USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 328 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 GLN : amide:sc= 0.838 K(o=1.7,f=-0.39) USER MOD Set 1.2: C 15 GLN : amide:sc= 0.822 K(o=1.7,f=-0.39) USER MOD Single : A 15 GLN : amide:sc= -2.37! C(o=-2.4!,f=-3.4!) USER MOD Single : B 15 GLN : amide:sc= -0.444 X(o=-0.44,f=-0.12) USER MOD Single : B 20 GLN : amide:sc= 0.333 K(o=0.33,f=-6.9!) USER MOD Single : C 20 GLN : amide:sc= -2.31! C(o=-2.3!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -20.391 -7.181 7.952 1.00 3.93 N ATOM 2 CA GLY A 13 -20.667 -6.778 6.552 1.00 3.26 C ATOM 3 C GLY A 13 -19.420 -6.962 5.698 1.00 2.77 C ATOM 4 O GLY A 13 -18.420 -7.402 6.263 1.00 2.74 O ATOM 0 HA2 GLY A 13 -21.485 -7.375 6.148 1.00 3.26 H new ATOM 0 HA3 GLY A 13 -20.987 -5.737 6.522 1.00 3.26 H new ATOM 8 N PRO A 14 -19.454 -6.649 4.388 1.00 2.57 N ATOM 9 CA PRO A 14 -18.341 -6.892 3.473 1.00 2.22 C ATOM 10 C PRO A 14 -17.220 -5.862 3.660 1.00 1.59 C ATOM 11 O PRO A 14 -17.431 -4.810 4.248 1.00 1.50 O ATOM 12 CB PRO A 14 -18.952 -6.826 2.070 1.00 2.62 C ATOM 13 CG PRO A 14 -20.085 -5.815 2.234 1.00 2.75 C ATOM 14 CD PRO A 14 -20.566 -6.033 3.672 1.00 2.88 C ATOM 0 HA PRO A 14 -17.870 -7.858 3.657 1.00 2.22 H new ATOM 0 HB2 PRO A 14 -18.224 -6.499 1.328 1.00 2.62 H new ATOM 0 HB3 PRO A 14 -19.323 -7.798 1.745 1.00 2.62 H new ATOM 0 HG2 PRO A 14 -19.735 -4.794 2.080 1.00 2.75 H new ATOM 0 HG3 PRO A 14 -20.884 -5.990 1.514 1.00 2.75 H new ATOM 0 HD2 PRO A 14 -20.850 -5.088 4.134 1.00 2.88 H new ATOM 0 HD3 PRO A 14 -21.446 -6.676 3.694 1.00 2.88 H new ATOM 22 N GLN A 15 -16.030 -6.188 3.162 1.00 1.42 N ATOM 23 CA GLN A 15 -14.806 -5.379 3.181 1.00 1.10 C ATOM 24 C GLN A 15 -14.918 -4.071 2.373 1.00 1.09 C ATOM 25 O GLN A 15 -15.683 -4.007 1.416 1.00 1.29 O ATOM 26 CB GLN A 15 -13.679 -6.323 2.705 1.00 1.60 C ATOM 27 CG GLN A 15 -12.264 -5.726 2.659 1.00 1.44 C ATOM 28 CD GLN A 15 -11.804 -5.259 1.271 1.00 1.91 C ATOM 29 OE1 GLN A 15 -10.621 -5.279 0.962 1.00 3.14 O ATOM 30 NE2 GLN A 15 -12.671 -4.814 0.387 1.00 2.45 N ATOM 0 H GLN A 15 -15.881 -7.086 2.702 1.00 1.42 H new ATOM 0 HA GLN A 15 -14.595 -5.007 4.184 1.00 1.10 H new ATOM 0 HB2 GLN A 15 -13.662 -7.193 3.361 1.00 1.60 H new ATOM 0 HB3 GLN A 15 -13.932 -6.681 1.707 1.00 1.60 H new ATOM 0 HG2 GLN A 15 -12.220 -4.879 3.344 1.00 1.44 H new ATOM 0 HG3 GLN A 15 -11.559 -6.471 3.028 1.00 1.44 H new ATOM 0 HE21 GLN A 15 -13.664 -4.786 0.617 1.00 2.45 H new ATOM 0 HE22 GLN A 15 -12.350 -4.497 -0.528 1.00 2.45 H new ATOM 39 N GLY A 16 -14.122 -3.058 2.758 1.00 1.05 N ATOM 40 CA GLY A 16 -14.051 -1.708 2.169 1.00 1.15 C ATOM 41 C GLY A 16 -13.420 -1.623 0.773 1.00 1.41 C ATOM 42 O GLY A 16 -13.903 -2.221 -0.182 1.00 2.40 O ATOM 0 H GLY A 16 -13.471 -3.166 3.536 1.00 1.05 H new ATOM 0 HA2 GLY A 16 -15.061 -1.301 2.116 1.00 1.15 H new ATOM 0 HA3 GLY A 16 -13.484 -1.067 2.844 1.00 1.15 H new ATOM 46 N ILE A 17 -12.363 -0.818 0.621 1.00 0.94 N ATOM 47 CA ILE A 17 -11.695 -0.596 -0.680 1.00 1.16 C ATOM 48 C ILE A 17 -10.221 -0.977 -0.559 1.00 1.17 C ATOM 49 O ILE A 17 -9.561 -0.519 0.372 1.00 1.18 O ATOM 50 CB ILE A 17 -11.821 0.871 -1.174 1.00 1.39 C ATOM 51 CG1 ILE A 17 -13.179 1.523 -0.846 1.00 1.66 C ATOM 52 CG2 ILE A 17 -11.505 0.926 -2.682 1.00 1.87 C ATOM 53 CD1 ILE A 17 -13.311 2.977 -1.318 1.00 1.97 C ATOM 0 H ILE A 17 -11.942 -0.299 1.392 1.00 0.94 H new ATOM 0 HA ILE A 17 -12.193 -1.224 -1.418 1.00 1.16 H new ATOM 0 HB ILE A 17 -11.092 1.467 -0.625 1.00 1.39 H new ATOM 0 HG12 ILE A 17 -13.973 0.932 -1.303 1.00 1.66 H new ATOM 0 HG13 ILE A 17 -13.335 1.488 0.232 1.00 1.66 H new ATOM 0 HG21 ILE A 17 -11.592 1.954 -3.035 1.00 1.87 H new ATOM 0 HG22 ILE A 17 -10.490 0.568 -2.854 1.00 1.87 H new ATOM 0 HG23 ILE A 17 -12.209 0.295 -3.225 1.00 1.87 H new ATOM 0 HD11 ILE A 17 -14.295 3.359 -1.048 1.00 1.97 H new ATOM 0 HD12 ILE A 17 -12.542 3.585 -0.842 1.00 1.97 H new ATOM 0 HD13 ILE A 17 -13.190 3.021 -2.400 1.00 1.97 H new ATOM 65 N ALA A 18 -9.694 -1.763 -1.500 1.00 1.31 N ATOM 66 CA ALA A 18 -8.274 -2.084 -1.576 1.00 1.45 C ATOM 67 C ALA A 18 -7.428 -0.802 -1.671 1.00 1.61 C ATOM 68 O ALA A 18 -7.754 0.123 -2.419 1.00 2.08 O ATOM 69 CB ALA A 18 -8.049 -3.024 -2.768 1.00 1.69 C ATOM 0 H ALA A 18 -10.250 -2.197 -2.237 1.00 1.31 H new ATOM 0 HA ALA A 18 -7.953 -2.593 -0.667 1.00 1.45 H new ATOM 0 HB1 ALA A 18 -6.991 -3.274 -2.839 1.00 1.69 H new ATOM 0 HB2 ALA A 18 -8.629 -3.936 -2.627 1.00 1.69 H new ATOM 0 HB3 ALA A 18 -8.368 -2.530 -3.686 1.00 1.69 H new ATOM 75 N GLY A 19 -6.362 -0.766 -0.873 1.00 1.40 N ATOM 76 CA GLY A 19 -5.466 0.371 -0.660 1.00 1.46 C ATOM 77 C GLY A 19 -4.678 0.792 -1.899 1.00 1.57 C ATOM 78 O GLY A 19 -4.440 0.016 -2.823 1.00 1.83 O ATOM 0 H GLY A 19 -6.083 -1.579 -0.324 1.00 1.40 H new ATOM 0 HA2 GLY A 19 -6.053 1.221 -0.311 1.00 1.46 H new ATOM 0 HA3 GLY A 19 -4.764 0.121 0.135 1.00 1.46 H new ATOM 82 N GLN A 20 -4.282 2.064 -1.903 1.00 1.59 N ATOM 83 CA GLN A 20 -3.779 2.739 -3.103 1.00 1.67 C ATOM 84 C GLN A 20 -2.327 2.356 -3.427 1.00 1.71 C ATOM 85 O GLN A 20 -1.561 1.987 -2.538 1.00 1.84 O ATOM 86 CB GLN A 20 -3.942 4.263 -2.939 1.00 1.75 C ATOM 87 CG GLN A 20 -5.417 4.706 -2.852 1.00 1.90 C ATOM 88 CD GLN A 20 -6.229 4.350 -4.100 1.00 3.17 C ATOM 89 OE1 GLN A 20 -5.695 4.137 -5.177 1.00 4.14 O ATOM 90 NE2 GLN A 20 -7.533 4.249 -4.008 1.00 3.63 N ATOM 0 H GLN A 20 -4.300 2.658 -1.074 1.00 1.59 H new ATOM 0 HA GLN A 20 -4.371 2.406 -3.955 1.00 1.67 H new ATOM 0 HB2 GLN A 20 -3.418 4.584 -2.038 1.00 1.75 H new ATOM 0 HB3 GLN A 20 -3.466 4.766 -3.781 1.00 1.75 H new ATOM 0 HG2 GLN A 20 -5.879 4.240 -1.981 1.00 1.90 H new ATOM 0 HG3 GLN A 20 -5.457 5.784 -2.696 1.00 1.90 H new ATOM 0 HE21 GLN A 20 -7.996 4.423 -3.116 1.00 3.63 H new ATOM 0 HE22 GLN A 20 -8.084 3.996 -4.828 1.00 3.63 H new ATOM 99 N ARG A 21 -1.934 2.451 -4.704 1.00 1.77 N ATOM 100 CA ARG A 21 -0.591 2.072 -5.171 1.00 1.95 C ATOM 101 C ARG A 21 0.504 2.901 -4.487 1.00 1.58 C ATOM 102 O ARG A 21 0.442 4.128 -4.453 1.00 1.35 O ATOM 103 CB ARG A 21 -0.533 2.185 -6.701 1.00 2.30 C ATOM 104 CG ARG A 21 0.704 1.536 -7.350 1.00 2.74 C ATOM 105 CD ARG A 21 2.005 2.352 -7.255 1.00 3.69 C ATOM 106 NE ARG A 21 2.891 2.127 -8.419 1.00 4.63 N ATOM 107 CZ ARG A 21 2.844 2.746 -9.598 1.00 5.92 C ATOM 108 NH1 ARG A 21 1.949 3.676 -9.872 1.00 6.66 N ATOM 109 NH2 ARG A 21 3.710 2.426 -10.538 1.00 6.85 N ATOM 0 H ARG A 21 -2.541 2.795 -5.448 1.00 1.77 H new ATOM 0 HA ARG A 21 -0.399 1.036 -4.893 1.00 1.95 H new ATOM 0 HB2 ARG A 21 -1.429 1.726 -7.119 1.00 2.30 H new ATOM 0 HB3 ARG A 21 -0.558 3.240 -6.975 1.00 2.30 H new ATOM 0 HG2 ARG A 21 0.870 0.565 -6.884 1.00 2.74 H new ATOM 0 HG3 ARG A 21 0.487 1.352 -8.402 1.00 2.74 H new ATOM 0 HD2 ARG A 21 1.763 3.412 -7.184 1.00 3.69 H new ATOM 0 HD3 ARG A 21 2.534 2.084 -6.340 1.00 3.69 H new ATOM 0 HE ARG A 21 3.618 1.420 -8.306 1.00 4.63 H new ATOM 0 HH11 ARG A 21 1.260 3.944 -9.169 1.00 6.66 H new ATOM 0 HH12 ARG A 21 1.946 4.127 -10.787 1.00 6.66 H new ATOM 0 HH21 ARG A 21 4.412 1.707 -10.361 1.00 6.85 H new ATOM 0 HH22 ARG A 21 3.678 2.897 -11.442 1.00 6.85 H new ATOM 123 N GLY A 22 1.539 2.221 -3.995 1.00 1.70 N ATOM 124 CA GLY A 22 2.549 2.788 -3.094 1.00 1.44 C ATOM 125 C GLY A 22 3.550 3.733 -3.741 1.00 1.26 C ATOM 126 O GLY A 22 3.914 3.592 -4.909 1.00 1.74 O ATOM 0 H GLY A 22 1.705 1.239 -4.215 1.00 1.70 H new ATOM 0 HA2 GLY A 22 2.037 3.322 -2.294 1.00 1.44 H new ATOM 0 HA3 GLY A 22 3.098 1.968 -2.630 1.00 1.44 H new ATOM 130 N VAL A 23 4.043 4.660 -2.924 1.00 1.05 N ATOM 131 CA VAL A 23 5.084 5.637 -3.287 1.00 1.35 C ATOM 132 C VAL A 23 6.438 4.944 -3.490 1.00 1.40 C ATOM 133 O VAL A 23 6.858 4.121 -2.678 1.00 1.33 O ATOM 134 CB VAL A 23 5.193 6.791 -2.261 1.00 1.76 C ATOM 135 CG1 VAL A 23 4.085 7.825 -2.508 1.00 2.57 C ATOM 136 CG2 VAL A 23 5.111 6.307 -0.799 1.00 2.32 C ATOM 0 H VAL A 23 3.724 4.761 -1.960 1.00 1.05 H new ATOM 0 HA VAL A 23 4.784 6.087 -4.233 1.00 1.35 H new ATOM 0 HB VAL A 23 6.176 7.240 -2.406 1.00 1.76 H new ATOM 0 HG11 VAL A 23 4.172 8.632 -1.780 1.00 2.57 H new ATOM 0 HG12 VAL A 23 4.185 8.232 -3.514 1.00 2.57 H new ATOM 0 HG13 VAL A 23 3.111 7.346 -2.405 1.00 2.57 H new ATOM 0 HG21 VAL A 23 5.193 7.162 -0.128 1.00 2.32 H new ATOM 0 HG22 VAL A 23 4.157 5.807 -0.634 1.00 2.32 H new ATOM 0 HG23 VAL A 23 5.925 5.610 -0.600 1.00 2.32 H new ATOM 146 N VAL A 24 7.096 5.249 -4.611 1.00 1.63 N ATOM 147 CA VAL A 24 8.272 4.519 -5.131 1.00 1.64 C ATOM 148 C VAL A 24 9.433 4.414 -4.134 1.00 1.46 C ATOM 149 O VAL A 24 9.683 5.344 -3.361 1.00 1.51 O ATOM 150 CB VAL A 24 8.780 5.094 -6.475 1.00 1.99 C ATOM 151 CG1 VAL A 24 7.669 4.971 -7.534 1.00 2.40 C ATOM 152 CG2 VAL A 24 9.232 6.562 -6.385 1.00 2.58 C ATOM 0 H VAL A 24 6.823 6.032 -5.205 1.00 1.63 H new ATOM 0 HA VAL A 24 7.904 3.507 -5.300 1.00 1.64 H new ATOM 0 HB VAL A 24 9.658 4.510 -6.753 1.00 1.99 H new ATOM 0 HG11 VAL A 24 8.024 5.375 -8.482 1.00 2.40 H new ATOM 0 HG12 VAL A 24 7.404 3.922 -7.663 1.00 2.40 H new ATOM 0 HG13 VAL A 24 6.792 5.529 -7.207 1.00 2.40 H new ATOM 0 HG21 VAL A 24 9.575 6.898 -7.364 1.00 2.58 H new ATOM 0 HG22 VAL A 24 8.395 7.181 -6.062 1.00 2.58 H new ATOM 0 HG23 VAL A 24 10.046 6.649 -5.666 1.00 2.58 H new ATOM 162 N GLY A 25 10.165 3.291 -4.182 1.00 1.35 N ATOM 163 CA GLY A 25 11.515 3.202 -3.606 1.00 1.25 C ATOM 164 C GLY A 25 12.538 3.966 -4.457 1.00 1.33 C ATOM 165 O GLY A 25 12.160 4.812 -5.267 1.00 1.98 O ATOM 0 H GLY A 25 9.842 2.427 -4.617 1.00 1.35 H new ATOM 0 HA2 GLY A 25 11.508 3.606 -2.594 1.00 1.25 H new ATOM 0 HA3 GLY A 25 11.812 2.156 -3.530 1.00 1.25 H new ATOM 169 N LEU A 26 13.830 3.703 -4.245 1.00 0.97 N ATOM 170 CA LEU A 26 14.944 4.342 -4.971 1.00 1.13 C ATOM 171 C LEU A 26 16.100 3.353 -5.214 1.00 0.97 C ATOM 172 O LEU A 26 16.122 2.294 -4.586 1.00 0.79 O ATOM 173 CB LEU A 26 15.465 5.564 -4.174 1.00 1.49 C ATOM 174 CG LEU A 26 14.531 6.783 -4.087 1.00 1.87 C ATOM 175 CD1 LEU A 26 15.157 7.830 -3.153 1.00 2.95 C ATOM 176 CD2 LEU A 26 14.273 7.427 -5.459 1.00 2.34 C ATOM 0 H LEU A 26 14.144 3.026 -3.550 1.00 0.97 H new ATOM 0 HA LEU A 26 14.566 4.669 -5.940 1.00 1.13 H new ATOM 0 HB2 LEU A 26 15.692 5.237 -3.159 1.00 1.49 H new ATOM 0 HB3 LEU A 26 16.405 5.887 -4.622 1.00 1.49 H new ATOM 0 HG LEU A 26 13.573 6.435 -3.701 1.00 1.87 H new ATOM 0 HD11 LEU A 26 14.500 8.697 -3.087 1.00 2.95 H new ATOM 0 HD12 LEU A 26 15.290 7.399 -2.161 1.00 2.95 H new ATOM 0 HD13 LEU A 26 16.125 8.138 -3.548 1.00 2.95 H new ATOM 0 HD21 LEU A 26 13.608 8.282 -5.340 1.00 2.34 H new ATOM 0 HD22 LEU A 26 15.218 7.759 -5.889 1.00 2.34 H new ATOM 0 HD23 LEU A 26 13.810 6.697 -6.122 1.00 2.34 H new ATOM 188 N PRO A 27 17.071 3.688 -6.082 1.00 1.23 N ATOM 189 CA PRO A 27 18.440 3.207 -5.964 1.00 1.39 C ATOM 190 C PRO A 27 19.144 4.000 -4.849 1.00 1.59 C ATOM 191 O PRO A 27 18.484 4.503 -3.934 1.00 1.78 O ATOM 192 CB PRO A 27 19.021 3.444 -7.366 1.00 1.76 C ATOM 193 CG PRO A 27 18.377 4.768 -7.771 1.00 1.92 C ATOM 194 CD PRO A 27 16.980 4.675 -7.156 1.00 1.57 C ATOM 0 HA PRO A 27 18.550 2.160 -5.682 1.00 1.39 H new ATOM 0 HB2 PRO A 27 20.109 3.510 -7.349 1.00 1.76 H new ATOM 0 HB3 PRO A 27 18.762 2.639 -8.054 1.00 1.76 H new ATOM 0 HG2 PRO A 27 18.932 5.622 -7.383 1.00 1.92 H new ATOM 0 HG3 PRO A 27 18.334 4.881 -8.854 1.00 1.92 H new ATOM 0 HD2 PRO A 27 16.660 5.643 -6.769 1.00 1.57 H new ATOM 0 HD3 PRO A 27 16.246 4.371 -7.902 1.00 1.57 H new ATOM 202 N GLY A 28 20.468 4.138 -4.936 1.00 1.80 N ATOM 203 CA GLY A 28 21.116 5.392 -4.507 1.00 2.19 C ATOM 204 C GLY A 28 20.645 6.610 -5.313 1.00 2.69 C ATOM 205 O GLY A 28 21.185 6.799 -6.423 1.00 3.12 O ATOM 206 OXT GLY A 28 19.741 7.330 -4.830 1.00 2.98 O ATOM 0 H GLY A 28 21.103 3.422 -5.289 1.00 1.80 H new ATOM 0 HA2 GLY A 28 20.909 5.559 -3.450 1.00 2.19 H new ATOM 0 HA3 GLY A 28 22.197 5.291 -4.608 1.00 2.19 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -17.944 -2.599 11.017 1.00 3.26 N ATOM 212 CA PRO B 12 -18.934 -2.438 9.930 1.00 2.72 C ATOM 213 C PRO B 12 -18.831 -3.580 8.897 1.00 2.05 C ATOM 214 O PRO B 12 -19.149 -4.727 9.215 1.00 1.97 O ATOM 215 CB PRO B 12 -18.687 -1.010 9.413 1.00 2.50 C ATOM 216 CG PRO B 12 -18.308 -0.228 10.679 1.00 2.87 C ATOM 217 CD PRO B 12 -18.058 -1.311 11.732 1.00 3.51 C ATOM 0 HA PRO B 12 -19.974 -2.530 10.244 1.00 2.72 H new ATOM 0 HB2 PRO B 12 -17.888 -0.985 8.672 1.00 2.50 H new ATOM 0 HB3 PRO B 12 -19.576 -0.596 8.937 1.00 2.50 H new ATOM 0 HG2 PRO B 12 -17.420 0.383 10.518 1.00 2.87 H new ATOM 0 HG3 PRO B 12 -19.108 0.447 10.984 1.00 2.87 H new ATOM 0 HD2 PRO B 12 -17.147 -1.100 12.292 1.00 3.51 H new ATOM 0 HD3 PRO B 12 -18.875 -1.342 12.453 1.00 3.51 H new ATOM 225 N GLY B 13 -18.278 -3.320 7.711 1.00 1.72 N ATOM 226 CA GLY B 13 -17.187 -4.157 7.205 1.00 1.31 C ATOM 227 C GLY B 13 -15.883 -3.988 8.002 1.00 1.25 C ATOM 228 O GLY B 13 -15.834 -3.139 8.904 1.00 1.67 O ATOM 0 H GLY B 13 -18.558 -2.556 7.095 1.00 1.72 H new ATOM 0 HA2 GLY B 13 -17.493 -5.203 7.237 1.00 1.31 H new ATOM 0 HA3 GLY B 13 -17.002 -3.911 6.159 1.00 1.31 H new ATOM 232 N PRO B 14 -14.846 -4.769 7.659 1.00 1.10 N ATOM 233 CA PRO B 14 -13.447 -4.482 7.958 1.00 1.51 C ATOM 234 C PRO B 14 -12.872 -3.464 6.957 1.00 1.51 C ATOM 235 O PRO B 14 -13.355 -3.352 5.828 1.00 2.54 O ATOM 236 CB PRO B 14 -12.741 -5.833 7.828 1.00 1.83 C ATOM 237 CG PRO B 14 -13.523 -6.520 6.706 1.00 1.46 C ATOM 238 CD PRO B 14 -14.955 -6.022 6.924 1.00 1.07 C ATOM 0 HA PRO B 14 -13.317 -4.042 8.947 1.00 1.51 H new ATOM 0 HB2 PRO B 14 -11.688 -5.716 7.573 1.00 1.83 H new ATOM 0 HB3 PRO B 14 -12.783 -6.402 8.757 1.00 1.83 H new ATOM 0 HG2 PRO B 14 -13.145 -6.242 5.722 1.00 1.46 H new ATOM 0 HG3 PRO B 14 -13.459 -7.606 6.776 1.00 1.46 H new ATOM 0 HD2 PRO B 14 -15.463 -5.871 5.972 1.00 1.07 H new ATOM 0 HD3 PRO B 14 -15.539 -6.752 7.485 1.00 1.07 H new ATOM 246 N GLN B 15 -11.816 -2.756 7.374 1.00 1.23 N ATOM 247 CA GLN B 15 -10.965 -1.919 6.515 1.00 1.19 C ATOM 248 C GLN B 15 -10.299 -2.770 5.429 1.00 1.16 C ATOM 249 O GLN B 15 -9.855 -3.882 5.705 1.00 1.79 O ATOM 250 CB GLN B 15 -9.937 -1.193 7.413 1.00 1.53 C ATOM 251 CG GLN B 15 -8.793 -0.454 6.680 1.00 2.05 C ATOM 252 CD GLN B 15 -7.425 -1.151 6.763 1.00 3.33 C ATOM 253 OE1 GLN B 15 -6.397 -0.516 6.929 1.00 4.26 O ATOM 254 NE2 GLN B 15 -7.325 -2.459 6.677 1.00 4.33 N ATOM 0 H GLN B 15 -11.519 -2.748 8.350 1.00 1.23 H new ATOM 0 HA GLN B 15 -11.561 -1.170 5.993 1.00 1.19 H new ATOM 0 HB2 GLN B 15 -10.471 -0.471 8.031 1.00 1.53 H new ATOM 0 HB3 GLN B 15 -9.495 -1.925 8.089 1.00 1.53 H new ATOM 0 HG2 GLN B 15 -9.065 -0.340 5.631 1.00 2.05 H new ATOM 0 HG3 GLN B 15 -8.701 0.549 7.096 1.00 2.05 H new ATOM 0 HE21 GLN B 15 -8.161 -3.026 6.538 1.00 4.33 H new ATOM 0 HE22 GLN B 15 -6.411 -2.906 6.749 1.00 4.33 H new ATOM 263 N GLY B 16 -10.205 -2.227 4.211 1.00 1.09 N ATOM 264 CA GLY B 16 -9.753 -2.952 3.022 1.00 1.17 C ATOM 265 C GLY B 16 -8.300 -3.413 3.047 1.00 1.29 C ATOM 266 O GLY B 16 -7.482 -2.923 3.823 1.00 1.45 O ATOM 0 H GLY B 16 -10.445 -1.254 4.022 1.00 1.09 H new ATOM 0 HA2 GLY B 16 -10.391 -3.825 2.886 1.00 1.17 H new ATOM 0 HA3 GLY B 16 -9.898 -2.313 2.151 1.00 1.17 H new ATOM 270 N ILE B 17 -7.974 -4.369 2.175 1.00 1.37 N ATOM 271 CA ILE B 17 -6.594 -4.871 2.029 1.00 1.52 C ATOM 272 C ILE B 17 -5.613 -3.724 1.732 1.00 1.53 C ATOM 273 O ILE B 17 -5.941 -2.810 0.981 1.00 1.49 O ATOM 274 CB ILE B 17 -6.500 -6.004 0.980 1.00 1.66 C ATOM 275 CG1 ILE B 17 -6.971 -5.558 -0.425 1.00 2.90 C ATOM 276 CG2 ILE B 17 -7.274 -7.236 1.487 1.00 2.56 C ATOM 277 CD1 ILE B 17 -6.780 -6.622 -1.511 1.00 4.12 C ATOM 0 H ILE B 17 -8.647 -4.817 1.553 1.00 1.37 H new ATOM 0 HA ILE B 17 -6.301 -5.308 2.984 1.00 1.52 H new ATOM 0 HB ILE B 17 -5.450 -6.271 0.860 1.00 1.66 H new ATOM 0 HG12 ILE B 17 -8.026 -5.289 -0.375 1.00 2.90 H new ATOM 0 HG13 ILE B 17 -6.426 -4.659 -0.712 1.00 2.90 H new ATOM 0 HG21 ILE B 17 -7.209 -8.036 0.749 1.00 2.56 H new ATOM 0 HG22 ILE B 17 -6.842 -7.575 2.428 1.00 2.56 H new ATOM 0 HG23 ILE B 17 -8.320 -6.970 1.643 1.00 2.56 H new ATOM 0 HD11 ILE B 17 -7.134 -6.234 -2.466 1.00 4.12 H new ATOM 0 HD12 ILE B 17 -5.723 -6.875 -1.591 1.00 4.12 H new ATOM 0 HD13 ILE B 17 -7.348 -7.515 -1.249 1.00 4.12 H new ATOM 289 N ALA B 18 -4.425 -3.746 2.340 1.00 1.62 N ATOM 290 CA ALA B 18 -3.443 -2.673 2.189 1.00 1.61 C ATOM 291 C ALA B 18 -2.835 -2.614 0.775 1.00 1.62 C ATOM 292 O ALA B 18 -2.739 -3.623 0.071 1.00 1.73 O ATOM 293 CB ALA B 18 -2.370 -2.834 3.272 1.00 1.73 C ATOM 0 H ALA B 18 -4.119 -4.505 2.948 1.00 1.62 H new ATOM 0 HA ALA B 18 -3.949 -1.716 2.318 1.00 1.61 H new ATOM 0 HB1 ALA B 18 -1.630 -2.040 3.172 1.00 1.73 H new ATOM 0 HB2 ALA B 18 -2.835 -2.775 4.256 1.00 1.73 H new ATOM 0 HB3 ALA B 18 -1.881 -3.802 3.159 1.00 1.73 H new ATOM 299 N GLY B 19 -2.382 -1.420 0.392 1.00 1.55 N ATOM 300 CA GLY B 19 -1.799 -1.122 -0.915 1.00 1.64 C ATOM 301 C GLY B 19 -0.435 -1.777 -1.142 1.00 1.94 C ATOM 302 O GLY B 19 0.266 -2.187 -0.211 1.00 2.23 O ATOM 0 H GLY B 19 -2.412 -0.606 1.005 1.00 1.55 H new ATOM 0 HA2 GLY B 19 -2.486 -1.453 -1.694 1.00 1.64 H new ATOM 0 HA3 GLY B 19 -1.696 -0.042 -1.020 1.00 1.64 H new ATOM 306 N GLN B 20 -0.038 -1.855 -2.410 1.00 2.13 N ATOM 307 CA GLN B 20 1.168 -2.551 -2.837 1.00 2.52 C ATOM 308 C GLN B 20 2.351 -1.580 -2.839 1.00 2.00 C ATOM 309 O GLN B 20 2.226 -0.485 -3.391 1.00 1.82 O ATOM 310 CB GLN B 20 0.911 -3.141 -4.239 1.00 3.33 C ATOM 311 CG GLN B 20 1.674 -4.448 -4.483 1.00 2.87 C ATOM 312 CD GLN B 20 1.177 -5.568 -3.570 1.00 2.87 C ATOM 313 OE1 GLN B 20 1.819 -5.928 -2.594 1.00 3.83 O ATOM 314 NE2 GLN B 20 0.008 -6.127 -3.802 1.00 3.45 N ATOM 0 H GLN B 20 -0.555 -1.429 -3.179 1.00 2.13 H new ATOM 0 HA GLN B 20 1.414 -3.362 -2.152 1.00 2.52 H new ATOM 0 HB2 GLN B 20 -0.157 -3.321 -4.362 1.00 3.33 H new ATOM 0 HB3 GLN B 20 1.200 -2.410 -4.994 1.00 3.33 H new ATOM 0 HG2 GLN B 20 1.559 -4.748 -5.524 1.00 2.87 H new ATOM 0 HG3 GLN B 20 2.739 -4.286 -4.314 1.00 2.87 H new ATOM 0 HE21 GLN B 20 -0.543 -5.840 -4.611 1.00 3.45 H new ATOM 0 HE22 GLN B 20 -0.347 -6.847 -3.173 1.00 3.45 H new ATOM 323 N ARG B 21 3.486 -1.964 -2.233 1.00 1.91 N ATOM 324 CA ARG B 21 4.669 -1.097 -2.131 1.00 1.48 C ATOM 325 C ARG B 21 5.147 -0.532 -3.467 1.00 1.36 C ATOM 326 O ARG B 21 5.008 -1.135 -4.532 1.00 1.86 O ATOM 327 CB ARG B 21 5.848 -1.771 -1.395 1.00 1.77 C ATOM 328 CG ARG B 21 6.326 -3.099 -2.002 1.00 3.26 C ATOM 329 CD ARG B 21 6.597 -4.182 -0.934 1.00 3.78 C ATOM 330 NE ARG B 21 6.106 -5.501 -1.372 1.00 5.35 N ATOM 331 CZ ARG B 21 4.823 -5.848 -1.426 1.00 6.55 C ATOM 332 NH1 ARG B 21 3.869 -5.130 -0.869 1.00 6.71 N ATOM 333 NH2 ARG B 21 4.450 -6.923 -2.084 1.00 8.13 N ATOM 0 H ARG B 21 3.608 -2.880 -1.802 1.00 1.91 H new ATOM 0 HA ARG B 21 4.321 -0.256 -1.531 1.00 1.48 H new ATOM 0 HB2 ARG B 21 6.688 -1.076 -1.375 1.00 1.77 H new ATOM 0 HB3 ARG B 21 5.556 -1.948 -0.360 1.00 1.77 H new ATOM 0 HG2 ARG B 21 5.574 -3.465 -2.701 1.00 3.26 H new ATOM 0 HG3 ARG B 21 7.237 -2.924 -2.575 1.00 3.26 H new ATOM 0 HD2 ARG B 21 7.667 -4.238 -0.733 1.00 3.78 H new ATOM 0 HD3 ARG B 21 6.111 -3.903 0.001 1.00 3.78 H new ATOM 0 HE ARG B 21 6.798 -6.196 -1.653 1.00 5.35 H new ATOM 0 HH11 ARG B 21 4.102 -4.270 -0.372 1.00 6.71 H new ATOM 0 HH12 ARG B 21 2.898 -5.434 -0.935 1.00 6.71 H new ATOM 0 HH21 ARG B 21 5.146 -7.498 -2.558 1.00 8.13 H new ATOM 0 HH22 ARG B 21 3.464 -7.182 -2.121 1.00 8.13 H new ATOM 347 N GLY B 22 5.797 0.625 -3.364 1.00 1.16 N ATOM 348 CA GLY B 22 6.504 1.265 -4.472 1.00 1.60 C ATOM 349 C GLY B 22 7.807 0.545 -4.831 1.00 1.55 C ATOM 350 O GLY B 22 8.287 -0.305 -4.085 1.00 1.78 O ATOM 0 H GLY B 22 5.848 1.154 -2.493 1.00 1.16 H new ATOM 0 HA2 GLY B 22 5.854 1.291 -5.347 1.00 1.60 H new ATOM 0 HA3 GLY B 22 6.725 2.299 -4.209 1.00 1.60 H new ATOM 354 N VAL B 23 8.365 0.889 -5.992 1.00 1.75 N ATOM 355 CA VAL B 23 9.389 0.082 -6.682 1.00 1.87 C ATOM 356 C VAL B 23 10.831 0.404 -6.300 1.00 1.62 C ATOM 357 O VAL B 23 11.177 1.566 -6.134 1.00 1.89 O ATOM 358 CB VAL B 23 9.236 0.116 -8.218 1.00 2.57 C ATOM 359 CG1 VAL B 23 7.957 -0.624 -8.643 1.00 3.57 C ATOM 360 CG2 VAL B 23 9.206 1.543 -8.795 1.00 3.70 C ATOM 0 H VAL B 23 8.120 1.744 -6.491 1.00 1.75 H new ATOM 0 HA VAL B 23 9.193 -0.928 -6.324 1.00 1.87 H new ATOM 0 HB VAL B 23 10.118 -0.381 -8.621 1.00 2.57 H new ATOM 0 HG11 VAL B 23 7.862 -0.592 -9.728 1.00 3.57 H new ATOM 0 HG12 VAL B 23 8.011 -1.662 -8.314 1.00 3.57 H new ATOM 0 HG13 VAL B 23 7.091 -0.143 -8.189 1.00 3.57 H new ATOM 0 HG21 VAL B 23 9.097 1.495 -9.878 1.00 3.70 H new ATOM 0 HG22 VAL B 23 8.365 2.090 -8.369 1.00 3.70 H new ATOM 0 HG23 VAL B 23 10.135 2.056 -8.546 1.00 3.70 H new ATOM 370 N VAL B 24 11.650 -0.640 -6.155 1.00 1.50 N ATOM 371 CA VAL B 24 12.951 -0.599 -5.464 1.00 1.30 C ATOM 372 C VAL B 24 14.137 -0.600 -6.435 1.00 1.11 C ATOM 373 O VAL B 24 14.009 -1.075 -7.564 1.00 1.16 O ATOM 374 CB VAL B 24 13.079 -1.768 -4.456 1.00 1.56 C ATOM 375 CG1 VAL B 24 11.847 -1.813 -3.530 1.00 2.62 C ATOM 376 CG2 VAL B 24 13.220 -3.147 -5.127 1.00 2.13 C ATOM 0 H VAL B 24 11.425 -1.564 -6.523 1.00 1.50 H new ATOM 0 HA VAL B 24 12.983 0.345 -4.920 1.00 1.30 H new ATOM 0 HB VAL B 24 13.992 -1.572 -3.894 1.00 1.56 H new ATOM 0 HG11 VAL B 24 11.950 -2.639 -2.827 1.00 2.62 H new ATOM 0 HG12 VAL B 24 11.771 -0.875 -2.979 1.00 2.62 H new ATOM 0 HG13 VAL B 24 10.947 -1.956 -4.128 1.00 2.62 H new ATOM 0 HG21 VAL B 24 13.305 -3.918 -4.361 1.00 2.13 H new ATOM 0 HG22 VAL B 24 12.343 -3.343 -5.743 1.00 2.13 H new ATOM 0 HG23 VAL B 24 14.112 -3.158 -5.753 1.00 2.13 H new ATOM 386 N GLY B 25 15.282 -0.077 -5.982 1.00 1.21 N ATOM 387 CA GLY B 25 16.539 -0.024 -6.732 1.00 1.40 C ATOM 388 C GLY B 25 17.591 -1.005 -6.215 1.00 1.46 C ATOM 389 O GLY B 25 17.321 -2.203 -6.116 1.00 1.66 O ATOM 0 H GLY B 25 15.360 0.334 -5.052 1.00 1.21 H new ATOM 0 HA2 GLY B 25 16.337 -0.237 -7.782 1.00 1.40 H new ATOM 0 HA3 GLY B 25 16.941 0.988 -6.684 1.00 1.40 H new ATOM 393 N LEU B 26 18.814 -0.513 -5.983 1.00 1.58 N ATOM 394 CA LEU B 26 20.068 -1.265 -6.032 1.00 1.94 C ATOM 395 C LEU B 26 21.268 -0.353 -5.684 1.00 1.96 C ATOM 396 O LEU B 26 21.125 0.881 -5.763 1.00 1.84 O ATOM 397 CB LEU B 26 20.250 -1.952 -7.417 1.00 2.38 C ATOM 398 CG LEU B 26 20.560 -1.041 -8.631 1.00 2.60 C ATOM 399 CD1 LEU B 26 21.024 -1.916 -9.807 1.00 3.33 C ATOM 400 CD2 LEU B 26 19.350 -0.220 -9.106 1.00 2.47 C ATOM 0 H LEU B 26 18.960 0.468 -5.745 1.00 1.58 H new ATOM 0 HA LEU B 26 20.026 -2.053 -5.281 1.00 1.94 H new ATOM 0 HB2 LEU B 26 21.056 -2.680 -7.328 1.00 2.38 H new ATOM 0 HB3 LEU B 26 19.340 -2.510 -7.638 1.00 2.38 H new ATOM 0 HG LEU B 26 21.330 -0.341 -8.305 1.00 2.60 H new ATOM 0 HD11 LEU B 26 21.245 -1.283 -10.667 1.00 3.33 H new ATOM 0 HD12 LEU B 26 21.921 -2.465 -9.520 1.00 3.33 H new ATOM 0 HD13 LEU B 26 20.236 -2.622 -10.069 1.00 3.33 H new ATOM 0 HD21 LEU B 26 19.639 0.395 -9.958 1.00 2.47 H new ATOM 0 HD22 LEU B 26 18.546 -0.894 -9.401 1.00 2.47 H new ATOM 0 HD23 LEU B 26 19.006 0.423 -8.296 1.00 2.47 H new ATOM 412 N PRO B 27 22.419 -0.955 -5.321 1.00 2.23 N ATOM 413 CA PRO B 27 23.740 -0.337 -5.443 1.00 2.41 C ATOM 414 C PRO B 27 24.295 -0.438 -6.884 1.00 2.73 C ATOM 415 O PRO B 27 23.792 -1.289 -7.660 1.00 2.89 O ATOM 416 CB PRO B 27 24.615 -1.132 -4.470 1.00 2.55 C ATOM 417 CG PRO B 27 24.086 -2.551 -4.661 1.00 2.70 C ATOM 418 CD PRO B 27 22.587 -2.344 -4.900 1.00 2.48 C ATOM 0 HA PRO B 27 23.711 0.729 -5.218 1.00 2.41 H new ATOM 0 HB2 PRO B 27 25.674 -1.054 -4.716 1.00 2.55 H new ATOM 0 HB3 PRO B 27 24.500 -0.788 -3.442 1.00 2.55 H new ATOM 0 HG2 PRO B 27 24.563 -3.047 -5.507 1.00 2.70 H new ATOM 0 HG3 PRO B 27 24.271 -3.170 -3.783 1.00 2.70 H new ATOM 0 HD2 PRO B 27 22.219 -3.028 -5.665 1.00 2.48 H new ATOM 0 HD3 PRO B 27 22.019 -2.545 -3.992 1.00 2.48 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -22.619 0.360 6.497 1.00 2.94 N ATOM 428 CA PRO C 11 -21.614 0.394 5.403 1.00 2.64 C ATOM 429 C PRO C 11 -20.601 -0.771 5.509 1.00 2.33 C ATOM 430 O PRO C 11 -20.557 -1.442 6.553 1.00 2.31 O ATOM 431 CB PRO C 11 -20.931 1.767 5.519 1.00 2.54 C ATOM 432 CG PRO C 11 -20.861 1.978 7.030 1.00 2.71 C ATOM 433 CD PRO C 11 -22.123 1.287 7.548 1.00 3.22 C ATOM 0 HA PRO C 11 -22.082 0.264 4.427 1.00 2.64 H new ATOM 0 HB2 PRO C 11 -19.941 1.767 5.063 1.00 2.54 H new ATOM 0 HB3 PRO C 11 -21.508 2.550 5.027 1.00 2.54 H new ATOM 0 HG2 PRO C 11 -19.959 1.537 7.455 1.00 2.71 H new ATOM 0 HG3 PRO C 11 -20.850 3.037 7.287 1.00 2.71 H new ATOM 0 HD2 PRO C 11 -21.905 0.739 8.465 1.00 3.22 H new ATOM 0 HD3 PRO C 11 -22.886 2.026 7.792 1.00 3.22 H new ATOM 443 N PRO C 12 -19.771 -0.997 4.470 1.00 2.15 N ATOM 444 CA PRO C 12 -18.545 -1.780 4.586 1.00 1.89 C ATOM 445 C PRO C 12 -17.535 -1.053 5.498 1.00 1.68 C ATOM 446 O PRO C 12 -17.922 -0.208 6.307 1.00 1.78 O ATOM 447 CB PRO C 12 -18.068 -1.981 3.140 1.00 1.91 C ATOM 448 CG PRO C 12 -18.580 -0.747 2.410 1.00 2.19 C ATOM 449 CD PRO C 12 -19.896 -0.443 3.124 1.00 2.28 C ATOM 0 HA PRO C 12 -18.683 -2.751 5.062 1.00 1.89 H new ATOM 0 HB2 PRO C 12 -16.982 -2.056 3.084 1.00 1.91 H new ATOM 0 HB3 PRO C 12 -18.473 -2.897 2.709 1.00 1.91 H new ATOM 0 HG2 PRO C 12 -17.880 0.085 2.484 1.00 2.19 H new ATOM 0 HG3 PRO C 12 -18.733 -0.941 1.348 1.00 2.19 H new ATOM 0 HD2 PRO C 12 -20.079 0.631 3.161 1.00 2.28 H new ATOM 0 HD3 PRO C 12 -20.737 -0.891 2.596 1.00 2.28 H new ATOM 457 N GLY C 13 -16.246 -1.394 5.418 1.00 1.50 N ATOM 458 CA GLY C 13 -15.180 -0.616 6.059 1.00 1.36 C ATOM 459 C GLY C 13 -14.614 0.460 5.122 1.00 1.09 C ATOM 460 O GLY C 13 -15.099 0.612 3.999 1.00 1.16 O ATOM 0 H GLY C 13 -15.912 -2.213 4.910 1.00 1.50 H new ATOM 0 HA2 GLY C 13 -15.568 -0.144 6.962 1.00 1.36 H new ATOM 0 HA3 GLY C 13 -14.378 -1.286 6.369 1.00 1.36 H new ATOM 464 N PRO C 14 -13.595 1.212 5.570 1.00 1.15 N ATOM 465 CA PRO C 14 -12.913 2.194 4.742 1.00 1.35 C ATOM 466 C PRO C 14 -11.922 1.537 3.769 1.00 1.45 C ATOM 467 O PRO C 14 -11.593 0.355 3.870 1.00 2.57 O ATOM 468 CB PRO C 14 -12.193 3.110 5.741 1.00 1.85 C ATOM 469 CG PRO C 14 -11.844 2.155 6.879 1.00 1.81 C ATOM 470 CD PRO C 14 -13.062 1.232 6.927 1.00 1.44 C ATOM 0 HA PRO C 14 -13.610 2.741 4.108 1.00 1.35 H new ATOM 0 HB2 PRO C 14 -11.303 3.564 5.306 1.00 1.85 H new ATOM 0 HB3 PRO C 14 -12.834 3.925 6.078 1.00 1.85 H new ATOM 0 HG2 PRO C 14 -10.926 1.604 6.678 1.00 1.81 H new ATOM 0 HG3 PRO C 14 -11.699 2.683 7.821 1.00 1.81 H new ATOM 0 HD2 PRO C 14 -12.782 0.230 7.252 1.00 1.44 H new ATOM 0 HD3 PRO C 14 -13.805 1.601 7.634 1.00 1.44 H new ATOM 478 N GLN C 15 -11.422 2.370 2.857 1.00 1.08 N ATOM 479 CA GLN C 15 -10.134 2.278 2.181 1.00 1.08 C ATOM 480 C GLN C 15 -9.015 1.710 3.075 1.00 1.03 C ATOM 481 O GLN C 15 -8.750 2.243 4.151 1.00 1.46 O ATOM 482 CB GLN C 15 -9.821 3.728 1.739 1.00 1.34 C ATOM 483 CG GLN C 15 -8.529 3.970 0.949 1.00 1.42 C ATOM 484 CD GLN C 15 -8.618 3.472 -0.484 1.00 1.47 C ATOM 485 OE1 GLN C 15 -8.720 4.234 -1.432 1.00 1.74 O ATOM 486 NE2 GLN C 15 -8.616 2.177 -0.693 1.00 1.43 N ATOM 0 H GLN C 15 -11.949 3.188 2.550 1.00 1.08 H new ATOM 0 HA GLN C 15 -10.183 1.581 1.344 1.00 1.08 H new ATOM 0 HB2 GLN C 15 -10.655 4.081 1.133 1.00 1.34 H new ATOM 0 HB3 GLN C 15 -9.789 4.351 2.633 1.00 1.34 H new ATOM 0 HG2 GLN C 15 -8.304 5.037 0.946 1.00 1.42 H new ATOM 0 HG3 GLN C 15 -7.701 3.471 1.452 1.00 1.42 H new ATOM 0 HE21 GLN C 15 -8.531 1.534 0.094 1.00 1.43 H new ATOM 0 HE22 GLN C 15 -8.699 1.814 -1.642 1.00 1.43 H new ATOM 495 N GLY C 16 -8.323 0.669 2.594 1.00 0.99 N ATOM 496 CA GLY C 16 -7.069 0.161 3.159 1.00 1.02 C ATOM 497 C GLY C 16 -5.911 1.141 2.977 1.00 1.23 C ATOM 498 O GLY C 16 -5.906 1.967 2.063 1.00 1.49 O ATOM 0 H GLY C 16 -8.631 0.142 1.777 1.00 0.99 H new ATOM 0 HA2 GLY C 16 -7.207 -0.041 4.221 1.00 1.02 H new ATOM 0 HA3 GLY C 16 -6.817 -0.787 2.684 1.00 1.02 H new ATOM 502 N ILE C 17 -4.900 1.050 3.842 1.00 1.25 N ATOM 503 CA ILE C 17 -3.761 1.989 3.848 1.00 1.49 C ATOM 504 C ILE C 17 -2.974 1.899 2.529 1.00 1.46 C ATOM 505 O ILE C 17 -2.760 0.809 2.006 1.00 1.31 O ATOM 506 CB ILE C 17 -2.863 1.761 5.089 1.00 1.65 C ATOM 507 CG1 ILE C 17 -3.672 1.946 6.397 1.00 1.84 C ATOM 508 CG2 ILE C 17 -1.663 2.728 5.062 1.00 1.97 C ATOM 509 CD1 ILE C 17 -2.905 1.575 7.674 1.00 2.56 C ATOM 0 H ILE C 17 -4.841 0.327 4.559 1.00 1.25 H new ATOM 0 HA ILE C 17 -4.147 3.006 3.921 1.00 1.49 H new ATOM 0 HB ILE C 17 -2.492 0.736 5.060 1.00 1.65 H new ATOM 0 HG12 ILE C 17 -3.991 2.986 6.469 1.00 1.84 H new ATOM 0 HG13 ILE C 17 -4.575 1.338 6.340 1.00 1.84 H new ATOM 0 HG21 ILE C 17 -1.039 2.558 5.939 1.00 1.97 H new ATOM 0 HG22 ILE C 17 -1.076 2.554 4.160 1.00 1.97 H new ATOM 0 HG23 ILE C 17 -2.024 3.756 5.067 1.00 1.97 H new ATOM 0 HD11 ILE C 17 -3.545 1.734 8.542 1.00 2.56 H new ATOM 0 HD12 ILE C 17 -2.609 0.527 7.629 1.00 2.56 H new ATOM 0 HD13 ILE C 17 -2.016 2.200 7.759 1.00 2.56 H new ATOM 521 N ALA C 18 -2.534 3.038 1.987 1.00 1.71 N ATOM 522 CA ALA C 18 -1.755 3.097 0.751 1.00 1.82 C ATOM 523 C ALA C 18 -0.408 2.350 0.842 1.00 1.80 C ATOM 524 O ALA C 18 0.139 2.106 1.921 1.00 1.83 O ATOM 525 CB ALA C 18 -1.588 4.569 0.346 1.00 2.15 C ATOM 0 H ALA C 18 -2.711 3.954 2.400 1.00 1.71 H new ATOM 0 HA ALA C 18 -2.302 2.568 -0.030 1.00 1.82 H new ATOM 0 HB1 ALA C 18 -1.008 4.629 -0.575 1.00 2.15 H new ATOM 0 HB2 ALA C 18 -2.569 5.016 0.187 1.00 2.15 H new ATOM 0 HB3 ALA C 18 -1.068 5.107 1.138 1.00 2.15 H new ATOM 531 N GLY C 19 0.135 1.996 -0.323 1.00 1.82 N ATOM 532 CA GLY C 19 1.295 1.125 -0.448 1.00 1.90 C ATOM 533 C GLY C 19 2.540 1.706 0.212 1.00 1.76 C ATOM 534 O GLY C 19 2.986 2.816 -0.086 1.00 1.95 O ATOM 0 H GLY C 19 -0.229 2.315 -1.221 1.00 1.82 H new ATOM 0 HA2 GLY C 19 1.068 0.158 0.001 1.00 1.90 H new ATOM 0 HA3 GLY C 19 1.498 0.946 -1.504 1.00 1.90 H new ATOM 538 N GLN C 20 3.097 0.901 1.107 1.00 1.89 N ATOM 539 CA GLN C 20 4.238 1.226 1.944 1.00 2.20 C ATOM 540 C GLN C 20 5.473 1.545 1.088 1.00 1.89 C ATOM 541 O GLN C 20 5.798 0.800 0.167 1.00 1.95 O ATOM 542 CB GLN C 20 4.447 0.103 2.987 1.00 2.94 C ATOM 543 CG GLN C 20 4.699 -1.346 2.493 1.00 4.51 C ATOM 544 CD GLN C 20 3.549 -2.070 1.762 1.00 5.19 C ATOM 545 OE1 GLN C 20 3.770 -2.907 0.895 1.00 6.10 O ATOM 546 NE2 GLN C 20 2.287 -1.803 2.052 1.00 5.06 N ATOM 0 H GLN C 20 2.746 -0.042 1.275 1.00 1.89 H new ATOM 0 HA GLN C 20 4.050 2.139 2.509 1.00 2.20 H new ATOM 0 HB2 GLN C 20 5.292 0.389 3.613 1.00 2.94 H new ATOM 0 HB3 GLN C 20 3.567 0.083 3.630 1.00 2.94 H new ATOM 0 HG2 GLN C 20 5.560 -1.327 1.825 1.00 4.51 H new ATOM 0 HG3 GLN C 20 4.979 -1.950 3.356 1.00 4.51 H new ATOM 0 HE21 GLN C 20 2.063 -1.112 2.768 1.00 5.06 H new ATOM 0 HE22 GLN C 20 1.537 -2.288 1.560 1.00 5.06 H new ATOM 555 N ARG C 21 6.137 2.677 1.358 1.00 1.79 N ATOM 556 CA ARG C 21 7.268 3.166 0.556 1.00 1.52 C ATOM 557 C ARG C 21 8.325 2.078 0.337 1.00 1.17 C ATOM 558 O ARG C 21 8.800 1.444 1.276 1.00 1.17 O ATOM 559 CB ARG C 21 7.868 4.442 1.177 1.00 1.83 C ATOM 560 CG ARG C 21 8.710 5.324 0.228 1.00 1.90 C ATOM 561 CD ARG C 21 10.046 4.744 -0.255 1.00 1.77 C ATOM 562 NE ARG C 21 10.934 5.773 -0.825 1.00 2.06 N ATOM 563 CZ ARG C 21 12.046 6.260 -0.287 1.00 2.43 C ATOM 564 NH1 ARG C 21 12.451 5.906 0.917 1.00 3.07 N ATOM 565 NH2 ARG C 21 12.779 7.117 -0.967 1.00 3.13 N ATOM 0 H ARG C 21 5.903 3.284 2.144 1.00 1.79 H new ATOM 0 HA ARG C 21 6.888 3.429 -0.431 1.00 1.52 H new ATOM 0 HB2 ARG C 21 7.053 5.046 1.576 1.00 1.83 H new ATOM 0 HB3 ARG C 21 8.493 4.152 2.022 1.00 1.83 H new ATOM 0 HG2 ARG C 21 8.104 5.555 -0.648 1.00 1.90 H new ATOM 0 HG3 ARG C 21 8.913 6.268 0.733 1.00 1.90 H new ATOM 0 HD2 ARG C 21 10.549 4.256 0.579 1.00 1.77 H new ATOM 0 HD3 ARG C 21 9.855 3.977 -1.005 1.00 1.77 H new ATOM 0 HE ARG C 21 10.665 6.153 -1.733 1.00 2.06 H new ATOM 0 HH11 ARG C 21 11.905 5.240 1.463 1.00 3.07 H new ATOM 0 HH12 ARG C 21 13.310 6.298 1.302 1.00 3.07 H new ATOM 0 HH21 ARG C 21 12.492 7.404 -1.903 1.00 3.13 H new ATOM 0 HH22 ARG C 21 13.634 7.494 -0.558 1.00 3.13 H new ATOM 579 N GLY C 22 8.707 1.905 -0.929 1.00 1.03 N ATOM 580 CA GLY C 22 9.648 0.872 -1.371 1.00 0.90 C ATOM 581 C GLY C 22 11.045 1.026 -0.765 1.00 0.92 C ATOM 582 O GLY C 22 11.467 2.130 -0.426 1.00 0.98 O ATOM 0 H GLY C 22 8.365 2.490 -1.692 1.00 1.03 H new ATOM 0 HA2 GLY C 22 9.251 -0.108 -1.107 1.00 0.90 H new ATOM 0 HA3 GLY C 22 9.726 0.902 -2.458 1.00 0.90 H new ATOM 586 N VAL C 23 11.777 -0.082 -0.682 1.00 1.02 N ATOM 587 CA VAL C 23 13.195 -0.127 -0.294 1.00 1.10 C ATOM 588 C VAL C 23 14.035 0.757 -1.236 1.00 0.92 C ATOM 589 O VAL C 23 13.711 0.911 -2.413 1.00 0.83 O ATOM 590 CB VAL C 23 13.732 -1.583 -0.259 1.00 1.30 C ATOM 591 CG1 VAL C 23 15.047 -1.669 0.528 1.00 1.61 C ATOM 592 CG2 VAL C 23 12.733 -2.558 0.400 1.00 1.51 C ATOM 0 H VAL C 23 11.393 -1.004 -0.888 1.00 1.02 H new ATOM 0 HA VAL C 23 13.282 0.269 0.718 1.00 1.10 H new ATOM 0 HB VAL C 23 13.887 -1.867 -1.300 1.00 1.30 H new ATOM 0 HG11 VAL C 23 15.400 -2.700 0.536 1.00 1.61 H new ATOM 0 HG12 VAL C 23 15.796 -1.033 0.056 1.00 1.61 H new ATOM 0 HG13 VAL C 23 14.881 -1.335 1.552 1.00 1.61 H new ATOM 0 HG21 VAL C 23 13.153 -3.564 0.401 1.00 1.51 H new ATOM 0 HG22 VAL C 23 12.541 -2.244 1.426 1.00 1.51 H new ATOM 0 HG23 VAL C 23 11.799 -2.556 -0.161 1.00 1.51 H new ATOM 602 N VAL C 24 15.087 1.366 -0.694 1.00 1.02 N ATOM 603 CA VAL C 24 16.034 2.237 -1.405 1.00 1.01 C ATOM 604 C VAL C 24 17.309 1.452 -1.791 1.00 0.97 C ATOM 605 O VAL C 24 17.340 0.231 -1.627 1.00 1.01 O ATOM 606 CB VAL C 24 16.336 3.499 -0.563 1.00 1.36 C ATOM 607 CG1 VAL C 24 15.055 4.338 -0.387 1.00 2.39 C ATOM 608 CG2 VAL C 24 16.893 3.194 0.839 1.00 2.23 C ATOM 0 H VAL C 24 15.317 1.265 0.295 1.00 1.02 H new ATOM 0 HA VAL C 24 15.584 2.578 -2.337 1.00 1.01 H new ATOM 0 HB VAL C 24 17.102 4.041 -1.117 1.00 1.36 H new ATOM 0 HG11 VAL C 24 15.279 5.224 0.207 1.00 2.39 H new ATOM 0 HG12 VAL C 24 14.682 4.642 -1.365 1.00 2.39 H new ATOM 0 HG13 VAL C 24 14.297 3.742 0.121 1.00 2.39 H new ATOM 0 HG21 VAL C 24 17.079 4.129 1.368 1.00 2.23 H new ATOM 0 HG22 VAL C 24 16.169 2.600 1.397 1.00 2.23 H new ATOM 0 HG23 VAL C 24 17.825 2.637 0.747 1.00 2.23 H new ATOM 618 N GLY C 25 18.364 2.133 -2.261 1.00 1.12 N ATOM 619 CA GLY C 25 19.717 1.568 -2.415 1.00 1.32 C ATOM 620 C GLY C 25 20.410 1.236 -1.083 1.00 1.63 C ATOM 621 O GLY C 25 19.761 1.177 -0.035 1.00 1.90 O ATOM 0 H GLY C 25 18.302 3.109 -2.550 1.00 1.12 H new ATOM 0 HA2 GLY C 25 19.655 0.661 -3.017 1.00 1.32 H new ATOM 0 HA3 GLY C 25 20.335 2.276 -2.968 1.00 1.32 H new ATOM 625 N LEU C 26 21.719 0.951 -1.146 1.00 1.84 N ATOM 626 CA LEU C 26 22.544 0.503 0.005 1.00 2.34 C ATOM 627 C LEU C 26 23.545 1.558 0.518 1.00 2.69 C ATOM 628 O LEU C 26 24.135 2.256 -0.333 1.00 2.76 O ATOM 629 CB LEU C 26 23.299 -0.804 -0.336 1.00 2.58 C ATOM 630 CG LEU C 26 22.519 -1.936 -1.016 1.00 2.68 C ATOM 631 CD1 LEU C 26 23.385 -3.197 -1.025 1.00 3.61 C ATOM 632 CD2 LEU C 26 21.196 -2.281 -0.339 1.00 3.40 C ATOM 0 H LEU C 26 22.252 1.024 -2.012 1.00 1.84 H new ATOM 0 HA LEU C 26 21.834 0.331 0.814 1.00 2.34 H new ATOM 0 HB2 LEU C 26 24.139 -0.545 -0.981 1.00 2.58 H new ATOM 0 HB3 LEU C 26 23.718 -1.198 0.590 1.00 2.58 H new ATOM 0 HG LEU C 26 22.283 -1.580 -2.019 1.00 2.68 H new ATOM 0 HD11 LEU C 26 22.840 -4.009 -1.506 1.00 3.61 H new ATOM 0 HD12 LEU C 26 24.306 -3.002 -1.574 1.00 3.61 H new ATOM 0 HD13 LEU C 26 23.627 -3.480 -0.000 1.00 3.61 H new ATOM 0 HD21 LEU C 26 20.709 -3.090 -0.883 1.00 3.40 H new ATOM 0 HD22 LEU C 26 21.384 -2.595 0.688 1.00 3.40 H new ATOM 0 HD23 LEU C 26 20.549 -1.404 -0.337 1.00 3.40 H new TER 644 LEU C 26