USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=1 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= 0.968 K(o=1.9,f=-0.21) USER MOD Set 1.2: C 15 GLN : amide:sc= 0.915 K(o=1.9,f=-0.21) USER MOD Single : A 15 GLN : amide:sc= -0.472! C(o=-0.47!,f=-2.9!) USER MOD Single : B 15 GLN : amide:sc= -1.52 X(o=-1.5,f=-1.3) USER MOD Single : B 20 GLN :FLIP amide:sc= 0.0136 F(o=-0.83!,f=0.014) USER MOD Single : C 20 GLN : amide:sc= -0.971 K(o=-0.97,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -19.363 -9.127 6.713 1.00 3.11 N ATOM 2 CA GLY A 13 -19.451 -8.455 5.398 1.00 2.50 C ATOM 3 C GLY A 13 -18.156 -8.670 4.637 1.00 2.18 C ATOM 4 O GLY A 13 -17.333 -9.433 5.135 1.00 2.38 O ATOM 0 HA2 GLY A 13 -20.291 -8.853 4.829 1.00 2.50 H new ATOM 0 HA3 GLY A 13 -19.634 -7.389 5.533 1.00 2.50 H new ATOM 8 N PRO A 14 -17.960 -7.987 3.496 1.00 1.89 N ATOM 9 CA PRO A 14 -16.660 -7.864 2.848 1.00 1.67 C ATOM 10 C PRO A 14 -15.751 -6.929 3.668 1.00 1.56 C ATOM 11 O PRO A 14 -16.077 -6.553 4.793 1.00 2.09 O ATOM 12 CB PRO A 14 -16.989 -7.316 1.451 1.00 1.75 C ATOM 13 CG PRO A 14 -18.178 -6.400 1.726 1.00 1.92 C ATOM 14 CD PRO A 14 -18.946 -7.159 2.810 1.00 1.99 C ATOM 0 HA PRO A 14 -16.110 -8.802 2.776 1.00 1.67 H new ATOM 0 HB2 PRO A 14 -16.149 -6.772 1.021 1.00 1.75 H new ATOM 0 HB3 PRO A 14 -17.244 -8.113 0.752 1.00 1.75 H new ATOM 0 HG2 PRO A 14 -17.860 -5.416 2.070 1.00 1.92 H new ATOM 0 HG3 PRO A 14 -18.784 -6.245 0.834 1.00 1.92 H new ATOM 0 HD2 PRO A 14 -19.426 -6.469 3.504 1.00 1.99 H new ATOM 0 HD3 PRO A 14 -19.734 -7.772 2.373 1.00 1.99 H new ATOM 22 N GLN A 15 -14.623 -6.537 3.086 1.00 1.21 N ATOM 23 CA GLN A 15 -13.717 -5.495 3.575 1.00 1.05 C ATOM 24 C GLN A 15 -14.115 -4.092 3.069 1.00 0.93 C ATOM 25 O GLN A 15 -15.188 -3.897 2.500 1.00 1.28 O ATOM 26 CB GLN A 15 -12.234 -5.883 3.320 1.00 1.49 C ATOM 27 CG GLN A 15 -11.907 -6.750 2.092 1.00 1.37 C ATOM 28 CD GLN A 15 -12.669 -6.360 0.832 1.00 2.07 C ATOM 29 OE1 GLN A 15 -13.584 -7.050 0.419 1.00 3.14 O ATOM 30 NE2 GLN A 15 -12.420 -5.231 0.219 1.00 2.46 N ATOM 0 H GLN A 15 -14.296 -6.957 2.216 1.00 1.21 H new ATOM 0 HA GLN A 15 -13.819 -5.427 4.658 1.00 1.05 H new ATOM 0 HB2 GLN A 15 -11.659 -4.961 3.238 1.00 1.49 H new ATOM 0 HB3 GLN A 15 -11.871 -6.408 4.204 1.00 1.49 H new ATOM 0 HG2 GLN A 15 -10.838 -6.687 1.891 1.00 1.37 H new ATOM 0 HG3 GLN A 15 -12.126 -7.791 2.328 1.00 1.37 H new ATOM 0 HE21 GLN A 15 -11.660 -4.632 0.542 1.00 2.46 H new ATOM 0 HE22 GLN A 15 -12.986 -4.950 -0.582 1.00 2.46 H new ATOM 39 N GLY A 16 -13.274 -3.091 3.341 1.00 0.80 N ATOM 40 CA GLY A 16 -13.264 -1.773 2.690 1.00 0.83 C ATOM 41 C GLY A 16 -12.309 -1.678 1.498 1.00 0.94 C ATOM 42 O GLY A 16 -11.752 -2.682 1.056 1.00 1.32 O ATOM 0 H GLY A 16 -12.548 -3.178 4.052 1.00 0.80 H new ATOM 0 HA2 GLY A 16 -14.274 -1.537 2.354 1.00 0.83 H new ATOM 0 HA3 GLY A 16 -12.988 -1.017 3.425 1.00 0.83 H new ATOM 46 N ILE A 17 -12.113 -0.469 0.960 1.00 0.98 N ATOM 47 CA ILE A 17 -11.329 -0.254 -0.278 1.00 1.14 C ATOM 48 C ILE A 17 -9.875 -0.697 -0.076 1.00 1.04 C ATOM 49 O ILE A 17 -9.292 -0.409 0.965 1.00 1.03 O ATOM 50 CB ILE A 17 -11.348 1.218 -0.780 1.00 1.43 C ATOM 51 CG1 ILE A 17 -12.603 2.018 -0.371 1.00 1.60 C ATOM 52 CG2 ILE A 17 -11.144 1.229 -2.307 1.00 1.84 C ATOM 53 CD1 ILE A 17 -12.563 3.492 -0.791 1.00 2.06 C ATOM 0 H ILE A 17 -12.488 0.390 1.363 1.00 0.98 H new ATOM 0 HA ILE A 17 -11.812 -0.862 -1.043 1.00 1.14 H new ATOM 0 HB ILE A 17 -10.527 1.735 -0.284 1.00 1.43 H new ATOM 0 HG12 ILE A 17 -13.482 1.548 -0.813 1.00 1.60 H new ATOM 0 HG13 ILE A 17 -12.721 1.962 0.711 1.00 1.60 H new ATOM 0 HG21 ILE A 17 -11.156 2.257 -2.668 1.00 1.84 H new ATOM 0 HG22 ILE A 17 -10.185 0.770 -2.549 1.00 1.84 H new ATOM 0 HG23 ILE A 17 -11.946 0.667 -2.785 1.00 1.84 H new ATOM 0 HD11 ILE A 17 -13.479 3.987 -0.468 1.00 2.06 H new ATOM 0 HD12 ILE A 17 -11.705 3.979 -0.328 1.00 2.06 H new ATOM 0 HD13 ILE A 17 -12.477 3.559 -1.876 1.00 2.06 H new ATOM 65 N ALA A 18 -9.258 -1.341 -1.068 1.00 1.12 N ATOM 66 CA ALA A 18 -7.819 -1.587 -1.066 1.00 1.19 C ATOM 67 C ALA A 18 -7.047 -0.264 -0.951 1.00 1.27 C ATOM 68 O ALA A 18 -7.365 0.711 -1.639 1.00 1.82 O ATOM 69 CB ALA A 18 -7.433 -2.346 -2.341 1.00 1.42 C ATOM 0 H ALA A 18 -9.740 -1.704 -1.890 1.00 1.12 H new ATOM 0 HA ALA A 18 -7.555 -2.197 -0.202 1.00 1.19 H new ATOM 0 HB1 ALA A 18 -6.359 -2.531 -2.343 1.00 1.42 H new ATOM 0 HB2 ALA A 18 -7.965 -3.297 -2.374 1.00 1.42 H new ATOM 0 HB3 ALA A 18 -7.700 -1.750 -3.214 1.00 1.42 H new ATOM 75 N GLY A 19 -6.059 -0.253 -0.059 1.00 0.87 N ATOM 76 CA GLY A 19 -5.136 0.840 0.233 1.00 0.85 C ATOM 77 C GLY A 19 -4.418 1.377 -0.995 1.00 0.88 C ATOM 78 O GLY A 19 -4.104 0.647 -1.935 1.00 1.23 O ATOM 0 H GLY A 19 -5.869 -1.070 0.522 1.00 0.87 H new ATOM 0 HA2 GLY A 19 -5.687 1.653 0.705 1.00 0.85 H new ATOM 0 HA3 GLY A 19 -4.395 0.496 0.955 1.00 0.85 H new ATOM 82 N GLN A 20 -4.145 2.679 -0.963 1.00 0.85 N ATOM 83 CA GLN A 20 -3.514 3.362 -2.088 1.00 0.90 C ATOM 84 C GLN A 20 -2.047 2.914 -2.158 1.00 0.85 C ATOM 85 O GLN A 20 -1.344 2.951 -1.147 1.00 0.90 O ATOM 86 CB GLN A 20 -3.686 4.886 -1.951 1.00 0.98 C ATOM 87 CG GLN A 20 -5.165 5.338 -1.905 1.00 1.04 C ATOM 88 CD GLN A 20 -5.971 4.943 -3.146 1.00 2.26 C ATOM 89 OE1 GLN A 20 -5.466 4.892 -4.255 1.00 3.20 O ATOM 90 NE2 GLN A 20 -7.238 4.617 -3.016 1.00 2.86 N ATOM 0 H GLN A 20 -4.352 3.283 -0.168 1.00 0.85 H new ATOM 0 HA GLN A 20 -3.991 3.095 -3.031 1.00 0.90 H new ATOM 0 HB2 GLN A 20 -3.184 5.220 -1.043 1.00 0.98 H new ATOM 0 HB3 GLN A 20 -3.190 5.376 -2.789 1.00 0.98 H new ATOM 0 HG2 GLN A 20 -5.639 4.908 -1.023 1.00 1.04 H new ATOM 0 HG3 GLN A 20 -5.201 6.421 -1.790 1.00 1.04 H new ATOM 0 HE21 GLN A 20 -7.682 4.652 -2.098 1.00 2.86 H new ATOM 0 HE22 GLN A 20 -7.777 4.329 -3.833 1.00 2.86 H new ATOM 99 N ARG A 21 -1.611 2.415 -3.320 1.00 0.93 N ATOM 100 CA ARG A 21 -0.315 1.751 -3.483 1.00 0.96 C ATOM 101 C ARG A 21 0.846 2.672 -3.076 1.00 0.86 C ATOM 102 O ARG A 21 0.879 3.845 -3.439 1.00 0.96 O ATOM 103 CB ARG A 21 -0.193 1.227 -4.923 1.00 1.26 C ATOM 104 CG ARG A 21 1.175 0.601 -5.239 1.00 1.54 C ATOM 105 CD ARG A 21 1.137 -0.238 -6.527 1.00 1.93 C ATOM 106 NE ARG A 21 2.218 0.160 -7.450 1.00 3.01 N ATOM 107 CZ ARG A 21 2.453 -0.319 -8.665 1.00 3.78 C ATOM 108 NH1 ARG A 21 1.759 -1.310 -9.191 1.00 3.68 N ATOM 109 NH2 ARG A 21 3.416 0.212 -9.389 1.00 5.19 N ATOM 0 H ARG A 21 -2.154 2.462 -4.182 1.00 0.93 H new ATOM 0 HA ARG A 21 -0.255 0.896 -2.809 1.00 0.96 H new ATOM 0 HB2 ARG A 21 -0.971 0.484 -5.097 1.00 1.26 H new ATOM 0 HB3 ARG A 21 -0.376 2.048 -5.616 1.00 1.26 H new ATOM 0 HG2 ARG A 21 1.920 1.390 -5.341 1.00 1.54 H new ATOM 0 HG3 ARG A 21 1.488 -0.027 -4.405 1.00 1.54 H new ATOM 0 HD2 ARG A 21 1.236 -1.295 -6.280 1.00 1.93 H new ATOM 0 HD3 ARG A 21 0.171 -0.114 -7.017 1.00 1.93 H new ATOM 0 HE ARG A 21 2.855 0.884 -7.117 1.00 3.01 H new ATOM 0 HH11 ARG A 21 1.004 -1.743 -8.659 1.00 3.68 H new ATOM 0 HH12 ARG A 21 1.978 -1.644 -10.130 1.00 3.68 H new ATOM 0 HH21 ARG A 21 3.971 0.982 -9.014 1.00 5.19 H new ATOM 0 HH22 ARG A 21 3.608 -0.146 -10.325 1.00 5.19 H new ATOM 123 N GLY A 22 1.812 2.097 -2.350 1.00 0.89 N ATOM 124 CA GLY A 22 2.892 2.814 -1.674 1.00 1.03 C ATOM 125 C GLY A 22 3.884 3.523 -2.588 1.00 1.22 C ATOM 126 O GLY A 22 4.017 3.226 -3.777 1.00 1.54 O ATOM 0 H GLY A 22 1.862 1.087 -2.214 1.00 0.89 H new ATOM 0 HA2 GLY A 22 2.451 3.552 -1.004 1.00 1.03 H new ATOM 0 HA3 GLY A 22 3.440 2.107 -1.052 1.00 1.03 H new ATOM 130 N VAL A 23 4.626 4.434 -1.965 1.00 1.36 N ATOM 131 CA VAL A 23 5.599 5.337 -2.581 1.00 1.74 C ATOM 132 C VAL A 23 6.777 4.527 -3.119 1.00 1.52 C ATOM 133 O VAL A 23 7.316 3.662 -2.433 1.00 1.36 O ATOM 134 CB VAL A 23 6.081 6.406 -1.570 1.00 2.24 C ATOM 135 CG1 VAL A 23 7.033 7.413 -2.231 1.00 2.83 C ATOM 136 CG2 VAL A 23 4.900 7.157 -0.932 1.00 2.45 C ATOM 0 H VAL A 23 4.562 4.571 -0.956 1.00 1.36 H new ATOM 0 HA VAL A 23 5.120 5.861 -3.408 1.00 1.74 H new ATOM 0 HB VAL A 23 6.619 5.874 -0.786 1.00 2.24 H new ATOM 0 HG11 VAL A 23 7.353 8.150 -1.494 1.00 2.83 H new ATOM 0 HG12 VAL A 23 7.905 6.888 -2.621 1.00 2.83 H new ATOM 0 HG13 VAL A 23 6.518 7.918 -3.049 1.00 2.83 H new ATOM 0 HG21 VAL A 23 5.278 7.899 -0.228 1.00 2.45 H new ATOM 0 HG22 VAL A 23 4.323 7.656 -1.710 1.00 2.45 H new ATOM 0 HG23 VAL A 23 4.261 6.449 -0.404 1.00 2.45 H new ATOM 146 N VAL A 24 7.163 4.806 -4.362 1.00 1.65 N ATOM 147 CA VAL A 24 8.181 4.057 -5.118 1.00 1.52 C ATOM 148 C VAL A 24 9.531 3.995 -4.375 1.00 1.24 C ATOM 149 O VAL A 24 9.924 4.936 -3.679 1.00 1.31 O ATOM 150 CB VAL A 24 8.378 4.619 -6.553 1.00 1.89 C ATOM 151 CG1 VAL A 24 8.893 3.525 -7.504 1.00 2.24 C ATOM 152 CG2 VAL A 24 7.064 5.151 -7.165 1.00 2.58 C ATOM 0 H VAL A 24 6.768 5.582 -4.893 1.00 1.65 H new ATOM 0 HA VAL A 24 7.800 3.040 -5.206 1.00 1.52 H new ATOM 0 HB VAL A 24 9.096 5.433 -6.451 1.00 1.89 H new ATOM 0 HG11 VAL A 24 9.023 3.943 -8.502 1.00 2.24 H new ATOM 0 HG12 VAL A 24 9.849 3.148 -7.141 1.00 2.24 H new ATOM 0 HG13 VAL A 24 8.172 2.708 -7.543 1.00 2.24 H new ATOM 0 HG21 VAL A 24 7.258 5.532 -8.168 1.00 2.58 H new ATOM 0 HG22 VAL A 24 6.334 4.343 -7.218 1.00 2.58 H new ATOM 0 HG23 VAL A 24 6.671 5.954 -6.541 1.00 2.58 H new ATOM 162 N GLY A 25 10.247 2.874 -4.527 1.00 1.08 N ATOM 163 CA GLY A 25 11.673 2.800 -4.191 1.00 0.91 C ATOM 164 C GLY A 25 12.542 3.564 -5.199 1.00 0.99 C ATOM 165 O GLY A 25 12.046 4.128 -6.173 1.00 1.46 O ATOM 0 H GLY A 25 9.858 2.001 -4.883 1.00 1.08 H new ATOM 0 HA2 GLY A 25 11.832 3.208 -3.193 1.00 0.91 H new ATOM 0 HA3 GLY A 25 11.985 1.756 -4.162 1.00 0.91 H new ATOM 169 N LEU A 26 13.845 3.637 -4.927 1.00 0.84 N ATOM 170 CA LEU A 26 14.836 4.299 -5.776 1.00 1.02 C ATOM 171 C LEU A 26 16.018 3.346 -6.022 1.00 0.86 C ATOM 172 O LEU A 26 16.232 2.459 -5.194 1.00 0.69 O ATOM 173 CB LEU A 26 15.356 5.573 -5.083 1.00 1.38 C ATOM 174 CG LEU A 26 14.358 6.738 -4.920 1.00 1.73 C ATOM 175 CD1 LEU A 26 13.367 6.548 -3.758 1.00 2.53 C ATOM 176 CD2 LEU A 26 15.155 8.019 -4.641 1.00 2.90 C ATOM 0 H LEU A 26 14.252 3.226 -4.087 1.00 0.84 H new ATOM 0 HA LEU A 26 14.369 4.566 -6.724 1.00 1.02 H new ATOM 0 HB2 LEU A 26 15.718 5.296 -4.093 1.00 1.38 H new ATOM 0 HB3 LEU A 26 16.215 5.939 -5.646 1.00 1.38 H new ATOM 0 HG LEU A 26 13.779 6.787 -5.842 1.00 1.73 H new ATOM 0 HD11 LEU A 26 12.698 7.407 -3.706 1.00 2.53 H new ATOM 0 HD12 LEU A 26 12.783 5.642 -3.922 1.00 2.53 H new ATOM 0 HD13 LEU A 26 13.917 6.460 -2.821 1.00 2.53 H new ATOM 0 HD21 LEU A 26 14.468 8.857 -4.522 1.00 2.90 H new ATOM 0 HD22 LEU A 26 15.736 7.894 -3.727 1.00 2.90 H new ATOM 0 HD23 LEU A 26 15.828 8.218 -5.475 1.00 2.90 H new ATOM 188 N PRO A 27 16.792 3.526 -7.107 1.00 1.12 N ATOM 189 CA PRO A 27 18.129 2.961 -7.229 1.00 1.28 C ATOM 190 C PRO A 27 19.117 3.804 -6.409 1.00 1.49 C ATOM 191 O PRO A 27 18.703 4.630 -5.589 1.00 1.62 O ATOM 192 CB PRO A 27 18.405 3.007 -8.737 1.00 1.68 C ATOM 193 CG PRO A 27 17.751 4.326 -9.145 1.00 1.77 C ATOM 194 CD PRO A 27 16.507 4.381 -8.254 1.00 1.46 C ATOM 0 HA PRO A 27 18.228 1.946 -6.845 1.00 1.28 H new ATOM 0 HB2 PRO A 27 19.473 2.997 -8.956 1.00 1.68 H new ATOM 0 HB3 PRO A 27 17.965 2.156 -9.258 1.00 1.68 H new ATOM 0 HG2 PRO A 27 18.411 5.175 -8.970 1.00 1.77 H new ATOM 0 HG3 PRO A 27 17.491 4.337 -10.203 1.00 1.77 H new ATOM 0 HD2 PRO A 27 16.300 5.403 -7.936 1.00 1.46 H new ATOM 0 HD3 PRO A 27 15.626 4.030 -8.792 1.00 1.46 H new ATOM 202 N GLY A 28 20.413 3.608 -6.660 1.00 1.78 N ATOM 203 CA GLY A 28 21.417 4.657 -6.418 1.00 2.29 C ATOM 204 C GLY A 28 21.281 5.835 -7.385 1.00 2.97 C ATOM 205 O GLY A 28 21.126 5.575 -8.600 1.00 3.35 O ATOM 206 OXT GLY A 28 21.347 6.984 -6.895 1.00 3.38 O ATOM 0 H GLY A 28 20.795 2.737 -7.029 1.00 1.78 H new ATOM 0 HA2 GLY A 28 21.320 5.019 -5.394 1.00 2.29 H new ATOM 0 HA3 GLY A 28 22.415 4.228 -6.511 1.00 2.29 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -19.977 -1.984 8.423 1.00 2.25 N ATOM 212 CA PRO B 12 -20.287 -2.283 7.009 1.00 1.87 C ATOM 213 C PRO B 12 -19.485 -3.506 6.526 1.00 1.51 C ATOM 214 O PRO B 12 -19.623 -4.565 7.135 1.00 1.51 O ATOM 215 CB PRO B 12 -20.058 -0.944 6.287 1.00 2.17 C ATOM 216 CG PRO B 12 -20.468 0.109 7.326 1.00 2.61 C ATOM 217 CD PRO B 12 -20.631 -0.678 8.630 1.00 2.52 C ATOM 0 HA PRO B 12 -21.308 -2.607 6.807 1.00 1.87 H new ATOM 0 HB2 PRO B 12 -19.017 -0.825 5.986 1.00 2.17 H new ATOM 0 HB3 PRO B 12 -20.662 -0.869 5.382 1.00 2.17 H new ATOM 0 HG2 PRO B 12 -19.710 0.886 7.424 1.00 2.61 H new ATOM 0 HG3 PRO B 12 -21.397 0.604 7.043 1.00 2.61 H new ATOM 0 HD2 PRO B 12 -20.174 -0.144 9.463 1.00 2.52 H new ATOM 0 HD3 PRO B 12 -21.685 -0.808 8.874 1.00 2.52 H new ATOM 225 N GLY B 13 -18.552 -3.354 5.579 1.00 1.31 N ATOM 226 CA GLY B 13 -17.191 -3.842 5.839 1.00 1.02 C ATOM 227 C GLY B 13 -16.555 -3.108 7.048 1.00 1.21 C ATOM 228 O GLY B 13 -17.091 -2.073 7.463 1.00 1.57 O ATOM 0 H GLY B 13 -18.700 -2.919 4.668 1.00 1.31 H new ATOM 0 HA2 GLY B 13 -17.217 -4.914 6.033 1.00 1.02 H new ATOM 0 HA3 GLY B 13 -16.573 -3.694 4.954 1.00 1.02 H new ATOM 232 N PRO B 14 -15.476 -3.644 7.647 1.00 1.30 N ATOM 233 CA PRO B 14 -14.765 -3.044 8.776 1.00 1.73 C ATOM 234 C PRO B 14 -13.823 -1.913 8.337 1.00 1.85 C ATOM 235 O PRO B 14 -13.897 -0.816 8.876 1.00 3.21 O ATOM 236 CB PRO B 14 -13.984 -4.207 9.406 1.00 2.03 C ATOM 237 CG PRO B 14 -13.734 -5.166 8.237 1.00 1.79 C ATOM 238 CD PRO B 14 -14.987 -4.984 7.387 1.00 1.35 C ATOM 0 HA PRO B 14 -15.455 -2.576 9.479 1.00 1.73 H new ATOM 0 HB2 PRO B 14 -13.048 -3.865 9.848 1.00 2.03 H new ATOM 0 HB3 PRO B 14 -14.556 -4.687 10.200 1.00 2.03 H new ATOM 0 HG2 PRO B 14 -12.829 -4.908 7.687 1.00 1.79 H new ATOM 0 HG3 PRO B 14 -13.619 -6.196 8.575 1.00 1.79 H new ATOM 0 HD2 PRO B 14 -14.759 -5.114 6.329 1.00 1.35 H new ATOM 0 HD3 PRO B 14 -15.741 -5.728 7.645 1.00 1.35 H new ATOM 246 N GLN B 15 -12.959 -2.188 7.356 1.00 1.22 N ATOM 247 CA GLN B 15 -11.769 -1.448 6.919 1.00 0.98 C ATOM 248 C GLN B 15 -11.157 -2.290 5.779 1.00 0.77 C ATOM 249 O GLN B 15 -11.516 -3.464 5.627 1.00 1.09 O ATOM 250 CB GLN B 15 -10.831 -1.194 8.126 1.00 1.24 C ATOM 251 CG GLN B 15 -9.486 -0.479 7.854 1.00 1.44 C ATOM 252 CD GLN B 15 -8.292 -1.369 7.474 1.00 2.67 C ATOM 253 OE1 GLN B 15 -7.254 -0.891 7.039 1.00 3.74 O ATOM 254 NE2 GLN B 15 -8.363 -2.674 7.599 1.00 3.73 N ATOM 0 H GLN B 15 -13.089 -3.024 6.787 1.00 1.22 H new ATOM 0 HA GLN B 15 -11.984 -0.450 6.538 1.00 0.98 H new ATOM 0 HB2 GLN B 15 -11.381 -0.605 8.860 1.00 1.24 H new ATOM 0 HB3 GLN B 15 -10.612 -2.156 8.589 1.00 1.24 H new ATOM 0 HG2 GLN B 15 -9.641 0.242 7.052 1.00 1.44 H new ATOM 0 HG3 GLN B 15 -9.217 0.088 8.745 1.00 1.44 H new ATOM 0 HE21 GLN B 15 -9.214 -3.106 7.959 1.00 3.73 H new ATOM 0 HE22 GLN B 15 -7.567 -3.256 7.336 1.00 3.73 H new ATOM 263 N GLY B 16 -10.311 -1.705 4.929 1.00 0.65 N ATOM 264 CA GLY B 16 -9.866 -2.344 3.685 1.00 0.65 C ATOM 265 C GLY B 16 -8.619 -3.219 3.767 1.00 0.89 C ATOM 266 O GLY B 16 -8.059 -3.477 4.831 1.00 1.31 O ATOM 0 H GLY B 16 -9.915 -0.777 5.081 1.00 0.65 H new ATOM 0 HA2 GLY B 16 -10.685 -2.955 3.306 1.00 0.65 H new ATOM 0 HA3 GLY B 16 -9.684 -1.562 2.948 1.00 0.65 H new ATOM 270 N ILE B 17 -8.167 -3.679 2.600 1.00 1.02 N ATOM 271 CA ILE B 17 -6.847 -4.320 2.465 1.00 1.23 C ATOM 272 C ILE B 17 -5.765 -3.239 2.601 1.00 1.07 C ATOM 273 O ILE B 17 -5.760 -2.289 1.823 1.00 1.06 O ATOM 274 CB ILE B 17 -6.692 -5.095 1.130 1.00 1.61 C ATOM 275 CG1 ILE B 17 -7.861 -6.058 0.816 1.00 2.12 C ATOM 276 CG2 ILE B 17 -5.390 -5.918 1.181 1.00 2.03 C ATOM 277 CD1 ILE B 17 -8.998 -5.408 0.015 1.00 3.64 C ATOM 0 H ILE B 17 -8.694 -3.622 1.728 1.00 1.02 H new ATOM 0 HA ILE B 17 -6.741 -5.063 3.255 1.00 1.23 H new ATOM 0 HB ILE B 17 -6.680 -4.344 0.340 1.00 1.61 H new ATOM 0 HG12 ILE B 17 -7.477 -6.912 0.257 1.00 2.12 H new ATOM 0 HG13 ILE B 17 -8.263 -6.445 1.752 1.00 2.12 H new ATOM 0 HG21 ILE B 17 -5.270 -6.468 0.247 1.00 2.03 H new ATOM 0 HG22 ILE B 17 -4.541 -5.248 1.319 1.00 2.03 H new ATOM 0 HG23 ILE B 17 -5.436 -6.621 2.012 1.00 2.03 H new ATOM 0 HD11 ILE B 17 -9.781 -6.144 -0.167 1.00 3.64 H new ATOM 0 HD12 ILE B 17 -9.410 -4.572 0.580 1.00 3.64 H new ATOM 0 HD13 ILE B 17 -8.611 -5.046 -0.938 1.00 3.64 H new ATOM 289 N ALA B 18 -4.858 -3.369 3.572 1.00 1.17 N ATOM 290 CA ALA B 18 -3.747 -2.435 3.740 1.00 1.23 C ATOM 291 C ALA B 18 -2.734 -2.552 2.585 1.00 1.29 C ATOM 292 O ALA B 18 -2.397 -3.648 2.131 1.00 1.43 O ATOM 293 CB ALA B 18 -3.100 -2.655 5.113 1.00 1.50 C ATOM 0 H ALA B 18 -4.874 -4.122 4.260 1.00 1.17 H new ATOM 0 HA ALA B 18 -4.126 -1.414 3.704 1.00 1.23 H new ATOM 0 HB1 ALA B 18 -2.271 -1.959 5.240 1.00 1.50 H new ATOM 0 HB2 ALA B 18 -3.840 -2.485 5.895 1.00 1.50 H new ATOM 0 HB3 ALA B 18 -2.729 -3.678 5.181 1.00 1.50 H new ATOM 299 N GLY B 19 -2.264 -1.403 2.103 1.00 1.25 N ATOM 300 CA GLY B 19 -1.453 -1.278 0.895 1.00 1.31 C ATOM 301 C GLY B 19 -0.031 -1.804 1.079 1.00 1.39 C ATOM 302 O GLY B 19 0.588 -1.665 2.134 1.00 1.64 O ATOM 0 H GLY B 19 -2.443 -0.507 2.556 1.00 1.25 H new ATOM 0 HA2 GLY B 19 -1.934 -1.822 0.082 1.00 1.31 H new ATOM 0 HA3 GLY B 19 -1.412 -0.230 0.597 1.00 1.31 H new ATOM 306 N GLN B 20 0.524 -2.353 0.000 1.00 1.36 N ATOM 307 CA GLN B 20 1.937 -2.711 -0.093 1.00 1.39 C ATOM 308 C GLN B 20 2.801 -1.490 -0.451 1.00 1.16 C ATOM 309 O GLN B 20 2.367 -0.616 -1.208 1.00 1.14 O ATOM 310 CB GLN B 20 2.128 -3.874 -1.095 1.00 1.78 C ATOM 311 CG GLN B 20 2.153 -3.545 -2.608 1.00 2.09 C ATOM 312 CD GLN B 20 0.839 -3.031 -3.206 1.00 2.44 C ATOM 313 OE1 GLN B 20 0.375 -1.856 -2.838 1.00 2.70 O flip ATOM 314 NE2 GLN B 20 0.212 -3.659 -4.038 1.00 3.63 N flip ATOM 0 H GLN B 20 -0.004 -2.565 -0.847 1.00 1.36 H new ATOM 0 HA GLN B 20 2.275 -3.055 0.885 1.00 1.39 H new ATOM 0 HB2 GLN B 20 3.064 -4.374 -0.848 1.00 1.78 H new ATOM 0 HB3 GLN B 20 1.327 -4.594 -0.925 1.00 1.78 H new ATOM 0 HG2 GLN B 20 2.926 -2.797 -2.784 1.00 2.09 H new ATOM 0 HG3 GLN B 20 2.449 -4.443 -3.150 1.00 2.09 H new ATOM 0 HE21 GLN B 20 0.545 -4.573 -4.345 1.00 3.63 H new ATOM 0 HE22 GLN B 20 -0.647 -3.271 -4.429 1.00 3.63 H new ATOM 323 N ARG B 21 4.040 -1.466 0.053 1.00 1.23 N ATOM 324 CA ARG B 21 5.097 -0.527 -0.351 1.00 1.16 C ATOM 325 C ARG B 21 5.352 -0.463 -1.863 1.00 1.18 C ATOM 326 O ARG B 21 5.107 -1.421 -2.594 1.00 1.27 O ATOM 327 CB ARG B 21 6.405 -0.850 0.394 1.00 1.26 C ATOM 328 CG ARG B 21 6.964 -2.242 0.037 1.00 1.78 C ATOM 329 CD ARG B 21 7.640 -2.906 1.244 1.00 2.00 C ATOM 330 NE ARG B 21 7.750 -4.372 1.076 1.00 3.35 N ATOM 331 CZ ARG B 21 7.836 -5.261 2.062 1.00 3.97 C ATOM 332 NH1 ARG B 21 7.953 -4.876 3.315 1.00 3.73 N ATOM 333 NH2 ARG B 21 7.800 -6.554 1.808 1.00 5.38 N ATOM 0 H ARG B 21 4.346 -2.118 0.775 1.00 1.23 H new ATOM 0 HA ARG B 21 4.733 0.462 -0.073 1.00 1.16 H new ATOM 0 HB2 ARG B 21 7.151 -0.091 0.156 1.00 1.26 H new ATOM 0 HB3 ARG B 21 6.229 -0.798 1.468 1.00 1.26 H new ATOM 0 HG2 ARG B 21 6.155 -2.878 -0.323 1.00 1.78 H new ATOM 0 HG3 ARG B 21 7.683 -2.148 -0.777 1.00 1.78 H new ATOM 0 HD2 ARG B 21 8.634 -2.481 1.383 1.00 2.00 H new ATOM 0 HD3 ARG B 21 7.070 -2.686 2.146 1.00 2.00 H new ATOM 0 HE ARG B 21 7.761 -4.732 0.122 1.00 3.35 H new ATOM 0 HH11 ARG B 21 7.979 -3.882 3.543 1.00 3.73 H new ATOM 0 HH12 ARG B 21 8.018 -5.571 4.058 1.00 3.73 H new ATOM 0 HH21 ARG B 21 7.705 -6.883 0.847 1.00 5.38 H new ATOM 0 HH22 ARG B 21 7.867 -7.226 2.572 1.00 5.38 H new ATOM 347 N GLY B 22 5.923 0.658 -2.307 1.00 1.35 N ATOM 348 CA GLY B 22 6.306 0.895 -3.705 1.00 1.62 C ATOM 349 C GLY B 22 7.619 0.221 -4.115 1.00 1.54 C ATOM 350 O GLY B 22 8.261 -0.477 -3.332 1.00 1.87 O ATOM 0 H GLY B 22 6.138 1.445 -1.694 1.00 1.35 H new ATOM 0 HA2 GLY B 22 5.508 0.537 -4.355 1.00 1.62 H new ATOM 0 HA3 GLY B 22 6.394 1.969 -3.870 1.00 1.62 H new ATOM 354 N VAL B 23 7.990 0.399 -5.385 1.00 1.58 N ATOM 355 CA VAL B 23 8.829 -0.558 -6.131 1.00 1.69 C ATOM 356 C VAL B 23 10.327 -0.255 -6.049 1.00 1.36 C ATOM 357 O VAL B 23 10.767 0.826 -6.416 1.00 1.61 O ATOM 358 CB VAL B 23 8.374 -0.695 -7.607 1.00 2.48 C ATOM 359 CG1 VAL B 23 9.136 -1.816 -8.333 1.00 2.95 C ATOM 360 CG2 VAL B 23 6.860 -0.990 -7.695 1.00 3.05 C ATOM 0 H VAL B 23 7.718 1.215 -5.933 1.00 1.58 H new ATOM 0 HA VAL B 23 8.682 -1.517 -5.634 1.00 1.69 H new ATOM 0 HB VAL B 23 8.593 0.257 -8.091 1.00 2.48 H new ATOM 0 HG11 VAL B 23 8.790 -1.882 -9.365 1.00 2.95 H new ATOM 0 HG12 VAL B 23 10.204 -1.597 -8.322 1.00 2.95 H new ATOM 0 HG13 VAL B 23 8.955 -2.765 -7.828 1.00 2.95 H new ATOM 0 HG21 VAL B 23 6.567 -1.081 -8.741 1.00 3.05 H new ATOM 0 HG22 VAL B 23 6.640 -1.922 -7.174 1.00 3.05 H new ATOM 0 HG23 VAL B 23 6.303 -0.175 -7.232 1.00 3.05 H new ATOM 370 N VAL B 24 11.085 -1.236 -5.559 1.00 1.31 N ATOM 371 CA VAL B 24 12.524 -1.172 -5.237 1.00 1.18 C ATOM 372 C VAL B 24 13.424 -0.805 -6.431 1.00 1.21 C ATOM 373 O VAL B 24 13.077 -1.083 -7.576 1.00 1.40 O ATOM 374 CB VAL B 24 13.014 -2.506 -4.619 1.00 1.51 C ATOM 375 CG1 VAL B 24 12.100 -2.912 -3.444 1.00 2.27 C ATOM 376 CG2 VAL B 24 13.055 -3.679 -5.614 1.00 2.48 C ATOM 0 H VAL B 24 10.693 -2.157 -5.361 1.00 1.31 H new ATOM 0 HA VAL B 24 12.614 -0.362 -4.513 1.00 1.18 H new ATOM 0 HB VAL B 24 14.036 -2.315 -4.290 1.00 1.51 H new ATOM 0 HG11 VAL B 24 12.452 -3.851 -3.016 1.00 2.27 H new ATOM 0 HG12 VAL B 24 12.122 -2.134 -2.680 1.00 2.27 H new ATOM 0 HG13 VAL B 24 11.079 -3.038 -3.804 1.00 2.27 H new ATOM 0 HG21 VAL B 24 13.408 -4.576 -5.105 1.00 2.48 H new ATOM 0 HG22 VAL B 24 12.055 -3.856 -6.009 1.00 2.48 H new ATOM 0 HG23 VAL B 24 13.731 -3.437 -6.434 1.00 2.48 H new ATOM 386 N GLY B 25 14.595 -0.223 -6.141 1.00 1.25 N ATOM 387 CA GLY B 25 15.722 -0.125 -7.077 1.00 1.42 C ATOM 388 C GLY B 25 16.827 -1.132 -6.752 1.00 1.39 C ATOM 389 O GLY B 25 16.533 -2.248 -6.324 1.00 1.62 O ATOM 0 H GLY B 25 14.789 0.200 -5.233 1.00 1.25 H new ATOM 0 HA2 GLY B 25 15.365 -0.294 -8.093 1.00 1.42 H new ATOM 0 HA3 GLY B 25 16.131 0.885 -7.047 1.00 1.42 H new ATOM 393 N LEU B 26 18.083 -0.752 -7.004 1.00 1.37 N ATOM 394 CA LEU B 26 19.253 -1.630 -7.071 1.00 1.60 C ATOM 395 C LEU B 26 20.567 -0.820 -7.164 1.00 1.61 C ATOM 396 O LEU B 26 20.515 0.358 -7.542 1.00 1.68 O ATOM 397 CB LEU B 26 19.121 -2.626 -8.255 1.00 2.17 C ATOM 398 CG LEU B 26 19.320 -2.060 -9.683 1.00 2.46 C ATOM 399 CD1 LEU B 26 19.349 -3.228 -10.679 1.00 3.59 C ATOM 400 CD2 LEU B 26 18.219 -1.078 -10.118 1.00 2.16 C ATOM 0 H LEU B 26 18.322 0.225 -7.175 1.00 1.37 H new ATOM 0 HA LEU B 26 19.294 -2.204 -6.145 1.00 1.60 H new ATOM 0 HB2 LEU B 26 19.845 -3.426 -8.105 1.00 2.17 H new ATOM 0 HB3 LEU B 26 18.131 -3.079 -8.206 1.00 2.17 H new ATOM 0 HG LEU B 26 20.258 -1.506 -9.672 1.00 2.46 H new ATOM 0 HD11 LEU B 26 19.489 -2.842 -11.689 1.00 3.59 H new ATOM 0 HD12 LEU B 26 20.172 -3.898 -10.430 1.00 3.59 H new ATOM 0 HD13 LEU B 26 18.407 -3.774 -10.627 1.00 3.59 H new ATOM 0 HD21 LEU B 26 18.426 -0.724 -11.128 1.00 2.16 H new ATOM 0 HD22 LEU B 26 17.253 -1.583 -10.101 1.00 2.16 H new ATOM 0 HD23 LEU B 26 18.197 -0.230 -9.433 1.00 2.16 H new ATOM 412 N PRO B 27 21.714 -1.453 -6.843 1.00 1.77 N ATOM 413 CA PRO B 27 23.045 -1.103 -7.349 1.00 2.05 C ATOM 414 C PRO B 27 23.361 -1.776 -8.711 1.00 2.64 C ATOM 415 O PRO B 27 22.580 -2.661 -9.138 1.00 2.83 O ATOM 416 CB PRO B 27 23.988 -1.622 -6.262 1.00 2.01 C ATOM 417 CG PRO B 27 23.324 -2.943 -5.878 1.00 2.16 C ATOM 418 CD PRO B 27 21.828 -2.641 -6.005 1.00 1.95 C ATOM 0 HA PRO B 27 23.138 -0.033 -7.537 1.00 2.05 H new ATOM 0 HB2 PRO B 27 25.002 -1.767 -6.635 1.00 2.01 H new ATOM 0 HB3 PRO B 27 24.054 -0.937 -5.417 1.00 2.01 H new ATOM 0 HG2 PRO B 27 23.628 -3.753 -6.541 1.00 2.16 H new ATOM 0 HG3 PRO B 27 23.588 -3.245 -4.865 1.00 2.16 H new ATOM 0 HD2 PRO B 27 21.299 -3.483 -6.452 1.00 1.95 H new ATOM 0 HD3 PRO B 27 21.383 -2.469 -5.025 1.00 1.95 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -23.143 -1.629 2.509 1.00 2.87 N ATOM 428 CA PRO C 11 -21.954 -1.310 1.675 1.00 2.66 C ATOM 429 C PRO C 11 -20.675 -1.975 2.235 1.00 2.11 C ATOM 430 O PRO C 11 -20.703 -2.454 3.380 1.00 1.95 O ATOM 431 CB PRO C 11 -21.829 0.225 1.632 1.00 2.94 C ATOM 432 CG PRO C 11 -22.521 0.678 2.916 1.00 3.08 C ATOM 433 CD PRO C 11 -23.658 -0.335 3.013 1.00 3.18 C ATOM 0 HA PRO C 11 -22.076 -1.706 0.667 1.00 2.66 H new ATOM 0 HB2 PRO C 11 -20.786 0.542 1.605 1.00 2.94 H new ATOM 0 HB3 PRO C 11 -22.311 0.642 0.748 1.00 2.94 H new ATOM 0 HG2 PRO C 11 -21.856 0.635 3.779 1.00 3.08 H new ATOM 0 HG3 PRO C 11 -22.887 1.702 2.847 1.00 3.08 H new ATOM 0 HD2 PRO C 11 -23.998 -0.433 4.044 1.00 3.18 H new ATOM 0 HD3 PRO C 11 -24.515 -0.008 2.424 1.00 3.18 H new ATOM 443 N PRO C 12 -19.575 -1.983 1.457 1.00 1.92 N ATOM 444 CA PRO C 12 -18.222 -2.259 1.939 1.00 1.61 C ATOM 445 C PRO C 12 -17.800 -1.322 3.082 1.00 1.47 C ATOM 446 O PRO C 12 -18.569 -0.469 3.528 1.00 1.89 O ATOM 447 CB PRO C 12 -17.310 -2.082 0.712 1.00 1.70 C ATOM 448 CG PRO C 12 -18.239 -2.289 -0.479 1.00 2.15 C ATOM 449 CD PRO C 12 -19.548 -1.695 0.028 1.00 2.18 C ATOM 0 HA PRO C 12 -18.158 -3.262 2.360 1.00 1.61 H new ATOM 0 HB2 PRO C 12 -16.855 -1.092 0.694 1.00 1.70 H new ATOM 0 HB3 PRO C 12 -16.496 -2.807 0.713 1.00 1.70 H new ATOM 0 HG2 PRO C 12 -17.878 -1.777 -1.371 1.00 2.15 H new ATOM 0 HG3 PRO C 12 -18.343 -3.343 -0.736 1.00 2.15 H new ATOM 0 HD2 PRO C 12 -19.590 -0.622 -0.157 1.00 2.18 H new ATOM 0 HD3 PRO C 12 -20.404 -2.140 -0.479 1.00 2.18 H new ATOM 457 N GLY C 13 -16.572 -1.501 3.570 1.00 1.08 N ATOM 458 CA GLY C 13 -15.954 -0.662 4.604 1.00 1.13 C ATOM 459 C GLY C 13 -15.215 0.571 4.052 1.00 0.93 C ATOM 460 O GLY C 13 -15.144 0.762 2.835 1.00 0.98 O ATOM 0 H GLY C 13 -15.961 -2.253 3.250 1.00 1.08 H new ATOM 0 HA2 GLY C 13 -16.727 -0.329 5.297 1.00 1.13 H new ATOM 0 HA3 GLY C 13 -15.251 -1.268 5.177 1.00 1.13 H new ATOM 464 N PRO C 14 -14.631 1.393 4.941 1.00 1.00 N ATOM 465 CA PRO C 14 -13.766 2.501 4.560 1.00 1.10 C ATOM 466 C PRO C 14 -12.427 1.993 4.010 1.00 1.24 C ATOM 467 O PRO C 14 -11.990 0.888 4.325 1.00 2.39 O ATOM 468 CB PRO C 14 -13.567 3.313 5.844 1.00 1.38 C ATOM 469 CG PRO C 14 -13.641 2.246 6.937 1.00 1.42 C ATOM 470 CD PRO C 14 -14.694 1.280 6.391 1.00 1.26 C ATOM 0 HA PRO C 14 -14.205 3.104 3.765 1.00 1.10 H new ATOM 0 HB2 PRO C 14 -12.608 3.832 5.850 1.00 1.38 H new ATOM 0 HB3 PRO C 14 -14.340 4.071 5.967 1.00 1.38 H new ATOM 0 HG2 PRO C 14 -12.680 1.754 7.089 1.00 1.42 H new ATOM 0 HG3 PRO C 14 -13.938 2.669 7.897 1.00 1.42 H new ATOM 0 HD2 PRO C 14 -14.490 0.259 6.712 1.00 1.26 H new ATOM 0 HD3 PRO C 14 -15.687 1.537 6.759 1.00 1.26 H new ATOM 478 N GLN C 15 -11.777 2.838 3.207 1.00 0.91 N ATOM 479 CA GLN C 15 -10.394 2.749 2.752 1.00 0.80 C ATOM 480 C GLN C 15 -9.452 2.100 3.776 1.00 0.81 C ATOM 481 O GLN C 15 -9.257 2.618 4.874 1.00 1.33 O ATOM 482 CB GLN C 15 -9.960 4.195 2.425 1.00 0.91 C ATOM 483 CG GLN C 15 -8.537 4.351 1.874 1.00 0.92 C ATOM 484 CD GLN C 15 -8.363 3.690 0.521 1.00 1.03 C ATOM 485 OE1 GLN C 15 -8.535 4.287 -0.527 1.00 1.31 O ATOM 486 NE2 GLN C 15 -8.084 2.415 0.498 1.00 1.07 N ATOM 0 H GLN C 15 -12.242 3.664 2.831 1.00 0.91 H new ATOM 0 HA GLN C 15 -10.333 2.097 1.881 1.00 0.80 H new ATOM 0 HB2 GLN C 15 -10.659 4.610 1.699 1.00 0.91 H new ATOM 0 HB3 GLN C 15 -10.048 4.795 3.331 1.00 0.91 H new ATOM 0 HG2 GLN C 15 -8.297 5.411 1.790 1.00 0.92 H new ATOM 0 HG3 GLN C 15 -7.828 3.919 2.580 1.00 0.92 H new ATOM 0 HE21 GLN C 15 -7.939 1.909 1.372 1.00 1.07 H new ATOM 0 HE22 GLN C 15 -8.011 1.925 -0.394 1.00 1.07 H new ATOM 495 N GLY C 16 -8.821 0.991 3.374 1.00 0.76 N ATOM 496 CA GLY C 16 -7.688 0.402 4.083 1.00 0.82 C ATOM 497 C GLY C 16 -6.438 1.265 3.946 1.00 0.81 C ATOM 498 O GLY C 16 -6.336 2.081 3.030 1.00 0.90 O ATOM 0 H GLY C 16 -9.089 0.474 2.537 1.00 0.76 H new ATOM 0 HA2 GLY C 16 -7.938 0.285 5.138 1.00 0.82 H new ATOM 0 HA3 GLY C 16 -7.489 -0.595 3.690 1.00 0.82 H new ATOM 502 N ILE C 17 -5.490 1.104 4.868 1.00 0.88 N ATOM 503 CA ILE C 17 -4.331 2.008 5.002 1.00 0.96 C ATOM 504 C ILE C 17 -3.459 2.000 3.734 1.00 0.88 C ATOM 505 O ILE C 17 -3.286 0.964 3.105 1.00 0.89 O ATOM 506 CB ILE C 17 -3.516 1.673 6.277 1.00 1.13 C ATOM 507 CG1 ILE C 17 -4.412 1.744 7.541 1.00 1.31 C ATOM 508 CG2 ILE C 17 -2.325 2.645 6.400 1.00 1.27 C ATOM 509 CD1 ILE C 17 -3.716 1.321 8.840 1.00 2.20 C ATOM 0 H ILE C 17 -5.497 0.344 5.548 1.00 0.88 H new ATOM 0 HA ILE C 17 -4.706 3.025 5.114 1.00 0.96 H new ATOM 0 HB ILE C 17 -3.138 0.654 6.195 1.00 1.13 H new ATOM 0 HG12 ILE C 17 -4.777 2.765 7.655 1.00 1.31 H new ATOM 0 HG13 ILE C 17 -5.285 1.109 7.388 1.00 1.31 H new ATOM 0 HG21 ILE C 17 -1.753 2.408 7.297 1.00 1.27 H new ATOM 0 HG22 ILE C 17 -1.683 2.547 5.524 1.00 1.27 H new ATOM 0 HG23 ILE C 17 -2.696 3.668 6.466 1.00 1.27 H new ATOM 0 HD11 ILE C 17 -4.417 1.402 9.671 1.00 2.20 H new ATOM 0 HD12 ILE C 17 -3.376 0.289 8.751 1.00 2.20 H new ATOM 0 HD13 ILE C 17 -2.860 1.971 9.022 1.00 2.20 H new ATOM 521 N ALA C 18 -2.892 3.147 3.349 1.00 0.90 N ATOM 522 CA ALA C 18 -1.993 3.268 2.199 1.00 0.91 C ATOM 523 C ALA C 18 -0.636 2.552 2.377 1.00 0.89 C ATOM 524 O ALA C 18 -0.153 2.304 3.485 1.00 0.95 O ATOM 525 CB ALA C 18 -1.809 4.757 1.877 1.00 1.04 C ATOM 0 H ALA C 18 -3.047 4.030 3.835 1.00 0.90 H new ATOM 0 HA ALA C 18 -2.460 2.753 1.360 1.00 0.91 H new ATOM 0 HB1 ALA C 18 -1.141 4.865 1.022 1.00 1.04 H new ATOM 0 HB2 ALA C 18 -2.776 5.200 1.640 1.00 1.04 H new ATOM 0 HB3 ALA C 18 -1.378 5.265 2.740 1.00 1.04 H new ATOM 531 N GLY C 19 0.000 2.256 1.242 1.00 0.87 N ATOM 532 CA GLY C 19 1.288 1.578 1.167 1.00 0.91 C ATOM 533 C GLY C 19 2.457 2.478 1.559 1.00 0.96 C ATOM 534 O GLY C 19 2.364 3.703 1.586 1.00 1.20 O ATOM 0 H GLY C 19 -0.381 2.490 0.325 1.00 0.87 H new ATOM 0 HA2 GLY C 19 1.272 0.706 1.821 1.00 0.91 H new ATOM 0 HA3 GLY C 19 1.442 1.213 0.152 1.00 0.91 H new ATOM 538 N GLN C 20 3.592 1.852 1.848 1.00 1.02 N ATOM 539 CA GLN C 20 4.771 2.505 2.421 1.00 1.23 C ATOM 540 C GLN C 20 5.791 2.893 1.327 1.00 1.01 C ATOM 541 O GLN C 20 5.572 2.662 0.137 1.00 0.82 O ATOM 542 CB GLN C 20 5.390 1.589 3.505 1.00 1.64 C ATOM 543 CG GLN C 20 4.386 0.931 4.485 1.00 2.35 C ATOM 544 CD GLN C 20 3.586 -0.224 3.869 1.00 3.14 C ATOM 545 OE1 GLN C 20 4.115 -1.047 3.132 1.00 3.95 O ATOM 546 NE2 GLN C 20 2.283 -0.268 4.046 1.00 3.35 N ATOM 0 H GLN C 20 3.725 0.853 1.688 1.00 1.02 H new ATOM 0 HA GLN C 20 4.468 3.439 2.895 1.00 1.23 H new ATOM 0 HB2 GLN C 20 5.954 0.800 3.008 1.00 1.64 H new ATOM 0 HB3 GLN C 20 6.104 2.175 4.084 1.00 1.64 H new ATOM 0 HG2 GLN C 20 4.930 0.561 5.354 1.00 2.35 H new ATOM 0 HG3 GLN C 20 3.692 1.691 4.844 1.00 2.35 H new ATOM 0 HE21 GLN C 20 1.828 0.411 4.657 1.00 3.35 H new ATOM 0 HE22 GLN C 20 1.728 -0.981 3.573 1.00 3.35 H new ATOM 555 N ARG C 21 6.927 3.477 1.718 1.00 1.37 N ATOM 556 CA ARG C 21 8.051 3.752 0.807 1.00 1.31 C ATOM 557 C ARG C 21 8.795 2.454 0.447 1.00 1.05 C ATOM 558 O ARG C 21 8.954 1.568 1.288 1.00 1.17 O ATOM 559 CB ARG C 21 8.968 4.835 1.408 1.00 1.69 C ATOM 560 CG ARG C 21 9.750 5.712 0.405 1.00 1.71 C ATOM 561 CD ARG C 21 11.001 5.078 -0.224 1.00 1.47 C ATOM 562 NE ARG C 21 11.981 6.090 -0.675 1.00 2.01 N ATOM 563 CZ ARG C 21 13.053 6.519 -0.007 1.00 2.65 C ATOM 564 NH1 ARG C 21 13.396 6.027 1.166 1.00 3.41 N ATOM 565 NH2 ARG C 21 13.814 7.472 -0.510 1.00 3.35 N ATOM 0 H ARG C 21 7.098 3.775 2.678 1.00 1.37 H new ATOM 0 HA ARG C 21 7.668 4.149 -0.133 1.00 1.31 H new ATOM 0 HB2 ARG C 21 8.359 5.490 2.031 1.00 1.69 H new ATOM 0 HB3 ARG C 21 9.687 4.347 2.066 1.00 1.69 H new ATOM 0 HG2 ARG C 21 9.072 6.000 -0.398 1.00 1.71 H new ATOM 0 HG3 ARG C 21 10.050 6.628 0.913 1.00 1.71 H new ATOM 0 HD2 ARG C 21 11.474 4.417 0.502 1.00 1.47 H new ATOM 0 HD3 ARG C 21 10.705 4.460 -1.072 1.00 1.47 H new ATOM 0 HE ARG C 21 11.820 6.503 -1.594 1.00 2.01 H new ATOM 0 HH11 ARG C 21 12.834 5.291 1.595 1.00 3.41 H new ATOM 0 HH12 ARG C 21 14.223 6.382 1.646 1.00 3.41 H new ATOM 0 HH21 ARG C 21 13.584 7.885 -1.414 1.00 3.35 H new ATOM 0 HH22 ARG C 21 14.633 7.796 0.005 1.00 3.35 H new ATOM 579 N GLY C 22 9.253 2.347 -0.802 1.00 0.92 N ATOM 580 CA GLY C 22 10.037 1.215 -1.316 1.00 0.82 C ATOM 581 C GLY C 22 11.511 1.285 -0.917 1.00 0.86 C ATOM 582 O GLY C 22 11.966 2.278 -0.353 1.00 1.01 O ATOM 0 H GLY C 22 9.085 3.065 -1.507 1.00 0.92 H new ATOM 0 HA2 GLY C 22 9.609 0.284 -0.945 1.00 0.82 H new ATOM 0 HA3 GLY C 22 9.960 1.190 -2.403 1.00 0.82 H new ATOM 586 N VAL C 23 12.268 0.234 -1.220 1.00 0.98 N ATOM 587 CA VAL C 23 13.706 0.148 -0.922 1.00 1.14 C ATOM 588 C VAL C 23 14.497 1.097 -1.843 1.00 0.93 C ATOM 589 O VAL C 23 14.183 1.242 -3.022 1.00 0.84 O ATOM 590 CB VAL C 23 14.208 -1.314 -0.998 1.00 1.48 C ATOM 591 CG1 VAL C 23 15.667 -1.438 -0.560 1.00 1.99 C ATOM 592 CG2 VAL C 23 13.366 -2.243 -0.099 1.00 1.53 C ATOM 0 H VAL C 23 11.901 -0.596 -1.686 1.00 0.98 H new ATOM 0 HA VAL C 23 13.875 0.475 0.104 1.00 1.14 H new ATOM 0 HB VAL C 23 14.112 -1.611 -2.042 1.00 1.48 H new ATOM 0 HG11 VAL C 23 15.980 -2.480 -0.628 1.00 1.99 H new ATOM 0 HG12 VAL C 23 16.295 -0.827 -1.209 1.00 1.99 H new ATOM 0 HG13 VAL C 23 15.768 -1.095 0.470 1.00 1.99 H new ATOM 0 HG21 VAL C 23 13.744 -3.263 -0.175 1.00 1.53 H new ATOM 0 HG22 VAL C 23 13.433 -1.907 0.936 1.00 1.53 H new ATOM 0 HG23 VAL C 23 12.325 -2.217 -0.422 1.00 1.53 H new ATOM 602 N VAL C 24 15.484 1.779 -1.265 1.00 1.01 N ATOM 603 CA VAL C 24 16.382 2.756 -1.899 1.00 1.01 C ATOM 604 C VAL C 24 17.652 2.042 -2.412 1.00 1.00 C ATOM 605 O VAL C 24 17.831 0.860 -2.113 1.00 1.11 O ATOM 606 CB VAL C 24 16.675 3.871 -0.860 1.00 1.35 C ATOM 607 CG1 VAL C 24 17.311 3.351 0.442 1.00 2.59 C ATOM 608 CG2 VAL C 24 17.487 5.056 -1.390 1.00 2.64 C ATOM 0 H VAL C 24 15.696 1.659 -0.274 1.00 1.01 H new ATOM 0 HA VAL C 24 15.926 3.220 -2.774 1.00 1.01 H new ATOM 0 HB VAL C 24 15.676 4.245 -0.635 1.00 1.35 H new ATOM 0 HG11 VAL C 24 17.487 4.186 1.120 1.00 2.59 H new ATOM 0 HG12 VAL C 24 16.638 2.635 0.915 1.00 2.59 H new ATOM 0 HG13 VAL C 24 18.258 2.863 0.214 1.00 2.59 H new ATOM 0 HG21 VAL C 24 17.639 5.780 -0.590 1.00 2.64 H new ATOM 0 HG22 VAL C 24 18.454 4.703 -1.748 1.00 2.64 H new ATOM 0 HG23 VAL C 24 16.947 5.529 -2.210 1.00 2.64 H new ATOM 618 N GLY C 25 18.539 2.734 -3.140 1.00 1.08 N ATOM 619 CA GLY C 25 19.866 2.223 -3.513 1.00 1.20 C ATOM 620 C GLY C 25 20.660 1.681 -2.319 1.00 1.33 C ATOM 621 O GLY C 25 20.460 2.114 -1.182 1.00 1.79 O ATOM 0 H GLY C 25 18.354 3.674 -3.490 1.00 1.08 H new ATOM 0 HA2 GLY C 25 19.749 1.431 -4.253 1.00 1.20 H new ATOM 0 HA3 GLY C 25 20.436 3.022 -3.988 1.00 1.20 H new ATOM 625 N LEU C 26 21.498 0.682 -2.609 1.00 1.28 N ATOM 626 CA LEU C 26 22.182 -0.197 -1.671 1.00 1.70 C ATOM 627 C LEU C 26 23.521 0.363 -1.160 1.00 2.00 C ATOM 628 O LEU C 26 24.367 0.715 -2.010 1.00 2.16 O ATOM 629 CB LEU C 26 22.302 -1.538 -2.430 1.00 1.98 C ATOM 630 CG LEU C 26 22.829 -2.667 -1.549 1.00 2.61 C ATOM 631 CD1 LEU C 26 22.175 -3.999 -1.922 1.00 3.38 C ATOM 632 CD2 LEU C 26 24.343 -2.846 -1.673 1.00 4.15 C ATOM 0 H LEU C 26 21.729 0.454 -3.576 1.00 1.28 H new ATOM 0 HA LEU C 26 21.628 -0.313 -0.740 1.00 1.70 H new ATOM 0 HB2 LEU C 26 21.325 -1.816 -2.825 1.00 1.98 H new ATOM 0 HB3 LEU C 26 22.966 -1.409 -3.285 1.00 1.98 H new ATOM 0 HG LEU C 26 22.583 -2.386 -0.525 1.00 2.61 H new ATOM 0 HD11 LEU C 26 22.566 -4.789 -1.281 1.00 3.38 H new ATOM 0 HD12 LEU C 26 21.096 -3.924 -1.788 1.00 3.38 H new ATOM 0 HD13 LEU C 26 22.396 -4.234 -2.963 1.00 3.38 H new ATOM 0 HD21 LEU C 26 24.667 -3.661 -1.026 1.00 4.15 H new ATOM 0 HD22 LEU C 26 24.598 -3.079 -2.707 1.00 4.15 H new ATOM 0 HD23 LEU C 26 24.844 -1.925 -1.374 1.00 4.15 H new TER 644 LEU C 26