USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 GLN : amide:sc= 0.822 K(o=1.2,f=-0.43) USER MOD Set 1.2: C 15 GLN : amide:sc= 0.422 K(o=1.2,f=-0.43) USER MOD Single : A 15 GLN : amide:sc= -0.768 K(o=-0.77,f=-4.5!) USER MOD Single : B 15 GLN : amide:sc= -0.834 K(o=-0.83,f=-2.4) USER MOD Single : B 20 GLN : amide:sc= 1.89 K(o=1.9,f=-5.5!) USER MOD Single : C 20 GLN : amide:sc= -0.949 K(o=-0.95,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -18.509 -7.421 3.396 1.00 1.63 N ATOM 9 CA PRO A 14 -17.133 -7.403 2.911 1.00 1.48 C ATOM 10 C PRO A 14 -16.371 -6.184 3.442 1.00 1.15 C ATOM 11 O PRO A 14 -16.976 -5.224 3.910 1.00 1.13 O ATOM 12 CB PRO A 14 -17.251 -7.369 1.385 1.00 1.68 C ATOM 13 CG PRO A 14 -18.528 -6.560 1.162 1.00 1.73 C ATOM 14 CD PRO A 14 -19.412 -6.942 2.352 1.00 1.75 C ATOM 0 HA PRO A 14 -16.569 -8.271 3.254 1.00 1.48 H new ATOM 0 HB2 PRO A 14 -16.386 -6.894 0.923 1.00 1.68 H new ATOM 0 HB3 PRO A 14 -17.328 -8.371 0.963 1.00 1.68 H new ATOM 0 HG2 PRO A 14 -18.325 -5.489 1.141 1.00 1.73 H new ATOM 0 HG3 PRO A 14 -19.002 -6.813 0.214 1.00 1.73 H new ATOM 0 HD2 PRO A 14 -19.988 -6.084 2.700 1.00 1.75 H new ATOM 0 HD3 PRO A 14 -20.128 -7.715 2.072 1.00 1.75 H new ATOM 22 N GLN A 15 -15.045 -6.244 3.339 1.00 1.11 N ATOM 23 CA GLN A 15 -14.097 -5.145 3.552 1.00 0.96 C ATOM 24 C GLN A 15 -14.326 -3.932 2.632 1.00 0.85 C ATOM 25 O GLN A 15 -15.047 -4.040 1.643 1.00 1.03 O ATOM 26 CB GLN A 15 -12.662 -5.709 3.474 1.00 1.37 C ATOM 27 CG GLN A 15 -12.217 -6.286 2.114 1.00 1.37 C ATOM 28 CD GLN A 15 -11.743 -5.234 1.112 1.00 2.04 C ATOM 29 OE1 GLN A 15 -10.574 -4.888 1.054 1.00 3.33 O ATOM 30 NE2 GLN A 15 -12.611 -4.671 0.308 1.00 2.58 N ATOM 0 H GLN A 15 -14.572 -7.113 3.090 1.00 1.11 H new ATOM 0 HA GLN A 15 -14.266 -4.735 4.548 1.00 0.96 H new ATOM 0 HB2 GLN A 15 -11.969 -4.914 3.750 1.00 1.37 H new ATOM 0 HB3 GLN A 15 -12.563 -6.493 4.225 1.00 1.37 H new ATOM 0 HG2 GLN A 15 -11.411 -7.001 2.281 1.00 1.37 H new ATOM 0 HG3 GLN A 15 -13.048 -6.839 1.677 1.00 1.37 H new ATOM 0 HE21 GLN A 15 -13.592 -4.948 0.342 1.00 2.58 H new ATOM 0 HE22 GLN A 15 -12.306 -3.956 -0.352 1.00 2.58 H new ATOM 39 N GLY A 16 -13.680 -2.803 2.961 1.00 0.88 N ATOM 40 CA GLY A 16 -13.775 -1.489 2.297 1.00 1.03 C ATOM 41 C GLY A 16 -13.161 -1.404 0.896 1.00 1.29 C ATOM 42 O GLY A 16 -13.613 -2.043 -0.048 1.00 2.23 O ATOM 0 H GLY A 16 -13.034 -2.780 3.750 1.00 0.88 H new ATOM 0 HA2 GLY A 16 -14.827 -1.212 2.229 1.00 1.03 H new ATOM 0 HA3 GLY A 16 -13.290 -0.747 2.931 1.00 1.03 H new ATOM 46 N ILE A 17 -12.151 -0.548 0.724 1.00 0.91 N ATOM 47 CA ILE A 17 -11.458 -0.347 -0.560 1.00 1.10 C ATOM 48 C ILE A 17 -9.985 -0.687 -0.383 1.00 1.08 C ATOM 49 O ILE A 17 -9.396 -0.252 0.604 1.00 1.10 O ATOM 50 CB ILE A 17 -11.597 1.108 -1.069 1.00 1.35 C ATOM 51 CG1 ILE A 17 -13.022 1.681 -0.970 1.00 1.54 C ATOM 52 CG2 ILE A 17 -11.131 1.188 -2.537 1.00 1.84 C ATOM 53 CD1 ILE A 17 -13.344 2.382 0.354 1.00 2.47 C ATOM 0 H ILE A 17 -11.784 0.033 1.478 1.00 0.91 H new ATOM 0 HA ILE A 17 -11.917 -1.000 -1.302 1.00 1.10 H new ATOM 0 HB ILE A 17 -10.971 1.713 -0.414 1.00 1.35 H new ATOM 0 HG12 ILE A 17 -13.171 2.389 -1.785 1.00 1.54 H new ATOM 0 HG13 ILE A 17 -13.735 0.870 -1.118 1.00 1.54 H new ATOM 0 HG21 ILE A 17 -11.229 2.213 -2.895 1.00 1.84 H new ATOM 0 HG22 ILE A 17 -10.088 0.878 -2.605 1.00 1.84 H new ATOM 0 HG23 ILE A 17 -11.746 0.529 -3.150 1.00 1.84 H new ATOM 0 HD11 ILE A 17 -14.369 2.752 0.330 1.00 2.47 H new ATOM 0 HD12 ILE A 17 -13.233 1.675 1.176 1.00 2.47 H new ATOM 0 HD13 ILE A 17 -12.660 3.218 0.499 1.00 2.47 H new ATOM 65 N ALA A 18 -9.382 -1.399 -1.336 1.00 1.16 N ATOM 66 CA ALA A 18 -7.940 -1.604 -1.378 1.00 1.29 C ATOM 67 C ALA A 18 -7.195 -0.257 -1.288 1.00 1.37 C ATOM 68 O ALA A 18 -7.505 0.689 -2.017 1.00 1.90 O ATOM 69 CB ALA A 18 -7.579 -2.390 -2.645 1.00 1.51 C ATOM 0 H ALA A 18 -9.884 -1.849 -2.101 1.00 1.16 H new ATOM 0 HA ALA A 18 -7.623 -2.190 -0.515 1.00 1.29 H new ATOM 0 HB1 ALA A 18 -6.501 -2.546 -2.681 1.00 1.51 H new ATOM 0 HB2 ALA A 18 -8.085 -3.355 -2.631 1.00 1.51 H new ATOM 0 HB3 ALA A 18 -7.894 -1.828 -3.524 1.00 1.51 H new ATOM 75 N GLY A 19 -6.248 -0.183 -0.358 1.00 1.00 N ATOM 76 CA GLY A 19 -5.453 0.998 -0.043 1.00 0.97 C ATOM 77 C GLY A 19 -4.589 1.481 -1.200 1.00 0.95 C ATOM 78 O GLY A 19 -4.247 0.734 -2.119 1.00 1.26 O ATOM 0 H GLY A 19 -6.003 -0.984 0.224 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -6.121 1.804 0.261 1.00 0.97 H new ATOM 0 HA3 GLY A 19 -4.812 0.776 0.810 1.00 0.97 H new ATOM 82 N GLN A 20 -4.247 2.766 -1.138 1.00 0.94 N ATOM 83 CA GLN A 20 -3.570 3.462 -2.229 1.00 0.98 C ATOM 84 C GLN A 20 -2.120 2.988 -2.288 1.00 0.91 C ATOM 85 O GLN A 20 -1.378 3.134 -1.319 1.00 1.01 O ATOM 86 CB GLN A 20 -3.692 4.985 -2.051 1.00 1.07 C ATOM 87 CG GLN A 20 -5.156 5.468 -2.086 1.00 1.16 C ATOM 88 CD GLN A 20 -5.885 5.056 -3.368 1.00 2.38 C ATOM 89 OE1 GLN A 20 -5.321 5.028 -4.450 1.00 3.33 O ATOM 90 NE2 GLN A 20 -7.138 4.666 -3.306 1.00 2.95 N ATOM 0 H GLN A 20 -4.432 3.356 -0.327 1.00 0.94 H new ATOM 0 HA GLN A 20 -4.041 3.227 -3.183 1.00 0.98 H new ATOM 0 HB2 GLN A 20 -3.240 5.274 -1.102 1.00 1.07 H new ATOM 0 HB3 GLN A 20 -3.129 5.486 -2.838 1.00 1.07 H new ATOM 0 HG2 GLN A 20 -5.688 5.064 -1.225 1.00 1.16 H new ATOM 0 HG3 GLN A 20 -5.178 6.554 -1.994 1.00 1.16 H new ATOM 0 HE21 GLN A 20 -7.633 4.679 -2.414 1.00 2.95 H new ATOM 0 HE22 GLN A 20 -7.616 4.350 -4.150 1.00 2.95 H new ATOM 99 N ARG A 21 -1.747 2.343 -3.397 1.00 0.92 N ATOM 100 CA ARG A 21 -0.534 1.529 -3.468 1.00 0.96 C ATOM 101 C ARG A 21 0.734 2.369 -3.278 1.00 0.85 C ATOM 102 O ARG A 21 0.842 3.474 -3.805 1.00 0.97 O ATOM 103 CB ARG A 21 -0.526 0.738 -4.786 1.00 1.32 C ATOM 104 CG ARG A 21 0.354 -0.514 -4.679 1.00 1.71 C ATOM 105 CD ARG A 21 0.217 -1.413 -5.915 1.00 1.97 C ATOM 106 NE ARG A 21 0.144 -2.831 -5.527 1.00 3.07 N ATOM 107 CZ ARG A 21 -0.067 -3.871 -6.319 1.00 3.76 C ATOM 108 NH1 ARG A 21 -0.143 -3.756 -7.628 1.00 3.61 N ATOM 109 NH2 ARG A 21 -0.231 -5.052 -5.766 1.00 5.14 N ATOM 0 H ARG A 21 -2.277 2.371 -4.268 1.00 0.92 H new ATOM 0 HA ARG A 21 -0.538 0.818 -2.642 1.00 0.96 H new ATOM 0 HB2 ARG A 21 -1.544 0.448 -5.045 1.00 1.32 H new ATOM 0 HB3 ARG A 21 -0.161 1.374 -5.592 1.00 1.32 H new ATOM 0 HG2 ARG A 21 1.396 -0.217 -4.559 1.00 1.71 H new ATOM 0 HG3 ARG A 21 0.078 -1.077 -3.787 1.00 1.71 H new ATOM 0 HD2 ARG A 21 -0.678 -1.138 -6.473 1.00 1.97 H new ATOM 0 HD3 ARG A 21 1.067 -1.257 -6.579 1.00 1.97 H new ATOM 0 HE ARG A 21 0.270 -3.036 -4.536 1.00 3.07 H new ATOM 0 HH11 ARG A 21 -0.038 -2.841 -8.067 1.00 3.61 H new ATOM 0 HH12 ARG A 21 -0.307 -4.582 -8.204 1.00 3.61 H new ATOM 0 HH21 ARG A 21 -0.194 -5.150 -4.751 1.00 5.14 H new ATOM 0 HH22 ARG A 21 -0.395 -5.871 -6.351 1.00 5.14 H new ATOM 123 N GLY A 22 1.705 1.814 -2.549 1.00 0.90 N ATOM 124 CA GLY A 22 2.978 2.466 -2.256 1.00 1.05 C ATOM 125 C GLY A 22 3.863 2.564 -3.490 1.00 1.34 C ATOM 126 O GLY A 22 3.717 1.809 -4.452 1.00 1.77 O ATOM 0 H GLY A 22 1.625 0.883 -2.140 1.00 0.90 H new ATOM 0 HA2 GLY A 22 2.792 3.465 -1.863 1.00 1.05 H new ATOM 0 HA3 GLY A 22 3.500 1.909 -1.478 1.00 1.05 H new ATOM 130 N VAL A 23 4.798 3.506 -3.439 1.00 1.36 N ATOM 131 CA VAL A 23 5.665 3.813 -4.596 1.00 1.77 C ATOM 132 C VAL A 23 6.756 2.749 -4.783 1.00 1.81 C ATOM 133 O VAL A 23 7.067 1.998 -3.858 1.00 1.78 O ATOM 134 CB VAL A 23 6.243 5.248 -4.572 1.00 2.13 C ATOM 135 CG1 VAL A 23 5.114 6.290 -4.583 1.00 2.23 C ATOM 136 CG2 VAL A 23 7.170 5.513 -3.380 1.00 2.73 C ATOM 0 H VAL A 23 4.984 4.076 -2.614 1.00 1.36 H new ATOM 0 HA VAL A 23 5.020 3.778 -5.474 1.00 1.77 H new ATOM 0 HB VAL A 23 6.846 5.339 -5.475 1.00 2.13 H new ATOM 0 HG11 VAL A 23 5.543 7.292 -4.566 1.00 2.23 H new ATOM 0 HG12 VAL A 23 4.515 6.168 -5.485 1.00 2.23 H new ATOM 0 HG13 VAL A 23 4.482 6.151 -3.706 1.00 2.23 H new ATOM 0 HG21 VAL A 23 7.539 6.538 -3.427 1.00 2.73 H new ATOM 0 HG22 VAL A 23 6.619 5.368 -2.451 1.00 2.73 H new ATOM 0 HG23 VAL A 23 8.013 4.822 -3.414 1.00 2.73 H new ATOM 146 N VAL A 24 7.337 2.696 -5.986 1.00 1.97 N ATOM 147 CA VAL A 24 8.442 1.794 -6.366 1.00 2.04 C ATOM 148 C VAL A 24 9.627 1.861 -5.394 1.00 2.00 C ATOM 149 O VAL A 24 9.755 2.794 -4.595 1.00 2.05 O ATOM 150 CB VAL A 24 8.931 2.052 -7.815 1.00 2.26 C ATOM 151 CG1 VAL A 24 7.797 1.789 -8.819 1.00 2.61 C ATOM 152 CG2 VAL A 24 9.481 3.476 -8.014 1.00 2.24 C ATOM 0 H VAL A 24 7.044 3.300 -6.754 1.00 1.97 H new ATOM 0 HA VAL A 24 8.026 0.788 -6.313 1.00 2.04 H new ATOM 0 HB VAL A 24 9.752 1.358 -7.994 1.00 2.26 H new ATOM 0 HG11 VAL A 24 8.157 1.975 -9.831 1.00 2.61 H new ATOM 0 HG12 VAL A 24 7.469 0.753 -8.735 1.00 2.61 H new ATOM 0 HG13 VAL A 24 6.960 2.453 -8.604 1.00 2.61 H new ATOM 0 HG21 VAL A 24 9.808 3.599 -9.046 1.00 2.24 H new ATOM 0 HG22 VAL A 24 8.699 4.202 -7.792 1.00 2.24 H new ATOM 0 HG23 VAL A 24 10.326 3.637 -7.344 1.00 2.24 H new ATOM 162 N GLY A 25 10.523 0.875 -5.470 1.00 1.99 N ATOM 163 CA GLY A 25 11.848 0.991 -4.876 1.00 1.92 C ATOM 164 C GLY A 25 12.656 2.089 -5.555 1.00 1.52 C ATOM 165 O GLY A 25 12.815 2.114 -6.775 1.00 2.06 O ATOM 0 H GLY A 25 10.350 -0.014 -5.940 1.00 1.99 H new ATOM 0 HA2 GLY A 25 11.756 1.208 -3.812 1.00 1.92 H new ATOM 0 HA3 GLY A 25 12.374 0.040 -4.963 1.00 1.92 H new ATOM 169 N LEU A 26 13.131 3.028 -4.743 1.00 1.13 N ATOM 170 CA LEU A 26 14.004 4.114 -5.161 1.00 1.32 C ATOM 171 C LEU A 26 15.463 3.647 -5.227 1.00 1.16 C ATOM 172 O LEU A 26 15.773 2.567 -4.721 1.00 0.81 O ATOM 173 CB LEU A 26 13.795 5.292 -4.185 1.00 2.05 C ATOM 174 CG LEU A 26 12.708 6.285 -4.642 1.00 2.27 C ATOM 175 CD1 LEU A 26 11.304 5.672 -4.734 1.00 3.74 C ATOM 176 CD2 LEU A 26 12.679 7.494 -3.696 1.00 3.37 C ATOM 0 H LEU A 26 12.911 3.053 -3.747 1.00 1.13 H new ATOM 0 HA LEU A 26 13.755 4.445 -6.169 1.00 1.32 H new ATOM 0 HB2 LEU A 26 13.527 4.898 -3.205 1.00 2.05 H new ATOM 0 HB3 LEU A 26 14.737 5.827 -4.066 1.00 2.05 H new ATOM 0 HG LEU A 26 12.979 6.589 -5.653 1.00 2.27 H new ATOM 0 HD11 LEU A 26 10.596 6.433 -5.062 1.00 3.74 H new ATOM 0 HD12 LEU A 26 11.312 4.851 -5.451 1.00 3.74 H new ATOM 0 HD13 LEU A 26 11.006 5.296 -3.755 1.00 3.74 H new ATOM 0 HD21 LEU A 26 11.909 8.193 -4.023 1.00 3.37 H new ATOM 0 HD22 LEU A 26 12.458 7.158 -2.683 1.00 3.37 H new ATOM 0 HD23 LEU A 26 13.649 7.990 -3.710 1.00 3.37 H new ATOM 188 N PRO A 27 16.369 4.478 -5.775 1.00 1.77 N ATOM 189 CA PRO A 27 17.767 4.449 -5.385 1.00 2.25 C ATOM 190 C PRO A 27 17.922 4.746 -3.885 1.00 2.67 C ATOM 191 O PRO A 27 16.946 4.699 -3.133 1.00 2.82 O ATOM 192 CB PRO A 27 18.464 5.480 -6.291 1.00 3.31 C ATOM 193 CG PRO A 27 17.360 6.479 -6.609 1.00 3.42 C ATOM 194 CD PRO A 27 16.107 5.610 -6.658 1.00 2.30 C ATOM 0 HA PRO A 27 18.222 3.467 -5.517 1.00 2.25 H new ATOM 0 HB2 PRO A 27 19.303 5.957 -5.784 1.00 3.31 H new ATOM 0 HB3 PRO A 27 18.859 5.017 -7.195 1.00 3.31 H new ATOM 0 HG2 PRO A 27 17.284 7.252 -5.844 1.00 3.42 H new ATOM 0 HG3 PRO A 27 17.536 6.985 -7.558 1.00 3.42 H new ATOM 0 HD2 PRO A 27 15.231 6.169 -6.327 1.00 2.30 H new ATOM 0 HD3 PRO A 27 15.905 5.273 -7.675 1.00 2.30 H new ATOM 202 N GLY A 28 19.147 5.039 -3.448 1.00 3.27 N ATOM 203 CA GLY A 28 19.397 5.748 -2.172 1.00 4.24 C ATOM 204 C GLY A 28 18.421 6.897 -1.865 1.00 5.53 C ATOM 205 O GLY A 28 18.201 7.748 -2.751 1.00 6.09 O ATOM 206 OXT GLY A 28 17.849 6.901 -0.749 1.00 6.19 O ATOM 0 H GLY A 28 19.996 4.797 -3.958 1.00 3.27 H new ATOM 0 HA2 GLY A 28 19.352 5.025 -1.357 1.00 4.24 H new ATOM 0 HA3 GLY A 28 20.411 6.147 -2.188 1.00 4.24 H new ATOM 211 N PRO B 12 -20.073 -2.622 10.473 1.00 2.10 N ATOM 212 CA PRO B 12 -20.009 -2.531 8.996 1.00 1.75 C ATOM 213 C PRO B 12 -19.144 -3.647 8.396 1.00 1.56 C ATOM 214 O PRO B 12 -18.960 -4.666 9.056 1.00 1.82 O ATOM 215 CB PRO B 12 -19.523 -1.100 8.691 1.00 1.78 C ATOM 216 CG PRO B 12 -19.866 -0.287 9.950 1.00 1.93 C ATOM 217 CD PRO B 12 -20.571 -1.290 10.863 1.00 2.10 C ATOM 0 HA PRO B 12 -20.978 -2.692 8.523 1.00 1.75 H new ATOM 0 HB2 PRO B 12 -18.452 -1.082 8.489 1.00 1.78 H new ATOM 0 HB3 PRO B 12 -20.021 -0.693 7.811 1.00 1.78 H new ATOM 0 HG2 PRO B 12 -18.969 0.117 10.420 1.00 1.93 H new ATOM 0 HG3 PRO B 12 -20.511 0.559 9.714 1.00 1.93 H new ATOM 0 HD2 PRO B 12 -20.352 -1.084 11.911 1.00 2.10 H new ATOM 0 HD3 PRO B 12 -21.653 -1.229 10.746 1.00 2.10 H new ATOM 225 N GLY B 13 -18.590 -3.457 7.194 1.00 1.26 N ATOM 226 CA GLY B 13 -17.347 -4.129 6.803 1.00 0.96 C ATOM 227 C GLY B 13 -16.146 -3.627 7.626 1.00 0.96 C ATOM 228 O GLY B 13 -16.226 -2.537 8.201 1.00 1.25 O ATOM 0 H GLY B 13 -18.981 -2.846 6.477 1.00 1.26 H new ATOM 0 HA2 GLY B 13 -17.457 -5.205 6.938 1.00 0.96 H new ATOM 0 HA3 GLY B 13 -17.159 -3.958 5.743 1.00 0.96 H new ATOM 232 N PRO B 14 -15.038 -4.384 7.664 1.00 0.97 N ATOM 233 CA PRO B 14 -13.741 -3.917 8.141 1.00 1.31 C ATOM 234 C PRO B 14 -13.070 -3.018 7.092 1.00 1.39 C ATOM 235 O PRO B 14 -13.444 -3.029 5.921 1.00 2.47 O ATOM 236 CB PRO B 14 -12.933 -5.197 8.379 1.00 1.55 C ATOM 237 CG PRO B 14 -13.463 -6.131 7.292 1.00 1.27 C ATOM 238 CD PRO B 14 -14.946 -5.759 7.206 1.00 1.01 C ATOM 0 HA PRO B 14 -13.820 -3.314 9.045 1.00 1.31 H new ATOM 0 HB2 PRO B 14 -11.861 -5.025 8.279 1.00 1.55 H new ATOM 0 HB3 PRO B 14 -13.099 -5.601 9.378 1.00 1.55 H new ATOM 0 HG2 PRO B 14 -12.952 -5.974 6.342 1.00 1.27 H new ATOM 0 HG3 PRO B 14 -13.325 -7.179 7.559 1.00 1.27 H new ATOM 0 HD2 PRO B 14 -15.315 -5.856 6.185 1.00 1.01 H new ATOM 0 HD3 PRO B 14 -15.551 -6.419 7.827 1.00 1.01 H new ATOM 246 N GLN B 15 -12.054 -2.256 7.508 1.00 1.15 N ATOM 247 CA GLN B 15 -11.171 -1.480 6.624 1.00 1.11 C ATOM 248 C GLN B 15 -10.543 -2.360 5.528 1.00 0.96 C ATOM 249 O GLN B 15 -10.135 -3.487 5.804 1.00 1.53 O ATOM 250 CB GLN B 15 -10.125 -0.770 7.509 1.00 1.53 C ATOM 251 CG GLN B 15 -8.959 -0.083 6.761 1.00 1.98 C ATOM 252 CD GLN B 15 -7.654 -0.895 6.686 1.00 3.20 C ATOM 253 OE1 GLN B 15 -6.572 -0.342 6.540 1.00 4.27 O ATOM 254 NE2 GLN B 15 -7.664 -2.207 6.782 1.00 4.09 N ATOM 0 H GLN B 15 -11.814 -2.157 8.495 1.00 1.15 H new ATOM 0 HA GLN B 15 -11.742 -0.728 6.080 1.00 1.11 H new ATOM 0 HB2 GLN B 15 -10.637 -0.019 8.111 1.00 1.53 H new ATOM 0 HB3 GLN B 15 -9.706 -1.501 8.200 1.00 1.53 H new ATOM 0 HG2 GLN B 15 -9.285 0.144 5.746 1.00 1.98 H new ATOM 0 HG3 GLN B 15 -8.747 0.869 7.248 1.00 1.98 H new ATOM 0 HE21 GLN B 15 -8.547 -2.703 6.904 1.00 4.09 H new ATOM 0 HE22 GLN B 15 -6.789 -2.729 6.734 1.00 4.09 H new ATOM 263 N GLY B 16 -10.441 -1.832 4.299 1.00 0.93 N ATOM 264 CA GLY B 16 -9.976 -2.572 3.120 1.00 0.98 C ATOM 265 C GLY B 16 -8.486 -2.913 3.135 1.00 1.16 C ATOM 266 O GLY B 16 -7.708 -2.316 3.872 1.00 1.42 O ATOM 0 H GLY B 16 -10.684 -0.863 4.095 1.00 0.93 H new ATOM 0 HA2 GLY B 16 -10.547 -3.497 3.038 1.00 0.98 H new ATOM 0 HA3 GLY B 16 -10.193 -1.984 2.228 1.00 0.98 H new ATOM 270 N ILE B 17 -8.068 -3.882 2.315 1.00 1.19 N ATOM 271 CA ILE B 17 -6.668 -4.363 2.306 1.00 1.30 C ATOM 272 C ILE B 17 -5.696 -3.229 1.943 1.00 1.36 C ATOM 273 O ILE B 17 -5.783 -2.660 0.859 1.00 1.60 O ATOM 274 CB ILE B 17 -6.493 -5.576 1.364 1.00 1.44 C ATOM 275 CG1 ILE B 17 -7.499 -6.723 1.627 1.00 1.82 C ATOM 276 CG2 ILE B 17 -5.051 -6.113 1.435 1.00 1.96 C ATOM 277 CD1 ILE B 17 -7.542 -7.251 3.069 1.00 2.90 C ATOM 0 H ILE B 17 -8.675 -4.354 1.645 1.00 1.19 H new ATOM 0 HA ILE B 17 -6.427 -4.697 3.315 1.00 1.30 H new ATOM 0 HB ILE B 17 -6.703 -5.206 0.361 1.00 1.44 H new ATOM 0 HG12 ILE B 17 -8.496 -6.377 1.356 1.00 1.82 H new ATOM 0 HG13 ILE B 17 -7.258 -7.553 0.962 1.00 1.82 H new ATOM 0 HG21 ILE B 17 -4.947 -6.967 0.765 1.00 1.96 H new ATOM 0 HG22 ILE B 17 -4.356 -5.329 1.134 1.00 1.96 H new ATOM 0 HG23 ILE B 17 -4.828 -6.424 2.456 1.00 1.96 H new ATOM 0 HD11 ILE B 17 -8.279 -8.051 3.142 1.00 2.90 H new ATOM 0 HD12 ILE B 17 -6.560 -7.636 3.345 1.00 2.90 H new ATOM 0 HD13 ILE B 17 -7.818 -6.441 3.745 1.00 2.90 H new ATOM 289 N ALA B 18 -4.768 -2.894 2.842 1.00 1.34 N ATOM 290 CA ALA B 18 -3.877 -1.737 2.724 1.00 1.41 C ATOM 291 C ALA B 18 -2.925 -1.784 1.511 1.00 1.31 C ATOM 292 O ALA B 18 -2.563 -2.852 1.011 1.00 1.33 O ATOM 293 CB ALA B 18 -3.107 -1.586 4.044 1.00 1.59 C ATOM 0 H ALA B 18 -4.611 -3.433 3.694 1.00 1.34 H new ATOM 0 HA ALA B 18 -4.497 -0.860 2.537 1.00 1.41 H new ATOM 0 HB1 ALA B 18 -2.437 -0.729 3.978 1.00 1.59 H new ATOM 0 HB2 ALA B 18 -3.812 -1.433 4.861 1.00 1.59 H new ATOM 0 HB3 ALA B 18 -2.525 -2.488 4.231 1.00 1.59 H new ATOM 299 N GLY B 19 -2.495 -0.601 1.070 1.00 1.28 N ATOM 300 CA GLY B 19 -1.599 -0.373 -0.063 1.00 1.31 C ATOM 301 C GLY B 19 -0.184 -0.861 0.239 1.00 1.29 C ATOM 302 O GLY B 19 0.346 -0.649 1.325 1.00 1.62 O ATOM 0 H GLY B 19 -2.778 0.270 1.518 1.00 1.28 H new ATOM 0 HA2 GLY B 19 -1.984 -0.889 -0.943 1.00 1.31 H new ATOM 0 HA3 GLY B 19 -1.576 0.690 -0.302 1.00 1.31 H new ATOM 306 N GLN B 20 0.442 -1.535 -0.724 1.00 1.15 N ATOM 307 CA GLN B 20 1.732 -2.203 -0.531 1.00 1.20 C ATOM 308 C GLN B 20 2.843 -1.414 -1.227 1.00 0.96 C ATOM 309 O GLN B 20 2.612 -0.875 -2.306 1.00 1.12 O ATOM 310 CB GLN B 20 1.697 -3.649 -1.066 1.00 1.68 C ATOM 311 CG GLN B 20 0.380 -4.418 -0.819 1.00 2.68 C ATOM 312 CD GLN B 20 -0.685 -4.138 -1.887 1.00 2.64 C ATOM 313 OE1 GLN B 20 -0.450 -4.272 -3.081 1.00 2.86 O ATOM 314 NE2 GLN B 20 -1.873 -3.700 -1.540 1.00 3.20 N ATOM 0 H GLN B 20 0.067 -1.635 -1.667 1.00 1.15 H new ATOM 0 HA GLN B 20 1.935 -2.242 0.539 1.00 1.20 H new ATOM 0 HB2 GLN B 20 1.888 -3.626 -2.139 1.00 1.68 H new ATOM 0 HB3 GLN B 20 2.514 -4.207 -0.609 1.00 1.68 H new ATOM 0 HG2 GLN B 20 0.589 -5.487 -0.793 1.00 2.68 H new ATOM 0 HG3 GLN B 20 -0.015 -4.147 0.160 1.00 2.68 H new ATOM 0 HE21 GLN B 20 -2.103 -3.577 -0.554 1.00 3.20 H new ATOM 0 HE22 GLN B 20 -2.566 -3.483 -2.256 1.00 3.20 H new ATOM 323 N ARG B 21 4.038 -1.368 -0.626 1.00 0.98 N ATOM 324 CA ARG B 21 5.234 -0.729 -1.202 1.00 0.91 C ATOM 325 C ARG B 21 5.836 -1.526 -2.378 1.00 1.25 C ATOM 326 O ARG B 21 5.661 -2.740 -2.475 1.00 1.60 O ATOM 327 CB ARG B 21 6.268 -0.462 -0.092 1.00 1.18 C ATOM 328 CG ARG B 21 7.008 -1.735 0.352 1.00 1.53 C ATOM 329 CD ARG B 21 7.802 -1.566 1.654 1.00 1.61 C ATOM 330 NE ARG B 21 8.313 -2.876 2.106 1.00 2.58 N ATOM 331 CZ ARG B 21 8.951 -3.155 3.240 1.00 3.29 C ATOM 332 NH1 ARG B 21 9.288 -2.226 4.112 1.00 3.63 N ATOM 333 NH2 ARG B 21 9.258 -4.404 3.524 1.00 4.41 N ATOM 0 H ARG B 21 4.207 -1.781 0.291 1.00 0.98 H new ATOM 0 HA ARG B 21 4.927 0.225 -1.631 1.00 0.91 H new ATOM 0 HB2 ARG B 21 6.994 0.270 -0.446 1.00 1.18 H new ATOM 0 HB3 ARG B 21 5.765 -0.021 0.768 1.00 1.18 H new ATOM 0 HG2 ARG B 21 6.284 -2.539 0.481 1.00 1.53 H new ATOM 0 HG3 ARG B 21 7.689 -2.044 -0.441 1.00 1.53 H new ATOM 0 HD2 ARG B 21 8.632 -0.877 1.497 1.00 1.61 H new ATOM 0 HD3 ARG B 21 7.166 -1.129 2.424 1.00 1.61 H new ATOM 0 HE ARG B 21 8.158 -3.661 1.473 1.00 2.58 H new ATOM 0 HH11 ARG B 21 9.060 -1.249 3.930 1.00 3.63 H new ATOM 0 HH12 ARG B 21 9.777 -2.484 4.969 1.00 3.63 H new ATOM 0 HH21 ARG B 21 9.007 -5.151 2.876 1.00 4.41 H new ATOM 0 HH22 ARG B 21 9.747 -4.624 4.392 1.00 4.41 H new ATOM 347 N GLY B 22 6.597 -0.840 -3.236 1.00 1.63 N ATOM 348 CA GLY B 22 7.094 -1.349 -4.526 1.00 2.20 C ATOM 349 C GLY B 22 8.568 -1.786 -4.585 1.00 2.08 C ATOM 350 O GLY B 22 9.284 -1.837 -3.581 1.00 2.27 O ATOM 0 H GLY B 22 6.896 0.117 -3.049 1.00 1.63 H new ATOM 0 HA2 GLY B 22 6.477 -2.200 -4.814 1.00 2.20 H new ATOM 0 HA3 GLY B 22 6.940 -0.574 -5.277 1.00 2.20 H new ATOM 354 N VAL B 23 9.006 -2.141 -5.797 1.00 2.28 N ATOM 355 CA VAL B 23 10.175 -3.010 -6.035 1.00 2.41 C ATOM 356 C VAL B 23 11.467 -2.234 -6.316 1.00 2.06 C ATOM 357 O VAL B 23 11.456 -1.268 -7.067 1.00 2.44 O ATOM 358 CB VAL B 23 9.888 -4.027 -7.170 1.00 3.35 C ATOM 359 CG1 VAL B 23 11.070 -4.979 -7.423 1.00 4.11 C ATOM 360 CG2 VAL B 23 8.646 -4.876 -6.839 1.00 4.49 C ATOM 0 H VAL B 23 8.555 -1.830 -6.657 1.00 2.28 H new ATOM 0 HA VAL B 23 10.341 -3.552 -5.104 1.00 2.41 H new ATOM 0 HB VAL B 23 9.719 -3.436 -8.070 1.00 3.35 H new ATOM 0 HG11 VAL B 23 10.815 -5.670 -8.227 1.00 4.11 H new ATOM 0 HG12 VAL B 23 11.949 -4.400 -7.707 1.00 4.11 H new ATOM 0 HG13 VAL B 23 11.284 -5.543 -6.515 1.00 4.11 H new ATOM 0 HG21 VAL B 23 8.462 -5.583 -7.648 1.00 4.49 H new ATOM 0 HG22 VAL B 23 8.816 -5.422 -5.911 1.00 4.49 H new ATOM 0 HG23 VAL B 23 7.780 -4.224 -6.723 1.00 4.49 H new ATOM 370 N VAL B 24 12.542 -2.706 -5.673 1.00 1.83 N ATOM 371 CA VAL B 24 13.903 -2.155 -5.518 1.00 1.74 C ATOM 372 C VAL B 24 14.489 -1.319 -6.666 1.00 1.38 C ATOM 373 O VAL B 24 14.304 -1.632 -7.840 1.00 1.47 O ATOM 374 CB VAL B 24 14.876 -3.296 -5.124 1.00 2.35 C ATOM 375 CG1 VAL B 24 15.176 -4.280 -6.267 1.00 4.33 C ATOM 376 CG2 VAL B 24 16.184 -2.779 -4.507 1.00 3.15 C ATOM 0 H VAL B 24 12.473 -3.599 -5.185 1.00 1.83 H new ATOM 0 HA VAL B 24 13.788 -1.411 -4.730 1.00 1.74 H new ATOM 0 HB VAL B 24 14.337 -3.853 -4.358 1.00 2.35 H new ATOM 0 HG11 VAL B 24 15.863 -5.049 -5.914 1.00 4.33 H new ATOM 0 HG12 VAL B 24 14.248 -4.747 -6.598 1.00 4.33 H new ATOM 0 HG13 VAL B 24 15.629 -3.743 -7.100 1.00 4.33 H new ATOM 0 HG21 VAL B 24 16.824 -3.623 -4.252 1.00 3.15 H new ATOM 0 HG22 VAL B 24 16.697 -2.139 -5.225 1.00 3.15 H new ATOM 0 HG23 VAL B 24 15.960 -2.208 -3.606 1.00 3.15 H new ATOM 386 N GLY B 25 15.247 -0.280 -6.283 1.00 1.33 N ATOM 387 CA GLY B 25 16.083 0.522 -7.176 1.00 1.57 C ATOM 388 C GLY B 25 17.551 0.099 -7.128 1.00 1.88 C ATOM 389 O GLY B 25 17.874 -1.010 -7.546 1.00 2.45 O ATOM 0 H GLY B 25 15.293 0.031 -5.313 1.00 1.33 H new ATOM 0 HA2 GLY B 25 15.713 0.430 -8.197 1.00 1.57 H new ATOM 0 HA3 GLY B 25 16.001 1.574 -6.901 1.00 1.57 H new ATOM 393 N LEU B 26 18.450 1.006 -6.724 1.00 1.95 N ATOM 394 CA LEU B 26 19.845 1.014 -7.196 1.00 2.67 C ATOM 395 C LEU B 26 20.807 1.957 -6.426 1.00 2.74 C ATOM 396 O LEU B 26 20.371 2.978 -5.882 1.00 2.72 O ATOM 397 CB LEU B 26 19.843 1.355 -8.709 1.00 3.63 C ATOM 398 CG LEU B 26 19.185 2.721 -9.041 1.00 4.17 C ATOM 399 CD1 LEU B 26 20.218 3.796 -9.398 1.00 5.91 C ATOM 400 CD2 LEU B 26 18.161 2.601 -10.176 1.00 3.63 C ATOM 0 H LEU B 26 18.234 1.753 -6.064 1.00 1.95 H new ATOM 0 HA LEU B 26 20.243 0.018 -7.004 1.00 2.67 H new ATOM 0 HB2 LEU B 26 20.871 1.359 -9.073 1.00 3.63 H new ATOM 0 HB3 LEU B 26 19.317 0.568 -9.249 1.00 3.63 H new ATOM 0 HG LEU B 26 18.670 3.029 -8.131 1.00 4.17 H new ATOM 0 HD11 LEU B 26 19.706 4.732 -9.622 1.00 5.91 H new ATOM 0 HD12 LEU B 26 20.894 3.944 -8.556 1.00 5.91 H new ATOM 0 HD13 LEU B 26 20.789 3.477 -10.270 1.00 5.91 H new ATOM 0 HD21 LEU B 26 17.724 3.579 -10.377 1.00 3.63 H new ATOM 0 HD22 LEU B 26 18.656 2.233 -11.075 1.00 3.63 H new ATOM 0 HD23 LEU B 26 17.374 1.905 -9.884 1.00 3.63 H new ATOM 412 N PRO B 27 22.114 1.642 -6.406 1.00 3.07 N ATOM 413 CA PRO B 27 23.186 2.628 -6.255 1.00 3.56 C ATOM 414 C PRO B 27 23.522 3.318 -7.596 1.00 4.48 C ATOM 415 O PRO B 27 23.236 2.721 -8.661 1.00 4.65 O ATOM 416 CB PRO B 27 24.366 1.808 -5.733 1.00 3.52 C ATOM 417 CG PRO B 27 24.220 0.494 -6.500 1.00 3.71 C ATOM 418 CD PRO B 27 22.705 0.336 -6.674 1.00 3.30 C ATOM 0 HA PRO B 27 22.912 3.442 -5.584 1.00 3.56 H new ATOM 0 HB2 PRO B 27 25.320 2.294 -5.938 1.00 3.52 H new ATOM 0 HB3 PRO B 27 24.310 1.657 -4.655 1.00 3.52 H new ATOM 0 HG2 PRO B 27 24.731 0.534 -7.462 1.00 3.71 H new ATOM 0 HG3 PRO B 27 24.648 -0.342 -5.946 1.00 3.71 H new ATOM 0 HD2 PRO B 27 22.464 0.002 -7.683 1.00 3.30 H new ATOM 0 HD3 PRO B 27 22.313 -0.414 -5.988 1.00 3.30 H new ATOM 427 N PRO C 11 -23.141 -0.571 4.679 1.00 1.96 N ATOM 428 CA PRO C 11 -21.882 -0.312 3.933 1.00 1.79 C ATOM 429 C PRO C 11 -20.786 -1.323 4.326 1.00 1.56 C ATOM 430 O PRO C 11 -20.913 -1.954 5.388 1.00 1.53 O ATOM 431 CB PRO C 11 -21.457 1.138 4.234 1.00 1.90 C ATOM 432 CG PRO C 11 -22.224 1.501 5.506 1.00 2.06 C ATOM 433 CD PRO C 11 -23.515 0.712 5.312 1.00 2.13 C ATOM 0 HA PRO C 11 -22.039 -0.437 2.862 1.00 1.79 H new ATOM 0 HB2 PRO C 11 -20.380 1.214 4.384 1.00 1.90 H new ATOM 0 HB3 PRO C 11 -21.712 1.806 3.411 1.00 1.90 H new ATOM 0 HG2 PRO C 11 -21.690 1.201 6.408 1.00 2.06 H new ATOM 0 HG3 PRO C 11 -22.405 2.573 5.585 1.00 2.06 H new ATOM 0 HD2 PRO C 11 -24.011 0.541 6.267 1.00 2.13 H new ATOM 0 HD3 PRO C 11 -24.214 1.264 4.684 1.00 2.13 H new ATOM 443 N PRO C 12 -19.724 -1.463 3.509 1.00 1.48 N ATOM 444 CA PRO C 12 -18.496 -2.149 3.891 1.00 1.36 C ATOM 445 C PRO C 12 -17.725 -1.295 4.920 1.00 1.26 C ATOM 446 O PRO C 12 -18.349 -0.586 5.713 1.00 1.37 O ATOM 447 CB PRO C 12 -17.768 -2.385 2.563 1.00 1.46 C ATOM 448 CG PRO C 12 -18.171 -1.194 1.705 1.00 1.61 C ATOM 449 CD PRO C 12 -19.597 -0.898 2.169 1.00 1.60 C ATOM 0 HA PRO C 12 -18.641 -3.103 4.398 1.00 1.36 H new ATOM 0 HB2 PRO C 12 -16.688 -2.429 2.702 1.00 1.46 H new ATOM 0 HB3 PRO C 12 -18.069 -3.327 2.105 1.00 1.46 H new ATOM 0 HG2 PRO C 12 -17.511 -0.341 1.863 1.00 1.61 H new ATOM 0 HG3 PRO C 12 -18.134 -1.432 0.642 1.00 1.61 H new ATOM 0 HD2 PRO C 12 -19.786 0.175 2.181 1.00 1.60 H new ATOM 0 HD3 PRO C 12 -20.325 -1.342 1.490 1.00 1.60 H new ATOM 457 N GLY C 13 -16.392 -1.379 4.953 1.00 1.17 N ATOM 458 CA GLY C 13 -15.541 -0.502 5.767 1.00 1.21 C ATOM 459 C GLY C 13 -14.930 0.647 4.956 1.00 1.03 C ATOM 460 O GLY C 13 -15.282 0.833 3.790 1.00 1.11 O ATOM 0 H GLY C 13 -15.867 -2.064 4.410 1.00 1.17 H new ATOM 0 HA2 GLY C 13 -16.130 -0.090 6.587 1.00 1.21 H new ATOM 0 HA3 GLY C 13 -14.741 -1.092 6.214 1.00 1.21 H new ATOM 464 N PRO C 14 -14.017 1.427 5.559 1.00 1.03 N ATOM 465 CA PRO C 14 -13.312 2.503 4.878 1.00 1.18 C ATOM 466 C PRO C 14 -12.177 1.980 3.986 1.00 1.24 C ATOM 467 O PRO C 14 -11.755 0.826 4.082 1.00 2.36 O ATOM 468 CB PRO C 14 -12.770 3.393 6.004 1.00 1.52 C ATOM 469 CG PRO C 14 -12.492 2.389 7.118 1.00 1.45 C ATOM 470 CD PRO C 14 -13.645 1.394 6.969 1.00 1.20 C ATOM 0 HA PRO C 14 -13.973 3.046 4.203 1.00 1.18 H new ATOM 0 HB2 PRO C 14 -11.867 3.924 5.702 1.00 1.52 H new ATOM 0 HB3 PRO C 14 -13.496 4.147 6.310 1.00 1.52 H new ATOM 0 HG2 PRO C 14 -11.522 1.906 6.996 1.00 1.45 H new ATOM 0 HG3 PRO C 14 -12.490 2.863 8.099 1.00 1.45 H new ATOM 0 HD2 PRO C 14 -13.338 0.392 7.269 1.00 1.20 H new ATOM 0 HD3 PRO C 14 -14.487 1.673 7.602 1.00 1.20 H new ATOM 478 N GLN C 15 -11.668 2.882 3.147 1.00 0.92 N ATOM 479 CA GLN C 15 -10.379 2.842 2.472 1.00 0.83 C ATOM 480 C GLN C 15 -9.264 2.251 3.343 1.00 0.85 C ATOM 481 O GLN C 15 -8.998 2.729 4.445 1.00 1.39 O ATOM 482 CB GLN C 15 -10.050 4.298 2.070 1.00 0.98 C ATOM 483 CG GLN C 15 -8.718 4.516 1.338 1.00 0.97 C ATOM 484 CD GLN C 15 -8.714 3.937 -0.063 1.00 1.01 C ATOM 485 OE1 GLN C 15 -8.860 4.631 -1.053 1.00 1.33 O ATOM 486 NE2 GLN C 15 -8.567 2.644 -0.202 1.00 0.93 N ATOM 0 H GLN C 15 -12.191 3.724 2.906 1.00 0.92 H new ATOM 0 HA GLN C 15 -10.440 2.185 1.604 1.00 0.83 H new ATOM 0 HB2 GLN C 15 -10.855 4.668 1.434 1.00 0.98 H new ATOM 0 HB3 GLN C 15 -10.049 4.910 2.972 1.00 0.98 H new ATOM 0 HG2 GLN C 15 -8.509 5.584 1.285 1.00 0.97 H new ATOM 0 HG3 GLN C 15 -7.913 4.062 1.916 1.00 0.97 H new ATOM 0 HE21 GLN C 15 -8.444 2.053 0.620 1.00 0.93 H new ATOM 0 HE22 GLN C 15 -8.575 2.227 -1.133 1.00 0.93 H new ATOM 495 N GLY C 16 -8.574 1.251 2.792 1.00 0.73 N ATOM 496 CA GLY C 16 -7.331 0.708 3.338 1.00 0.79 C ATOM 497 C GLY C 16 -6.204 1.737 3.376 1.00 0.87 C ATOM 498 O GLY C 16 -6.109 2.596 2.499 1.00 1.01 O ATOM 0 H GLY C 16 -8.871 0.786 1.934 1.00 0.73 H new ATOM 0 HA2 GLY C 16 -7.513 0.338 4.347 1.00 0.79 H new ATOM 0 HA3 GLY C 16 -7.018 -0.146 2.737 1.00 0.79 H new ATOM 502 N ILE C 17 -5.316 1.639 4.367 1.00 0.96 N ATOM 503 CA ILE C 17 -4.189 2.582 4.536 1.00 1.11 C ATOM 504 C ILE C 17 -3.287 2.616 3.287 1.00 1.00 C ATOM 505 O ILE C 17 -3.141 1.609 2.603 1.00 0.96 O ATOM 506 CB ILE C 17 -3.413 2.256 5.838 1.00 1.30 C ATOM 507 CG1 ILE C 17 -4.284 2.386 7.111 1.00 1.54 C ATOM 508 CG2 ILE C 17 -2.150 3.122 5.986 1.00 1.44 C ATOM 509 CD1 ILE C 17 -4.887 3.774 7.374 1.00 3.35 C ATOM 0 H ILE C 17 -5.350 0.908 5.078 1.00 0.96 H new ATOM 0 HA ILE C 17 -4.585 3.592 4.640 1.00 1.11 H new ATOM 0 HB ILE C 17 -3.118 1.211 5.742 1.00 1.30 H new ATOM 0 HG12 ILE C 17 -5.098 1.664 7.046 1.00 1.54 H new ATOM 0 HG13 ILE C 17 -3.678 2.106 7.972 1.00 1.54 H new ATOM 0 HG21 ILE C 17 -1.636 2.861 6.911 1.00 1.44 H new ATOM 0 HG22 ILE C 17 -1.486 2.945 5.140 1.00 1.44 H new ATOM 0 HG23 ILE C 17 -2.432 4.175 6.012 1.00 1.44 H new ATOM 0 HD11 ILE C 17 -5.477 3.747 8.290 1.00 3.35 H new ATOM 0 HD12 ILE C 17 -4.085 4.505 7.480 1.00 3.35 H new ATOM 0 HD13 ILE C 17 -5.528 4.057 6.539 1.00 3.35 H new ATOM 521 N ALA C 18 -2.690 3.767 2.964 1.00 1.05 N ATOM 522 CA ALA C 18 -1.789 3.920 1.818 1.00 1.01 C ATOM 523 C ALA C 18 -0.422 3.241 2.038 1.00 0.96 C ATOM 524 O ALA C 18 0.023 3.069 3.176 1.00 1.01 O ATOM 525 CB ALA C 18 -1.642 5.416 1.504 1.00 1.20 C ATOM 0 H ALA C 18 -2.820 4.627 3.496 1.00 1.05 H new ATOM 0 HA ALA C 18 -2.227 3.409 0.961 1.00 1.01 H new ATOM 0 HB1 ALA C 18 -0.974 5.545 0.653 1.00 1.20 H new ATOM 0 HB2 ALA C 18 -2.619 5.835 1.265 1.00 1.20 H new ATOM 0 HB3 ALA C 18 -1.228 5.931 2.371 1.00 1.20 H new ATOM 531 N GLY C 19 0.271 2.903 0.945 1.00 0.93 N ATOM 532 CA GLY C 19 1.564 2.227 0.974 1.00 0.92 C ATOM 533 C GLY C 19 2.725 3.213 0.965 1.00 0.91 C ATOM 534 O GLY C 19 2.631 4.334 0.469 1.00 1.09 O ATOM 0 H GLY C 19 -0.061 3.097 0.000 1.00 0.93 H new ATOM 0 HA2 GLY C 19 1.626 1.602 1.865 1.00 0.92 H new ATOM 0 HA3 GLY C 19 1.645 1.564 0.113 1.00 0.92 H new ATOM 538 N GLN C 20 3.850 2.778 1.516 1.00 0.93 N ATOM 539 CA GLN C 20 5.047 3.599 1.682 1.00 1.03 C ATOM 540 C GLN C 20 6.001 3.454 0.477 1.00 0.92 C ATOM 541 O GLN C 20 5.698 2.798 -0.521 1.00 0.91 O ATOM 542 CB GLN C 20 5.729 3.236 3.025 1.00 1.30 C ATOM 543 CG GLN C 20 4.877 3.495 4.290 1.00 1.81 C ATOM 544 CD GLN C 20 3.661 2.576 4.420 1.00 2.26 C ATOM 545 OE1 GLN C 20 3.708 1.412 4.053 1.00 2.92 O ATOM 546 NE2 GLN C 20 2.521 3.082 4.839 1.00 2.69 N ATOM 0 H GLN C 20 3.961 1.827 1.868 1.00 0.93 H new ATOM 0 HA GLN C 20 4.765 4.651 1.714 1.00 1.03 H new ATOM 0 HB2 GLN C 20 6.003 2.181 3.001 1.00 1.30 H new ATOM 0 HB3 GLN C 20 6.656 3.804 3.108 1.00 1.30 H new ATOM 0 HG2 GLN C 20 5.507 3.374 5.171 1.00 1.81 H new ATOM 0 HG3 GLN C 20 4.538 4.531 4.281 1.00 1.81 H new ATOM 0 HE21 GLN C 20 2.477 4.054 5.147 1.00 2.69 H new ATOM 0 HE22 GLN C 20 1.682 2.503 4.856 1.00 2.69 H new ATOM 555 N ARG C 21 7.182 4.068 0.582 1.00 1.07 N ATOM 556 CA ARG C 21 8.317 3.879 -0.330 1.00 1.12 C ATOM 557 C ARG C 21 8.769 2.414 -0.375 1.00 1.00 C ATOM 558 O ARG C 21 8.824 1.729 0.649 1.00 1.09 O ATOM 559 CB ARG C 21 9.430 4.883 0.041 1.00 1.44 C ATOM 560 CG ARG C 21 10.832 4.630 -0.558 1.00 2.13 C ATOM 561 CD ARG C 21 11.888 5.666 -0.116 1.00 1.76 C ATOM 562 NE ARG C 21 13.237 5.332 -0.621 1.00 2.87 N ATOM 563 CZ ARG C 21 14.376 6.003 -0.438 1.00 3.36 C ATOM 564 NH1 ARG C 21 14.485 7.106 0.265 1.00 3.46 N ATOM 565 NH2 ARG C 21 15.482 5.570 -0.979 1.00 4.65 N ATOM 0 H ARG C 21 7.383 4.733 1.329 1.00 1.07 H new ATOM 0 HA ARG C 21 8.018 4.096 -1.356 1.00 1.12 H new ATOM 0 HB2 ARG C 21 9.105 5.877 -0.266 1.00 1.44 H new ATOM 0 HB3 ARG C 21 9.524 4.899 1.127 1.00 1.44 H new ATOM 0 HG2 ARG C 21 11.168 3.634 -0.268 1.00 2.13 H new ATOM 0 HG3 ARG C 21 10.760 4.638 -1.646 1.00 2.13 H new ATOM 0 HD2 ARG C 21 11.600 6.654 -0.477 1.00 1.76 H new ATOM 0 HD3 ARG C 21 11.911 5.718 0.972 1.00 1.76 H new ATOM 0 HE ARG C 21 13.306 4.481 -1.180 1.00 2.87 H new ATOM 0 HH11 ARG C 21 13.663 7.506 0.717 1.00 3.46 H new ATOM 0 HH12 ARG C 21 15.392 7.563 0.360 1.00 3.46 H new ATOM 0 HH21 ARG C 21 15.476 4.719 -1.541 1.00 4.65 H new ATOM 0 HH22 ARG C 21 16.353 6.083 -0.839 1.00 4.65 H new ATOM 579 N GLY C 22 9.094 1.949 -1.586 1.00 1.00 N ATOM 580 CA GLY C 22 9.633 0.617 -1.866 1.00 1.14 C ATOM 581 C GLY C 22 11.049 0.413 -1.343 1.00 1.39 C ATOM 582 O GLY C 22 11.584 1.238 -0.608 1.00 1.58 O ATOM 0 H GLY C 22 8.984 2.513 -2.429 1.00 1.00 H new ATOM 0 HA2 GLY C 22 8.978 -0.132 -1.421 1.00 1.14 H new ATOM 0 HA3 GLY C 22 9.624 0.449 -2.943 1.00 1.14 H new ATOM 586 N VAL C 23 11.662 -0.702 -1.723 1.00 1.64 N ATOM 587 CA VAL C 23 13.019 -1.046 -1.278 1.00 1.91 C ATOM 588 C VAL C 23 14.041 -0.028 -1.826 1.00 1.46 C ATOM 589 O VAL C 23 14.059 0.264 -3.015 1.00 1.17 O ATOM 590 CB VAL C 23 13.380 -2.497 -1.662 1.00 2.38 C ATOM 591 CG1 VAL C 23 14.706 -2.920 -1.026 1.00 2.77 C ATOM 592 CG2 VAL C 23 12.288 -3.490 -1.212 1.00 2.68 C ATOM 0 H VAL C 23 11.241 -1.393 -2.344 1.00 1.64 H new ATOM 0 HA VAL C 23 13.052 -0.991 -0.190 1.00 1.91 H new ATOM 0 HB VAL C 23 13.465 -2.520 -2.748 1.00 2.38 H new ATOM 0 HG11 VAL C 23 14.936 -3.946 -1.313 1.00 2.77 H new ATOM 0 HG12 VAL C 23 15.502 -2.260 -1.371 1.00 2.77 H new ATOM 0 HG13 VAL C 23 14.626 -2.856 0.059 1.00 2.77 H new ATOM 0 HG21 VAL C 23 12.576 -4.502 -1.499 1.00 2.68 H new ATOM 0 HG22 VAL C 23 12.173 -3.439 -0.129 1.00 2.68 H new ATOM 0 HG23 VAL C 23 11.343 -3.232 -1.690 1.00 2.68 H new ATOM 602 N VAL C 24 14.850 0.536 -0.934 1.00 1.61 N ATOM 603 CA VAL C 24 15.931 1.501 -1.206 1.00 1.54 C ATOM 604 C VAL C 24 17.057 0.886 -2.057 1.00 1.23 C ATOM 605 O VAL C 24 17.202 -0.337 -2.100 1.00 1.30 O ATOM 606 CB VAL C 24 16.458 2.049 0.152 1.00 2.37 C ATOM 607 CG1 VAL C 24 16.872 0.942 1.142 1.00 4.17 C ATOM 608 CG2 VAL C 24 17.576 3.095 0.061 1.00 2.12 C ATOM 0 H VAL C 24 14.770 0.324 0.061 1.00 1.61 H new ATOM 0 HA VAL C 24 15.535 2.326 -1.799 1.00 1.54 H new ATOM 0 HB VAL C 24 15.580 2.566 0.538 1.00 2.37 H new ATOM 0 HG11 VAL C 24 17.229 1.396 2.067 1.00 4.17 H new ATOM 0 HG12 VAL C 24 16.013 0.307 1.358 1.00 4.17 H new ATOM 0 HG13 VAL C 24 17.667 0.340 0.703 1.00 4.17 H new ATOM 0 HG21 VAL C 24 17.866 3.406 1.065 1.00 2.12 H new ATOM 0 HG22 VAL C 24 18.438 2.663 -0.448 1.00 2.12 H new ATOM 0 HG23 VAL C 24 17.220 3.960 -0.499 1.00 2.12 H new ATOM 618 N GLY C 25 17.873 1.742 -2.687 1.00 1.15 N ATOM 619 CA GLY C 25 19.221 1.404 -3.176 1.00 1.06 C ATOM 620 C GLY C 25 20.154 0.754 -2.135 1.00 1.37 C ATOM 621 O GLY C 25 19.772 0.525 -0.986 1.00 1.84 O ATOM 0 H GLY C 25 17.611 2.709 -2.876 1.00 1.15 H new ATOM 0 HA2 GLY C 25 19.123 0.727 -4.025 1.00 1.06 H new ATOM 0 HA3 GLY C 25 19.694 2.313 -3.546 1.00 1.06 H new ATOM 625 N LEU C 26 21.355 0.377 -2.587 1.00 1.37 N ATOM 626 CA LEU C 26 22.244 -0.589 -1.925 1.00 1.90 C ATOM 627 C LEU C 26 23.456 0.082 -1.261 1.00 2.15 C ATOM 628 O LEU C 26 24.204 0.764 -1.999 1.00 2.18 O ATOM 629 CB LEU C 26 22.698 -1.627 -2.979 1.00 2.17 C ATOM 630 CG LEU C 26 21.694 -2.686 -3.464 1.00 2.67 C ATOM 631 CD1 LEU C 26 21.313 -3.642 -2.336 1.00 3.37 C ATOM 632 CD2 LEU C 26 20.406 -2.142 -4.085 1.00 3.57 C ATOM 0 H LEU C 26 21.750 0.747 -3.452 1.00 1.37 H new ATOM 0 HA LEU C 26 21.694 -1.076 -1.120 1.00 1.90 H new ATOM 0 HB2 LEU C 26 23.045 -1.077 -3.854 1.00 2.17 H new ATOM 0 HB3 LEU C 26 23.561 -2.154 -2.571 1.00 2.17 H new ATOM 0 HG LEU C 26 22.233 -3.200 -4.260 1.00 2.67 H new ATOM 0 HD11 LEU C 26 20.602 -4.379 -2.709 1.00 3.37 H new ATOM 0 HD12 LEU C 26 22.206 -4.150 -1.973 1.00 3.37 H new ATOM 0 HD13 LEU C 26 20.858 -3.080 -1.520 1.00 3.37 H new ATOM 0 HD21 LEU C 26 19.771 -2.973 -4.392 1.00 3.57 H new ATOM 0 HD22 LEU C 26 19.877 -1.533 -3.352 1.00 3.57 H new ATOM 0 HD23 LEU C 26 20.651 -1.532 -4.955 1.00 3.57 H new