.01 H new ATOM 0 HD13 ILE B 17 -7.547 -5.365 5.404 1.00 4.01 H new ATOM 289 N ALA B 18 -3.951 -1.965 5.758 1.00 2.82 N ATOM 290 CA ALA B 18 -2.734 -1.188 5.563 1.00 2.76 C ATOM 291 C ALA B 18 -2.323 -1.074 4.079 1.00 2.65 C ATOM 292 O ALA B 18 -2.539 -1.986 3.278 1.00 2.54 O ATOM 293 CB ALA B 18 -1.619 -1.802 6.418 1.00 2.48 C ATOM 0 H ALA B 18 -3.869 -2.648 6.511 1.00 2.82 H new ATOM 0 HA ALA B 18 -2.922 -0.164 5.884 1.00 2.76 H new ATOM 0 HB1 ALA B 18 -0.700 -1.231 6.283 1.00 2.48 H new ATOM 0 HB2 ALA B 18 -1.910 -1.777 7.468 1.00 2.48 H new ATOM 0 HB3 ALA B 18 -1.453 -2.835 6.112 1.00 2.48 H new ATOM 299 N GLY B 19 -1.712 0.063 3.733 1.00 2.78 N ATOM 300 CA GLY B 19 -1.223 0.352 2.388 1.00 2.73 C ATOM 301 C GLY B 19 0.144 -0.256 2.118 1.00 2.36 C ATOM 302 O GLY B 19 0.829 -0.768 3.003 1.00 2.26 O ATOM 0 H GLY B 19 -1.542 0.820 4.395 1.00 2.78 H new ATOM 0 HA2 GLY B 19 -1.936 -0.029 1.657 1.00 2.73 H new ATOM 0 HA3 GLY B 19 -1.170 1.432 2.249 1.00 2.73 H new ATOM 306 N GLN B 20 0.534 -0.218 0.851 1.00 2.44 N ATOM 307 CA GLN B 20 1.658 -0.990 0.331 1.00 2.06 C ATOM 308 C GLN B 20 2.750 -0.069 -0.215 1.00 1.86 C ATOM 309 O GLN B 20 2.486 0.737 -1.105 1.00 1.79 O ATOM 310 CB GLN B 20 1.146 -1.984 -0.712 1.00 2.54 C ATOM 311 CG GLN B 20 0.176 -1.386 -1.747 1.00 3.58 C ATOM 312 CD GLN B 20 -0.308 -2.452 -2.707 1.00 2.91 C ATOM 313 OE1 GLN B 20 -0.168 -2.359 -3.919 1.00 3.18 O ATOM 314 NE2 GLN B 20 -0.859 -3.519 -2.182 1.00 2.81 N ATOM 0 H GLN B 20 0.074 0.357 0.145 1.00 2.44 H new ATOM 0 HA GLN B 20 2.120 -1.559 1.138 1.00 2.06 H new ATOM 0 HB2 GLN B 20 2.000 -2.410 -1.238 1.00 2.54 H new ATOM 0 HB3 GLN B 20 0.646 -2.805 -0.198 1.00 2.54 H new ATOM 0 HG2 GLN B 20 -0.675 -0.936 -1.237 1.00 3.58 H new ATOM 0 HG3 GLN B 20 0.673 -0.590 -2.301 1.00 3.58 H new ATOM 0 HE21 GLN B 20 -0.972 -3.589 -1.171 1.00 2.81 H new ATOM 0 HE22 GLN B 20 -1.174 -4.279 -2.785 1.00 2.81 H new ATOM 323 N ARG B 21 3.986 -0.192 0.290 1.00 1.89 N ATOM 324 CA ARG B 21 5.110 0.631 -0.179 1.00 1.81 C ATOM 325 C ARG B 21 5.280 0.502 -1.703 1.00 1.82 C ATOM 326 O ARG B 21 5.231 -0.597 -2.252 1.00 1.86 O ATOM 327 CB ARG B 21 6.395 0.332 0.617 1.00 1.86 C ATOM 328 CG ARG B 21 7.101 -0.946 0.142 1.00 1.49 C ATOM 329 CD ARG B 21 7.969 -1.592 1.226 1.00 1.70 C ATOM 330 NE ARG B 21 8.654 -2.788 0.699 1.00 3.04 N ATOM 331 CZ ARG B 21 9.001 -3.888 1.365 1.00 3.81 C ATOM 332 NH1 ARG B 21 8.715 -4.062 2.641 1.00 3.61 N ATOM 333 NH2 ARG B 21 9.660 -4.845 0.741 1.00 5.37 N ATOM 0 H ARG B 21 4.233 -0.855 1.025 1.00 1.89 H new ATOM 0 HA ARG B 21 4.885 1.680 0.015 1.00 1.81 H new ATOM 0 HB2 ARG B 21 7.079 1.176 0.526 1.00 1.86 H new ATOM 0 HB3 ARG B 21 6.148 0.235 1.674 1.00 1.86 H new ATOM 0 HG2 ARG B 21 6.352 -1.665 -0.192 1.00 1.49 H new ATOM 0 HG3 ARG B 21 7.724 -0.710 -0.721 1.00 1.49 H new ATOM 0 HD2 ARG B 21 8.705 -0.873 1.586 1.00 1.70 H new ATOM 0 HD3 ARG B 21 7.349 -1.868 2.079 1.00 1.70 H new ATOM 0 HE ARG B 21 8.890 -2.770 -0.293 1.00 3.04 H new ATOM 0 HH11 ARG B 21 8.210 -3.339 3.154 1.00 3.61 H new ATOM 0 HH12 ARG B 21 8.999 -4.920 3.115 1.00 3.61 H new ATOM 0 HH21 ARG B 21 9.900 -4.740 -0.245 1.00 5.37 H new ATOM 0 HH22 ARG B 21 9.929 -5.690 1.244 1.00 5.37 H new ATOM 347 N GLY B 22 5.460 1.632 -2.385 1.00 1.99 N ATOM 348 CA GLY B 22 5.009 1.787 -3.783 1.00 2.65 C ATOM 349 C GLY B 22 5.706 0.869 -4.788 1.00 2.86 C ATOM 350 O GLY B 22 5.041 0.252 -5.618 1.00 4.28 O ATOM 0 H GLY B 22 5.915 2.459 -1.999 1.00 1.99 H new ATOM 0 HA2 GLY B 22 3.936 1.601 -3.826 1.00 2.65 H new ATOM 0 HA3 GLY B 22 5.166 2.822 -4.088 1.00 2.65 H new ATOM 354 N VAL B 23 7.028 0.795 -4.662 1.00 2.47 N ATOM 355 CA VAL B 23 8.053 0.038 -5.408 1.00 2.52 C ATOM 356 C VAL B 23 9.278 -0.044 -4.466 1.00 2.41 C ATOM 357 O VAL B 23 9.320 0.695 -3.484 1.00 3.19 O ATOM 358 CB VAL B 23 8.374 0.694 -6.789 1.00 3.35 C ATOM 359 CG1 VAL B 23 9.608 0.088 -7.471 1.00 3.77 C ATOM 360 CG2 VAL B 23 7.208 0.594 -7.788 1.00 3.59 C ATOM 0 H VAL B 23 7.478 1.342 -3.929 1.00 2.47 H new ATOM 0 HA VAL B 23 7.708 -0.962 -5.670 1.00 2.52 H new ATOM 0 HB VAL B 23 8.563 1.738 -6.540 1.00 3.35 H new ATOM 0 HG11 VAL B 23 9.778 0.586 -8.425 1.00 3.77 H new ATOM 0 HG12 VAL B 23 10.480 0.223 -6.831 1.00 3.77 H new ATOM 0 HG13 VAL B 23 9.444 -0.976 -7.641 1.00 3.77 H new ATOM 0 HG21 VAL B 23 7.492 1.068 -8.728 1.00 3.59 H new ATOM 0 HG22 VAL B 23 6.971 -0.455 -7.967 1.00 3.59 H new ATOM 0 HG23 VAL B 23 6.333 1.098 -7.378 1.00 3.59 H new ATOM 370 N VAL B 24 10.257 -0.918 -4.706 1.00 2.09 N ATOM 371 CA VAL B 24 11.566 -0.951 -4.042 1.00 2.02 C ATOM 372 C VAL B 24 12.659 -1.135 -5.100 1.00 1.85 C ATOM 373 O VAL B 24 12.370 -1.650 -6.182 1.00 2.02 O ATOM 374 CB VAL B 24 11.659 -2.093 -3.010 1.00 2.63 C ATOM 375 CG1 VAL B 24 10.712 -1.858 -1.820 1.00 3.74 C ATOM 376 CG2 VAL B 24 11.378 -3.493 -3.585 1.00 3.44 C ATOM 0 H VAL B 24 10.156 -1.658 -5.401 1.00 2.09 H new ATOM 0 HA VAL B 24 11.699 -0.009 -3.510 1.00 2.02 H new ATOM 0 HB VAL B 24 12.699 -2.073 -2.684 1.00 2.63 H new ATOM 0 HG11 VAL B 24 10.804 -2.683 -1.113 1.00 3.74 H new ATOM 0 HG12 VAL B 24 10.976 -0.924 -1.324 1.00 3.74 H new ATOM 0 HG13 VAL B 24 9.684 -1.801 -2.179 1.00 3.74 H new ATOM 0 HG21 VAL B 24 11.465 -4.236 -2.792 1.00 3.44 H new ATOM 0 HG22 VAL B 24 10.370 -3.520 -4.000 1.00 3.44 H new ATOM 0 HG23 VAL B 24 12.100 -3.715 -4.371 1.00 3.44 H new ATOM 386 N GLY B 25 13.888 -0.715 -4.790 1.00 1.76 N ATOM 387 CA GLY B 25 15.032 -0.828 -5.680 1.00 1.92 C ATOM 388 C GLY B 25 15.664 -2.207 -5.711 1.00 2.46 C ATOM 389 O GLY B 25 15.200 -3.156 -5.077 1.00 2.90 O ATOM 0 H GLY B 25 14.114 -0.280 -3.896 1.00 1.76 H new ATOM 0 HA2 GLY B 25 14.720 -0.561 -6.690 1.00 1.92 H new ATOM 0 HA3 GLY B 25 15.786 -0.102 -5.377 1.00 1.92 H new ATOM 393 N LEU B 26 16.764 -2.260 -6.452 1.00 2.72 N ATOM 394 CA LEU B 26 17.658 -3.402 -6.616 1.00 3.34 C ATOM 395 C LEU B 26 19.042 -2.921 -7.103 1.00 3.50 C ATOM 396 O LEU B 26 19.126 -1.814 -7.655 1.00 3.51 O ATOM 397 CB LEU B 26 17.037 -4.482 -7.537 1.00 4.28 C ATOM 398 CG LEU B 26 17.070 -4.215 -9.061 1.00 4.64 C ATOM 399 CD1 LEU B 26 16.595 -5.475 -9.800 1.00 6.11 C ATOM 400 CD2 LEU B 26 16.180 -3.035 -9.478 1.00 4.04 C ATOM 0 H LEU B 26 17.077 -1.452 -6.991 1.00 2.72 H new ATOM 0 HA LEU B 26 17.800 -3.883 -5.648 1.00 3.34 H new ATOM 0 HB2 LEU B 26 17.552 -5.424 -7.348 1.00 4.28 H new ATOM 0 HB3 LEU B 26 15.997 -4.622 -7.241 1.00 4.28 H new ATOM 0 HG LEU B 26 18.097 -3.962 -9.323 1.00 4.64 H new ATOM 0 HD11 LEU B 26 16.615 -5.296 -10.875 1.00 6.11 H new ATOM 0 HD12 LEU B 26 17.255 -6.309 -9.559 1.00 6.11 H new ATOM 0 HD13 LEU B 26 15.578 -5.716 -9.491 1.00 6.11 H new ATOM 0 HD21 LEU B 26 16.243 -2.895 -10.557 1.00 4.04 H new ATOM 0 HD22 LEU B 26 15.147 -3.242 -9.199 1.00 4.04 H new ATOM 0 HD23 LEU B 26 16.517 -2.129 -8.974 1.00 4.04 H new ATOM 412 N PRO B 27 20.091 -3.736 -6.879 1.00 3.81 N ATOM 413 CA PRO B 27 21.395 -3.630 -7.527 1.00 4.27 C ATOM 414 C PRO B 27 21.493 -4.541 -8.778 1.00 5.16 C ATOM 415 O PRO B 27 20.511 -5.262 -9.082 1.00 5.34 O ATOM 416 CB PRO B 27 22.345 -4.085 -6.414 1.00 4.06 C ATOM 417 CG PRO B 27 21.599 -5.297 -5.855 1.00 4.13 C ATOM 418 CD PRO B 27 20.128 -4.892 -5.987 1.00 3.88 C ATOM 0 HA PRO B 27 21.614 -2.632 -7.906 1.00 4.27 H new ATOM 0 HB2 PRO B 27 23.330 -4.351 -6.798 1.00 4.06 H new ATOM 0 HB3 PRO B 27 22.495 -3.312 -5.660 1.00 4.06 H new ATOM 0 HG2 PRO B 27 21.820 -6.202 -6.421 1.00 4.13 H new ATOM 0 HG3 PRO B 27 21.871 -5.495 -4.818 1.00 4.13 H new ATOM 0 HD2 PRO B 27 19.535 -5.712 -6.391 1.00 3.88 H new ATOM 0 HD3 PRO B 27 19.706 -4.644 -5.013 1.00 3.88 H new ATOM 427 N PRO C 11 -21.673 -0.729 1.161 1.00 3.52 N ATOM 428 CA PRO C 11 -20.266 -0.618 0.697 1.00 3.23 C ATOM 429 C PRO C 11 -19.385 -1.720 1.325 1.00 2.88 C ATOM 430 O PRO C 11 -19.825 -2.349 2.300 1.00 2.83 O ATOM 431 CB PRO C 11 -19.778 0.793 1.077 1.00 3.10 C ATOM 432 CG PRO C 11 -20.653 1.162 2.274 1.00 3.17 C ATOM 433 CD PRO C 11 -21.983 0.541 1.857 1.00 3.57 C ATOM 0 HA PRO C 11 -20.199 -0.761 -0.382 1.00 3.23 H new ATOM 0 HB2 PRO C 11 -18.720 0.795 1.338 1.00 3.10 H new ATOM 0 HB3 PRO C 11 -19.905 1.497 0.255 1.00 3.10 H new ATOM 0 HG2 PRO C 11 -20.276 0.743 3.207 1.00 3.17 H new ATOM 0 HG3 PRO C 11 -20.727 2.240 2.416 1.00 3.17 H new ATOM 0 HD2 PRO C 11 -22.613 0.359 2.728 1.00 3.57 H new ATOM 0 HD3 PRO C 11 -22.534 1.215 1.201 1.00 3.57 H new ATOM 443 N PRO C 12 -18.168 -1.938 0.793 1.00 2.70 N ATOM 444 CA PRO C 12 -17.069 -2.562 1.525 1.00 2.31 C ATOM 445 C PRO C 12 -16.585 -1.608 2.638 1.00 1.99 C ATOM 446 O PRO C 12 -17.281 -0.650 2.988 1.00 2.33 O ATOM 447 CB PRO C 12 -16.013 -2.841 0.445 1.00 2.49 C ATOM 448 CG PRO C 12 -16.205 -1.713 -0.559 1.00 2.75 C ATOM 449 CD PRO C 12 -17.706 -1.449 -0.504 1.00 2.93 C ATOM 0 HA PRO C 12 -17.334 -3.485 2.041 1.00 2.31 H new ATOM 0 HB2 PRO C 12 -15.006 -2.837 0.861 1.00 2.49 H new ATOM 0 HB3 PRO C 12 -16.163 -3.817 -0.017 1.00 2.49 H new ATOM 0 HG2 PRO C 12 -15.630 -0.828 -0.285 1.00 2.75 H new ATOM 0 HG3 PRO C 12 -15.884 -2.005 -1.559 1.00 2.75 H new ATOM 0 HD2 PRO C 12 -17.917 -0.385 -0.615 1.00 2.93 H new ATOM 0 HD3 PRO C 12 -18.220 -1.962 -1.317 1.00 2.93 H new ATOM 457 N GLY C 13 -15.396 -1.850 3.190 1.00 1.51 N ATOM 458 CA GLY C 13 -14.743 -0.936 4.132 1.00 1.28 C ATOM 459 C GLY C 13 -14.312 0.403 3.502 1.00 1.26 C ATOM 460 O GLY C 13 -14.065 0.468 2.293 1.00 1.64 O ATOM 0 H GLY C 13 -14.854 -2.692 2.996 1.00 1.51 H new ATOM 0 HA2 GLY C 13 -15.423 -0.735 4.960 1.00 1.28 H new ATOM 0 HA3 GLY C 13 -13.866 -1.428 4.552 1.00 1.28 H new ATOM 464 N PRO C 14 -14.208 1.478 4.309 1.00 1.15 N ATOM 465 CA PRO C 14 -13.937 2.838 3.846 1.00 1.35 C ATOM 466 C PRO C 14 -12.443 3.052 3.558 1.00 1.51 C ATOM 467 O PRO C 14 -11.700 3.501 4.426 1.00 2.97 O ATOM 468 CB PRO C 14 -14.451 3.736 4.981 1.00 1.86 C ATOM 469 CG PRO C 14 -14.179 2.893 6.229 1.00 1.83 C ATOM 470 CD PRO C 14 -14.480 1.480 5.742 1.00 1.33 C ATOM 0 HA PRO C 14 -14.430 3.063 2.900 1.00 1.35 H new ATOM 0 HB2 PRO C 14 -13.923 4.689 5.014 1.00 1.86 H new ATOM 0 HB3 PRO C 14 -15.511 3.963 4.869 1.00 1.86 H new ATOM 0 HG2 PRO C 14 -13.149 2.994 6.571 1.00 1.83 H new ATOM 0 HG3 PRO C 14 -14.821 3.181 7.062 1.00 1.83 H new ATOM 0 HD2 PRO C 14 -13.857 0.749 6.258 1.00 1.33 H new ATOM 0 HD3 PRO C 14 -15.517 1.212 5.942 1.00 1.33 H new ATOM 478 N GLN C 15 -12.001 2.732 2.334 1.00 1.19 N ATOM 479 CA GLN C 15 -10.600 2.811 1.907 1.00 1.02 C ATOM 480 C GLN C 15 -9.789 1.744 2.667 1.00 1.09 C ATOM 481 O GLN C 15 -10.115 0.568 2.566 1.00 2.82 O ATOM 482 CB GLN C 15 -10.072 4.277 1.963 1.00 0.96 C ATOM 483 CG GLN C 15 -8.702 4.555 1.305 1.00 0.94 C ATOM 484 CD GLN C 15 -8.615 4.061 -0.128 1.00 1.03 C ATOM 485 OE1 GLN C 15 -9.079 4.675 -1.069 1.00 1.29 O ATOM 486 NE2 GLN C 15 -8.053 2.893 -0.342 1.00 1.08 N ATOM 0 H GLN C 15 -12.624 2.403 1.596 1.00 1.19 H new ATOM 0 HA GLN C 15 -10.484 2.562 0.852 1.00 1.02 H new ATOM 0 HB2 GLN C 15 -10.812 4.922 1.489 1.00 0.96 H new ATOM 0 HB3 GLN C 15 -10.012 4.576 3.010 1.00 0.96 H new ATOM 0 HG2 GLN C 15 -8.508 5.627 1.325 1.00 0.94 H new ATOM 0 HG3 GLN C 15 -7.919 4.078 1.895 1.00 0.94 H new ATOM 0 HE21 GLN C 15 -7.659 2.366 0.438 1.00 1.08 H new ATOM 0 HE22 GLN C 15 -8.010 2.513 -1.288 1.00 1.08 H new ATOM 495 N GLY C 16 -8.737 2.153 3.367 1.00 1.30 N ATOM 496 CA GLY C 16 -7.670 1.415 4.061 1.00 1.17 C ATOM 497 C GLY C 16 -6.572 2.423 4.424 1.00 1.39 C ATOM 498 O GLY C 16 -6.691 3.614 4.118 1.00 1.89 O ATOM 0 H GLY C 16 -8.586 3.155 3.480 1.00 1.30 H new ATOM 0 HA2 GLY C 16 -8.059 0.932 4.958 1.00 1.17 H new ATOM 0 HA3 GLY C 16 -7.271 0.627 3.422 1.00 1.17 H new ATOM 502 N ILE C 17 -5.485 1.989 5.054 1.00 1.17 N ATOM 503 CA ILE C 17 -4.360 2.902 5.354 1.00 1.29 C ATOM 504 C ILE C 17 -3.559 3.202 4.069 1.00 1.39 C ATOM 505 O ILE C 17 -3.587 2.449 3.096 1.00 1.54 O ATOM 506 CB ILE C 17 -3.462 2.427 6.533 1.00 1.33 C ATOM 507 CG1 ILE C 17 -4.237 1.589 7.587 1.00 1.24 C ATOM 508 CG2 ILE C 17 -2.800 3.643 7.218 1.00 1.95 C ATOM 509 CD1 ILE C 17 -3.378 1.046 8.737 1.00 2.27 C ATOM 0 H ILE C 17 -5.349 1.028 5.367 1.00 1.17 H new ATOM 0 HA ILE C 17 -4.791 3.837 5.711 1.00 1.29 H new ATOM 0 HB ILE C 17 -2.700 1.776 6.104 1.00 1.33 H new ATOM 0 HG12 ILE C 17 -5.033 2.205 8.006 1.00 1.24 H new ATOM 0 HG13 ILE C 17 -4.716 0.750 7.082 1.00 1.24 H new ATOM 0 HG21 ILE C 17 -2.174 3.300 8.042 1.00 1.95 H new ATOM 0 HG22 ILE C 17 -2.186 4.179 6.494 1.00 1.95 H new ATOM 0 HG23 ILE C 17 -3.572 4.309 7.602 1.00 1.95 H new ATOM 0 HD11 ILE C 17 -4.005 0.475 9.421 1.00 2.27 H new ATOM 0 HD12 ILE C 17 -2.598 0.400 8.335 1.00 2.27 H new ATOM 0 HD13 ILE C 17 -2.920 1.877 9.273 1.00 2.27 H new ATOM 521 N ALA C 18 -2.846 4.323 4.027 1.00 1.51 N ATOM 522 CA ALA C 18 -1.937 4.677 2.934 1.00 1.62 C ATOM 523 C ALA C 18 -0.612 3.890 3.001 1.00 1.49 C ATOM 524 O ALA C 18 -0.234 3.393 4.065 1.00 1.32 O ATOM 525 CB ALA C 18 -1.722 6.195 2.949 1.00 1.86 C ATOM 0 H ALA C 18 -2.882 5.027 4.764 1.00 1.51 H new ATOM 0 HA ALA C 18 -2.388 4.394 1.983 1.00 1.62 H new ATOM 0 HB1 ALA C 18 -1.047 6.475 2.140 1.00 1.86 H new ATOM 0 HB2 ALA C 18 -2.679 6.699 2.814 1.00 1.86 H new ATOM 0 HB3 ALA C 18 -1.287 6.491 3.904 1.00 1.86 H new ATOM 531 N GLY C 19 0.098 3.793 1.869 1.00 1.66 N ATOM 532 CA GLY C 19 1.400 3.129 1.760 1.00 1.63 C ATOM 533 C GLY C 19 2.561 4.123 1.826 1.00 1.57 C ATOM 534 O GLY C 19 2.403 5.317 1.587 1.00 1.73 O ATOM 0 H GLY C 19 -0.226 4.184 0.984 1.00 1.66 H new ATOM 0 HA2 GLY C 19 1.502 2.399 2.563 1.00 1.63 H new ATOM 0 HA3 GLY C 19 1.448 2.578 0.821 1.00 1.63 H new ATOM 538 N GLN C 20 3.755 3.628 2.131 1.00 1.47 N ATOM 539 CA GLN C 20 4.937 4.442 2.428 1.00 1.54 C ATOM 540 C GLN C 20 5.903 4.511 1.228 1.00 1.51 C ATOM 541 O GLN C 20 5.666 3.925 0.170 1.00 1.58 O ATOM 542 CB GLN C 20 5.631 3.872 3.691 1.00 1.67 C ATOM 543 CG GLN C 20 4.791 3.936 4.988 1.00 2.13 C ATOM 544 CD GLN C 20 3.517 3.089 4.938 1.00 2.50 C ATOM 545 OE1 GLN C 20 3.505 2.002 4.379 1.00 3.00 O ATOM 546 NE2 GLN C 20 2.390 3.614 5.367 1.00 3.00 N ATOM 0 H GLN C 20 3.937 2.626 2.181 1.00 1.47 H new ATOM 0 HA GLN C 20 4.624 5.468 2.622 1.00 1.54 H new ATOM 0 HB2 GLN C 20 5.899 2.833 3.501 1.00 1.67 H new ATOM 0 HB3 GLN C 20 6.561 4.417 3.852 1.00 1.67 H new ATOM 0 HG2 GLN C 20 5.405 3.604 5.825 1.00 2.13 H new ATOM 0 HG3 GLN C 20 4.520 4.973 5.184 1.00 2.13 H new ATOM 0 HE21 GLN C 20 2.395 4.521 5.834 1.00 3.00 H new ATOM 0 HE22 GLN C 20 1.511 3.114 5.233 1.00 3.00 H new ATOM 555 N ARG C 21 7.019 5.226 1.392 1.00 1.54 N ATOM 556 CA ARG C 21 8.201 5.112 0.525 1.00 1.49 C ATOM 557 C ARG C 21 8.848 3.733 0.695 1.00 1.44 C ATOM 558 O ARG C 21 8.967 3.219 1.805 1.00 1.57 O ATOM 559 CB ARG C 21 9.170 6.269 0.823 1.00 1.67 C ATOM 560 CG ARG C 21 10.549 6.248 0.133 1.00 1.97 C ATOM 561 CD ARG C 21 10.576 6.214 -1.410 1.00 1.58 C ATOM 562 NE ARG C 21 11.670 7.049 -1.955 1.00 2.32 N ATOM 563 CZ ARG C 21 12.931 6.685 -2.175 1.00 2.84 C ATOM 564 NH1 ARG C 21 13.353 5.457 -1.959 1.00 3.33 N ATOM 565 NH2 ARG C 21 13.805 7.565 -2.621 1.00 3.73 N ATOM 0 H ARG C 21 7.131 5.910 2.140 1.00 1.54 H new ATOM 0 HA ARG C 21 7.910 5.194 -0.522 1.00 1.49 H new ATOM 0 HB2 ARG C 21 8.673 7.200 0.551 1.00 1.67 H new ATOM 0 HB3 ARG C 21 9.335 6.299 1.900 1.00 1.67 H new ATOM 0 HG2 ARG C 21 11.101 7.129 0.459 1.00 1.97 H new ATOM 0 HG3 ARG C 21 11.094 5.377 0.498 1.00 1.97 H new ATOM 0 HD2 ARG C 21 10.699 5.186 -1.750 1.00 1.58 H new ATOM 0 HD3 ARG C 21 9.621 6.566 -1.799 1.00 1.58 H new ATOM 0 HE ARG C 21 11.430 8.013 -2.188 1.00 2.32 H new ATOM 0 HH11 ARG C 21 12.706 4.749 -1.612 1.00 3.33 H new ATOM 0 HH12 ARG C 21 14.327 5.213 -2.139 1.00 3.33 H new ATOM 0 HH21 ARG C 21 13.515 8.527 -2.798 1.00 3.73 H new ATOM 0 HH22 ARG C 21 14.771 7.284 -2.789 1.00 3.73 H new ATOM 579 N GLY C 22 9.272 3.141 -0.422 1.00 1.35 N ATOM 580 CA GLY C 22 10.059 1.903 -0.451 1.00 1.43 C ATOM 581 C GLY C 22 11.559 2.180 -0.530 1.00 1.21 C ATOM 582 O GLY C 22 11.975 3.322 -0.715 1.00 1.26 O ATOM 0 H GLY C 22 9.075 3.514 -1.351 1.00 1.35 H new ATOM 0 HA2 GLY C 22 9.845 1.317 0.443 1.00 1.43 H new ATOM 0 HA3 GLY C 22 9.756 1.301 -1.308 1.00 1.43 H new ATOM 586 N VAL C 23 12.364 1.128 -0.397 1.00 1.33 N ATOM 587 CA VAL C 23 13.835 1.182 -0.437 1.00 1.41 C ATOM 588 C VAL C 23 14.324 1.801 -1.754 1.00 1.13 C ATOM 589 O VAL C 23 13.711 1.608 -2.801 1.00 0.92 O ATOM 590 CB VAL C 23 14.489 -0.215 -0.242 1.00 1.67 C ATOM 591 CG1 VAL C 23 15.910 -0.073 0.328 1.00 2.18 C ATOM 592 CG2 VAL C 23 13.693 -1.119 0.721 1.00 1.86 C ATOM 0 H VAL C 23 12.006 0.184 -0.254 1.00 1.33 H new ATOM 0 HA VAL C 23 14.143 1.812 0.398 1.00 1.41 H new ATOM 0 HB VAL C 23 14.503 -0.675 -1.230 1.00 1.67 H new ATOM 0 HG11 VAL C 23 16.351 -1.062 0.457 1.00 2.18 H new ATOM 0 HG12 VAL C 23 16.522 0.510 -0.361 1.00 2.18 H new ATOM 0 HG13 VAL C 23 15.866 0.434 1.292 1.00 2.18 H new ATOM 0 HG21 VAL C 23 14.197 -2.080 0.818 1.00 1.86 H new ATOM 0 HG22 VAL C 23 13.630 -0.642 1.699 1.00 1.86 H new ATOM 0 HG23 VAL C 23 12.688 -1.274 0.328 1.00 1.86 H new ATOM 602 N VAL C 24 15.418 2.556 -1.692 1.00 1.45 N ATOM 603 CA VAL C 24 16.215 2.964 -2.855 1.00 1.56 C ATOM 604 C VAL C 24 17.069 1.756 -3.337 1.00 1.46 C ATOM 605 O VAL C 24 16.850 0.637 -2.863 1.00 1.46 O ATOM 606 CB VAL C 24 16.999 4.249 -2.480 1.00 2.20 C ATOM 607 CG1 VAL C 24 17.897 4.118 -1.238 1.00 2.86 C ATOM 608 CG2 VAL C 24 17.771 4.904 -3.627 1.00 4.13 C ATOM 0 H VAL C 24 15.788 2.912 -0.811 1.00 1.45 H new ATOM 0 HA VAL C 24 15.606 3.233 -3.718 1.00 1.56 H new ATOM 0 HB VAL C 24 16.185 4.927 -2.223 1.00 2.20 H new ATOM 0 HG11 VAL C 24 18.404 5.065 -1.054 1.00 2.86 H new ATOM 0 HG12 VAL C 24 17.286 3.860 -0.373 1.00 2.86 H new ATOM 0 HG13 VAL C 24 18.638 3.336 -1.406 1.00 2.86 H new ATOM 0 HG21 VAL C 24 18.283 5.793 -3.260 1.00 4.13 H new ATOM 0 HG22 VAL C 24 18.504 4.200 -4.021 1.00 4.13 H new ATOM 0 HG23 VAL C 24 17.077 5.186 -4.418 1.00 4.13 H new ATOM 618 N GLY C 25 18.032 1.942 -4.246 1.00 1.68 N ATOM 619 CA GLY C 25 19.128 0.983 -4.468 1.00 1.78 C ATOM 620 C GLY C 25 19.891 0.599 -3.186 1.00 1.90 C ATOM 621 O GLY C 25 19.685 1.190 -2.122 1.00 1.98 O ATOM 0 H GLY C 25 18.077 2.762 -4.851 1.00 1.68 H new ATOM 0 HA2 GLY C 25 18.721 0.079 -4.921 1.00 1.78 H new ATOM 0 HA3 GLY C 25 19.831 1.409 -5.184 1.00 1.78 H new ATOM 625 N LEU C 26 20.726 -0.439 -3.287 1.00 2.22 N ATOM 626 CA LEU C 26 21.426 -1.090 -2.169 1.00 2.48 C ATOM 627 C LEU C 26 22.887 -0.632 -2.036 1.00 2.82 C ATOM 628 O LEU C 26 23.591 -0.651 -3.067 1.00 3.26 O ATOM 629 CB LEU C 26 21.336 -2.625 -2.348 1.00 2.97 C ATOM 630 CG LEU C 26 20.000 -3.251 -1.927 1.00 3.48 C ATOM 631 CD1 LEU C 26 18.810 -2.856 -2.805 1.00 4.69 C ATOM 632 CD2 LEU C 26 20.135 -4.774 -1.920 1.00 4.24 C ATOM 0 H LEU C 26 20.944 -0.869 -4.186 1.00 2.22 H new ATOM 0 HA LEU C 26 20.936 -0.795 -1.241 1.00 2.48 H new ATOM 0 HB2 LEU C 26 21.518 -2.865 -3.396 1.00 2.97 H new ATOM 0 HB3 LEU C 26 22.135 -3.090 -1.771 1.00 2.97 H new ATOM 0 HG LEU C 26 19.786 -2.862 -0.932 1.00 3.48 H new ATOM 0 HD11 LEU C 26 17.908 -3.343 -2.436 1.00 4.69 H new ATOM 0 HD12 LEU C 26 18.677 -1.775 -2.773 1.00 4.69 H new ATOM 0 HD13 LEU C 26 18.996 -3.168 -3.833 1.00 4.69 H new ATOM 0 HD21 LEU C 26 19.187 -5.222 -1.621 1.00 4.24 H new ATOM 0 HD22 LEU C 26 20.401 -5.120 -2.919 1.00 4.24 H new ATOM 0 HD23 LEU C 26 20.913 -5.067 -1.215 1.00 4.24 H new