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 Single : A 15 GLN : amide:sc= -0.347 K(o=-0.35,f=-1.3) USER MOD Single : A 20 GLN : amide:sc= -0.166 K(o=-0.17,f=-0.89) USER MOD Single : B 15 GLN : amide:sc= -0.212 K(o=-0.21,f=-1.4) USER MOD Single : B 20 GLN : amide:sc= -1.04 K(o=-1,f=-3.2) USER MOD Single : C 15 GLN :FLIP amide:sc= -0.296 F(o=-1.9!,f=-0.3) USER MOD Single : C 20 GLN : amide:sc= -0.836 K(o=-0.84,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -20.129 -9.371 6.176 1.00 2.86 N ATOM 2 CA GLY A 13 -20.055 -8.239 5.225 1.00 2.27 C ATOM 3 C GLY A 13 -18.618 -8.086 4.757 1.00 1.95 C ATOM 4 O GLY A 13 -17.751 -8.354 5.584 1.00 2.09 O ATOM 0 HA2 GLY A 13 -20.712 -8.418 4.374 1.00 2.27 H new ATOM 0 HA3 GLY A 13 -20.396 -7.321 5.704 1.00 2.27 H new ATOM 8 N PRO A 14 -18.363 -7.708 3.491 1.00 1.74 N ATOM 9 CA PRO A 14 -17.012 -7.552 2.966 1.00 1.55 C ATOM 10 C PRO A 14 -16.333 -6.296 3.524 1.00 1.19 C ATOM 11 O PRO A 14 -16.974 -5.439 4.132 1.00 1.16 O ATOM 12 CB PRO A 14 -17.168 -7.500 1.442 1.00 1.75 C ATOM 13 CG PRO A 14 -18.550 -6.879 1.256 1.00 1.84 C ATOM 14 CD PRO A 14 -19.344 -7.404 2.455 1.00 1.90 C ATOM 0 HA PRO A 14 -16.365 -8.377 3.264 1.00 1.55 H new ATOM 0 HB2 PRO A 14 -16.389 -6.896 0.977 1.00 1.75 H new ATOM 0 HB3 PRO A 14 -17.109 -8.493 0.997 1.00 1.75 H new ATOM 0 HG2 PRO A 14 -18.503 -5.790 1.252 1.00 1.84 H new ATOM 0 HG3 PRO A 14 -19.002 -7.182 0.312 1.00 1.84 H new ATOM 0 HD2 PRO A 14 -20.060 -6.660 2.803 1.00 1.90 H new ATOM 0 HD3 PRO A 14 -19.914 -8.293 2.185 1.00 1.90 H new ATOM 22 N GLN A 15 -15.025 -6.223 3.291 1.00 1.11 N ATOM 23 CA GLN A 15 -14.143 -5.074 3.521 1.00 0.98 C ATOM 24 C GLN A 15 -14.360 -3.940 2.513 1.00 0.86 C ATOM 25 O GLN A 15 -15.034 -4.086 1.496 1.00 1.06 O ATOM 26 CB GLN A 15 -12.656 -5.523 3.558 1.00 1.44 C ATOM 27 CG GLN A 15 -12.231 -6.689 2.649 1.00 1.14 C ATOM 28 CD GLN A 15 -12.837 -6.658 1.251 1.00 1.98 C ATOM 29 OE1 GLN A 15 -13.651 -7.506 0.922 1.00 3.13 O ATOM 30 NE2 GLN A 15 -12.541 -5.682 0.423 1.00 2.36 N ATOM 0 H GLN A 15 -14.514 -7.019 2.910 1.00 1.11 H new ATOM 0 HA GLN A 15 -14.407 -4.664 4.496 1.00 0.98 H new ATOM 0 HB2 GLN A 15 -12.040 -4.660 3.304 1.00 1.44 H new ATOM 0 HB3 GLN A 15 -12.415 -5.796 4.585 1.00 1.44 H new ATOM 0 HG2 GLN A 15 -11.145 -6.685 2.560 1.00 1.14 H new ATOM 0 HG3 GLN A 15 -12.508 -7.627 3.130 1.00 1.14 H new ATOM 0 HE21 GLN A 15 -11.861 -4.972 0.694 1.00 2.36 H new ATOM 0 HE22 GLN A 15 -12.991 -5.635 -0.491 1.00 2.36 H new ATOM 39 N GLY A 16 -13.743 -2.798 2.820 1.00 0.92 N ATOM 40 CA GLY A 16 -13.611 -1.641 1.927 1.00 1.02 C ATOM 41 C GLY A 16 -12.541 -1.834 0.854 1.00 0.92 C ATOM 42 O GLY A 16 -11.946 -2.912 0.732 1.00 1.20 O ATOM 0 H GLY A 16 -13.305 -2.646 3.729 1.00 0.92 H new ATOM 0 HA2 GLY A 16 -14.570 -1.449 1.446 1.00 1.02 H new ATOM 0 HA3 GLY A 16 -13.369 -0.758 2.519 1.00 1.02 H new ATOM 46 N ILE A 17 -12.279 -0.793 0.060 1.00 1.13 N ATOM 47 CA ILE A 17 -11.367 -0.929 -1.087 1.00 1.24 C ATOM 48 C ILE A 17 -9.911 -1.010 -0.626 1.00 1.11 C ATOM 49 O ILE A 17 -9.572 -0.541 0.457 1.00 1.13 O ATOM 50 CB ILE A 17 -11.611 0.152 -2.167 1.00 1.81 C ATOM 51 CG1 ILE A 17 -11.129 1.555 -1.749 1.00 2.05 C ATOM 52 CG2 ILE A 17 -13.101 0.148 -2.542 1.00 2.62 C ATOM 53 CD1 ILE A 17 -11.363 2.642 -2.802 1.00 2.70 C ATOM 0 H ILE A 17 -12.675 0.139 0.183 1.00 1.13 H new ATOM 0 HA ILE A 17 -11.591 -1.876 -1.578 1.00 1.24 H new ATOM 0 HB ILE A 17 -11.010 -0.100 -3.040 1.00 1.81 H new ATOM 0 HG12 ILE A 17 -11.638 1.842 -0.829 1.00 2.05 H new ATOM 0 HG13 ILE A 17 -10.064 1.508 -1.523 1.00 2.05 H new ATOM 0 HG21 ILE A 17 -13.287 0.906 -3.303 1.00 2.62 H new ATOM 0 HG22 ILE A 17 -13.375 -0.832 -2.932 1.00 2.62 H new ATOM 0 HG23 ILE A 17 -13.699 0.367 -1.658 1.00 2.62 H new ATOM 0 HD11 ILE A 17 -10.995 3.597 -2.427 1.00 2.70 H new ATOM 0 HD12 ILE A 17 -10.831 2.382 -3.717 1.00 2.70 H new ATOM 0 HD13 ILE A 17 -12.430 2.721 -3.012 1.00 2.70 H new ATOM 65 N ALA A 18 -9.050 -1.617 -1.433 1.00 1.12 N ATOM 66 CA ALA A 18 -7.613 -1.637 -1.203 1.00 1.17 C ATOM 67 C ALA A 18 -7.033 -0.215 -1.121 1.00 1.29 C ATOM 68 O ALA A 18 -7.434 0.684 -1.859 1.00 1.84 O ATOM 69 CB ALA A 18 -6.941 -2.475 -2.299 1.00 1.34 C ATOM 0 H ALA A 18 -9.335 -2.115 -2.276 1.00 1.12 H new ATOM 0 HA ALA A 18 -7.410 -2.100 -0.237 1.00 1.17 H new ATOM 0 HB1 ALA A 18 -5.864 -2.494 -2.133 1.00 1.34 H new ATOM 0 HB2 ALA A 18 -7.331 -3.492 -2.270 1.00 1.34 H new ATOM 0 HB3 ALA A 18 -7.150 -2.034 -3.274 1.00 1.34 H new ATOM 75 N GLY A 19 -6.104 -0.038 -0.188 1.00 0.95 N ATOM 76 CA GLY A 19 -5.280 1.143 0.022 1.00 0.97 C ATOM 77 C GLY A 19 -4.459 1.532 -1.194 1.00 0.96 C ATOM 78 O GLY A 19 -4.036 0.691 -1.988 1.00 1.27 O ATOM 0 H GLY A 19 -5.893 -0.771 0.490 1.00 0.95 H new ATOM 0 HA2 GLY A 19 -5.922 1.979 0.300 1.00 0.97 H new ATOM 0 HA3 GLY A 19 -4.609 0.963 0.862 1.00 0.97 H new ATOM 82 N GLN A 20 -4.199 2.834 -1.297 1.00 1.02 N ATOM 83 CA GLN A 20 -3.460 3.408 -2.416 1.00 1.03 C ATOM 84 C GLN A 20 -2.027 2.877 -2.397 1.00 0.90 C ATOM 85 O GLN A 20 -1.318 3.069 -1.411 1.00 0.99 O ATOM 86 CB GLN A 20 -3.497 4.947 -2.345 1.00 1.15 C ATOM 87 CG GLN A 20 -4.919 5.535 -2.316 1.00 1.22 C ATOM 88 CD GLN A 20 -5.729 5.141 -3.550 1.00 2.45 C ATOM 89 OE1 GLN A 20 -6.163 4.018 -3.705 1.00 3.35 O ATOM 90 NE2 GLN A 20 -5.902 6.013 -4.515 1.00 3.75 N ATOM 0 H GLN A 20 -4.496 3.521 -0.604 1.00 1.02 H new ATOM 0 HA GLN A 20 -3.924 3.114 -3.357 1.00 1.03 H new ATOM 0 HB2 GLN A 20 -2.961 5.273 -1.454 1.00 1.15 H new ATOM 0 HB3 GLN A 20 -2.963 5.354 -3.204 1.00 1.15 H new ATOM 0 HG2 GLN A 20 -5.435 5.191 -1.419 1.00 1.22 H new ATOM 0 HG3 GLN A 20 -4.860 6.622 -2.253 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -5.548 6.964 -4.412 1.00 3.75 H new ATOM 0 HE22 GLN A 20 -6.391 5.740 -5.368 1.00 3.75 H new ATOM 99 N ARG A 21 -1.622 2.162 -3.452 1.00 0.94 N ATOM 100 CA ARG A 21 -0.370 1.426 -3.479 1.00 0.99 C ATOM 101 C ARG A 21 0.853 2.318 -3.258 1.00 0.90 C ATOM 102 O ARG A 21 0.942 3.429 -3.780 1.00 1.02 O ATOM 103 CB ARG A 21 -0.312 0.657 -4.793 1.00 1.37 C ATOM 104 CG ARG A 21 0.855 -0.330 -4.804 1.00 1.60 C ATOM 105 CD ARG A 21 0.551 -1.474 -5.761 1.00 2.03 C ATOM 106 NE ARG A 21 0.525 -1.038 -7.168 1.00 2.29 N ATOM 107 CZ ARG A 21 0.039 -1.746 -8.178 1.00 3.03 C ATOM 108 NH1 ARG A 21 -0.468 -2.948 -7.992 1.00 3.35 N ATOM 109 NH2 ARG A 21 0.062 -1.242 -9.393 1.00 4.34 N ATOM 0 H ARG A 21 -2.163 2.082 -4.313 1.00 0.94 H new ATOM 0 HA ARG A 21 -0.341 0.727 -2.643 1.00 0.99 H new ATOM 0 HB2 ARG A 21 -1.248 0.119 -4.945 1.00 1.37 H new ATOM 0 HB3 ARG A 21 -0.208 1.356 -5.623 1.00 1.37 H new ATOM 0 HG2 ARG A 21 1.770 0.178 -5.108 1.00 1.60 H new ATOM 0 HG3 ARG A 21 1.025 -0.719 -3.800 1.00 1.60 H new ATOM 0 HD2 ARG A 21 1.302 -2.255 -5.639 1.00 2.03 H new ATOM 0 HD3 ARG A 21 -0.412 -1.914 -5.502 1.00 2.03 H new ATOM 0 HE ARG A 21 0.912 -0.119 -7.382 1.00 2.29 H new ATOM 0 HH11 ARG A 21 -0.492 -3.352 -7.056 1.00 3.35 H new ATOM 0 HH12 ARG A 21 -0.836 -3.474 -8.784 1.00 3.35 H new ATOM 0 HH21 ARG A 21 0.452 -0.313 -9.552 1.00 4.34 H new ATOM 0 HH22 ARG A 21 -0.310 -1.780 -10.176 1.00 4.34 H new ATOM 123 N GLY A 22 1.796 1.789 -2.481 1.00 0.93 N ATOM 124 CA GLY A 22 2.942 2.509 -1.945 1.00 1.03 C ATOM 125 C GLY A 22 3.954 2.907 -3.006 1.00 1.17 C ATOM 126 O GLY A 22 4.024 2.316 -4.085 1.00 1.54 O ATOM 0 H GLY A 22 1.779 0.809 -2.198 1.00 0.93 H new ATOM 0 HA2 GLY A 22 2.592 3.405 -1.433 1.00 1.03 H new ATOM 0 HA3 GLY A 22 3.435 1.887 -1.198 1.00 1.03 H new ATOM 130 N VAL A 23 4.752 3.914 -2.667 1.00 1.08 N ATOM 131 CA VAL A 23 5.722 4.502 -3.597 1.00 1.26 C ATOM 132 C VAL A 23 6.843 3.511 -3.907 1.00 1.21 C ATOM 133 O VAL A 23 7.202 2.672 -3.079 1.00 1.22 O ATOM 134 CB VAL A 23 6.284 5.869 -3.135 1.00 1.48 C ATOM 135 CG1 VAL A 23 5.154 6.899 -2.979 1.00 2.00 C ATOM 136 CG2 VAL A 23 7.103 5.810 -1.836 1.00 2.44 C ATOM 0 H VAL A 23 4.748 4.348 -1.744 1.00 1.08 H new ATOM 0 HA VAL A 23 5.174 4.712 -4.516 1.00 1.26 H new ATOM 0 HB VAL A 23 6.972 6.174 -3.924 1.00 1.48 H new ATOM 0 HG11 VAL A 23 5.572 7.852 -2.654 1.00 2.00 H new ATOM 0 HG12 VAL A 23 4.649 7.032 -3.935 1.00 2.00 H new ATOM 0 HG13 VAL A 23 4.439 6.545 -2.237 1.00 2.00 H new ATOM 0 HG21 VAL A 23 7.459 6.809 -1.584 1.00 2.44 H new ATOM 0 HG22 VAL A 23 6.476 5.434 -1.027 1.00 2.44 H new ATOM 0 HG23 VAL A 23 7.956 5.145 -1.973 1.00 2.44 H new ATOM 146 N VAL A 24 7.395 3.634 -5.113 1.00 1.29 N ATOM 147 CA VAL A 24 8.569 2.875 -5.565 1.00 1.29 C ATOM 148 C VAL A 24 9.724 2.963 -4.566 1.00 1.19 C ATOM 149 O VAL A 24 9.908 3.975 -3.884 1.00 1.25 O ATOM 150 CB VAL A 24 9.057 3.307 -6.971 1.00 1.54 C ATOM 151 CG1 VAL A 24 8.039 2.853 -8.031 1.00 1.99 C ATOM 152 CG2 VAL A 24 9.297 4.823 -7.089 1.00 1.79 C ATOM 0 H VAL A 24 7.035 4.275 -5.820 1.00 1.29 H new ATOM 0 HA VAL A 24 8.240 1.838 -5.630 1.00 1.29 H new ATOM 0 HB VAL A 24 10.020 2.825 -7.137 1.00 1.54 H new ATOM 0 HG11 VAL A 24 8.383 3.157 -9.020 1.00 1.99 H new ATOM 0 HG12 VAL A 24 7.940 1.768 -7.999 1.00 1.99 H new ATOM 0 HG13 VAL A 24 7.072 3.312 -7.826 1.00 1.99 H new ATOM 0 HG21 VAL A 24 9.637 5.060 -8.097 1.00 1.79 H new ATOM 0 HG22 VAL A 24 8.368 5.355 -6.885 1.00 1.79 H new ATOM 0 HG23 VAL A 24 10.056 5.128 -6.369 1.00 1.79 H new ATOM 162 N GLY A 25 10.512 1.889 -4.486 1.00 1.16 N ATOM 163 CA GLY A 25 11.830 1.966 -3.871 1.00 1.14 C ATOM 164 C GLY A 25 12.782 2.719 -4.793 1.00 1.15 C ATOM 165 O GLY A 25 12.807 2.496 -6.001 1.00 1.76 O ATOM 0 H GLY A 25 10.260 0.965 -4.837 1.00 1.16 H new ATOM 0 HA2 GLY A 25 11.764 2.472 -2.908 1.00 1.14 H new ATOM 0 HA3 GLY A 25 12.212 0.963 -3.678 1.00 1.14 H new ATOM 169 N LEU A 26 13.532 3.656 -4.221 1.00 1.04 N ATOM 170 CA LEU A 26 14.532 4.430 -4.955 1.00 1.22 C ATOM 171 C LEU A 26 15.802 3.598 -5.190 1.00 1.05 C ATOM 172 O LEU A 26 15.929 2.511 -4.623 1.00 0.78 O ATOM 173 CB LEU A 26 14.791 5.765 -4.220 1.00 1.59 C ATOM 174 CG LEU A 26 13.838 6.895 -4.672 1.00 1.80 C ATOM 175 CD1 LEU A 26 12.382 6.660 -4.243 1.00 2.79 C ATOM 176 CD2 LEU A 26 14.320 8.252 -4.140 1.00 2.98 C ATOM 0 H LEU A 26 13.465 3.902 -3.233 1.00 1.04 H new ATOM 0 HA LEU A 26 14.158 4.680 -5.948 1.00 1.22 H new ATOM 0 HB2 LEU A 26 14.680 5.611 -3.147 1.00 1.59 H new ATOM 0 HB3 LEU A 26 15.822 6.075 -4.393 1.00 1.59 H new ATOM 0 HG LEU A 26 13.859 6.895 -5.762 1.00 1.80 H new ATOM 0 HD11 LEU A 26 11.763 7.487 -4.590 1.00 2.79 H new ATOM 0 HD12 LEU A 26 12.020 5.728 -4.678 1.00 2.79 H new ATOM 0 HD13 LEU A 26 12.329 6.597 -3.156 1.00 2.79 H new ATOM 0 HD21 LEU A 26 13.637 9.035 -4.468 1.00 2.98 H new ATOM 0 HD22 LEU A 26 14.347 8.227 -3.051 1.00 2.98 H new ATOM 0 HD23 LEU A 26 15.319 8.459 -4.523 1.00 2.98 H new ATOM 188 N PRO A 27 16.737 4.083 -6.024 1.00 1.38 N ATOM 189 CA PRO A 27 18.130 3.707 -5.911 1.00 1.52 C ATOM 190 C PRO A 27 18.743 4.481 -4.740 1.00 1.77 C ATOM 191 O PRO A 27 18.043 4.767 -3.762 1.00 1.97 O ATOM 192 CB PRO A 27 18.698 4.020 -7.300 1.00 1.91 C ATOM 193 CG PRO A 27 17.878 5.195 -7.819 1.00 2.02 C ATOM 194 CD PRO A 27 16.563 5.117 -7.039 1.00 1.78 C ATOM 0 HA PRO A 27 18.336 2.663 -5.674 1.00 1.52 H new ATOM 0 HB2 PRO A 27 19.756 4.275 -7.243 1.00 1.91 H new ATOM 0 HB3 PRO A 27 18.612 3.159 -7.962 1.00 1.91 H new ATOM 0 HG2 PRO A 27 18.388 6.143 -7.645 1.00 2.02 H new ATOM 0 HG3 PRO A 27 17.708 5.117 -8.893 1.00 2.02 H new ATOM 0 HD2 PRO A 27 16.329 6.077 -6.578 1.00 1.78 H new ATOM 0 HD3 PRO A 27 15.734 4.872 -7.703 1.00 1.78 H new ATOM 202 N GLY A 28 20.030 4.811 -4.834 1.00 2.07 N ATOM 203 CA GLY A 28 20.553 6.007 -4.150 1.00 2.63 C ATOM 204 C GLY A 28 19.703 7.262 -4.402 1.00 3.43 C ATOM 205 O GLY A 28 19.635 7.684 -5.578 1.00 3.82 O ATOM 206 OXT GLY A 28 19.121 7.778 -3.423 1.00 3.90 O ATOM 0 H GLY A 28 20.723 4.283 -5.364 1.00 2.07 H new ATOM 0 HA2 GLY A 28 20.599 5.815 -3.078 1.00 2.63 H new ATOM 0 HA3 GLY A 28 21.574 6.193 -4.484 1.00 2.63 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -19.916 -2.688 10.319 1.00 2.05 N ATOM 212 CA PRO B 12 -19.717 -2.468 8.865 1.00 1.76 C ATOM 213 C PRO B 12 -18.731 -3.480 8.278 1.00 1.66 C ATOM 214 O PRO B 12 -18.470 -4.490 8.927 1.00 2.00 O ATOM 215 CB PRO B 12 -19.265 -1.001 8.713 1.00 1.89 C ATOM 216 CG PRO B 12 -19.633 -0.325 10.044 1.00 2.01 C ATOM 217 CD PRO B 12 -20.427 -1.391 10.796 1.00 2.07 C ATOM 0 HA PRO B 12 -20.633 -2.629 8.297 1.00 1.76 H new ATOM 0 HB2 PRO B 12 -18.194 -0.937 8.522 1.00 1.89 H new ATOM 0 HB3 PRO B 12 -19.768 -0.519 7.874 1.00 1.89 H new ATOM 0 HG2 PRO B 12 -18.744 -0.025 10.598 1.00 2.01 H new ATOM 0 HG3 PRO B 12 -20.227 0.575 9.883 1.00 2.01 H new ATOM 0 HD2 PRO B 12 -20.293 -1.291 11.873 1.00 2.07 H new ATOM 0 HD3 PRO B 12 -21.495 -1.295 10.598 1.00 2.07 H new ATOM 225 N GLY B 13 -18.161 -3.208 7.100 1.00 1.33 N ATOM 226 CA GLY B 13 -16.897 -3.839 6.701 1.00 1.09 C ATOM 227 C GLY B 13 -15.729 -3.429 7.627 1.00 1.22 C ATOM 228 O GLY B 13 -15.767 -2.327 8.181 1.00 1.55 O ATOM 0 H GLY B 13 -18.549 -2.563 6.412 1.00 1.33 H new ATOM 0 HA2 GLY B 13 -17.011 -4.923 6.719 1.00 1.09 H new ATOM 0 HA3 GLY B 13 -16.661 -3.560 5.674 1.00 1.09 H new ATOM 232 N PRO B 14 -14.719 -4.299 7.809 1.00 1.17 N ATOM 233 CA PRO B 14 -13.597 -4.170 8.757 1.00 1.38 C ATOM 234 C PRO B 14 -12.499 -3.178 8.306 1.00 1.55 C ATOM 235 O PRO B 14 -11.318 -3.509 8.374 1.00 3.24 O ATOM 236 CB PRO B 14 -13.055 -5.609 8.861 1.00 1.48 C ATOM 237 CG PRO B 14 -13.255 -6.102 7.428 1.00 1.34 C ATOM 238 CD PRO B 14 -14.677 -5.618 7.200 1.00 1.14 C ATOM 0 HA PRO B 14 -13.927 -3.753 9.709 1.00 1.38 H new ATOM 0 HB2 PRO B 14 -12.008 -5.634 9.163 1.00 1.48 H new ATOM 0 HB3 PRO B 14 -13.610 -6.207 9.584 1.00 1.48 H new ATOM 0 HG2 PRO B 14 -12.544 -5.661 6.729 1.00 1.34 H new ATOM 0 HG3 PRO B 14 -13.160 -7.184 7.339 1.00 1.34 H new ATOM 0 HD2 PRO B 14 -14.914 -5.571 6.137 1.00 1.14 H new ATOM 0 HD3 PRO B 14 -15.402 -6.290 7.659 1.00 1.14 H new ATOM 246 N GLN B 15 -12.875 -1.996 7.800 1.00 1.23 N ATOM 247 CA GLN B 15 -12.007 -1.091 7.016 1.00 1.24 C ATOM 248 C GLN B 15 -11.787 -1.679 5.601 1.00 1.34 C ATOM 249 O GLN B 15 -12.389 -2.694 5.250 1.00 1.85 O ATOM 250 CB GLN B 15 -10.675 -0.792 7.762 1.00 1.42 C ATOM 251 CG GLN B 15 -10.073 0.601 7.516 1.00 2.14 C ATOM 252 CD GLN B 15 -10.956 1.714 8.070 1.00 3.76 C ATOM 253 OE1 GLN B 15 -11.782 2.281 7.380 1.00 4.95 O ATOM 254 NE2 GLN B 15 -10.879 2.022 9.347 1.00 4.62 N ATOM 0 H GLN B 15 -13.818 -1.627 7.925 1.00 1.23 H new ATOM 0 HA GLN B 15 -12.503 -0.127 6.901 1.00 1.24 H new ATOM 0 HB2 GLN B 15 -10.844 -0.911 8.832 1.00 1.42 H new ATOM 0 HB3 GLN B 15 -9.940 -1.542 7.470 1.00 1.42 H new ATOM 0 HG2 GLN B 15 -9.088 0.656 7.979 1.00 2.14 H new ATOM 0 HG3 GLN B 15 -9.931 0.750 6.446 1.00 2.14 H new ATOM 0 HE21 GLN B 15 -10.193 1.558 9.943 1.00 4.62 H new ATOM 0 HE22 GLN B 15 -11.505 2.724 9.741 1.00 4.62 H new ATOM 263 N GLY B 16 -10.950 -1.049 4.768 1.00 1.10 N ATOM 264 CA GLY B 16 -10.437 -1.631 3.516 1.00 1.11 C ATOM 265 C GLY B 16 -9.076 -2.312 3.683 1.00 1.16 C ATOM 266 O GLY B 16 -8.420 -2.200 4.718 1.00 1.15 O ATOM 0 H GLY B 16 -10.603 -0.106 4.945 1.00 1.10 H new ATOM 0 HA2 GLY B 16 -11.156 -2.358 3.139 1.00 1.11 H new ATOM 0 HA3 GLY B 16 -10.354 -0.846 2.765 1.00 1.11 H new ATOM 270 N ILE B 17 -8.642 -3.034 2.645 1.00 1.32 N ATOM 271 CA ILE B 17 -7.387 -3.820 2.662 1.00 1.38 C ATOM 272 C ILE B 17 -6.156 -2.895 2.596 1.00 1.19 C ATOM 273 O ILE B 17 -6.045 -2.088 1.679 1.00 1.11 O ATOM 274 CB ILE B 17 -7.370 -4.869 1.519 1.00 1.63 C ATOM 275 CG1 ILE B 17 -8.649 -5.743 1.532 1.00 2.16 C ATOM 276 CG2 ILE B 17 -6.110 -5.752 1.633 1.00 1.83 C ATOM 277 CD1 ILE B 17 -8.741 -6.770 0.394 1.00 3.08 C ATOM 0 H ILE B 17 -9.148 -3.095 1.761 1.00 1.32 H new ATOM 0 HA ILE B 17 -7.342 -4.363 3.606 1.00 1.38 H new ATOM 0 HB ILE B 17 -7.347 -4.335 0.569 1.00 1.63 H new ATOM 0 HG12 ILE B 17 -8.701 -6.271 2.484 1.00 2.16 H new ATOM 0 HG13 ILE B 17 -9.519 -5.089 1.483 1.00 2.16 H new ATOM 0 HG21 ILE B 17 -6.106 -6.486 0.827 1.00 1.83 H new ATOM 0 HG22 ILE B 17 -5.220 -5.127 1.560 1.00 1.83 H new ATOM 0 HG23 ILE B 17 -6.113 -6.268 2.593 1.00 1.83 H new ATOM 0 HD11 ILE B 17 -9.669 -7.334 0.487 1.00 3.08 H new ATOM 0 HD12 ILE B 17 -8.725 -6.253 -0.565 1.00 3.08 H new ATOM 0 HD13 ILE B 17 -7.894 -7.454 0.452 1.00 3.08 H new ATOM 289 N ALA B 18 -5.216 -3.006 3.537 1.00 1.30 N ATOM 290 CA ALA B 18 -4.021 -2.158 3.576 1.00 1.24 C ATOM 291 C ALA B 18 -3.083 -2.370 2.367 1.00 1.20 C ATOM 292 O ALA B 18 -2.903 -3.488 1.879 1.00 1.29 O ATOM 293 CB ALA B 18 -3.298 -2.385 4.910 1.00 1.48 C ATOM 0 H ALA B 18 -5.261 -3.687 4.295 1.00 1.30 H new ATOM 0 HA ALA B 18 -4.338 -1.118 3.503 1.00 1.24 H new ATOM 0 HB1 ALA B 18 -2.406 -1.759 4.952 1.00 1.48 H new ATOM 0 HB2 ALA B 18 -3.963 -2.124 5.733 1.00 1.48 H new ATOM 0 HB3 ALA B 18 -3.010 -3.433 4.994 1.00 1.48 H new ATOM 299 N GLY B 19 -2.468 -1.277 1.905 1.00 1.15 N ATOM 300 CA GLY B 19 -1.578 -1.226 0.750 1.00 1.23 C ATOM 301 C GLY B 19 -0.175 -1.762 1.035 1.00 1.34 C ATOM 302 O GLY B 19 0.224 -2.035 2.167 1.00 1.74 O ATOM 0 H GLY B 19 -2.585 -0.366 2.348 1.00 1.15 H new ATOM 0 HA2 GLY B 19 -2.019 -1.801 -0.064 1.00 1.23 H new ATOM 0 HA3 GLY B 19 -1.501 -0.194 0.406 1.00 1.23 H new ATOM 306 N GLN B 20 0.596 -1.897 -0.038 1.00 1.24 N ATOM 307 CA GLN B 20 1.911 -2.533 -0.061 1.00 1.34 C ATOM 308 C GLN B 20 2.896 -1.684 -0.872 1.00 1.03 C ATOM 309 O GLN B 20 2.479 -0.886 -1.711 1.00 1.01 O ATOM 310 CB GLN B 20 1.790 -3.971 -0.609 1.00 1.88 C ATOM 311 CG GLN B 20 1.249 -4.114 -2.049 1.00 1.92 C ATOM 312 CD GLN B 20 -0.203 -3.669 -2.239 1.00 2.35 C ATOM 313 OE1 GLN B 20 -0.513 -2.825 -3.063 1.00 2.97 O ATOM 314 NE2 GLN B 20 -1.139 -4.160 -1.454 1.00 2.81 N ATOM 0 H GLN B 20 0.311 -1.552 -0.955 1.00 1.24 H new ATOM 0 HA GLN B 20 2.303 -2.600 0.954 1.00 1.34 H new ATOM 0 HB2 GLN B 20 2.774 -4.437 -0.566 1.00 1.88 H new ATOM 0 HB3 GLN B 20 1.140 -4.537 0.058 1.00 1.88 H new ATOM 0 HG2 GLN B 20 1.882 -3.533 -2.719 1.00 1.92 H new ATOM 0 HG3 GLN B 20 1.337 -5.157 -2.353 1.00 1.92 H new ATOM 0 HE21 GLN B 20 -0.902 -4.867 -0.758 1.00 2.81 H new ATOM 0 HE22 GLN B 20 -2.101 -3.834 -1.542 1.00 2.81 H new ATOM 323 N ARG B 21 4.196 -1.838 -0.599 1.00 1.05 N ATOM 324 CA ARG B 21 5.244 -0.987 -1.173 1.00 0.96 C ATOM 325 C ARG B 21 5.520 -1.225 -2.664 1.00 1.04 C ATOM 326 O ARG B 21 5.398 -2.344 -3.164 1.00 1.21 O ATOM 327 CB ARG B 21 6.527 -1.077 -0.331 1.00 1.10 C ATOM 328 CG ARG B 21 7.396 -2.313 -0.599 1.00 2.08 C ATOM 329 CD ARG B 21 8.348 -2.582 0.583 1.00 2.17 C ATOM 330 NE ARG B 21 9.521 -3.428 0.250 1.00 3.72 N ATOM 331 CZ ARG B 21 9.540 -4.643 -0.290 1.00 5.02 C ATOM 332 NH1 ARG B 21 8.447 -5.238 -0.715 1.00 5.59 N ATOM 333 NH2 ARG B 21 10.684 -5.289 -0.410 1.00 6.41 N ATOM 0 H ARG B 21 4.552 -2.559 0.029 1.00 1.05 H new ATOM 0 HA ARG B 21 4.859 0.032 -1.131 1.00 0.96 H new ATOM 0 HB2 ARG B 21 7.126 -0.185 -0.513 1.00 1.10 H new ATOM 0 HB3 ARG B 21 6.252 -1.067 0.724 1.00 1.10 H new ATOM 0 HG2 ARG B 21 6.759 -3.182 -0.763 1.00 2.08 H new ATOM 0 HG3 ARG B 21 7.975 -2.165 -1.511 1.00 2.08 H new ATOM 0 HD2 ARG B 21 8.703 -1.627 0.971 1.00 2.17 H new ATOM 0 HD3 ARG B 21 7.786 -3.062 1.384 1.00 2.17 H new ATOM 0 HE ARG B 21 10.433 -3.024 0.464 1.00 3.72 H new ATOM 0 HH11 ARG B 21 7.546 -4.767 -0.636 1.00 5.59 H new ATOM 0 HH12 ARG B 21 8.500 -6.171 -1.124 1.00 5.59 H new ATOM 0 HH21 ARG B 21 11.550 -4.856 -0.089 1.00 6.41 H new ATOM 0 HH22 ARG B 21 10.702 -6.221 -0.824 1.00 6.41 H new ATOM 347 N GLY B 22 5.993 -0.174 -3.337 1.00 1.17 N ATOM 348 CA GLY B 22 6.390 -0.180 -4.750 1.00 1.47 C ATOM 349 C GLY B 22 7.790 -0.761 -4.997 1.00 1.42 C ATOM 350 O GLY B 22 8.496 -1.146 -4.065 1.00 1.77 O ATOM 0 H GLY B 22 6.115 0.739 -2.899 1.00 1.17 H new ATOM 0 HA2 GLY B 22 5.662 -0.757 -5.320 1.00 1.47 H new ATOM 0 HA3 GLY B 22 6.358 0.841 -5.131 1.00 1.47 H new ATOM 354 N VAL B 23 8.177 -0.848 -6.272 1.00 1.53 N ATOM 355 CA VAL B 23 9.319 -1.649 -6.754 1.00 1.65 C ATOM 356 C VAL B 23 10.659 -0.924 -6.613 1.00 1.42 C ATOM 357 O VAL B 23 10.722 0.284 -6.787 1.00 1.66 O ATOM 358 CB VAL B 23 9.093 -2.130 -8.211 1.00 2.37 C ATOM 359 CG1 VAL B 23 10.229 -3.035 -8.718 1.00 3.11 C ATOM 360 CG2 VAL B 23 7.768 -2.908 -8.326 1.00 3.03 C ATOM 0 H VAL B 23 7.696 -0.352 -7.022 1.00 1.53 H new ATOM 0 HA VAL B 23 9.373 -2.525 -6.108 1.00 1.65 H new ATOM 0 HB VAL B 23 9.065 -1.230 -8.826 1.00 2.37 H new ATOM 0 HG11 VAL B 23 10.019 -3.343 -9.743 1.00 3.11 H new ATOM 0 HG12 VAL B 23 11.171 -2.487 -8.689 1.00 3.11 H new ATOM 0 HG13 VAL B 23 10.303 -3.917 -8.082 1.00 3.11 H new ATOM 0 HG21 VAL B 23 7.627 -3.237 -9.356 1.00 3.03 H new ATOM 0 HG22 VAL B 23 7.798 -3.777 -7.668 1.00 3.03 H new ATOM 0 HG23 VAL B 23 6.940 -2.261 -8.036 1.00 3.03 H new ATOM 370 N VAL B 24 11.699 -1.683 -6.256 1.00 1.38 N ATOM 371 CA VAL B 24 13.011 -1.212 -5.768 1.00 1.33 C ATOM 372 C VAL B 24 13.933 -0.657 -6.866 1.00 1.37 C ATOM 373 O VAL B 24 13.720 -0.926 -8.047 1.00 1.51 O ATOM 374 CB VAL B 24 13.740 -2.330 -4.985 1.00 1.62 C ATOM 375 CG1 VAL B 24 12.855 -2.827 -3.824 1.00 2.14 C ATOM 376 CG2 VAL B 24 14.116 -3.538 -5.861 1.00 2.43 C ATOM 0 H VAL B 24 11.652 -2.701 -6.300 1.00 1.38 H new ATOM 0 HA VAL B 24 12.787 -0.376 -5.106 1.00 1.33 H new ATOM 0 HB VAL B 24 14.663 -1.886 -4.613 1.00 1.62 H new ATOM 0 HG11 VAL B 24 13.377 -3.614 -3.279 1.00 2.14 H new ATOM 0 HG12 VAL B 24 12.641 -1.998 -3.149 1.00 2.14 H new ATOM 0 HG13 VAL B 24 11.920 -3.221 -4.222 1.00 2.14 H new ATOM 0 HG21 VAL B 24 14.624 -4.285 -5.251 1.00 2.43 H new ATOM 0 HG22 VAL B 24 13.213 -3.972 -6.289 1.00 2.43 H new ATOM 0 HG23 VAL B 24 14.778 -3.213 -6.664 1.00 2.43 H new ATOM 386 N GLY B 25 14.971 0.084 -6.452 1.00 1.44 N ATOM 387 CA GLY B 25 16.013 0.637 -7.323 1.00 1.67 C ATOM 388 C GLY B 25 17.274 -0.227 -7.393 1.00 1.78 C ATOM 389 O GLY B 25 17.203 -1.400 -7.748 1.00 2.23 O ATOM 0 H GLY B 25 15.111 0.321 -5.470 1.00 1.44 H new ATOM 0 HA2 GLY B 25 15.609 0.757 -8.328 1.00 1.67 H new ATOM 0 HA3 GLY B 25 16.283 1.631 -6.967 1.00 1.67 H new ATOM 393 N LEU B 26 18.440 0.378 -7.132 1.00 1.61 N ATOM 394 CA LEU B 26 19.758 -0.070 -7.588 1.00 1.97 C ATOM 395 C LEU B 26 20.898 0.748 -6.936 1.00 1.83 C ATOM 396 O LEU B 26 20.651 1.864 -6.454 1.00 1.76 O ATOM 397 CB LEU B 26 19.815 -0.060 -9.144 1.00 2.66 C ATOM 398 CG LEU B 26 19.391 1.250 -9.856 1.00 3.00 C ATOM 399 CD1 LEU B 26 20.473 2.341 -9.879 1.00 4.67 C ATOM 400 CD2 LEU B 26 18.980 0.994 -11.308 1.00 2.88 C ATOM 0 H LEU B 26 18.490 1.230 -6.573 1.00 1.61 H new ATOM 0 HA LEU B 26 19.913 -1.099 -7.262 1.00 1.97 H new ATOM 0 HB2 LEU B 26 20.835 -0.295 -9.447 1.00 2.66 H new ATOM 0 HB3 LEU B 26 19.180 -0.866 -9.511 1.00 2.66 H new ATOM 0 HG LEU B 26 18.552 1.608 -9.259 1.00 3.00 H new ATOM 0 HD11 LEU B 26 20.091 3.221 -10.396 1.00 4.67 H new ATOM 0 HD12 LEU B 26 20.742 2.608 -8.857 1.00 4.67 H new ATOM 0 HD13 LEU B 26 21.355 1.968 -10.400 1.00 4.67 H new ATOM 0 HD21 LEU B 26 18.689 1.935 -11.775 1.00 2.88 H new ATOM 0 HD22 LEU B 26 19.820 0.562 -11.853 1.00 2.88 H new ATOM 0 HD23 LEU B 26 18.138 0.302 -11.331 1.00 2.88 H new ATOM 412 N PRO B 27 22.125 0.192 -6.914 1.00 2.05 N ATOM 413 CA PRO B 27 23.369 0.959 -6.867 1.00 2.27 C ATOM 414 C PRO B 27 23.775 1.479 -8.265 1.00 2.99 C ATOM 415 O PRO B 27 23.349 0.860 -9.271 1.00 3.23 O ATOM 416 CB PRO B 27 24.399 -0.039 -6.340 1.00 2.27 C ATOM 417 CG PRO B 27 23.964 -1.342 -7.009 1.00 2.60 C ATOM 418 CD PRO B 27 22.439 -1.221 -7.091 1.00 2.36 C ATOM 0 HA PRO B 27 23.278 1.848 -6.242 1.00 2.27 H new ATOM 0 HB2 PRO B 27 25.415 0.241 -6.618 1.00 2.27 H new ATOM 0 HB3 PRO B 27 24.374 -0.112 -5.253 1.00 2.27 H new ATOM 0 HG2 PRO B 27 24.410 -1.452 -7.997 1.00 2.60 H new ATOM 0 HG3 PRO B 27 24.265 -2.211 -6.425 1.00 2.60 H new ATOM 0 HD2 PRO B 27 22.072 -1.582 -8.052 1.00 2.36 H new ATOM 0 HD3 PRO B 27 21.960 -1.824 -6.320 1.00 2.36 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -22.936 -0.096 4.927 1.00 1.96 N ATOM 428 CA PRO C 11 -21.788 -0.131 3.983 1.00 1.79 C ATOM 429 C PRO C 11 -20.749 -1.201 4.389 1.00 1.59 C ATOM 430 O PRO C 11 -20.778 -1.667 5.539 1.00 1.60 O ATOM 431 CB PRO C 11 -21.171 1.282 3.956 1.00 1.73 C ATOM 432 CG PRO C 11 -21.666 1.930 5.248 1.00 1.82 C ATOM 433 CD PRO C 11 -23.054 1.311 5.367 1.00 1.98 C ATOM 0 HA PRO C 11 -22.128 -0.411 2.986 1.00 1.79 H new ATOM 0 HB2 PRO C 11 -20.082 1.241 3.922 1.00 1.73 H new ATOM 0 HB3 PRO C 11 -21.496 1.842 3.079 1.00 1.73 H new ATOM 0 HG2 PRO C 11 -21.032 1.688 6.101 1.00 1.82 H new ATOM 0 HG3 PRO C 11 -21.703 3.017 5.177 1.00 1.82 H new ATOM 0 HD2 PRO C 11 -23.414 1.365 6.394 1.00 1.98 H new ATOM 0 HD3 PRO C 11 -23.772 1.850 4.749 1.00 1.98 H new ATOM 443 N PRO C 12 -19.829 -1.564 3.476 1.00 1.51 N ATOM 444 CA PRO C 12 -18.621 -2.308 3.809 1.00 1.37 C ATOM 445 C PRO C 12 -17.660 -1.373 4.576 1.00 1.07 C ATOM 446 O PRO C 12 -18.109 -0.626 5.450 1.00 1.20 O ATOM 447 CB PRO C 12 -18.121 -2.819 2.454 1.00 1.59 C ATOM 448 CG PRO C 12 -18.504 -1.707 1.485 1.00 1.59 C ATOM 449 CD PRO C 12 -19.832 -1.211 2.057 1.00 1.66 C ATOM 0 HA PRO C 12 -18.751 -3.158 4.479 1.00 1.37 H new ATOM 0 HB2 PRO C 12 -17.044 -2.989 2.463 1.00 1.59 H new ATOM 0 HB3 PRO C 12 -18.591 -3.765 2.184 1.00 1.59 H new ATOM 0 HG2 PRO C 12 -17.754 -0.917 1.458 1.00 1.59 H new ATOM 0 HG3 PRO C 12 -18.614 -2.077 0.466 1.00 1.59 H new ATOM 0 HD2 PRO C 12 -19.933 -0.134 1.925 1.00 1.66 H new ATOM 0 HD3 PRO C 12 -20.674 -1.675 1.543 1.00 1.66 H new ATOM 457 N GLY C 13 -16.357 -1.411 4.291 1.00 0.86 N ATOM 458 CA GLY C 13 -15.411 -0.374 4.712 1.00 0.99 C ATOM 459 C GLY C 13 -15.304 0.727 3.643 1.00 1.18 C ATOM 460 O GLY C 13 -15.808 0.542 2.534 1.00 1.32 O ATOM 0 H GLY C 13 -15.925 -2.166 3.759 1.00 0.86 H new ATOM 0 HA2 GLY C 13 -15.736 0.060 5.658 1.00 0.99 H new ATOM 0 HA3 GLY C 13 -14.430 -0.817 4.885 1.00 0.99 H new ATOM 464 N PRO C 14 -14.639 1.856 3.938 1.00 1.61 N ATOM 465 CA PRO C 14 -14.363 2.882 2.942 1.00 2.11 C ATOM 466 C PRO C 14 -13.201 2.458 2.034 1.00 2.26 C ATOM 467 O PRO C 14 -13.371 2.353 0.826 1.00 3.82 O ATOM 468 CB PRO C 14 -14.057 4.146 3.753 1.00 2.66 C ATOM 469 CG PRO C 14 -13.476 3.616 5.067 1.00 2.59 C ATOM 470 CD PRO C 14 -14.170 2.266 5.254 1.00 1.94 C ATOM 0 HA PRO C 14 -15.200 3.052 2.265 1.00 2.11 H new ATOM 0 HB2 PRO C 14 -13.347 4.790 3.234 1.00 2.66 H new ATOM 0 HB3 PRO C 14 -14.957 4.737 3.925 1.00 2.66 H new ATOM 0 HG2 PRO C 14 -12.393 3.505 5.010 1.00 2.59 H new ATOM 0 HG3 PRO C 14 -13.684 4.291 5.897 1.00 2.59 H new ATOM 0 HD2 PRO C 14 -13.481 1.529 5.667 1.00 1.94 H new ATOM 0 HD3 PRO C 14 -15.002 2.351 5.953 1.00 1.94 H new ATOM 478 N GLN C 15 -12.025 2.196 2.608 1.00 1.11 N ATOM 479 CA GLN C 15 -10.722 2.412 2.025 1.00 1.03 C ATOM 480 C GLN C 15 -9.706 1.837 3.018 1.00 0.92 C ATOM 481 O GLN C 15 -9.800 2.094 4.218 1.00 1.28 O ATOM 482 CB GLN C 15 -10.550 3.942 1.858 1.00 1.13 C ATOM 483 CG GLN C 15 -9.148 4.403 1.451 1.00 0.99 C ATOM 484 CD GLN C 15 -8.790 3.877 0.082 1.00 0.96 C ATOM 485 OE1 GLN C 15 -8.257 2.684 0.042 1.00 1.28 O flip ATOM 486 NE2 GLN C 15 -9.070 4.477 -0.936 1.00 0.91 N flip ATOM 0 H GLN C 15 -11.966 1.804 3.548 1.00 1.11 H new ATOM 0 HA GLN C 15 -10.590 1.935 1.054 1.00 1.03 H new ATOM 0 HB2 GLN C 15 -11.261 4.291 1.109 1.00 1.13 H new ATOM 0 HB3 GLN C 15 -10.815 4.425 2.798 1.00 1.13 H new ATOM 0 HG2 GLN C 15 -9.104 5.492 1.451 1.00 0.99 H new ATOM 0 HG3 GLN C 15 -8.419 4.055 2.182 1.00 0.99 H new ATOM 0 HE21 GLN C 15 -9.485 5.407 -0.882 1.00 0.91 H new ATOM 0 HE22 GLN C 15 -8.890 4.051 -1.845 1.00 0.91 H new ATOM 495 N GLY C 16 -8.739 1.061 2.531 1.00 0.86 N ATOM 496 CA GLY C 16 -7.587 0.612 3.315 1.00 0.79 C ATOM 497 C GLY C 16 -6.516 1.691 3.409 1.00 0.89 C ATOM 498 O GLY C 16 -6.472 2.612 2.592 1.00 1.00 O ATOM 0 H GLY C 16 -8.732 0.722 1.569 1.00 0.86 H new ATOM 0 HA2 GLY C 16 -7.914 0.335 4.317 1.00 0.79 H new ATOM 0 HA3 GLY C 16 -7.163 -0.283 2.860 1.00 0.79 H new ATOM 502 N ILE C 17 -5.622 1.580 4.392 1.00 0.99 N ATOM 503 CA ILE C 17 -4.477 2.503 4.503 1.00 1.14 C ATOM 504 C ILE C 17 -3.524 2.307 3.314 1.00 0.93 C ATOM 505 O ILE C 17 -3.342 1.184 2.856 1.00 0.86 O ATOM 506 CB ILE C 17 -3.738 2.337 5.849 1.00 1.41 C ATOM 507 CG1 ILE C 17 -4.671 2.393 7.084 1.00 1.63 C ATOM 508 CG2 ILE C 17 -2.636 3.407 5.953 1.00 1.67 C ATOM 509 CD1 ILE C 17 -5.522 3.664 7.216 1.00 3.49 C ATOM 0 H ILE C 17 -5.662 0.868 5.121 1.00 0.99 H new ATOM 0 HA ILE C 17 -4.859 3.523 4.477 1.00 1.14 H new ATOM 0 HB ILE C 17 -3.303 1.338 5.857 1.00 1.41 H new ATOM 0 HG12 ILE C 17 -5.339 1.532 7.052 1.00 1.63 H new ATOM 0 HG13 ILE C 17 -4.062 2.290 7.982 1.00 1.63 H new ATOM 0 HG21 ILE C 17 -2.110 3.296 6.901 1.00 1.67 H new ATOM 0 HG22 ILE C 17 -1.931 3.285 5.130 1.00 1.67 H new ATOM 0 HG23 ILE C 17 -3.086 4.399 5.901 1.00 1.67 H new ATOM 0 HD11 ILE C 17 -6.137 3.598 8.114 1.00 3.49 H new ATOM 0 HD12 ILE C 17 -4.869 4.534 7.286 1.00 3.49 H new ATOM 0 HD13 ILE C 17 -6.165 3.763 6.342 1.00 3.49 H new ATOM 521 N ALA C 18 -2.915 3.388 2.821 1.00 1.02 N ATOM 522 CA ALA C 18 -1.947 3.372 1.724 1.00 0.99 C ATOM 523 C ALA C 18 -0.695 2.503 1.986 1.00 0.97 C ATOM 524 O ALA C 18 -0.339 2.198 3.128 1.00 1.09 O ATOM 525 CB ALA C 18 -1.572 4.828 1.410 1.00 1.19 C ATOM 0 H ALA C 18 -3.087 4.325 3.185 1.00 1.02 H new ATOM 0 HA ALA C 18 -2.418 2.895 0.865 1.00 0.99 H new ATOM 0 HB1 ALA C 18 -0.850 4.850 0.594 1.00 1.19 H new ATOM 0 HB2 ALA C 18 -2.466 5.379 1.118 1.00 1.19 H new ATOM 0 HB3 ALA C 18 -1.134 5.290 2.295 1.00 1.19 H new ATOM 531 N GLY C 19 0.005 2.146 0.904 1.00 0.94 N ATOM 532 CA GLY C 19 1.226 1.342 0.934 1.00 1.04 C ATOM 533 C GLY C 19 2.477 2.155 1.264 1.00 1.10 C ATOM 534 O GLY C 19 2.469 3.383 1.305 1.00 1.21 O ATOM 0 H GLY C 19 -0.271 2.416 -0.040 1.00 0.94 H new ATOM 0 HA2 GLY C 19 1.112 0.548 1.672 1.00 1.04 H new ATOM 0 HA3 GLY C 19 1.359 0.860 -0.035 1.00 1.04 H new ATOM 538 N GLN C 20 3.581 1.447 1.499 1.00 1.31 N ATOM 539 CA GLN C 20 4.820 2.005 2.054 1.00 1.53 C ATOM 540 C GLN C 20 5.832 2.382 0.950 1.00 1.22 C ATOM 541 O GLN C 20 5.604 2.139 -0.231 1.00 0.90 O ATOM 542 CB GLN C 20 5.442 1.009 3.065 1.00 2.07 C ATOM 543 CG GLN C 20 4.458 0.331 4.046 1.00 2.80 C ATOM 544 CD GLN C 20 3.560 -0.734 3.401 1.00 3.61 C ATOM 545 OE1 GLN C 20 3.925 -1.390 2.433 1.00 4.41 O ATOM 546 NE2 GLN C 20 2.325 -0.869 3.830 1.00 3.80 N ATOM 0 H GLN C 20 3.643 0.447 1.306 1.00 1.31 H new ATOM 0 HA GLN C 20 4.568 2.928 2.576 1.00 1.53 H new ATOM 0 HB2 GLN C 20 5.959 0.230 2.505 1.00 2.07 H new ATOM 0 HB3 GLN C 20 6.197 1.538 3.647 1.00 2.07 H new ATOM 0 HG2 GLN C 20 5.027 -0.130 4.853 1.00 2.80 H new ATOM 0 HG3 GLN C 20 3.827 1.097 4.498 1.00 2.80 H new ATOM 0 HE21 GLN C 20 2.003 -0.331 4.635 1.00 3.80 H new ATOM 0 HE22 GLN C 20 1.689 -1.512 3.358 1.00 3.80 H new ATOM 555 N ARG C 21 6.992 2.944 1.314 1.00 1.56 N ATOM 556 CA ARG C 21 8.122 3.104 0.383 1.00 1.48 C ATOM 557 C ARG C 21 8.784 1.747 0.110 1.00 1.40 C ATOM 558 O ARG C 21 8.956 0.942 1.029 1.00 1.59 O ATOM 559 CB ARG C 21 9.134 4.105 0.968 1.00 1.85 C ATOM 560 CG ARG C 21 10.275 4.533 0.016 1.00 1.99 C ATOM 561 CD ARG C 21 11.578 4.759 0.803 1.00 2.27 C ATOM 562 NE ARG C 21 12.709 5.264 -0.009 1.00 2.69 N ATOM 563 CZ ARG C 21 12.944 6.531 -0.338 1.00 2.54 C ATOM 564 NH1 ARG C 21 12.004 7.451 -0.233 1.00 2.86 N ATOM 565 NH2 ARG C 21 14.133 6.895 -0.777 1.00 3.50 N ATOM 0 H ARG C 21 7.175 3.298 2.253 1.00 1.56 H new ATOM 0 HA ARG C 21 7.756 3.494 -0.567 1.00 1.48 H new ATOM 0 HB2 ARG C 21 8.594 4.998 1.284 1.00 1.85 H new ATOM 0 HB3 ARG C 21 9.576 3.667 1.863 1.00 1.85 H new ATOM 0 HG2 ARG C 21 10.430 3.766 -0.743 1.00 1.99 H new ATOM 0 HG3 ARG C 21 9.996 5.448 -0.507 1.00 1.99 H new ATOM 0 HD2 ARG C 21 11.382 5.466 1.609 1.00 2.27 H new ATOM 0 HD3 ARG C 21 11.873 3.819 1.269 1.00 2.27 H new ATOM 0 HE ARG C 21 13.375 4.570 -0.350 1.00 2.69 H new ATOM 0 HH11 ARG C 21 11.076 7.196 0.106 1.00 2.86 H new ATOM 0 HH12 ARG C 21 12.205 8.417 -0.491 1.00 2.86 H new ATOM 0 HH21 ARG C 21 14.878 6.204 -0.866 1.00 3.50 H new ATOM 0 HH22 ARG C 21 14.308 7.868 -1.028 1.00 3.50 H new ATOM 579 N GLY C 22 9.204 1.495 -1.132 1.00 1.25 N ATOM 580 CA GLY C 22 10.081 0.367 -1.455 1.00 1.24 C ATOM 581 C GLY C 22 11.494 0.553 -0.887 1.00 1.23 C ATOM 582 O GLY C 22 11.836 1.600 -0.339 1.00 1.32 O ATOM 0 H GLY C 22 8.947 2.064 -1.939 1.00 1.25 H new ATOM 0 HA2 GLY C 22 9.650 -0.552 -1.059 1.00 1.24 H new ATOM 0 HA3 GLY C 22 10.138 0.251 -2.537 1.00 1.24 H new ATOM 586 N VAL C 23 12.319 -0.482 -1.021 1.00 1.28 N ATOM 587 CA VAL C 23 13.715 -0.499 -0.554 1.00 1.35 C ATOM 588 C VAL C 23 14.561 0.439 -1.424 1.00 1.10 C ATOM 589 O VAL C 23 14.339 0.509 -2.629 1.00 1.00 O ATOM 590 CB VAL C 23 14.314 -1.928 -0.567 1.00 1.60 C ATOM 591 CG1 VAL C 23 15.568 -1.993 0.309 1.00 1.89 C ATOM 592 CG2 VAL C 23 13.310 -2.983 -0.049 1.00 1.79 C ATOM 0 H VAL C 23 12.036 -1.355 -1.466 1.00 1.28 H new ATOM 0 HA VAL C 23 13.727 -0.153 0.479 1.00 1.35 H new ATOM 0 HB VAL C 23 14.560 -2.152 -1.605 1.00 1.60 H new ATOM 0 HG11 VAL C 23 15.975 -3.004 0.288 1.00 1.89 H new ATOM 0 HG12 VAL C 23 16.313 -1.294 -0.070 1.00 1.89 H new ATOM 0 HG13 VAL C 23 15.310 -1.727 1.334 1.00 1.89 H new ATOM 0 HG21 VAL C 23 13.773 -3.970 -0.076 1.00 1.79 H new ATOM 0 HG22 VAL C 23 13.026 -2.743 0.976 1.00 1.79 H new ATOM 0 HG23 VAL C 23 12.422 -2.981 -0.681 1.00 1.79 H new ATOM 602 N VAL C 24 15.504 1.154 -0.810 1.00 1.16 N ATOM 603 CA VAL C 24 16.459 2.036 -1.498 1.00 1.11 C ATOM 604 C VAL C 24 17.554 1.225 -2.219 1.00 0.98 C ATOM 605 O VAL C 24 17.585 -0.005 -2.119 1.00 1.09 O ATOM 606 CB VAL C 24 17.077 3.070 -0.520 1.00 1.53 C ATOM 607 CG1 VAL C 24 16.009 4.120 -0.162 1.00 2.08 C ATOM 608 CG2 VAL C 24 17.603 2.434 0.779 1.00 2.57 C ATOM 0 H VAL C 24 15.632 1.139 0.202 1.00 1.16 H new ATOM 0 HA VAL C 24 15.906 2.589 -2.257 1.00 1.11 H new ATOM 0 HB VAL C 24 17.929 3.522 -1.027 1.00 1.53 H new ATOM 0 HG11 VAL C 24 16.434 4.851 0.525 1.00 2.08 H new ATOM 0 HG12 VAL C 24 15.677 4.625 -1.069 1.00 2.08 H new ATOM 0 HG13 VAL C 24 15.159 3.628 0.312 1.00 2.08 H new ATOM 0 HG21 VAL C 24 18.022 3.210 1.420 1.00 2.57 H new ATOM 0 HG22 VAL C 24 16.784 1.938 1.299 1.00 2.57 H new ATOM 0 HG23 VAL C 24 18.376 1.704 0.540 1.00 2.57 H new ATOM 618 N GLY C 25 18.467 1.928 -2.900 1.00 0.95 N ATOM 619 CA GLY C 25 19.769 1.403 -3.346 1.00 1.01 C ATOM 620 C GLY C 25 20.690 0.947 -2.202 1.00 1.29 C ATOM 621 O GLY C 25 20.252 0.818 -1.057 1.00 1.68 O ATOM 0 H GLY C 25 18.320 2.902 -3.164 1.00 0.95 H new ATOM 0 HA2 GLY C 25 19.598 0.561 -4.017 1.00 1.01 H new ATOM 0 HA3 GLY C 25 20.280 2.173 -3.924 1.00 1.01 H new ATOM 625 N LEU C 26 21.944 0.625 -2.543 1.00 1.35 N ATOM 626 CA LEU C 26 22.904 -0.054 -1.643 1.00 1.77 C ATOM 627 C LEU C 26 23.963 0.887 -1.045 1.00 2.04 C ATOM 628 O LEU C 26 24.652 1.552 -1.845 1.00 2.17 O ATOM 629 CB LEU C 26 23.589 -1.234 -2.371 1.00 1.99 C ATOM 630 CG LEU C 26 22.695 -2.190 -3.174 1.00 2.44 C ATOM 631 CD1 LEU C 26 23.524 -3.386 -3.639 1.00 3.58 C ATOM 632 CD2 LEU C 26 21.511 -2.718 -2.369 1.00 2.86 C ATOM 0 H LEU C 26 22.333 0.829 -3.464 1.00 1.35 H new ATOM 0 HA LEU C 26 22.316 -0.428 -0.805 1.00 1.77 H new ATOM 0 HB2 LEU C 26 24.335 -0.822 -3.050 1.00 1.99 H new ATOM 0 HB3 LEU C 26 24.126 -1.822 -1.626 1.00 1.99 H new ATOM 0 HG LEU C 26 22.302 -1.619 -4.015 1.00 2.44 H new ATOM 0 HD11 LEU C 26 22.892 -4.067 -4.209 1.00 3.58 H new ATOM 0 HD12 LEU C 26 24.343 -3.038 -4.268 1.00 3.58 H new ATOM 0 HD13 LEU C 26 23.929 -3.907 -2.772 1.00 3.58 H new ATOM 0 HD21 LEU C 26 20.918 -3.388 -2.991 1.00 2.86 H new ATOM 0 HD22 LEU C 26 21.877 -3.261 -1.498 1.00 2.86 H new ATOM 0 HD23 LEU C 26 20.892 -1.883 -2.042 1.00 2.86 H new TER 644 LEU C 26