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= 0.652 K(o=0.74,f=-0.71) USER MOD Set 1.2: C 15 GLN : amide:sc= 0.0842 K(o=0.74,f=-0.71) USER MOD Single : A 15 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.29) USER MOD Single : B 15 GLN : amide:sc= 0.203 K(o=0.2,f=-3.1!) USER MOD Single : B 20 GLN : amide:sc= -0.159 K(o=-0.16,f=-5.2!) USER MOD Single : C 20 GLN : amide:sc=-0.00389 K(o=-0.0039,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -19.145 -6.944 3.187 1.00 1.78 N ATOM 9 CA PRO A 14 -17.825 -7.019 2.563 1.00 1.59 C ATOM 10 C PRO A 14 -16.892 -5.924 3.090 1.00 1.25 C ATOM 11 O PRO A 14 -17.351 -4.931 3.643 1.00 1.28 O ATOM 12 CB PRO A 14 -18.066 -6.891 1.055 1.00 1.83 C ATOM 13 CG PRO A 14 -19.362 -6.088 0.976 1.00 1.92 C ATOM 14 CD PRO A 14 -20.147 -6.587 2.190 1.00 1.92 C ATOM 0 HA PRO A 14 -17.326 -7.959 2.799 1.00 1.59 H new ATOM 0 HB2 PRO A 14 -17.243 -6.377 0.558 1.00 1.83 H new ATOM 0 HB3 PRO A 14 -18.167 -7.866 0.579 1.00 1.83 H new ATOM 0 HG2 PRO A 14 -19.176 -5.015 1.028 1.00 1.92 H new ATOM 0 HG3 PRO A 14 -19.897 -6.274 0.045 1.00 1.92 H new ATOM 0 HD2 PRO A 14 -20.817 -5.815 2.567 1.00 1.92 H new ATOM 0 HD3 PRO A 14 -20.765 -7.447 1.931 1.00 1.92 H new ATOM 22 N GLN A 15 -15.589 -6.143 2.920 1.00 1.13 N ATOM 23 CA GLN A 15 -14.471 -5.294 3.352 1.00 0.92 C ATOM 24 C GLN A 15 -14.422 -3.907 2.684 1.00 0.85 C ATOM 25 O GLN A 15 -15.257 -3.539 1.867 1.00 1.15 O ATOM 26 CB GLN A 15 -13.136 -6.076 3.237 1.00 1.25 C ATOM 27 CG GLN A 15 -12.946 -6.973 2.004 1.00 1.68 C ATOM 28 CD GLN A 15 -13.421 -6.340 0.702 1.00 2.52 C ATOM 29 OE1 GLN A 15 -14.406 -6.775 0.133 1.00 3.73 O ATOM 30 NE2 GLN A 15 -12.804 -5.287 0.216 1.00 2.59 N ATOM 0 H GLN A 15 -15.259 -6.981 2.441 1.00 1.13 H new ATOM 0 HA GLN A 15 -14.643 -5.056 4.402 1.00 0.92 H new ATOM 0 HB2 GLN A 15 -12.320 -5.354 3.257 1.00 1.25 H new ATOM 0 HB3 GLN A 15 -13.033 -6.699 4.126 1.00 1.25 H new ATOM 0 HG2 GLN A 15 -11.890 -7.226 1.910 1.00 1.68 H new ATOM 0 HG3 GLN A 15 -13.485 -7.908 2.160 1.00 1.68 H new ATOM 0 HE21 GLN A 15 -11.978 -4.917 0.687 1.00 2.59 H new ATOM 0 HE22 GLN A 15 -13.151 -4.839 -0.632 1.00 2.59 H new ATOM 39 N GLY A 16 -13.443 -3.106 3.097 1.00 0.71 N ATOM 40 CA GLY A 16 -13.153 -1.770 2.580 1.00 0.80 C ATOM 41 C GLY A 16 -12.229 -1.767 1.366 1.00 0.87 C ATOM 42 O GLY A 16 -11.680 -2.798 0.969 1.00 1.26 O ATOM 0 H GLY A 16 -12.799 -3.384 3.837 1.00 0.71 H new ATOM 0 HA2 GLY A 16 -14.091 -1.283 2.313 1.00 0.80 H new ATOM 0 HA3 GLY A 16 -12.699 -1.175 3.372 1.00 0.80 H new ATOM 46 N ILE A 17 -12.050 -0.587 0.772 1.00 0.89 N ATOM 47 CA ILE A 17 -11.313 -0.428 -0.489 1.00 1.04 C ATOM 48 C ILE A 17 -9.838 -0.747 -0.255 1.00 1.01 C ATOM 49 O ILE A 17 -9.268 -0.264 0.720 1.00 1.06 O ATOM 50 CB ILE A 17 -11.477 0.993 -1.088 1.00 1.30 C ATOM 51 CG1 ILE A 17 -12.921 1.537 -1.081 1.00 1.47 C ATOM 52 CG2 ILE A 17 -10.970 0.993 -2.543 1.00 1.81 C ATOM 53 CD1 ILE A 17 -13.316 2.314 0.180 1.00 2.37 C ATOM 0 H ILE A 17 -12.411 0.289 1.150 1.00 0.89 H new ATOM 0 HA ILE A 17 -11.730 -1.125 -1.216 1.00 1.04 H new ATOM 0 HB ILE A 17 -10.893 1.650 -0.443 1.00 1.30 H new ATOM 0 HG12 ILE A 17 -13.052 2.187 -1.946 1.00 1.47 H new ATOM 0 HG13 ILE A 17 -13.609 0.700 -1.204 1.00 1.47 H new ATOM 0 HG21 ILE A 17 -11.084 1.990 -2.968 1.00 1.81 H new ATOM 0 HG22 ILE A 17 -9.918 0.708 -2.562 1.00 1.81 H new ATOM 0 HG23 ILE A 17 -11.549 0.280 -3.130 1.00 1.81 H new ATOM 0 HD11 ILE A 17 -14.347 2.655 0.089 1.00 2.37 H new ATOM 0 HD12 ILE A 17 -13.224 1.665 1.051 1.00 2.37 H new ATOM 0 HD13 ILE A 17 -12.658 3.175 0.298 1.00 2.37 H new ATOM 65 N ALA A 18 -9.206 -1.516 -1.143 1.00 1.04 N ATOM 66 CA ALA A 18 -7.763 -1.712 -1.118 1.00 1.13 C ATOM 67 C ALA A 18 -7.035 -0.356 -1.131 1.00 1.26 C ATOM 68 O ALA A 18 -7.396 0.550 -1.887 1.00 1.79 O ATOM 69 CB ALA A 18 -7.351 -2.615 -2.286 1.00 1.27 C ATOM 0 H ALA A 18 -9.681 -2.016 -1.895 1.00 1.04 H new ATOM 0 HA ALA A 18 -7.471 -2.212 -0.194 1.00 1.13 H new ATOM 0 HB1 ALA A 18 -6.271 -2.763 -2.269 1.00 1.27 H new ATOM 0 HB2 ALA A 18 -7.851 -3.579 -2.194 1.00 1.27 H new ATOM 0 HB3 ALA A 18 -7.638 -2.146 -3.227 1.00 1.27 H new ATOM 75 N GLY A 19 -6.057 -0.235 -0.235 1.00 0.92 N ATOM 76 CA GLY A 19 -5.379 1.001 0.135 1.00 0.91 C ATOM 77 C GLY A 19 -4.584 1.652 -0.986 1.00 0.95 C ATOM 78 O GLY A 19 -4.349 1.074 -2.050 1.00 1.31 O ATOM 0 H GLY A 19 -5.699 -1.041 0.278 1.00 0.92 H new ATOM 0 HA2 GLY A 19 -6.122 1.713 0.495 1.00 0.91 H new ATOM 0 HA3 GLY A 19 -4.705 0.795 0.967 1.00 0.91 H new ATOM 82 N GLN A 20 -4.162 2.889 -0.727 1.00 0.97 N ATOM 83 CA GLN A 20 -3.379 3.679 -1.677 1.00 1.15 C ATOM 84 C GLN A 20 -1.971 3.086 -1.761 1.00 1.08 C ATOM 85 O GLN A 20 -1.128 3.313 -0.895 1.00 1.22 O ATOM 86 CB GLN A 20 -3.386 5.163 -1.275 1.00 1.36 C ATOM 87 CG GLN A 20 -4.787 5.798 -1.389 1.00 1.35 C ATOM 88 CD GLN A 20 -5.348 5.816 -2.818 1.00 2.30 C ATOM 89 OE1 GLN A 20 -4.621 5.900 -3.795 1.00 3.19 O ATOM 90 NE2 GLN A 20 -6.641 5.684 -3.018 1.00 2.90 N ATOM 0 H GLN A 20 -4.354 3.373 0.150 1.00 0.97 H new ATOM 0 HA GLN A 20 -3.821 3.635 -2.672 1.00 1.15 H new ATOM 0 HB2 GLN A 20 -3.029 5.260 -0.250 1.00 1.36 H new ATOM 0 HB3 GLN A 20 -2.689 5.711 -1.909 1.00 1.36 H new ATOM 0 HG2 GLN A 20 -5.476 5.251 -0.746 1.00 1.35 H new ATOM 0 HG3 GLN A 20 -4.743 6.820 -1.014 1.00 1.35 H new ATOM 0 HE21 GLN A 20 -7.275 5.611 -2.223 1.00 2.90 H new ATOM 0 HE22 GLN A 20 -7.010 5.654 -3.969 1.00 2.90 H new ATOM 99 N ARG A 21 -1.757 2.236 -2.769 1.00 1.10 N ATOM 100 CA ARG A 21 -0.624 1.335 -2.867 1.00 1.26 C ATOM 101 C ARG A 21 0.719 2.061 -2.940 1.00 1.07 C ATOM 102 O ARG A 21 0.887 3.030 -3.679 1.00 1.19 O ATOM 103 CB ARG A 21 -0.870 0.464 -4.094 1.00 1.75 C ATOM 104 CG ARG A 21 0.128 -0.687 -4.174 1.00 2.06 C ATOM 105 CD ARG A 21 -0.291 -1.673 -5.260 1.00 2.37 C ATOM 106 NE ARG A 21 -0.203 -1.075 -6.608 1.00 2.48 N ATOM 107 CZ ARG A 21 -1.210 -0.641 -7.362 1.00 3.71 C ATOM 108 NH1 ARG A 21 -2.470 -0.766 -6.996 1.00 4.48 N ATOM 109 NH2 ARG A 21 -0.969 -0.044 -8.509 1.00 4.96 N ATOM 0 H ARG A 21 -2.394 2.160 -3.562 1.00 1.10 H new ATOM 0 HA ARG A 21 -0.551 0.731 -1.963 1.00 1.26 H new ATOM 0 HB2 ARG A 21 -1.884 0.066 -4.061 1.00 1.75 H new ATOM 0 HB3 ARG A 21 -0.796 1.074 -4.995 1.00 1.75 H new ATOM 0 HG2 ARG A 21 1.124 -0.300 -4.389 1.00 2.06 H new ATOM 0 HG3 ARG A 21 0.184 -1.197 -3.212 1.00 2.06 H new ATOM 0 HD2 ARG A 21 0.344 -2.557 -5.213 1.00 2.37 H new ATOM 0 HD3 ARG A 21 -1.313 -2.004 -5.075 1.00 2.37 H new ATOM 0 HE ARG A 21 0.732 -0.985 -7.004 1.00 2.48 H new ATOM 0 HH11 ARG A 21 -2.701 -1.208 -6.107 1.00 4.48 H new ATOM 0 HH12 ARG A 21 -3.214 -0.420 -7.602 1.00 4.48 H new ATOM 0 HH21 ARG A 21 -0.008 0.088 -8.823 1.00 4.96 H new ATOM 0 HH22 ARG A 21 -1.744 0.287 -9.084 1.00 4.96 H new ATOM 123 N GLY A 22 1.700 1.517 -2.221 1.00 1.13 N ATOM 124 CA GLY A 22 2.996 2.136 -1.999 1.00 1.24 C ATOM 125 C GLY A 22 3.920 2.064 -3.200 1.00 1.67 C ATOM 126 O GLY A 22 3.897 1.122 -3.997 1.00 2.26 O ATOM 0 H GLY A 22 1.608 0.609 -1.767 1.00 1.13 H new ATOM 0 HA2 GLY A 22 2.848 3.181 -1.728 1.00 1.24 H new ATOM 0 HA3 GLY A 22 3.479 1.652 -1.150 1.00 1.24 H new ATOM 130 N VAL A 23 4.768 3.080 -3.281 1.00 1.61 N ATOM 131 CA VAL A 23 5.673 3.271 -4.424 1.00 2.11 C ATOM 132 C VAL A 23 6.866 2.309 -4.353 1.00 2.07 C ATOM 133 O VAL A 23 7.152 1.715 -3.313 1.00 1.92 O ATOM 134 CB VAL A 23 6.095 4.746 -4.631 1.00 2.42 C ATOM 135 CG1 VAL A 23 4.869 5.638 -4.876 1.00 2.71 C ATOM 136 CG2 VAL A 23 6.918 5.318 -3.470 1.00 2.74 C ATOM 0 H VAL A 23 4.854 3.798 -2.562 1.00 1.61 H new ATOM 0 HA VAL A 23 5.108 3.016 -5.321 1.00 2.11 H new ATOM 0 HB VAL A 23 6.738 4.745 -5.511 1.00 2.42 H new ATOM 0 HG11 VAL A 23 5.192 6.669 -5.018 1.00 2.71 H new ATOM 0 HG12 VAL A 23 4.343 5.296 -5.767 1.00 2.71 H new ATOM 0 HG13 VAL A 23 4.201 5.582 -4.016 1.00 2.71 H new ATOM 0 HG21 VAL A 23 7.178 6.355 -3.684 1.00 2.74 H new ATOM 0 HG22 VAL A 23 6.332 5.273 -2.552 1.00 2.74 H new ATOM 0 HG23 VAL A 23 7.830 4.733 -3.347 1.00 2.74 H new ATOM 146 N VAL A 24 7.557 2.139 -5.479 1.00 2.34 N ATOM 147 CA VAL A 24 8.763 1.302 -5.593 1.00 2.39 C ATOM 148 C VAL A 24 9.898 1.785 -4.681 1.00 2.03 C ATOM 149 O VAL A 24 9.855 2.887 -4.129 1.00 1.94 O ATOM 150 CB VAL A 24 9.247 1.183 -7.059 1.00 2.91 C ATOM 151 CG1 VAL A 24 8.225 0.389 -7.889 1.00 3.54 C ATOM 152 CG2 VAL A 24 9.498 2.555 -7.711 1.00 2.82 C ATOM 0 H VAL A 24 7.294 2.585 -6.358 1.00 2.34 H new ATOM 0 HA VAL A 24 8.475 0.307 -5.254 1.00 2.39 H new ATOM 0 HB VAL A 24 10.200 0.654 -7.040 1.00 2.91 H new ATOM 0 HG11 VAL A 24 8.574 0.311 -8.918 1.00 3.54 H new ATOM 0 HG12 VAL A 24 8.111 -0.610 -7.468 1.00 3.54 H new ATOM 0 HG13 VAL A 24 7.264 0.902 -7.870 1.00 3.54 H new ATOM 0 HG21 VAL A 24 9.836 2.414 -8.738 1.00 2.82 H new ATOM 0 HG22 VAL A 24 8.574 3.133 -7.709 1.00 2.82 H new ATOM 0 HG23 VAL A 24 10.262 3.091 -7.148 1.00 2.82 H new ATOM 162 N GLY A 25 10.928 0.952 -4.526 1.00 1.91 N ATOM 163 CA GLY A 25 12.245 1.418 -4.107 1.00 1.57 C ATOM 164 C GLY A 25 12.928 2.175 -5.243 1.00 1.45 C ATOM 165 O GLY A 25 12.677 1.919 -6.420 1.00 2.10 O ATOM 0 H GLY A 25 10.872 -0.054 -4.686 1.00 1.91 H new ATOM 0 HA2 GLY A 25 12.148 2.066 -3.236 1.00 1.57 H new ATOM 0 HA3 GLY A 25 12.859 0.569 -3.806 1.00 1.57 H new ATOM 169 N LEU A 26 13.722 3.176 -4.880 1.00 0.89 N ATOM 170 CA LEU A 26 14.308 4.134 -5.813 1.00 1.09 C ATOM 171 C LEU A 26 15.783 3.816 -6.113 1.00 1.05 C ATOM 172 O LEU A 26 16.358 2.951 -5.452 1.00 0.99 O ATOM 173 CB LEU A 26 14.129 5.526 -5.181 1.00 1.68 C ATOM 174 CG LEU A 26 12.823 6.222 -5.617 1.00 2.22 C ATOM 175 CD1 LEU A 26 11.556 5.542 -5.076 1.00 3.64 C ATOM 176 CD2 LEU A 26 12.812 7.701 -5.204 1.00 2.79 C ATOM 0 H LEU A 26 13.982 3.349 -3.909 1.00 0.89 H new ATOM 0 HA LEU A 26 13.809 4.087 -6.781 1.00 1.09 H new ATOM 0 HB2 LEU A 26 14.138 5.430 -4.095 1.00 1.68 H new ATOM 0 HB3 LEU A 26 14.977 6.154 -5.453 1.00 1.68 H new ATOM 0 HG LEU A 26 12.805 6.139 -6.704 1.00 2.22 H new ATOM 0 HD11 LEU A 26 10.676 6.084 -5.422 1.00 3.64 H new ATOM 0 HD12 LEU A 26 11.513 4.514 -5.435 1.00 3.64 H new ATOM 0 HD13 LEU A 26 11.579 5.545 -3.986 1.00 3.64 H new ATOM 0 HD21 LEU A 26 11.878 8.162 -5.526 1.00 2.79 H new ATOM 0 HD22 LEU A 26 12.899 7.777 -4.120 1.00 2.79 H new ATOM 0 HD23 LEU A 26 13.651 8.216 -5.672 1.00 2.79 H new ATOM 188 N PRO A 27 16.385 4.485 -7.115 1.00 1.54 N ATOM 189 CA PRO A 27 17.809 4.732 -7.111 1.00 2.08 C ATOM 190 C PRO A 27 18.085 5.736 -5.992 1.00 2.40 C ATOM 191 O PRO A 27 17.564 6.856 -6.016 1.00 2.98 O ATOM 192 CB PRO A 27 18.164 5.252 -8.502 1.00 2.64 C ATOM 193 CG PRO A 27 16.869 5.907 -8.980 1.00 2.53 C ATOM 194 CD PRO A 27 15.749 5.184 -8.224 1.00 1.87 C ATOM 0 HA PRO A 27 18.420 3.850 -6.917 1.00 2.08 H new ATOM 0 HB2 PRO A 27 18.986 5.967 -8.465 1.00 2.64 H new ATOM 0 HB3 PRO A 27 18.474 4.444 -9.165 1.00 2.64 H new ATOM 0 HG2 PRO A 27 16.865 6.975 -8.763 1.00 2.53 H new ATOM 0 HG3 PRO A 27 16.749 5.800 -10.058 1.00 2.53 H new ATOM 0 HD2 PRO A 27 15.005 5.893 -7.861 1.00 1.87 H new ATOM 0 HD3 PRO A 27 15.229 4.483 -8.877 1.00 1.87 H new ATOM 202 N GLY A 28 18.827 5.286 -4.979 1.00 2.63 N ATOM 203 CA GLY A 28 18.797 5.893 -3.637 1.00 3.57 C ATOM 204 C GLY A 28 17.417 5.927 -2.980 1.00 5.15 C ATOM 205 O GLY A 28 17.143 6.874 -2.216 1.00 6.80 O ATOM 206 OXT GLY A 28 16.596 5.003 -3.157 1.00 5.55 O ATOM 0 H GLY A 28 19.465 4.494 -5.060 1.00 2.63 H new ATOM 0 HA2 GLY A 28 19.479 5.342 -2.989 1.00 3.57 H new ATOM 0 HA3 GLY A 28 19.176 6.913 -3.706 1.00 3.57 H new ATOM 211 N PRO B 12 -19.828 -1.911 9.373 1.00 2.02 N ATOM 212 CA PRO B 12 -20.456 -1.947 8.032 1.00 1.67 C ATOM 213 C PRO B 12 -19.951 -3.151 7.208 1.00 1.47 C ATOM 214 O PRO B 12 -20.288 -4.294 7.529 1.00 1.67 O ATOM 215 CB PRO B 12 -20.191 -0.545 7.457 1.00 1.72 C ATOM 216 CG PRO B 12 -20.280 0.372 8.687 1.00 1.98 C ATOM 217 CD PRO B 12 -20.215 -0.580 9.884 1.00 2.10 C ATOM 0 HA PRO B 12 -21.531 -2.128 8.035 1.00 1.67 H new ATOM 0 HB2 PRO B 12 -19.212 -0.485 6.982 1.00 1.72 H new ATOM 0 HB3 PRO B 12 -20.929 -0.275 6.701 1.00 1.72 H new ATOM 0 HG2 PRO B 12 -19.460 1.090 8.706 1.00 1.98 H new ATOM 0 HG3 PRO B 12 -21.206 0.946 8.687 1.00 1.98 H new ATOM 0 HD2 PRO B 12 -19.490 -0.225 10.617 1.00 2.10 H new ATOM 0 HD3 PRO B 12 -21.180 -0.629 10.388 1.00 2.10 H new ATOM 225 N GLY B 13 -19.036 -2.941 6.260 1.00 1.25 N ATOM 226 CA GLY B 13 -17.800 -3.732 6.241 1.00 1.06 C ATOM 227 C GLY B 13 -16.946 -3.541 7.510 1.00 1.08 C ATOM 228 O GLY B 13 -17.245 -2.635 8.298 1.00 1.30 O ATOM 0 H GLY B 13 -19.120 -2.251 5.514 1.00 1.25 H new ATOM 0 HA2 GLY B 13 -18.052 -4.787 6.134 1.00 1.06 H new ATOM 0 HA3 GLY B 13 -17.210 -3.455 5.367 1.00 1.06 H new ATOM 232 N PRO B 14 -15.927 -4.394 7.723 1.00 1.09 N ATOM 233 CA PRO B 14 -14.970 -4.298 8.824 1.00 1.37 C ATOM 234 C PRO B 14 -13.912 -3.205 8.597 1.00 1.45 C ATOM 235 O PRO B 14 -13.852 -2.239 9.350 1.00 2.85 O ATOM 236 CB PRO B 14 -14.342 -5.699 8.919 1.00 1.55 C ATOM 237 CG PRO B 14 -14.462 -6.265 7.500 1.00 1.37 C ATOM 238 CD PRO B 14 -15.783 -5.665 7.028 1.00 1.18 C ATOM 0 HA PRO B 14 -15.459 -4.004 9.753 1.00 1.37 H new ATOM 0 HB2 PRO B 14 -13.302 -5.648 9.240 1.00 1.55 H new ATOM 0 HB3 PRO B 14 -14.868 -6.323 9.642 1.00 1.55 H new ATOM 0 HG2 PRO B 14 -13.627 -5.961 6.868 1.00 1.37 H new ATOM 0 HG3 PRO B 14 -14.485 -7.355 7.496 1.00 1.37 H new ATOM 0 HD2 PRO B 14 -15.780 -5.519 5.948 1.00 1.18 H new ATOM 0 HD3 PRO B 14 -16.616 -6.330 7.257 1.00 1.18 H new ATOM 246 N GLN B 15 -13.073 -3.362 7.571 1.00 1.23 N ATOM 247 CA GLN B 15 -11.824 -2.662 7.323 1.00 1.16 C ATOM 248 C GLN B 15 -11.411 -2.947 5.871 1.00 0.91 C ATOM 249 O GLN B 15 -11.859 -3.949 5.310 1.00 1.31 O ATOM 250 CB GLN B 15 -10.761 -3.164 8.332 1.00 1.99 C ATOM 251 CG GLN B 15 -9.435 -2.385 8.284 1.00 2.16 C ATOM 252 CD GLN B 15 -9.708 -0.893 8.201 1.00 2.28 C ATOM 253 OE1 GLN B 15 -9.465 -0.245 7.201 1.00 3.14 O ATOM 254 NE2 GLN B 15 -10.400 -0.332 9.165 1.00 3.25 N ATOM 0 H GLN B 15 -13.272 -4.040 6.835 1.00 1.23 H new ATOM 0 HA GLN B 15 -11.928 -1.585 7.457 1.00 1.16 H new ATOM 0 HB2 GLN B 15 -11.172 -3.099 9.339 1.00 1.99 H new ATOM 0 HB3 GLN B 15 -10.559 -4.217 8.137 1.00 1.99 H new ATOM 0 HG2 GLN B 15 -8.843 -2.605 9.172 1.00 2.16 H new ATOM 0 HG3 GLN B 15 -8.848 -2.704 7.422 1.00 2.16 H new ATOM 0 HE21 GLN B 15 -10.614 -0.859 10.012 1.00 3.25 H new ATOM 0 HE22 GLN B 15 -10.723 0.630 9.067 1.00 3.25 H new ATOM 263 N GLY B 16 -10.583 -2.088 5.262 1.00 0.75 N ATOM 264 CA GLY B 16 -10.034 -2.282 3.917 1.00 0.66 C ATOM 265 C GLY B 16 -8.679 -2.985 3.909 1.00 0.78 C ATOM 266 O GLY B 16 -7.958 -3.011 4.905 1.00 0.97 O ATOM 0 H GLY B 16 -10.271 -1.222 5.701 1.00 0.75 H new ATOM 0 HA2 GLY B 16 -10.740 -2.864 3.325 1.00 0.66 H new ATOM 0 HA3 GLY B 16 -9.934 -1.312 3.430 1.00 0.66 H new ATOM 270 N ILE B 17 -8.329 -3.569 2.761 1.00 0.96 N ATOM 271 CA ILE B 17 -7.028 -4.230 2.565 1.00 1.18 C ATOM 272 C ILE B 17 -5.929 -3.159 2.521 1.00 1.08 C ATOM 273 O ILE B 17 -6.042 -2.214 1.746 1.00 1.07 O ATOM 274 CB ILE B 17 -7.007 -5.100 1.280 1.00 1.54 C ATOM 275 CG1 ILE B 17 -8.132 -6.162 1.188 1.00 1.97 C ATOM 276 CG2 ILE B 17 -5.663 -5.848 1.191 1.00 1.95 C ATOM 277 CD1 ILE B 17 -9.508 -5.624 0.771 1.00 3.49 C ATOM 0 H ILE B 17 -8.934 -3.599 1.941 1.00 0.96 H new ATOM 0 HA ILE B 17 -6.850 -4.907 3.401 1.00 1.18 H new ATOM 0 HB ILE B 17 -7.160 -4.397 0.461 1.00 1.54 H new ATOM 0 HG12 ILE B 17 -7.828 -6.928 0.475 1.00 1.97 H new ATOM 0 HG13 ILE B 17 -8.229 -6.650 2.158 1.00 1.97 H new ATOM 0 HG21 ILE B 17 -5.646 -6.460 0.289 1.00 1.95 H new ATOM 0 HG22 ILE B 17 -4.847 -5.127 1.155 1.00 1.95 H new ATOM 0 HG23 ILE B 17 -5.544 -6.488 2.066 1.00 1.95 H new ATOM 0 HD11 ILE B 17 -10.224 -6.445 0.736 1.00 3.49 H new ATOM 0 HD12 ILE B 17 -9.843 -4.881 1.495 1.00 3.49 H new ATOM 0 HD13 ILE B 17 -9.435 -5.164 -0.215 1.00 3.49 H new ATOM 289 N ALA B 18 -4.870 -3.287 3.321 1.00 1.13 N ATOM 290 CA ALA B 18 -3.767 -2.328 3.327 1.00 1.11 C ATOM 291 C ALA B 18 -2.827 -2.506 2.119 1.00 1.09 C ATOM 292 O ALA B 18 -2.586 -3.619 1.647 1.00 1.17 O ATOM 293 CB ALA B 18 -3.021 -2.435 4.663 1.00 1.27 C ATOM 0 H ALA B 18 -4.754 -4.056 3.981 1.00 1.13 H new ATOM 0 HA ALA B 18 -4.175 -1.322 3.228 1.00 1.11 H new ATOM 0 HB1 ALA B 18 -2.196 -1.723 4.677 1.00 1.27 H new ATOM 0 HB2 ALA B 18 -3.706 -2.213 5.481 1.00 1.27 H new ATOM 0 HB3 ALA B 18 -2.630 -3.446 4.782 1.00 1.27 H new ATOM 299 N GLY B 19 -2.268 -1.393 1.641 1.00 1.09 N ATOM 300 CA GLY B 19 -1.337 -1.348 0.513 1.00 1.20 C ATOM 301 C GLY B 19 0.071 -1.769 0.927 1.00 1.29 C ATOM 302 O GLY B 19 0.567 -1.396 1.990 1.00 1.53 O ATOM 0 H GLY B 19 -2.456 -0.473 2.039 1.00 1.09 H new ATOM 0 HA2 GLY B 19 -1.695 -2.004 -0.281 1.00 1.20 H new ATOM 0 HA3 GLY B 19 -1.310 -0.338 0.104 1.00 1.20 H new ATOM 306 N GLN B 20 0.762 -2.511 0.059 1.00 1.44 N ATOM 307 CA GLN B 20 2.205 -2.749 0.189 1.00 1.53 C ATOM 308 C GLN B 20 3.010 -1.740 -0.644 1.00 1.11 C ATOM 309 O GLN B 20 2.466 -1.085 -1.526 1.00 1.11 O ATOM 310 CB GLN B 20 2.583 -4.215 -0.132 1.00 2.28 C ATOM 311 CG GLN B 20 1.877 -4.892 -1.322 1.00 2.31 C ATOM 312 CD GLN B 20 1.790 -4.043 -2.583 1.00 2.44 C ATOM 313 OE1 GLN B 20 0.711 -3.629 -2.974 1.00 2.63 O ATOM 314 NE2 GLN B 20 2.883 -3.687 -3.226 1.00 4.14 N ATOM 0 H GLN B 20 0.341 -2.963 -0.752 1.00 1.44 H new ATOM 0 HA GLN B 20 2.472 -2.589 1.234 1.00 1.53 H new ATOM 0 HB2 GLN B 20 3.657 -4.252 -0.314 1.00 2.28 H new ATOM 0 HB3 GLN B 20 2.389 -4.814 0.758 1.00 2.28 H new ATOM 0 HG2 GLN B 20 2.403 -5.817 -1.560 1.00 2.31 H new ATOM 0 HG3 GLN B 20 0.868 -5.169 -1.017 1.00 2.31 H new ATOM 0 HE21 GLN B 20 3.793 -4.025 -2.911 1.00 4.14 H new ATOM 0 HE22 GLN B 20 2.820 -3.074 -4.038 1.00 4.14 H new ATOM 323 N ARG B 21 4.318 -1.639 -0.377 1.00 1.05 N ATOM 324 CA ARG B 21 5.288 -0.941 -1.236 1.00 0.95 C ATOM 325 C ARG B 21 5.765 -1.823 -2.402 1.00 1.42 C ATOM 326 O ARG B 21 5.589 -3.047 -2.361 1.00 1.80 O ATOM 327 CB ARG B 21 6.473 -0.448 -0.387 1.00 1.18 C ATOM 328 CG ARG B 21 7.299 -1.578 0.263 1.00 1.52 C ATOM 329 CD ARG B 21 7.525 -1.362 1.767 1.00 1.58 C ATOM 330 NE ARG B 21 6.268 -1.459 2.537 1.00 2.88 N ATOM 331 CZ ARG B 21 5.600 -2.567 2.849 1.00 3.66 C ATOM 332 NH1 ARG B 21 6.008 -3.759 2.458 1.00 3.75 N ATOM 333 NH2 ARG B 21 4.492 -2.496 3.563 1.00 5.24 N ATOM 0 H ARG B 21 4.741 -2.047 0.457 1.00 1.05 H new ATOM 0 HA ARG B 21 4.790 -0.080 -1.682 1.00 0.95 H new ATOM 0 HB2 ARG B 21 7.131 0.152 -1.016 1.00 1.18 H new ATOM 0 HB3 ARG B 21 6.095 0.208 0.397 1.00 1.18 H new ATOM 0 HG2 ARG B 21 6.789 -2.529 0.110 1.00 1.52 H new ATOM 0 HG3 ARG B 21 8.264 -1.650 -0.238 1.00 1.52 H new ATOM 0 HD2 ARG B 21 8.234 -2.103 2.137 1.00 1.58 H new ATOM 0 HD3 ARG B 21 7.974 -0.382 1.929 1.00 1.58 H new ATOM 0 HE ARG B 21 5.868 -0.580 2.866 1.00 2.88 H new ATOM 0 HH11 ARG B 21 6.857 -3.850 1.900 1.00 3.75 H new ATOM 0 HH12 ARG B 21 5.474 -4.590 2.713 1.00 3.75 H new ATOM 0 HH21 ARG B 21 4.145 -1.590 3.877 1.00 5.24 H new ATOM 0 HH22 ARG B 21 3.983 -3.347 3.800 1.00 5.24 H new ATOM 347 N GLY B 22 6.435 -1.219 -3.390 1.00 1.88 N ATOM 348 CA GLY B 22 7.231 -1.919 -4.409 1.00 2.68 C ATOM 349 C GLY B 22 8.696 -2.116 -3.983 1.00 2.44 C ATOM 350 O GLY B 22 9.066 -1.837 -2.843 1.00 2.40 O ATOM 0 H GLY B 22 6.440 -0.206 -3.507 1.00 1.88 H new ATOM 0 HA2 GLY B 22 6.781 -2.891 -4.611 1.00 2.68 H new ATOM 0 HA3 GLY B 22 7.200 -1.354 -5.340 1.00 2.68 H new ATOM 354 N VAL B 23 9.519 -2.632 -4.897 1.00 2.91 N ATOM 355 CA VAL B 23 10.871 -3.167 -4.618 1.00 3.14 C ATOM 356 C VAL B 23 12.018 -2.215 -4.971 1.00 2.36 C ATOM 357 O VAL B 23 11.831 -1.317 -5.778 1.00 2.25 O ATOM 358 CB VAL B 23 11.119 -4.495 -5.361 1.00 4.52 C ATOM 359 CG1 VAL B 23 10.309 -5.632 -4.722 1.00 5.20 C ATOM 360 CG2 VAL B 23 10.827 -4.416 -6.870 1.00 4.68 C ATOM 0 H VAL B 23 9.265 -2.695 -5.883 1.00 2.91 H new ATOM 0 HA VAL B 23 10.875 -3.313 -3.538 1.00 3.14 H new ATOM 0 HB VAL B 23 12.184 -4.704 -5.261 1.00 4.52 H new ATOM 0 HG11 VAL B 23 10.498 -6.561 -5.261 1.00 5.20 H new ATOM 0 HG12 VAL B 23 10.607 -5.750 -3.680 1.00 5.20 H new ATOM 0 HG13 VAL B 23 9.246 -5.394 -4.771 1.00 5.20 H new ATOM 0 HG21 VAL B 23 11.023 -5.385 -7.330 1.00 4.68 H new ATOM 0 HG22 VAL B 23 9.783 -4.145 -7.025 1.00 4.68 H new ATOM 0 HG23 VAL B 23 11.469 -3.662 -7.326 1.00 4.68 H new ATOM 370 N VAL B 24 13.194 -2.460 -4.375 1.00 2.33 N ATOM 371 CA VAL B 24 14.465 -1.709 -4.478 1.00 1.94 C ATOM 372 C VAL B 24 14.840 -1.246 -5.897 1.00 1.40 C ATOM 373 O VAL B 24 14.500 -1.918 -6.871 1.00 1.47 O ATOM 374 CB VAL B 24 15.611 -2.555 -3.863 1.00 2.61 C ATOM 375 CG1 VAL B 24 15.982 -3.794 -4.696 1.00 4.05 C ATOM 376 CG2 VAL B 24 16.859 -1.728 -3.534 1.00 4.10 C ATOM 0 H VAL B 24 13.294 -3.260 -3.751 1.00 2.33 H new ATOM 0 HA VAL B 24 14.313 -0.786 -3.918 1.00 1.94 H new ATOM 0 HB VAL B 24 15.199 -2.919 -2.922 1.00 2.61 H new ATOM 0 HG11 VAL B 24 16.790 -4.335 -4.203 1.00 4.05 H new ATOM 0 HG12 VAL B 24 15.112 -4.445 -4.787 1.00 4.05 H new ATOM 0 HG13 VAL B 24 16.307 -3.481 -5.688 1.00 4.05 H new ATOM 0 HG21 VAL B 24 17.624 -2.377 -3.107 1.00 4.10 H new ATOM 0 HG22 VAL B 24 17.241 -1.268 -4.445 1.00 4.10 H new ATOM 0 HG23 VAL B 24 16.601 -0.950 -2.815 1.00 4.10 H new ATOM 386 N GLY B 25 15.563 -0.122 -5.996 1.00 1.36 N ATOM 387 CA GLY B 25 16.227 0.314 -7.226 1.00 1.55 C ATOM 388 C GLY B 25 17.660 -0.210 -7.300 1.00 1.84 C ATOM 389 O GLY B 25 17.850 -1.416 -7.446 1.00 2.24 O ATOM 0 H GLY B 25 15.703 0.516 -5.213 1.00 1.36 H new ATOM 0 HA2 GLY B 25 15.664 -0.038 -8.090 1.00 1.55 H new ATOM 0 HA3 GLY B 25 16.233 1.403 -7.272 1.00 1.55 H new ATOM 393 N LEU B 26 18.638 0.702 -7.268 1.00 1.88 N ATOM 394 CA LEU B 26 20.049 0.500 -7.634 1.00 2.42 C ATOM 395 C LEU B 26 20.892 1.758 -7.275 1.00 2.62 C ATOM 396 O LEU B 26 20.296 2.734 -6.805 1.00 2.39 O ATOM 397 CB LEU B 26 20.123 0.091 -9.132 1.00 2.84 C ATOM 398 CG LEU B 26 19.897 1.214 -10.171 1.00 3.11 C ATOM 399 CD1 LEU B 26 20.366 0.724 -11.549 1.00 3.81 C ATOM 400 CD2 LEU B 26 18.423 1.642 -10.288 1.00 2.91 C ATOM 0 H LEU B 26 18.457 1.660 -6.968 1.00 1.88 H new ATOM 0 HA LEU B 26 20.489 -0.313 -7.057 1.00 2.42 H new ATOM 0 HB2 LEU B 26 21.102 -0.351 -9.316 1.00 2.84 H new ATOM 0 HB3 LEU B 26 19.383 -0.690 -9.308 1.00 2.84 H new ATOM 0 HG LEU B 26 20.467 2.079 -9.831 1.00 3.11 H new ATOM 0 HD11 LEU B 26 20.210 1.510 -12.287 1.00 3.81 H new ATOM 0 HD12 LEU B 26 21.426 0.473 -11.505 1.00 3.81 H new ATOM 0 HD13 LEU B 26 19.796 -0.160 -11.834 1.00 3.81 H new ATOM 0 HD21 LEU B 26 18.332 2.432 -11.033 1.00 2.91 H new ATOM 0 HD22 LEU B 26 17.819 0.787 -10.590 1.00 2.91 H new ATOM 0 HD23 LEU B 26 18.073 2.010 -9.324 1.00 2.91 H new ATOM 412 N PRO B 27 22.229 1.769 -7.475 1.00 3.34 N ATOM 413 CA PRO B 27 23.078 2.949 -7.272 1.00 3.85 C ATOM 414 C PRO B 27 23.270 3.776 -8.564 1.00 4.89 C ATOM 415 O PRO B 27 22.810 3.334 -9.645 1.00 5.26 O ATOM 416 CB PRO B 27 24.399 2.351 -6.769 1.00 4.10 C ATOM 417 CG PRO B 27 24.533 1.097 -7.628 1.00 4.55 C ATOM 418 CD PRO B 27 23.085 0.649 -7.853 1.00 3.99 C ATOM 0 HA PRO B 27 22.639 3.661 -6.573 1.00 3.85 H new ATOM 0 HB2 PRO B 27 25.236 3.034 -6.913 1.00 4.10 H new ATOM 0 HB3 PRO B 27 24.360 2.114 -5.706 1.00 4.10 H new ATOM 0 HG2 PRO B 27 25.036 1.310 -8.571 1.00 4.55 H new ATOM 0 HG3 PRO B 27 25.116 0.327 -7.123 1.00 4.55 H new ATOM 0 HD2 PRO B 27 22.924 0.375 -8.896 1.00 3.99 H new ATOM 0 HD3 PRO B 27 22.856 -0.231 -7.253 1.00 3.99 H new ATOM 427 N PRO C 11 -22.949 0.473 3.767 1.00 1.83 N ATOM 428 CA PRO C 11 -21.775 0.427 2.857 1.00 1.69 C ATOM 429 C PRO C 11 -20.817 -0.728 3.229 1.00 1.47 C ATOM 430 O PRO C 11 -20.988 -1.316 4.310 1.00 1.44 O ATOM 431 CB PRO C 11 -21.085 1.797 2.961 1.00 1.75 C ATOM 432 CG PRO C 11 -21.341 2.187 4.415 1.00 1.78 C ATOM 433 CD PRO C 11 -22.756 1.656 4.641 1.00 1.89 C ATOM 0 HA PRO C 11 -22.085 0.232 1.831 1.00 1.69 H new ATOM 0 HB2 PRO C 11 -20.020 1.733 2.740 1.00 1.75 H new ATOM 0 HB3 PRO C 11 -21.512 2.520 2.266 1.00 1.75 H new ATOM 0 HG2 PRO C 11 -20.620 1.730 5.093 1.00 1.78 H new ATOM 0 HG3 PRO C 11 -21.281 3.265 4.565 1.00 1.78 H new ATOM 0 HD2 PRO C 11 -22.898 1.384 5.687 1.00 1.89 H new ATOM 0 HD3 PRO C 11 -23.493 2.425 4.409 1.00 1.89 H new ATOM 443 N PRO C 12 -19.831 -1.034 2.361 1.00 1.39 N ATOM 444 CA PRO C 12 -18.663 -1.857 2.676 1.00 1.25 C ATOM 445 C PRO C 12 -17.801 -1.222 3.790 1.00 1.07 C ATOM 446 O PRO C 12 -18.314 -0.481 4.631 1.00 1.15 O ATOM 447 CB PRO C 12 -17.915 -2.025 1.340 1.00 1.38 C ATOM 448 CG PRO C 12 -18.929 -1.655 0.265 1.00 1.72 C ATOM 449 CD PRO C 12 -19.773 -0.604 0.970 1.00 1.53 C ATOM 0 HA PRO C 12 -18.939 -2.830 3.083 1.00 1.25 H new ATOM 0 HB2 PRO C 12 -17.039 -1.377 1.295 1.00 1.38 H new ATOM 0 HB3 PRO C 12 -17.562 -3.048 1.213 1.00 1.38 H new ATOM 0 HG2 PRO C 12 -18.448 -1.259 -0.629 1.00 1.72 H new ATOM 0 HG3 PRO C 12 -19.524 -2.513 -0.047 1.00 1.72 H new ATOM 0 HD2 PRO C 12 -19.325 0.386 0.882 1.00 1.53 H new ATOM 0 HD3 PRO C 12 -20.770 -0.542 0.535 1.00 1.53 H new ATOM 457 N GLY C 13 -16.500 -1.520 3.836 1.00 0.92 N ATOM 458 CA GLY C 13 -15.559 -0.872 4.761 1.00 0.84 C ATOM 459 C GLY C 13 -15.015 0.471 4.231 1.00 0.76 C ATOM 460 O GLY C 13 -15.405 0.912 3.148 1.00 0.96 O ATOM 0 H GLY C 13 -16.066 -2.219 3.233 1.00 0.92 H new ATOM 0 HA2 GLY C 13 -16.056 -0.704 5.716 1.00 0.84 H new ATOM 0 HA3 GLY C 13 -14.723 -1.546 4.951 1.00 0.84 H new ATOM 464 N PRO C 14 -14.111 1.124 4.986 1.00 0.83 N ATOM 465 CA PRO C 14 -13.410 2.335 4.565 1.00 1.08 C ATOM 466 C PRO C 14 -12.241 2.005 3.627 1.00 1.19 C ATOM 467 O PRO C 14 -11.836 0.857 3.497 1.00 2.30 O ATOM 468 CB PRO C 14 -12.895 2.947 5.872 1.00 1.46 C ATOM 469 CG PRO C 14 -12.570 1.712 6.713 1.00 1.47 C ATOM 470 CD PRO C 14 -13.680 0.735 6.323 1.00 1.11 C ATOM 0 HA PRO C 14 -14.059 3.011 4.009 1.00 1.08 H new ATOM 0 HB2 PRO C 14 -12.015 3.570 5.709 1.00 1.46 H new ATOM 0 HB3 PRO C 14 -13.647 3.576 6.349 1.00 1.46 H new ATOM 0 HG2 PRO C 14 -11.582 1.314 6.482 1.00 1.47 H new ATOM 0 HG3 PRO C 14 -12.583 1.934 7.780 1.00 1.47 H new ATOM 0 HD2 PRO C 14 -13.315 -0.292 6.331 1.00 1.11 H new ATOM 0 HD3 PRO C 14 -14.509 0.785 7.029 1.00 1.11 H new ATOM 478 N GLN C 15 -11.655 3.023 3.002 1.00 0.99 N ATOM 479 CA GLN C 15 -10.326 2.966 2.415 1.00 0.89 C ATOM 480 C GLN C 15 -9.310 2.357 3.393 1.00 0.87 C ATOM 481 O GLN C 15 -9.017 2.941 4.437 1.00 1.47 O ATOM 482 CB GLN C 15 -9.924 4.398 2.003 1.00 1.03 C ATOM 483 CG GLN C 15 -8.521 4.521 1.385 1.00 0.97 C ATOM 484 CD GLN C 15 -8.447 3.945 -0.017 1.00 1.02 C ATOM 485 OE1 GLN C 15 -8.377 4.653 -1.011 1.00 1.44 O ATOM 486 NE2 GLN C 15 -8.491 2.639 -0.137 1.00 0.90 N ATOM 0 H GLN C 15 -12.105 3.931 2.889 1.00 0.99 H new ATOM 0 HA GLN C 15 -10.335 2.319 1.538 1.00 0.89 H new ATOM 0 HB2 GLN C 15 -10.655 4.774 1.287 1.00 1.03 H new ATOM 0 HB3 GLN C 15 -9.977 5.042 2.881 1.00 1.03 H new ATOM 0 HG2 GLN C 15 -8.231 5.571 1.358 1.00 0.97 H new ATOM 0 HG3 GLN C 15 -7.801 4.008 2.023 1.00 0.97 H new ATOM 0 HE21 GLN C 15 -8.549 2.052 0.695 1.00 0.90 H new ATOM 0 HE22 GLN C 15 -8.467 2.211 -1.062 1.00 0.90 H new ATOM 495 N GLY C 16 -8.746 1.211 3.003 1.00 0.69 N ATOM 496 CA GLY C 16 -7.641 0.545 3.694 1.00 0.70 C ATOM 497 C GLY C 16 -6.355 1.372 3.678 1.00 0.77 C ATOM 498 O GLY C 16 -6.204 2.318 2.906 1.00 0.87 O ATOM 0 H GLY C 16 -9.056 0.706 2.172 1.00 0.69 H new ATOM 0 HA2 GLY C 16 -7.929 0.348 4.727 1.00 0.70 H new ATOM 0 HA3 GLY C 16 -7.453 -0.421 3.225 1.00 0.70 H new ATOM 502 N ILE C 17 -5.421 1.017 4.559 1.00 0.85 N ATOM 503 CA ILE C 17 -4.231 1.826 4.862 1.00 0.99 C ATOM 504 C ILE C 17 -3.303 1.911 3.633 1.00 0.91 C ATOM 505 O ILE C 17 -3.195 0.956 2.868 1.00 0.85 O ATOM 506 CB ILE C 17 -3.519 1.287 6.132 1.00 1.20 C ATOM 507 CG1 ILE C 17 -4.379 1.351 7.422 1.00 1.34 C ATOM 508 CG2 ILE C 17 -2.234 2.088 6.414 1.00 1.41 C ATOM 509 CD1 ILE C 17 -5.542 0.351 7.527 1.00 2.67 C ATOM 0 H ILE C 17 -5.466 0.149 5.092 1.00 0.85 H new ATOM 0 HA ILE C 17 -4.536 2.848 5.086 1.00 0.99 H new ATOM 0 HB ILE C 17 -3.313 0.241 5.906 1.00 1.20 H new ATOM 0 HG12 ILE C 17 -3.721 1.199 8.277 1.00 1.34 H new ATOM 0 HG13 ILE C 17 -4.787 2.358 7.509 1.00 1.34 H new ATOM 0 HG21 ILE C 17 -1.749 1.695 7.308 1.00 1.41 H new ATOM 0 HG22 ILE C 17 -1.556 1.999 5.565 1.00 1.41 H new ATOM 0 HG23 ILE C 17 -2.486 3.137 6.569 1.00 1.41 H new ATOM 0 HD11 ILE C 17 -6.064 0.498 8.473 1.00 2.67 H new ATOM 0 HD12 ILE C 17 -6.235 0.511 6.701 1.00 2.67 H new ATOM 0 HD13 ILE C 17 -5.153 -0.666 7.482 1.00 2.67 H new ATOM 521 N ALA C 18 -2.631 3.047 3.433 1.00 1.00 N ATOM 522 CA ALA C 18 -1.703 3.259 2.321 1.00 1.00 C ATOM 523 C ALA C 18 -0.413 2.417 2.426 1.00 1.00 C ATOM 524 O ALA C 18 -0.046 1.933 3.500 1.00 1.20 O ATOM 525 CB ALA C 18 -1.392 4.760 2.237 1.00 1.20 C ATOM 0 H ALA C 18 -2.718 3.856 4.048 1.00 1.00 H new ATOM 0 HA ALA C 18 -2.183 2.918 1.404 1.00 1.00 H new ATOM 0 HB1 ALA C 18 -0.701 4.943 1.414 1.00 1.20 H new ATOM 0 HB2 ALA C 18 -2.315 5.314 2.066 1.00 1.20 H new ATOM 0 HB3 ALA C 18 -0.939 5.091 3.172 1.00 1.20 H new ATOM 531 N GLY C 19 0.313 2.299 1.308 1.00 0.93 N ATOM 532 CA GLY C 19 1.665 1.753 1.270 1.00 0.95 C ATOM 533 C GLY C 19 2.681 2.886 1.164 1.00 0.82 C ATOM 534 O GLY C 19 2.434 3.914 0.541 1.00 1.01 O ATOM 0 H GLY C 19 -0.033 2.586 0.392 1.00 0.93 H new ATOM 0 HA2 GLY C 19 1.855 1.166 2.169 1.00 0.95 H new ATOM 0 HA3 GLY C 19 1.770 1.078 0.420 1.00 0.95 H new ATOM 538 N GLN C 20 3.867 2.670 1.724 1.00 0.89 N ATOM 539 CA GLN C 20 4.929 3.675 1.741 1.00 1.00 C ATOM 540 C GLN C 20 5.876 3.492 0.539 1.00 0.87 C ATOM 541 O GLN C 20 5.600 2.725 -0.383 1.00 0.82 O ATOM 542 CB GLN C 20 5.666 3.624 3.100 1.00 1.44 C ATOM 543 CG GLN C 20 4.749 3.623 4.344 1.00 1.85 C ATOM 544 CD GLN C 20 3.696 4.730 4.327 1.00 3.50 C ATOM 545 OE1 GLN C 20 2.594 4.546 3.854 1.00 4.53 O ATOM 546 NE2 GLN C 20 3.996 5.921 4.793 1.00 4.77 N ATOM 0 H GLN C 20 4.121 1.793 2.180 1.00 0.89 H new ATOM 0 HA GLN C 20 4.496 4.670 1.638 1.00 1.00 H new ATOM 0 HB2 GLN C 20 6.287 2.729 3.125 1.00 1.44 H new ATOM 0 HB3 GLN C 20 6.338 4.480 3.164 1.00 1.44 H new ATOM 0 HG2 GLN C 20 4.248 2.657 4.415 1.00 1.85 H new ATOM 0 HG3 GLN C 20 5.363 3.731 5.238 1.00 1.85 H new ATOM 0 HE21 GLN C 20 4.918 6.094 5.194 1.00 4.77 H new ATOM 0 HE22 GLN C 20 3.307 6.672 4.754 1.00 4.77 H new ATOM 555 N ARG C 21 7.025 4.171 0.555 1.00 1.02 N ATOM 556 CA ARG C 21 8.126 3.921 -0.382 1.00 1.06 C ATOM 557 C ARG C 21 8.688 2.504 -0.201 1.00 0.91 C ATOM 558 O ARG C 21 8.610 1.917 0.883 1.00 0.99 O ATOM 559 CB ARG C 21 9.185 5.013 -0.169 1.00 1.36 C ATOM 560 CG ARG C 21 10.292 5.169 -1.237 1.00 1.80 C ATOM 561 CD ARG C 21 11.634 5.552 -0.585 1.00 1.53 C ATOM 562 NE ARG C 21 12.467 6.439 -1.413 1.00 2.25 N ATOM 563 CZ ARG C 21 13.757 6.278 -1.683 1.00 3.02 C ATOM 564 NH1 ARG C 21 14.387 5.141 -1.506 1.00 3.71 N ATOM 565 NH2 ARG C 21 14.458 7.271 -2.164 1.00 3.80 N ATOM 0 H ARG C 21 7.221 4.916 1.223 1.00 1.02 H new ATOM 0 HA ARG C 21 7.775 3.969 -1.413 1.00 1.06 H new ATOM 0 HB2 ARG C 21 8.667 5.968 -0.083 1.00 1.36 H new ATOM 0 HB3 ARG C 21 9.670 4.826 0.789 1.00 1.36 H new ATOM 0 HG2 ARG C 21 10.404 4.236 -1.789 1.00 1.80 H new ATOM 0 HG3 ARG C 21 10.002 5.933 -1.958 1.00 1.80 H new ATOM 0 HD2 ARG C 21 11.437 6.041 0.369 1.00 1.53 H new ATOM 0 HD3 ARG C 21 12.194 4.642 -0.367 1.00 1.53 H new ATOM 0 HE ARG C 21 12.009 7.256 -1.818 1.00 2.25 H new ATOM 0 HH11 ARG C 21 13.884 4.330 -1.146 1.00 3.71 H new ATOM 0 HH12 ARG C 21 15.380 5.068 -1.729 1.00 3.71 H new ATOM 0 HH21 ARG C 21 14.014 8.174 -2.333 1.00 3.80 H new ATOM 0 HH22 ARG C 21 15.449 7.143 -2.370 1.00 3.80 H new ATOM 579 N GLY C 22 9.283 1.964 -1.264 1.00 0.97 N ATOM 580 CA GLY C 22 10.134 0.779 -1.202 1.00 1.02 C ATOM 581 C GLY C 22 11.551 1.126 -0.752 1.00 0.96 C ATOM 582 O GLY C 22 11.833 2.240 -0.315 1.00 1.04 O ATOM 0 H GLY C 22 9.185 2.344 -2.206 1.00 0.97 H new ATOM 0 HA2 GLY C 22 9.700 0.055 -0.513 1.00 1.02 H new ATOM 0 HA3 GLY C 22 10.169 0.304 -2.183 1.00 1.02 H new ATOM 586 N VAL C 23 12.434 0.141 -0.838 1.00 1.03 N ATOM 587 CA VAL C 23 13.792 0.196 -0.279 1.00 1.15 C ATOM 588 C VAL C 23 14.692 1.172 -1.056 1.00 1.06 C ATOM 589 O VAL C 23 14.674 1.184 -2.282 1.00 1.09 O ATOM 590 CB VAL C 23 14.444 -1.211 -0.241 1.00 1.42 C ATOM 591 CG1 VAL C 23 15.634 -1.235 0.728 1.00 1.79 C ATOM 592 CG2 VAL C 23 13.454 -2.309 0.196 1.00 1.53 C ATOM 0 H VAL C 23 12.229 -0.741 -1.307 1.00 1.03 H new ATOM 0 HA VAL C 23 13.696 0.564 0.743 1.00 1.15 H new ATOM 0 HB VAL C 23 14.773 -1.416 -1.260 1.00 1.42 H new ATOM 0 HG11 VAL C 23 16.075 -2.232 0.738 1.00 1.79 H new ATOM 0 HG12 VAL C 23 16.381 -0.511 0.404 1.00 1.79 H new ATOM 0 HG13 VAL C 23 15.292 -0.980 1.731 1.00 1.79 H new ATOM 0 HG21 VAL C 23 13.961 -3.274 0.206 1.00 1.53 H new ATOM 0 HG22 VAL C 23 13.081 -2.085 1.195 1.00 1.53 H new ATOM 0 HG23 VAL C 23 12.619 -2.345 -0.504 1.00 1.53 H new ATOM 602 N VAL C 24 15.473 1.970 -0.330 1.00 1.23 N ATOM 603 CA VAL C 24 16.665 2.692 -0.798 1.00 1.46 C ATOM 604 C VAL C 24 17.587 1.817 -1.657 1.00 1.10 C ATOM 605 O VAL C 24 18.010 0.746 -1.221 1.00 1.41 O ATOM 606 CB VAL C 24 17.427 3.324 0.394 1.00 2.08 C ATOM 607 CG1 VAL C 24 17.831 2.313 1.483 1.00 3.78 C ATOM 608 CG2 VAL C 24 18.663 4.132 -0.020 1.00 2.45 C ATOM 0 H VAL C 24 15.284 2.143 0.657 1.00 1.23 H new ATOM 0 HA VAL C 24 16.318 3.496 -1.447 1.00 1.46 H new ATOM 0 HB VAL C 24 16.692 4.009 0.817 1.00 2.08 H new ATOM 0 HG11 VAL C 24 18.360 2.832 2.283 1.00 3.78 H new ATOM 0 HG12 VAL C 24 16.937 1.837 1.887 1.00 3.78 H new ATOM 0 HG13 VAL C 24 18.482 1.553 1.051 1.00 3.78 H new ATOM 0 HG21 VAL C 24 19.143 4.543 0.868 1.00 2.45 H new ATOM 0 HG22 VAL C 24 19.364 3.482 -0.544 1.00 2.45 H new ATOM 0 HG23 VAL C 24 18.361 4.946 -0.679 1.00 2.45 H new ATOM 618 N GLY C 25 17.887 2.274 -2.873 1.00 1.00 N ATOM 619 CA GLY C 25 18.759 1.561 -3.808 1.00 1.38 C ATOM 620 C GLY C 25 20.223 1.969 -3.680 1.00 2.11 C ATOM 621 O GLY C 25 20.540 3.151 -3.790 1.00 3.63 O ATOM 0 H GLY C 25 17.529 3.156 -3.240 1.00 1.00 H new ATOM 0 HA2 GLY C 25 18.669 0.488 -3.635 1.00 1.38 H new ATOM 0 HA3 GLY C 25 18.422 1.749 -4.827 1.00 1.38 H new ATOM 625 N LEU C 26 21.099 0.973 -3.514 1.00 1.81 N ATOM 626 CA LEU C 26 22.467 0.956 -4.039 1.00 3.22 C ATOM 627 C LEU C 26 22.787 -0.445 -4.609 1.00 4.42 C ATOM 628 O LEU C 26 21.823 -1.231 -4.768 1.00 5.08 O ATOM 629 CB LEU C 26 23.491 1.377 -2.963 1.00 3.28 C ATOM 630 CG LEU C 26 23.250 2.710 -2.241 1.00 5.19 C ATOM 631 CD1 LEU C 26 24.079 2.715 -0.964 1.00 6.53 C ATOM 632 CD2 LEU C 26 23.661 3.890 -3.117 1.00 7.05 C ATOM 0 H LEU C 26 20.867 0.128 -2.992 1.00 1.81 H new ATOM 0 HA LEU C 26 22.541 1.686 -4.845 1.00 3.22 H new ATOM 0 HB2 LEU C 26 23.532 0.589 -2.211 1.00 3.28 H new ATOM 0 HB3 LEU C 26 24.474 1.421 -3.432 1.00 3.28 H new ATOM 0 HG LEU C 26 22.188 2.810 -2.016 1.00 5.19 H new ATOM 0 HD11 LEU C 26 23.924 3.654 -0.433 1.00 6.53 H new ATOM 0 HD12 LEU C 26 23.773 1.884 -0.328 1.00 6.53 H new ATOM 0 HD13 LEU C 26 25.135 2.610 -1.215 1.00 6.53 H new ATOM 0 HD21 LEU C 26 23.480 4.822 -2.581 1.00 7.05 H new ATOM 0 HD22 LEU C 26 24.721 3.811 -3.360 1.00 7.05 H new ATOM 0 HD23 LEU C 26 23.077 3.881 -4.037 1.00 7.05 H new