USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=8 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 H2 : A 9 DPN N : A 8 THR C :(H bumps) 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -4.91! C(o=-4.9!,f=-5.9!) USER MOD Single : A 23 GLN :FLIP amide:sc= -3.04! C(o=-3.8!,f=-3!) USER MOD Single : A 26 GLN :FLIP amide:sc= -1.14! F(o=-2.2,f=-1.1!) USER MOD Single : A 27 GLN : amide:sc= 0.0385 X(o=0.038,f=0) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -130:sc= -24.7! (180deg=-28.3!) USER MOD Single : A 33 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.347) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 15.334 20.185 8.492 1.00 0.00 N ATOM 2 CA PRO A 1 14.312 20.063 7.467 1.00 0.00 C ATOM 3 C PRO A 1 12.913 20.229 8.064 1.00 0.00 C ATOM 4 O PRO A 1 12.718 20.032 9.263 1.00 0.00 O ATOM 5 CB PRO A 1 14.535 18.692 6.849 1.00 0.00 C ATOM 6 CG PRO A 1 15.368 17.913 7.854 1.00 0.00 C ATOM 7 CD PRO A 1 15.920 18.901 8.867 1.00 0.00 C ATOM 0 H2 PRO A 1 14.928 20.623 9.319 1.00 0.00 H new ATOM 0 H3 PRO A 1 16.072 20.805 8.158 1.00 0.00 H new ATOM 0 HA PRO A 1 14.382 20.843 6.709 1.00 0.00 H new ATOM 0 HB2 PRO A 1 13.586 18.191 6.656 1.00 0.00 H new ATOM 0 HB3 PRO A 1 15.052 18.774 5.893 1.00 0.00 H new ATOM 0 HG2 PRO A 1 14.759 17.157 8.350 1.00 0.00 H new ATOM 0 HG3 PRO A 1 16.180 17.388 7.351 1.00 0.00 H new ATOM 0 HD2 PRO A 1 15.643 18.622 9.884 1.00 0.00 H new ATOM 0 HD3 PRO A 1 17.009 18.937 8.832 1.00 0.00 H new ATOM 12 N PRO A 2 11.949 20.598 7.178 1.00 0.00 N ATOM 13 CA PRO A 2 10.574 20.792 7.605 1.00 0.00 C ATOM 14 C PRO A 2 9.882 19.450 7.852 1.00 0.00 C ATOM 15 O PRO A 2 10.121 18.482 7.131 1.00 0.00 O ATOM 16 CB PRO A 2 9.926 21.599 6.492 1.00 0.00 C ATOM 17 CG PRO A 2 10.825 21.429 5.277 1.00 0.00 C ATOM 18 CD PRO A 2 12.143 20.839 5.751 1.00 0.00 C ATOM 0 HA PRO A 2 10.499 21.319 8.556 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.918 21.240 6.285 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.840 22.649 6.770 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.355 20.774 4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.991 22.389 4.787 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.377 19.915 5.222 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.971 21.526 5.574 1.00 0.00 H new ATOM 23 N ILE A 3 9.038 19.435 8.873 1.00 0.00 N ATOM 24 CA ILE A 3 8.309 18.228 9.224 1.00 0.00 C ATOM 25 C ILE A 3 6.886 18.600 9.645 1.00 0.00 C ATOM 26 O ILE A 3 6.688 19.548 10.403 1.00 0.00 O ATOM 27 CB ILE A 3 9.073 17.428 10.280 1.00 0.00 C ATOM 28 CG1 ILE A 3 10.216 16.632 9.645 1.00 0.00 C ATOM 29 CG2 ILE A 3 8.127 16.533 11.082 1.00 0.00 C ATOM 30 CD1 ILE A 3 11.564 17.027 10.253 1.00 0.00 C ATOM 0 H ILE A 3 8.843 20.240 9.469 1.00 0.00 H new ATOM 0 HA ILE A 3 8.224 17.570 8.359 1.00 0.00 H new ATOM 0 HB ILE A 3 9.522 18.131 10.982 1.00 0.00 H new ATOM 0 HG12 ILE A 3 10.046 15.565 9.791 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.233 16.808 8.569 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.697 15.976 11.826 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.381 17.149 11.584 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.628 15.835 10.409 1.00 0.00 H new ATOM 0 HD11 ILE A 3 12.359 16.447 9.784 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.742 18.089 10.084 1.00 0.00 H new ATOM 0 HD13 ILE A 3 11.552 16.827 11.324 1.00 0.00 H new ATOM 41 N SER A 4 5.933 17.834 9.134 1.00 0.00 N ATOM 42 CA SER A 4 4.534 18.072 9.448 1.00 0.00 C ATOM 43 C SER A 4 4.113 19.456 8.947 1.00 0.00 C ATOM 44 O SER A 4 3.860 20.358 9.743 1.00 0.00 O ATOM 45 CB SER A 4 4.278 17.953 10.952 1.00 0.00 C ATOM 46 OG SER A 4 4.203 16.594 11.374 1.00 0.00 O ATOM 0 H SER A 4 6.102 17.049 8.505 1.00 0.00 H new ATOM 0 HA SER A 4 3.937 17.312 8.944 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.075 18.458 11.497 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.348 18.463 11.203 1.00 0.00 H new ATOM 0 HG SER A 4 4.040 16.560 12.340 1.00 0.00 H new ATOM 51 N LEU A 5 4.051 19.578 7.629 1.00 0.00 N ATOM 52 CA LEU A 5 3.665 20.836 7.012 1.00 0.00 C ATOM 53 C LEU A 5 2.297 21.262 7.547 1.00 0.00 C ATOM 54 O LEU A 5 2.182 22.280 8.229 1.00 0.00 O ATOM 55 CB LEU A 5 3.722 20.724 5.487 1.00 0.00 C ATOM 56 CG LEU A 5 4.864 19.879 4.918 1.00 0.00 C ATOM 57 CD1 LEU A 5 6.097 19.946 5.821 1.00 0.00 C ATOM 58 CD2 LEU A 5 4.410 18.438 4.673 1.00 0.00 C ATOM 0 H LEU A 5 4.261 18.827 6.972 1.00 0.00 H new ATOM 0 HA LEU A 5 4.371 21.623 7.277 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.778 20.305 5.138 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.798 21.729 5.071 1.00 0.00 H new ATOM 0 HG LEU A 5 5.149 20.295 3.952 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.894 19.337 5.394 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.433 20.980 5.901 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.843 19.569 6.812 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.240 17.859 4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.082 17.995 5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.584 18.433 3.962 1.00 0.00 H new ATOM 69 N ASP A 6 1.292 20.463 7.217 1.00 0.00 N ATOM 70 CA ASP A 6 -0.064 20.745 7.656 1.00 0.00 C ATOM 71 C ASP A 6 -0.563 19.592 8.527 1.00 0.00 C ATOM 72 O ASP A 6 -1.656 19.661 9.088 1.00 0.00 O ATOM 73 CB ASP A 6 -1.012 20.883 6.463 1.00 0.00 C ATOM 74 CG ASP A 6 -1.650 22.263 6.299 1.00 0.00 C ATOM 75 OD1 ASP A 6 -2.593 22.547 7.069 1.00 0.00 O ATOM 76 OD2 ASP A 6 -1.181 23.004 5.408 1.00 0.00 O ATOM 0 H ASP A 6 1.390 19.620 6.651 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.050 21.681 8.215 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.463 20.643 5.553 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.805 20.142 6.561 1.00 0.00 H new ATOM 80 N LEU A 7 0.259 18.557 8.613 1.00 0.00 N ATOM 81 CA LEU A 7 -0.085 17.390 9.406 1.00 0.00 C ATOM 82 C LEU A 7 -1.113 16.549 8.647 1.00 0.00 C ATOM 83 O LEU A 7 -0.904 15.356 8.426 1.00 0.00 O ATOM 84 CB LEU A 7 -0.545 17.809 10.804 1.00 0.00 C ATOM 85 CG LEU A 7 0.263 17.243 11.974 1.00 0.00 C ATOM 86 CD1 LEU A 7 -0.069 17.974 13.275 1.00 0.00 C ATOM 87 CD2 LEU A 7 0.062 15.731 12.099 1.00 0.00 C ATOM 0 H LEU A 7 1.164 18.503 8.146 1.00 0.00 H new ATOM 0 HA LEU A 7 0.792 16.761 9.559 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.518 18.897 10.863 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.585 17.508 10.928 1.00 0.00 H new ATOM 0 HG LEU A 7 1.321 17.412 11.771 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.519 17.552 14.090 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.167 19.033 13.168 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.130 17.859 13.496 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.647 15.354 12.938 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.993 15.517 12.268 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.389 15.243 11.181 1.00 0.00 H new ATOM 98 N THR A 8 -2.202 17.202 8.270 1.00 0.00 N ATOM 99 CA THR A 8 -3.263 16.528 7.539 1.00 0.00 C ATOM 100 C THR A 8 -2.778 16.120 6.148 1.00 0.00 C ATOM 101 O THR A 8 -2.983 14.984 5.723 1.00 0.00 O ATOM 102 CB THR A 8 -4.480 17.457 7.511 1.00 0.00 C ATOM 103 OG1 THR A 8 -4.891 17.532 8.874 1.00 0.00 O ATOM 104 CG2 THR A 8 -5.677 16.830 6.794 1.00 0.00 C ATOM 0 H THR A 8 -2.373 18.190 8.456 1.00 0.00 H new ATOM 0 HA THR A 8 -3.554 15.600 8.031 1.00 0.00 H new ATOM 0 HB THR A 8 -4.212 18.393 7.020 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.674 18.116 8.948 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.513 17.529 6.802 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.405 16.601 5.764 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.967 15.912 7.305 1.00 0.00 H new HETATM 112 N DPN A 9 -2.142 17.069 5.476 1.00 0.00 N HETATM 113 CA DPN A 9 -1.625 16.822 4.141 1.00 0.00 C HETATM 114 C DPN A 9 -0.588 15.698 4.154 1.00 0.00 C HETATM 115 O DPN A 9 -0.354 15.053 3.132 1.00 0.00 O HETATM 116 CB DPN A 9 -2.810 16.410 3.265 1.00 0.00 C HETATM 117 CG DPN A 9 -3.135 17.405 2.149 1.00 0.00 C HETATM 118 CD1 DPN A 9 -4.248 18.182 2.234 1.00 0.00 C HETATM 119 CD2 DPN A 9 -2.311 17.512 1.072 1.00 0.00 C HETATM 120 CE1 DPN A 9 -4.549 19.107 1.197 1.00 0.00 C HETATM 121 CE2 DPN A 9 -2.612 18.435 0.036 1.00 0.00 C HETATM 122 CZ DPN A 9 -3.724 19.212 0.121 1.00 0.00 C HETATM 0 HZ DPN A 9 -3.955 19.920 -0.675 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -1.952 18.520 -0.827 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -5.440 19.731 1.264 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -1.419 16.889 1.004 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -4.909 18.096 3.097 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -2.599 15.437 2.820 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -3.690 16.288 3.896 1.00 0.00 H new HETATM 0 HA DPN A 9 -1.138 17.720 3.759 1.00 0.00 H new ATOM 132 N HIS A 10 0.007 15.498 5.320 1.00 0.00 N ATOM 133 CA HIS A 10 1.014 14.463 5.479 1.00 0.00 C ATOM 134 C HIS A 10 0.354 13.179 5.987 1.00 0.00 C ATOM 135 O HIS A 10 1.042 12.243 6.392 1.00 0.00 O ATOM 136 CB HIS A 10 2.150 14.944 6.384 1.00 0.00 C ATOM 137 CG HIS A 10 3.504 14.959 5.715 1.00 0.00 C ATOM 138 ND1 HIS A 10 3.777 15.720 4.591 1.00 0.00 N ATOM 139 CD2 HIS A 10 4.657 14.298 6.022 1.00 0.00 C ATOM 140 CE1 HIS A 10 5.040 15.519 4.247 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.584 14.636 5.135 1.00 0.00 N ATOM 0 H HIS A 10 -0.189 16.035 6.164 1.00 0.00 H new ATOM 0 HA HIS A 10 1.467 14.240 4.513 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.919 15.949 6.736 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.198 14.301 7.263 1.00 0.00 H new ATOM 0 HD1 HIS A 10 3.118 16.331 4.110 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.792 13.615 6.848 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.550 15.974 3.411 1.00 0.00 H new ATOM 149 N LEU A 11 -0.969 13.177 5.949 1.00 0.00 N ATOM 150 CA LEU A 11 -1.729 12.024 6.400 1.00 0.00 C ATOM 151 C LEU A 11 -2.438 11.385 5.204 1.00 0.00 C ATOM 152 O LEU A 11 -2.571 10.164 5.136 1.00 0.00 O ATOM 153 CB LEU A 11 -2.675 12.417 7.537 1.00 0.00 C ATOM 154 CG LEU A 11 -4.159 12.503 7.175 1.00 0.00 C ATOM 155 CD1 LEU A 11 -4.737 11.114 6.896 1.00 0.00 C ATOM 156 CD2 LEU A 11 -4.946 13.244 8.259 1.00 0.00 C ATOM 0 H LEU A 11 -1.535 13.956 5.613 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.063 11.269 6.817 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.560 11.695 8.345 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.360 13.385 7.927 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.253 13.082 6.256 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.793 11.204 6.641 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.201 10.657 6.064 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.630 10.490 7.783 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.998 13.291 7.977 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.848 12.714 9.206 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.554 14.255 8.367 1.00 0.00 H new ATOM 167 N LEU A 12 -2.874 12.240 4.290 1.00 0.00 N ATOM 168 CA LEU A 12 -3.565 11.773 3.100 1.00 0.00 C ATOM 169 C LEU A 12 -2.651 10.824 2.323 1.00 0.00 C ATOM 170 O LEU A 12 -2.972 9.649 2.153 1.00 0.00 O ATOM 171 CB LEU A 12 -4.066 12.959 2.273 1.00 0.00 C ATOM 172 CG LEU A 12 -5.182 13.794 2.903 1.00 0.00 C ATOM 173 CD1 LEU A 12 -5.360 15.121 2.163 1.00 0.00 C ATOM 174 CD2 LEU A 12 -6.487 12.999 2.976 1.00 0.00 C ATOM 0 H LEU A 12 -2.762 13.252 4.350 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.454 11.205 3.374 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.221 13.615 2.067 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.419 12.583 1.313 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.893 14.033 3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.160 15.695 2.632 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.431 15.690 2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.616 14.925 1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.264 13.616 3.428 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.793 12.709 1.971 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.335 12.105 3.581 1.00 0.00 H new ATOM 185 N ARG A 13 -1.530 11.369 1.873 1.00 0.00 N ATOM 186 CA ARG A 13 -0.568 10.584 1.119 1.00 0.00 C ATOM 187 C ARG A 13 -0.042 9.426 1.971 1.00 0.00 C ATOM 188 O ARG A 13 0.154 8.320 1.468 1.00 0.00 O ATOM 189 CB ARG A 13 0.611 11.448 0.663 1.00 0.00 C ATOM 190 CG ARG A 13 1.775 10.578 0.184 1.00 0.00 C ATOM 191 CD ARG A 13 2.294 11.056 -1.174 1.00 0.00 C ATOM 192 NE ARG A 13 3.214 10.049 -1.747 1.00 0.00 N ATOM 193 CZ ARG A 13 3.996 10.267 -2.813 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.975 11.457 -3.428 1.00 0.00 N ATOM 195 NH2 ARG A 13 4.800 9.295 -3.263 1.00 0.00 N ATOM 0 H ARG A 13 -1.267 12.344 2.016 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.078 10.190 0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.292 12.110 -0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.941 12.083 1.485 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.582 10.608 0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.451 9.540 0.109 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.458 11.225 -1.853 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.810 12.009 -1.060 1.00 0.00 H new ATOM 0 HE ARG A 13 3.256 9.132 -1.303 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.363 12.198 -3.085 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.571 11.622 -4.239 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.817 8.389 -2.794 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.395 9.460 -4.074 1.00 0.00 H new ATOM 206 N GLU A 14 0.171 9.719 3.245 1.00 0.00 N ATOM 207 CA GLU A 14 0.669 8.716 4.171 1.00 0.00 C ATOM 208 C GLU A 14 -0.339 7.574 4.308 1.00 0.00 C ATOM 209 O GLU A 14 0.027 6.403 4.214 1.00 0.00 O ATOM 210 CB GLU A 14 0.984 9.337 5.533 1.00 0.00 C ATOM 211 CG GLU A 14 2.281 10.147 5.480 1.00 0.00 C ATOM 212 CD GLU A 14 3.459 9.269 5.052 1.00 0.00 C ATOM 213 OE1 GLU A 14 3.644 9.130 3.823 1.00 0.00 O ATOM 214 OE2 GLU A 14 4.146 8.759 5.962 1.00 0.00 O ATOM 0 H GLU A 14 0.008 10.637 3.658 1.00 0.00 H new ATOM 0 HA GLU A 14 1.597 8.308 3.771 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.161 9.982 5.842 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.072 8.551 6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.168 10.976 4.781 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.483 10.581 6.459 1.00 0.00 H new ATOM 219 N VAL A 15 -1.590 7.953 4.529 1.00 0.00 N ATOM 220 CA VAL A 15 -2.652 6.974 4.681 1.00 0.00 C ATOM 221 C VAL A 15 -2.957 6.345 3.321 1.00 0.00 C ATOM 222 O VAL A 15 -2.824 5.134 3.149 1.00 0.00 O ATOM 223 CB VAL A 15 -3.876 7.627 5.326 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.124 6.765 5.130 1.00 0.00 C ATOM 225 CG2 VAL A 15 -3.631 7.908 6.810 1.00 0.00 C ATOM 0 H VAL A 15 -1.891 8.925 4.606 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.339 6.171 5.348 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.047 8.582 4.829 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.980 7.252 5.598 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.316 6.640 4.064 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.967 5.788 5.588 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.517 8.372 7.244 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.422 6.972 7.328 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.780 8.580 6.917 1.00 0.00 H new ATOM 235 N LEU A 16 -3.362 7.195 2.388 1.00 0.00 N ATOM 236 CA LEU A 16 -3.687 6.736 1.048 1.00 0.00 C ATOM 237 C LEU A 16 -2.679 5.668 0.620 1.00 0.00 C ATOM 238 O LEU A 16 -3.044 4.692 -0.034 1.00 0.00 O ATOM 239 CB LEU A 16 -3.774 7.921 0.083 1.00 0.00 C ATOM 240 CG LEU A 16 -5.032 8.785 0.193 1.00 0.00 C ATOM 241 CD1 LEU A 16 -4.843 10.122 -0.526 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.263 8.030 -0.315 1.00 0.00 C ATOM 0 H LEU A 16 -3.472 8.198 2.534 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.672 6.269 1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.904 8.559 0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.707 7.540 -0.936 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.203 9.007 1.246 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.752 10.717 -0.433 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.008 10.661 -0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.634 9.942 -1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.143 8.667 -0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.117 7.758 -1.360 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.407 7.127 0.279 1.00 0.00 H new ATOM 253 N GLU A 17 -1.431 5.888 1.008 1.00 0.00 N ATOM 254 CA GLU A 17 -0.369 4.955 0.672 1.00 0.00 C ATOM 255 C GLU A 17 -0.655 3.582 1.284 1.00 0.00 C ATOM 256 O GLU A 17 -0.721 2.583 0.570 1.00 0.00 O ATOM 257 CB GLU A 17 0.991 5.487 1.130 1.00 0.00 C ATOM 258 CG GLU A 17 1.794 6.031 -0.054 1.00 0.00 C ATOM 259 CD GLU A 17 3.279 5.695 0.090 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.625 4.525 -0.183 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.035 6.615 0.470 1.00 0.00 O ATOM 0 H GLU A 17 -1.132 6.698 1.551 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.335 4.847 -0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.847 6.275 1.869 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.551 4.690 1.619 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.410 5.609 -0.983 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.667 7.112 -0.119 1.00 0.00 H new HETATM 266 N NLE A 18 -0.817 3.578 2.599 1.00 0.00 N HETATM 267 CA NLE A 18 -1.095 2.343 3.314 1.00 0.00 C HETATM 268 C NLE A 18 -2.583 1.998 3.254 1.00 0.00 C HETATM 269 O NLE A 18 -3.407 2.845 2.909 1.00 0.00 O HETATM 270 CB NLE A 18 -0.653 2.484 4.782 1.00 0.00 C HETATM 271 CG NLE A 18 -1.443 3.626 5.444 1.00 0.00 C HETATM 272 CD NLE A 18 -2.859 3.133 5.791 1.00 0.00 C HETATM 273 CE NLE A 18 -3.147 3.411 7.277 1.00 0.00 C HETATM 0 HG3 NLE A 18 -0.932 3.962 6.346 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -1.499 4.482 4.772 1.00 0.00 H new HETATM 0 HE3 NLE A 18 -2.418 2.886 7.893 1.00 0.00 H new HETATM 0 HE2 NLE A 18 -3.078 4.482 7.467 1.00 0.00 H new HETATM 0 HE1 NLE A 18 -4.150 3.062 7.525 1.00 0.00 H new HETATM 0 HD3 NLE A 18 -3.595 3.638 5.166 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -2.945 2.066 5.586 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -0.825 1.550 5.317 1.00 0.00 H new HETATM 0 HB2 NLE A 18 0.416 2.689 4.834 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.537 1.537 2.838 1.00 0.00 H new ATOM 285 N ALA A 19 -2.884 0.754 3.595 1.00 0.00 N ATOM 286 CA ALA A 19 -4.260 0.287 3.584 1.00 0.00 C ATOM 287 C ALA A 19 -4.590 -0.281 2.202 1.00 0.00 C ATOM 288 O ALA A 19 -5.440 -1.161 2.076 1.00 0.00 O ATOM 289 CB ALA A 19 -5.191 1.434 3.981 1.00 0.00 C ATOM 0 H ALA A 19 -2.199 0.055 3.881 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.400 -0.513 4.311 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.223 1.084 3.973 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.934 1.782 4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.080 2.254 3.272 1.00 0.00 H new ATOM 295 N ARG A 20 -3.902 0.246 1.201 1.00 0.00 N ATOM 296 CA ARG A 20 -4.112 -0.198 -0.167 1.00 0.00 C ATOM 297 C ARG A 20 -3.150 -1.338 -0.509 1.00 0.00 C ATOM 298 O ARG A 20 -3.505 -2.254 -1.247 1.00 0.00 O ATOM 299 CB ARG A 20 -3.903 0.950 -1.157 1.00 0.00 C ATOM 300 CG ARG A 20 -4.358 2.282 -0.555 1.00 0.00 C ATOM 301 CD ARG A 20 -5.796 2.188 -0.040 1.00 0.00 C ATOM 302 NE ARG A 20 -6.746 2.476 -1.136 1.00 0.00 N ATOM 303 CZ ARG A 20 -8.077 2.383 -1.020 1.00 0.00 C ATOM 304 NH1 ARG A 20 -8.624 2.008 0.145 1.00 0.00 N ATOM 305 NH2 ARG A 20 -8.864 2.665 -2.068 1.00 0.00 N ATOM 0 H ARG A 20 -3.198 0.976 1.309 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.141 -0.549 -0.247 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.850 1.011 -1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.460 0.751 -2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.693 2.562 0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.288 3.068 -1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.983 1.192 0.362 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.945 2.894 0.777 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.364 2.764 -2.037 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.026 1.793 0.943 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.638 1.937 0.233 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.449 2.951 -2.955 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.878 2.594 -1.978 1.00 0.00 H new ATOM 316 N ALA A 21 -1.950 -1.243 0.045 1.00 0.00 N ATOM 317 CA ALA A 21 -0.933 -2.254 -0.192 1.00 0.00 C ATOM 318 C ALA A 21 -1.348 -3.557 0.495 1.00 0.00 C ATOM 319 O ALA A 21 -1.090 -4.644 -0.021 1.00 0.00 O ATOM 320 CB ALA A 21 0.422 -1.741 0.299 1.00 0.00 C ATOM 0 H ALA A 21 -1.659 -0.481 0.658 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.836 -2.459 -1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.184 -2.499 0.121 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.683 -0.830 -0.240 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.365 -1.527 1.366 1.00 0.00 H new ATOM 326 N GLU A 22 -1.984 -3.405 1.647 1.00 0.00 N ATOM 327 CA GLU A 22 -2.436 -4.556 2.410 1.00 0.00 C ATOM 328 C GLU A 22 -3.624 -5.222 1.711 1.00 0.00 C ATOM 329 O GLU A 22 -3.948 -6.375 1.993 1.00 0.00 O ATOM 330 CB GLU A 22 -2.796 -4.159 3.842 1.00 0.00 C ATOM 331 CG GLU A 22 -3.547 -5.286 4.553 1.00 0.00 C ATOM 332 CD GLU A 22 -3.309 -5.237 6.063 1.00 0.00 C ATOM 333 OE1 GLU A 22 -4.017 -4.448 6.724 1.00 0.00 O ATOM 334 OE2 GLU A 22 -2.423 -5.991 6.523 1.00 0.00 O ATOM 0 H GLU A 22 -2.197 -2.502 2.071 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.619 -5.275 2.463 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.888 -3.917 4.395 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.411 -3.259 3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.614 -5.203 4.347 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.220 -6.249 4.161 1.00 0.00 H new ATOM 339 N GLN A 23 -4.241 -4.468 0.814 1.00 0.00 N ATOM 340 CA GLN A 23 -5.385 -4.970 0.073 1.00 0.00 C ATOM 341 C GLN A 23 -4.933 -5.570 -1.259 1.00 0.00 C ATOM 342 O GLN A 23 -5.673 -5.537 -2.242 1.00 0.00 O ATOM 343 CB GLN A 23 -6.423 -3.867 -0.147 1.00 0.00 C ATOM 344 CG GLN A 23 -7.512 -3.918 0.927 1.00 0.00 C ATOM 345 CD GLN A 23 -7.598 -2.591 1.684 1.00 0.00 C ATOM 346 OE1 GLN A 23 -7.616 -1.519 0.896 1.00 0.00 O flip ATOM 347 NE2 GLN A 23 -7.647 -2.543 2.902 1.00 0.00 N flip ATOM 0 H GLN A 23 -3.970 -3.512 0.583 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.857 -5.756 0.662 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.934 -2.893 -0.128 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.874 -3.978 -1.133 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.474 -4.140 0.465 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.300 -4.727 1.626 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.629 -3.405 3.447 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.706 -1.641 3.375 1.00 0.00 H new ATOM 354 N LEU A 24 -3.722 -6.106 -1.249 1.00 0.00 N ATOM 355 CA LEU A 24 -3.162 -6.713 -2.446 1.00 0.00 C ATOM 356 C LEU A 24 -1.673 -6.981 -2.227 1.00 0.00 C ATOM 357 O LEU A 24 -0.856 -6.733 -3.113 1.00 0.00 O ATOM 358 CB LEU A 24 -3.457 -5.849 -3.674 1.00 0.00 C ATOM 359 CG LEU A 24 -3.329 -4.337 -3.477 1.00 0.00 C ATOM 360 CD1 LEU A 24 -1.971 -3.834 -3.973 1.00 0.00 C ATOM 361 CD2 LEU A 24 -4.491 -3.596 -4.140 1.00 0.00 C ATOM 0 H LEU A 24 -3.112 -6.133 -0.432 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.635 -7.676 -2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.782 -6.149 -4.475 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.470 -6.067 -4.012 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.382 -4.126 -2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.905 -2.757 -3.822 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.175 -4.328 -3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.865 -4.059 -5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.375 -2.523 -3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.496 -3.809 -5.209 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.432 -3.927 -3.700 1.00 0.00 H new ATOM 372 N ALA A 25 -1.362 -7.485 -1.042 1.00 0.00 N ATOM 373 CA ALA A 25 0.016 -7.790 -0.695 1.00 0.00 C ATOM 374 C ALA A 25 0.081 -8.247 0.764 1.00 0.00 C ATOM 375 O ALA A 25 0.994 -7.867 1.496 1.00 0.00 O ATOM 376 CB ALA A 25 0.893 -6.566 -0.963 1.00 0.00 C ATOM 0 H ALA A 25 -2.041 -7.690 -0.309 1.00 0.00 H new ATOM 0 HA ALA A 25 0.396 -8.604 -1.312 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.926 -6.795 -0.703 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.835 -6.301 -2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.544 -5.729 -0.359 1.00 0.00 H new ATOM 382 N GLN A 26 -0.899 -9.054 1.143 1.00 0.00 N ATOM 383 CA GLN A 26 -0.964 -9.566 2.501 1.00 0.00 C ATOM 384 C GLN A 26 -1.738 -10.885 2.534 1.00 0.00 C ATOM 385 O GLN A 26 -1.208 -11.909 2.965 1.00 0.00 O ATOM 386 CB GLN A 26 -1.591 -8.538 3.445 1.00 0.00 C ATOM 387 CG GLN A 26 -0.594 -7.430 3.789 1.00 0.00 C ATOM 388 CD GLN A 26 0.705 -8.015 4.349 1.00 0.00 C ATOM 389 OE1 GLN A 26 0.553 -8.673 5.495 1.00 0.00 O flip ATOM 390 NE2 GLN A 26 1.774 -7.879 3.776 1.00 0.00 N flip ATOM 0 H GLN A 26 -1.655 -9.366 0.533 1.00 0.00 H new ATOM 0 HA GLN A 26 0.052 -9.755 2.847 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.476 -8.104 2.980 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.921 -9.032 4.359 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.377 -6.841 2.898 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.036 -6.752 4.519 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.820 -7.361 2.898 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.621 -8.283 4.175 1.00 0.00 H new ATOM 397 N GLN A 27 -2.978 -10.818 2.075 1.00 0.00 N ATOM 398 CA GLN A 27 -3.831 -11.995 2.047 1.00 0.00 C ATOM 399 C GLN A 27 -3.496 -12.864 0.833 1.00 0.00 C ATOM 400 O GLN A 27 -4.125 -13.897 0.612 1.00 0.00 O ATOM 401 CB GLN A 27 -5.309 -11.601 2.049 1.00 0.00 C ATOM 402 CG GLN A 27 -6.132 -12.566 2.906 1.00 0.00 C ATOM 403 CD GLN A 27 -7.301 -13.148 2.106 1.00 0.00 C ATOM 404 OE1 GLN A 27 -8.393 -12.607 2.073 1.00 0.00 O ATOM 405 NE2 GLN A 27 -7.009 -14.278 1.467 1.00 0.00 N ATOM 0 H GLN A 27 -3.414 -9.967 1.719 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.644 -12.578 2.949 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.418 -10.586 2.431 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.690 -11.600 1.028 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.494 -13.374 3.265 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.512 -12.045 3.785 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.073 -14.677 1.538 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.721 -14.745 0.906 1.00 0.00 H new ATOM 412 N GLU A 28 -2.506 -12.412 0.076 1.00 0.00 N ATOM 413 CA GLU A 28 -2.081 -13.135 -1.110 1.00 0.00 C ATOM 414 C GLU A 28 -0.672 -13.699 -0.911 1.00 0.00 C ATOM 415 O GLU A 28 -0.292 -14.671 -1.562 1.00 0.00 O ATOM 416 CB GLU A 28 -2.143 -12.241 -2.349 1.00 0.00 C ATOM 417 CG GLU A 28 -2.769 -12.984 -3.531 1.00 0.00 C ATOM 418 CD GLU A 28 -2.128 -14.362 -3.714 1.00 0.00 C ATOM 419 OE1 GLU A 28 -1.181 -14.505 -4.500 1.00 0.00 O ATOM 0 H GLU A 28 -1.986 -11.554 0.262 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.766 -13.968 -1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.725 -11.347 -2.128 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.139 -11.910 -2.614 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.841 -13.096 -3.368 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.645 -12.397 -4.441 1.00 0.00 H new ATOM 426 N HIS A 29 0.061 -13.066 -0.008 1.00 0.00 N ATOM 427 CA HIS A 29 1.420 -13.492 0.285 1.00 0.00 C ATOM 428 C HIS A 29 1.402 -14.524 1.415 1.00 0.00 C ATOM 429 O HIS A 29 2.427 -14.776 2.046 1.00 0.00 O ATOM 430 CB HIS A 29 2.312 -12.289 0.596 1.00 0.00 C ATOM 431 CG HIS A 29 2.903 -11.629 -0.628 1.00 0.00 C ATOM 432 ND1 HIS A 29 2.209 -10.706 -1.390 1.00 0.00 N ATOM 433 CD2 HIS A 29 4.128 -11.769 -1.211 1.00 0.00 C ATOM 434 CE1 HIS A 29 2.991 -10.315 -2.386 1.00 0.00 C ATOM 435 NE2 HIS A 29 4.178 -10.974 -2.274 1.00 0.00 N ATOM 0 H HIS A 29 -0.259 -12.261 0.531 1.00 0.00 H new ATOM 0 HA HIS A 29 1.851 -13.973 -0.593 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.730 -11.551 1.148 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.123 -12.610 1.250 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.922 -12.416 -0.867 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.732 -9.599 -3.152 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.975 -10.873 -2.903 1.00 0.00 H new ATOM 443 N SER A 30 0.225 -15.093 1.633 1.00 0.00 N ATOM 444 CA SER A 30 0.060 -16.093 2.675 1.00 0.00 C ATOM 445 C SER A 30 -1.258 -16.843 2.476 1.00 0.00 C ATOM 446 O SER A 30 -1.869 -17.298 3.442 1.00 0.00 O ATOM 447 CB SER A 30 0.102 -15.452 4.064 1.00 0.00 C ATOM 448 OG SER A 30 1.270 -15.826 4.790 1.00 0.00 O ATOM 0 H SER A 30 -0.623 -14.881 1.107 1.00 0.00 H new ATOM 0 HA SER A 30 0.887 -16.800 2.605 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.070 -14.367 3.964 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.784 -15.747 4.626 1.00 0.00 H new ATOM 0 HG SER A 30 1.260 -15.395 5.670 1.00 0.00 H new ATOM 453 N LYS A 31 -1.658 -16.950 1.217 1.00 0.00 N ATOM 454 CA LYS A 31 -2.892 -17.637 0.879 1.00 0.00 C ATOM 455 C LYS A 31 -2.562 -18.926 0.123 1.00 0.00 C ATOM 456 O LYS A 31 -3.204 -19.954 0.332 1.00 0.00 O ATOM 457 CB LYS A 31 -3.835 -16.702 0.119 1.00 0.00 C ATOM 458 CG LYS A 31 -4.827 -17.498 -0.732 1.00 0.00 C ATOM 459 CD LYS A 31 -4.424 -17.477 -2.207 1.00 0.00 C ATOM 460 CE LYS A 31 -4.231 -16.043 -2.703 1.00 0.00 C ATOM 461 NZ LYS A 31 -2.800 -15.774 -2.968 1.00 0.00 N ATOM 0 H LYS A 31 -1.148 -16.572 0.419 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.428 -17.926 1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -4.378 -16.074 0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.255 -16.035 -0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.871 -18.528 -0.378 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -5.827 -17.079 -0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.501 -18.040 -2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.190 -17.972 -2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.811 -15.885 -3.612 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.607 -15.341 -1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.520 -14.890 -2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.225 -16.559 -2.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.648 -15.684 -3.993 1.00 0.00 H new ATOM 473 N ARG A 32 -1.562 -18.829 -0.739 1.00 0.00 N ATOM 474 CA ARG A 32 -1.139 -19.974 -1.528 1.00 0.00 C ATOM 475 C ARG A 32 -1.176 -21.246 -0.678 1.00 0.00 C ATOM 476 O ARG A 32 -1.820 -22.226 -1.049 1.00 0.00 O ATOM 477 CB ARG A 32 0.276 -19.775 -2.074 1.00 0.00 C ATOM 478 CG ARG A 32 0.319 -18.621 -3.078 1.00 0.00 C ATOM 479 CD ARG A 32 -0.107 -19.091 -4.471 1.00 0.00 C ATOM 480 NE ARG A 32 0.444 -18.184 -5.502 1.00 0.00 N ATOM 481 CZ ARG A 32 0.236 -18.328 -6.818 1.00 0.00 C ATOM 482 NH1 ARG A 32 -0.513 -19.342 -7.270 1.00 0.00 N ATOM 483 NH2 ARG A 32 0.776 -17.456 -7.680 1.00 0.00 N ATOM 0 H ARG A 32 -1.031 -17.975 -0.909 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.829 -20.072 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.962 -19.572 -1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.617 -20.692 -2.554 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.339 -17.819 -2.744 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.327 -18.209 -3.122 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.245 -20.108 -4.644 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.195 -19.114 -4.539 1.00 0.00 H new ATOM 0 HE ARG A 32 1.018 -17.400 -5.192 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.925 -20.004 -6.613 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.672 -19.452 -8.272 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.345 -16.683 -7.334 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.618 -17.565 -8.682 1.00 0.00 H new ATOM 494 N LYS A 33 -0.477 -21.189 0.446 1.00 0.00 N ATOM 495 CA LYS A 33 -0.422 -22.324 1.352 1.00 0.00 C ATOM 496 C LYS A 33 0.292 -23.488 0.660 1.00 0.00 C ATOM 497 O LYS A 33 -0.274 -24.571 0.519 1.00 0.00 O ATOM 498 CB LYS A 33 -1.823 -22.675 1.856 1.00 0.00 C ATOM 499 CG LYS A 33 -2.125 -21.961 3.176 1.00 0.00 C ATOM 500 CD LYS A 33 -3.609 -21.607 3.281 1.00 0.00 C ATOM 501 CE LYS A 33 -4.113 -21.771 4.716 1.00 0.00 C ATOM 502 NZ LYS A 33 -5.029 -22.928 4.815 1.00 0.00 N ATOM 0 H LYS A 33 0.056 -20.374 0.750 1.00 0.00 H new ATOM 0 HA LYS A 33 0.158 -22.075 2.240 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.564 -22.393 1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.904 -23.753 1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.840 -22.599 4.012 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.525 -21.054 3.248 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.765 -20.580 2.952 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.187 -22.246 2.614 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.268 -21.910 5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.628 -20.864 5.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.147 -23.193 5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.954 -22.674 4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.631 -23.732 4.289 1.00 0.00 H new ATOM 512 N LEU A 34 1.524 -23.224 0.250 1.00 0.00 N ATOM 513 CA LEU A 34 2.321 -24.236 -0.423 1.00 0.00 C ATOM 514 C LEU A 34 2.944 -25.166 0.620 1.00 0.00 C ATOM 515 O LEU A 34 2.679 -26.366 0.625 1.00 0.00 O ATOM 516 CB LEU A 34 3.344 -23.582 -1.353 1.00 0.00 C ATOM 517 CG LEU A 34 3.429 -24.157 -2.768 1.00 0.00 C ATOM 518 CD1 LEU A 34 2.625 -23.308 -3.754 1.00 0.00 C ATOM 519 CD2 LEU A 34 4.886 -24.320 -3.207 1.00 0.00 C ATOM 0 H LEU A 34 1.990 -22.325 0.371 1.00 0.00 H new ATOM 0 HA LEU A 34 1.691 -24.852 -1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.111 -22.520 -1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.328 -23.661 -0.891 1.00 0.00 H new ATOM 0 HG LEU A 34 2.982 -25.151 -2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.702 -23.739 -4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.579 -23.287 -3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.020 -22.292 -3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.918 -24.730 -4.216 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.381 -23.349 -3.194 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.398 -24.997 -2.523 1.00 0.00 H new HETATM 530 N NLE A 35 3.760 -24.573 1.481 1.00 0.00 N HETATM 531 CA NLE A 35 4.422 -25.334 2.527 1.00 0.00 C HETATM 532 C NLE A 35 4.424 -24.562 3.847 1.00 0.00 C HETATM 533 O NLE A 35 5.476 -24.372 4.458 1.00 0.00 O HETATM 534 CB NLE A 35 5.870 -25.642 2.106 1.00 0.00 C HETATM 535 CG NLE A 35 6.280 -27.020 2.656 1.00 0.00 C HETATM 536 CD NLE A 35 7.728 -26.954 3.173 1.00 0.00 C HETATM 537 CE NLE A 35 8.697 -27.230 2.011 1.00 0.00 C HETATM 0 HG3 NLE A 35 5.608 -27.317 3.461 1.00 0.00 H new HETATM 0 HG2 NLE A 35 6.195 -27.775 1.875 1.00 0.00 H new HETATM 0 HE3 NLE A 35 8.501 -28.221 1.602 1.00 0.00 H new HETATM 0 HE2 NLE A 35 8.554 -26.481 1.232 1.00 0.00 H new HETATM 0 HE1 NLE A 35 9.724 -27.184 2.375 1.00 0.00 H new HETATM 0 HD3 NLE A 35 7.928 -25.973 3.603 1.00 0.00 H new HETATM 0 HD2 NLE A 35 7.876 -27.686 3.967 1.00 0.00 H new HETATM 0 HB3 NLE A 35 5.954 -25.632 1.019 1.00 0.00 H new HETATM 0 HB2 NLE A 35 6.542 -24.872 2.485 1.00 0.00 H new HETATM 0 HA NLE A 35 3.875 -26.265 2.673 1.00 0.00 H new HETATM 0 H NLE A 35 3.375 -23.651 1.687 1.00 0.00 H new ATOM 549 N GLU A 36 3.236 -24.137 4.249 1.00 0.00 N ATOM 550 CA GLU A 36 3.088 -23.390 5.487 1.00 0.00 C ATOM 551 C GLU A 36 2.547 -24.298 6.594 1.00 0.00 C ATOM 552 O GLU A 36 3.178 -24.454 7.638 1.00 0.00 O ATOM 553 CB GLU A 36 2.184 -22.172 5.287 1.00 0.00 C ATOM 554 CG GLU A 36 2.769 -20.937 5.975 1.00 0.00 C ATOM 555 CD GLU A 36 2.034 -20.638 7.284 1.00 0.00 C ATOM 556 OE1 GLU A 36 0.786 -20.697 7.260 1.00 0.00 O ATOM 557 OE2 GLU A 36 2.737 -20.359 8.279 1.00 0.00 O ATOM 0 H GLU A 36 2.367 -24.295 3.740 1.00 0.00 H new ATOM 0 HA GLU A 36 4.070 -23.027 5.789 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.062 -21.976 4.222 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.192 -22.381 5.688 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.828 -21.096 6.177 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.697 -20.077 5.309 1.00 0.00 H new ATOM 562 N ILE A 37 1.384 -24.874 6.328 1.00 0.00 N ATOM 563 CA ILE A 37 0.751 -25.762 7.288 1.00 0.00 C ATOM 564 C ILE A 37 1.814 -26.658 7.924 1.00 0.00 C ATOM 565 O ILE A 37 2.863 -26.902 7.330 1.00 0.00 O ATOM 566 CB ILE A 37 -0.392 -26.536 6.628 1.00 0.00 C ATOM 567 CG1 ILE A 37 -1.660 -25.683 6.550 1.00 0.00 C ATOM 568 CG2 ILE A 37 -0.640 -27.865 7.346 1.00 0.00 C ATOM 569 CD1 ILE A 37 -1.953 -25.266 5.108 1.00 0.00 C ATOM 0 H ILE A 37 0.863 -24.743 5.461 1.00 0.00 H new ATOM 0 HA ILE A 37 0.293 -25.189 8.094 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.099 -26.771 5.605 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.505 -26.244 6.949 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.544 -24.796 7.172 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.457 -28.396 6.857 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.263 -28.474 7.306 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.903 -27.673 8.386 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.859 -24.661 5.081 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.117 -24.684 4.720 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.092 -26.155 4.493 1.00 0.00 H new ATOM 580 N ILE A 38 1.507 -27.126 9.125 1.00 0.00 N ATOM 581 CA ILE A 38 2.423 -27.991 9.849 1.00 0.00 C ATOM 582 C ILE A 38 1.972 -29.444 9.699 1.00 0.00 C ATOM 583 O ILE A 38 0.778 -29.721 9.593 1.00 0.00 O ATOM 584 CB ILE A 38 2.554 -27.535 11.303 1.00 0.00 C ATOM 585 CG1 ILE A 38 2.971 -26.064 11.382 1.00 0.00 C ATOM 586 CG2 ILE A 38 3.510 -28.444 12.079 1.00 0.00 C ATOM 587 CD1 ILE A 38 4.364 -25.857 10.785 1.00 0.00 C ATOM 0 H ILE A 38 0.636 -26.922 9.615 1.00 0.00 H new ATOM 0 HA ILE A 38 3.425 -27.923 9.426 1.00 0.00 H new ATOM 0 HB ILE A 38 1.575 -27.618 11.776 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.247 -25.448 10.848 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.964 -25.736 12.421 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.585 -28.098 13.110 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.131 -29.466 12.066 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.496 -28.417 11.614 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.636 -24.804 10.853 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.089 -26.456 11.336 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.361 -26.164 9.739 1.00 0.00 H new TER 598 ILE A 38