USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 367 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 10 GLN : amide:sc= -0.321 K(o=-0.32,f=-2.5!) USER MOD Single : A 1 GLY N :NH3+ -171:sc= -0.0261 (180deg=-0.13) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0265 X(o=-0.027,f=-0.26) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00516 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= 0.0193 X(o=0.019,f=-0.15) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.985 4.371 -11.122 1.00 0.00 N ATOM 2 CA GLY A 1 -19.466 5.773 -11.263 1.00 0.00 C ATOM 3 C GLY A 1 -20.089 6.304 -9.986 1.00 0.00 C ATOM 4 O GLY A 1 -20.032 7.504 -9.714 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.435 4.106 -11.964 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.384 4.294 -10.277 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.800 3.732 -11.026 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.632 6.413 -11.550 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.198 5.823 -12.069 1.00 0.00 H new ATOM 10 N LYS A 2 -20.685 5.411 -9.203 1.00 0.00 N ATOM 11 CA LYS A 2 -21.320 5.796 -7.950 1.00 0.00 C ATOM 12 C LYS A 2 -20.291 6.315 -6.953 1.00 0.00 C ATOM 13 O LYS A 2 -19.513 5.542 -6.392 1.00 0.00 O ATOM 14 CB LYS A 2 -22.075 4.610 -7.349 1.00 0.00 C ATOM 15 CG LYS A 2 -23.430 4.361 -7.992 1.00 0.00 C ATOM 16 CD LYS A 2 -23.293 3.999 -9.463 1.00 0.00 C ATOM 17 CE LYS A 2 -24.556 3.345 -9.998 1.00 0.00 C ATOM 18 NZ LYS A 2 -24.410 1.867 -10.101 1.00 0.00 N ATOM 0 H LYS A 2 -20.741 4.415 -9.415 1.00 0.00 H new ATOM 0 HA LYS A 2 -22.027 6.597 -8.164 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -21.464 3.713 -7.450 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.215 4.782 -6.282 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -23.941 3.556 -7.465 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -24.050 5.252 -7.892 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -23.075 4.897 -10.041 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -22.448 3.323 -9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -25.394 3.583 -9.343 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.791 3.757 -10.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.291 1.456 -10.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -23.626 1.640 -10.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -24.211 1.471 -9.160 1.00 0.00 H new ATOM 32 N ILE A 3 -20.292 7.624 -6.734 1.00 0.00 N ATOM 33 CA ILE A 3 -19.359 8.245 -5.803 1.00 0.00 C ATOM 34 C ILE A 3 -19.586 7.743 -4.378 1.00 0.00 C ATOM 35 O ILE A 3 -18.636 7.364 -3.689 1.00 0.00 O ATOM 36 CB ILE A 3 -19.470 9.785 -5.817 1.00 0.00 C ATOM 37 CG1 ILE A 3 -19.857 10.298 -7.208 1.00 0.00 C ATOM 38 CG2 ILE A 3 -18.157 10.402 -5.374 1.00 0.00 C ATOM 39 CD1 ILE A 3 -21.319 10.669 -7.330 1.00 0.00 C ATOM 0 H ILE A 3 -20.930 8.277 -7.189 1.00 0.00 H new ATOM 0 HA ILE A 3 -18.359 7.963 -6.134 1.00 0.00 H new ATOM 0 HB ILE A 3 -20.256 10.078 -5.121 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -19.248 11.170 -7.447 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -19.622 9.532 -7.947 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -18.243 11.489 -5.386 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -17.921 10.068 -4.364 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -17.362 10.093 -6.053 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -21.521 11.024 -8.341 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -21.935 9.794 -7.122 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -21.555 11.457 -6.615 1.00 0.00 H new ATOM 51 N PRO A 4 -20.848 7.732 -3.910 1.00 0.00 N ATOM 52 CA PRO A 4 -21.185 7.274 -2.557 1.00 0.00 C ATOM 53 C PRO A 4 -20.849 5.802 -2.349 1.00 0.00 C ATOM 54 O PRO A 4 -20.107 5.445 -1.435 1.00 0.00 O ATOM 55 CB PRO A 4 -22.701 7.494 -2.459 1.00 0.00 C ATOM 56 CG PRO A 4 -23.031 8.444 -3.558 1.00 0.00 C ATOM 57 CD PRO A 4 -22.044 8.165 -4.651 1.00 0.00 C ATOM 0 HA PRO A 4 -20.619 7.812 -1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -23.243 6.555 -2.574 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -22.977 7.905 -1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -24.053 8.297 -3.908 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -22.956 9.477 -3.218 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -22.401 7.391 -5.330 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -21.847 9.052 -5.254 1.00 0.00 H new ATOM 65 N VAL A 5 -21.408 4.957 -3.204 1.00 0.00 N ATOM 66 CA VAL A 5 -21.182 3.523 -3.128 1.00 0.00 C ATOM 67 C VAL A 5 -19.696 3.187 -3.197 1.00 0.00 C ATOM 68 O VAL A 5 -19.257 2.168 -2.667 1.00 0.00 O ATOM 69 CB VAL A 5 -21.918 2.792 -4.262 1.00 0.00 C ATOM 70 CG1 VAL A 5 -21.869 1.296 -4.039 1.00 0.00 C ATOM 71 CG2 VAL A 5 -23.358 3.275 -4.373 1.00 0.00 C ATOM 0 H VAL A 5 -22.026 5.244 -3.963 1.00 0.00 H new ATOM 0 HA VAL A 5 -21.573 3.189 -2.167 1.00 0.00 H new ATOM 0 HB VAL A 5 -21.415 3.019 -5.202 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -22.394 0.790 -4.849 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -20.831 0.965 -4.017 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -22.347 1.054 -3.090 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -23.859 2.743 -5.182 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -23.880 3.083 -3.435 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -23.368 4.345 -4.581 1.00 0.00 H new ATOM 81 N LYS A 6 -18.927 4.049 -3.856 1.00 0.00 N ATOM 82 CA LYS A 6 -17.491 3.838 -3.992 1.00 0.00 C ATOM 83 C LYS A 6 -16.822 3.742 -2.627 1.00 0.00 C ATOM 84 O LYS A 6 -15.905 2.945 -2.427 1.00 0.00 O ATOM 85 CB LYS A 6 -16.861 4.971 -4.804 1.00 0.00 C ATOM 86 CG LYS A 6 -15.407 4.719 -5.172 1.00 0.00 C ATOM 87 CD LYS A 6 -15.291 3.835 -6.403 1.00 0.00 C ATOM 88 CE LYS A 6 -14.142 2.849 -6.274 1.00 0.00 C ATOM 89 NZ LYS A 6 -12.915 3.333 -6.968 1.00 0.00 N ATOM 0 H LYS A 6 -19.274 4.898 -4.303 1.00 0.00 H new ATOM 0 HA LYS A 6 -17.337 2.896 -4.518 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -17.438 5.117 -5.717 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -16.928 5.897 -4.233 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -14.907 5.670 -5.357 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.895 4.247 -4.334 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -16.224 3.291 -6.551 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.141 4.457 -7.286 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.922 2.684 -5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.440 1.887 -6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.154 2.633 -6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.118 3.466 -7.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.616 4.238 -6.553 1.00 0.00 H new ATOM 103 N ALA A 7 -17.290 4.556 -1.688 1.00 0.00 N ATOM 104 CA ALA A 7 -16.742 4.558 -0.338 1.00 0.00 C ATOM 105 C ALA A 7 -16.874 3.182 0.302 1.00 0.00 C ATOM 106 O ALA A 7 -15.899 2.620 0.804 1.00 0.00 O ATOM 107 CB ALA A 7 -17.437 5.609 0.514 1.00 0.00 C ATOM 0 H ALA A 7 -18.047 5.223 -1.837 1.00 0.00 H new ATOM 0 HA ALA A 7 -15.682 4.804 -0.400 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.017 5.598 1.520 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -17.290 6.593 0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.504 5.390 0.564 1.00 0.00 H new ATOM 113 N ILE A 8 -18.086 2.641 0.275 1.00 0.00 N ATOM 114 CA ILE A 8 -18.353 1.329 0.848 1.00 0.00 C ATOM 115 C ILE A 8 -17.605 0.240 0.088 1.00 0.00 C ATOM 116 O ILE A 8 -16.996 -0.646 0.688 1.00 0.00 O ATOM 117 CB ILE A 8 -19.859 1.003 0.827 1.00 0.00 C ATOM 118 CG1 ILE A 8 -20.675 2.208 1.303 1.00 0.00 C ATOM 119 CG2 ILE A 8 -20.146 -0.216 1.691 1.00 0.00 C ATOM 120 CD1 ILE A 8 -21.763 2.620 0.335 1.00 0.00 C ATOM 0 H ILE A 8 -18.901 3.093 -0.139 1.00 0.00 H new ATOM 0 HA ILE A 8 -18.007 1.358 1.881 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.153 0.776 -0.198 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -21.127 1.973 2.267 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -20.003 3.051 1.463 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -21.213 -0.435 1.667 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.591 -1.072 1.308 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -19.840 -0.015 2.717 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -22.301 3.479 0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -21.316 2.886 -0.623 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -22.457 1.791 0.194 1.00 0.00 H new ATOM 132 N LYS A 9 -17.656 0.318 -1.235 1.00 0.00 N ATOM 133 CA LYS A 9 -16.985 -0.658 -2.086 1.00 0.00 C ATOM 134 C LYS A 9 -15.479 -0.642 -1.848 1.00 0.00 C ATOM 135 O LYS A 9 -14.817 -1.677 -1.925 1.00 0.00 O ATOM 136 CB LYS A 9 -17.287 -0.376 -3.558 1.00 0.00 C ATOM 137 CG LYS A 9 -17.449 -1.632 -4.399 1.00 0.00 C ATOM 138 CD LYS A 9 -18.908 -2.037 -4.519 1.00 0.00 C ATOM 139 CE LYS A 9 -19.064 -3.547 -4.592 1.00 0.00 C ATOM 140 NZ LYS A 9 -20.270 -4.017 -3.859 1.00 0.00 N ATOM 0 H LYS A 9 -18.155 1.048 -1.744 1.00 0.00 H new ATOM 0 HA LYS A 9 -17.363 -1.648 -1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.199 0.216 -3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -16.482 0.229 -3.976 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.035 -1.462 -5.393 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.880 -2.447 -3.952 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.464 -1.654 -3.664 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -19.341 -1.582 -5.410 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.131 -3.855 -5.635 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.177 -4.024 -4.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.340 -5.052 -3.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.195 -3.746 -2.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -21.119 -3.582 -4.273 1.00 0.00 H new ATOM 154 N GLN A 10 -14.943 0.541 -1.563 1.00 0.00 N ATOM 155 CA GLN A 10 -13.514 0.691 -1.316 1.00 0.00 C ATOM 156 C GLN A 10 -13.109 -0.021 -0.029 1.00 0.00 C ATOM 157 O GLN A 10 -12.041 -0.630 0.046 1.00 0.00 O ATOM 158 CB GLN A 10 -13.142 2.173 -1.233 1.00 0.00 C ATOM 159 CG GLN A 10 -12.739 2.775 -2.568 1.00 0.00 C ATOM 160 CD GLN A 10 -11.518 3.670 -2.458 1.00 0.00 C ATOM 161 OE1 GLN A 10 -11.040 3.956 -1.362 1.00 0.00 O ATOM 162 NE2 GLN A 10 -11.008 4.117 -3.601 1.00 0.00 N ATOM 0 H GLN A 10 -15.476 1.408 -1.498 1.00 0.00 H new ATOM 0 HA GLN A 10 -12.976 0.236 -2.147 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.990 2.730 -0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -12.321 2.294 -0.527 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.535 1.973 -3.277 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -13.573 3.351 -2.969 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -11.437 3.854 -4.488 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.187 4.723 -3.591 1.00 0.00 H new ATOM 171 N ALA A 11 -13.971 0.059 0.978 1.00 0.00 N ATOM 172 CA ALA A 11 -13.705 -0.581 2.263 1.00 0.00 C ATOM 173 C ALA A 11 -13.606 -2.092 2.110 1.00 0.00 C ATOM 174 O ALA A 11 -12.779 -2.741 2.751 1.00 0.00 O ATOM 175 CB ALA A 11 -14.786 -0.217 3.266 1.00 0.00 C ATOM 0 H ALA A 11 -14.859 0.559 0.931 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.747 -0.217 2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.575 -0.701 4.220 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -14.805 0.864 3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -15.754 -0.553 2.895 1.00 0.00 H new ATOM 181 N GLY A 12 -14.453 -2.647 1.251 1.00 0.00 N ATOM 182 CA GLY A 12 -14.446 -4.080 1.022 1.00 0.00 C ATOM 183 C GLY A 12 -13.217 -4.536 0.262 1.00 0.00 C ATOM 184 O GLY A 12 -12.785 -5.680 0.392 1.00 0.00 O ATOM 0 H GLY A 12 -15.145 -2.130 0.709 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.491 -4.599 1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.340 -4.361 0.465 1.00 0.00 H new ATOM 188 N LYS A 13 -12.653 -3.635 -0.536 1.00 0.00 N ATOM 189 CA LYS A 13 -11.464 -3.945 -1.321 1.00 0.00 C ATOM 190 C LYS A 13 -10.214 -3.916 -0.447 1.00 0.00 C ATOM 191 O LYS A 13 -9.314 -4.742 -0.604 1.00 0.00 O ATOM 192 CB LYS A 13 -11.319 -2.951 -2.476 1.00 0.00 C ATOM 193 CG LYS A 13 -11.790 -3.498 -3.814 1.00 0.00 C ATOM 194 CD LYS A 13 -13.193 -3.018 -4.148 1.00 0.00 C ATOM 195 CE LYS A 13 -13.724 -3.686 -5.407 1.00 0.00 C ATOM 196 NZ LYS A 13 -13.610 -2.797 -6.597 1.00 0.00 N ATOM 0 H LYS A 13 -13.001 -2.684 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.577 -4.950 -1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.886 -2.050 -2.242 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.273 -2.657 -2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.101 -3.186 -4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.773 -4.588 -3.789 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.860 -3.231 -3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.186 -1.936 -4.283 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.173 -4.609 -5.589 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.768 -3.962 -5.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.982 -3.289 -7.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.157 -1.927 -6.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.611 -2.554 -6.754 1.00 0.00 H new ATOM 210 N VAL A 14 -10.164 -2.959 0.475 1.00 0.00 N ATOM 211 CA VAL A 14 -9.031 -2.819 1.374 1.00 0.00 C ATOM 212 C VAL A 14 -8.810 -4.089 2.188 1.00 0.00 C ATOM 213 O VAL A 14 -7.679 -4.426 2.536 1.00 0.00 O ATOM 214 CB VAL A 14 -9.229 -1.634 2.337 1.00 0.00 C ATOM 215 CG1 VAL A 14 -7.917 -1.284 3.011 1.00 0.00 C ATOM 216 CG2 VAL A 14 -9.794 -0.425 1.603 1.00 0.00 C ATOM 0 H VAL A 14 -10.900 -2.268 0.617 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.154 -2.636 0.753 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.948 -1.928 3.102 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.069 -0.445 3.690 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -7.556 -2.145 3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.181 -1.010 2.255 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -9.925 0.399 2.305 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.105 -0.123 0.814 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -10.757 -0.684 1.164 1.00 0.00 H new ATOM 226 N ILE A 15 -9.898 -4.791 2.485 1.00 0.00 N ATOM 227 CA ILE A 15 -9.819 -6.025 3.259 1.00 0.00 C ATOM 228 C ILE A 15 -9.002 -7.078 2.520 1.00 0.00 C ATOM 229 O ILE A 15 -8.146 -7.739 3.107 1.00 0.00 O ATOM 230 CB ILE A 15 -11.222 -6.589 3.564 1.00 0.00 C ATOM 231 CG1 ILE A 15 -12.088 -5.526 4.242 1.00 0.00 C ATOM 232 CG2 ILE A 15 -11.119 -7.829 4.439 1.00 0.00 C ATOM 233 CD1 ILE A 15 -13.573 -5.788 4.122 1.00 0.00 C ATOM 0 H ILE A 15 -10.842 -4.528 2.203 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.327 -5.782 4.201 1.00 0.00 H new ATOM 0 HB ILE A 15 -11.694 -6.871 2.622 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -11.821 -5.471 5.297 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.863 -4.553 3.805 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.118 -8.213 4.644 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -10.536 -8.591 3.922 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -10.629 -7.572 5.378 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -14.124 -4.994 4.626 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.854 -5.813 3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -13.812 -6.746 4.585 1.00 0.00 H new ATOM 245 N GLY A 16 -9.270 -7.228 1.228 1.00 0.00 N ATOM 246 CA GLY A 16 -8.547 -8.201 0.430 1.00 0.00 C ATOM 247 C GLY A 16 -7.202 -7.678 -0.032 1.00 0.00 C ATOM 248 O GLY A 16 -6.203 -8.395 0.006 1.00 0.00 O ATOM 0 H GLY A 16 -9.974 -6.694 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.400 -9.110 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.147 -8.473 -0.439 1.00 0.00 H new ATOM 252 N LYS A 17 -7.176 -6.421 -0.468 1.00 0.00 N ATOM 253 CA LYS A 17 -5.941 -5.802 -0.933 1.00 0.00 C ATOM 254 C LYS A 17 -4.892 -5.811 0.174 1.00 0.00 C ATOM 255 O LYS A 17 -3.696 -5.923 -0.092 1.00 0.00 O ATOM 256 CB LYS A 17 -6.205 -4.368 -1.402 1.00 0.00 C ATOM 257 CG LYS A 17 -5.903 -4.144 -2.874 1.00 0.00 C ATOM 258 CD LYS A 17 -6.805 -3.076 -3.471 1.00 0.00 C ATOM 259 CE LYS A 17 -6.688 -3.030 -4.987 1.00 0.00 C ATOM 260 NZ LYS A 17 -8.007 -2.806 -5.638 1.00 0.00 N ATOM 0 H LYS A 17 -7.995 -5.814 -0.508 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.562 -6.379 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.249 -4.119 -1.212 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.601 -3.683 -0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.860 -3.849 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.033 -5.079 -3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.840 -3.274 -3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.543 -2.103 -3.055 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.001 -2.234 -5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.260 -3.966 -5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.885 -2.781 -6.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.655 -3.579 -5.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.405 -1.901 -5.315 1.00 0.00 H new ATOM 274 N GLY A 18 -5.353 -5.699 1.414 1.00 0.00 N ATOM 275 CA GLY A 18 -4.443 -5.707 2.541 1.00 0.00 C ATOM 276 C GLY A 18 -3.757 -7.046 2.706 1.00 0.00 C ATOM 277 O GLY A 18 -2.602 -7.113 3.119 1.00 0.00 O ATOM 0 H GLY A 18 -6.339 -5.603 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.692 -4.929 2.406 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.991 -5.466 3.452 1.00 0.00 H new ATOM 281 N LEU A 19 -4.473 -8.117 2.374 1.00 0.00 N ATOM 282 CA LEU A 19 -3.923 -9.462 2.483 1.00 0.00 C ATOM 283 C LEU A 19 -2.894 -9.706 1.385 1.00 0.00 C ATOM 284 O LEU A 19 -1.767 -10.117 1.657 1.00 0.00 O ATOM 285 CB LEU A 19 -5.040 -10.506 2.404 1.00 0.00 C ATOM 286 CG LEU A 19 -5.537 -11.024 3.754 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.692 -10.175 4.260 1.00 0.00 C ATOM 288 CD2 LEU A 19 -5.954 -12.483 3.642 1.00 0.00 C ATOM 0 H LEU A 19 -5.432 -8.079 2.029 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.429 -9.555 3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.883 -10.074 1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.685 -11.352 1.815 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.720 -10.953 4.473 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.032 -10.559 5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.361 -9.143 4.378 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.513 -10.213 3.544 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.305 -12.836 4.611 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.755 -12.577 2.909 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.100 -13.082 3.325 1.00 0.00 H new ATOM 300 N ARG A 20 -3.288 -9.442 0.144 1.00 0.00 N ATOM 301 CA ARG A 20 -2.390 -9.624 -0.991 1.00 0.00 C ATOM 302 C ARG A 20 -1.269 -8.588 -0.967 1.00 0.00 C ATOM 303 O ARG A 20 -0.265 -8.734 -1.665 1.00 0.00 O ATOM 304 CB ARG A 20 -3.164 -9.536 -2.309 1.00 0.00 C ATOM 305 CG ARG A 20 -4.007 -8.276 -2.445 1.00 0.00 C ATOM 306 CD ARG A 20 -5.348 -8.568 -3.100 1.00 0.00 C ATOM 307 NE ARG A 20 -5.411 -8.059 -4.468 1.00 0.00 N ATOM 308 CZ ARG A 20 -6.545 -7.905 -5.150 1.00 0.00 C ATOM 309 NH1 ARG A 20 -7.708 -8.220 -4.597 1.00 0.00 N ATOM 310 NH2 ARG A 20 -6.513 -7.435 -6.390 1.00 0.00 N ATOM 0 H ARG A 20 -4.218 -9.103 -0.101 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.944 -10.616 -0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.457 -9.580 -3.138 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.813 -10.407 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.170 -7.839 -1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.466 -7.537 -3.036 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.522 -9.644 -3.105 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.146 -8.119 -2.509 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.536 -7.807 -4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.738 -8.583 -3.644 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.573 -8.100 -5.124 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.621 -7.192 -6.820 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.381 -7.317 -6.913 1.00 0.00 H new ATOM 324 N ALA A 21 -1.445 -7.544 -0.159 1.00 0.00 N ATOM 325 CA ALA A 21 -0.443 -6.492 -0.043 1.00 0.00 C ATOM 326 C ALA A 21 0.649 -6.884 0.942 1.00 0.00 C ATOM 327 O ALA A 21 1.829 -6.612 0.716 1.00 0.00 O ATOM 328 CB ALA A 21 -1.098 -5.186 0.383 1.00 0.00 C ATOM 0 H ALA A 21 -2.271 -7.406 0.423 1.00 0.00 H new ATOM 0 HA ALA A 21 0.019 -6.352 -1.020 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.339 -4.408 0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.839 -4.892 -0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.586 -5.321 1.348 1.00 0.00 H new ATOM 334 N ILE A 22 0.253 -7.530 2.033 1.00 0.00 N ATOM 335 CA ILE A 22 1.204 -7.964 3.049 1.00 0.00 C ATOM 336 C ILE A 22 2.070 -9.105 2.528 1.00 0.00 C ATOM 337 O ILE A 22 3.225 -9.256 2.929 1.00 0.00 O ATOM 338 CB ILE A 22 0.489 -8.413 4.341 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.372 -7.275 4.894 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.501 -8.872 5.385 1.00 0.00 C ATOM 341 CD1 ILE A 22 -1.626 -7.752 5.594 1.00 0.00 C ATOM 0 H ILE A 22 -0.719 -7.764 2.236 1.00 0.00 H new ATOM 0 HA ILE A 22 1.836 -7.107 3.282 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.159 -9.256 4.101 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.223 -6.686 5.592 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.652 -6.611 4.076 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.976 -9.184 6.288 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.075 -9.710 4.991 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.176 -8.050 5.624 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.187 -6.893 5.960 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.242 -8.316 4.893 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.353 -8.392 6.433 1.00 0.00 H new ATOM 353 N ASN A 23 1.508 -9.909 1.630 1.00 0.00 N ATOM 354 CA ASN A 23 2.231 -11.034 1.051 1.00 0.00 C ATOM 355 C ASN A 23 3.301 -10.546 0.078 1.00 0.00 C ATOM 356 O ASN A 23 4.414 -11.071 0.048 1.00 0.00 O ATOM 357 CB ASN A 23 1.263 -11.976 0.333 1.00 0.00 C ATOM 358 CG ASN A 23 1.652 -13.434 0.492 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.906 -13.903 1.600 1.00 0.00 O ATOM 360 ND2 ASN A 23 1.701 -14.157 -0.621 1.00 0.00 N ATOM 0 H ASN A 23 0.553 -9.801 1.288 1.00 0.00 H new ATOM 0 HA ASN A 23 2.719 -11.577 1.860 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.257 -11.826 0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.234 -11.724 -0.727 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.957 -15.143 -0.578 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.482 -13.726 -1.519 1.00 0.00 H new ATOM 367 N ILE A 24 2.955 -9.537 -0.715 1.00 0.00 N ATOM 368 CA ILE A 24 3.883 -8.976 -1.690 1.00 0.00 C ATOM 369 C ILE A 24 4.822 -7.965 -1.036 1.00 0.00 C ATOM 370 O ILE A 24 5.944 -7.758 -1.498 1.00 0.00 O ATOM 371 CB ILE A 24 3.136 -8.291 -2.848 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.050 -9.215 -3.400 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.110 -7.894 -3.948 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.010 -8.495 -4.235 1.00 0.00 C ATOM 0 H ILE A 24 2.038 -9.091 -0.701 1.00 0.00 H new ATOM 0 HA ILE A 24 4.466 -9.807 -2.086 1.00 0.00 H new ATOM 0 HB ILE A 24 2.660 -7.387 -2.468 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.518 -9.991 -4.006 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.554 -9.716 -2.569 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.565 -7.411 -4.759 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.851 -7.203 -3.546 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.612 -8.784 -4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.271 -9.212 -4.594 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.515 -7.738 -3.627 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.494 -8.017 -5.086 1.00 0.00 H new ATOM 386 N ALA A 25 4.354 -7.338 0.040 1.00 0.00 N ATOM 387 CA ALA A 25 5.151 -6.348 0.754 1.00 0.00 C ATOM 388 C ALA A 25 6.485 -6.934 1.204 1.00 0.00 C ATOM 389 O ALA A 25 7.478 -6.216 1.332 1.00 0.00 O ATOM 390 CB ALA A 25 4.379 -5.814 1.950 1.00 0.00 C ATOM 0 H ALA A 25 3.428 -7.499 0.435 1.00 0.00 H new ATOM 0 HA ALA A 25 5.359 -5.525 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.986 -5.076 2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.455 -5.348 1.608 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.142 -6.635 2.626 1.00 0.00 H new ATOM 396 N GLY A 26 6.504 -8.242 1.441 1.00 0.00 N ATOM 397 CA GLY A 26 7.722 -8.899 1.875 1.00 0.00 C ATOM 398 C GLY A 26 8.745 -9.019 0.761 1.00 0.00 C ATOM 399 O GLY A 26 9.949 -8.992 1.011 1.00 0.00 O ATOM 0 H GLY A 26 5.697 -8.858 1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.156 -8.341 2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.481 -9.893 2.251 1.00 0.00 H new ATOM 403 N THR A 27 8.263 -9.154 -0.469 1.00 0.00 N ATOM 404 CA THR A 27 9.143 -9.281 -1.625 1.00 0.00 C ATOM 405 C THR A 27 9.771 -7.937 -1.980 1.00 0.00 C ATOM 406 O THR A 27 10.991 -7.828 -2.117 1.00 0.00 O ATOM 407 CB THR A 27 8.369 -9.827 -2.825 1.00 0.00 C ATOM 408 OG1 THR A 27 7.343 -10.705 -2.402 1.00 0.00 O ATOM 409 CG2 THR A 27 9.242 -10.579 -3.808 1.00 0.00 C ATOM 0 H THR A 27 7.268 -9.178 -0.692 1.00 0.00 H new ATOM 0 HA THR A 27 9.940 -9.979 -1.368 1.00 0.00 H new ATOM 0 HB THR A 27 7.957 -8.951 -3.326 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.858 -11.042 -3.184 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.631 -10.940 -4.635 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.015 -9.913 -4.191 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.709 -11.426 -3.306 1.00 0.00 H new ATOM 417 N THR A 28 8.934 -6.914 -2.124 1.00 0.00 N ATOM 418 CA THR A 28 9.411 -5.579 -2.460 1.00 0.00 C ATOM 419 C THR A 28 10.441 -5.102 -1.440 1.00 0.00 C ATOM 420 O THR A 28 11.380 -4.382 -1.780 1.00 0.00 O ATOM 421 CB THR A 28 8.242 -4.595 -2.518 1.00 0.00 C ATOM 422 OG1 THR A 28 8.709 -3.272 -2.716 1.00 0.00 O ATOM 423 CG2 THR A 28 7.392 -4.601 -1.266 1.00 0.00 C ATOM 0 H THR A 28 7.923 -6.985 -2.013 1.00 0.00 H new ATOM 0 HA THR A 28 9.886 -5.624 -3.440 1.00 0.00 H new ATOM 0 HB THR A 28 7.627 -4.925 -3.355 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.946 -2.658 -2.752 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.581 -3.881 -1.373 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.975 -5.597 -1.114 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.007 -4.330 -0.408 1.00 0.00 H new ATOM 431 N HIS A 29 10.261 -5.516 -0.191 1.00 0.00 N ATOM 432 CA HIS A 29 11.175 -5.137 0.880 1.00 0.00 C ATOM 433 C HIS A 29 12.588 -5.626 0.584 1.00 0.00 C ATOM 434 O HIS A 29 13.569 -5.002 0.988 1.00 0.00 O ATOM 435 CB HIS A 29 10.692 -5.709 2.216 1.00 0.00 C ATOM 436 CG HIS A 29 10.865 -4.767 3.366 1.00 0.00 C ATOM 437 ND1 HIS A 29 11.964 -3.949 3.512 1.00 0.00 N ATOM 438 CD2 HIS A 29 10.068 -4.516 4.433 1.00 0.00 C ATOM 439 CE1 HIS A 29 11.836 -3.235 4.616 1.00 0.00 C ATOM 440 NE2 HIS A 29 10.694 -3.560 5.192 1.00 0.00 N ATOM 0 H HIS A 29 9.490 -6.115 0.105 1.00 0.00 H new ATOM 0 HA HIS A 29 11.192 -4.049 0.944 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.638 -5.974 2.129 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.236 -6.630 2.426 1.00 0.00 H new ATOM 0 HD1 HIS A 29 12.754 -3.902 2.868 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.117 -4.982 4.646 1.00 0.00 H new ATOM 0 HE1 HIS A 29 12.545 -2.509 4.985 1.00 0.00 H new ATOM 449 N ASP A 30 12.685 -6.746 -0.125 1.00 0.00 N ATOM 450 CA ASP A 30 13.980 -7.319 -0.477 1.00 0.00 C ATOM 451 C ASP A 30 14.623 -6.547 -1.625 1.00 0.00 C ATOM 452 O ASP A 30 15.750 -6.068 -1.511 1.00 0.00 O ATOM 453 CB ASP A 30 13.817 -8.790 -0.862 1.00 0.00 C ATOM 454 CG ASP A 30 14.778 -9.693 -0.112 1.00 0.00 C ATOM 455 OD1 ASP A 30 14.524 -9.972 1.078 1.00 0.00 O ATOM 456 OD2 ASP A 30 15.783 -10.123 -0.718 1.00 0.00 O ATOM 0 H ASP A 30 11.883 -7.275 -0.467 1.00 0.00 H new ATOM 0 HA ASP A 30 14.633 -7.247 0.393 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.793 -9.105 -0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.978 -8.902 -1.934 1.00 0.00 H new ATOM 461 N VAL A 31 13.895 -6.435 -2.733 1.00 0.00 N ATOM 462 CA VAL A 31 14.386 -5.729 -3.905 1.00 0.00 C ATOM 463 C VAL A 31 14.813 -4.306 -3.563 1.00 0.00 C ATOM 464 O VAL A 31 15.897 -3.865 -3.938 1.00 0.00 O ATOM 465 CB VAL A 31 13.313 -5.679 -5.011 1.00 0.00 C ATOM 466 CG1 VAL A 31 13.934 -5.241 -6.322 1.00 0.00 C ATOM 467 CG2 VAL A 31 12.631 -7.031 -5.166 1.00 0.00 C ATOM 0 H VAL A 31 12.960 -6.827 -2.840 1.00 0.00 H new ATOM 0 HA VAL A 31 15.254 -6.282 -4.266 1.00 0.00 H new ATOM 0 HB VAL A 31 12.555 -4.951 -4.723 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.167 -5.209 -7.095 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.371 -4.250 -6.204 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.711 -5.948 -6.611 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.878 -6.971 -5.952 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.373 -7.784 -5.431 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.153 -7.307 -4.226 1.00 0.00 H new ATOM 477 N VAL A 32 13.950 -3.597 -2.847 1.00 0.00 N ATOM 478 CA VAL A 32 14.233 -2.224 -2.449 1.00 0.00 C ATOM 479 C VAL A 32 15.497 -2.150 -1.597 1.00 0.00 C ATOM 480 O VAL A 32 16.221 -1.156 -1.628 1.00 0.00 O ATOM 481 CB VAL A 32 13.057 -1.608 -1.665 1.00 0.00 C ATOM 482 CG1 VAL A 32 13.327 -0.145 -1.349 1.00 0.00 C ATOM 483 CG2 VAL A 32 11.760 -1.762 -2.443 1.00 0.00 C ATOM 0 H VAL A 32 13.047 -3.950 -2.530 1.00 0.00 H new ATOM 0 HA VAL A 32 14.382 -1.653 -3.366 1.00 0.00 H new ATOM 0 HB VAL A 32 12.956 -2.144 -0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 32 12.484 0.269 -0.796 1.00 0.00 H new ATOM 0 HG12 VAL A 32 14.232 -0.064 -0.747 1.00 0.00 H new ATOM 0 HG13 VAL A 32 13.459 0.410 -2.278 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.941 -1.322 -1.875 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.849 -1.255 -3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.559 -2.820 -2.609 1.00 0.00 H new ATOM 493 N SER A 33 15.755 -3.212 -0.839 1.00 0.00 N ATOM 494 CA SER A 33 16.933 -3.265 0.019 1.00 0.00 C ATOM 495 C SER A 33 18.207 -3.285 -0.818 1.00 0.00 C ATOM 496 O SER A 33 19.179 -2.598 -0.503 1.00 0.00 O ATOM 497 CB SER A 33 16.879 -4.498 0.921 1.00 0.00 C ATOM 498 OG SER A 33 17.820 -4.400 1.976 1.00 0.00 O ATOM 0 H SER A 33 15.166 -4.044 -0.802 1.00 0.00 H new ATOM 0 HA SER A 33 16.941 -2.372 0.643 1.00 0.00 H new ATOM 0 HB2 SER A 33 15.876 -4.607 1.333 1.00 0.00 H new ATOM 0 HB3 SER A 33 17.081 -5.393 0.332 1.00 0.00 H new ATOM 0 HG SER A 33 17.764 -5.200 2.539 1.00 0.00 H new ATOM 504 N PHE A 34 18.192 -4.073 -1.884 1.00 0.00 N ATOM 505 CA PHE A 34 19.342 -4.181 -2.772 1.00 0.00 C ATOM 506 C PHE A 34 19.452 -2.945 -3.656 1.00 0.00 C ATOM 507 O PHE A 34 20.550 -2.488 -3.975 1.00 0.00 O ATOM 508 CB PHE A 34 19.231 -5.436 -3.640 1.00 0.00 C ATOM 509 CG PHE A 34 19.376 -6.715 -2.867 1.00 0.00 C ATOM 510 CD1 PHE A 34 20.437 -6.895 -1.993 1.00 0.00 C ATOM 511 CD2 PHE A 34 18.453 -7.739 -3.014 1.00 0.00 C ATOM 512 CE1 PHE A 34 20.575 -8.072 -1.281 1.00 0.00 C ATOM 513 CE2 PHE A 34 18.586 -8.916 -2.303 1.00 0.00 C ATOM 514 CZ PHE A 34 19.647 -9.083 -1.436 1.00 0.00 C ATOM 0 H PHE A 34 17.395 -4.648 -2.156 1.00 0.00 H new ATOM 0 HA PHE A 34 20.241 -4.255 -2.160 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.265 -5.434 -4.145 1.00 0.00 H new ATOM 0 HB3 PHE A 34 19.997 -5.401 -4.415 1.00 0.00 H new ATOM 0 HD1 PHE A 34 21.164 -6.107 -1.867 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.621 -7.615 -3.692 1.00 0.00 H new ATOM 0 HE1 PHE A 34 21.407 -8.201 -0.605 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.860 -9.706 -2.426 1.00 0.00 H new ATOM 0 HZ PHE A 34 19.751 -10.003 -0.880 1.00 0.00 H new ATOM 524 N PHE A 35 18.301 -2.405 -4.046 1.00 0.00 N ATOM 525 CA PHE A 35 18.256 -1.217 -4.889 1.00 0.00 C ATOM 526 C PHE A 35 17.812 -0.004 -4.078 1.00 0.00 C ATOM 527 O PHE A 35 16.949 0.762 -4.508 1.00 0.00 O ATOM 528 CB PHE A 35 17.308 -1.441 -6.069 1.00 0.00 C ATOM 529 CG PHE A 35 17.996 -1.945 -7.305 1.00 0.00 C ATOM 530 CD1 PHE A 35 18.914 -1.155 -7.975 1.00 0.00 C ATOM 531 CD2 PHE A 35 17.724 -3.212 -7.796 1.00 0.00 C ATOM 532 CE1 PHE A 35 19.550 -1.616 -9.112 1.00 0.00 C ATOM 533 CE2 PHE A 35 18.355 -3.680 -8.933 1.00 0.00 C ATOM 534 CZ PHE A 35 19.269 -2.882 -9.592 1.00 0.00 C ATOM 0 H PHE A 35 17.385 -2.773 -3.790 1.00 0.00 H new ATOM 0 HA PHE A 35 19.258 -1.028 -5.275 1.00 0.00 H new ATOM 0 HB2 PHE A 35 16.538 -2.154 -5.775 1.00 0.00 H new ATOM 0 HB3 PHE A 35 16.802 -0.504 -6.301 1.00 0.00 H new ATOM 0 HD1 PHE A 35 19.136 -0.165 -7.604 1.00 0.00 H new ATOM 0 HD2 PHE A 35 17.011 -3.841 -7.284 1.00 0.00 H new ATOM 0 HE1 PHE A 35 20.265 -0.989 -9.624 1.00 0.00 H new ATOM 0 HE2 PHE A 35 18.133 -4.669 -9.306 1.00 0.00 H new ATOM 0 HZ PHE A 35 19.763 -3.246 -10.481 1.00 0.00 H new ATOM 544 N ARG A 36 18.405 0.162 -2.901 1.00 0.00 N ATOM 545 CA ARG A 36 18.071 1.275 -2.020 1.00 0.00 C ATOM 546 C ARG A 36 18.162 2.610 -2.761 1.00 0.00 C ATOM 547 O ARG A 36 19.148 2.883 -3.444 1.00 0.00 O ATOM 548 CB ARG A 36 19.006 1.290 -0.810 1.00 0.00 C ATOM 549 CG ARG A 36 20.473 1.465 -1.174 1.00 0.00 C ATOM 550 CD ARG A 36 20.994 2.829 -0.752 1.00 0.00 C ATOM 551 NE ARG A 36 22.370 3.049 -1.192 1.00 0.00 N ATOM 552 CZ ARG A 36 23.177 3.973 -0.675 1.00 0.00 C ATOM 553 NH1 ARG A 36 22.752 4.765 0.302 1.00 0.00 N ATOM 554 NH2 ARG A 36 24.413 4.105 -1.134 1.00 0.00 N ATOM 0 H ARG A 36 19.123 -0.463 -2.534 1.00 0.00 H new ATOM 0 HA ARG A 36 17.044 1.139 -1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 36 18.708 2.097 -0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 36 18.886 0.358 -0.258 1.00 0.00 H new ATOM 0 HG2 ARG A 36 21.063 0.685 -0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 36 20.599 1.343 -2.250 1.00 0.00 H new ATOM 0 HD2 ARG A 36 20.352 3.606 -1.166 1.00 0.00 H new ATOM 0 HD3 ARG A 36 20.942 2.917 0.333 1.00 0.00 H new ATOM 0 HE ARG A 36 22.734 2.459 -1.940 1.00 0.00 H new ATOM 0 HH11 ARG A 36 21.802 4.668 0.661 1.00 0.00 H new ATOM 0 HH12 ARG A 36 23.375 5.471 0.694 1.00 0.00 H new ATOM 0 HH21 ARG A 36 24.746 3.499 -1.883 1.00 0.00 H new ATOM 0 HH22 ARG A 36 25.031 4.813 -0.738 1.00 0.00 H new ATOM 568 N PRO A 37 17.130 3.465 -2.635 1.00 0.00 N ATOM 569 CA PRO A 37 17.104 4.774 -3.297 1.00 0.00 C ATOM 570 C PRO A 37 18.151 5.726 -2.731 1.00 0.00 C ATOM 571 O PRO A 37 18.332 5.817 -1.516 1.00 0.00 O ATOM 572 CB PRO A 37 15.694 5.295 -3.007 1.00 0.00 C ATOM 573 CG PRO A 37 15.272 4.582 -1.768 1.00 0.00 C ATOM 574 CD PRO A 37 15.910 3.225 -1.839 1.00 0.00 C ATOM 0 HA PRO A 37 17.331 4.698 -4.360 1.00 0.00 H new ATOM 0 HB2 PRO A 37 15.694 6.375 -2.861 1.00 0.00 H new ATOM 0 HB3 PRO A 37 15.017 5.085 -3.835 1.00 0.00 H new ATOM 0 HG2 PRO A 37 15.596 5.120 -0.877 1.00 0.00 H new ATOM 0 HG3 PRO A 37 14.186 4.501 -1.714 1.00 0.00 H new ATOM 0 HD2 PRO A 37 16.146 2.839 -0.847 1.00 0.00 H new ATOM 0 HD3 PRO A 37 15.255 2.497 -2.317 1.00 0.00 H new ATOM 582 N LYS A 38 18.838 6.439 -3.618 1.00 0.00 N ATOM 583 CA LYS A 38 19.867 7.386 -3.205 1.00 0.00 C ATOM 584 C LYS A 38 19.313 8.807 -3.165 1.00 0.00 C ATOM 585 O LYS A 38 19.389 9.483 -2.139 1.00 0.00 O ATOM 586 CB LYS A 38 21.063 7.318 -4.158 1.00 0.00 C ATOM 587 CG LYS A 38 22.407 7.422 -3.456 1.00 0.00 C ATOM 588 CD LYS A 38 23.078 8.758 -3.728 1.00 0.00 C ATOM 589 CE LYS A 38 24.361 8.911 -2.926 1.00 0.00 C ATOM 590 NZ LYS A 38 25.488 9.404 -3.767 1.00 0.00 N ATOM 0 H LYS A 38 18.701 6.379 -4.627 1.00 0.00 H new ATOM 0 HA LYS A 38 20.195 7.115 -2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 38 21.023 6.380 -4.711 1.00 0.00 H new ATOM 0 HB3 LYS A 38 20.981 8.123 -4.889 1.00 0.00 H new ATOM 0 HG2 LYS A 38 22.268 7.296 -2.382 1.00 0.00 H new ATOM 0 HG3 LYS A 38 23.057 6.613 -3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 38 23.300 8.845 -4.792 1.00 0.00 H new ATOM 0 HD3 LYS A 38 22.393 9.568 -3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.193 9.604 -2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.630 7.951 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.344 9.495 -3.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 25.666 8.730 -4.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 25.242 10.332 -4.167 1.00 0.00 H new ATOM 604 N LYS A 39 18.757 9.254 -4.286 1.00 0.00 N ATOM 605 CA LYS A 39 18.189 10.594 -4.377 1.00 0.00 C ATOM 606 C LYS A 39 16.851 10.669 -3.648 1.00 0.00 C ATOM 607 O LYS A 39 16.110 9.687 -3.589 1.00 0.00 O ATOM 608 CB LYS A 39 18.010 10.996 -5.841 1.00 0.00 C ATOM 609 CG LYS A 39 19.212 11.719 -6.426 1.00 0.00 C ATOM 610 CD LYS A 39 20.341 10.752 -6.749 1.00 0.00 C ATOM 611 CE LYS A 39 20.467 10.523 -8.247 1.00 0.00 C ATOM 612 NZ LYS A 39 20.990 9.164 -8.559 1.00 0.00 N ATOM 0 H LYS A 39 18.688 8.708 -5.145 1.00 0.00 H new ATOM 0 HA LYS A 39 18.881 11.288 -3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.811 10.102 -6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.133 11.638 -5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 39 18.915 12.248 -7.331 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.566 12.470 -5.719 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.280 11.145 -6.360 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.161 9.801 -6.248 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.492 10.654 -8.717 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.131 11.274 -8.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 21.061 9.048 -9.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.931 9.048 -8.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.344 8.446 -8.173 1.00 0.00 H new ATOM 626 N LYS A 40 16.549 11.836 -3.093 1.00 0.00 N ATOM 627 CA LYS A 40 15.301 12.038 -2.367 1.00 0.00 C ATOM 628 C LYS A 40 14.792 13.466 -2.542 1.00 0.00 C ATOM 629 O LYS A 40 15.563 14.376 -2.845 1.00 0.00 O ATOM 630 CB LYS A 40 15.494 11.733 -0.882 1.00 0.00 C ATOM 631 CG LYS A 40 16.081 10.354 -0.616 1.00 0.00 C ATOM 632 CD LYS A 40 16.393 10.156 0.859 1.00 0.00 C ATOM 633 CE LYS A 40 15.347 9.287 1.537 1.00 0.00 C ATOM 634 NZ LYS A 40 15.589 7.837 1.299 1.00 0.00 N ATOM 0 H LYS A 40 17.152 12.658 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 40 14.558 11.354 -2.778 1.00 0.00 H new ATOM 0 HB2 LYS A 40 16.149 12.488 -0.446 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.533 11.814 -0.375 1.00 0.00 H new ATOM 0 HG2 LYS A 40 15.379 9.589 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 40 16.991 10.226 -1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 40 17.375 9.695 0.966 1.00 0.00 H new ATOM 0 HD3 LYS A 40 16.440 11.125 1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.351 9.484 2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.357 9.555 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.854 7.279 1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 15.560 7.643 0.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 16.523 7.575 1.675 1.00 0.00 H new ATOM 648 N LYS A 41 13.492 13.654 -2.348 1.00 0.00 N ATOM 649 CA LYS A 41 12.879 14.970 -2.484 1.00 0.00 C ATOM 650 C LYS A 41 12.459 15.517 -1.123 1.00 0.00 C ATOM 651 O LYS A 41 11.278 15.762 -0.876 1.00 0.00 O ATOM 652 CB LYS A 41 11.668 14.899 -3.416 1.00 0.00 C ATOM 653 CG LYS A 41 12.008 15.166 -4.875 1.00 0.00 C ATOM 654 CD LYS A 41 10.915 15.968 -5.564 1.00 0.00 C ATOM 655 CE LYS A 41 10.679 15.482 -6.984 1.00 0.00 C ATOM 656 NZ LYS A 41 9.808 14.273 -7.021 1.00 0.00 N ATOM 0 H LYS A 41 12.841 12.910 -2.096 1.00 0.00 H new ATOM 0 HA LYS A 41 13.619 15.645 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.212 13.912 -3.332 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.923 15.623 -3.086 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.952 15.708 -4.937 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.149 14.219 -5.396 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.990 15.890 -4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.191 17.022 -5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.219 16.279 -7.568 1.00 0.00 H new ATOM 0 HE3 LYS A 41 11.636 15.254 -7.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.672 13.973 -8.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.258 13.504 -6.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.885 14.497 -6.596 1.00 0.00 H new ATOM 670 N HIS A 42 13.436 15.709 -0.241 1.00 0.00 N ATOM 671 CA HIS A 42 13.167 16.227 1.095 1.00 0.00 C ATOM 672 C HIS A 42 12.220 15.306 1.858 1.00 0.00 C ATOM 673 O HIS A 42 10.991 15.497 1.745 1.00 0.00 O ATOM 674 CB HIS A 42 12.570 17.633 1.009 1.00 0.00 C ATOM 675 CG HIS A 42 13.598 18.722 1.011 1.00 0.00 C ATOM 676 ND1 HIS A 42 14.952 18.478 0.899 1.00 0.00 N ATOM 677 CD2 HIS A 42 13.466 20.065 1.107 1.00 0.00 C ATOM 678 CE1 HIS A 42 15.607 19.626 0.929 1.00 0.00 C ATOM 679 NE2 HIS A 42 14.729 20.602 1.054 1.00 0.00 N ATOM 680 OXT HIS A 42 12.717 14.397 2.560 1.00 0.00 O ATOM 0 H HIS A 42 14.420 15.514 -0.428 1.00 0.00 H new ATOM 0 HA HIS A 42 14.112 16.273 1.635 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.973 17.710 0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.892 17.783 1.849 1.00 0.00 H new ATOM 0 HD2 HIS A 42 12.540 20.613 1.207 1.00 0.00 H new ATOM 0 HE1 HIS A 42 16.678 19.744 0.862 1.00 0.00 H new ATOM 0 HE2 HIS A 42 14.952 21.596 1.103 1.00 0.00 H new TER 689 HIS A 42