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= 0.205 X(o=0.2,f=-0.093) USER MOD Single : A 20 GLN : amide:sc= -0.142 K(o=-0.14,f=-1.1) USER MOD Single : B 15 GLN : amide:sc= 0.254 K(o=0.25,f=-0.48) USER MOD Single : B 20 GLN : amide:sc= 0.645 K(o=0.64,f=-6.1!) USER MOD Single : C 15 GLN : amide:sc= -0.394 X(o=-0.39,f=-0.045) USER MOD Single : C 20 GLN : amide:sc= -1.01 K(o=-1,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -19.069 -7.195 4.035 1.00 2.05 N ATOM 9 CA PRO A 14 -17.896 -7.549 3.243 1.00 1.79 C ATOM 10 C PRO A 14 -16.824 -6.458 3.335 1.00 1.20 C ATOM 11 O PRO A 14 -17.121 -5.326 3.712 1.00 1.11 O ATOM 12 CB PRO A 14 -18.414 -7.738 1.814 1.00 2.21 C ATOM 13 CG PRO A 14 -19.583 -6.758 1.739 1.00 2.22 C ATOM 14 CD PRO A 14 -20.150 -6.750 3.161 1.00 2.25 C ATOM 0 HA PRO A 14 -17.413 -8.457 3.604 1.00 1.79 H new ATOM 0 HB2 PRO A 14 -17.648 -7.509 1.073 1.00 2.21 H new ATOM 0 HB3 PRO A 14 -18.735 -8.764 1.634 1.00 2.21 H new ATOM 0 HG2 PRO A 14 -19.253 -5.765 1.435 1.00 2.22 H new ATOM 0 HG3 PRO A 14 -20.329 -7.081 1.013 1.00 2.22 H new ATOM 0 HD2 PRO A 14 -20.489 -5.752 3.439 1.00 2.25 H new ATOM 0 HD3 PRO A 14 -21.012 -7.413 3.240 1.00 2.25 H new ATOM 22 N GLN A 15 -15.589 -6.834 2.996 1.00 1.22 N ATOM 23 CA GLN A 15 -14.377 -6.021 2.992 1.00 1.15 C ATOM 24 C GLN A 15 -14.514 -4.663 2.294 1.00 1.06 C ATOM 25 O GLN A 15 -15.300 -4.484 1.369 1.00 1.24 O ATOM 26 CB GLN A 15 -13.288 -6.864 2.293 1.00 1.86 C ATOM 27 CG GLN A 15 -11.846 -6.499 2.661 1.00 1.15 C ATOM 28 CD GLN A 15 -11.569 -6.802 4.128 1.00 2.84 C ATOM 29 OE1 GLN A 15 -11.729 -7.915 4.597 1.00 4.14 O ATOM 30 NE2 GLN A 15 -11.244 -5.816 4.929 1.00 4.03 N ATOM 0 H GLN A 15 -15.399 -7.790 2.694 1.00 1.22 H new ATOM 0 HA GLN A 15 -14.132 -5.773 4.025 1.00 1.15 H new ATOM 0 HB2 GLN A 15 -13.453 -7.914 2.534 1.00 1.86 H new ATOM 0 HB3 GLN A 15 -13.408 -6.762 1.214 1.00 1.86 H new ATOM 0 HG2 GLN A 15 -11.153 -7.058 2.032 1.00 1.15 H new ATOM 0 HG3 GLN A 15 -11.672 -5.441 2.464 1.00 1.15 H new ATOM 0 HE21 GLN A 15 -11.106 -4.878 4.553 1.00 4.03 H new ATOM 0 HE22 GLN A 15 -11.129 -5.987 5.928 1.00 4.03 H new ATOM 39 N GLY A 16 -13.708 -3.702 2.747 1.00 0.96 N ATOM 40 CA GLY A 16 -13.579 -2.371 2.148 1.00 0.98 C ATOM 41 C GLY A 16 -12.627 -2.283 0.962 1.00 0.98 C ATOM 42 O GLY A 16 -11.939 -3.235 0.599 1.00 1.27 O ATOM 0 H GLY A 16 -13.110 -3.831 3.563 1.00 0.96 H new ATOM 0 HA2 GLY A 16 -14.566 -2.037 1.827 1.00 0.98 H new ATOM 0 HA3 GLY A 16 -13.242 -1.675 2.916 1.00 0.98 H new ATOM 46 N ILE A 17 -12.577 -1.080 0.385 1.00 1.11 N ATOM 47 CA ILE A 17 -11.799 -0.751 -0.820 1.00 1.23 C ATOM 48 C ILE A 17 -10.293 -0.858 -0.536 1.00 1.18 C ATOM 49 O ILE A 17 -9.823 -0.331 0.473 1.00 1.23 O ATOM 50 CB ILE A 17 -12.148 0.673 -1.326 1.00 1.52 C ATOM 51 CG1 ILE A 17 -13.663 0.978 -1.324 1.00 2.04 C ATOM 52 CG2 ILE A 17 -11.532 0.902 -2.722 1.00 1.84 C ATOM 53 CD1 ILE A 17 -13.999 2.417 -1.729 1.00 2.34 C ATOM 0 H ILE A 17 -13.092 -0.280 0.753 1.00 1.11 H new ATOM 0 HA ILE A 17 -12.059 -1.469 -1.598 1.00 1.23 H new ATOM 0 HB ILE A 17 -11.711 1.376 -0.617 1.00 1.52 H new ATOM 0 HG12 ILE A 17 -14.164 0.291 -2.006 1.00 2.04 H new ATOM 0 HG13 ILE A 17 -14.062 0.787 -0.328 1.00 2.04 H new ATOM 0 HG21 ILE A 17 -11.782 1.904 -3.070 1.00 1.84 H new ATOM 0 HG22 ILE A 17 -10.449 0.798 -2.663 1.00 1.84 H new ATOM 0 HG23 ILE A 17 -11.930 0.166 -3.420 1.00 1.84 H new ATOM 0 HD11 ILE A 17 -15.079 2.559 -1.705 1.00 2.34 H new ATOM 0 HD12 ILE A 17 -13.527 3.111 -1.033 1.00 2.34 H new ATOM 0 HD13 ILE A 17 -13.630 2.607 -2.737 1.00 2.34 H new ATOM 65 N ALA A 18 -9.530 -1.488 -1.433 1.00 1.21 N ATOM 66 CA ALA A 18 -8.075 -1.580 -1.345 1.00 1.30 C ATOM 67 C ALA A 18 -7.406 -0.195 -1.275 1.00 1.44 C ATOM 68 O ALA A 18 -7.790 0.745 -1.974 1.00 1.99 O ATOM 69 CB ALA A 18 -7.559 -2.401 -2.533 1.00 1.43 C ATOM 0 H ALA A 18 -9.915 -1.956 -2.254 1.00 1.21 H new ATOM 0 HA ALA A 18 -7.810 -2.083 -0.415 1.00 1.30 H new ATOM 0 HB1 ALA A 18 -6.473 -2.477 -2.479 1.00 1.43 H new ATOM 0 HB2 ALA A 18 -7.995 -3.400 -2.502 1.00 1.43 H new ATOM 0 HB3 ALA A 18 -7.842 -1.911 -3.464 1.00 1.43 H new ATOM 75 N GLY A 19 -6.416 -0.095 -0.393 1.00 1.06 N ATOM 76 CA GLY A 19 -5.674 1.125 -0.086 1.00 1.09 C ATOM 77 C GLY A 19 -4.816 1.636 -1.242 1.00 1.02 C ATOM 78 O GLY A 19 -4.442 0.898 -2.155 1.00 1.26 O ATOM 0 H GLY A 19 -6.095 -0.896 0.151 1.00 1.06 H new ATOM 0 HA2 GLY A 19 -6.379 1.905 0.202 1.00 1.09 H new ATOM 0 HA3 GLY A 19 -5.033 0.941 0.776 1.00 1.09 H new ATOM 82 N GLN A 20 -4.511 2.934 -1.180 1.00 1.07 N ATOM 83 CA GLN A 20 -3.714 3.626 -2.196 1.00 1.04 C ATOM 84 C GLN A 20 -2.310 3.020 -2.250 1.00 0.92 C ATOM 85 O GLN A 20 -1.674 2.840 -1.213 1.00 0.93 O ATOM 86 CB GLN A 20 -3.662 5.135 -1.894 1.00 1.09 C ATOM 87 CG GLN A 20 -5.030 5.832 -2.029 1.00 1.24 C ATOM 88 CD GLN A 20 -5.575 5.851 -3.460 1.00 2.54 C ATOM 89 OE1 GLN A 20 -4.912 5.500 -4.419 1.00 3.36 O ATOM 90 NE2 GLN A 20 -6.821 6.220 -3.657 1.00 3.35 N ATOM 0 H GLN A 20 -4.813 3.540 -0.417 1.00 1.07 H new ATOM 0 HA GLN A 20 -4.180 3.498 -3.173 1.00 1.04 H new ATOM 0 HB2 GLN A 20 -3.285 5.283 -0.882 1.00 1.09 H new ATOM 0 HB3 GLN A 20 -2.952 5.610 -2.571 1.00 1.09 H new ATOM 0 HG2 GLN A 20 -5.749 5.329 -1.383 1.00 1.24 H new ATOM 0 HG3 GLN A 20 -4.942 6.857 -1.670 1.00 1.24 H new ATOM 0 HE21 GLN A 20 -7.395 6.518 -2.869 1.00 3.35 H new ATOM 0 HE22 GLN A 20 -7.214 6.208 -4.598 1.00 3.35 H new ATOM 99 N ARG A 21 -1.844 2.652 -3.446 1.00 0.99 N ATOM 100 CA ARG A 21 -0.677 1.778 -3.585 1.00 0.97 C ATOM 101 C ARG A 21 0.626 2.480 -3.186 1.00 0.84 C ATOM 102 O ARG A 21 0.826 3.658 -3.474 1.00 0.94 O ATOM 103 CB ARG A 21 -0.619 1.204 -5.007 1.00 1.23 C ATOM 104 CG ARG A 21 0.040 -0.182 -5.001 1.00 1.59 C ATOM 105 CD ARG A 21 -0.089 -0.872 -6.362 1.00 1.86 C ATOM 106 NE ARG A 21 -0.054 -2.327 -6.181 1.00 2.73 N ATOM 107 CZ ARG A 21 -0.428 -3.256 -7.043 1.00 3.46 C ATOM 108 NH1 ARG A 21 -0.730 -2.983 -8.295 1.00 3.48 N ATOM 109 NH2 ARG A 21 -0.502 -4.493 -6.615 1.00 4.73 N ATOM 0 H ARG A 21 -2.257 2.946 -4.331 1.00 0.99 H new ATOM 0 HA ARG A 21 -0.788 0.948 -2.888 1.00 0.97 H new ATOM 0 HB2 ARG A 21 -1.626 1.133 -5.418 1.00 1.23 H new ATOM 0 HB3 ARG A 21 -0.057 1.877 -5.655 1.00 1.23 H new ATOM 0 HG2 ARG A 21 1.094 -0.084 -4.740 1.00 1.59 H new ATOM 0 HG3 ARG A 21 -0.422 -0.802 -4.233 1.00 1.59 H new ATOM 0 HD2 ARG A 21 -1.022 -0.578 -6.843 1.00 1.86 H new ATOM 0 HD3 ARG A 21 0.722 -0.557 -7.019 1.00 1.86 H new ATOM 0 HE ARG A 21 0.301 -2.661 -5.285 1.00 2.73 H new ATOM 0 HH11 ARG A 21 -0.680 -2.022 -8.634 1.00 3.48 H new ATOM 0 HH12 ARG A 21 -1.014 -3.732 -8.926 1.00 3.48 H new ATOM 0 HH21 ARG A 21 -0.274 -4.712 -5.645 1.00 4.73 H new ATOM 0 HH22 ARG A 21 -0.787 -5.237 -7.252 1.00 4.73 H new ATOM 123 N GLY A 22 1.535 1.733 -2.559 1.00 0.95 N ATOM 124 CA GLY A 22 2.811 2.244 -2.074 1.00 1.14 C ATOM 125 C GLY A 22 3.806 2.425 -3.212 1.00 1.41 C ATOM 126 O GLY A 22 3.920 1.583 -4.102 1.00 1.93 O ATOM 0 H GLY A 22 1.400 0.739 -2.372 1.00 0.95 H new ATOM 0 HA2 GLY A 22 2.655 3.198 -1.570 1.00 1.14 H new ATOM 0 HA3 GLY A 22 3.223 1.557 -1.335 1.00 1.14 H new ATOM 130 N VAL A 23 4.528 3.538 -3.159 1.00 1.24 N ATOM 131 CA VAL A 23 5.466 3.975 -4.206 1.00 1.54 C ATOM 132 C VAL A 23 6.681 3.043 -4.333 1.00 1.49 C ATOM 133 O VAL A 23 6.986 2.256 -3.438 1.00 1.50 O ATOM 134 CB VAL A 23 5.909 5.447 -4.022 1.00 1.74 C ATOM 135 CG1 VAL A 23 4.700 6.392 -4.071 1.00 2.18 C ATOM 136 CG2 VAL A 23 6.694 5.692 -2.723 1.00 2.24 C ATOM 0 H VAL A 23 4.482 4.183 -2.370 1.00 1.24 H new ATOM 0 HA VAL A 23 4.914 3.916 -5.144 1.00 1.54 H new ATOM 0 HB VAL A 23 6.583 5.657 -4.853 1.00 1.74 H new ATOM 0 HG11 VAL A 23 5.036 7.420 -3.939 1.00 2.18 H new ATOM 0 HG12 VAL A 23 4.201 6.294 -5.035 1.00 2.18 H new ATOM 0 HG13 VAL A 23 4.003 6.133 -3.274 1.00 2.18 H new ATOM 0 HG21 VAL A 23 6.973 6.744 -2.659 1.00 2.24 H new ATOM 0 HG22 VAL A 23 6.073 5.429 -1.867 1.00 2.24 H new ATOM 0 HG23 VAL A 23 7.594 5.077 -2.720 1.00 2.24 H new ATOM 146 N VAL A 24 7.376 3.145 -5.466 1.00 1.56 N ATOM 147 CA VAL A 24 8.635 2.434 -5.739 1.00 1.53 C ATOM 148 C VAL A 24 9.706 2.681 -4.669 1.00 1.33 C ATOM 149 O VAL A 24 9.657 3.647 -3.903 1.00 1.39 O ATOM 150 CB VAL A 24 9.205 2.770 -7.139 1.00 1.79 C ATOM 151 CG1 VAL A 24 8.294 2.173 -8.224 1.00 2.33 C ATOM 152 CG2 VAL A 24 9.373 4.284 -7.368 1.00 1.83 C ATOM 0 H VAL A 24 7.076 3.737 -6.241 1.00 1.56 H new ATOM 0 HA VAL A 24 8.376 1.376 -5.713 1.00 1.53 H new ATOM 0 HB VAL A 24 10.200 2.329 -7.197 1.00 1.79 H new ATOM 0 HG11 VAL A 24 8.697 2.411 -9.209 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.245 1.091 -8.103 1.00 2.33 H new ATOM 0 HG13 VAL A 24 7.293 2.594 -8.130 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.776 4.459 -8.366 1.00 1.83 H new ATOM 0 HG22 VAL A 24 8.404 4.775 -7.277 1.00 1.83 H new ATOM 0 HG23 VAL A 24 10.058 4.691 -6.624 1.00 1.83 H new ATOM 162 N GLY A 25 10.692 1.785 -4.628 1.00 1.24 N ATOM 163 CA GLY A 25 11.947 2.009 -3.922 1.00 1.13 C ATOM 164 C GLY A 25 12.808 3.101 -4.553 1.00 1.16 C ATOM 165 O GLY A 25 12.535 3.581 -5.651 1.00 1.44 O ATOM 0 H GLY A 25 10.639 0.877 -5.089 1.00 1.24 H new ATOM 0 HA2 GLY A 25 11.731 2.278 -2.888 1.00 1.13 H new ATOM 0 HA3 GLY A 25 12.513 1.078 -3.898 1.00 1.13 H new ATOM 169 N LEU A 26 13.843 3.515 -3.825 1.00 1.29 N ATOM 170 CA LEU A 26 14.821 4.502 -4.281 1.00 1.67 C ATOM 171 C LEU A 26 16.088 3.783 -4.782 1.00 1.37 C ATOM 172 O LEU A 26 16.330 2.645 -4.374 1.00 0.97 O ATOM 173 CB LEU A 26 15.154 5.483 -3.137 1.00 2.23 C ATOM 174 CG LEU A 26 14.060 6.527 -2.825 1.00 2.78 C ATOM 175 CD1 LEU A 26 12.763 5.947 -2.234 1.00 3.58 C ATOM 176 CD2 LEU A 26 14.622 7.556 -1.832 1.00 4.45 C ATOM 0 H LEU A 26 14.029 3.168 -2.884 1.00 1.29 H new ATOM 0 HA LEU A 26 14.402 5.076 -5.107 1.00 1.67 H new ATOM 0 HB2 LEU A 26 15.352 4.907 -2.233 1.00 2.23 H new ATOM 0 HB3 LEU A 26 16.075 6.010 -3.388 1.00 2.23 H new ATOM 0 HG LEU A 26 13.792 6.971 -3.784 1.00 2.78 H new ATOM 0 HD11 LEU A 26 12.055 6.755 -2.048 1.00 3.58 H new ATOM 0 HD12 LEU A 26 12.328 5.238 -2.938 1.00 3.58 H new ATOM 0 HD13 LEU A 26 12.986 5.437 -1.297 1.00 3.58 H new ATOM 0 HD21 LEU A 26 13.857 8.298 -1.605 1.00 4.45 H new ATOM 0 HD22 LEU A 26 14.921 7.050 -0.914 1.00 4.45 H new ATOM 0 HD23 LEU A 26 15.488 8.051 -2.272 1.00 4.45 H new ATOM 188 N PRO A 27 16.892 4.415 -5.656 1.00 1.72 N ATOM 189 CA PRO A 27 18.268 4.018 -5.915 1.00 1.65 C ATOM 190 C PRO A 27 19.185 4.659 -4.861 1.00 1.77 C ATOM 191 O PRO A 27 18.700 5.148 -3.837 1.00 1.98 O ATOM 192 CB PRO A 27 18.517 4.530 -7.339 1.00 2.13 C ATOM 193 CG PRO A 27 17.778 5.867 -7.338 1.00 2.55 C ATOM 194 CD PRO A 27 16.565 5.601 -6.442 1.00 2.31 C ATOM 0 HA PRO A 27 18.463 2.948 -5.847 1.00 1.65 H new ATOM 0 HB2 PRO A 27 19.580 4.653 -7.547 1.00 2.13 H new ATOM 0 HB3 PRO A 27 18.122 3.848 -8.091 1.00 2.13 H new ATOM 0 HG2 PRO A 27 18.401 6.670 -6.944 1.00 2.55 H new ATOM 0 HG3 PRO A 27 17.478 6.161 -8.344 1.00 2.55 H new ATOM 0 HD2 PRO A 27 16.365 6.454 -5.794 1.00 2.31 H new ATOM 0 HD3 PRO A 27 15.668 5.437 -7.039 1.00 2.31 H new ATOM 202 N GLY A 28 20.497 4.671 -5.126 1.00 1.89 N ATOM 203 CA GLY A 28 21.418 5.624 -4.486 1.00 2.35 C ATOM 204 C GLY A 28 21.141 7.075 -4.884 1.00 3.09 C ATOM 205 O GLY A 28 20.883 7.311 -6.086 1.00 3.36 O ATOM 206 OXT GLY A 28 21.218 7.941 -3.985 1.00 3.64 O ATOM 0 H GLY A 28 20.947 4.031 -5.780 1.00 1.89 H new ATOM 0 HA2 GLY A 28 21.338 5.528 -3.403 1.00 2.35 H new ATOM 0 HA3 GLY A 28 22.443 5.368 -4.754 1.00 2.35 H new ATOM 211 N PRO B 12 -18.830 -1.598 9.747 1.00 2.58 N ATOM 212 CA PRO B 12 -19.194 -1.661 8.312 1.00 2.10 C ATOM 213 C PRO B 12 -18.795 -3.012 7.680 1.00 1.59 C ATOM 214 O PRO B 12 -19.094 -4.057 8.261 1.00 1.64 O ATOM 215 CB PRO B 12 -18.556 -0.403 7.698 1.00 2.19 C ATOM 216 CG PRO B 12 -18.575 0.625 8.841 1.00 2.55 C ATOM 217 CD PRO B 12 -19.033 -0.172 10.065 1.00 2.77 C ATOM 0 HA PRO B 12 -20.268 -1.644 8.125 1.00 2.10 H new ATOM 0 HB2 PRO B 12 -17.540 -0.599 7.355 1.00 2.19 H new ATOM 0 HB3 PRO B 12 -19.121 -0.050 6.835 1.00 2.19 H new ATOM 0 HG2 PRO B 12 -17.589 1.062 8.998 1.00 2.55 H new ATOM 0 HG3 PRO B 12 -19.257 1.447 8.624 1.00 2.55 H new ATOM 0 HD2 PRO B 12 -18.460 0.112 10.948 1.00 2.77 H new ATOM 0 HD3 PRO B 12 -20.081 0.029 10.287 1.00 2.77 H new ATOM 225 N GLY B 13 -18.061 -3.029 6.564 1.00 1.26 N ATOM 226 CA GLY B 13 -16.975 -3.997 6.399 1.00 0.95 C ATOM 227 C GLY B 13 -15.846 -3.824 7.435 1.00 1.08 C ATOM 228 O GLY B 13 -15.799 -2.781 8.101 1.00 1.44 O ATOM 0 H GLY B 13 -18.195 -2.396 5.775 1.00 1.26 H new ATOM 0 HA2 GLY B 13 -17.381 -5.006 6.478 1.00 0.95 H new ATOM 0 HA3 GLY B 13 -16.558 -3.899 5.397 1.00 0.95 H new ATOM 232 N PRO B 14 -14.972 -4.836 7.581 1.00 1.06 N ATOM 233 CA PRO B 14 -13.840 -4.874 8.511 1.00 1.42 C ATOM 234 C PRO B 14 -12.631 -4.100 7.952 1.00 1.68 C ATOM 235 O PRO B 14 -11.599 -4.697 7.653 1.00 3.41 O ATOM 236 CB PRO B 14 -13.558 -6.377 8.679 1.00 1.64 C ATOM 237 CG PRO B 14 -13.871 -6.921 7.284 1.00 1.44 C ATOM 238 CD PRO B 14 -15.117 -6.127 6.924 1.00 1.07 C ATOM 0 HA PRO B 14 -14.050 -4.392 9.466 1.00 1.42 H new ATOM 0 HB2 PRO B 14 -12.525 -6.568 8.968 1.00 1.64 H new ATOM 0 HB3 PRO B 14 -14.191 -6.827 9.443 1.00 1.64 H new ATOM 0 HG2 PRO B 14 -13.055 -6.746 6.582 1.00 1.44 H new ATOM 0 HG3 PRO B 14 -14.057 -7.995 7.294 1.00 1.44 H new ATOM 0 HD2 PRO B 14 -15.206 -6.008 5.844 1.00 1.07 H new ATOM 0 HD3 PRO B 14 -16.018 -6.639 7.263 1.00 1.07 H new ATOM 246 N GLN B 15 -12.777 -2.779 7.759 1.00 0.93 N ATOM 247 CA GLN B 15 -11.797 -1.906 7.095 1.00 0.83 C ATOM 248 C GLN B 15 -11.674 -2.227 5.591 1.00 1.01 C ATOM 249 O GLN B 15 -12.255 -3.197 5.098 1.00 1.61 O ATOM 250 CB GLN B 15 -10.442 -1.956 7.845 1.00 1.16 C ATOM 251 CG GLN B 15 -9.624 -0.658 7.755 1.00 1.42 C ATOM 252 CD GLN B 15 -10.427 0.569 8.184 1.00 2.88 C ATOM 253 OE1 GLN B 15 -11.181 0.558 9.141 1.00 3.94 O ATOM 254 NE2 GLN B 15 -10.391 1.634 7.423 1.00 4.28 N ATOM 0 H GLN B 15 -13.607 -2.274 8.071 1.00 0.93 H new ATOM 0 HA GLN B 15 -12.152 -0.877 7.144 1.00 0.83 H new ATOM 0 HB2 GLN B 15 -10.629 -2.183 8.895 1.00 1.16 H new ATOM 0 HB3 GLN B 15 -9.847 -2.776 7.443 1.00 1.16 H new ATOM 0 HG2 GLN B 15 -8.738 -0.746 8.383 1.00 1.42 H new ATOM 0 HG3 GLN B 15 -9.277 -0.521 6.731 1.00 1.42 H new ATOM 0 HE21 GLN B 15 -9.767 1.664 6.617 1.00 4.28 H new ATOM 0 HE22 GLN B 15 -10.987 2.434 7.636 1.00 4.28 H new ATOM 263 N GLY B 16 -10.927 -1.422 4.833 1.00 0.87 N ATOM 264 CA GLY B 16 -10.324 -1.889 3.576 1.00 0.91 C ATOM 265 C GLY B 16 -8.938 -2.499 3.799 1.00 0.98 C ATOM 266 O GLY B 16 -8.282 -2.250 4.811 1.00 1.05 O ATOM 0 H GLY B 16 -10.724 -0.449 5.063 1.00 0.87 H new ATOM 0 HA2 GLY B 16 -10.976 -2.630 3.114 1.00 0.91 H new ATOM 0 HA3 GLY B 16 -10.245 -1.054 2.879 1.00 0.91 H new ATOM 270 N ILE B 17 -8.472 -3.304 2.841 1.00 1.06 N ATOM 271 CA ILE B 17 -7.122 -3.905 2.867 1.00 1.18 C ATOM 272 C ILE B 17 -6.067 -2.840 2.527 1.00 1.18 C ATOM 273 O ILE B 17 -6.215 -2.145 1.525 1.00 1.19 O ATOM 274 CB ILE B 17 -7.035 -5.105 1.892 1.00 1.33 C ATOM 275 CG1 ILE B 17 -8.096 -6.196 2.168 1.00 1.83 C ATOM 276 CG2 ILE B 17 -5.625 -5.727 1.898 1.00 1.74 C ATOM 277 CD1 ILE B 17 -8.045 -6.838 3.562 1.00 3.18 C ATOM 0 H ILE B 17 -9.017 -3.563 2.019 1.00 1.06 H new ATOM 0 HA ILE B 17 -6.924 -4.280 3.871 1.00 1.18 H new ATOM 0 HB ILE B 17 -7.245 -4.698 0.903 1.00 1.33 H new ATOM 0 HG12 ILE B 17 -9.085 -5.760 2.025 1.00 1.83 H new ATOM 0 HG13 ILE B 17 -7.984 -6.983 1.422 1.00 1.83 H new ATOM 0 HG21 ILE B 17 -5.595 -6.567 1.204 1.00 1.74 H new ATOM 0 HG22 ILE B 17 -4.895 -4.977 1.592 1.00 1.74 H new ATOM 0 HG23 ILE B 17 -5.386 -6.077 2.902 1.00 1.74 H new ATOM 0 HD11 ILE B 17 -8.832 -7.588 3.646 1.00 3.18 H new ATOM 0 HD12 ILE B 17 -7.075 -7.312 3.709 1.00 3.18 H new ATOM 0 HD13 ILE B 17 -8.192 -6.070 4.322 1.00 3.18 H new ATOM 289 N ALA B 18 -5.011 -2.707 3.331 1.00 1.30 N ATOM 290 CA ALA B 18 -3.963 -1.706 3.098 1.00 1.32 C ATOM 291 C ALA B 18 -3.129 -1.957 1.823 1.00 1.20 C ATOM 292 O ALA B 18 -2.895 -3.100 1.419 1.00 1.21 O ATOM 293 CB ALA B 18 -3.073 -1.611 4.343 1.00 1.52 C ATOM 0 H ALA B 18 -4.856 -3.285 4.157 1.00 1.30 H new ATOM 0 HA ALA B 18 -4.459 -0.752 2.921 1.00 1.32 H new ATOM 0 HB1 ALA B 18 -2.292 -0.869 4.176 1.00 1.52 H new ATOM 0 HB2 ALA B 18 -3.677 -1.316 5.201 1.00 1.52 H new ATOM 0 HB3 ALA B 18 -2.616 -2.581 4.538 1.00 1.52 H new ATOM 299 N GLY B 19 -2.648 -0.870 1.210 1.00 1.18 N ATOM 300 CA GLY B 19 -1.790 -0.915 0.023 1.00 1.16 C ATOM 301 C GLY B 19 -0.382 -1.410 0.365 1.00 1.15 C ATOM 302 O GLY B 19 0.101 -1.216 1.477 1.00 1.47 O ATOM 0 H GLY B 19 -2.847 0.078 1.529 1.00 1.18 H new ATOM 0 HA2 GLY B 19 -2.236 -1.571 -0.724 1.00 1.16 H new ATOM 0 HA3 GLY B 19 -1.729 0.079 -0.421 1.00 1.16 H new ATOM 306 N GLN B 20 0.301 -2.039 -0.596 1.00 1.11 N ATOM 307 CA GLN B 20 1.691 -2.474 -0.437 1.00 1.20 C ATOM 308 C GLN B 20 2.647 -1.630 -1.283 1.00 1.00 C ATOM 309 O GLN B 20 2.247 -1.039 -2.283 1.00 1.17 O ATOM 310 CB GLN B 20 1.857 -3.983 -0.711 1.00 1.84 C ATOM 311 CG GLN B 20 1.719 -4.445 -2.179 1.00 1.97 C ATOM 312 CD GLN B 20 0.300 -4.414 -2.748 1.00 2.20 C ATOM 313 OE1 GLN B 20 0.074 -4.103 -3.911 1.00 2.71 O ATOM 314 NE2 GLN B 20 -0.718 -4.743 -1.982 1.00 2.61 N ATOM 0 H GLN B 20 -0.096 -2.261 -1.509 1.00 1.11 H new ATOM 0 HA GLN B 20 1.960 -2.313 0.607 1.00 1.20 H new ATOM 0 HB2 GLN B 20 2.839 -4.287 -0.350 1.00 1.84 H new ATOM 0 HB3 GLN B 20 1.118 -4.519 -0.115 1.00 1.84 H new ATOM 0 HG2 GLN B 20 2.355 -3.815 -2.801 1.00 1.97 H new ATOM 0 HG3 GLN B 20 2.102 -5.462 -2.259 1.00 1.97 H new ATOM 0 HE21 GLN B 20 -0.560 -5.006 -1.009 1.00 2.61 H new ATOM 0 HE22 GLN B 20 -1.665 -4.735 -2.361 1.00 2.61 H new ATOM 323 N ARG B 21 3.916 -1.606 -0.869 1.00 0.99 N ATOM 324 CA ARG B 21 5.030 -0.905 -1.516 1.00 1.02 C ATOM 325 C ARG B 21 5.382 -1.427 -2.919 1.00 1.21 C ATOM 326 O ARG B 21 5.143 -2.591 -3.244 1.00 1.35 O ATOM 327 CB ARG B 21 6.253 -0.960 -0.580 1.00 1.11 C ATOM 328 CG ARG B 21 6.796 -2.393 -0.390 1.00 1.95 C ATOM 329 CD ARG B 21 7.293 -2.658 1.038 1.00 1.86 C ATOM 330 NE ARG B 21 7.575 -4.097 1.236 1.00 3.10 N ATOM 331 CZ ARG B 21 7.354 -4.829 2.330 1.00 3.66 C ATOM 332 NH1 ARG B 21 6.844 -4.320 3.434 1.00 3.54 N ATOM 333 NH2 ARG B 21 7.638 -6.116 2.328 1.00 4.97 N ATOM 0 H ARG B 21 4.211 -2.102 -0.028 1.00 0.99 H new ATOM 0 HA ARG B 21 4.713 0.125 -1.680 1.00 1.02 H new ATOM 0 HB2 ARG B 21 7.043 -0.327 -0.984 1.00 1.11 H new ATOM 0 HB3 ARG B 21 5.980 -0.548 0.391 1.00 1.11 H new ATOM 0 HG2 ARG B 21 6.012 -3.109 -0.635 1.00 1.95 H new ATOM 0 HG3 ARG B 21 7.613 -2.563 -1.091 1.00 1.95 H new ATOM 0 HD2 ARG B 21 8.195 -2.076 1.228 1.00 1.86 H new ATOM 0 HD3 ARG B 21 6.543 -2.327 1.756 1.00 1.86 H new ATOM 0 HE ARG B 21 7.987 -4.588 0.442 1.00 3.10 H new ATOM 0 HH11 ARG B 21 6.602 -3.330 3.475 1.00 3.54 H new ATOM 0 HH12 ARG B 21 6.692 -4.916 4.247 1.00 3.54 H new ATOM 0 HH21 ARG B 21 8.026 -6.551 1.491 1.00 4.97 H new ATOM 0 HH22 ARG B 21 7.470 -6.677 3.163 1.00 4.97 H new ATOM 347 N GLY B 22 6.045 -0.564 -3.694 1.00 1.49 N ATOM 348 CA GLY B 22 6.667 -0.861 -4.988 1.00 1.90 C ATOM 349 C GLY B 22 8.130 -1.302 -4.855 1.00 1.68 C ATOM 350 O GLY B 22 8.604 -1.621 -3.764 1.00 1.92 O ATOM 0 H GLY B 22 6.169 0.411 -3.422 1.00 1.49 H new ATOM 0 HA2 GLY B 22 6.099 -1.646 -5.488 1.00 1.90 H new ATOM 0 HA3 GLY B 22 6.615 0.023 -5.623 1.00 1.90 H new ATOM 354 N VAL B 23 8.840 -1.345 -5.985 1.00 1.74 N ATOM 355 CA VAL B 23 10.114 -2.077 -6.149 1.00 1.81 C ATOM 356 C VAL B 23 11.383 -1.229 -6.081 1.00 1.42 C ATOM 357 O VAL B 23 11.394 -0.089 -6.523 1.00 1.64 O ATOM 358 CB VAL B 23 10.152 -2.884 -7.465 1.00 2.67 C ATOM 359 CG1 VAL B 23 9.216 -4.098 -7.372 1.00 3.33 C ATOM 360 CG2 VAL B 23 9.804 -2.046 -8.710 1.00 2.91 C ATOM 0 H VAL B 23 8.545 -0.864 -6.835 1.00 1.74 H new ATOM 0 HA VAL B 23 10.122 -2.735 -5.280 1.00 1.81 H new ATOM 0 HB VAL B 23 11.183 -3.215 -7.590 1.00 2.67 H new ATOM 0 HG11 VAL B 23 9.253 -4.658 -8.306 1.00 3.33 H new ATOM 0 HG12 VAL B 23 9.534 -4.741 -6.551 1.00 3.33 H new ATOM 0 HG13 VAL B 23 8.196 -3.758 -7.192 1.00 3.33 H new ATOM 0 HG21 VAL B 23 9.850 -2.677 -9.598 1.00 2.91 H new ATOM 0 HG22 VAL B 23 8.798 -1.640 -8.606 1.00 2.91 H new ATOM 0 HG23 VAL B 23 10.517 -1.228 -8.809 1.00 2.91 H new ATOM 370 N VAL B 24 12.439 -1.847 -5.540 1.00 1.38 N ATOM 371 CA VAL B 24 13.797 -1.321 -5.298 1.00 1.39 C ATOM 372 C VAL B 24 14.417 -0.556 -6.481 1.00 1.30 C ATOM 373 O VAL B 24 14.084 -0.829 -7.632 1.00 1.36 O ATOM 374 CB VAL B 24 14.717 -2.489 -4.861 1.00 1.99 C ATOM 375 CG1 VAL B 24 14.974 -3.519 -5.975 1.00 3.84 C ATOM 376 CG2 VAL B 24 16.049 -2.030 -4.251 1.00 3.29 C ATOM 0 H VAL B 24 12.363 -2.816 -5.231 1.00 1.38 H new ATOM 0 HA VAL B 24 13.704 -0.576 -4.508 1.00 1.39 H new ATOM 0 HB VAL B 24 14.147 -2.984 -4.075 1.00 1.99 H new ATOM 0 HG11 VAL B 24 15.625 -4.308 -5.598 1.00 3.84 H new ATOM 0 HG12 VAL B 24 14.027 -3.953 -6.295 1.00 3.84 H new ATOM 0 HG13 VAL B 24 15.452 -3.027 -6.822 1.00 3.84 H new ATOM 0 HG21 VAL B 24 16.640 -2.902 -3.969 1.00 3.29 H new ATOM 0 HG22 VAL B 24 16.600 -1.439 -4.983 1.00 3.29 H new ATOM 0 HG23 VAL B 24 15.854 -1.422 -3.367 1.00 3.29 H new ATOM 386 N GLY B 25 15.340 0.371 -6.185 1.00 1.48 N ATOM 387 CA GLY B 25 16.182 1.029 -7.187 1.00 1.80 C ATOM 388 C GLY B 25 17.394 0.180 -7.569 1.00 2.06 C ATOM 389 O GLY B 25 17.239 -0.973 -7.964 1.00 2.51 O ATOM 0 H GLY B 25 15.522 0.686 -5.232 1.00 1.48 H new ATOM 0 HA2 GLY B 25 15.589 1.235 -8.078 1.00 1.80 H new ATOM 0 HA3 GLY B 25 16.521 1.990 -6.800 1.00 1.80 H new ATOM 393 N LEU B 26 18.597 0.758 -7.505 1.00 1.97 N ATOM 394 CA LEU B 26 19.806 0.213 -8.130 1.00 2.35 C ATOM 395 C LEU B 26 21.092 0.836 -7.549 1.00 2.05 C ATOM 396 O LEU B 26 21.040 1.993 -7.110 1.00 1.88 O ATOM 397 CB LEU B 26 19.722 0.393 -9.664 1.00 3.11 C ATOM 398 CG LEU B 26 19.673 1.867 -10.143 1.00 3.48 C ATOM 399 CD1 LEU B 26 21.044 2.385 -10.600 1.00 4.78 C ATOM 400 CD2 LEU B 26 18.671 2.032 -11.293 1.00 3.40 C ATOM 0 H LEU B 26 18.761 1.634 -7.008 1.00 1.97 H new ATOM 0 HA LEU B 26 19.860 -0.852 -7.905 1.00 2.35 H new ATOM 0 HB2 LEU B 26 20.583 -0.095 -10.121 1.00 3.11 H new ATOM 0 HB3 LEU B 26 18.833 -0.123 -10.028 1.00 3.11 H new ATOM 0 HG LEU B 26 19.357 2.456 -9.282 1.00 3.48 H new ATOM 0 HD11 LEU B 26 20.952 3.421 -10.925 1.00 4.78 H new ATOM 0 HD12 LEU B 26 21.750 2.326 -9.772 1.00 4.78 H new ATOM 0 HD13 LEU B 26 21.405 1.776 -11.429 1.00 4.78 H new ATOM 0 HD21 LEU B 26 18.653 3.074 -11.613 1.00 3.40 H new ATOM 0 HD22 LEU B 26 18.970 1.400 -12.130 1.00 3.40 H new ATOM 0 HD23 LEU B 26 17.677 1.739 -10.954 1.00 3.40 H new ATOM 412 N PRO B 27 22.210 0.082 -7.565 1.00 2.20 N ATOM 413 CA PRO B 27 23.574 0.587 -7.413 1.00 2.19 C ATOM 414 C PRO B 27 24.213 0.977 -8.768 1.00 2.80 C ATOM 415 O PRO B 27 23.705 0.513 -9.818 1.00 3.17 O ATOM 416 CB PRO B 27 24.331 -0.597 -6.807 1.00 2.19 C ATOM 417 CG PRO B 27 23.738 -1.771 -7.589 1.00 2.68 C ATOM 418 CD PRO B 27 22.274 -1.361 -7.780 1.00 2.61 C ATOM 0 HA PRO B 27 23.600 1.491 -6.805 1.00 2.19 H new ATOM 0 HB2 PRO B 27 25.408 -0.511 -6.950 1.00 2.19 H new ATOM 0 HB3 PRO B 27 24.158 -0.689 -5.735 1.00 2.19 H new ATOM 0 HG2 PRO B 27 24.244 -1.915 -8.544 1.00 2.68 H new ATOM 0 HG3 PRO B 27 23.825 -2.707 -7.038 1.00 2.68 H new ATOM 0 HD2 PRO B 27 21.928 -1.619 -8.781 1.00 2.61 H new ATOM 0 HD3 PRO B 27 21.630 -1.886 -7.075 1.00 2.61 H new ATOM 427 N PRO C 11 -22.739 -0.175 4.496 1.00 1.79 N ATOM 428 CA PRO C 11 -21.654 -0.174 3.480 1.00 1.63 C ATOM 429 C PRO C 11 -20.541 -1.194 3.818 1.00 1.37 C ATOM 430 O PRO C 11 -20.441 -1.616 4.983 1.00 1.37 O ATOM 431 CB PRO C 11 -21.097 1.260 3.403 1.00 1.67 C ATOM 432 CG PRO C 11 -21.494 1.882 4.742 1.00 1.76 C ATOM 433 CD PRO C 11 -22.847 1.221 4.978 1.00 1.88 C ATOM 0 HA PRO C 11 -22.052 -0.482 2.513 1.00 1.63 H new ATOM 0 HB2 PRO C 11 -20.016 1.262 3.267 1.00 1.67 H new ATOM 0 HB3 PRO C 11 -21.525 1.810 2.565 1.00 1.67 H new ATOM 0 HG2 PRO C 11 -20.779 1.652 5.532 1.00 1.76 H new ATOM 0 HG3 PRO C 11 -21.569 2.968 4.686 1.00 1.76 H new ATOM 0 HD2 PRO C 11 -23.108 1.244 6.036 1.00 1.88 H new ATOM 0 HD3 PRO C 11 -23.634 1.753 4.444 1.00 1.88 H new ATOM 443 N PRO C 12 -19.700 -1.556 2.827 1.00 1.30 N ATOM 444 CA PRO C 12 -18.445 -2.274 3.039 1.00 1.13 C ATOM 445 C PRO C 12 -17.455 -1.454 3.887 1.00 1.00 C ATOM 446 O PRO C 12 -17.840 -0.504 4.571 1.00 1.18 O ATOM 447 CB PRO C 12 -17.928 -2.629 1.636 1.00 1.34 C ATOM 448 CG PRO C 12 -18.624 -1.662 0.689 1.00 1.53 C ATOM 449 CD PRO C 12 -19.911 -1.281 1.410 1.00 1.59 C ATOM 0 HA PRO C 12 -18.583 -3.185 3.622 1.00 1.13 H new ATOM 0 HB2 PRO C 12 -16.845 -2.523 1.579 1.00 1.34 H new ATOM 0 HB3 PRO C 12 -18.161 -3.663 1.382 1.00 1.34 H new ATOM 0 HG2 PRO C 12 -18.006 -0.786 0.491 1.00 1.53 H new ATOM 0 HG3 PRO C 12 -18.832 -2.130 -0.273 1.00 1.53 H new ATOM 0 HD2 PRO C 12 -20.145 -0.228 1.252 1.00 1.59 H new ATOM 0 HD3 PRO C 12 -20.754 -1.856 1.026 1.00 1.59 H new ATOM 457 N GLY C 13 -16.188 -1.866 3.931 1.00 0.87 N ATOM 458 CA GLY C 13 -15.193 -1.283 4.833 1.00 0.90 C ATOM 459 C GLY C 13 -14.749 0.130 4.411 1.00 0.82 C ATOM 460 O GLY C 13 -14.626 0.393 3.211 1.00 1.03 O ATOM 0 H GLY C 13 -15.822 -2.614 3.342 1.00 0.87 H new ATOM 0 HA2 GLY C 13 -15.605 -1.242 5.841 1.00 0.90 H new ATOM 0 HA3 GLY C 13 -14.320 -1.935 4.872 1.00 0.90 H new ATOM 464 N PRO C 14 -14.488 1.034 5.376 1.00 0.98 N ATOM 465 CA PRO C 14 -14.161 2.440 5.138 1.00 1.32 C ATOM 466 C PRO C 14 -12.696 2.631 4.702 1.00 1.61 C ATOM 467 O PRO C 14 -11.933 3.302 5.389 1.00 3.19 O ATOM 468 CB PRO C 14 -14.486 3.136 6.469 1.00 1.87 C ATOM 469 CG PRO C 14 -14.091 2.062 7.480 1.00 1.79 C ATOM 470 CD PRO C 14 -14.642 0.814 6.810 1.00 1.30 C ATOM 0 HA PRO C 14 -14.732 2.865 4.313 1.00 1.32 H new ATOM 0 HB2 PRO C 14 -13.914 4.054 6.602 1.00 1.87 H new ATOM 0 HB3 PRO C 14 -15.540 3.403 6.545 1.00 1.87 H new ATOM 0 HG2 PRO C 14 -13.012 2.010 7.625 1.00 1.79 H new ATOM 0 HG3 PRO C 14 -14.536 2.235 8.460 1.00 1.79 H new ATOM 0 HD2 PRO C 14 -14.098 -0.075 7.130 1.00 1.30 H new ATOM 0 HD3 PRO C 14 -15.689 0.659 7.072 1.00 1.30 H new ATOM 478 N GLN C 15 -12.312 2.034 3.563 1.00 1.15 N ATOM 479 CA GLN C 15 -11.046 2.251 2.843 1.00 1.04 C ATOM 480 C GLN C 15 -9.830 1.568 3.508 1.00 0.89 C ATOM 481 O GLN C 15 -9.713 1.468 4.727 1.00 1.36 O ATOM 482 CB GLN C 15 -10.820 3.767 2.630 1.00 1.20 C ATOM 483 CG GLN C 15 -9.765 4.144 1.584 1.00 1.36 C ATOM 484 CD GLN C 15 -10.164 3.768 0.166 1.00 1.74 C ATOM 485 OE1 GLN C 15 -11.008 4.382 -0.461 1.00 2.39 O ATOM 486 NE2 GLN C 15 -9.582 2.724 -0.378 1.00 1.55 N ATOM 0 H GLN C 15 -12.907 1.351 3.094 1.00 1.15 H new ATOM 0 HA GLN C 15 -11.137 1.766 1.871 1.00 1.04 H new ATOM 0 HB2 GLN C 15 -11.769 4.219 2.341 1.00 1.20 H new ATOM 0 HB3 GLN C 15 -10.533 4.210 3.584 1.00 1.20 H new ATOM 0 HG2 GLN C 15 -9.584 5.218 1.631 1.00 1.36 H new ATOM 0 HG3 GLN C 15 -8.825 3.652 1.832 1.00 1.36 H new ATOM 0 HE21 GLN C 15 -8.874 2.206 0.143 1.00 1.55 H new ATOM 0 HE22 GLN C 15 -9.838 2.431 -1.321 1.00 1.55 H new ATOM 495 N GLY C 16 -8.890 1.094 2.689 1.00 0.82 N ATOM 496 CA GLY C 16 -7.578 0.622 3.135 1.00 0.90 C ATOM 497 C GLY C 16 -6.566 1.754 3.302 1.00 0.98 C ATOM 498 O GLY C 16 -6.585 2.743 2.568 1.00 1.10 O ATOM 0 H GLY C 16 -9.021 1.026 1.680 1.00 0.82 H new ATOM 0 HA2 GLY C 16 -7.689 0.098 4.084 1.00 0.90 H new ATOM 0 HA3 GLY C 16 -7.193 -0.100 2.415 1.00 0.90 H new ATOM 502 N ILE C 17 -5.642 1.590 4.250 1.00 1.06 N ATOM 503 CA ILE C 17 -4.533 2.535 4.460 1.00 1.20 C ATOM 504 C ILE C 17 -3.580 2.535 3.253 1.00 1.05 C ATOM 505 O ILE C 17 -3.405 1.508 2.600 1.00 1.00 O ATOM 506 CB ILE C 17 -3.791 2.231 5.783 1.00 1.41 C ATOM 507 CG1 ILE C 17 -4.729 2.112 7.009 1.00 1.56 C ATOM 508 CG2 ILE C 17 -2.711 3.297 6.042 1.00 1.66 C ATOM 509 CD1 ILE C 17 -5.609 3.339 7.292 1.00 3.33 C ATOM 0 H ILE C 17 -5.637 0.800 4.896 1.00 1.06 H new ATOM 0 HA ILE C 17 -4.947 3.539 4.547 1.00 1.20 H new ATOM 0 HB ILE C 17 -3.328 1.252 5.657 1.00 1.41 H new ATOM 0 HG12 ILE C 17 -5.377 1.247 6.866 1.00 1.56 H new ATOM 0 HG13 ILE C 17 -4.121 1.912 7.891 1.00 1.56 H new ATOM 0 HG21 ILE C 17 -2.195 3.073 6.976 1.00 1.66 H new ATOM 0 HG22 ILE C 17 -1.993 3.295 5.221 1.00 1.66 H new ATOM 0 HG23 ILE C 17 -3.179 4.279 6.112 1.00 1.66 H new ATOM 0 HD11 ILE C 17 -6.226 3.149 8.170 1.00 3.33 H new ATOM 0 HD12 ILE C 17 -4.975 4.207 7.474 1.00 3.33 H new ATOM 0 HD13 ILE C 17 -6.251 3.532 6.433 1.00 3.33 H new ATOM 521 N ALA C 18 -2.961 3.679 2.954 1.00 1.07 N ATOM 522 CA ALA C 18 -1.977 3.800 1.880 1.00 0.98 C ATOM 523 C ALA C 18 -0.703 2.967 2.130 1.00 0.90 C ATOM 524 O ALA C 18 -0.283 2.758 3.270 1.00 0.97 O ATOM 525 CB ALA C 18 -1.650 5.287 1.675 1.00 1.12 C ATOM 0 H ALA C 18 -3.130 4.552 3.454 1.00 1.07 H new ATOM 0 HA ALA C 18 -2.413 3.388 0.970 1.00 0.98 H new ATOM 0 HB1 ALA C 18 -0.916 5.391 0.876 1.00 1.12 H new ATOM 0 HB2 ALA C 18 -2.559 5.826 1.406 1.00 1.12 H new ATOM 0 HB3 ALA C 18 -1.243 5.701 2.598 1.00 1.12 H new ATOM 531 N GLY C 19 -0.051 2.545 1.044 1.00 0.85 N ATOM 532 CA GLY C 19 1.227 1.839 1.077 1.00 0.87 C ATOM 533 C GLY C 19 2.414 2.792 1.224 1.00 0.82 C ATOM 534 O GLY C 19 2.370 3.964 0.851 1.00 0.95 O ATOM 0 H GLY C 19 -0.406 2.689 0.099 1.00 0.85 H new ATOM 0 HA2 GLY C 19 1.227 1.132 1.906 1.00 0.87 H new ATOM 0 HA3 GLY C 19 1.342 1.258 0.162 1.00 0.87 H new ATOM 538 N GLN C 20 3.509 2.266 1.762 1.00 0.85 N ATOM 539 CA GLN C 20 4.754 2.991 2.006 1.00 0.91 C ATOM 540 C GLN C 20 5.708 2.853 0.798 1.00 0.90 C ATOM 541 O GLN C 20 5.386 2.173 -0.175 1.00 0.91 O ATOM 542 CB GLN C 20 5.384 2.482 3.322 1.00 1.15 C ATOM 543 CG GLN C 20 4.446 2.541 4.558 1.00 1.63 C ATOM 544 CD GLN C 20 3.314 1.497 4.564 1.00 2.31 C ATOM 545 OE1 GLN C 20 3.440 0.423 3.995 1.00 3.16 O ATOM 546 NE2 GLN C 20 2.162 1.786 5.133 1.00 2.57 N ATOM 0 H GLN C 20 3.557 1.289 2.051 1.00 0.85 H new ATOM 0 HA GLN C 20 4.553 4.056 2.119 1.00 0.91 H new ATOM 0 HB2 GLN C 20 5.708 1.451 3.178 1.00 1.15 H new ATOM 0 HB3 GLN C 20 6.277 3.071 3.533 1.00 1.15 H new ATOM 0 HG2 GLN C 20 5.047 2.409 5.458 1.00 1.63 H new ATOM 0 HG3 GLN C 20 4.003 3.536 4.613 1.00 1.63 H new ATOM 0 HE21 GLN C 20 2.039 2.678 5.612 1.00 2.57 H new ATOM 0 HE22 GLN C 20 1.392 1.118 5.094 1.00 2.57 H new ATOM 555 N ARG C 21 6.888 3.489 0.839 1.00 1.10 N ATOM 556 CA ARG C 21 7.891 3.364 -0.235 1.00 1.22 C ATOM 557 C ARG C 21 8.562 1.979 -0.268 1.00 1.21 C ATOM 558 O ARG C 21 8.542 1.243 0.722 1.00 1.38 O ATOM 559 CB ARG C 21 8.905 4.526 -0.187 1.00 1.47 C ATOM 560 CG ARG C 21 10.049 4.344 0.825 1.00 2.38 C ATOM 561 CD ARG C 21 10.831 5.641 1.076 1.00 2.11 C ATOM 562 NE ARG C 21 10.091 6.505 2.015 1.00 3.73 N ATOM 563 CZ ARG C 21 10.353 7.761 2.370 1.00 4.55 C ATOM 564 NH1 ARG C 21 11.400 8.420 1.924 1.00 4.28 N ATOM 565 NH2 ARG C 21 9.540 8.376 3.205 1.00 6.29 N ATOM 0 H ARG C 21 7.174 4.098 1.606 1.00 1.10 H new ATOM 0 HA ARG C 21 7.360 3.444 -1.184 1.00 1.22 H new ATOM 0 HB2 ARG C 21 9.335 4.655 -1.180 1.00 1.47 H new ATOM 0 HB3 ARG C 21 8.371 5.446 0.052 1.00 1.47 H new ATOM 0 HG2 ARG C 21 9.640 3.983 1.769 1.00 2.38 H new ATOM 0 HG3 ARG C 21 10.733 3.577 0.460 1.00 2.38 H new ATOM 0 HD2 ARG C 21 11.815 5.409 1.482 1.00 2.11 H new ATOM 0 HD3 ARG C 21 10.991 6.167 0.135 1.00 2.11 H new ATOM 0 HE ARG C 21 9.270 6.084 2.450 1.00 3.73 H new ATOM 0 HH11 ARG C 21 12.050 7.969 1.280 1.00 4.28 H new ATOM 0 HH12 ARG C 21 11.562 9.382 2.222 1.00 4.28 H new ATOM 0 HH21 ARG C 21 8.722 7.890 3.571 1.00 6.29 H new ATOM 0 HH22 ARG C 21 9.729 9.338 3.485 1.00 6.29 H new ATOM 579 N GLY C 22 9.191 1.644 -1.396 1.00 1.15 N ATOM 580 CA GLY C 22 9.976 0.411 -1.566 1.00 1.19 C ATOM 581 C GLY C 22 11.381 0.509 -0.955 1.00 1.23 C ATOM 582 O GLY C 22 11.709 1.474 -0.272 1.00 1.41 O ATOM 0 H GLY C 22 9.172 2.228 -2.232 1.00 1.15 H new ATOM 0 HA2 GLY C 22 9.442 -0.420 -1.105 1.00 1.19 H new ATOM 0 HA3 GLY C 22 10.062 0.185 -2.629 1.00 1.19 H new ATOM 586 N VAL C 23 12.219 -0.495 -1.207 1.00 1.28 N ATOM 587 CA VAL C 23 13.593 -0.583 -0.683 1.00 1.37 C ATOM 588 C VAL C 23 14.490 0.499 -1.320 1.00 1.06 C ATOM 589 O VAL C 23 14.350 0.797 -2.500 1.00 0.88 O ATOM 590 CB VAL C 23 14.157 -2.007 -0.899 1.00 1.66 C ATOM 591 CG1 VAL C 23 15.558 -2.171 -0.301 1.00 2.05 C ATOM 592 CG2 VAL C 23 13.234 -3.073 -0.272 1.00 1.86 C ATOM 0 H VAL C 23 11.962 -1.290 -1.793 1.00 1.28 H new ATOM 0 HA VAL C 23 13.577 -0.394 0.390 1.00 1.37 H new ATOM 0 HB VAL C 23 14.213 -2.149 -1.978 1.00 1.66 H new ATOM 0 HG11 VAL C 23 15.912 -3.187 -0.477 1.00 2.05 H new ATOM 0 HG12 VAL C 23 16.240 -1.462 -0.771 1.00 2.05 H new ATOM 0 HG13 VAL C 23 15.520 -1.981 0.772 1.00 2.05 H new ATOM 0 HG21 VAL C 23 13.656 -4.064 -0.440 1.00 1.86 H new ATOM 0 HG22 VAL C 23 13.145 -2.893 0.799 1.00 1.86 H new ATOM 0 HG23 VAL C 23 12.248 -3.016 -0.732 1.00 1.86 H new ATOM 602 N VAL C 24 15.367 1.114 -0.528 1.00 1.23 N ATOM 603 CA VAL C 24 16.255 2.213 -0.952 1.00 1.27 C ATOM 604 C VAL C 24 17.512 1.686 -1.674 1.00 1.04 C ATOM 605 O VAL C 24 17.643 0.478 -1.877 1.00 0.97 O ATOM 606 CB VAL C 24 16.618 3.122 0.250 1.00 1.81 C ATOM 607 CG1 VAL C 24 15.361 3.827 0.797 1.00 2.53 C ATOM 608 CG2 VAL C 24 17.288 2.350 1.402 1.00 2.89 C ATOM 0 H VAL C 24 15.488 0.861 0.453 1.00 1.23 H new ATOM 0 HA VAL C 24 15.711 2.821 -1.675 1.00 1.27 H new ATOM 0 HB VAL C 24 17.331 3.853 -0.130 1.00 1.81 H new ATOM 0 HG11 VAL C 24 15.637 4.460 1.640 1.00 2.53 H new ATOM 0 HG12 VAL C 24 14.917 4.440 0.013 1.00 2.53 H new ATOM 0 HG13 VAL C 24 14.639 3.080 1.126 1.00 2.53 H new ATOM 0 HG21 VAL C 24 17.519 3.038 2.215 1.00 2.89 H new ATOM 0 HG22 VAL C 24 16.611 1.576 1.763 1.00 2.89 H new ATOM 0 HG23 VAL C 24 18.209 1.889 1.044 1.00 2.89 H new ATOM 618 N GLY C 25 18.447 2.576 -2.044 1.00 1.33 N ATOM 619 CA GLY C 25 19.751 2.207 -2.610 1.00 1.33 C ATOM 620 C GLY C 25 20.599 1.330 -1.683 1.00 1.32 C ATOM 621 O GLY C 25 20.312 1.205 -0.490 1.00 1.72 O ATOM 0 H GLY C 25 18.315 3.584 -1.957 1.00 1.33 H new ATOM 0 HA2 GLY C 25 19.593 1.679 -3.550 1.00 1.33 H new ATOM 0 HA3 GLY C 25 20.306 3.116 -2.844 1.00 1.33 H new ATOM 625 N LEU C 26 21.594 0.670 -2.282 1.00 1.27 N ATOM 626 CA LEU C 26 22.328 -0.460 -1.682 1.00 1.76 C ATOM 627 C LEU C 26 23.576 -0.061 -0.876 1.00 2.15 C ATOM 628 O LEU C 26 24.251 0.915 -1.266 1.00 2.15 O ATOM 629 CB LEU C 26 22.693 -1.488 -2.778 1.00 2.00 C ATOM 630 CG LEU C 26 21.601 -1.895 -3.782 1.00 2.64 C ATOM 631 CD1 LEU C 26 22.060 -3.160 -4.505 1.00 3.68 C ATOM 632 CD2 LEU C 26 20.248 -2.202 -3.142 1.00 3.17 C ATOM 0 H LEU C 26 21.923 0.907 -3.218 1.00 1.27 H new ATOM 0 HA LEU C 26 21.651 -0.905 -0.953 1.00 1.76 H new ATOM 0 HB2 LEU C 26 23.534 -1.087 -3.344 1.00 2.00 H new ATOM 0 HB3 LEU C 26 23.045 -2.393 -2.283 1.00 2.00 H new ATOM 0 HG LEU C 26 21.462 -1.044 -4.448 1.00 2.64 H new ATOM 0 HD11 LEU C 26 21.298 -3.466 -5.222 1.00 3.68 H new ATOM 0 HD12 LEU C 26 22.994 -2.960 -5.030 1.00 3.68 H new ATOM 0 HD13 LEU C 26 22.215 -3.958 -3.779 1.00 3.68 H new ATOM 0 HD21 LEU C 26 19.534 -2.481 -3.917 1.00 3.17 H new ATOM 0 HD22 LEU C 26 20.358 -3.026 -2.437 1.00 3.17 H new ATOM 0 HD23 LEU C 26 19.886 -1.319 -2.615 1.00 3.17 H new