USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 285 hydrogens (31 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 NoAdj-H: A 9 DPN H : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 35 NLE HN2 : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD NoAdj-H: A 35 NLE H : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 26:sc= 0.00487 USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.196 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 23 GLN : amide:sc= -8.88! C(o=-8.9!,f=-25!) USER MOD Single : A 26 GLN : amide:sc= -0.827 K(o=-0.83,f=-1.8!) USER MOD Single : A 27 GLN : amide:sc= -0.435 K(o=-0.43,f=-3.5!) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot -52:sc= 0.906 USER MOD Single : A 31 LYS NZ :NH3+ -128:sc= -25.2! (180deg=-31!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 7.024 10.913 20.143 1.00 0.00 N ATOM 2 CA PRO A 1 5.717 11.540 20.214 1.00 0.00 C ATOM 3 C PRO A 1 5.620 12.717 19.241 1.00 0.00 C ATOM 4 O PRO A 1 5.851 13.863 19.622 1.00 0.00 O ATOM 5 CB PRO A 1 5.560 11.957 21.667 1.00 0.00 C ATOM 6 CG PRO A 1 6.963 11.968 22.252 1.00 0.00 C ATOM 7 CD PRO A 1 7.877 11.238 21.282 1.00 0.00 C ATOM 0 H2 PRO A 1 7.489 11.205 19.283 1.00 0.00 H new ATOM 0 H3 PRO A 1 6.907 9.901 20.090 1.00 0.00 H new ATOM 0 HA PRO A 1 4.911 10.869 19.916 1.00 0.00 H new ATOM 0 HB2 PRO A 1 5.098 12.941 21.743 1.00 0.00 H new ATOM 0 HB3 PRO A 1 4.918 11.260 22.206 1.00 0.00 H new ATOM 0 HG2 PRO A 1 7.306 12.992 22.403 1.00 0.00 H new ATOM 0 HG3 PRO A 1 6.974 11.481 23.227 1.00 0.00 H new ATOM 0 HD2 PRO A 1 8.717 11.864 20.982 1.00 0.00 H new ATOM 0 HD3 PRO A 1 8.295 10.338 21.733 1.00 0.00 H new ATOM 12 N PRO A 2 5.267 12.383 17.970 1.00 0.00 N ATOM 13 CA PRO A 2 5.137 13.399 16.939 1.00 0.00 C ATOM 14 C PRO A 2 3.849 14.203 17.122 1.00 0.00 C ATOM 15 O PRO A 2 2.980 13.823 17.905 1.00 0.00 O ATOM 16 CB PRO A 2 5.179 12.634 15.626 1.00 0.00 C ATOM 17 CG PRO A 2 4.864 11.188 15.976 1.00 0.00 C ATOM 18 CD PRO A 2 4.986 11.036 17.484 1.00 0.00 C ATOM 0 HA PRO A 2 5.933 14.142 16.977 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.452 13.032 14.919 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.159 12.718 15.156 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.859 10.926 15.646 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.553 10.513 15.467 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.067 10.642 17.918 1.00 0.00 H new ATOM 0 HD3 PRO A 2 5.786 10.344 17.749 1.00 0.00 H new ATOM 23 N ILE A 3 3.764 15.301 16.385 1.00 0.00 N ATOM 24 CA ILE A 3 2.596 16.163 16.456 1.00 0.00 C ATOM 25 C ILE A 3 1.608 15.766 15.356 1.00 0.00 C ATOM 26 O ILE A 3 1.913 14.917 14.521 1.00 0.00 O ATOM 27 CB ILE A 3 3.013 17.634 16.408 1.00 0.00 C ATOM 28 CG1 ILE A 3 1.877 18.541 16.890 1.00 0.00 C ATOM 29 CG2 ILE A 3 3.500 18.022 15.010 1.00 0.00 C ATOM 30 CD1 ILE A 3 2.424 19.731 17.680 1.00 0.00 C ATOM 0 H ILE A 3 4.485 15.614 15.735 1.00 0.00 H new ATOM 0 HA ILE A 3 2.082 16.033 17.408 1.00 0.00 H new ATOM 0 HB ILE A 3 3.851 17.773 17.091 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.305 18.900 16.034 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.191 17.970 17.515 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.790 19.073 15.004 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.359 17.407 14.740 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.699 17.863 14.288 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.597 20.359 18.011 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.975 19.369 18.548 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.091 20.314 17.045 1.00 0.00 H new ATOM 41 N SER A 4 0.446 16.402 15.392 1.00 0.00 N ATOM 42 CA SER A 4 -0.587 16.127 14.409 1.00 0.00 C ATOM 43 C SER A 4 -1.354 17.410 14.083 1.00 0.00 C ATOM 44 O SER A 4 -2.556 17.498 14.327 1.00 0.00 O ATOM 45 CB SER A 4 -1.549 15.047 14.909 1.00 0.00 C ATOM 46 OG SER A 4 -1.106 13.737 14.563 1.00 0.00 O ATOM 0 H SER A 4 0.198 17.107 16.086 1.00 0.00 H new ATOM 0 HA SER A 4 -0.107 15.758 13.503 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.648 15.122 15.992 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.539 15.219 14.486 1.00 0.00 H new ATOM 0 HG SER A 4 -0.131 13.738 14.461 1.00 0.00 H new ATOM 51 N LEU A 5 -0.627 18.373 13.536 1.00 0.00 N ATOM 52 CA LEU A 5 -1.224 19.648 13.173 1.00 0.00 C ATOM 53 C LEU A 5 -0.531 20.193 11.923 1.00 0.00 C ATOM 54 O LEU A 5 -1.191 20.555 10.951 1.00 0.00 O ATOM 55 CB LEU A 5 -1.196 20.609 14.363 1.00 0.00 C ATOM 56 CG LEU A 5 -1.900 20.128 15.633 1.00 0.00 C ATOM 57 CD1 LEU A 5 -1.538 21.010 16.829 1.00 0.00 C ATOM 58 CD2 LEU A 5 -3.413 20.041 15.421 1.00 0.00 C ATOM 0 H LEU A 5 0.370 18.296 13.335 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.277 19.520 12.922 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.155 20.822 14.607 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.650 21.551 14.054 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.548 19.121 15.858 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.052 20.646 17.718 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.461 20.976 16.993 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.843 22.037 16.629 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.890 19.697 16.339 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.801 21.025 15.158 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.628 19.339 14.615 1.00 0.00 H new ATOM 69 N ASP A 6 0.791 20.235 11.990 1.00 0.00 N ATOM 70 CA ASP A 6 1.582 20.731 10.876 1.00 0.00 C ATOM 71 C ASP A 6 1.955 19.563 9.961 1.00 0.00 C ATOM 72 O ASP A 6 1.791 19.645 8.744 1.00 0.00 O ATOM 73 CB ASP A 6 2.877 21.381 11.365 1.00 0.00 C ATOM 74 CG ASP A 6 2.913 22.907 11.264 1.00 0.00 C ATOM 75 OD1 ASP A 6 2.004 23.454 10.603 1.00 0.00 O ATOM 76 OD2 ASP A 6 3.848 23.493 11.852 1.00 0.00 O ATOM 0 H ASP A 6 1.335 19.934 12.798 1.00 0.00 H new ATOM 0 HA ASP A 6 0.986 21.472 10.344 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.038 21.097 12.405 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.709 20.974 10.791 1.00 0.00 H new ATOM 80 N LEU A 7 2.449 18.502 10.582 1.00 0.00 N ATOM 81 CA LEU A 7 2.847 17.318 9.838 1.00 0.00 C ATOM 82 C LEU A 7 1.646 16.380 9.702 1.00 0.00 C ATOM 83 O LEU A 7 1.774 15.172 9.896 1.00 0.00 O ATOM 84 CB LEU A 7 4.068 16.663 10.487 1.00 0.00 C ATOM 85 CG LEU A 7 5.387 17.428 10.356 1.00 0.00 C ATOM 86 CD1 LEU A 7 6.037 17.172 8.994 1.00 0.00 C ATOM 87 CD2 LEU A 7 5.185 18.921 10.623 1.00 0.00 C ATOM 0 H LEU A 7 2.583 18.437 11.591 1.00 0.00 H new ATOM 0 HA LEU A 7 3.158 17.588 8.829 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.858 16.519 11.547 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.200 15.673 10.050 1.00 0.00 H new ATOM 0 HG LEU A 7 6.074 17.056 11.116 1.00 0.00 H new ATOM 0 HD11 LEU A 7 6.973 17.727 8.927 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.239 16.107 8.882 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.363 17.499 8.202 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.138 19.441 10.523 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.474 19.326 9.903 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.799 19.061 11.633 1.00 0.00 H new ATOM 98 N THR A 8 0.508 16.970 9.368 1.00 0.00 N ATOM 99 CA THR A 8 -0.714 16.203 9.204 1.00 0.00 C ATOM 100 C THR A 8 -0.917 15.833 7.733 1.00 0.00 C ATOM 101 O THR A 8 -1.317 14.712 7.420 1.00 0.00 O ATOM 102 CB THR A 8 -1.867 17.018 9.790 1.00 0.00 C ATOM 103 OG1 THR A 8 -1.741 16.837 11.198 1.00 0.00 O ATOM 104 CG2 THR A 8 -3.236 16.419 9.460 1.00 0.00 C ATOM 0 H THR A 8 0.407 17.972 9.206 1.00 0.00 H new ATOM 0 HA THR A 8 -0.662 15.256 9.741 1.00 0.00 H new ATOM 0 HB THR A 8 -1.817 18.039 9.412 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.534 17.197 11.646 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.019 17.037 9.900 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.367 16.384 8.378 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.299 15.409 9.866 1.00 0.00 H new HETATM 112 N DPN A 9 -0.633 16.797 6.869 1.00 0.00 N HETATM 113 CA DPN A 9 -0.779 16.587 5.438 1.00 0.00 C HETATM 114 C DPN A 9 -0.046 15.320 4.993 1.00 0.00 C HETATM 115 O DPN A 9 -0.434 14.688 4.011 1.00 0.00 O HETATM 116 CB DPN A 9 -2.274 16.434 5.154 1.00 0.00 C HETATM 117 CG DPN A 9 -2.861 17.554 4.291 1.00 0.00 C HETATM 118 CD1 DPN A 9 -3.968 18.225 4.710 1.00 0.00 C HETATM 119 CD2 DPN A 9 -2.276 17.878 3.109 1.00 0.00 C HETATM 120 CE1 DPN A 9 -4.512 19.266 3.909 1.00 0.00 C HETATM 121 CE2 DPN A 9 -2.820 18.918 2.307 1.00 0.00 C HETATM 122 CZ DPN A 9 -3.926 19.589 2.725 1.00 0.00 C HETATM 0 HZ DPN A 9 -4.344 20.387 2.111 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -2.351 19.177 1.358 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -5.398 19.805 4.244 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -1.389 17.340 2.775 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -4.437 17.965 5.659 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -2.443 15.479 4.656 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -2.812 16.399 6.101 1.00 0.00 H new HETATM 0 HA DPN A 9 -0.352 17.429 4.893 1.00 0.00 H new HETATM 0 H2 DPN A 9 -1.069 17.605 7.313 1.00 0.00 H new ATOM 132 N HIS A 10 0.999 14.987 5.735 1.00 0.00 N ATOM 133 CA HIS A 10 1.790 13.807 5.428 1.00 0.00 C ATOM 134 C HIS A 10 1.005 12.550 5.809 1.00 0.00 C ATOM 135 O HIS A 10 1.285 11.463 5.306 1.00 0.00 O ATOM 136 CB HIS A 10 3.159 13.879 6.107 1.00 0.00 C ATOM 137 CG HIS A 10 4.184 14.678 5.339 1.00 0.00 C ATOM 138 ND1 HIS A 10 3.954 15.973 4.907 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.445 14.354 4.931 1.00 0.00 C ATOM 140 CE1 HIS A 10 5.035 16.398 4.268 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.957 15.394 4.284 1.00 0.00 N ATOM 0 H HIS A 10 1.317 15.514 6.549 1.00 0.00 H new ATOM 0 HA HIS A 10 1.983 13.763 4.356 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.039 14.318 7.098 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.536 12.866 6.250 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.942 13.411 5.105 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.163 17.370 3.814 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.887 15.435 3.867 1.00 0.00 H new ATOM 149 N LEU A 11 0.037 12.741 6.693 1.00 0.00 N ATOM 150 CA LEU A 11 -0.790 11.636 7.146 1.00 0.00 C ATOM 151 C LEU A 11 -1.693 11.177 6.000 1.00 0.00 C ATOM 152 O LEU A 11 -2.350 10.142 6.099 1.00 0.00 O ATOM 153 CB LEU A 11 -1.556 12.024 8.414 1.00 0.00 C ATOM 154 CG LEU A 11 -0.701 12.455 9.608 1.00 0.00 C ATOM 155 CD1 LEU A 11 -1.576 12.978 10.748 1.00 0.00 C ATOM 156 CD2 LEU A 11 0.215 11.316 10.064 1.00 0.00 C ATOM 0 H LEU A 11 -0.193 13.644 7.107 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.168 10.785 7.424 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.238 12.838 8.168 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.169 11.176 8.719 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.060 13.278 9.291 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.944 13.277 11.584 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.150 13.837 10.401 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.259 12.193 11.073 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.812 11.647 10.914 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.390 10.458 10.358 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.876 11.030 9.245 1.00 0.00 H new ATOM 167 N LEU A 12 -1.697 11.969 4.938 1.00 0.00 N ATOM 168 CA LEU A 12 -2.508 11.656 3.774 1.00 0.00 C ATOM 169 C LEU A 12 -1.712 10.755 2.829 1.00 0.00 C ATOM 170 O LEU A 12 -2.208 9.722 2.384 1.00 0.00 O ATOM 171 CB LEU A 12 -3.018 12.940 3.115 1.00 0.00 C ATOM 172 CG LEU A 12 -2.236 13.421 1.892 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.402 12.453 0.719 1.00 0.00 C ATOM 174 CD2 LEU A 12 -2.633 14.851 1.515 1.00 0.00 C ATOM 0 H LEU A 12 -1.151 12.827 4.859 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.398 11.101 4.069 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.056 12.786 2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.013 13.735 3.861 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.177 13.437 2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.836 12.819 -0.138 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.032 11.468 1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.457 12.381 0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.062 15.169 0.642 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.698 14.884 1.284 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.422 15.519 2.350 1.00 0.00 H new ATOM 185 N ARG A 13 -0.488 11.180 2.550 1.00 0.00 N ATOM 186 CA ARG A 13 0.384 10.423 1.666 1.00 0.00 C ATOM 187 C ARG A 13 0.906 9.174 2.377 1.00 0.00 C ATOM 188 O ARG A 13 1.098 8.134 1.750 1.00 0.00 O ATOM 189 CB ARG A 13 1.570 11.273 1.204 1.00 0.00 C ATOM 190 CG ARG A 13 2.195 12.027 2.379 1.00 0.00 C ATOM 191 CD ARG A 13 3.643 12.419 2.072 1.00 0.00 C ATOM 192 NE ARG A 13 4.564 11.362 2.546 1.00 0.00 N ATOM 193 CZ ARG A 13 5.802 11.174 2.068 1.00 0.00 C ATOM 194 NH1 ARG A 13 6.273 11.972 1.098 1.00 0.00 N ATOM 195 NH2 ARG A 13 6.568 10.190 2.558 1.00 0.00 N ATOM 0 H ARG A 13 -0.079 12.038 2.920 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.200 10.130 0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.320 10.634 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.240 11.983 0.446 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.610 12.921 2.594 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.165 11.404 3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.769 12.568 1.000 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.883 13.366 2.556 1.00 0.00 H new ATOM 0 HE ARG A 13 4.236 10.737 3.283 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.689 12.721 0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.215 11.830 0.733 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.209 9.583 3.295 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.510 10.048 2.194 1.00 0.00 H new ATOM 206 N GLU A 14 1.121 9.317 3.677 1.00 0.00 N ATOM 207 CA GLU A 14 1.617 8.213 4.479 1.00 0.00 C ATOM 208 C GLU A 14 0.543 7.130 4.615 1.00 0.00 C ATOM 209 O GLU A 14 0.827 5.945 4.445 1.00 0.00 O ATOM 210 CB GLU A 14 2.081 8.698 5.854 1.00 0.00 C ATOM 211 CG GLU A 14 3.423 9.426 5.754 1.00 0.00 C ATOM 212 CD GLU A 14 3.993 9.719 7.143 1.00 0.00 C ATOM 213 OE1 GLU A 14 3.748 8.888 8.045 1.00 0.00 O ATOM 214 OE2 GLU A 14 4.661 10.767 7.273 1.00 0.00 O ATOM 0 H GLU A 14 0.960 10.181 4.194 1.00 0.00 H new ATOM 0 HA GLU A 14 2.480 7.781 3.972 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.332 9.365 6.280 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.173 7.849 6.531 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.129 8.818 5.188 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.295 10.359 5.206 1.00 0.00 H new ATOM 219 N VAL A 15 -0.667 7.576 4.917 1.00 0.00 N ATOM 220 CA VAL A 15 -1.783 6.660 5.076 1.00 0.00 C ATOM 221 C VAL A 15 -2.180 6.103 3.708 1.00 0.00 C ATOM 222 O VAL A 15 -2.407 4.903 3.564 1.00 0.00 O ATOM 223 CB VAL A 15 -2.938 7.363 5.792 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.200 6.497 5.780 1.00 0.00 C ATOM 225 CG2 VAL A 15 -2.547 7.743 7.222 1.00 0.00 C ATOM 0 H VAL A 15 -0.899 8.560 5.056 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.496 5.814 5.701 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.158 8.282 5.249 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.005 7.020 6.295 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.496 6.300 4.750 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.998 5.553 6.286 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.386 8.241 7.708 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.287 6.843 7.779 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.690 8.416 7.198 1.00 0.00 H new ATOM 235 N LEU A 16 -2.250 7.001 2.736 1.00 0.00 N ATOM 236 CA LEU A 16 -2.615 6.614 1.384 1.00 0.00 C ATOM 237 C LEU A 16 -1.929 5.292 1.034 1.00 0.00 C ATOM 238 O LEU A 16 -2.549 4.401 0.455 1.00 0.00 O ATOM 239 CB LEU A 16 -2.307 7.745 0.401 1.00 0.00 C ATOM 240 CG LEU A 16 -3.461 8.702 0.096 1.00 0.00 C ATOM 241 CD1 LEU A 16 -2.970 9.927 -0.677 1.00 0.00 C ATOM 242 CD2 LEU A 16 -4.594 7.979 -0.636 1.00 0.00 C ATOM 0 H LEU A 16 -2.060 7.996 2.858 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.690 6.445 1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.474 8.326 0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.970 7.303 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.865 9.060 1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.811 10.590 -0.880 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.225 10.457 -0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.524 9.608 -1.619 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.402 8.682 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.219 7.573 -1.576 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.969 7.167 -0.014 1.00 0.00 H new ATOM 253 N GLU A 17 -0.658 5.206 1.401 1.00 0.00 N ATOM 254 CA GLU A 17 0.119 4.008 1.132 1.00 0.00 C ATOM 255 C GLU A 17 -0.682 2.760 1.515 1.00 0.00 C ATOM 256 O GLU A 17 -0.733 1.795 0.755 1.00 0.00 O ATOM 257 CB GLU A 17 1.458 4.047 1.870 1.00 0.00 C ATOM 258 CG GLU A 17 2.514 4.791 1.048 1.00 0.00 C ATOM 259 CD GLU A 17 3.846 4.858 1.799 1.00 0.00 C ATOM 260 OE1 GLU A 17 4.180 3.846 2.452 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.499 5.919 1.701 1.00 0.00 O ATOM 0 H GLU A 17 -0.148 5.946 1.882 1.00 0.00 H new ATOM 0 HA GLU A 17 0.331 3.967 0.064 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.331 4.537 2.835 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.797 3.031 2.070 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.656 4.288 0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.165 5.800 0.829 1.00 0.00 H new HETATM 266 N NLE A 18 -1.284 2.821 2.693 1.00 0.00 N HETATM 267 CA NLE A 18 -2.079 1.709 3.186 1.00 0.00 C HETATM 268 C NLE A 18 -3.562 1.912 2.871 1.00 0.00 C HETATM 269 O NLE A 18 -3.993 3.030 2.594 1.00 0.00 O HETATM 270 CB NLE A 18 -1.886 1.566 4.706 1.00 0.00 C HETATM 271 CG NLE A 18 -0.383 1.466 5.023 1.00 0.00 C HETATM 272 CD NLE A 18 0.175 2.874 5.298 1.00 0.00 C HETATM 273 CE NLE A 18 0.826 2.902 6.693 1.00 0.00 C HETATM 0 HG3 NLE A 18 -0.225 0.824 5.890 1.00 0.00 H new HETATM 0 HG2 NLE A 18 0.147 1.009 4.187 1.00 0.00 H new HETATM 0 HE3 NLE A 18 0.080 2.652 7.448 1.00 0.00 H new HETATM 0 HE2 NLE A 18 1.637 2.175 6.730 1.00 0.00 H new HETATM 0 HE1 NLE A 18 1.222 3.898 6.890 1.00 0.00 H new HETATM 0 HD3 NLE A 18 0.908 3.142 4.537 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -0.626 3.612 5.243 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -2.321 2.422 5.221 1.00 0.00 H new HETATM 0 HB2 NLE A 18 -2.405 0.678 5.068 1.00 0.00 H new HETATM 0 HA NLE A 18 -1.744 0.800 2.686 1.00 0.00 H new ATOM 285 N ALA A 19 -4.301 0.814 2.922 1.00 0.00 N ATOM 286 CA ALA A 19 -5.727 0.858 2.645 1.00 0.00 C ATOM 287 C ALA A 19 -5.952 0.760 1.135 1.00 0.00 C ATOM 288 O ALA A 19 -7.085 0.599 0.683 1.00 0.00 O ATOM 289 CB ALA A 19 -6.323 2.134 3.243 1.00 0.00 C ATOM 0 H ALA A 19 -3.939 -0.112 3.151 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.235 0.013 3.109 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.393 2.168 3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.162 2.140 4.321 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.840 3.004 2.799 1.00 0.00 H new ATOM 295 N ARG A 20 -4.856 0.863 0.398 1.00 0.00 N ATOM 296 CA ARG A 20 -4.920 0.787 -1.052 1.00 0.00 C ATOM 297 C ARG A 20 -3.827 -0.140 -1.584 1.00 0.00 C ATOM 298 O ARG A 20 -3.304 0.074 -2.676 1.00 0.00 O ATOM 299 CB ARG A 20 -4.757 2.172 -1.683 1.00 0.00 C ATOM 300 CG ARG A 20 -5.355 3.257 -0.785 1.00 0.00 C ATOM 301 CD ARG A 20 -6.041 4.342 -1.619 1.00 0.00 C ATOM 302 NE ARG A 20 -7.458 4.472 -1.212 1.00 0.00 N ATOM 303 CZ ARG A 20 -8.266 5.462 -1.614 1.00 0.00 C ATOM 304 NH1 ARG A 20 -7.803 6.414 -2.435 1.00 0.00 N ATOM 305 NH2 ARG A 20 -9.538 5.501 -1.195 1.00 0.00 N ATOM 0 H ARG A 20 -3.919 0.998 0.777 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.899 0.390 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.700 2.377 -1.852 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.245 2.191 -2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.075 2.811 -0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.569 3.704 -0.176 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.527 5.294 -1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.980 4.092 -2.678 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.843 3.764 -0.587 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.835 6.385 -2.754 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.419 7.167 -2.741 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.891 4.777 -0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.153 6.255 -1.501 1.00 0.00 H new ATOM 316 N ALA A 21 -3.512 -1.151 -0.786 1.00 0.00 N ATOM 317 CA ALA A 21 -2.490 -2.112 -1.163 1.00 0.00 C ATOM 318 C ALA A 21 -2.427 -3.221 -0.113 1.00 0.00 C ATOM 319 O ALA A 21 -2.205 -4.385 -0.446 1.00 0.00 O ATOM 320 CB ALA A 21 -1.150 -1.393 -1.333 1.00 0.00 C ATOM 0 H ALA A 21 -3.947 -1.325 0.120 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.734 -2.576 -2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.383 -2.114 -1.616 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.240 -0.635 -2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.871 -0.917 -0.393 1.00 0.00 H new ATOM 326 N GLU A 22 -2.626 -2.824 1.135 1.00 0.00 N ATOM 327 CA GLU A 22 -2.596 -3.770 2.236 1.00 0.00 C ATOM 328 C GLU A 22 -3.719 -4.798 2.085 1.00 0.00 C ATOM 329 O GLU A 22 -3.735 -5.813 2.780 1.00 0.00 O ATOM 330 CB GLU A 22 -2.691 -3.049 3.582 1.00 0.00 C ATOM 331 CG GLU A 22 -4.147 -2.905 4.026 1.00 0.00 C ATOM 332 CD GLU A 22 -4.253 -2.060 5.297 1.00 0.00 C ATOM 333 OE1 GLU A 22 -4.064 -0.830 5.178 1.00 0.00 O ATOM 334 OE2 GLU A 22 -4.520 -2.663 6.359 1.00 0.00 O ATOM 0 H GLU A 22 -2.809 -1.858 1.408 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.642 -4.297 2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.131 -3.603 4.335 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.232 -2.063 3.504 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.730 -2.443 3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.576 -3.891 4.204 1.00 0.00 H new ATOM 339 N GLN A 23 -4.632 -4.499 1.173 1.00 0.00 N ATOM 340 CA GLN A 23 -5.757 -5.385 0.921 1.00 0.00 C ATOM 341 C GLN A 23 -5.547 -6.151 -0.385 1.00 0.00 C ATOM 342 O GLN A 23 -6.506 -6.445 -1.098 1.00 0.00 O ATOM 343 CB GLN A 23 -7.074 -4.605 0.894 1.00 0.00 C ATOM 344 CG GLN A 23 -7.084 -3.587 -0.248 1.00 0.00 C ATOM 345 CD GLN A 23 -6.815 -2.174 0.275 1.00 0.00 C ATOM 346 OE1 GLN A 23 -5.894 -1.494 -0.146 1.00 0.00 O ATOM 347 NE2 GLN A 23 -7.667 -1.773 1.215 1.00 0.00 N ATOM 0 H GLN A 23 -4.616 -3.656 0.599 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.816 -6.106 1.736 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.908 -5.297 0.777 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.217 -4.092 1.845 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.328 -3.856 -0.986 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.048 -3.614 -0.755 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.417 -2.393 1.522 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.571 -0.846 1.629 1.00 0.00 H new ATOM 354 N LEU A 24 -4.287 -6.454 -0.662 1.00 0.00 N ATOM 355 CA LEU A 24 -3.939 -7.181 -1.870 1.00 0.00 C ATOM 356 C LEU A 24 -2.422 -7.140 -2.065 1.00 0.00 C ATOM 357 O LEU A 24 -1.941 -6.943 -3.180 1.00 0.00 O ATOM 358 CB LEU A 24 -4.727 -6.642 -3.066 1.00 0.00 C ATOM 359 CG LEU A 24 -4.891 -5.122 -3.130 1.00 0.00 C ATOM 360 CD1 LEU A 24 -3.906 -4.506 -4.125 1.00 0.00 C ATOM 361 CD2 LEU A 24 -6.338 -4.740 -3.445 1.00 0.00 C ATOM 0 H LEU A 24 -3.494 -6.209 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.221 -8.230 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.234 -6.973 -3.980 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.719 -7.095 -3.057 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.656 -4.711 -2.148 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.044 -3.425 -4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.886 -4.735 -3.816 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.086 -4.919 -5.118 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.427 -3.654 -3.485 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.625 -5.163 -4.408 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.995 -5.130 -2.667 1.00 0.00 H new ATOM 372 N ALA A 25 -1.711 -7.332 -0.965 1.00 0.00 N ATOM 373 CA ALA A 25 -0.257 -7.320 -1.000 1.00 0.00 C ATOM 374 C ALA A 25 0.286 -7.613 0.400 1.00 0.00 C ATOM 375 O ALA A 25 1.291 -7.038 0.812 1.00 0.00 O ATOM 376 CB ALA A 25 0.229 -5.976 -1.545 1.00 0.00 C ATOM 0 H ALA A 25 -2.114 -7.497 -0.043 1.00 0.00 H new ATOM 0 HA ALA A 25 0.117 -8.097 -1.667 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.319 -5.967 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.160 -5.830 -2.553 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.125 -5.172 -0.900 1.00 0.00 H new ATOM 382 N GLN A 26 -0.404 -8.508 1.091 1.00 0.00 N ATOM 383 CA GLN A 26 -0.003 -8.884 2.437 1.00 0.00 C ATOM 384 C GLN A 26 -0.204 -10.386 2.649 1.00 0.00 C ATOM 385 O GLN A 26 0.735 -11.097 3.003 1.00 0.00 O ATOM 386 CB GLN A 26 -0.771 -8.075 3.484 1.00 0.00 C ATOM 387 CG GLN A 26 0.180 -7.497 4.535 1.00 0.00 C ATOM 388 CD GLN A 26 1.275 -6.655 3.878 1.00 0.00 C ATOM 389 OE1 GLN A 26 2.348 -7.132 3.549 1.00 0.00 O ATOM 390 NE2 GLN A 26 0.947 -5.377 3.707 1.00 0.00 N ATOM 0 H GLN A 26 -1.237 -8.984 0.745 1.00 0.00 H new ATOM 0 HA GLN A 26 1.056 -8.658 2.557 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.315 -7.266 2.997 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.512 -8.711 3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.381 -6.884 5.241 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.633 -8.307 5.106 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.031 -5.041 4.005 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.611 -4.733 3.278 1.00 0.00 H new ATOM 397 N GLN A 27 -1.434 -10.824 2.426 1.00 0.00 N ATOM 398 CA GLN A 27 -1.770 -12.229 2.589 1.00 0.00 C ATOM 399 C GLN A 27 -0.856 -13.097 1.722 1.00 0.00 C ATOM 400 O GLN A 27 -0.306 -14.090 2.196 1.00 0.00 O ATOM 401 CB GLN A 27 -3.242 -12.483 2.257 1.00 0.00 C ATOM 402 CG GLN A 27 -3.817 -13.596 3.134 1.00 0.00 C ATOM 403 CD GLN A 27 -4.164 -13.072 4.529 1.00 0.00 C ATOM 404 OE1 GLN A 27 -3.374 -12.418 5.189 1.00 0.00 O ATOM 405 NE2 GLN A 27 -5.389 -13.394 4.938 1.00 0.00 N ATOM 0 H GLN A 27 -2.211 -10.231 2.134 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.615 -12.501 3.633 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.815 -11.567 2.403 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.340 -12.756 1.206 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.710 -14.009 2.664 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.095 -14.409 3.216 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.000 -13.945 4.335 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.717 -13.090 5.855 1.00 0.00 H new ATOM 412 N GLU A 28 -0.719 -12.690 0.468 1.00 0.00 N ATOM 413 CA GLU A 28 0.119 -13.419 -0.468 1.00 0.00 C ATOM 414 C GLU A 28 1.578 -13.393 -0.006 1.00 0.00 C ATOM 415 O GLU A 28 2.356 -14.282 -0.346 1.00 0.00 O ATOM 416 CB GLU A 28 -0.018 -12.853 -1.882 1.00 0.00 C ATOM 417 CG GLU A 28 -0.372 -13.954 -2.882 1.00 0.00 C ATOM 418 CD GLU A 28 0.452 -15.217 -2.621 1.00 0.00 C ATOM 419 OE1 GLU A 28 1.676 -15.211 -2.819 1.00 0.00 O ATOM 0 H GLU A 28 -1.175 -11.865 0.079 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.215 -14.456 -0.493 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.789 -12.083 -1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.916 -12.375 -2.178 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.434 -14.187 -2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.191 -13.600 -3.897 1.00 0.00 H new ATOM 426 N HIS A 29 1.902 -12.363 0.762 1.00 0.00 N ATOM 427 CA HIS A 29 3.254 -12.209 1.274 1.00 0.00 C ATOM 428 C HIS A 29 3.377 -12.927 2.619 1.00 0.00 C ATOM 429 O HIS A 29 4.323 -12.688 3.371 1.00 0.00 O ATOM 430 CB HIS A 29 3.640 -10.730 1.354 1.00 0.00 C ATOM 431 CG HIS A 29 4.360 -10.217 0.130 1.00 0.00 C ATOM 432 ND1 HIS A 29 3.848 -10.344 -1.149 1.00 0.00 N ATOM 433 CD2 HIS A 29 5.557 -9.575 0.005 1.00 0.00 C ATOM 434 CE1 HIS A 29 4.707 -9.799 -1.999 1.00 0.00 C ATOM 435 NE2 HIS A 29 5.765 -9.324 -1.282 1.00 0.00 N ATOM 0 H HIS A 29 1.253 -11.628 1.042 1.00 0.00 H new ATOM 0 HA HIS A 29 3.962 -12.672 0.587 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.738 -10.137 1.508 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.274 -10.577 2.227 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.222 -9.315 0.815 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.589 -9.741 -3.071 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.582 -8.853 -1.671 1.00 0.00 H new ATOM 443 N SER A 30 2.410 -13.793 2.883 1.00 0.00 N ATOM 444 CA SER A 30 2.399 -14.548 4.124 1.00 0.00 C ATOM 445 C SER A 30 1.415 -15.714 4.019 1.00 0.00 C ATOM 446 O SER A 30 0.771 -16.079 5.001 1.00 0.00 O ATOM 447 CB SER A 30 2.034 -13.652 5.310 1.00 0.00 C ATOM 448 OG SER A 30 2.037 -14.369 6.542 1.00 0.00 O ATOM 0 H SER A 30 1.628 -13.989 2.258 1.00 0.00 H new ATOM 0 HA SER A 30 3.401 -14.941 4.294 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.741 -12.825 5.370 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.048 -13.217 5.146 1.00 0.00 H new ATOM 0 HG SER A 30 1.477 -15.169 6.457 1.00 0.00 H new ATOM 453 N LYS A 31 1.330 -16.268 2.818 1.00 0.00 N ATOM 454 CA LYS A 31 0.435 -17.386 2.572 1.00 0.00 C ATOM 455 C LYS A 31 1.262 -18.636 2.263 1.00 0.00 C ATOM 456 O LYS A 31 0.957 -19.723 2.752 1.00 0.00 O ATOM 457 CB LYS A 31 -0.576 -17.032 1.478 1.00 0.00 C ATOM 458 CG LYS A 31 -1.129 -18.295 0.815 1.00 0.00 C ATOM 459 CD LYS A 31 -0.502 -18.512 -0.564 1.00 0.00 C ATOM 460 CE LYS A 31 -0.653 -17.263 -1.436 1.00 0.00 C ATOM 461 NZ LYS A 31 0.606 -16.485 -1.450 1.00 0.00 N ATOM 0 H LYS A 31 1.866 -15.964 2.005 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.156 -17.605 3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.394 -16.454 1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.099 -16.401 0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.930 -19.159 1.449 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.212 -18.214 0.717 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.554 -18.757 -0.453 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.977 -19.362 -1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.920 -17.552 -2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.466 -16.644 -1.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.405 -15.495 -1.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.270 -16.887 -0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.029 -16.526 -2.399 1.00 0.00 H new ATOM 473 N ARG A 32 2.293 -18.441 1.453 1.00 0.00 N ATOM 474 CA ARG A 32 3.165 -19.539 1.074 1.00 0.00 C ATOM 475 C ARG A 32 4.081 -19.916 2.240 1.00 0.00 C ATOM 476 O ARG A 32 5.290 -19.695 2.181 1.00 0.00 O ATOM 477 CB ARG A 32 4.021 -19.170 -0.139 1.00 0.00 C ATOM 478 CG ARG A 32 4.885 -17.941 0.154 1.00 0.00 C ATOM 479 CD ARG A 32 6.330 -18.167 -0.298 1.00 0.00 C ATOM 480 NE ARG A 32 6.485 -17.772 -1.716 1.00 0.00 N ATOM 481 CZ ARG A 32 7.663 -17.529 -2.303 1.00 0.00 C ATOM 482 NH1 ARG A 32 8.798 -17.639 -1.599 1.00 0.00 N ATOM 483 NH2 ARG A 32 7.708 -17.176 -3.595 1.00 0.00 N ATOM 0 H ARG A 32 2.543 -17.539 1.049 1.00 0.00 H new ATOM 0 HA ARG A 32 2.534 -20.389 0.814 1.00 0.00 H new ATOM 0 HB2 ARG A 32 4.659 -20.012 -0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.377 -18.971 -0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.472 -17.071 -0.357 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.864 -17.723 1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.010 -17.587 0.326 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.599 -19.216 -0.173 1.00 0.00 H new ATOM 0 HE ARG A 32 5.641 -17.679 -2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.764 -17.908 -0.616 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.696 -17.454 -2.047 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.844 -17.092 -4.131 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.606 -16.991 -4.042 1.00 0.00 H new ATOM 494 N LYS A 33 3.471 -20.478 3.273 1.00 0.00 N ATOM 495 CA LYS A 33 4.215 -20.888 4.451 1.00 0.00 C ATOM 496 C LYS A 33 3.288 -21.655 5.395 1.00 0.00 C ATOM 497 O LYS A 33 3.103 -21.261 6.546 1.00 0.00 O ATOM 498 CB LYS A 33 4.894 -19.681 5.102 1.00 0.00 C ATOM 499 CG LYS A 33 6.410 -19.729 4.900 1.00 0.00 C ATOM 500 CD LYS A 33 7.037 -18.351 5.123 1.00 0.00 C ATOM 501 CE LYS A 33 6.719 -17.409 3.960 1.00 0.00 C ATOM 502 NZ LYS A 33 6.413 -16.050 4.462 1.00 0.00 N ATOM 0 H LYS A 33 2.468 -20.659 3.318 1.00 0.00 H new ATOM 0 HA LYS A 33 5.021 -21.568 4.174 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.496 -18.761 4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.666 -19.662 6.168 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.850 -20.449 5.591 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.635 -20.076 3.892 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.664 -17.924 6.054 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.117 -18.452 5.229 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.566 -17.368 3.275 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.870 -17.794 3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.199 -15.424 3.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.591 -16.092 5.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.234 -15.679 4.982 1.00 0.00 H new ATOM 512 N LEU A 34 2.729 -22.737 4.873 1.00 0.00 N ATOM 513 CA LEU A 34 1.826 -23.564 5.655 1.00 0.00 C ATOM 514 C LEU A 34 2.623 -24.314 6.724 1.00 0.00 C ATOM 515 O LEU A 34 2.445 -24.078 7.917 1.00 0.00 O ATOM 516 CB LEU A 34 1.009 -24.479 4.740 1.00 0.00 C ATOM 517 CG LEU A 34 -0.505 -24.266 4.758 1.00 0.00 C ATOM 518 CD1 LEU A 34 -0.867 -22.857 4.283 1.00 0.00 C ATOM 519 CD2 LEU A 34 -1.220 -25.346 3.943 1.00 0.00 C ATOM 0 H LEU A 34 2.884 -23.060 3.918 1.00 0.00 H new ATOM 0 HA LEU A 34 1.098 -22.944 6.178 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.362 -24.347 3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.214 -25.513 5.017 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.850 -24.357 5.788 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.950 -22.732 4.306 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.403 -22.121 4.940 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.506 -22.712 3.265 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.296 -25.171 3.972 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.874 -25.311 2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.000 -26.326 4.366 1.00 0.00 H new HETATM 530 N NLE A 35 3.486 -25.205 6.256 1.00 0.00 N HETATM 531 CA NLE A 35 4.311 -25.992 7.156 1.00 0.00 C HETATM 532 C NLE A 35 5.797 -25.771 6.872 1.00 0.00 C HETATM 533 O NLE A 35 6.529 -26.722 6.600 1.00 0.00 O HETATM 534 CB NLE A 35 3.969 -27.484 7.001 1.00 0.00 C HETATM 535 CG NLE A 35 2.925 -27.881 8.059 1.00 0.00 C HETATM 536 CD NLE A 35 2.465 -29.327 7.805 1.00 0.00 C HETATM 537 CE NLE A 35 1.167 -29.313 6.978 1.00 0.00 C HETATM 0 HG3 NLE A 35 3.352 -27.794 9.058 1.00 0.00 H new HETATM 0 HG2 NLE A 35 2.072 -27.204 8.017 1.00 0.00 H new HETATM 0 HE3 NLE A 35 0.393 -28.776 7.526 1.00 0.00 H new HETATM 0 HE2 NLE A 35 1.348 -28.816 6.025 1.00 0.00 H new HETATM 0 HE1 NLE A 35 0.840 -30.337 6.797 1.00 0.00 H new HETATM 0 HD3 NLE A 35 3.241 -29.879 7.275 1.00 0.00 H new HETATM 0 HD2 NLE A 35 2.300 -29.840 8.753 1.00 0.00 H new HETATM 0 HB3 NLE A 35 3.581 -27.678 6.001 1.00 0.00 H new HETATM 0 HB2 NLE A 35 4.868 -28.089 7.117 1.00 0.00 H new HETATM 0 HA NLE A 35 4.106 -25.672 8.178 1.00 0.00 H new ATOM 549 N GLU A 36 6.200 -24.510 6.942 1.00 0.00 N ATOM 550 CA GLU A 36 7.587 -24.153 6.695 1.00 0.00 C ATOM 551 C GLU A 36 8.273 -23.751 8.002 1.00 0.00 C ATOM 552 O GLU A 36 9.273 -24.352 8.393 1.00 0.00 O ATOM 553 CB GLU A 36 7.689 -23.035 5.656 1.00 0.00 C ATOM 554 CG GLU A 36 8.702 -23.389 4.566 1.00 0.00 C ATOM 555 CD GLU A 36 10.110 -22.937 4.959 1.00 0.00 C ATOM 556 OE1 GLU A 36 10.203 -21.883 5.624 1.00 0.00 O ATOM 557 OE2 GLU A 36 11.062 -23.658 4.587 1.00 0.00 O ATOM 0 H GLU A 36 5.590 -23.723 7.166 1.00 0.00 H new ATOM 0 HA GLU A 36 8.100 -25.026 6.292 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.711 -22.862 5.206 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.984 -22.106 6.144 1.00 0.00 H new ATOM 0 HG2 GLU A 36 8.696 -24.465 4.395 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.413 -22.915 3.628 1.00 0.00 H new ATOM 562 N ILE A 37 7.708 -22.738 8.642 1.00 0.00 N ATOM 563 CA ILE A 37 8.253 -22.249 9.897 1.00 0.00 C ATOM 564 C ILE A 37 9.662 -21.703 9.659 1.00 0.00 C ATOM 565 O ILE A 37 10.334 -22.104 8.709 1.00 0.00 O ATOM 566 CB ILE A 37 8.188 -23.338 10.970 1.00 0.00 C ATOM 567 CG1 ILE A 37 6.788 -23.422 11.582 1.00 0.00 C ATOM 568 CG2 ILE A 37 9.267 -23.125 12.033 1.00 0.00 C ATOM 569 CD1 ILE A 37 5.946 -24.489 10.882 1.00 0.00 C ATOM 0 H ILE A 37 6.879 -22.243 8.315 1.00 0.00 H new ATOM 0 HA ILE A 37 7.652 -21.423 10.277 1.00 0.00 H new ATOM 0 HB ILE A 37 8.389 -24.298 10.495 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.865 -23.654 12.644 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.294 -22.454 11.502 1.00 0.00 H new ATOM 0 HG21 ILE A 37 9.199 -23.912 12.784 1.00 0.00 H new ATOM 0 HG22 ILE A 37 10.251 -23.155 11.564 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.122 -22.156 12.510 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.956 -24.528 11.337 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.850 -24.241 9.825 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.430 -25.460 10.985 1.00 0.00 H new ATOM 580 N ILE A 38 10.069 -20.798 10.537 1.00 0.00 N ATOM 581 CA ILE A 38 11.387 -20.195 10.434 1.00 0.00 C ATOM 582 C ILE A 38 12.416 -21.280 10.115 1.00 0.00 C ATOM 583 O ILE A 38 13.292 -21.081 9.274 1.00 0.00 O ATOM 584 CB ILE A 38 11.709 -19.393 11.696 1.00 0.00 C ATOM 585 CG1 ILE A 38 10.754 -18.208 11.852 1.00 0.00 C ATOM 586 CG2 ILE A 38 13.174 -18.954 11.708 1.00 0.00 C ATOM 587 CD1 ILE A 38 9.794 -18.427 13.023 1.00 0.00 C ATOM 0 H ILE A 38 9.509 -20.468 11.323 1.00 0.00 H new ATOM 0 HA ILE A 38 11.415 -19.478 9.613 1.00 0.00 H new ATOM 0 HB ILE A 38 11.560 -20.042 12.559 1.00 0.00 H new ATOM 0 HG12 ILE A 38 11.326 -17.294 12.012 1.00 0.00 H new ATOM 0 HG13 ILE A 38 10.186 -18.071 10.932 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.376 -18.386 12.616 1.00 0.00 H new ATOM 0 HG22 ILE A 38 13.818 -19.833 11.679 1.00 0.00 H new ATOM 0 HG23 ILE A 38 13.374 -18.330 10.837 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.126 -17.570 13.111 1.00 0.00 H new ATOM 0 HD12 ILE A 38 9.206 -19.328 12.848 1.00 0.00 H new ATOM 0 HD13 ILE A 38 10.364 -18.539 13.945 1.00 0.00 H new TER 598 ILE A 38