USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=6 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+ 180:sc=-0.00148 (180deg=-0.00148) USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.157) USER MOD Single : A 9 GLN : amide:sc= -0.192 X(o=-0.19,f=-0.0023) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1! C(o=-1!,f=-6.1!) USER MOD Single : A 28 MET CE :methyl -133:sc= -4.16! (180deg=-5.65!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0706) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0572) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 15.104 5.870 -2.838 1.00 0.00 C HETATM 2 O1 SIN A 0 15.477 5.643 -3.977 1.00 0.00 O HETATM 3 O2 SIN A 0 15.842 5.872 -1.866 1.00 0.00 O HETATM 4 C2 SIN A 0 13.611 6.114 -2.606 1.00 0.00 C HETATM 5 C3 SIN A 0 13.418 7.429 -1.851 1.00 0.00 C HETATM 6 C4 SIN A 0 12.555 7.181 -0.613 1.00 0.00 C HETATM 7 O3 SIN A 0 12.228 6.055 -0.292 1.00 0.00 O HETATM 0 H32 SIN A 0 14.385 7.838 -1.558 1.00 0.00 H new HETATM 0 H31 SIN A 0 12.942 8.166 -2.498 1.00 0.00 H new HETATM 0 H22 SIN A 0 13.085 6.150 -3.560 1.00 0.00 H new HETATM 0 H21 SIN A 0 13.182 5.290 -2.037 1.00 0.00 H new ATOM 12 N ASP A 1 12.307 8.200 0.162 1.00 0.00 N ATOM 13 CA ASP A 1 11.393 8.028 1.319 1.00 0.00 C ATOM 14 C ASP A 1 10.016 8.603 0.978 1.00 0.00 C ATOM 15 O ASP A 1 8.999 8.085 1.393 1.00 0.00 O ATOM 16 CB ASP A 1 11.968 8.756 2.537 1.00 0.00 C ATOM 17 CG ASP A 1 11.944 10.265 2.291 1.00 0.00 C ATOM 18 OD1 ASP A 1 12.916 10.774 1.758 1.00 0.00 O ATOM 19 OD2 ASP A 1 10.954 10.886 2.642 1.00 0.00 O ATOM 0 H3 ASP A 1 13.242 7.809 0.397 1.00 0.00 H new ATOM 0 HA ASP A 1 11.292 6.967 1.546 1.00 0.00 H new ATOM 0 HB2 ASP A 1 11.387 8.513 3.426 1.00 0.00 H new ATOM 0 HB3 ASP A 1 12.989 8.424 2.723 1.00 0.00 H new ATOM 24 N TRP A 2 9.973 9.673 0.231 1.00 0.00 N ATOM 25 CA TRP A 2 8.662 10.279 -0.127 1.00 0.00 C ATOM 26 C TRP A 2 7.746 9.217 -0.736 1.00 0.00 C ATOM 27 O TRP A 2 6.543 9.252 -0.578 1.00 0.00 O ATOM 28 CB TRP A 2 8.867 11.391 -1.154 1.00 0.00 C ATOM 29 CG TRP A 2 9.247 10.770 -2.455 1.00 0.00 C ATOM 30 CD1 TRP A 2 10.468 10.287 -2.735 1.00 0.00 C ATOM 31 CD2 TRP A 2 8.423 10.530 -3.633 1.00 0.00 C ATOM 32 NE1 TRP A 2 10.464 9.775 -4.022 1.00 0.00 N ATOM 33 CE2 TRP A 2 9.222 9.902 -4.617 1.00 0.00 C ATOM 34 CE3 TRP A 2 7.077 10.799 -3.942 1.00 0.00 C ATOM 35 CZ2 TRP A 2 8.701 9.552 -5.865 1.00 0.00 C ATOM 36 CZ3 TRP A 2 6.549 10.449 -5.196 1.00 0.00 C ATOM 37 CH2 TRP A 2 7.360 9.826 -6.155 1.00 0.00 C ATOM 0 H TRP A 2 10.790 10.153 -0.146 1.00 0.00 H new ATOM 0 HA TRP A 2 8.209 10.686 0.777 1.00 0.00 H new ATOM 0 HB2 TRP A 2 7.954 11.976 -1.266 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.646 12.076 -0.820 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.315 10.296 -2.066 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.276 9.356 -4.475 1.00 0.00 H new ATOM 0 HE3 TRP A 2 6.445 11.278 -3.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 9.329 9.073 -6.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.514 10.661 -5.422 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.950 9.558 -7.117 1.00 0.00 H new ATOM 48 N LEU A 3 8.311 8.289 -1.456 1.00 0.00 N ATOM 49 CA LEU A 3 7.482 7.239 -2.104 1.00 0.00 C ATOM 50 C LEU A 3 6.634 6.525 -1.055 1.00 0.00 C ATOM 51 O LEU A 3 5.490 6.207 -1.289 1.00 0.00 O ATOM 52 CB LEU A 3 8.392 6.229 -2.806 1.00 0.00 C ATOM 53 CG LEU A 3 8.761 6.762 -4.190 1.00 0.00 C ATOM 54 CD1 LEU A 3 10.246 7.127 -4.218 1.00 0.00 C ATOM 55 CD2 LEU A 3 8.479 5.688 -5.240 1.00 0.00 C ATOM 0 H LEU A 3 9.314 8.213 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 3 6.823 7.704 -2.837 1.00 0.00 H new ATOM 0 HB2 LEU A 3 9.293 6.061 -2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.887 5.267 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 3 8.166 7.649 -4.408 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.509 7.507 -5.205 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.447 7.893 -3.469 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.843 6.241 -4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.742 6.067 -6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.073 4.801 -5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.420 5.429 -5.221 1.00 0.00 H new ATOM 67 N LYS A 4 7.182 6.269 0.098 1.00 0.00 N ATOM 68 CA LYS A 4 6.391 5.573 1.150 1.00 0.00 C ATOM 69 C LYS A 4 5.063 6.305 1.361 1.00 0.00 C ATOM 70 O LYS A 4 4.047 5.700 1.641 1.00 0.00 O ATOM 71 CB LYS A 4 7.189 5.551 2.459 1.00 0.00 C ATOM 72 CG LYS A 4 7.132 6.929 3.127 1.00 0.00 C ATOM 73 CD LYS A 4 8.310 7.078 4.093 1.00 0.00 C ATOM 74 CE LYS A 4 8.079 8.292 4.996 1.00 0.00 C ATOM 75 NZ LYS A 4 9.121 9.322 4.720 1.00 0.00 N ATOM 0 H LYS A 4 8.139 6.510 0.358 1.00 0.00 H new ATOM 0 HA LYS A 4 6.188 4.549 0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.783 4.795 3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.225 5.276 2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.167 7.713 2.371 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.191 7.046 3.664 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.415 6.177 4.697 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.239 7.198 3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.087 8.707 4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.117 7.992 6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.870 10.208 5.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.042 8.986 5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.179 9.492 3.696 1.00 0.00 H new ATOM 89 N ALA A 5 5.063 7.603 1.232 1.00 0.00 N ATOM 90 CA ALA A 5 3.803 8.374 1.429 1.00 0.00 C ATOM 91 C ALA A 5 2.950 8.315 0.158 1.00 0.00 C ATOM 92 O ALA A 5 1.737 8.319 0.216 1.00 0.00 O ATOM 93 CB ALA A 5 4.145 9.832 1.745 1.00 0.00 C ATOM 0 H ALA A 5 5.882 8.164 0.998 1.00 0.00 H new ATOM 0 HA ALA A 5 3.242 7.939 2.256 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.225 10.398 1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.745 9.876 2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.709 10.261 0.917 1.00 0.00 H new ATOM 99 N ARG A 6 3.570 8.270 -0.991 1.00 0.00 N ATOM 100 CA ARG A 6 2.789 8.223 -2.255 1.00 0.00 C ATOM 101 C ARG A 6 2.508 6.769 -2.648 1.00 0.00 C ATOM 102 O ARG A 6 1.885 6.502 -3.657 1.00 0.00 O ATOM 103 CB ARG A 6 3.576 8.916 -3.371 1.00 0.00 C ATOM 104 CG ARG A 6 4.744 8.030 -3.807 1.00 0.00 C ATOM 105 CD ARG A 6 4.396 7.333 -5.123 1.00 0.00 C ATOM 106 NE ARG A 6 4.329 8.340 -6.218 1.00 0.00 N ATOM 107 CZ ARG A 6 4.252 7.946 -7.461 1.00 0.00 C ATOM 108 NH1 ARG A 6 5.031 6.992 -7.891 1.00 0.00 N ATOM 109 NH2 ARG A 6 3.397 8.506 -8.272 1.00 0.00 N ATOM 0 H ARG A 6 4.583 8.264 -1.106 1.00 0.00 H new ATOM 0 HA ARG A 6 1.840 8.738 -2.105 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.922 9.116 -4.220 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.948 9.879 -3.022 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.644 8.632 -3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.959 7.289 -3.037 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.146 6.577 -5.356 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.441 6.816 -5.031 1.00 0.00 H new ATOM 0 HE ARG A 6 4.343 9.336 -5.998 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.699 6.555 -7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.972 6.684 -8.861 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.788 9.252 -7.936 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.337 8.198 -9.243 1.00 0.00 H new ATOM 123 N VAL A 7 2.956 5.825 -1.865 1.00 0.00 N ATOM 124 CA VAL A 7 2.706 4.400 -2.205 1.00 0.00 C ATOM 125 C VAL A 7 1.393 3.945 -1.567 1.00 0.00 C ATOM 126 O VAL A 7 0.432 3.642 -2.246 1.00 0.00 O ATOM 127 CB VAL A 7 3.853 3.533 -1.681 1.00 0.00 C ATOM 128 CG1 VAL A 7 3.545 2.061 -1.958 1.00 0.00 C ATOM 129 CG2 VAL A 7 5.154 3.919 -2.390 1.00 0.00 C ATOM 0 H VAL A 7 3.483 5.981 -1.006 1.00 0.00 H new ATOM 0 HA VAL A 7 2.641 4.296 -3.288 1.00 0.00 H new ATOM 0 HB VAL A 7 3.963 3.690 -0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.361 1.442 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.619 1.782 -1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.435 1.908 -3.032 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.970 3.301 -2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.044 3.763 -3.463 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.376 4.968 -2.197 1.00 0.00 H new ATOM 139 N GLU A 8 1.348 3.889 -0.264 1.00 0.00 N ATOM 140 CA GLU A 8 0.102 3.448 0.423 1.00 0.00 C ATOM 141 C GLU A 8 -1.097 4.214 -0.139 1.00 0.00 C ATOM 142 O GLU A 8 -2.177 3.675 -0.280 1.00 0.00 O ATOM 143 CB GLU A 8 0.222 3.722 1.924 1.00 0.00 C ATOM 144 CG GLU A 8 0.763 5.136 2.146 1.00 0.00 C ATOM 145 CD GLU A 8 0.560 5.537 3.608 1.00 0.00 C ATOM 146 OE1 GLU A 8 -0.573 5.503 4.059 1.00 0.00 O ATOM 147 OE2 GLU A 8 1.541 5.870 4.252 1.00 0.00 O ATOM 0 H GLU A 8 2.122 4.130 0.355 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.041 2.380 0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.752 3.615 2.402 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.886 2.991 2.385 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.822 5.176 1.891 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.250 5.840 1.490 1.00 0.00 H new ATOM 154 N GLN A 9 -0.919 5.465 -0.459 1.00 0.00 N ATOM 155 CA GLN A 9 -2.051 6.261 -1.007 1.00 0.00 C ATOM 156 C GLN A 9 -2.591 5.580 -2.267 1.00 0.00 C ATOM 157 O GLN A 9 -3.780 5.374 -2.413 1.00 0.00 O ATOM 158 CB GLN A 9 -1.562 7.668 -1.354 1.00 0.00 C ATOM 159 CG GLN A 9 -2.737 8.510 -1.852 1.00 0.00 C ATOM 160 CD GLN A 9 -2.700 9.884 -1.181 1.00 0.00 C ATOM 161 OE1 GLN A 9 -3.719 10.398 -0.766 1.00 0.00 O ATOM 162 NE2 GLN A 9 -1.559 10.505 -1.056 1.00 0.00 N ATOM 0 H GLN A 9 -0.038 5.971 -0.365 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.845 6.326 -0.263 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.113 8.135 -0.477 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.788 7.617 -2.120 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.686 8.621 -2.935 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.679 8.009 -1.627 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.703 10.074 -1.404 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.523 11.422 -0.610 1.00 0.00 H new ATOM 171 N GLU A 10 -1.727 5.232 -3.180 1.00 0.00 N ATOM 172 CA GLU A 10 -2.187 4.568 -4.431 1.00 0.00 C ATOM 173 C GLU A 10 -2.908 3.261 -4.090 1.00 0.00 C ATOM 174 O GLU A 10 -3.993 2.996 -4.568 1.00 0.00 O ATOM 175 CB GLU A 10 -0.978 4.266 -5.319 1.00 0.00 C ATOM 176 CG GLU A 10 -0.977 5.213 -6.520 1.00 0.00 C ATOM 177 CD GLU A 10 -2.003 4.734 -7.549 1.00 0.00 C ATOM 178 OE1 GLU A 10 -3.049 4.261 -7.136 1.00 0.00 O ATOM 179 OE2 GLU A 10 -1.726 4.849 -8.731 1.00 0.00 O ATOM 0 H GLU A 10 -0.720 5.379 -3.113 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.874 5.230 -4.959 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.056 4.384 -4.749 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.013 3.231 -5.659 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.216 6.226 -6.198 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.016 5.247 -6.969 1.00 0.00 H new ATOM 186 N LEU A 11 -2.309 2.436 -3.274 1.00 0.00 N ATOM 187 CA LEU A 11 -2.952 1.145 -2.913 1.00 0.00 C ATOM 188 C LEU A 11 -3.937 1.353 -1.760 1.00 0.00 C ATOM 189 O LEU A 11 -4.478 0.409 -1.219 1.00 0.00 O ATOM 190 CB LEU A 11 -1.878 0.143 -2.489 1.00 0.00 C ATOM 191 CG LEU A 11 -0.737 0.157 -3.507 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.597 0.323 -2.777 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.733 -1.161 -4.283 1.00 0.00 C ATOM 0 H LEU A 11 -1.400 2.603 -2.842 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.492 0.762 -3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.499 0.397 -1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.306 -0.857 -2.420 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.877 0.987 -4.199 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.410 0.333 -3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.594 1.261 -2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.739 -0.507 -2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.080 -1.153 -5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.592 -1.991 -3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.683 -1.280 -4.803 1.00 0.00 H new ATOM 205 N GLN A 12 -4.175 2.576 -1.375 1.00 0.00 N ATOM 206 CA GLN A 12 -5.126 2.829 -0.256 1.00 0.00 C ATOM 207 C GLN A 12 -6.562 2.687 -0.765 1.00 0.00 C ATOM 208 O GLN A 12 -7.366 1.978 -0.194 1.00 0.00 O ATOM 209 CB GLN A 12 -4.912 4.243 0.287 1.00 0.00 C ATOM 210 CG GLN A 12 -4.326 4.164 1.698 1.00 0.00 C ATOM 211 CD GLN A 12 -4.698 5.427 2.476 1.00 0.00 C ATOM 212 OE1 GLN A 12 -4.314 6.518 2.107 1.00 0.00 O ATOM 213 NE2 GLN A 12 -5.437 5.323 3.547 1.00 0.00 N ATOM 0 H GLN A 12 -3.754 3.409 -1.785 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.951 2.106 0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.239 4.797 -0.367 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.858 4.785 0.304 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.707 3.282 2.213 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.242 4.061 1.648 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.760 4.406 3.857 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.692 6.158 4.074 1.00 0.00 H new ATOM 222 N ALA A 13 -6.891 3.357 -1.835 1.00 0.00 N ATOM 223 CA ALA A 13 -8.272 3.261 -2.381 1.00 0.00 C ATOM 224 C ALA A 13 -8.603 1.798 -2.682 1.00 0.00 C ATOM 225 O ALA A 13 -9.753 1.407 -2.727 1.00 0.00 O ATOM 226 CB ALA A 13 -8.356 4.079 -3.668 1.00 0.00 C ATOM 0 H ALA A 13 -6.261 3.968 -2.355 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.984 3.647 -1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.365 4.014 -4.075 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.118 5.121 -3.453 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.645 3.687 -4.395 1.00 0.00 H new ATOM 232 N LEU A 14 -7.603 0.986 -2.892 1.00 0.00 N ATOM 233 CA LEU A 14 -7.859 -0.450 -3.195 1.00 0.00 C ATOM 234 C LEU A 14 -8.676 -1.077 -2.063 1.00 0.00 C ATOM 235 O LEU A 14 -9.666 -1.741 -2.295 1.00 0.00 O ATOM 236 CB LEU A 14 -6.524 -1.186 -3.330 1.00 0.00 C ATOM 237 CG LEU A 14 -6.335 -1.631 -4.781 1.00 0.00 C ATOM 238 CD1 LEU A 14 -6.408 -0.412 -5.702 1.00 0.00 C ATOM 239 CD2 LEU A 14 -4.969 -2.302 -4.934 1.00 0.00 C ATOM 0 H LEU A 14 -6.620 1.255 -2.867 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.416 -0.530 -4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.704 -0.534 -3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.504 -2.051 -2.667 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.120 -2.338 -5.049 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.273 -0.729 -6.736 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.380 0.068 -5.593 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.622 0.294 -5.434 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.833 -2.620 -5.968 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.184 -1.595 -4.666 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.915 -3.171 -4.278 1.00 0.00 H new ATOM 251 N GLU A 15 -8.271 -0.872 -0.839 1.00 0.00 N ATOM 252 CA GLU A 15 -9.028 -1.458 0.303 1.00 0.00 C ATOM 253 C GLU A 15 -10.165 -0.514 0.700 1.00 0.00 C ATOM 254 O GLU A 15 -11.005 -0.846 1.511 1.00 0.00 O ATOM 255 CB GLU A 15 -8.087 -1.650 1.495 1.00 0.00 C ATOM 256 CG GLU A 15 -6.931 -2.568 1.091 1.00 0.00 C ATOM 257 CD GLU A 15 -5.806 -1.734 0.477 1.00 0.00 C ATOM 258 OE1 GLU A 15 -5.620 -0.611 0.917 1.00 0.00 O ATOM 259 OE2 GLU A 15 -5.148 -2.231 -0.422 1.00 0.00 O ATOM 0 H GLU A 15 -7.450 -0.325 -0.581 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.442 -2.422 0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.701 -0.686 1.826 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.631 -2.081 2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.562 -3.110 1.962 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.278 -3.313 0.375 1.00 0.00 H new ATOM 266 N ALA A 16 -10.196 0.662 0.135 1.00 0.00 N ATOM 267 CA ALA A 16 -11.277 1.627 0.482 1.00 0.00 C ATOM 268 C ALA A 16 -12.610 1.125 -0.077 1.00 0.00 C ATOM 269 O ALA A 16 -13.605 1.074 0.617 1.00 0.00 O ATOM 270 CB ALA A 16 -10.952 2.994 -0.124 1.00 0.00 C ATOM 0 H ALA A 16 -9.520 0.996 -0.552 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.350 1.717 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.742 3.701 0.129 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.003 3.352 0.275 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.879 2.904 -1.208 1.00 0.00 H new ATOM 276 N ARG A 17 -12.639 0.757 -1.329 1.00 0.00 N ATOM 277 CA ARG A 17 -13.910 0.262 -1.928 1.00 0.00 C ATOM 278 C ARG A 17 -13.861 -1.263 -2.043 1.00 0.00 C ATOM 279 O ARG A 17 -14.108 -1.825 -3.091 1.00 0.00 O ATOM 280 CB ARG A 17 -14.090 0.877 -3.317 1.00 0.00 C ATOM 281 CG ARG A 17 -13.882 2.391 -3.234 1.00 0.00 C ATOM 282 CD ARG A 17 -13.020 2.855 -4.410 1.00 0.00 C ATOM 283 NE ARG A 17 -12.482 4.216 -4.126 1.00 0.00 N ATOM 284 CZ ARG A 17 -11.922 4.910 -5.080 1.00 0.00 C ATOM 285 NH1 ARG A 17 -10.813 4.492 -5.626 1.00 0.00 N ATOM 286 NH2 ARG A 17 -12.469 6.023 -5.487 1.00 0.00 N ATOM 0 H ARG A 17 -11.839 0.778 -1.961 1.00 0.00 H new ATOM 0 HA ARG A 17 -14.748 0.549 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -13.377 0.439 -4.016 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -15.087 0.656 -3.698 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -14.845 2.902 -3.251 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -13.400 2.651 -2.292 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.200 2.155 -4.572 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.612 2.870 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.551 4.605 -3.186 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.384 3.623 -5.308 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.376 5.034 -6.371 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.335 6.352 -5.060 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.030 6.564 -6.232 1.00 0.00 H new ATOM 300 N GLY A 18 -13.547 -1.935 -0.970 1.00 0.00 N ATOM 301 CA GLY A 18 -13.482 -3.423 -1.012 1.00 0.00 C ATOM 302 C GLY A 18 -13.187 -3.959 0.389 1.00 0.00 C ATOM 303 O GLY A 18 -12.083 -3.851 0.885 1.00 0.00 O ATOM 0 H GLY A 18 -13.332 -1.517 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -14.425 -3.829 -1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.706 -3.744 -1.707 1.00 0.00 H new ATOM 307 N THR A 19 -14.165 -4.536 1.033 1.00 0.00 N ATOM 308 CA THR A 19 -13.938 -5.077 2.402 1.00 0.00 C ATOM 309 C THR A 19 -13.470 -6.530 2.308 1.00 0.00 C ATOM 310 O THR A 19 -13.653 -7.312 3.219 1.00 0.00 O ATOM 311 CB THR A 19 -15.241 -5.011 3.202 1.00 0.00 C ATOM 312 OG1 THR A 19 -16.244 -5.763 2.532 1.00 0.00 O ATOM 313 CG2 THR A 19 -15.691 -3.555 3.329 1.00 0.00 C ATOM 0 H THR A 19 -15.111 -4.656 0.670 1.00 0.00 H new ATOM 0 HA THR A 19 -13.174 -4.482 2.903 1.00 0.00 H new ATOM 0 HB THR A 19 -15.079 -5.426 4.197 1.00 0.00 H new ATOM 0 HG1 THR A 19 -17.079 -5.724 3.044 1.00 0.00 H new ATOM 0 HG21 THR A 19 -16.619 -3.509 3.899 1.00 0.00 H new ATOM 0 HG22 THR A 19 -14.921 -2.980 3.843 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.854 -3.137 2.336 1.00 0.00 H new ATOM 321 N ASP A 20 -12.863 -6.898 1.213 1.00 0.00 N ATOM 322 CA ASP A 20 -12.380 -8.300 1.064 1.00 0.00 C ATOM 323 C ASP A 20 -10.855 -8.321 1.176 1.00 0.00 C ATOM 324 O ASP A 20 -10.166 -8.844 0.323 1.00 0.00 O ATOM 325 CB ASP A 20 -12.799 -8.845 -0.303 1.00 0.00 C ATOM 326 CG ASP A 20 -14.326 -8.879 -0.393 1.00 0.00 C ATOM 327 OD1 ASP A 20 -14.964 -8.686 0.629 1.00 0.00 O ATOM 328 OD2 ASP A 20 -14.830 -9.097 -1.482 1.00 0.00 O ATOM 0 H ASP A 20 -12.681 -6.289 0.415 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.814 -8.921 1.847 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -12.391 -8.219 -1.096 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -12.393 -9.846 -0.447 1.00 0.00 H new ATOM 333 N SER A 21 -10.322 -7.755 2.224 1.00 0.00 N ATOM 334 CA SER A 21 -8.845 -7.739 2.394 1.00 0.00 C ATOM 335 C SER A 21 -8.496 -7.067 3.724 1.00 0.00 C ATOM 336 O SER A 21 -7.501 -6.380 3.841 1.00 0.00 O ATOM 337 CB SER A 21 -8.208 -6.959 1.243 1.00 0.00 C ATOM 338 OG SER A 21 -7.002 -7.602 0.851 1.00 0.00 O ATOM 0 H SER A 21 -10.849 -7.302 2.971 1.00 0.00 H new ATOM 0 HA SER A 21 -8.465 -8.761 2.392 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.896 -6.906 0.399 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.003 -5.934 1.552 1.00 0.00 H new ATOM 0 HG SER A 21 -6.592 -7.106 0.112 1.00 0.00 H new ATOM 344 N ASN A 22 -9.309 -7.260 4.726 1.00 0.00 N ATOM 345 CA ASN A 22 -9.027 -6.633 6.048 1.00 0.00 C ATOM 346 C ASN A 22 -8.136 -7.555 6.873 1.00 0.00 C ATOM 347 O ASN A 22 -8.000 -7.405 8.071 1.00 0.00 O ATOM 348 CB ASN A 22 -10.339 -6.404 6.790 1.00 0.00 C ATOM 349 CG ASN A 22 -10.959 -7.754 7.159 1.00 0.00 C ATOM 350 OD1 ASN A 22 -10.492 -8.788 6.726 1.00 0.00 O ATOM 351 ND2 ASN A 22 -11.999 -7.786 7.946 1.00 0.00 N ATOM 0 H ASN A 22 -10.157 -7.825 4.686 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.520 -5.680 5.895 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -10.162 -5.815 7.690 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -11.027 -5.834 6.166 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.420 -8.680 8.198 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.391 -6.917 8.309 1.00 0.00 H new ATOM 358 N ALA A 23 -7.533 -8.507 6.235 1.00 0.00 N ATOM 359 CA ALA A 23 -6.648 -9.453 6.960 1.00 0.00 C ATOM 360 C ALA A 23 -5.252 -9.432 6.334 1.00 0.00 C ATOM 361 O ALA A 23 -4.251 -9.431 7.023 1.00 0.00 O ATOM 362 CB ALA A 23 -7.231 -10.863 6.864 1.00 0.00 C ATOM 0 H ALA A 23 -7.614 -8.674 5.232 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.577 -9.157 8.007 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.584 -11.561 7.395 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.225 -10.877 7.311 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.300 -11.158 5.817 1.00 0.00 H new ATOM 368 N GLU A 24 -5.176 -9.422 5.031 1.00 0.00 N ATOM 369 CA GLU A 24 -3.850 -9.409 4.360 1.00 0.00 C ATOM 370 C GLU A 24 -3.258 -7.999 4.406 1.00 0.00 C ATOM 371 O GLU A 24 -2.192 -7.748 3.879 1.00 0.00 O ATOM 372 CB GLU A 24 -4.015 -9.848 2.905 1.00 0.00 C ATOM 373 CG GLU A 24 -4.285 -11.353 2.855 1.00 0.00 C ATOM 374 CD GLU A 24 -3.195 -12.092 3.633 1.00 0.00 C ATOM 375 OE1 GLU A 24 -2.088 -11.583 3.690 1.00 0.00 O ATOM 376 OE2 GLU A 24 -3.486 -13.154 4.158 1.00 0.00 O ATOM 0 H GLU A 24 -5.979 -9.422 4.402 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.178 -10.095 4.875 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.838 -9.304 2.441 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.115 -9.610 2.338 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.264 -11.572 3.282 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.304 -11.696 1.820 1.00 0.00 H new ATOM 383 N LEU A 25 -3.936 -7.076 5.030 1.00 0.00 N ATOM 384 CA LEU A 25 -3.405 -5.686 5.105 1.00 0.00 C ATOM 385 C LEU A 25 -1.969 -5.717 5.634 1.00 0.00 C ATOM 386 O LEU A 25 -1.133 -4.930 5.236 1.00 0.00 O ATOM 387 CB LEU A 25 -4.278 -4.856 6.048 1.00 0.00 C ATOM 388 CG LEU A 25 -5.469 -4.291 5.273 1.00 0.00 C ATOM 389 CD1 LEU A 25 -6.575 -3.896 6.253 1.00 0.00 C ATOM 390 CD2 LEU A 25 -5.023 -3.058 4.485 1.00 0.00 C ATOM 0 H LEU A 25 -4.834 -7.224 5.491 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.417 -5.238 4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.628 -5.474 6.875 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.694 -4.044 6.482 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.847 -5.047 4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.424 -3.493 5.701 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.892 -4.773 6.817 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.198 -3.139 6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.871 -2.654 3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.646 -2.303 5.174 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.234 -3.338 3.787 1.00 0.00 H new ATOM 402 N ARG A 26 -1.675 -6.622 6.527 1.00 0.00 N ATOM 403 CA ARG A 26 -0.293 -6.704 7.079 1.00 0.00 C ATOM 404 C ARG A 26 0.652 -7.239 6.002 1.00 0.00 C ATOM 405 O ARG A 26 1.752 -6.754 5.831 1.00 0.00 O ATOM 406 CB ARG A 26 -0.276 -7.645 8.285 1.00 0.00 C ATOM 407 CG ARG A 26 -0.392 -6.828 9.572 1.00 0.00 C ATOM 408 CD ARG A 26 -1.800 -6.240 9.679 1.00 0.00 C ATOM 409 NE ARG A 26 -1.722 -4.867 10.254 1.00 0.00 N ATOM 410 CZ ARG A 26 -2.740 -4.057 10.150 1.00 0.00 C ATOM 411 NH1 ARG A 26 -3.950 -4.536 10.053 1.00 0.00 N ATOM 412 NH2 ARG A 26 -2.548 -2.766 10.141 1.00 0.00 N ATOM 0 H ARG A 26 -2.332 -7.308 6.898 1.00 0.00 H new ATOM 0 HA ARG A 26 0.032 -5.712 7.391 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.100 -8.355 8.217 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.646 -8.227 8.293 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.184 -7.459 10.436 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.349 -6.028 9.575 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.268 -6.208 8.695 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.424 -6.875 10.308 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.873 -4.560 10.729 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.101 -5.545 10.058 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.745 -3.902 9.972 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.603 -2.390 10.215 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.343 -2.133 10.060 1.00 0.00 H new ATOM 426 N ALA A 27 0.231 -8.237 5.275 1.00 0.00 N ATOM 427 CA ALA A 27 1.104 -8.801 4.211 1.00 0.00 C ATOM 428 C ALA A 27 1.437 -7.706 3.196 1.00 0.00 C ATOM 429 O ALA A 27 2.484 -7.715 2.580 1.00 0.00 O ATOM 430 CB ALA A 27 0.373 -9.946 3.507 1.00 0.00 C ATOM 0 H ALA A 27 -0.680 -8.685 5.373 1.00 0.00 H new ATOM 0 HA ALA A 27 2.025 -9.178 4.655 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.012 -10.360 2.727 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.133 -10.725 4.231 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.548 -9.570 3.061 1.00 0.00 H new ATOM 436 N MET A 28 0.555 -6.760 3.019 1.00 0.00 N ATOM 437 CA MET A 28 0.822 -5.663 2.045 1.00 0.00 C ATOM 438 C MET A 28 2.042 -4.863 2.503 1.00 0.00 C ATOM 439 O MET A 28 2.785 -4.333 1.701 1.00 0.00 O ATOM 440 CB MET A 28 -0.394 -4.737 1.969 1.00 0.00 C ATOM 441 CG MET A 28 -0.188 -3.715 0.849 1.00 0.00 C ATOM 442 SD MET A 28 0.085 -4.580 -0.717 1.00 0.00 S ATOM 443 CE MET A 28 -0.299 -3.191 -1.813 1.00 0.00 C ATOM 0 H MET A 28 -0.339 -6.699 3.507 1.00 0.00 H new ATOM 0 HA MET A 28 1.014 -6.091 1.061 1.00 0.00 H new ATOM 0 HB2 MET A 28 -1.297 -5.319 1.783 1.00 0.00 H new ATOM 0 HB3 MET A 28 -0.535 -4.225 2.921 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.060 -3.065 0.770 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.666 -3.077 1.077 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.973 -3.525 -2.602 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.777 -2.397 -1.240 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.622 -2.814 -2.258 1.00 0.00 H new ATOM 453 N GLU A 29 2.255 -4.771 3.787 1.00 0.00 N ATOM 454 CA GLU A 29 3.428 -4.006 4.294 1.00 0.00 C ATOM 455 C GLU A 29 4.716 -4.696 3.841 1.00 0.00 C ATOM 456 O GLU A 29 5.647 -4.058 3.390 1.00 0.00 O ATOM 457 CB GLU A 29 3.383 -3.954 5.823 1.00 0.00 C ATOM 458 CG GLU A 29 4.380 -2.909 6.328 1.00 0.00 C ATOM 459 CD GLU A 29 3.730 -1.524 6.296 1.00 0.00 C ATOM 460 OE1 GLU A 29 3.105 -1.162 7.278 1.00 0.00 O ATOM 461 OE2 GLU A 29 3.870 -0.849 5.289 1.00 0.00 O ATOM 0 H GLU A 29 1.667 -5.193 4.506 1.00 0.00 H new ATOM 0 HA GLU A 29 3.401 -2.991 3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.377 -3.704 6.159 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.624 -4.933 6.238 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.694 -3.151 7.343 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.276 -2.916 5.707 1.00 0.00 H new ATOM 468 N ALA A 30 4.779 -5.995 3.957 1.00 0.00 N ATOM 469 CA ALA A 30 6.003 -6.723 3.532 1.00 0.00 C ATOM 470 C ALA A 30 6.307 -6.396 2.069 1.00 0.00 C ATOM 471 O ALA A 30 7.376 -5.924 1.736 1.00 0.00 O ATOM 472 CB ALA A 30 5.770 -8.226 3.683 1.00 0.00 C ATOM 0 H ALA A 30 4.033 -6.582 4.329 1.00 0.00 H new ATOM 0 HA ALA A 30 6.846 -6.419 4.152 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.665 -8.766 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.550 -8.457 4.725 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.929 -8.528 3.059 1.00 0.00 H new ATOM 478 N LYS A 31 5.373 -6.644 1.191 1.00 0.00 N ATOM 479 CA LYS A 31 5.604 -6.348 -0.249 1.00 0.00 C ATOM 480 C LYS A 31 5.842 -4.847 -0.429 1.00 0.00 C ATOM 481 O LYS A 31 6.456 -4.416 -1.384 1.00 0.00 O ATOM 482 CB LYS A 31 4.377 -6.771 -1.060 1.00 0.00 C ATOM 483 CG LYS A 31 4.410 -8.284 -1.287 1.00 0.00 C ATOM 484 CD LYS A 31 3.355 -8.958 -0.407 1.00 0.00 C ATOM 485 CE LYS A 31 3.042 -10.350 -0.959 1.00 0.00 C ATOM 486 NZ LYS A 31 1.584 -10.625 -0.816 1.00 0.00 N ATOM 0 H LYS A 31 4.459 -7.040 1.411 1.00 0.00 H new ATOM 0 HA LYS A 31 6.477 -6.899 -0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.465 -6.492 -0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.363 -6.249 -2.017 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.220 -8.509 -2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.399 -8.676 -1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.717 -9.035 0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.448 -8.354 -0.381 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.333 -10.411 -2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.619 -11.104 -0.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.371 -11.571 -1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.320 -10.583 0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.043 -9.912 -1.346 1.00 0.00 H new ATOM 500 N LEU A 32 5.359 -4.049 0.484 1.00 0.00 N ATOM 501 CA LEU A 32 5.556 -2.578 0.367 1.00 0.00 C ATOM 502 C LEU A 32 7.050 -2.267 0.258 1.00 0.00 C ATOM 503 O LEU A 32 7.480 -1.535 -0.611 1.00 0.00 O ATOM 504 CB LEU A 32 4.981 -1.887 1.606 1.00 0.00 C ATOM 505 CG LEU A 32 4.297 -0.584 1.192 1.00 0.00 C ATOM 506 CD1 LEU A 32 2.885 -0.886 0.686 1.00 0.00 C ATOM 507 CD2 LEU A 32 4.216 0.352 2.401 1.00 0.00 C ATOM 0 H LEU A 32 4.837 -4.353 1.306 1.00 0.00 H new ATOM 0 HA LEU A 32 5.045 -2.214 -0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.266 -2.543 2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.776 -1.681 2.323 1.00 0.00 H new ATOM 0 HG LEU A 32 4.872 -0.107 0.398 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.398 0.043 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.942 -1.555 -0.173 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.308 -1.362 1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.729 1.282 2.109 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.640 -0.126 3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.222 0.567 2.763 1.00 0.00 H new ATOM 519 N LYS A 33 7.846 -2.815 1.135 1.00 0.00 N ATOM 520 CA LYS A 33 9.311 -2.549 1.084 1.00 0.00 C ATOM 521 C LYS A 33 9.838 -2.847 -0.322 1.00 0.00 C ATOM 522 O LYS A 33 10.783 -2.238 -0.784 1.00 0.00 O ATOM 523 CB LYS A 33 10.026 -3.445 2.097 1.00 0.00 C ATOM 524 CG LYS A 33 10.806 -2.579 3.088 1.00 0.00 C ATOM 525 CD LYS A 33 10.929 -3.315 4.424 1.00 0.00 C ATOM 526 CE LYS A 33 12.407 -3.483 4.782 1.00 0.00 C ATOM 527 NZ LYS A 33 13.039 -4.451 3.842 1.00 0.00 N ATOM 0 H LYS A 33 7.544 -3.436 1.886 1.00 0.00 H new ATOM 0 HA LYS A 33 9.498 -1.503 1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.300 -4.060 2.629 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.704 -4.125 1.581 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.796 -2.356 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.298 -1.625 3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.416 -2.757 5.207 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.447 -4.290 4.359 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.917 -2.521 4.728 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.506 -3.839 5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.963 -4.747 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.425 -5.284 3.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.171 -3.999 2.915 1.00 0.00 H new ATOM 541 N ALA A 34 9.235 -3.780 -1.006 1.00 0.00 N ATOM 542 CA ALA A 34 9.703 -4.117 -2.381 1.00 0.00 C ATOM 543 C ALA A 34 9.405 -2.949 -3.323 1.00 0.00 C ATOM 544 O ALA A 34 10.180 -2.637 -4.205 1.00 0.00 O ATOM 545 CB ALA A 34 8.973 -5.368 -2.873 1.00 0.00 C ATOM 0 H ALA A 34 8.439 -4.324 -0.673 1.00 0.00 H new ATOM 0 HA ALA A 34 10.777 -4.304 -2.364 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.314 -5.616 -3.878 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.185 -6.200 -2.202 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.899 -5.180 -2.890 1.00 0.00 H new ATOM 551 N GLU A 35 8.286 -2.301 -3.146 1.00 0.00 N ATOM 552 CA GLU A 35 7.940 -1.155 -4.034 1.00 0.00 C ATOM 553 C GLU A 35 8.853 0.033 -3.720 1.00 0.00 C ATOM 554 O GLU A 35 9.346 0.700 -4.607 1.00 0.00 O ATOM 555 CB GLU A 35 6.482 -0.754 -3.800 1.00 0.00 C ATOM 556 CG GLU A 35 5.559 -1.872 -4.288 1.00 0.00 C ATOM 557 CD GLU A 35 4.165 -1.301 -4.556 1.00 0.00 C ATOM 558 OE1 GLU A 35 4.088 -0.183 -5.038 1.00 0.00 O ATOM 559 OE2 GLU A 35 3.200 -1.991 -4.274 1.00 0.00 O ATOM 0 H GLU A 35 7.597 -2.515 -2.425 1.00 0.00 H new ATOM 0 HA GLU A 35 8.076 -1.449 -5.075 1.00 0.00 H new ATOM 0 HB2 GLU A 35 6.312 -0.564 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.259 0.172 -4.329 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.961 -2.320 -5.197 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.502 -2.664 -3.541 1.00 0.00 H new ATOM 566 N ILE A 36 9.079 0.305 -2.464 1.00 0.00 N ATOM 567 CA ILE A 36 9.956 1.451 -2.095 1.00 0.00 C ATOM 568 C ILE A 36 11.346 1.249 -2.699 1.00 0.00 C ATOM 569 O ILE A 36 11.944 2.165 -3.229 1.00 0.00 O ATOM 570 CB ILE A 36 10.068 1.538 -0.572 1.00 0.00 C ATOM 571 CG1 ILE A 36 8.712 1.934 0.018 1.00 0.00 C ATOM 572 CG2 ILE A 36 11.112 2.591 -0.197 1.00 0.00 C ATOM 573 CD1 ILE A 36 8.709 1.661 1.523 1.00 0.00 C ATOM 0 H ILE A 36 8.694 -0.217 -1.677 1.00 0.00 H new ATOM 0 HA ILE A 36 9.525 2.375 -2.481 1.00 0.00 H new ATOM 0 HB ILE A 36 10.369 0.569 -0.174 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.516 2.989 -0.171 1.00 0.00 H new ATOM 0 HG13 ILE A 36 7.915 1.370 -0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 36 11.192 2.653 0.888 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.078 2.311 -0.617 1.00 0.00 H new ATOM 0 HG23 ILE A 36 10.811 3.560 -0.595 1.00 0.00 H new ATOM 0 HD11 ILE A 36 7.743 1.943 1.942 1.00 0.00 H new ATOM 0 HD12 ILE A 36 8.886 0.600 1.701 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.496 2.245 2.000 1.00 0.00 H new ATOM 585 N GLN A 37 11.865 0.056 -2.622 1.00 0.00 N ATOM 586 CA GLN A 37 13.217 -0.209 -3.190 1.00 0.00 C ATOM 587 C GLN A 37 13.259 0.257 -4.647 1.00 0.00 C ATOM 588 O GLN A 37 13.918 1.221 -4.982 1.00 0.00 O ATOM 589 CB GLN A 37 13.514 -1.708 -3.124 1.00 0.00 C ATOM 590 CG GLN A 37 15.023 -1.936 -3.239 1.00 0.00 C ATOM 591 CD GLN A 37 15.302 -2.971 -4.329 1.00 0.00 C ATOM 592 OE1 GLN A 37 15.121 -4.154 -4.121 1.00 0.00 O ATOM 593 NE2 GLN A 37 15.738 -2.572 -5.493 1.00 0.00 N ATOM 0 H GLN A 37 11.411 -0.749 -2.190 1.00 0.00 H new ATOM 0 HA GLN A 37 13.966 0.334 -2.614 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.144 -2.122 -2.186 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.995 -2.228 -3.929 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.526 -0.998 -3.476 1.00 0.00 H new ATOM 0 HG3 GLN A 37 15.423 -2.280 -2.285 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.890 -1.579 -5.668 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.927 -3.254 -6.228 1.00 0.00 H new ATOM 602 N LYS A 38 12.561 -0.421 -5.517 1.00 0.00 N ATOM 603 CA LYS A 38 12.563 -0.015 -6.950 1.00 0.00 C ATOM 604 C LYS A 38 12.163 1.457 -7.064 1.00 0.00 C ATOM 605 O LYS A 38 12.300 2.057 -8.112 1.00 0.00 O ATOM 606 CB LYS A 38 11.564 -0.876 -7.726 1.00 0.00 C ATOM 607 CG LYS A 38 11.922 -2.353 -7.553 1.00 0.00 C ATOM 608 CD LYS A 38 11.178 -3.185 -8.600 1.00 0.00 C ATOM 609 CE LYS A 38 12.133 -4.215 -9.205 1.00 0.00 C ATOM 610 NZ LYS A 38 12.508 -5.214 -8.164 1.00 0.00 N ATOM 0 H LYS A 38 11.990 -1.237 -5.297 1.00 0.00 H new ATOM 0 HA LYS A 38 13.561 -0.154 -7.365 1.00 0.00 H new ATOM 0 HB2 LYS A 38 10.552 -0.691 -7.366 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.580 -0.608 -8.782 1.00 0.00 H new ATOM 0 HG2 LYS A 38 12.998 -2.492 -7.660 1.00 0.00 H new ATOM 0 HG3 LYS A 38 11.655 -2.688 -6.551 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.326 -3.688 -8.142 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.783 -2.536 -9.382 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.659 -4.714 -10.050 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.025 -3.719 -9.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 13.001 -6.013 -8.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 13.135 -4.768 -7.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.650 -5.559 -7.689 1.00 0.00 H new HETATM 624 N NH2 A 39 11.647 2.063 -6.029 1.00 0.00 N TER 627 NH2 A 39