USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=8 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+ -167:sc= 0 (180deg=0) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 180:sc= -0.127 (180deg=-0.127) USER MOD Single : A 1 GLY N :NH3+ -179:sc= 0 (180deg=-0.00433) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.001) USER MOD Single : A 13 LYS NZ :NH3+ -173:sc= -1.15 (180deg=-1.17) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.135 X(o=-0.14,f=-0.037) USER MOD Single : A 27 THR OG1 : rot 85:sc= 1.2 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0182 USER MOD Single : A 29 HIS : no HD1:sc= -0.0929 K(o=-0.093,f=-0.62) 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+ -160:sc= 0 (180deg=-0.153) USER MOD Single : A 41 LYS NZ :NH3+ -148:sc= -0.34 (180deg=-1.33!) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.0013) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -31.500 6.314 -0.594 1.00 0.00 N ATOM 2 CA GLY A 1 -30.647 7.390 -1.171 1.00 0.00 C ATOM 3 C GLY A 1 -29.192 6.979 -1.279 1.00 0.00 C ATOM 4 O GLY A 1 -28.543 7.233 -2.293 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.488 6.637 -0.556 1.00 0.00 H new ATOM 0 H2 GLY A 1 -31.436 5.464 -1.189 1.00 0.00 H new ATOM 0 H3 GLY A 1 -31.173 6.089 0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.021 7.655 -2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.724 8.283 -0.551 1.00 0.00 H new ATOM 10 N LYS A 2 -28.679 6.342 -0.231 1.00 0.00 N ATOM 11 CA LYS A 2 -27.292 5.895 -0.212 1.00 0.00 C ATOM 12 C LYS A 2 -27.212 4.373 -0.266 1.00 0.00 C ATOM 13 O LYS A 2 -27.576 3.688 0.689 1.00 0.00 O ATOM 14 CB LYS A 2 -26.585 6.411 1.043 1.00 0.00 C ATOM 15 CG LYS A 2 -27.413 6.264 2.310 1.00 0.00 C ATOM 16 CD LYS A 2 -26.541 5.906 3.506 1.00 0.00 C ATOM 17 CE LYS A 2 -27.298 6.064 4.817 1.00 0.00 C ATOM 18 NZ LYS A 2 -27.216 4.836 5.655 1.00 0.00 N ATOM 0 H LYS A 2 -29.204 6.124 0.616 1.00 0.00 H new ATOM 0 HA LYS A 2 -26.793 6.299 -1.093 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -25.645 5.873 1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -26.334 7.462 0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -27.943 7.195 2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -28.169 5.492 2.165 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -26.192 4.878 3.408 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -25.657 6.543 3.516 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -26.892 6.910 5.371 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -28.343 6.292 4.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -27.744 4.983 6.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -27.627 4.034 5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -26.220 4.632 5.876 1.00 0.00 H new ATOM 32 N ILE A 3 -26.733 3.851 -1.392 1.00 0.00 N ATOM 33 CA ILE A 3 -26.602 2.416 -1.577 1.00 0.00 C ATOM 34 C ILE A 3 -25.724 1.796 -0.489 1.00 0.00 C ATOM 35 O ILE A 3 -24.576 2.201 -0.309 1.00 0.00 O ATOM 36 CB ILE A 3 -26.002 2.085 -2.956 1.00 0.00 C ATOM 37 CG1 ILE A 3 -26.631 2.960 -4.045 1.00 0.00 C ATOM 38 CG2 ILE A 3 -26.203 0.619 -3.271 1.00 0.00 C ATOM 39 CD1 ILE A 3 -25.748 4.108 -4.484 1.00 0.00 C ATOM 0 H ILE A 3 -26.429 4.407 -2.191 1.00 0.00 H new ATOM 0 HA ILE A 3 -27.605 1.994 -1.512 1.00 0.00 H new ATOM 0 HB ILE A 3 -24.933 2.295 -2.929 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -26.862 2.339 -4.910 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -27.576 3.359 -3.678 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -25.775 0.395 -4.248 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -25.710 0.013 -2.511 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -27.269 0.392 -3.281 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -26.257 4.684 -5.256 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -25.537 4.752 -3.630 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -24.812 3.716 -4.882 1.00 0.00 H new ATOM 51 N PRO A 4 -26.248 0.802 0.252 1.00 0.00 N ATOM 52 CA PRO A 4 -25.497 0.136 1.319 1.00 0.00 C ATOM 53 C PRO A 4 -24.421 -0.794 0.775 1.00 0.00 C ATOM 54 O PRO A 4 -23.336 -0.911 1.346 1.00 0.00 O ATOM 55 CB PRO A 4 -26.569 -0.660 2.060 1.00 0.00 C ATOM 56 CG PRO A 4 -27.607 -0.940 1.030 1.00 0.00 C ATOM 57 CD PRO A 4 -27.609 0.251 0.109 1.00 0.00 C ATOM 0 HA PRO A 4 -24.964 0.847 1.949 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -26.162 -1.583 2.474 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -26.981 -0.091 2.893 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -27.378 -1.855 0.484 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -28.585 -1.079 1.490 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -27.818 -0.039 -0.921 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -28.368 0.978 0.396 1.00 0.00 H new ATOM 65 N VAL A 5 -24.730 -1.455 -0.332 1.00 0.00 N ATOM 66 CA VAL A 5 -23.802 -2.378 -0.960 1.00 0.00 C ATOM 67 C VAL A 5 -22.510 -1.674 -1.363 1.00 0.00 C ATOM 68 O VAL A 5 -21.427 -2.253 -1.285 1.00 0.00 O ATOM 69 CB VAL A 5 -24.427 -3.031 -2.207 1.00 0.00 C ATOM 70 CG1 VAL A 5 -23.607 -4.230 -2.638 1.00 0.00 C ATOM 71 CG2 VAL A 5 -25.870 -3.437 -1.941 1.00 0.00 C ATOM 0 H VAL A 5 -25.624 -1.366 -0.815 1.00 0.00 H new ATOM 0 HA VAL A 5 -23.575 -3.150 -0.225 1.00 0.00 H new ATOM 0 HB VAL A 5 -24.426 -2.299 -3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -24.060 -4.682 -3.520 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -22.592 -3.911 -2.874 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -23.579 -4.961 -1.830 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.290 -3.896 -2.836 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.901 -4.151 -1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -26.454 -2.555 -1.678 1.00 0.00 H new ATOM 81 N LYS A 6 -22.635 -0.424 -1.791 1.00 0.00 N ATOM 82 CA LYS A 6 -21.476 0.361 -2.206 1.00 0.00 C ATOM 83 C LYS A 6 -20.533 0.593 -1.031 1.00 0.00 C ATOM 84 O LYS A 6 -19.314 0.621 -1.198 1.00 0.00 O ATOM 85 CB LYS A 6 -21.922 1.699 -2.791 1.00 0.00 C ATOM 86 CG LYS A 6 -21.013 2.214 -3.896 1.00 0.00 C ATOM 87 CD LYS A 6 -21.375 1.609 -5.243 1.00 0.00 C ATOM 88 CE LYS A 6 -20.878 2.474 -6.391 1.00 0.00 C ATOM 89 NZ LYS A 6 -19.560 2.008 -6.907 1.00 0.00 N ATOM 0 H LYS A 6 -23.525 0.069 -1.860 1.00 0.00 H new ATOM 0 HA LYS A 6 -20.942 -0.200 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -22.934 1.595 -3.183 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -21.964 2.439 -1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -21.086 3.300 -3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -19.977 1.977 -3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.943 0.611 -5.323 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -22.457 1.495 -5.313 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -21.610 2.461 -7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -20.792 3.508 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -19.153 2.737 -7.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -18.917 1.834 -6.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -19.690 1.128 -7.445 1.00 0.00 H new ATOM 103 N ALA A 7 -21.105 0.759 0.157 1.00 0.00 N ATOM 104 CA ALA A 7 -20.314 0.986 1.360 1.00 0.00 C ATOM 105 C ALA A 7 -19.414 -0.207 1.654 1.00 0.00 C ATOM 106 O ALA A 7 -18.230 -0.047 1.954 1.00 0.00 O ATOM 107 CB ALA A 7 -21.225 1.269 2.545 1.00 0.00 C ATOM 0 H ALA A 7 -22.113 0.741 0.312 1.00 0.00 H new ATOM 0 HA ALA A 7 -19.678 1.855 1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -20.621 1.437 3.437 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.823 2.157 2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -21.885 0.417 2.709 1.00 0.00 H new ATOM 113 N ILE A 8 -19.981 -1.404 1.566 1.00 0.00 N ATOM 114 CA ILE A 8 -19.232 -2.626 1.822 1.00 0.00 C ATOM 115 C ILE A 8 -18.200 -2.874 0.729 1.00 0.00 C ATOM 116 O ILE A 8 -17.046 -3.200 1.008 1.00 0.00 O ATOM 117 CB ILE A 8 -20.164 -3.850 1.910 1.00 0.00 C ATOM 118 CG1 ILE A 8 -21.403 -3.526 2.750 1.00 0.00 C ATOM 119 CG2 ILE A 8 -19.419 -5.042 2.492 1.00 0.00 C ATOM 120 CD1 ILE A 8 -22.704 -3.893 2.068 1.00 0.00 C ATOM 0 H ILE A 8 -20.959 -1.554 1.319 1.00 0.00 H new ATOM 0 HA ILE A 8 -18.727 -2.491 2.778 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.493 -4.106 0.903 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -21.337 -4.056 3.700 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -21.409 -2.460 2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -20.090 -5.899 2.548 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -18.570 -5.287 1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -19.062 -4.795 3.492 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -23.541 -3.637 2.718 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -22.791 -3.343 1.131 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -22.718 -4.964 1.863 1.00 0.00 H new ATOM 132 N LYS A 9 -18.629 -2.717 -0.517 1.00 0.00 N ATOM 133 CA LYS A 9 -17.751 -2.924 -1.664 1.00 0.00 C ATOM 134 C LYS A 9 -16.517 -2.033 -1.581 1.00 0.00 C ATOM 135 O LYS A 9 -15.387 -2.504 -1.710 1.00 0.00 O ATOM 136 CB LYS A 9 -18.509 -2.652 -2.968 1.00 0.00 C ATOM 137 CG LYS A 9 -18.317 -3.734 -4.018 1.00 0.00 C ATOM 138 CD LYS A 9 -19.187 -3.482 -5.240 1.00 0.00 C ATOM 139 CE LYS A 9 -18.539 -2.482 -6.187 1.00 0.00 C ATOM 140 NZ LYS A 9 -19.208 -1.154 -6.131 1.00 0.00 N ATOM 0 H LYS A 9 -19.582 -2.446 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 9 -17.421 -3.963 -1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.572 -2.555 -2.748 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.180 -1.697 -3.378 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.269 -3.771 -4.317 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -18.561 -4.706 -3.590 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.361 -4.422 -5.764 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -20.161 -3.108 -4.924 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -17.485 -2.369 -5.931 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.580 -2.867 -7.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -18.738 -0.501 -6.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.207 -1.257 -6.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.147 -0.775 -5.165 1.00 0.00 H new ATOM 154 N GLN A 10 -16.742 -0.745 -1.364 1.00 0.00 N ATOM 155 CA GLN A 10 -15.648 0.216 -1.264 1.00 0.00 C ATOM 156 C GLN A 10 -14.783 -0.075 -0.043 1.00 0.00 C ATOM 157 O GLN A 10 -13.561 0.054 -0.090 1.00 0.00 O ATOM 158 CB GLN A 10 -16.194 1.644 -1.195 1.00 0.00 C ATOM 159 CG GLN A 10 -16.922 1.961 0.102 1.00 0.00 C ATOM 160 CD GLN A 10 -17.492 3.366 0.124 1.00 0.00 C ATOM 161 OE1 GLN A 10 -16.883 4.287 0.668 1.00 0.00 O ATOM 162 NE2 GLN A 10 -18.669 3.535 -0.468 1.00 0.00 N ATOM 0 H GLN A 10 -17.671 -0.339 -1.254 1.00 0.00 H new ATOM 0 HA GLN A 10 -15.030 0.120 -2.156 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -15.368 2.345 -1.318 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -16.875 1.803 -2.031 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -17.730 1.243 0.245 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -16.235 1.839 0.939 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -19.138 2.742 -0.907 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -19.104 4.457 -0.484 1.00 0.00 H new ATOM 171 N ALA A 11 -15.429 -0.471 1.049 1.00 0.00 N ATOM 172 CA ALA A 11 -14.719 -0.783 2.283 1.00 0.00 C ATOM 173 C ALA A 11 -13.942 -2.085 2.147 1.00 0.00 C ATOM 174 O ALA A 11 -12.869 -2.245 2.730 1.00 0.00 O ATOM 175 CB ALA A 11 -15.695 -0.865 3.447 1.00 0.00 C ATOM 0 H ALA A 11 -16.441 -0.583 1.104 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.006 0.018 2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -15.151 -1.099 4.362 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.205 0.091 3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -16.429 -1.647 3.252 1.00 0.00 H new ATOM 181 N GLY A 12 -14.488 -3.015 1.370 1.00 0.00 N ATOM 182 CA GLY A 12 -13.828 -4.290 1.167 1.00 0.00 C ATOM 183 C GLY A 12 -12.602 -4.166 0.288 1.00 0.00 C ATOM 184 O GLY A 12 -11.655 -4.942 0.416 1.00 0.00 O ATOM 0 H GLY A 12 -15.375 -2.908 0.878 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.540 -4.706 2.133 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.528 -4.992 0.714 1.00 0.00 H new ATOM 188 N LYS A 13 -12.619 -3.182 -0.606 1.00 0.00 N ATOM 189 CA LYS A 13 -11.501 -2.950 -1.511 1.00 0.00 C ATOM 190 C LYS A 13 -10.313 -2.353 -0.763 1.00 0.00 C ATOM 191 O LYS A 13 -9.162 -2.699 -1.029 1.00 0.00 O ATOM 192 CB LYS A 13 -11.924 -2.022 -2.652 1.00 0.00 C ATOM 193 CG LYS A 13 -11.666 -2.599 -4.033 1.00 0.00 C ATOM 194 CD LYS A 13 -12.648 -3.712 -4.368 1.00 0.00 C ATOM 195 CE LYS A 13 -13.656 -3.272 -5.417 1.00 0.00 C ATOM 196 NZ LYS A 13 -15.026 -3.770 -5.115 1.00 0.00 N ATOM 0 H LYS A 13 -13.397 -2.532 -0.722 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.198 -3.910 -1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.986 -1.799 -2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.390 -1.076 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.744 -1.808 -4.779 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.648 -2.985 -4.082 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.102 -4.583 -4.730 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.174 -4.019 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.670 -2.184 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.344 -3.638 -6.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.658 -3.551 -5.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.997 -4.799 -4.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.381 -3.308 -4.253 1.00 0.00 H new ATOM 210 N VAL A 14 -10.600 -1.453 0.171 1.00 0.00 N ATOM 211 CA VAL A 14 -9.563 -0.807 0.956 1.00 0.00 C ATOM 212 C VAL A 14 -8.753 -1.829 1.744 1.00 0.00 C ATOM 213 O VAL A 14 -7.549 -1.662 1.945 1.00 0.00 O ATOM 214 CB VAL A 14 -10.162 0.222 1.931 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.072 1.128 2.467 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.256 1.037 1.258 1.00 0.00 C ATOM 0 H VAL A 14 -11.548 -1.155 0.401 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.906 -0.293 0.255 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.612 -0.315 2.766 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.507 1.852 3.156 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.327 0.530 2.992 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.597 1.655 1.639 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.663 1.757 1.968 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.840 1.568 0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.050 0.371 0.921 1.00 0.00 H new ATOM 226 N ILE A 15 -9.420 -2.889 2.189 1.00 0.00 N ATOM 227 CA ILE A 15 -8.761 -3.940 2.954 1.00 0.00 C ATOM 228 C ILE A 15 -7.833 -4.760 2.066 1.00 0.00 C ATOM 229 O ILE A 15 -6.798 -5.252 2.519 1.00 0.00 O ATOM 230 CB ILE A 15 -9.784 -4.882 3.617 1.00 0.00 C ATOM 231 CG1 ILE A 15 -10.820 -4.073 4.405 1.00 0.00 C ATOM 232 CG2 ILE A 15 -9.082 -5.877 4.528 1.00 0.00 C ATOM 233 CD1 ILE A 15 -12.028 -4.883 4.821 1.00 0.00 C ATOM 0 H ILE A 15 -10.416 -3.042 2.033 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.178 -3.448 3.732 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.300 -5.438 2.834 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -10.346 -3.659 5.295 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.149 -3.230 3.798 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -9.821 -6.534 4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.380 -6.472 3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.541 -5.339 5.306 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.719 -4.247 5.374 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.526 -5.275 3.934 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -11.710 -5.711 5.455 1.00 0.00 H new ATOM 245 N GLY A 16 -8.207 -4.901 0.798 1.00 0.00 N ATOM 246 CA GLY A 16 -7.396 -5.659 -0.133 1.00 0.00 C ATOM 247 C GLY A 16 -6.336 -4.807 -0.803 1.00 0.00 C ATOM 248 O GLY A 16 -5.200 -5.242 -0.980 1.00 0.00 O ATOM 0 H GLY A 16 -9.058 -4.503 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.916 -6.483 0.395 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.039 -6.100 -0.895 1.00 0.00 H new ATOM 252 N LYS A 17 -6.710 -3.584 -1.173 1.00 0.00 N ATOM 253 CA LYS A 17 -5.780 -2.668 -1.821 1.00 0.00 C ATOM 254 C LYS A 17 -4.588 -2.388 -0.915 1.00 0.00 C ATOM 255 O LYS A 17 -3.461 -2.240 -1.386 1.00 0.00 O ATOM 256 CB LYS A 17 -6.490 -1.359 -2.183 1.00 0.00 C ATOM 257 CG LYS A 17 -6.481 -1.056 -3.672 1.00 0.00 C ATOM 258 CD LYS A 17 -5.312 -0.165 -4.052 1.00 0.00 C ATOM 259 CE LYS A 17 -5.617 1.301 -3.785 1.00 0.00 C ATOM 260 NZ LYS A 17 -4.418 2.163 -3.983 1.00 0.00 N ATOM 0 H LYS A 17 -7.648 -3.207 -1.035 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.417 -3.135 -2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.522 -1.407 -1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.013 -0.537 -1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.427 -1.989 -4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.416 -0.570 -3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.428 -0.462 -3.487 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.077 -0.302 -5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.416 1.632 -4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.982 1.416 -2.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.668 3.154 -3.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.664 1.864 -3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.084 2.074 -4.964 1.00 0.00 H new ATOM 274 N GLY A 18 -4.845 -2.327 0.385 1.00 0.00 N ATOM 275 CA GLY A 18 -3.783 -2.075 1.338 1.00 0.00 C ATOM 276 C GLY A 18 -2.881 -3.279 1.513 1.00 0.00 C ATOM 277 O GLY A 18 -1.667 -3.138 1.662 1.00 0.00 O ATOM 0 H GLY A 18 -5.771 -2.448 0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.190 -1.223 1.004 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.216 -1.804 2.301 1.00 0.00 H new ATOM 281 N LEU A 19 -3.477 -4.467 1.483 1.00 0.00 N ATOM 282 CA LEU A 19 -2.718 -5.702 1.632 1.00 0.00 C ATOM 283 C LEU A 19 -1.951 -6.015 0.353 1.00 0.00 C ATOM 284 O LEU A 19 -0.843 -6.548 0.394 1.00 0.00 O ATOM 285 CB LEU A 19 -3.651 -6.863 1.984 1.00 0.00 C ATOM 286 CG LEU A 19 -3.132 -7.803 3.073 1.00 0.00 C ATOM 287 CD1 LEU A 19 -4.286 -8.339 3.910 1.00 0.00 C ATOM 288 CD2 LEU A 19 -2.342 -8.946 2.459 1.00 0.00 C ATOM 0 H LEU A 19 -4.480 -4.600 1.357 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.003 -5.569 2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.609 -6.455 2.304 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.838 -7.445 1.082 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.467 -7.238 3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.898 -9.006 4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.811 -7.508 4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.976 -8.887 3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.981 -9.604 3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.984 -9.510 1.782 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.493 -8.545 1.904 1.00 0.00 H new ATOM 300 N ARG A 20 -2.548 -5.670 -0.784 1.00 0.00 N ATOM 301 CA ARG A 20 -1.916 -5.905 -2.077 1.00 0.00 C ATOM 302 C ARG A 20 -0.786 -4.909 -2.308 1.00 0.00 C ATOM 303 O ARG A 20 0.193 -5.213 -2.988 1.00 0.00 O ATOM 304 CB ARG A 20 -2.948 -5.799 -3.201 1.00 0.00 C ATOM 305 CG ARG A 20 -2.449 -6.325 -4.536 1.00 0.00 C ATOM 306 CD ARG A 20 -3.468 -7.243 -5.192 1.00 0.00 C ATOM 307 NE ARG A 20 -3.588 -8.518 -4.488 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.703 -9.507 -4.589 1.00 0.00 C ATOM 309 NH1 ARG A 20 -1.631 -9.371 -5.360 1.00 0.00 N ATOM 310 NH2 ARG A 20 -2.889 -10.633 -3.914 1.00 0.00 N ATOM 0 H ARG A 20 -3.466 -5.228 -0.836 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.498 -6.912 -2.077 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.843 -6.351 -2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.240 -4.755 -3.317 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.232 -5.488 -5.200 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.514 -6.865 -4.388 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.439 -6.749 -5.215 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.178 -7.426 -6.227 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.398 -8.658 -3.884 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.482 -8.505 -5.879 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.956 -10.132 -5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.710 -10.741 -3.318 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.211 -11.391 -3.991 1.00 0.00 H new ATOM 324 N ALA A 21 -0.927 -3.719 -1.731 1.00 0.00 N ATOM 325 CA ALA A 21 0.084 -2.680 -1.869 1.00 0.00 C ATOM 326 C ALA A 21 1.302 -2.994 -1.013 1.00 0.00 C ATOM 327 O ALA A 21 2.443 -2.834 -1.454 1.00 0.00 O ATOM 328 CB ALA A 21 -0.495 -1.323 -1.493 1.00 0.00 C ATOM 0 H ALA A 21 -1.732 -3.452 -1.164 1.00 0.00 H new ATOM 0 HA ALA A 21 0.400 -2.647 -2.912 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.273 -0.557 -1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.334 -1.091 -2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.839 -1.348 -0.459 1.00 0.00 H new ATOM 334 N ILE A 22 1.056 -3.447 0.209 1.00 0.00 N ATOM 335 CA ILE A 22 2.135 -3.793 1.126 1.00 0.00 C ATOM 336 C ILE A 22 2.907 -5.008 0.620 1.00 0.00 C ATOM 337 O ILE A 22 4.097 -5.158 0.891 1.00 0.00 O ATOM 338 CB ILE A 22 1.601 -4.082 2.544 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.797 -2.888 3.063 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.747 -4.404 3.493 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.301 -3.273 4.029 1.00 0.00 C ATOM 0 H ILE A 22 0.119 -3.584 0.589 1.00 0.00 H new ATOM 0 HA ILE A 22 2.804 -2.933 1.174 1.00 0.00 H new ATOM 0 HB ILE A 22 0.943 -4.950 2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.475 -2.190 3.555 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.357 -2.361 2.216 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.350 -4.605 4.488 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.283 -5.282 3.132 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.430 -3.556 3.539 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.829 -2.377 4.356 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.001 -3.947 3.535 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.134 -3.773 4.894 1.00 0.00 H new ATOM 353 N ASN A 23 2.217 -5.871 -0.124 1.00 0.00 N ATOM 354 CA ASN A 23 2.838 -7.069 -0.673 1.00 0.00 C ATOM 355 C ASN A 23 3.858 -6.702 -1.746 1.00 0.00 C ATOM 356 O ASN A 23 4.942 -7.283 -1.811 1.00 0.00 O ATOM 357 CB ASN A 23 1.773 -8.001 -1.257 1.00 0.00 C ATOM 358 CG ASN A 23 2.013 -9.453 -0.894 1.00 0.00 C ATOM 359 OD1 ASN A 23 2.110 -10.316 -1.766 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.109 -9.729 0.402 1.00 0.00 N ATOM 0 H ASN A 23 1.230 -5.761 -0.358 1.00 0.00 H new ATOM 0 HA ASN A 23 3.355 -7.587 0.135 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.791 -7.697 -0.896 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.760 -7.898 -2.342 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.270 -10.689 0.709 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.022 -8.981 1.090 1.00 0.00 H new ATOM 367 N ILE A 24 3.504 -5.732 -2.583 1.00 0.00 N ATOM 368 CA ILE A 24 4.390 -5.285 -3.650 1.00 0.00 C ATOM 369 C ILE A 24 5.606 -4.563 -3.078 1.00 0.00 C ATOM 370 O ILE A 24 6.717 -4.687 -3.597 1.00 0.00 O ATOM 371 CB ILE A 24 3.664 -4.344 -4.631 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.358 -4.983 -5.112 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.561 -4.013 -5.813 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.305 -3.975 -5.515 1.00 0.00 C ATOM 0 H ILE A 24 2.611 -5.241 -2.542 1.00 0.00 H new ATOM 0 HA ILE A 24 4.713 -6.175 -4.189 1.00 0.00 H new ATOM 0 HB ILE A 24 3.426 -3.417 -4.110 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.572 -5.632 -5.961 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.959 -5.616 -4.319 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.033 -3.348 -6.496 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.467 -3.522 -5.456 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.828 -4.932 -6.336 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.408 -4.498 -5.845 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.063 -3.341 -4.662 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.685 -3.358 -6.329 1.00 0.00 H new ATOM 386 N ALA A 25 5.389 -3.812 -2.004 1.00 0.00 N ATOM 387 CA ALA A 25 6.465 -3.074 -1.356 1.00 0.00 C ATOM 388 C ALA A 25 7.265 -3.980 -0.426 1.00 0.00 C ATOM 389 O ALA A 25 8.465 -3.784 -0.230 1.00 0.00 O ATOM 390 CB ALA A 25 5.905 -1.888 -0.587 1.00 0.00 C ATOM 0 H ALA A 25 4.476 -3.699 -1.564 1.00 0.00 H new ATOM 0 HA ALA A 25 7.137 -2.704 -2.130 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.721 -1.347 -0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.382 -1.223 -1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.210 -2.243 0.174 1.00 0.00 H new ATOM 396 N GLY A 26 6.592 -4.977 0.144 1.00 0.00 N ATOM 397 CA GLY A 26 7.255 -5.900 1.046 1.00 0.00 C ATOM 398 C GLY A 26 8.262 -6.777 0.332 1.00 0.00 C ATOM 399 O GLY A 26 9.304 -7.119 0.890 1.00 0.00 O ATOM 0 H GLY A 26 5.600 -5.161 -0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.759 -5.338 1.832 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.509 -6.529 1.532 1.00 0.00 H new ATOM 403 N THR A 27 7.951 -7.141 -0.907 1.00 0.00 N ATOM 404 CA THR A 27 8.836 -7.982 -1.702 1.00 0.00 C ATOM 405 C THR A 27 10.165 -7.279 -1.958 1.00 0.00 C ATOM 406 O THR A 27 11.227 -7.786 -1.599 1.00 0.00 O ATOM 407 CB THR A 27 8.173 -8.345 -3.032 1.00 0.00 C ATOM 408 OG1 THR A 27 6.855 -8.819 -2.823 1.00 0.00 O ATOM 409 CG2 THR A 27 8.925 -9.406 -3.806 1.00 0.00 C ATOM 0 H THR A 27 7.091 -6.866 -1.382 1.00 0.00 H new ATOM 0 HA THR A 27 9.029 -8.896 -1.141 1.00 0.00 H new ATOM 0 HB THR A 27 8.173 -7.424 -3.615 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.239 -8.059 -2.770 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.401 -9.616 -4.738 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.931 -9.050 -4.028 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.985 -10.317 -3.210 1.00 0.00 H new ATOM 417 N THR A 28 10.094 -6.106 -2.578 1.00 0.00 N ATOM 418 CA THR A 28 11.291 -5.327 -2.882 1.00 0.00 C ATOM 419 C THR A 28 12.073 -5.014 -1.609 1.00 0.00 C ATOM 420 O THR A 28 13.293 -4.867 -1.640 1.00 0.00 O ATOM 421 CB THR A 28 10.912 -4.028 -3.592 1.00 0.00 C ATOM 422 OG1 THR A 28 12.058 -3.236 -3.839 1.00 0.00 O ATOM 423 CG2 THR A 28 9.930 -3.180 -2.810 1.00 0.00 C ATOM 0 H THR A 28 9.221 -5.673 -2.880 1.00 0.00 H new ATOM 0 HA THR A 28 11.924 -5.922 -3.540 1.00 0.00 H new ATOM 0 HB THR A 28 10.439 -4.339 -4.523 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.793 -2.410 -4.295 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.704 -2.273 -3.372 1.00 0.00 H new ATOM 0 HG22 THR A 28 9.012 -3.744 -2.647 1.00 0.00 H new ATOM 0 HG23 THR A 28 10.367 -2.912 -1.848 1.00 0.00 H new ATOM 431 N HIS A 29 11.360 -4.917 -0.491 1.00 0.00 N ATOM 432 CA HIS A 29 11.986 -4.623 0.793 1.00 0.00 C ATOM 433 C HIS A 29 12.743 -5.836 1.325 1.00 0.00 C ATOM 434 O HIS A 29 13.653 -5.700 2.142 1.00 0.00 O ATOM 435 CB HIS A 29 10.932 -4.182 1.808 1.00 0.00 C ATOM 436 CG HIS A 29 11.457 -3.236 2.843 1.00 0.00 C ATOM 437 ND1 HIS A 29 12.802 -2.993 3.027 1.00 0.00 N ATOM 438 CD2 HIS A 29 10.811 -2.470 3.755 1.00 0.00 C ATOM 439 CE1 HIS A 29 12.960 -2.120 4.007 1.00 0.00 C ATOM 440 NE2 HIS A 29 11.768 -1.788 4.465 1.00 0.00 N ATOM 0 H HIS A 29 10.348 -5.038 -0.449 1.00 0.00 H new ATOM 0 HA HIS A 29 12.699 -3.812 0.641 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.106 -3.707 1.279 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.527 -5.063 2.305 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.742 -2.408 3.897 1.00 0.00 H new ATOM 0 HE1 HIS A 29 13.904 -1.743 4.371 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.587 -1.131 5.224 1.00 0.00 H new ATOM 449 N ASP A 30 12.361 -7.024 0.861 1.00 0.00 N ATOM 450 CA ASP A 30 13.004 -8.257 1.296 1.00 0.00 C ATOM 451 C ASP A 30 13.978 -8.772 0.238 1.00 0.00 C ATOM 452 O ASP A 30 15.166 -8.946 0.506 1.00 0.00 O ATOM 453 CB ASP A 30 11.949 -9.324 1.597 1.00 0.00 C ATOM 454 CG ASP A 30 12.158 -9.977 2.949 1.00 0.00 C ATOM 455 OD1 ASP A 30 12.572 -9.270 3.892 1.00 0.00 O ATOM 456 OD2 ASP A 30 11.902 -11.194 3.068 1.00 0.00 O ATOM 0 H ASP A 30 11.609 -7.156 0.184 1.00 0.00 H new ATOM 0 HA ASP A 30 13.567 -8.042 2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.958 -8.871 1.565 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.976 -10.087 0.820 1.00 0.00 H new ATOM 461 N VAL A 31 13.462 -9.015 -0.965 1.00 0.00 N ATOM 462 CA VAL A 31 14.276 -9.513 -2.063 1.00 0.00 C ATOM 463 C VAL A 31 15.513 -8.651 -2.277 1.00 0.00 C ATOM 464 O VAL A 31 16.642 -9.133 -2.197 1.00 0.00 O ATOM 465 CB VAL A 31 13.466 -9.566 -3.371 1.00 0.00 C ATOM 466 CG1 VAL A 31 14.223 -10.349 -4.423 1.00 0.00 C ATOM 467 CG2 VAL A 31 12.090 -10.175 -3.133 1.00 0.00 C ATOM 0 H VAL A 31 12.480 -8.873 -1.201 1.00 0.00 H new ATOM 0 HA VAL A 31 14.591 -10.521 -1.792 1.00 0.00 H new ATOM 0 HB VAL A 31 13.324 -8.547 -3.730 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.640 -10.380 -5.343 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.181 -9.867 -4.616 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.393 -11.365 -4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.537 -10.202 -4.072 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.202 -11.189 -2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.545 -9.571 -2.408 1.00 0.00 H new ATOM 477 N VAL A 32 15.291 -7.373 -2.555 1.00 0.00 N ATOM 478 CA VAL A 32 16.386 -6.438 -2.782 1.00 0.00 C ATOM 479 C VAL A 32 17.336 -6.402 -1.588 1.00 0.00 C ATOM 480 O VAL A 32 18.525 -6.117 -1.735 1.00 0.00 O ATOM 481 CB VAL A 32 15.866 -5.014 -3.054 1.00 0.00 C ATOM 482 CG1 VAL A 32 17.006 -4.098 -3.476 1.00 0.00 C ATOM 483 CG2 VAL A 32 14.771 -5.035 -4.112 1.00 0.00 C ATOM 0 H VAL A 32 14.362 -6.959 -2.629 1.00 0.00 H new ATOM 0 HA VAL A 32 16.924 -6.792 -3.661 1.00 0.00 H new ATOM 0 HB VAL A 32 15.439 -4.623 -2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 32 16.618 -3.097 -3.663 1.00 0.00 H new ATOM 0 HG12 VAL A 32 17.752 -4.055 -2.682 1.00 0.00 H new ATOM 0 HG13 VAL A 32 17.466 -4.485 -4.385 1.00 0.00 H new ATOM 0 HG21 VAL A 32 14.417 -4.019 -4.290 1.00 0.00 H new ATOM 0 HG22 VAL A 32 15.169 -5.448 -5.039 1.00 0.00 H new ATOM 0 HG23 VAL A 32 13.942 -5.653 -3.766 1.00 0.00 H new ATOM 493 N SER A 33 16.804 -6.697 -0.406 1.00 0.00 N ATOM 494 CA SER A 33 17.606 -6.701 0.812 1.00 0.00 C ATOM 495 C SER A 33 18.602 -7.856 0.802 1.00 0.00 C ATOM 496 O SER A 33 19.708 -7.741 1.331 1.00 0.00 O ATOM 497 CB SER A 33 16.704 -6.799 2.043 1.00 0.00 C ATOM 498 OG SER A 33 17.146 -5.932 3.072 1.00 0.00 O ATOM 0 H SER A 33 15.822 -6.936 -0.266 1.00 0.00 H new ATOM 0 HA SER A 33 18.163 -5.765 0.854 1.00 0.00 H new ATOM 0 HB2 SER A 33 15.680 -6.548 1.767 1.00 0.00 H new ATOM 0 HB3 SER A 33 16.693 -7.826 2.409 1.00 0.00 H new ATOM 0 HG SER A 33 16.551 -6.013 3.846 1.00 0.00 H new ATOM 504 N PHE A 34 18.203 -8.969 0.195 1.00 0.00 N ATOM 505 CA PHE A 34 19.059 -10.147 0.115 1.00 0.00 C ATOM 506 C PHE A 34 20.291 -9.861 -0.740 1.00 0.00 C ATOM 507 O PHE A 34 21.375 -10.382 -0.480 1.00 0.00 O ATOM 508 CB PHE A 34 18.281 -11.332 -0.462 1.00 0.00 C ATOM 509 CG PHE A 34 18.061 -12.444 0.524 1.00 0.00 C ATOM 510 CD1 PHE A 34 19.067 -13.355 0.795 1.00 0.00 C ATOM 511 CD2 PHE A 34 16.848 -12.573 1.180 1.00 0.00 C ATOM 512 CE1 PHE A 34 18.868 -14.379 1.701 1.00 0.00 C ATOM 513 CE2 PHE A 34 16.641 -13.595 2.087 1.00 0.00 C ATOM 514 CZ PHE A 34 17.653 -14.499 2.349 1.00 0.00 C ATOM 0 H PHE A 34 17.291 -9.080 -0.249 1.00 0.00 H new ATOM 0 HA PHE A 34 19.388 -10.399 1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 34 17.314 -10.980 -0.822 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.819 -11.724 -1.325 1.00 0.00 H new ATOM 0 HD1 PHE A 34 20.019 -13.264 0.292 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.055 -11.867 0.981 1.00 0.00 H new ATOM 0 HE1 PHE A 34 19.660 -15.085 1.903 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.690 -13.687 2.590 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.495 -15.298 3.059 1.00 0.00 H new ATOM 524 N PHE A 35 20.115 -9.029 -1.761 1.00 0.00 N ATOM 525 CA PHE A 35 21.209 -8.672 -2.655 1.00 0.00 C ATOM 526 C PHE A 35 21.872 -7.372 -2.209 1.00 0.00 C ATOM 527 O PHE A 35 23.074 -7.177 -2.401 1.00 0.00 O ATOM 528 CB PHE A 35 20.698 -8.535 -4.091 1.00 0.00 C ATOM 529 CG PHE A 35 21.507 -9.309 -5.093 1.00 0.00 C ATOM 530 CD1 PHE A 35 22.653 -8.763 -5.649 1.00 0.00 C ATOM 531 CD2 PHE A 35 21.123 -10.583 -5.478 1.00 0.00 C ATOM 532 CE1 PHE A 35 23.398 -9.473 -6.570 1.00 0.00 C ATOM 533 CE2 PHE A 35 21.865 -11.299 -6.398 1.00 0.00 C ATOM 534 CZ PHE A 35 23.003 -10.742 -6.946 1.00 0.00 C ATOM 0 H PHE A 35 19.224 -8.589 -1.990 1.00 0.00 H new ATOM 0 HA PHE A 35 21.952 -9.468 -2.618 1.00 0.00 H new ATOM 0 HB2 PHE A 35 19.663 -8.873 -4.133 1.00 0.00 H new ATOM 0 HB3 PHE A 35 20.701 -7.481 -4.370 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.967 -7.771 -5.359 1.00 0.00 H new ATOM 0 HD2 PHE A 35 20.232 -11.022 -5.054 1.00 0.00 H new ATOM 0 HE1 PHE A 35 24.289 -9.036 -6.996 1.00 0.00 H new ATOM 0 HE2 PHE A 35 21.555 -12.292 -6.688 1.00 0.00 H new ATOM 0 HZ PHE A 35 23.584 -11.298 -7.668 1.00 0.00 H new ATOM 544 N ARG A 36 21.083 -6.486 -1.613 1.00 0.00 N ATOM 545 CA ARG A 36 21.590 -5.204 -1.138 1.00 0.00 C ATOM 546 C ARG A 36 20.993 -4.853 0.223 1.00 0.00 C ATOM 547 O ARG A 36 20.096 -4.015 0.321 1.00 0.00 O ATOM 548 CB ARG A 36 21.280 -4.101 -2.158 1.00 0.00 C ATOM 549 CG ARG A 36 22.509 -3.331 -2.611 1.00 0.00 C ATOM 550 CD ARG A 36 22.209 -2.470 -3.828 1.00 0.00 C ATOM 551 NE ARG A 36 21.951 -1.080 -3.465 1.00 0.00 N ATOM 552 CZ ARG A 36 21.558 -0.148 -4.331 1.00 0.00 C ATOM 553 NH1 ARG A 36 21.374 -0.455 -5.609 1.00 0.00 N ATOM 554 NH2 ARG A 36 21.345 1.095 -3.919 1.00 0.00 N ATOM 0 H ARG A 36 20.087 -6.632 -1.447 1.00 0.00 H new ATOM 0 HA ARG A 36 22.671 -5.284 -1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 36 20.799 -4.547 -3.029 1.00 0.00 H new ATOM 0 HB3 ARG A 36 20.565 -3.404 -1.721 1.00 0.00 H new ATOM 0 HG2 ARG A 36 22.865 -2.700 -1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 36 23.311 -4.030 -2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 36 23.051 -2.514 -4.519 1.00 0.00 H new ATOM 0 HD3 ARG A 36 21.344 -2.874 -4.353 1.00 0.00 H new ATOM 0 HE ARG A 36 22.079 -0.807 -2.491 1.00 0.00 H new ATOM 0 HH11 ARG A 36 21.534 -1.409 -5.932 1.00 0.00 H new ATOM 0 HH12 ARG A 36 21.073 0.263 -6.268 1.00 0.00 H new ATOM 0 HH21 ARG A 36 21.482 1.338 -2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 36 21.044 1.808 -4.583 1.00 0.00 H new ATOM 568 N PRO A 37 21.483 -5.495 1.296 1.00 0.00 N ATOM 569 CA PRO A 37 20.993 -5.249 2.656 1.00 0.00 C ATOM 570 C PRO A 37 21.038 -3.770 3.030 1.00 0.00 C ATOM 571 O PRO A 37 21.398 -2.923 2.213 1.00 0.00 O ATOM 572 CB PRO A 37 21.954 -6.050 3.537 1.00 0.00 C ATOM 573 CG PRO A 37 22.488 -7.116 2.645 1.00 0.00 C ATOM 574 CD PRO A 37 22.551 -6.511 1.269 1.00 0.00 C ATOM 0 HA PRO A 37 19.949 -5.541 2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 37 22.755 -5.420 3.924 1.00 0.00 H new ATOM 0 HB3 PRO A 37 21.439 -6.476 4.398 1.00 0.00 H new ATOM 0 HG2 PRO A 37 23.475 -7.442 2.974 1.00 0.00 H new ATOM 0 HG3 PRO A 37 21.842 -7.994 2.656 1.00 0.00 H new ATOM 0 HD2 PRO A 37 23.525 -6.065 1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 37 22.377 -7.257 0.493 1.00 0.00 H new ATOM 582 N LYS A 38 20.671 -3.469 4.271 1.00 0.00 N ATOM 583 CA LYS A 38 20.669 -2.093 4.755 1.00 0.00 C ATOM 584 C LYS A 38 21.324 -2.002 6.131 1.00 0.00 C ATOM 585 O LYS A 38 20.964 -1.154 6.947 1.00 0.00 O ATOM 586 CB LYS A 38 19.237 -1.555 4.815 1.00 0.00 C ATOM 587 CG LYS A 38 18.919 -0.553 3.716 1.00 0.00 C ATOM 588 CD LYS A 38 18.704 0.845 4.278 1.00 0.00 C ATOM 589 CE LYS A 38 19.967 1.684 4.175 1.00 0.00 C ATOM 590 NZ LYS A 38 20.014 2.744 5.222 1.00 0.00 N ATOM 0 H LYS A 38 20.371 -4.159 4.960 1.00 0.00 H new ATOM 0 HA LYS A 38 21.246 -1.484 4.059 1.00 0.00 H new ATOM 0 HB2 LYS A 38 18.540 -2.390 4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 38 19.075 -1.083 5.784 1.00 0.00 H new ATOM 0 HG2 LYS A 38 19.735 -0.534 2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 38 18.025 -0.872 3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 38 17.894 1.336 3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 38 18.395 0.776 5.321 1.00 0.00 H new ATOM 0 HE2 LYS A 38 20.841 1.039 4.271 1.00 0.00 H new ATOM 0 HE3 LYS A 38 20.018 2.145 3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 20.890 3.295 5.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 19.194 3.374 5.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 19.991 2.303 6.164 1.00 0.00 H new ATOM 604 N LYS A 39 22.285 -2.887 6.383 1.00 0.00 N ATOM 605 CA LYS A 39 22.990 -2.909 7.660 1.00 0.00 C ATOM 606 C LYS A 39 22.027 -3.197 8.807 1.00 0.00 C ATOM 607 O LYS A 39 21.284 -2.317 9.244 1.00 0.00 O ATOM 608 CB LYS A 39 23.701 -1.575 7.898 1.00 0.00 C ATOM 609 CG LYS A 39 24.903 -1.686 8.823 1.00 0.00 C ATOM 610 CD LYS A 39 24.900 -0.590 9.877 1.00 0.00 C ATOM 611 CE LYS A 39 24.240 -1.057 11.166 1.00 0.00 C ATOM 612 NZ LYS A 39 24.850 -0.418 12.364 1.00 0.00 N ATOM 0 H LYS A 39 22.593 -3.598 5.719 1.00 0.00 H new ATOM 0 HA LYS A 39 23.732 -3.706 7.623 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.026 -1.169 6.940 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.991 -0.864 8.321 1.00 0.00 H new ATOM 0 HG2 LYS A 39 24.899 -2.661 9.311 1.00 0.00 H new ATOM 0 HG3 LYS A 39 25.820 -1.626 8.237 1.00 0.00 H new ATOM 0 HD2 LYS A 39 25.924 -0.280 10.083 1.00 0.00 H new ATOM 0 HD3 LYS A 39 24.373 0.284 9.493 1.00 0.00 H new ATOM 0 HE2 LYS A 39 23.175 -0.826 11.133 1.00 0.00 H new ATOM 0 HE3 LYS A 39 24.328 -2.140 11.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.373 -0.762 13.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 25.861 -0.659 12.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 24.743 0.614 12.299 1.00 0.00 H new ATOM 626 N LYS A 40 22.047 -4.433 9.294 1.00 0.00 N ATOM 627 CA LYS A 40 21.175 -4.837 10.391 1.00 0.00 C ATOM 628 C LYS A 40 21.962 -4.963 11.691 1.00 0.00 C ATOM 629 O LYS A 40 21.912 -4.081 12.548 1.00 0.00 O ATOM 630 CB LYS A 40 20.487 -6.164 10.062 1.00 0.00 C ATOM 631 CG LYS A 40 19.210 -6.004 9.253 1.00 0.00 C ATOM 632 CD LYS A 40 18.027 -6.671 9.935 1.00 0.00 C ATOM 633 CE LYS A 40 17.699 -8.010 9.295 1.00 0.00 C ATOM 634 NZ LYS A 40 17.125 -7.849 7.931 1.00 0.00 N ATOM 0 H LYS A 40 22.658 -5.172 8.946 1.00 0.00 H new ATOM 0 HA LYS A 40 20.415 -4.067 10.522 1.00 0.00 H new ATOM 0 HB2 LYS A 40 21.181 -6.796 9.508 1.00 0.00 H new ATOM 0 HB3 LYS A 40 20.255 -6.684 10.992 1.00 0.00 H new ATOM 0 HG2 LYS A 40 18.999 -4.944 9.112 1.00 0.00 H new ATOM 0 HG3 LYS A 40 19.350 -6.436 8.262 1.00 0.00 H new ATOM 0 HD2 LYS A 40 18.249 -6.816 10.992 1.00 0.00 H new ATOM 0 HD3 LYS A 40 17.157 -6.017 9.879 1.00 0.00 H new ATOM 0 HE2 LYS A 40 18.603 -8.616 9.239 1.00 0.00 H new ATOM 0 HE3 LYS A 40 16.992 -8.550 9.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.612 -8.714 7.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.470 -7.041 7.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 17.892 -7.679 7.249 1.00 0.00 H new ATOM 648 N LYS A 41 22.688 -6.066 11.827 1.00 0.00 N ATOM 649 CA LYS A 41 23.488 -6.313 13.023 1.00 0.00 C ATOM 650 C LYS A 41 24.978 -6.260 12.699 1.00 0.00 C ATOM 651 O LYS A 41 25.584 -7.274 12.349 1.00 0.00 O ATOM 652 CB LYS A 41 23.135 -7.673 13.626 1.00 0.00 C ATOM 653 CG LYS A 41 23.419 -7.770 15.116 1.00 0.00 C ATOM 654 CD LYS A 41 23.914 -9.154 15.500 1.00 0.00 C ATOM 655 CE LYS A 41 25.039 -9.080 16.522 1.00 0.00 C ATOM 656 NZ LYS A 41 26.149 -8.201 16.064 1.00 0.00 N ATOM 0 H LYS A 41 22.740 -6.804 11.125 1.00 0.00 H new ATOM 0 HA LYS A 41 23.263 -5.532 13.749 1.00 0.00 H new ATOM 0 HB2 LYS A 41 22.078 -7.875 13.452 1.00 0.00 H new ATOM 0 HB3 LYS A 41 23.697 -8.449 13.106 1.00 0.00 H new ATOM 0 HG2 LYS A 41 24.165 -7.026 15.394 1.00 0.00 H new ATOM 0 HG3 LYS A 41 22.513 -7.538 15.676 1.00 0.00 H new ATOM 0 HD2 LYS A 41 23.088 -9.737 15.908 1.00 0.00 H new ATOM 0 HD3 LYS A 41 24.264 -9.677 14.610 1.00 0.00 H new ATOM 0 HE2 LYS A 41 24.646 -8.706 17.467 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.424 -10.082 16.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 27.051 -8.558 16.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 26.182 -8.197 15.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 25.990 -7.233 16.409 1.00 0.00 H new ATOM 670 N HIS A 42 25.563 -5.074 12.818 1.00 0.00 N ATOM 671 CA HIS A 42 26.981 -4.888 12.540 1.00 0.00 C ATOM 672 C HIS A 42 27.305 -5.250 11.094 1.00 0.00 C ATOM 673 O HIS A 42 26.354 -5.439 10.306 1.00 0.00 O ATOM 674 CB HIS A 42 27.825 -5.739 13.493 1.00 0.00 C ATOM 675 CG HIS A 42 29.018 -5.020 14.041 1.00 0.00 C ATOM 676 ND1 HIS A 42 30.171 -4.810 13.313 1.00 0.00 N ATOM 677 CD2 HIS A 42 29.234 -4.457 15.254 1.00 0.00 C ATOM 678 CE1 HIS A 42 31.044 -4.153 14.053 1.00 0.00 C ATOM 679 NE2 HIS A 42 30.500 -3.925 15.237 1.00 0.00 N ATOM 680 OXT HIS A 42 28.504 -5.342 10.761 1.00 0.00 O ATOM 0 H HIS A 42 25.076 -4.225 13.106 1.00 0.00 H new ATOM 0 HA HIS A 42 27.221 -3.836 12.694 1.00 0.00 H new ATOM 0 HB2 HIS A 42 27.199 -6.071 14.321 1.00 0.00 H new ATOM 0 HB3 HIS A 42 28.160 -6.634 12.968 1.00 0.00 H new ATOM 0 HD2 HIS A 42 28.540 -4.431 16.081 1.00 0.00 H new ATOM 0 HE1 HIS A 42 32.034 -3.853 13.744 1.00 0.00 H new ATOM 0 HE2 HIS A 42 30.948 -3.434 16.011 1.00 0.00 H new TER 689 HIS A 42