USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 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 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ -124:sc= -0.07 (180deg=-1.96!) USER MOD Single : A 4 LYS NZ :NH3+ -161:sc=-0.00239 (180deg=-0.145) USER MOD Single : A 9 GLN : amide:sc= 0.00679 X(o=0.0068,f=-0.33) USER MOD Single : A 12 GLN : amide:sc= -0.0186 X(o=-0.019,f=-0.14) USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00601 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.424 X(o=-0.42,f=-0.083) USER MOD Single : A 28 MET CE :methyl 166:sc= 0 (180deg=-0.291) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 11.762 2.281 -7.835 1.00 0.00 C HETATM 2 O1 SIN A 0 11.220 1.671 -8.741 1.00 0.00 O HETATM 3 O2 SIN A 0 12.477 1.761 -6.995 1.00 0.00 O HETATM 4 C2 SIN A 0 11.573 3.799 -7.776 1.00 0.00 C HETATM 5 C3 SIN A 0 10.703 4.160 -6.570 1.00 0.00 C HETATM 6 C4 SIN A 0 11.461 5.132 -5.662 1.00 0.00 C HETATM 7 O3 SIN A 0 11.059 6.263 -5.476 1.00 0.00 O HETATM 0 H32 SIN A 0 9.769 4.612 -6.905 1.00 0.00 H new HETATM 0 H31 SIN A 0 10.440 3.259 -6.016 1.00 0.00 H new HETATM 0 H22 SIN A 0 12.541 4.294 -7.700 1.00 0.00 H new HETATM 0 H21 SIN A 0 11.105 4.154 -8.694 1.00 0.00 H new ATOM 12 N ASP A 1 12.608 4.736 -5.181 1.00 0.00 N ATOM 13 CA ASP A 1 12.639 3.730 -4.085 1.00 0.00 C ATOM 14 C ASP A 1 12.460 4.430 -2.736 1.00 0.00 C ATOM 15 O ASP A 1 11.914 3.872 -1.804 1.00 0.00 O ATOM 16 CB ASP A 1 13.984 3.000 -4.104 1.00 0.00 C ATOM 17 CG ASP A 1 13.748 1.501 -4.294 1.00 0.00 C ATOM 18 OD1 ASP A 1 12.989 0.938 -3.522 1.00 0.00 O ATOM 19 OD2 ASP A 1 14.329 0.941 -5.209 1.00 0.00 O ATOM 0 H3 ASP A 1 11.867 4.481 -5.865 1.00 0.00 H new ATOM 0 HA ASP A 1 11.830 3.014 -4.230 1.00 0.00 H new ATOM 0 HB2 ASP A 1 14.608 3.386 -4.910 1.00 0.00 H new ATOM 0 HB3 ASP A 1 14.520 3.179 -3.172 1.00 0.00 H new ATOM 24 N TRP A 2 12.923 5.644 -2.621 1.00 0.00 N ATOM 25 CA TRP A 2 12.788 6.377 -1.334 1.00 0.00 C ATOM 26 C TRP A 2 11.341 6.316 -0.847 1.00 0.00 C ATOM 27 O TRP A 2 11.074 6.179 0.330 1.00 0.00 O ATOM 28 CB TRP A 2 13.182 7.844 -1.538 1.00 0.00 C ATOM 29 CG TRP A 2 12.069 8.524 -2.259 1.00 0.00 C ATOM 30 CD1 TRP A 2 11.803 8.369 -3.566 1.00 0.00 C ATOM 31 CD2 TRP A 2 11.049 9.417 -1.730 1.00 0.00 C ATOM 32 NE1 TRP A 2 10.682 9.115 -3.887 1.00 0.00 N ATOM 33 CE2 TRP A 2 10.183 9.782 -2.783 1.00 0.00 C ATOM 34 CE3 TRP A 2 10.798 9.943 -0.451 1.00 0.00 C ATOM 35 CZ2 TRP A 2 9.102 10.638 -2.570 1.00 0.00 C ATOM 36 CZ3 TRP A 2 9.713 10.806 -0.234 1.00 0.00 C ATOM 37 CH2 TRP A 2 8.866 11.152 -1.292 1.00 0.00 C ATOM 0 H TRP A 2 13.390 6.160 -3.366 1.00 0.00 H new ATOM 0 HA TRP A 2 13.441 5.915 -0.594 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.365 8.326 -0.578 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.106 7.914 -2.111 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.371 7.761 -4.255 1.00 0.00 H new ATOM 0 HE1 TRP A 2 10.275 9.166 -4.821 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.446 9.681 0.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.450 10.902 -3.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.531 11.204 0.753 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.031 11.815 -1.122 1.00 0.00 H new ATOM 48 N LEU A 3 10.406 6.445 -1.744 1.00 0.00 N ATOM 49 CA LEU A 3 8.981 6.421 -1.331 1.00 0.00 C ATOM 50 C LEU A 3 8.673 5.082 -0.673 1.00 0.00 C ATOM 51 O LEU A 3 7.938 5.011 0.291 1.00 0.00 O ATOM 52 CB LEU A 3 8.083 6.621 -2.551 1.00 0.00 C ATOM 53 CG LEU A 3 7.493 8.029 -2.507 1.00 0.00 C ATOM 54 CD1 LEU A 3 7.532 8.647 -3.905 1.00 0.00 C ATOM 55 CD2 LEU A 3 6.046 7.961 -2.015 1.00 0.00 C ATOM 0 H LEU A 3 10.568 6.566 -2.744 1.00 0.00 H new ATOM 0 HA LEU A 3 8.793 7.227 -0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.656 6.481 -3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.285 5.878 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 3 8.079 8.646 -1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.110 9.652 -3.871 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.564 8.698 -4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.949 8.032 -4.591 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.625 8.966 -1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.459 7.343 -2.694 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.021 7.526 -1.016 1.00 0.00 H new ATOM 67 N LYS A 4 9.239 4.018 -1.173 1.00 0.00 N ATOM 68 CA LYS A 4 8.984 2.691 -0.554 1.00 0.00 C ATOM 69 C LYS A 4 9.122 2.840 0.959 1.00 0.00 C ATOM 70 O LYS A 4 8.435 2.194 1.726 1.00 0.00 O ATOM 71 CB LYS A 4 10.008 1.678 -1.068 1.00 0.00 C ATOM 72 CG LYS A 4 9.277 0.456 -1.627 1.00 0.00 C ATOM 73 CD LYS A 4 9.624 0.286 -3.107 1.00 0.00 C ATOM 74 CE LYS A 4 9.634 -1.203 -3.458 1.00 0.00 C ATOM 75 NZ LYS A 4 10.880 -1.827 -2.931 1.00 0.00 N ATOM 0 H LYS A 4 9.864 4.012 -1.979 1.00 0.00 H new ATOM 0 HA LYS A 4 7.985 2.339 -0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.627 2.131 -1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.676 1.378 -0.261 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.562 -0.437 -1.071 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.200 0.577 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.897 0.812 -3.725 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.599 0.727 -3.317 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.760 -1.694 -3.031 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.578 -1.334 -4.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.053 -2.726 -3.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.683 -1.186 -3.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.775 -2.005 -1.912 1.00 0.00 H new ATOM 89 N ALA A 5 10.004 3.701 1.392 1.00 0.00 N ATOM 90 CA ALA A 5 10.187 3.911 2.854 1.00 0.00 C ATOM 91 C ALA A 5 8.949 4.610 3.431 1.00 0.00 C ATOM 92 O ALA A 5 8.446 4.238 4.473 1.00 0.00 O ATOM 93 CB ALA A 5 11.423 4.783 3.089 1.00 0.00 C ATOM 0 H ALA A 5 10.605 4.268 0.794 1.00 0.00 H new ATOM 0 HA ALA A 5 10.320 2.948 3.347 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.560 4.939 4.159 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.302 4.286 2.679 1.00 0.00 H new ATOM 0 HB3 ALA A 5 11.288 5.746 2.596 1.00 0.00 H new ATOM 99 N ARG A 6 8.455 5.621 2.764 1.00 0.00 N ATOM 100 CA ARG A 6 7.256 6.341 3.277 1.00 0.00 C ATOM 101 C ARG A 6 5.982 5.704 2.719 1.00 0.00 C ATOM 102 O ARG A 6 4.898 6.229 2.874 1.00 0.00 O ATOM 103 CB ARG A 6 7.305 7.818 2.863 1.00 0.00 C ATOM 104 CG ARG A 6 7.883 7.952 1.451 1.00 0.00 C ATOM 105 CD ARG A 6 9.385 8.208 1.545 1.00 0.00 C ATOM 106 NE ARG A 6 9.622 9.536 2.176 1.00 0.00 N ATOM 107 CZ ARG A 6 10.780 9.809 2.713 1.00 0.00 C ATOM 108 NH1 ARG A 6 11.416 8.894 3.393 1.00 0.00 N ATOM 109 NH2 ARG A 6 11.301 10.996 2.571 1.00 0.00 N ATOM 0 H ARG A 6 8.832 5.978 1.886 1.00 0.00 H new ATOM 0 HA ARG A 6 7.252 6.271 4.365 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.303 8.246 2.896 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.916 8.381 3.569 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.692 7.044 0.879 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.395 8.770 0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.863 7.424 2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.833 8.180 0.552 1.00 0.00 H new ATOM 0 HE ARG A 6 8.878 10.234 2.189 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.008 7.966 3.505 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.321 9.107 3.813 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.804 11.711 2.040 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.206 11.209 2.991 1.00 0.00 H new ATOM 123 N VAL A 7 6.099 4.580 2.066 1.00 0.00 N ATOM 124 CA VAL A 7 4.892 3.925 1.501 1.00 0.00 C ATOM 125 C VAL A 7 4.259 3.017 2.557 1.00 0.00 C ATOM 126 O VAL A 7 3.057 2.849 2.604 1.00 0.00 O ATOM 127 CB VAL A 7 5.285 3.097 0.277 1.00 0.00 C ATOM 128 CG1 VAL A 7 4.067 2.320 -0.227 1.00 0.00 C ATOM 129 CG2 VAL A 7 5.783 4.032 -0.827 1.00 0.00 C ATOM 0 H VAL A 7 6.978 4.090 1.901 1.00 0.00 H new ATOM 0 HA VAL A 7 4.171 4.687 1.204 1.00 0.00 H new ATOM 0 HB VAL A 7 6.075 2.397 0.549 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.347 1.730 -1.099 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.708 1.657 0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.277 3.019 -0.501 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.064 3.445 -1.701 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.991 4.730 -1.098 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.650 4.588 -0.469 1.00 0.00 H new ATOM 139 N GLU A 8 5.057 2.433 3.408 1.00 0.00 N ATOM 140 CA GLU A 8 4.494 1.542 4.461 1.00 0.00 C ATOM 141 C GLU A 8 3.662 2.378 5.436 1.00 0.00 C ATOM 142 O GLU A 8 2.477 2.160 5.600 1.00 0.00 O ATOM 143 CB GLU A 8 5.635 0.857 5.216 1.00 0.00 C ATOM 144 CG GLU A 8 5.436 -0.660 5.178 1.00 0.00 C ATOM 145 CD GLU A 8 6.467 -1.288 4.238 1.00 0.00 C ATOM 146 OE1 GLU A 8 6.571 -0.828 3.113 1.00 0.00 O ATOM 147 OE2 GLU A 8 7.136 -2.217 4.660 1.00 0.00 O ATOM 0 H GLU A 8 6.072 2.534 3.420 1.00 0.00 H new ATOM 0 HA GLU A 8 3.862 0.783 3.999 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.592 1.120 4.766 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.662 1.205 6.249 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.541 -1.076 6.180 1.00 0.00 H new ATOM 0 HG3 GLU A 8 4.428 -0.897 4.839 1.00 0.00 H new ATOM 154 N GLN A 9 4.269 3.337 6.080 1.00 0.00 N ATOM 155 CA GLN A 9 3.507 4.187 7.038 1.00 0.00 C ATOM 156 C GLN A 9 2.235 4.696 6.359 1.00 0.00 C ATOM 157 O GLN A 9 1.243 4.974 7.002 1.00 0.00 O ATOM 158 CB GLN A 9 4.370 5.380 7.458 1.00 0.00 C ATOM 159 CG GLN A 9 5.278 4.971 8.619 1.00 0.00 C ATOM 160 CD GLN A 9 6.685 4.686 8.091 1.00 0.00 C ATOM 161 OE1 GLN A 9 6.959 3.603 7.613 1.00 0.00 O ATOM 162 NE2 GLN A 9 7.595 5.619 8.158 1.00 0.00 N ATOM 0 H GLN A 9 5.258 3.568 5.985 1.00 0.00 H new ATOM 0 HA GLN A 9 3.244 3.600 7.918 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.971 5.722 6.615 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.735 6.214 7.756 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.312 5.765 9.365 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.877 4.086 9.113 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.365 6.528 8.559 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.536 5.439 7.809 1.00 0.00 H new ATOM 171 N GLU A 10 2.259 4.824 5.061 1.00 0.00 N ATOM 172 CA GLU A 10 1.058 5.319 4.335 1.00 0.00 C ATOM 173 C GLU A 10 -0.097 4.328 4.506 1.00 0.00 C ATOM 174 O GLU A 10 -1.107 4.636 5.108 1.00 0.00 O ATOM 175 CB GLU A 10 1.388 5.464 2.849 1.00 0.00 C ATOM 176 CG GLU A 10 0.632 6.662 2.271 1.00 0.00 C ATOM 177 CD GLU A 10 0.490 6.494 0.758 1.00 0.00 C ATOM 178 OE1 GLU A 10 1.506 6.497 0.083 1.00 0.00 O ATOM 179 OE2 GLU A 10 -0.633 6.365 0.299 1.00 0.00 O ATOM 0 H GLU A 10 3.062 4.606 4.471 1.00 0.00 H new ATOM 0 HA GLU A 10 0.764 6.287 4.742 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.461 5.600 2.716 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.113 4.555 2.314 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.352 6.742 2.733 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.165 7.585 2.497 1.00 0.00 H new ATOM 186 N LEU A 11 0.040 3.144 3.975 1.00 0.00 N ATOM 187 CA LEU A 11 -1.050 2.140 4.100 1.00 0.00 C ATOM 188 C LEU A 11 -1.002 1.485 5.482 1.00 0.00 C ATOM 189 O LEU A 11 -1.727 0.551 5.761 1.00 0.00 O ATOM 190 CB LEU A 11 -0.879 1.074 3.027 1.00 0.00 C ATOM 191 CG LEU A 11 0.505 0.499 3.194 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.422 -1.019 3.363 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.361 0.841 1.973 1.00 0.00 C ATOM 0 H LEU A 11 0.862 2.830 3.459 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.012 2.637 3.975 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.635 0.296 3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.001 1.504 2.033 1.00 0.00 H new ATOM 0 HG LEU A 11 0.964 0.931 4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.426 -1.427 3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.174 -1.255 4.245 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.045 -1.458 2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.360 0.423 2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.903 0.420 1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.432 1.924 1.870 1.00 0.00 H new ATOM 205 N GLN A 12 -0.153 1.963 6.350 1.00 0.00 N ATOM 206 CA GLN A 12 -0.063 1.362 7.710 1.00 0.00 C ATOM 207 C GLN A 12 -1.356 1.642 8.480 1.00 0.00 C ATOM 208 O GLN A 12 -1.915 0.767 9.110 1.00 0.00 O ATOM 209 CB GLN A 12 1.121 1.976 8.460 1.00 0.00 C ATOM 210 CG GLN A 12 2.114 0.875 8.834 1.00 0.00 C ATOM 211 CD GLN A 12 2.455 0.977 10.322 1.00 0.00 C ATOM 212 OE1 GLN A 12 1.575 1.015 11.158 1.00 0.00 O ATOM 213 NE2 GLN A 12 3.706 1.023 10.689 1.00 0.00 N ATOM 0 H GLN A 12 0.481 2.743 6.176 1.00 0.00 H new ATOM 0 HA GLN A 12 0.080 0.285 7.623 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.610 2.726 7.838 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.772 2.486 9.358 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.687 -0.104 8.614 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.020 0.969 8.235 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.445 0.991 9.987 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.945 1.091 11.678 1.00 0.00 H new ATOM 222 N ALA A 13 -1.834 2.855 8.434 1.00 0.00 N ATOM 223 CA ALA A 13 -3.088 3.191 9.162 1.00 0.00 C ATOM 224 C ALA A 13 -4.258 2.415 8.555 1.00 0.00 C ATOM 225 O ALA A 13 -5.308 2.288 9.153 1.00 0.00 O ATOM 226 CB ALA A 13 -3.351 4.691 9.036 1.00 0.00 C ATOM 0 H ALA A 13 -1.409 3.628 7.923 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.985 2.921 10.213 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.268 4.945 9.567 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.517 5.244 9.467 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.456 4.955 7.984 1.00 0.00 H new ATOM 232 N LEU A 14 -4.088 1.898 7.369 1.00 0.00 N ATOM 233 CA LEU A 14 -5.192 1.134 6.723 1.00 0.00 C ATOM 234 C LEU A 14 -5.237 -0.287 7.288 1.00 0.00 C ATOM 235 O LEU A 14 -6.228 -0.711 7.849 1.00 0.00 O ATOM 236 CB LEU A 14 -4.953 1.074 5.213 1.00 0.00 C ATOM 237 CG LEU A 14 -6.247 1.423 4.478 1.00 0.00 C ATOM 238 CD1 LEU A 14 -6.210 2.890 4.047 1.00 0.00 C ATOM 239 CD2 LEU A 14 -6.387 0.533 3.241 1.00 0.00 C ATOM 0 H LEU A 14 -3.232 1.972 6.819 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.141 1.632 6.924 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.163 1.770 4.931 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.617 0.077 4.927 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.096 1.260 5.142 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.133 3.139 3.523 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.110 3.525 4.927 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.361 3.053 3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.310 0.781 2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.537 0.696 2.578 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.414 -0.513 3.546 1.00 0.00 H new ATOM 251 N GLU A 15 -4.174 -1.029 7.140 1.00 0.00 N ATOM 252 CA GLU A 15 -4.160 -2.425 7.663 1.00 0.00 C ATOM 253 C GLU A 15 -3.990 -2.407 9.184 1.00 0.00 C ATOM 254 O GLU A 15 -4.040 -3.432 9.835 1.00 0.00 O ATOM 255 CB GLU A 15 -2.996 -3.192 7.031 1.00 0.00 C ATOM 256 CG GLU A 15 -1.685 -2.461 7.328 1.00 0.00 C ATOM 257 CD GLU A 15 -0.504 -3.328 6.889 1.00 0.00 C ATOM 258 OE1 GLU A 15 -0.740 -4.451 6.473 1.00 0.00 O ATOM 259 OE2 GLU A 15 0.617 -2.854 6.975 1.00 0.00 O ATOM 0 H GLU A 15 -3.315 -0.729 6.680 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.102 -2.913 7.412 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.957 -4.207 7.427 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.143 -3.275 5.954 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.663 -1.506 6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.612 -2.242 8.393 1.00 0.00 H new ATOM 266 N ALA A 16 -3.786 -1.253 9.758 1.00 0.00 N ATOM 267 CA ALA A 16 -3.610 -1.176 11.234 1.00 0.00 C ATOM 268 C ALA A 16 -4.978 -1.054 11.909 1.00 0.00 C ATOM 269 O ALA A 16 -5.099 -1.177 13.112 1.00 0.00 O ATOM 270 CB ALA A 16 -2.759 0.046 11.581 1.00 0.00 C ATOM 0 H ALA A 16 -3.734 -0.360 9.267 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.113 -2.079 11.587 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.629 0.104 12.662 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.784 -0.042 11.102 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.257 0.949 11.227 1.00 0.00 H new ATOM 276 N ARG A 17 -6.010 -0.810 11.147 1.00 0.00 N ATOM 277 CA ARG A 17 -7.366 -0.678 11.752 1.00 0.00 C ATOM 278 C ARG A 17 -8.069 -2.037 11.736 1.00 0.00 C ATOM 279 O ARG A 17 -9.281 -2.120 11.744 1.00 0.00 O ATOM 280 CB ARG A 17 -8.187 0.335 10.952 1.00 0.00 C ATOM 281 CG ARG A 17 -8.590 1.498 11.861 1.00 0.00 C ATOM 282 CD ARG A 17 -9.629 2.366 11.149 1.00 0.00 C ATOM 283 NE ARG A 17 -9.073 2.837 9.849 1.00 0.00 N ATOM 284 CZ ARG A 17 -9.827 3.506 9.019 1.00 0.00 C ATOM 285 NH1 ARG A 17 -9.937 4.801 9.136 1.00 0.00 N ATOM 286 NH2 ARG A 17 -10.472 2.879 8.074 1.00 0.00 N ATOM 0 H ARG A 17 -5.973 -0.697 10.134 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.271 -0.333 12.782 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.605 0.704 10.107 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.076 -0.144 10.542 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.999 1.117 12.797 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.714 2.095 12.115 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.542 1.795 10.981 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.896 3.219 11.773 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.103 2.637 9.607 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.434 5.291 9.876 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.526 5.323 8.488 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.387 1.867 7.984 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.061 3.401 7.425 1.00 0.00 H new ATOM 300 N GLY A 18 -7.316 -3.102 11.720 1.00 0.00 N ATOM 301 CA GLY A 18 -7.934 -4.460 11.711 1.00 0.00 C ATOM 302 C GLY A 18 -9.119 -4.491 10.741 1.00 0.00 C ATOM 303 O GLY A 18 -10.230 -4.145 11.091 1.00 0.00 O ATOM 0 H GLY A 18 -6.296 -3.091 11.713 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.193 -5.203 11.417 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.268 -4.723 12.715 1.00 0.00 H new ATOM 307 N THR A 19 -8.892 -4.914 9.527 1.00 0.00 N ATOM 308 CA THR A 19 -10.006 -4.978 8.537 1.00 0.00 C ATOM 309 C THR A 19 -9.764 -6.144 7.577 1.00 0.00 C ATOM 310 O THR A 19 -9.563 -5.955 6.394 1.00 0.00 O ATOM 311 CB THR A 19 -10.065 -3.671 7.743 1.00 0.00 C ATOM 312 OG1 THR A 19 -9.089 -2.768 8.244 1.00 0.00 O ATOM 313 CG2 THR A 19 -11.457 -3.051 7.880 1.00 0.00 C ATOM 0 H THR A 19 -7.983 -5.218 9.178 1.00 0.00 H new ATOM 0 HA THR A 19 -10.950 -5.125 9.063 1.00 0.00 H new ATOM 0 HB THR A 19 -9.863 -3.875 6.692 1.00 0.00 H new ATOM 0 HG1 THR A 19 -9.125 -1.931 7.735 1.00 0.00 H new ATOM 0 HG21 THR A 19 -11.498 -2.120 7.314 1.00 0.00 H new ATOM 0 HG22 THR A 19 -12.204 -3.744 7.493 1.00 0.00 H new ATOM 0 HG23 THR A 19 -11.662 -2.846 8.931 1.00 0.00 H new ATOM 321 N ASP A 20 -9.776 -7.350 8.080 1.00 0.00 N ATOM 322 CA ASP A 20 -9.541 -8.530 7.201 1.00 0.00 C ATOM 323 C ASP A 20 -8.386 -8.229 6.247 1.00 0.00 C ATOM 324 O ASP A 20 -8.460 -8.486 5.061 1.00 0.00 O ATOM 325 CB ASP A 20 -10.806 -8.835 6.396 1.00 0.00 C ATOM 326 CG ASP A 20 -10.846 -10.326 6.055 1.00 0.00 C ATOM 327 OD1 ASP A 20 -10.106 -11.074 6.671 1.00 0.00 O ATOM 328 OD2 ASP A 20 -11.617 -10.693 5.183 1.00 0.00 O ATOM 0 H ASP A 20 -9.939 -7.568 9.063 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.291 -9.395 7.815 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -11.691 -8.558 6.970 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -10.820 -8.241 5.482 1.00 0.00 H new ATOM 333 N SER A 21 -7.320 -7.682 6.758 1.00 0.00 N ATOM 334 CA SER A 21 -6.157 -7.358 5.894 1.00 0.00 C ATOM 335 C SER A 21 -5.254 -8.587 5.766 1.00 0.00 C ATOM 336 O SER A 21 -4.202 -8.534 5.161 1.00 0.00 O ATOM 337 CB SER A 21 -5.367 -6.206 6.514 1.00 0.00 C ATOM 338 OG SER A 21 -4.710 -6.666 7.688 1.00 0.00 O ATOM 0 H SER A 21 -7.206 -7.445 7.743 1.00 0.00 H new ATOM 0 HA SER A 21 -6.511 -7.065 4.905 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.637 -5.825 5.800 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.036 -5.380 6.757 1.00 0.00 H new ATOM 0 HG SER A 21 -4.201 -5.930 8.088 1.00 0.00 H new ATOM 344 N ASN A 22 -5.654 -9.693 6.333 1.00 0.00 N ATOM 345 CA ASN A 22 -4.814 -10.920 6.242 1.00 0.00 C ATOM 346 C ASN A 22 -5.224 -11.725 5.010 1.00 0.00 C ATOM 347 O ASN A 22 -4.982 -12.912 4.920 1.00 0.00 O ATOM 348 CB ASN A 22 -5.013 -11.769 7.499 1.00 0.00 C ATOM 349 CG ASN A 22 -3.785 -12.656 7.716 1.00 0.00 C ATOM 350 OD1 ASN A 22 -3.908 -13.853 7.883 1.00 0.00 O ATOM 351 ND2 ASN A 22 -2.599 -12.114 7.724 1.00 0.00 N ATOM 0 H ASN A 22 -6.524 -9.799 6.854 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.764 -10.638 6.159 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.167 -11.125 8.365 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.906 -12.385 7.397 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.774 -12.695 7.871 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.497 -11.109 7.584 1.00 0.00 H new ATOM 358 N ALA A 23 -5.847 -11.086 4.061 1.00 0.00 N ATOM 359 CA ALA A 23 -6.280 -11.803 2.836 1.00 0.00 C ATOM 360 C ALA A 23 -5.839 -11.020 1.597 1.00 0.00 C ATOM 361 O ALA A 23 -5.355 -11.583 0.635 1.00 0.00 O ATOM 362 CB ALA A 23 -7.801 -11.927 2.844 1.00 0.00 C ATOM 0 H ALA A 23 -6.075 -10.092 4.084 1.00 0.00 H new ATOM 0 HA ALA A 23 -5.828 -12.794 2.813 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.128 -12.453 1.947 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.116 -12.484 3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.247 -10.933 2.864 1.00 0.00 H new ATOM 368 N GLU A 24 -6.008 -9.725 1.610 1.00 0.00 N ATOM 369 CA GLU A 24 -5.608 -8.906 0.434 1.00 0.00 C ATOM 370 C GLU A 24 -4.122 -8.547 0.530 1.00 0.00 C ATOM 371 O GLU A 24 -3.656 -7.627 -0.112 1.00 0.00 O ATOM 372 CB GLU A 24 -6.439 -7.621 0.399 1.00 0.00 C ATOM 373 CG GLU A 24 -7.911 -7.952 0.659 1.00 0.00 C ATOM 374 CD GLU A 24 -8.511 -6.903 1.597 1.00 0.00 C ATOM 375 OE1 GLU A 24 -7.905 -5.854 1.746 1.00 0.00 O ATOM 376 OE2 GLU A 24 -9.565 -7.166 2.151 1.00 0.00 O ATOM 0 H GLU A 24 -6.407 -9.199 2.388 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.782 -9.480 -0.476 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.075 -6.921 1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.331 -7.133 -0.570 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.462 -7.972 -0.281 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.999 -8.944 1.102 1.00 0.00 H new ATOM 383 N LEU A 25 -3.372 -9.262 1.324 1.00 0.00 N ATOM 384 CA LEU A 25 -1.920 -8.953 1.454 1.00 0.00 C ATOM 385 C LEU A 25 -1.216 -9.235 0.125 1.00 0.00 C ATOM 386 O LEU A 25 -0.248 -8.591 -0.225 1.00 0.00 O ATOM 387 CB LEU A 25 -1.310 -9.832 2.547 1.00 0.00 C ATOM 388 CG LEU A 25 -1.545 -9.186 3.912 1.00 0.00 C ATOM 389 CD1 LEU A 25 -1.807 -10.276 4.953 1.00 0.00 C ATOM 390 CD2 LEU A 25 -0.305 -8.385 4.316 1.00 0.00 C ATOM 0 H LEU A 25 -3.702 -10.046 1.887 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.794 -7.902 1.716 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.758 -10.826 2.521 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.242 -9.959 2.372 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.407 -8.521 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.975 -9.816 5.927 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.688 -10.849 4.666 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.945 -10.940 5.009 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.471 -7.924 5.289 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.556 -9.051 4.372 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.116 -7.609 3.574 1.00 0.00 H new ATOM 402 N ARG A 26 -1.693 -10.198 -0.615 1.00 0.00 N ATOM 403 CA ARG A 26 -1.050 -10.527 -1.917 1.00 0.00 C ATOM 404 C ARG A 26 -1.500 -9.523 -2.982 1.00 0.00 C ATOM 405 O ARG A 26 -0.751 -9.173 -3.873 1.00 0.00 O ATOM 406 CB ARG A 26 -1.460 -11.939 -2.342 1.00 0.00 C ATOM 407 CG ARG A 26 -1.274 -12.901 -1.167 1.00 0.00 C ATOM 408 CD ARG A 26 0.206 -13.267 -1.035 1.00 0.00 C ATOM 409 NE ARG A 26 0.874 -12.309 -0.110 1.00 0.00 N ATOM 410 CZ ARG A 26 1.003 -12.603 1.155 1.00 0.00 C ATOM 411 NH1 ARG A 26 0.161 -13.422 1.723 1.00 0.00 N ATOM 412 NH2 ARG A 26 1.973 -12.079 1.852 1.00 0.00 N ATOM 0 H ARG A 26 -2.501 -10.771 -0.373 1.00 0.00 H new ATOM 0 HA ARG A 26 0.034 -10.477 -1.809 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.500 -11.944 -2.669 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.858 -12.264 -3.190 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.629 -12.439 -0.246 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.869 -13.801 -1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.308 -14.284 -0.658 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.687 -13.240 -2.013 1.00 0.00 H new ATOM 0 HE ARG A 26 1.231 -11.422 -0.466 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.598 -13.832 1.178 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.261 -13.652 2.712 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.632 -11.439 1.408 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.073 -12.309 2.841 1.00 0.00 H new ATOM 426 N ALA A 27 -2.718 -9.064 -2.903 1.00 0.00 N ATOM 427 CA ALA A 27 -3.216 -8.093 -3.913 1.00 0.00 C ATOM 428 C ALA A 27 -2.627 -6.706 -3.637 1.00 0.00 C ATOM 429 O ALA A 27 -2.498 -5.889 -4.526 1.00 0.00 O ATOM 430 CB ALA A 27 -4.742 -8.021 -3.841 1.00 0.00 C ATOM 0 H ALA A 27 -3.390 -9.321 -2.180 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.911 -8.421 -4.907 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.108 -7.309 -4.581 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.163 -9.006 -4.045 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.044 -7.697 -2.845 1.00 0.00 H new ATOM 436 N MET A 28 -2.274 -6.433 -2.411 1.00 0.00 N ATOM 437 CA MET A 28 -1.701 -5.098 -2.079 1.00 0.00 C ATOM 438 C MET A 28 -0.353 -4.923 -2.783 1.00 0.00 C ATOM 439 O MET A 28 0.046 -3.824 -3.114 1.00 0.00 O ATOM 440 CB MET A 28 -1.502 -4.993 -0.566 1.00 0.00 C ATOM 441 CG MET A 28 -1.038 -3.580 -0.208 1.00 0.00 C ATOM 442 SD MET A 28 -1.435 -3.237 1.524 1.00 0.00 S ATOM 443 CE MET A 28 -0.274 -4.414 2.260 1.00 0.00 C ATOM 0 H MET A 28 -2.358 -7.077 -1.624 1.00 0.00 H new ATOM 0 HA MET A 28 -2.386 -4.319 -2.414 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.434 -5.223 -0.049 1.00 0.00 H new ATOM 0 HB3 MET A 28 -0.765 -5.724 -0.234 1.00 0.00 H new ATOM 0 HG2 MET A 28 0.035 -3.485 -0.372 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.525 -2.851 -0.855 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.166 -4.202 3.324 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.651 -5.428 2.128 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.696 -4.322 1.772 1.00 0.00 H new ATOM 453 N GLU A 29 0.354 -5.995 -3.010 1.00 0.00 N ATOM 454 CA GLU A 29 1.677 -5.886 -3.687 1.00 0.00 C ATOM 455 C GLU A 29 1.491 -5.328 -5.101 1.00 0.00 C ATOM 456 O GLU A 29 2.207 -4.444 -5.528 1.00 0.00 O ATOM 457 CB GLU A 29 2.322 -7.271 -3.768 1.00 0.00 C ATOM 458 CG GLU A 29 3.608 -7.286 -2.938 1.00 0.00 C ATOM 459 CD GLU A 29 4.469 -8.480 -3.354 1.00 0.00 C ATOM 460 OE1 GLU A 29 4.041 -9.221 -4.223 1.00 0.00 O ATOM 461 OE2 GLU A 29 5.543 -8.633 -2.796 1.00 0.00 O ATOM 0 H GLU A 29 0.073 -6.942 -2.756 1.00 0.00 H new ATOM 0 HA GLU A 29 2.319 -5.215 -3.117 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.630 -8.028 -3.399 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.544 -7.520 -4.806 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.159 -6.357 -3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.368 -7.349 -1.877 1.00 0.00 H new ATOM 468 N ALA A 30 0.541 -5.842 -5.832 1.00 0.00 N ATOM 469 CA ALA A 30 0.315 -5.349 -7.216 1.00 0.00 C ATOM 470 C ALA A 30 -0.147 -3.890 -7.181 1.00 0.00 C ATOM 471 O ALA A 30 0.384 -3.044 -7.874 1.00 0.00 O ATOM 472 CB ALA A 30 -0.759 -6.210 -7.882 1.00 0.00 C ATOM 0 H ALA A 30 -0.089 -6.584 -5.528 1.00 0.00 H new ATOM 0 HA ALA A 30 1.245 -5.413 -7.782 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.931 -5.855 -8.898 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.427 -7.248 -7.911 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.685 -6.142 -7.312 1.00 0.00 H new ATOM 478 N LYS A 31 -1.139 -3.589 -6.387 1.00 0.00 N ATOM 479 CA LYS A 31 -1.641 -2.189 -6.315 1.00 0.00 C ATOM 480 C LYS A 31 -0.553 -1.274 -5.745 1.00 0.00 C ATOM 481 O LYS A 31 -0.653 -0.064 -5.808 1.00 0.00 O ATOM 482 CB LYS A 31 -2.875 -2.137 -5.412 1.00 0.00 C ATOM 483 CG LYS A 31 -4.138 -2.277 -6.265 1.00 0.00 C ATOM 484 CD LYS A 31 -5.359 -2.413 -5.353 1.00 0.00 C ATOM 485 CE LYS A 31 -6.331 -1.264 -5.626 1.00 0.00 C ATOM 486 NZ LYS A 31 -6.909 -0.787 -4.338 1.00 0.00 N ATOM 0 H LYS A 31 -1.623 -4.254 -5.785 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.905 -1.850 -7.317 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.832 -2.937 -4.673 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.897 -1.196 -4.862 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.250 -1.408 -6.913 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.057 -3.149 -6.913 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.852 -3.369 -5.528 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.049 -2.400 -4.308 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.814 -0.447 -6.129 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.126 -1.597 -6.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.570 -0.006 -4.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.416 -1.568 -3.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.144 -0.454 -3.717 1.00 0.00 H new ATOM 500 N LEU A 32 0.482 -1.838 -5.188 1.00 0.00 N ATOM 501 CA LEU A 32 1.569 -0.997 -4.614 1.00 0.00 C ATOM 502 C LEU A 32 2.218 -0.165 -5.724 1.00 0.00 C ATOM 503 O LEU A 32 2.453 1.017 -5.571 1.00 0.00 O ATOM 504 CB LEU A 32 2.625 -1.899 -3.970 1.00 0.00 C ATOM 505 CG LEU A 32 3.759 -1.038 -3.411 1.00 0.00 C ATOM 506 CD1 LEU A 32 3.209 -0.101 -2.334 1.00 0.00 C ATOM 507 CD2 LEU A 32 4.829 -1.945 -2.797 1.00 0.00 C ATOM 0 H LEU A 32 0.622 -2.845 -5.105 1.00 0.00 H new ATOM 0 HA LEU A 32 1.150 -0.330 -3.861 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.176 -2.490 -3.172 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.016 -2.602 -4.706 1.00 0.00 H new ATOM 0 HG LEU A 32 4.197 -0.447 -4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.018 0.512 -1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.445 0.544 -2.768 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.771 -0.690 -1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.639 -1.334 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.389 -2.534 -1.993 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.223 -2.613 -3.563 1.00 0.00 H new ATOM 519 N LYS A 33 2.515 -0.777 -6.838 1.00 0.00 N ATOM 520 CA LYS A 33 3.154 -0.032 -7.956 1.00 0.00 C ATOM 521 C LYS A 33 2.114 0.838 -8.670 1.00 0.00 C ATOM 522 O LYS A 33 2.408 1.490 -9.652 1.00 0.00 O ATOM 523 CB LYS A 33 3.749 -1.030 -8.952 1.00 0.00 C ATOM 524 CG LYS A 33 5.174 -0.607 -9.313 1.00 0.00 C ATOM 525 CD LYS A 33 5.744 -1.571 -10.355 1.00 0.00 C ATOM 526 CE LYS A 33 6.846 -0.869 -11.151 1.00 0.00 C ATOM 527 NZ LYS A 33 8.105 -0.861 -10.355 1.00 0.00 N ATOM 0 H LYS A 33 2.341 -1.765 -7.021 1.00 0.00 H new ATOM 0 HA LYS A 33 3.941 0.608 -7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.754 -2.031 -8.520 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.133 -1.074 -9.850 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.175 0.410 -9.704 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.801 -0.606 -8.422 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.144 -2.458 -9.865 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.954 -1.907 -11.026 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.006 -1.381 -12.100 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.545 0.152 -11.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.854 -0.384 -10.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.947 -0.354 -9.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.394 -1.839 -10.152 1.00 0.00 H new ATOM 541 N ALA A 34 0.899 0.849 -8.193 1.00 0.00 N ATOM 542 CA ALA A 34 -0.151 1.670 -8.854 1.00 0.00 C ATOM 543 C ALA A 34 -0.147 3.087 -8.274 1.00 0.00 C ATOM 544 O ALA A 34 -0.161 4.063 -8.998 1.00 0.00 O ATOM 545 CB ALA A 34 -1.518 1.027 -8.617 1.00 0.00 C ATOM 0 H ALA A 34 0.590 0.325 -7.375 1.00 0.00 H new ATOM 0 HA ALA A 34 0.052 1.721 -9.924 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.290 1.626 -9.100 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.524 0.021 -9.036 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.715 0.976 -7.546 1.00 0.00 H new ATOM 551 N GLU A 35 -0.136 3.210 -6.975 1.00 0.00 N ATOM 552 CA GLU A 35 -0.140 4.566 -6.355 1.00 0.00 C ATOM 553 C GLU A 35 1.241 5.209 -6.502 1.00 0.00 C ATOM 554 O GLU A 35 1.381 6.415 -6.454 1.00 0.00 O ATOM 555 CB GLU A 35 -0.491 4.446 -4.870 1.00 0.00 C ATOM 556 CG GLU A 35 -1.078 5.769 -4.374 1.00 0.00 C ATOM 557 CD GLU A 35 0.028 6.614 -3.738 1.00 0.00 C ATOM 558 OE1 GLU A 35 1.162 6.164 -3.733 1.00 0.00 O ATOM 559 OE2 GLU A 35 -0.279 7.697 -3.266 1.00 0.00 O ATOM 0 H GLU A 35 -0.124 2.431 -6.316 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.881 5.188 -6.857 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.208 3.639 -4.719 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.399 4.193 -4.295 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.532 6.311 -5.204 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.868 5.579 -3.647 1.00 0.00 H new ATOM 566 N ILE A 36 2.262 4.416 -6.674 1.00 0.00 N ATOM 567 CA ILE A 36 3.630 4.985 -6.817 1.00 0.00 C ATOM 568 C ILE A 36 3.728 5.776 -8.123 1.00 0.00 C ATOM 569 O ILE A 36 4.300 6.847 -8.170 1.00 0.00 O ATOM 570 CB ILE A 36 4.657 3.852 -6.829 1.00 0.00 C ATOM 571 CG1 ILE A 36 6.061 4.438 -6.664 1.00 0.00 C ATOM 572 CG2 ILE A 36 4.575 3.099 -8.159 1.00 0.00 C ATOM 573 CD1 ILE A 36 7.097 3.318 -6.767 1.00 0.00 C ATOM 0 H ILE A 36 2.208 3.399 -6.722 1.00 0.00 H new ATOM 0 HA ILE A 36 3.831 5.650 -5.977 1.00 0.00 H new ATOM 0 HB ILE A 36 4.448 3.165 -6.009 1.00 0.00 H new ATOM 0 HG12 ILE A 36 6.245 5.190 -7.431 1.00 0.00 H new ATOM 0 HG13 ILE A 36 6.146 4.939 -5.700 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.308 2.292 -8.166 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.575 2.683 -8.280 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.784 3.786 -8.979 1.00 0.00 H new ATOM 0 HD11 ILE A 36 8.097 3.735 -6.649 1.00 0.00 H new ATOM 0 HD12 ILE A 36 6.917 2.582 -5.983 1.00 0.00 H new ATOM 0 HD13 ILE A 36 7.017 2.837 -7.742 1.00 0.00 H new ATOM 585 N GLN A 37 3.178 5.255 -9.183 1.00 0.00 N ATOM 586 CA GLN A 37 3.244 5.973 -10.487 1.00 0.00 C ATOM 587 C GLN A 37 2.816 7.430 -10.291 1.00 0.00 C ATOM 588 O GLN A 37 3.500 8.347 -10.699 1.00 0.00 O ATOM 589 CB GLN A 37 2.309 5.295 -11.491 1.00 0.00 C ATOM 590 CG GLN A 37 3.138 4.650 -12.606 1.00 0.00 C ATOM 591 CD GLN A 37 2.313 3.558 -13.289 1.00 0.00 C ATOM 592 OE1 GLN A 37 1.278 3.831 -13.863 1.00 0.00 O ATOM 593 NE2 GLN A 37 2.731 2.322 -13.251 1.00 0.00 N ATOM 0 H GLN A 37 2.685 4.362 -9.204 1.00 0.00 H new ATOM 0 HA GLN A 37 4.265 5.944 -10.866 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.705 4.539 -10.989 1.00 0.00 H new ATOM 0 HB3 GLN A 37 1.619 6.026 -11.913 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.437 5.404 -13.334 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.053 4.225 -12.194 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.600 2.092 -12.769 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.189 1.586 -13.703 1.00 0.00 H new ATOM 602 N LYS A 38 1.688 7.651 -9.672 1.00 0.00 N ATOM 603 CA LYS A 38 1.220 9.047 -9.455 1.00 0.00 C ATOM 604 C LYS A 38 2.180 9.768 -8.507 1.00 0.00 C ATOM 605 O LYS A 38 2.895 10.663 -8.914 1.00 0.00 O ATOM 606 CB LYS A 38 -0.183 9.027 -8.844 1.00 0.00 C ATOM 607 CG LYS A 38 -1.223 9.240 -9.945 1.00 0.00 C ATOM 608 CD LYS A 38 -2.104 10.440 -9.593 1.00 0.00 C ATOM 609 CE LYS A 38 -2.183 11.386 -10.792 1.00 0.00 C ATOM 610 NZ LYS A 38 -3.295 12.355 -10.585 1.00 0.00 N ATOM 0 H LYS A 38 1.072 6.925 -9.308 1.00 0.00 H new ATOM 0 HA LYS A 38 1.192 9.572 -10.410 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.359 8.075 -8.342 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.273 9.807 -8.088 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.726 9.408 -10.901 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.837 8.346 -10.058 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -3.103 10.102 -9.317 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.694 10.964 -8.729 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.240 11.918 -10.912 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.347 10.818 -11.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.350 12.999 -11.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.193 11.838 -10.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.120 12.905 -9.720 1.00 0.00 H new HETATM 624 N NH2 A 39 2.234 9.409 -7.254 1.00 0.00 N TER 627 NH2 A 39