USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 246 hydrogens (14 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 7 CSU H2 : A 7 CSU N : A 6 THR C :(H bumps) USER MOD Set 1.1: A 25 THR OG1 : rot 180:sc= 0.0074 USER MOD Set 1.2: A 26 ASN : amide:sc= 1.1 K(o=2.7,f=0.54) USER MOD Set 1.3: A 29 SER OG : rot 4:sc= 1.61 USER MOD Set 2.1: A 18 LYS NZ :NH3+ 151:sc= 1.55 (180deg=1.01) USER MOD Set 2.2: A 22 TYR OH : rot -15:sc= 0.749 USER MOD Single : A 1 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.251 X(o=-0.25,f=-0.33) USER MOD Single : A 5 SER OG : rot 101:sc= 0.0783 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0492 USER MOD Single : A 7 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -138:sc= 0.0849 (180deg=-2.18!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HE2:sc= 0.975 K(o=0.98,f=-3.7!) USER MOD Single : A 20 GLN : amide:sc= -0.315 X(o=-0.32,f=-0.13) USER MOD Single : A 21 THR OG1 : rot 30:sc= 1.2 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 52:sc= 0.581 USER MOD ----------------------------------------------------------------- HETATM 1 N CSU A 1 -14.106 -8.634 -8.150 1.00 1.00 N HETATM 2 CA CSU A 1 -14.948 -7.959 -9.137 1.00 1.00 C HETATM 3 CB CSU A 1 -15.124 -8.828 -10.388 1.00 1.00 C HETATM 4 SG CSU A 1 -16.219 -10.229 -10.038 1.00 1.00 S HETATM 5 S CSU A 1 -16.184 -11.070 -11.887 1.00 1.00 S HETATM 6 C CSU A 1 -16.311 -7.575 -8.552 1.00 1.00 C HETATM 7 O CSU A 1 -16.945 -6.636 -9.026 1.00 1.00 O HETATM 8 OD1 CSU A 1 -16.876 -10.205 -12.826 1.00 1.00 O HETATM 9 OD2 CSU A 1 -14.845 -11.555 -12.161 1.00 1.00 O HETATM 10 OD3 CSU A 1 -17.048 -12.274 -11.629 1.00 1.00 O HETATM 0 HD2 CSU A 1 -14.821 -11.963 -13.052 1.00 1.00 H new HETATM 0 HB3 CSU A 1 -15.538 -8.229 -11.199 1.00 1.00 H new HETATM 0 HB2 CSU A 1 -14.153 -9.192 -10.724 1.00 1.00 H new HETATM 0 HA CSU A 1 -14.440 -7.038 -9.422 1.00 1.00 H new HETATM 0 H2 CSU A 1 -13.897 -8.179 -7.261 1.00 1.00 H new HETATM 0 H CSU A 1 -13.728 -9.560 -8.350 1.00 1.00 H new ATOM 18 N SER A 2 -16.757 -8.286 -7.511 1.00 1.00 N ATOM 19 CA SER A 2 -18.011 -8.010 -6.822 1.00 1.00 C ATOM 20 C SER A 2 -17.863 -8.442 -5.360 1.00 1.00 C ATOM 21 O SER A 2 -18.752 -9.056 -4.778 1.00 1.00 O ATOM 22 CB SER A 2 -19.156 -8.732 -7.554 1.00 1.00 C ATOM 23 OG SER A 2 -20.397 -8.103 -7.301 1.00 1.00 O ATOM 0 H SER A 2 -16.246 -9.079 -7.122 1.00 1.00 H new ATOM 0 HA SER A 2 -18.252 -6.947 -6.829 1.00 1.00 H new ATOM 0 HB2 SER A 2 -18.960 -8.738 -8.626 1.00 1.00 H new ATOM 0 HB3 SER A 2 -19.199 -9.772 -7.232 1.00 1.00 H new ATOM 0 HG SER A 2 -21.108 -8.579 -7.778 1.00 1.00 H new ATOM 29 N ASN A 3 -16.693 -8.159 -4.775 1.00 1.00 N ATOM 30 CA ASN A 3 -16.296 -8.679 -3.474 1.00 1.00 C ATOM 31 C ASN A 3 -15.434 -7.630 -2.780 1.00 1.00 C ATOM 32 O ASN A 3 -14.206 -7.694 -2.848 1.00 1.00 O ATOM 33 CB ASN A 3 -15.525 -9.997 -3.647 1.00 1.00 C ATOM 34 CG ASN A 3 -16.374 -11.094 -4.282 1.00 1.00 C ATOM 35 OD1 ASN A 3 -16.373 -11.252 -5.501 1.00 1.00 O ATOM 36 ND2 ASN A 3 -17.110 -11.852 -3.471 1.00 1.00 N ATOM 0 H ASN A 3 -15.991 -7.554 -5.202 1.00 1.00 H new ATOM 0 HA ASN A 3 -17.175 -8.886 -2.864 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -14.645 -9.820 -4.265 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -15.169 -10.336 -2.674 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -17.697 -12.591 -3.857 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -17.087 -11.693 -2.464 1.00 1.00 H new ATOM 43 N LEU A 4 -16.085 -6.662 -2.126 1.00 1.00 N ATOM 44 CA LEU A 4 -15.425 -5.552 -1.442 1.00 1.00 C ATOM 45 C LEU A 4 -14.261 -6.048 -0.585 1.00 1.00 C ATOM 46 O LEU A 4 -13.149 -5.554 -0.734 1.00 1.00 O ATOM 47 CB LEU A 4 -16.435 -4.764 -0.589 1.00 1.00 C ATOM 48 CG LEU A 4 -17.148 -3.617 -1.331 1.00 1.00 C ATOM 49 CD1 LEU A 4 -16.198 -2.442 -1.604 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.822 -4.075 -2.631 1.00 1.00 C ATOM 0 H LEU A 4 -17.102 -6.630 -2.058 1.00 1.00 H new ATOM 0 HA LEU A 4 -15.019 -4.882 -2.200 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.187 -5.456 -0.209 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.916 -4.352 0.276 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.938 -3.275 -0.662 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.737 -1.653 -2.129 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.817 -2.055 -0.659 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.365 -2.783 -2.219 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.307 -3.224 -3.109 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -17.071 -4.489 -3.304 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.567 -4.838 -2.405 1.00 1.00 H new ATOM 62 N SER A 5 -14.501 -7.025 0.291 1.00 1.00 N ATOM 63 CA SER A 5 -13.495 -7.595 1.171 1.00 1.00 C ATOM 64 C SER A 5 -12.247 -8.017 0.388 1.00 1.00 C ATOM 65 O SER A 5 -11.144 -7.546 0.658 1.00 1.00 O ATOM 66 CB SER A 5 -14.134 -8.771 1.922 1.00 1.00 C ATOM 67 OG SER A 5 -15.496 -8.467 2.183 1.00 1.00 O ATOM 0 H SER A 5 -15.422 -7.447 0.406 1.00 1.00 H new ATOM 0 HA SER A 5 -13.157 -6.850 1.891 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.059 -9.682 1.329 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.603 -8.954 2.856 1.00 1.00 H new ATOM 0 HG SER A 5 -16.065 -8.928 1.532 1.00 1.00 H new ATOM 73 N THR A 6 -12.427 -8.896 -0.600 1.00 1.00 N ATOM 74 CA THR A 6 -11.347 -9.394 -1.435 1.00 1.00 C ATOM 75 C THR A 6 -10.628 -8.231 -2.119 1.00 1.00 C ATOM 76 O THR A 6 -9.402 -8.153 -2.087 1.00 1.00 O ATOM 77 CB THR A 6 -11.943 -10.376 -2.450 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.900 -11.183 -1.790 1.00 1.00 O ATOM 79 CG2 THR A 6 -10.870 -11.261 -3.091 1.00 1.00 C ATOM 0 H THR A 6 -13.340 -9.283 -0.841 1.00 1.00 H new ATOM 0 HA THR A 6 -10.602 -9.915 -0.833 1.00 1.00 H new ATOM 0 HB THR A 6 -12.409 -9.803 -3.251 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.291 -11.815 -2.429 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.337 -11.941 -3.803 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.144 -10.635 -3.610 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.364 -11.838 -2.317 1.00 1.00 H new HETATM 87 N CSU A 7 -11.390 -7.317 -2.723 1.00 1.00 N HETATM 88 CA CSU A 7 -10.842 -6.170 -3.432 1.00 1.00 C HETATM 89 CB CSU A 7 -11.976 -5.333 -4.032 1.00 1.00 C HETATM 90 SG CSU A 7 -11.245 -3.879 -4.826 1.00 1.00 S HETATM 91 S CSU A 7 -12.970 -3.038 -5.495 1.00 1.00 S HETATM 92 C CSU A 7 -9.962 -5.327 -2.509 1.00 1.00 C HETATM 93 O CSU A 7 -8.795 -5.085 -2.818 1.00 1.00 O HETATM 94 OD1 CSU A 7 -13.536 -3.866 -6.545 1.00 1.00 O HETATM 95 OD2 CSU A 7 -13.766 -2.623 -4.357 1.00 1.00 O HETATM 96 OD3 CSU A 7 -12.411 -1.792 -6.125 1.00 1.00 O HETATM 0 HD2 CSU A 7 -14.600 -2.215 -4.672 1.00 1.00 H new HETATM 0 HB3 CSU A 7 -12.539 -5.920 -4.758 1.00 1.00 H new HETATM 0 HB2 CSU A 7 -12.677 -5.030 -3.255 1.00 1.00 H new HETATM 0 HA CSU A 7 -10.212 -6.530 -4.245 1.00 1.00 H new HETATM 0 H CSU A 7 -12.399 -7.459 -2.686 1.00 1.00 H new ATOM 102 N VAL A 8 -10.505 -4.893 -1.367 1.00 1.00 N ATOM 103 CA VAL A 8 -9.786 -4.014 -0.459 1.00 1.00 C ATOM 104 C VAL A 8 -8.573 -4.732 0.135 1.00 1.00 C ATOM 105 O VAL A 8 -7.501 -4.139 0.201 1.00 1.00 O ATOM 106 CB VAL A 8 -10.724 -3.370 0.582 1.00 1.00 C ATOM 107 CG1 VAL A 8 -11.148 -4.315 1.712 1.00 1.00 C ATOM 108 CG2 VAL A 8 -10.061 -2.132 1.197 1.00 1.00 C ATOM 0 H VAL A 8 -11.444 -5.141 -1.055 1.00 1.00 H new ATOM 0 HA VAL A 8 -9.388 -3.170 -1.023 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.627 -3.102 0.034 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.806 -3.786 2.401 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.676 -5.171 1.292 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -10.264 -4.661 2.248 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.733 -1.686 1.930 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -9.131 -2.422 1.686 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.847 -1.406 0.412 1.00 1.00 H new ATOM 118 N LEU A 9 -8.703 -6.006 0.525 1.00 1.00 N ATOM 119 CA LEU A 9 -7.557 -6.783 0.990 1.00 1.00 C ATOM 120 C LEU A 9 -6.473 -6.833 -0.089 1.00 1.00 C ATOM 121 O LEU A 9 -5.308 -6.535 0.185 1.00 1.00 O ATOM 122 CB LEU A 9 -7.992 -8.203 1.386 1.00 1.00 C ATOM 123 CG LEU A 9 -8.810 -8.262 2.689 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.485 -9.634 2.804 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.928 -8.041 3.924 1.00 1.00 C ATOM 0 H LEU A 9 -9.587 -6.515 0.527 1.00 1.00 H new ATOM 0 HA LEU A 9 -7.143 -6.294 1.872 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.584 -8.630 0.577 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -7.105 -8.827 1.496 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.554 -7.466 2.651 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -10.065 -9.678 3.726 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.147 -9.786 1.951 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.724 -10.414 2.816 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.542 -8.090 4.823 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -7.161 -8.814 3.966 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.453 -7.062 3.862 1.00 1.00 H new ATOM 137 N GLY A 10 -6.866 -7.204 -1.312 1.00 1.00 N ATOM 138 CA GLY A 10 -5.972 -7.259 -2.456 1.00 1.00 C ATOM 139 C GLY A 10 -5.225 -5.940 -2.624 1.00 1.00 C ATOM 140 O GLY A 10 -3.991 -5.907 -2.596 1.00 1.00 O ATOM 0 H GLY A 10 -7.825 -7.476 -1.530 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.258 -8.072 -2.326 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.543 -7.476 -3.359 1.00 1.00 H new ATOM 144 N LYS A 11 -5.983 -4.843 -2.742 1.00 1.00 N ATOM 145 CA LYS A 11 -5.405 -3.515 -2.838 1.00 1.00 C ATOM 146 C LYS A 11 -4.465 -3.266 -1.671 1.00 1.00 C ATOM 147 O LYS A 11 -3.288 -3.081 -1.919 1.00 1.00 O ATOM 148 CB LYS A 11 -6.457 -2.398 -2.934 1.00 1.00 C ATOM 149 CG LYS A 11 -7.113 -2.366 -4.324 1.00 1.00 C ATOM 150 CD LYS A 11 -7.779 -1.024 -4.661 1.00 1.00 C ATOM 151 CE LYS A 11 -6.811 0.014 -5.268 1.00 1.00 C ATOM 152 NZ LYS A 11 -5.893 0.633 -4.282 1.00 1.00 N ATOM 0 H LYS A 11 -7.002 -4.859 -2.773 1.00 1.00 H new ATOM 0 HA LYS A 11 -4.844 -3.485 -3.772 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.222 -2.549 -2.172 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -5.988 -1.436 -2.729 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.357 -2.586 -5.078 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -7.860 -3.157 -4.382 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.595 -1.199 -5.362 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -8.220 -0.610 -3.755 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -6.220 -0.468 -6.047 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.393 0.800 -5.750 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -5.818 1.653 -4.470 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -6.263 0.484 -3.322 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -4.952 0.197 -4.362 1.00 1.00 H new ATOM 166 N LEU A 12 -4.945 -3.241 -0.426 1.00 1.00 N ATOM 167 CA LEU A 12 -4.109 -2.957 0.736 1.00 1.00 C ATOM 168 C LEU A 12 -2.795 -3.738 0.676 1.00 1.00 C ATOM 169 O LEU A 12 -1.725 -3.147 0.808 1.00 1.00 O ATOM 170 CB LEU A 12 -4.868 -3.257 2.037 1.00 1.00 C ATOM 171 CG LEU A 12 -5.991 -2.251 2.346 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.851 -2.807 3.486 1.00 1.00 C ATOM 173 CD2 LEU A 12 -5.438 -0.880 2.758 1.00 1.00 C ATOM 0 H LEU A 12 -5.923 -3.417 -0.198 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.864 -1.895 0.722 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -5.296 -4.258 1.975 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -4.161 -3.264 2.866 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.581 -2.114 1.440 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.651 -2.103 3.715 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -7.283 -3.761 3.184 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -6.232 -2.953 4.371 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.265 -0.202 2.967 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.824 -0.989 3.652 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.831 -0.474 1.948 1.00 1.00 H new ATOM 185 N SER A 13 -2.874 -5.049 0.435 1.00 1.00 N ATOM 186 CA SER A 13 -1.702 -5.904 0.309 1.00 1.00 C ATOM 187 C SER A 13 -0.736 -5.360 -0.756 1.00 1.00 C ATOM 188 O SER A 13 0.421 -5.047 -0.465 1.00 1.00 O ATOM 189 CB SER A 13 -2.145 -7.342 -0.001 1.00 1.00 C ATOM 190 OG SER A 13 -1.029 -8.214 -0.014 1.00 1.00 O ATOM 0 H SER A 13 -3.758 -5.545 0.322 1.00 1.00 H new ATOM 0 HA SER A 13 -1.158 -5.910 1.254 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.866 -7.676 0.746 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.649 -7.373 -0.967 1.00 1.00 H new ATOM 0 HG SER A 13 -1.329 -9.126 -0.211 1.00 1.00 H new ATOM 196 N GLN A 14 -1.204 -5.219 -2.001 1.00 1.00 N ATOM 197 CA GLN A 14 -0.359 -4.744 -3.090 1.00 1.00 C ATOM 198 C GLN A 14 0.194 -3.346 -2.781 1.00 1.00 C ATOM 199 O GLN A 14 1.399 -3.113 -2.857 1.00 1.00 O ATOM 200 CB GLN A 14 -1.144 -4.771 -4.408 1.00 1.00 C ATOM 201 CG GLN A 14 -1.498 -6.206 -4.822 1.00 1.00 C ATOM 202 CD GLN A 14 -2.344 -6.216 -6.091 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.563 -6.352 -6.034 1.00 1.00 O ATOM 204 NE2 GLN A 14 -1.713 -6.064 -7.252 1.00 1.00 N ATOM 0 H GLN A 14 -2.164 -5.428 -2.275 1.00 1.00 H new ATOM 0 HA GLN A 14 0.498 -5.409 -3.195 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.058 -4.186 -4.301 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.554 -4.299 -5.194 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.584 -6.777 -4.986 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.041 -6.698 -4.015 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -0.699 -5.953 -7.271 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -2.243 -6.058 -8.124 1.00 1.00 H new ATOM 213 N GLU A 15 -0.704 -2.429 -2.431 1.00 1.00 N ATOM 214 CA GLU A 15 -0.463 -1.032 -2.146 1.00 1.00 C ATOM 215 C GLU A 15 0.631 -0.884 -1.088 1.00 1.00 C ATOM 216 O GLU A 15 1.624 -0.203 -1.335 1.00 1.00 O ATOM 217 CB GLU A 15 -1.775 -0.357 -1.714 1.00 1.00 C ATOM 218 CG GLU A 15 -1.875 1.121 -2.115 1.00 1.00 C ATOM 219 CD GLU A 15 -2.348 1.317 -3.550 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.440 0.797 -3.887 1.00 1.00 O ATOM 221 OE2 GLU A 15 -1.619 2.012 -4.291 1.00 1.00 O ATOM 0 H GLU A 15 -1.691 -2.669 -2.334 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.109 -0.532 -3.048 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.613 -0.900 -2.152 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.874 -0.437 -0.631 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -2.562 1.630 -1.439 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -0.900 1.592 -1.992 1.00 1.00 H new ATOM 228 N LEU A 16 0.491 -1.543 0.068 1.00 1.00 N ATOM 229 CA LEU A 16 1.517 -1.483 1.100 1.00 1.00 C ATOM 230 C LEU A 16 2.816 -2.130 0.610 1.00 1.00 C ATOM 231 O LEU A 16 3.904 -1.603 0.861 1.00 1.00 O ATOM 232 CB LEU A 16 1.008 -1.986 2.465 1.00 1.00 C ATOM 233 CG LEU A 16 0.856 -3.505 2.655 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.153 -4.169 3.139 1.00 1.00 C ATOM 235 CD2 LEU A 16 -0.225 -3.787 3.705 1.00 1.00 C ATOM 0 H LEU A 16 -0.318 -2.118 0.306 1.00 1.00 H new ATOM 0 HA LEU A 16 1.764 -0.438 1.289 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.688 -1.618 3.233 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.038 -1.526 2.652 1.00 1.00 H new ATOM 0 HG LEU A 16 0.591 -3.917 1.681 1.00 1.00 H new ATOM 0 HD11 LEU A 16 1.991 -5.240 3.257 1.00 1.00 H new ATOM 0 HD12 LEU A 16 2.943 -4.000 2.408 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.447 -3.739 4.097 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.331 -4.864 3.838 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.061 -3.331 4.653 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.174 -3.367 3.372 1.00 1.00 H new ATOM 247 N HIS A 17 2.715 -3.259 -0.106 1.00 1.00 N ATOM 248 CA HIS A 17 3.893 -3.981 -0.562 1.00 1.00 C ATOM 249 C HIS A 17 4.703 -3.164 -1.573 1.00 1.00 C ATOM 250 O HIS A 17 5.926 -3.288 -1.584 1.00 1.00 O ATOM 251 CB HIS A 17 3.530 -5.364 -1.111 1.00 1.00 C ATOM 252 CG HIS A 17 4.712 -6.302 -1.247 1.00 1.00 C ATOM 253 ND1 HIS A 17 6.054 -5.951 -1.292 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.638 -7.666 -1.272 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.777 -7.082 -1.346 1.00 1.00 C ATOM 256 NE2 HIS A 17 5.938 -8.139 -1.338 1.00 1.00 N ATOM 0 H HIS A 17 1.828 -3.684 -0.377 1.00 1.00 H new ATOM 0 HA HIS A 17 4.531 -4.137 0.308 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.790 -5.821 -0.455 1.00 1.00 H new ATOM 0 HB3 HIS A 17 3.060 -5.244 -2.087 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.426 -5.001 -1.285 1.00 1.00 H new ATOM 0 HD2 HIS A 17 3.738 -8.262 -1.245 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.855 -7.136 -1.389 1.00 1.00 H new ATOM 265 N LYS A 18 4.056 -2.369 -2.429 1.00 1.00 N ATOM 266 CA LYS A 18 4.778 -1.477 -3.334 1.00 1.00 C ATOM 267 C LYS A 18 5.194 -0.183 -2.617 1.00 1.00 C ATOM 268 O LYS A 18 6.314 0.289 -2.808 1.00 1.00 O ATOM 269 CB LYS A 18 4.034 -1.276 -4.664 1.00 1.00 C ATOM 270 CG LYS A 18 2.612 -0.718 -4.559 1.00 1.00 C ATOM 271 CD LYS A 18 2.552 0.787 -4.830 1.00 1.00 C ATOM 272 CE LYS A 18 1.115 1.241 -4.561 1.00 1.00 C ATOM 273 NZ LYS A 18 0.794 2.611 -5.003 1.00 1.00 N ATOM 0 H LYS A 18 3.040 -2.326 -2.513 1.00 1.00 H new ATOM 0 HA LYS A 18 5.713 -1.956 -3.625 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.622 -0.603 -5.288 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.990 -2.234 -5.181 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.968 -1.238 -5.268 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.218 -0.921 -3.563 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.251 1.321 -4.186 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.837 1.004 -5.859 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.434 0.548 -5.056 1.00 1.00 H new ATOM 0 HE3 LYS A 18 0.923 1.168 -3.491 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -0.216 2.670 -5.243 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.008 3.282 -4.238 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.364 2.848 -5.840 1.00 1.00 H new ATOM 287 N LEU A 19 4.329 0.372 -1.758 1.00 1.00 N ATOM 288 CA LEU A 19 4.633 1.561 -0.964 1.00 1.00 C ATOM 289 C LEU A 19 5.962 1.395 -0.230 1.00 1.00 C ATOM 290 O LEU A 19 6.840 2.246 -0.346 1.00 1.00 O ATOM 291 CB LEU A 19 3.493 1.848 0.024 1.00 1.00 C ATOM 292 CG LEU A 19 3.774 2.990 1.016 1.00 1.00 C ATOM 293 CD1 LEU A 19 3.995 4.330 0.305 1.00 1.00 C ATOM 294 CD2 LEU A 19 2.593 3.111 1.987 1.00 1.00 C ATOM 0 H LEU A 19 3.392 0.003 -1.596 1.00 1.00 H new ATOM 0 HA LEU A 19 4.726 2.413 -1.637 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.593 2.089 -0.541 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.282 0.939 0.588 1.00 1.00 H new ATOM 0 HG LEU A 19 4.691 2.751 1.555 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.190 5.107 1.045 1.00 1.00 H new ATOM 0 HD12 LEU A 19 4.848 4.248 -0.369 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.104 4.589 -0.267 1.00 1.00 H new ATOM 0 HD21 LEU A 19 2.784 3.918 2.694 1.00 1.00 H new ATOM 0 HD22 LEU A 19 1.683 3.326 1.428 1.00 1.00 H new ATOM 0 HD23 LEU A 19 2.472 2.174 2.531 1.00 1.00 H new ATOM 306 N GLN A 20 6.131 0.297 0.512 1.00 1.00 N ATOM 307 CA GLN A 20 7.362 0.061 1.264 1.00 1.00 C ATOM 308 C GLN A 20 8.622 0.086 0.379 1.00 1.00 C ATOM 309 O GLN A 20 9.707 0.346 0.892 1.00 1.00 O ATOM 310 CB GLN A 20 7.248 -1.226 2.096 1.00 1.00 C ATOM 311 CG GLN A 20 7.077 -2.456 1.199 1.00 1.00 C ATOM 312 CD GLN A 20 6.716 -3.737 1.943 1.00 1.00 C ATOM 313 OE1 GLN A 20 7.298 -4.788 1.695 1.00 1.00 O ATOM 314 NE2 GLN A 20 5.714 -3.682 2.816 1.00 1.00 N ATOM 0 H GLN A 20 5.432 -0.439 0.607 1.00 1.00 H new ATOM 0 HA GLN A 20 7.486 0.894 1.956 1.00 1.00 H new ATOM 0 HB2 GLN A 20 8.140 -1.344 2.712 1.00 1.00 H new ATOM 0 HB3 GLN A 20 6.399 -1.148 2.776 1.00 1.00 H new ATOM 0 HG2 GLN A 20 6.301 -2.248 0.463 1.00 1.00 H new ATOM 0 HG3 GLN A 20 8.003 -2.620 0.648 1.00 1.00 H new ATOM 0 HE21 GLN A 20 5.248 -2.794 3.003 1.00 1.00 H new ATOM 0 HE22 GLN A 20 5.411 -4.528 3.299 1.00 1.00 H new ATOM 323 N THR A 21 8.497 -0.177 -0.929 1.00 1.00 N ATOM 324 CA THR A 21 9.610 -0.128 -1.873 1.00 1.00 C ATOM 325 C THR A 21 9.675 1.193 -2.659 1.00 1.00 C ATOM 326 O THR A 21 10.590 1.368 -3.462 1.00 1.00 O ATOM 327 CB THR A 21 9.527 -1.337 -2.822 1.00 1.00 C ATOM 328 OG1 THR A 21 8.206 -1.539 -3.279 1.00 1.00 O ATOM 329 CG2 THR A 21 9.959 -2.626 -2.116 1.00 1.00 C ATOM 0 H THR A 21 7.609 -0.432 -1.361 1.00 1.00 H new ATOM 0 HA THR A 21 10.535 -0.175 -1.298 1.00 1.00 H new ATOM 0 HB THR A 21 10.191 -1.116 -3.658 1.00 1.00 H new ATOM 0 HG1 THR A 21 7.736 -0.679 -3.312 1.00 1.00 H new ATOM 0 HG21 THR A 21 9.890 -3.462 -2.811 1.00 1.00 H new ATOM 0 HG22 THR A 21 10.988 -2.525 -1.771 1.00 1.00 H new ATOM 0 HG23 THR A 21 9.307 -2.809 -1.262 1.00 1.00 H new ATOM 337 N TYR A 22 8.729 2.121 -2.473 1.00 1.00 N ATOM 338 CA TYR A 22 8.772 3.405 -3.170 1.00 1.00 C ATOM 339 C TYR A 22 9.983 4.229 -2.704 1.00 1.00 C ATOM 340 O TYR A 22 10.414 4.100 -1.557 1.00 1.00 O ATOM 341 CB TYR A 22 7.467 4.190 -2.943 1.00 1.00 C ATOM 342 CG TYR A 22 6.231 3.800 -3.744 1.00 1.00 C ATOM 343 CD1 TYR A 22 6.270 2.830 -4.768 1.00 1.00 C ATOM 344 CD2 TYR A 22 5.068 4.578 -3.581 1.00 1.00 C ATOM 345 CE1 TYR A 22 5.215 2.740 -5.694 1.00 1.00 C ATOM 346 CE2 TYR A 22 3.988 4.446 -4.472 1.00 1.00 C ATOM 347 CZ TYR A 22 4.093 3.577 -5.569 1.00 1.00 C ATOM 348 OH TYR A 22 3.045 3.455 -6.437 1.00 1.00 O ATOM 0 H TYR A 22 7.930 2.005 -1.849 1.00 1.00 H new ATOM 0 HA TYR A 22 8.875 3.212 -4.238 1.00 1.00 H new ATOM 0 HB2 TYR A 22 7.214 4.112 -1.886 1.00 1.00 H new ATOM 0 HB3 TYR A 22 7.674 5.241 -3.145 1.00 1.00 H new ATOM 0 HD1 TYR A 22 7.111 2.156 -4.841 1.00 1.00 H new ATOM 0 HD2 TYR A 22 5.005 5.282 -2.764 1.00 1.00 H new ATOM 0 HE1 TYR A 22 5.267 2.026 -6.503 1.00 1.00 H new ATOM 0 HE2 TYR A 22 3.081 5.011 -4.313 1.00 1.00 H new ATOM 0 HH TYR A 22 3.323 2.925 -7.213 1.00 1.00 H new ATOM 358 N PRO A 23 10.538 5.087 -3.578 1.00 1.00 N ATOM 359 CA PRO A 23 11.678 5.926 -3.245 1.00 1.00 C ATOM 360 C PRO A 23 11.311 6.909 -2.129 1.00 1.00 C ATOM 361 O PRO A 23 10.322 7.642 -2.226 1.00 1.00 O ATOM 362 CB PRO A 23 12.070 6.636 -4.546 1.00 1.00 C ATOM 363 CG PRO A 23 10.771 6.648 -5.351 1.00 1.00 C ATOM 364 CD PRO A 23 10.110 5.331 -4.947 1.00 1.00 C ATOM 0 HA PRO A 23 12.519 5.348 -2.863 1.00 1.00 H new ATOM 0 HB2 PRO A 23 12.435 7.646 -4.358 1.00 1.00 H new ATOM 0 HB3 PRO A 23 12.863 6.103 -5.071 1.00 1.00 H new ATOM 0 HG2 PRO A 23 10.148 7.507 -5.101 1.00 1.00 H new ATOM 0 HG3 PRO A 23 10.960 6.693 -6.423 1.00 1.00 H new ATOM 0 HD2 PRO A 23 9.024 5.400 -5.013 1.00 1.00 H new ATOM 0 HD3 PRO A 23 10.418 4.519 -5.605 1.00 1.00 H new ATOM 372 N ARG A 24 12.108 6.917 -1.054 1.00 1.00 N ATOM 373 CA ARG A 24 11.816 7.689 0.141 1.00 1.00 C ATOM 374 C ARG A 24 12.127 9.171 -0.086 1.00 1.00 C ATOM 375 O ARG A 24 13.166 9.665 0.345 1.00 1.00 O ATOM 376 CB ARG A 24 12.599 7.099 1.324 1.00 1.00 C ATOM 377 CG ARG A 24 12.132 7.632 2.688 1.00 1.00 C ATOM 378 CD ARG A 24 10.704 7.163 3.019 1.00 1.00 C ATOM 379 NE ARG A 24 10.402 7.270 4.457 1.00 1.00 N ATOM 380 CZ ARG A 24 10.817 6.404 5.398 1.00 1.00 C ATOM 381 NH1 ARG A 24 11.626 5.392 5.061 1.00 1.00 N ATOM 382 NH2 ARG A 24 10.425 6.553 6.669 1.00 1.00 N ATOM 0 H ARG A 24 12.975 6.383 -0.997 1.00 1.00 H new ATOM 0 HA ARG A 24 10.753 7.628 0.375 1.00 1.00 H new ATOM 0 HB2 ARG A 24 12.499 6.014 1.312 1.00 1.00 H new ATOM 0 HB3 ARG A 24 13.658 7.323 1.197 1.00 1.00 H new ATOM 0 HG2 ARG A 24 12.817 7.293 3.466 1.00 1.00 H new ATOM 0 HG3 ARG A 24 12.167 8.721 2.685 1.00 1.00 H new ATOM 0 HD2 ARG A 24 9.988 7.759 2.454 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.580 6.128 2.700 1.00 1.00 H new ATOM 0 HE ARG A 24 9.835 8.061 4.762 1.00 1.00 H new ATOM 0 HH11 ARG A 24 11.926 5.280 4.093 1.00 1.00 H new ATOM 0 HH12 ARG A 24 11.943 4.733 5.773 1.00 1.00 H new ATOM 0 HH21 ARG A 24 9.810 7.325 6.926 1.00 1.00 H new ATOM 0 HH22 ARG A 24 10.741 5.894 7.381 1.00 1.00 H new ATOM 396 N THR A 25 11.201 9.884 -0.730 1.00 1.00 N ATOM 397 CA THR A 25 11.249 11.332 -0.908 1.00 1.00 C ATOM 398 C THR A 25 11.521 12.070 0.410 1.00 1.00 C ATOM 399 O THR A 25 12.233 13.073 0.426 1.00 1.00 O ATOM 400 CB THR A 25 9.917 11.789 -1.514 1.00 1.00 C ATOM 401 OG1 THR A 25 8.861 11.120 -0.849 1.00 1.00 O ATOM 402 CG2 THR A 25 9.849 11.449 -3.005 1.00 1.00 C ATOM 0 H THR A 25 10.377 9.457 -1.152 1.00 1.00 H new ATOM 0 HA THR A 25 12.075 11.575 -1.576 1.00 1.00 H new ATOM 0 HB THR A 25 9.831 12.869 -1.395 1.00 1.00 H new ATOM 0 HG1 THR A 25 8.003 11.406 -1.227 1.00 1.00 H new ATOM 0 HG21 THR A 25 8.894 11.783 -3.411 1.00 1.00 H new ATOM 0 HG22 THR A 25 10.662 11.950 -3.530 1.00 1.00 H new ATOM 0 HG23 THR A 25 9.942 10.371 -3.137 1.00 1.00 H new ATOM 410 N ASN A 26 10.943 11.587 1.515 1.00 1.00 N ATOM 411 CA ASN A 26 11.088 12.169 2.846 1.00 1.00 C ATOM 412 C ASN A 26 12.501 11.972 3.412 1.00 1.00 C ATOM 413 O ASN A 26 12.676 11.318 4.443 1.00 1.00 O ATOM 414 CB ASN A 26 10.028 11.575 3.797 1.00 1.00 C ATOM 415 CG ASN A 26 8.671 12.257 3.656 1.00 1.00 C ATOM 416 OD1 ASN A 26 8.071 12.257 2.586 1.00 1.00 O ATOM 417 ND2 ASN A 26 8.170 12.842 4.741 1.00 1.00 N ATOM 0 H ASN A 26 10.347 10.759 1.504 1.00 1.00 H new ATOM 0 HA ASN A 26 10.930 13.244 2.759 1.00 1.00 H new ATOM 0 HB2 ASN A 26 9.919 10.510 3.594 1.00 1.00 H new ATOM 0 HB3 ASN A 26 10.374 11.670 4.826 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.263 13.307 4.697 1.00 1.00 H new ATOM 0 HD22 ASN A 26 8.693 12.825 5.617 1.00 1.00 H new ATOM 424 N THR A 27 13.509 12.602 2.808 1.00 1.00 N ATOM 425 CA THR A 27 14.860 12.703 3.345 1.00 1.00 C ATOM 426 C THR A 27 14.868 13.727 4.489 1.00 1.00 C ATOM 427 O THR A 27 15.551 14.746 4.426 1.00 1.00 O ATOM 428 CB THR A 27 15.817 13.091 2.205 1.00 1.00 C ATOM 429 OG1 THR A 27 15.509 12.317 1.065 1.00 1.00 O ATOM 430 CG2 THR A 27 17.283 12.836 2.579 1.00 1.00 C ATOM 0 H THR A 27 13.402 13.068 1.907 1.00 1.00 H new ATOM 0 HA THR A 27 15.196 11.750 3.754 1.00 1.00 H new ATOM 0 HB THR A 27 15.690 14.156 2.009 1.00 1.00 H new ATOM 0 HG1 THR A 27 16.113 12.559 0.332 1.00 1.00 H new ATOM 0 HG21 THR A 27 17.926 13.123 1.747 1.00 1.00 H new ATOM 0 HG22 THR A 27 17.542 13.426 3.458 1.00 1.00 H new ATOM 0 HG23 THR A 27 17.424 11.778 2.798 1.00 1.00 H new ATOM 438 N GLY A 28 14.074 13.469 5.531 1.00 1.00 N ATOM 439 CA GLY A 28 13.839 14.421 6.608 1.00 1.00 C ATOM 440 C GLY A 28 12.544 14.070 7.333 1.00 1.00 C ATOM 441 O GLY A 28 11.565 14.814 7.284 1.00 1.00 O ATOM 0 H GLY A 28 13.575 12.587 5.648 1.00 1.00 H new ATOM 0 HA2 GLY A 28 14.674 14.406 7.308 1.00 1.00 H new ATOM 0 HA3 GLY A 28 13.779 15.432 6.205 1.00 1.00 H new ATOM 445 N SER A 29 12.527 12.910 7.995 1.00 1.00 N ATOM 446 CA SER A 29 11.429 12.480 8.850 1.00 1.00 C ATOM 447 C SER A 29 11.974 11.506 9.895 1.00 1.00 C ATOM 448 O SER A 29 11.868 11.755 11.092 1.00 1.00 O ATOM 449 CB SER A 29 10.297 11.851 8.020 1.00 1.00 C ATOM 450 OG SER A 29 9.755 12.773 7.092 1.00 1.00 O ATOM 0 H SER A 29 13.291 12.236 7.948 1.00 1.00 H new ATOM 0 HA SER A 29 10.999 13.343 9.359 1.00 1.00 H new ATOM 0 HB2 SER A 29 10.677 10.979 7.487 1.00 1.00 H new ATOM 0 HB3 SER A 29 9.509 11.499 8.686 1.00 1.00 H new ATOM 0 HG SER A 29 10.262 13.611 7.129 1.00 1.00 H new ATOM 456 N GLY A 30 12.588 10.408 9.439 1.00 1.00 N ATOM 457 CA GLY A 30 13.215 9.420 10.306 1.00 1.00 C ATOM 458 C GLY A 30 12.183 8.684 11.158 1.00 1.00 C ATOM 459 O GLY A 30 11.778 7.575 10.816 1.00 1.00 O ATOM 0 H GLY A 30 12.661 10.184 8.447 1.00 1.00 H new ATOM 0 HA2 GLY A 30 13.767 8.701 9.700 1.00 1.00 H new ATOM 0 HA3 GLY A 30 13.939 9.912 10.955 1.00 1.00 H new ATOM 463 N THR A 31 11.756 9.314 12.250 1.00 1.00 N ATOM 464 CA THR A 31 10.803 8.797 13.219 1.00 1.00 C ATOM 465 C THR A 31 9.532 9.655 13.164 1.00 1.00 C ATOM 466 O THR A 31 9.345 10.508 14.034 1.00 1.00 O ATOM 467 CB THR A 31 11.454 8.861 14.610 1.00 1.00 C ATOM 468 OG1 THR A 31 11.908 10.176 14.859 1.00 1.00 O ATOM 469 CG2 THR A 31 12.646 7.907 14.723 1.00 1.00 C ATOM 0 H THR A 31 12.085 10.248 12.492 1.00 1.00 H new ATOM 0 HA THR A 31 10.532 7.764 13.000 1.00 1.00 H new ATOM 0 HB THR A 31 10.700 8.565 15.340 1.00 1.00 H new ATOM 0 HG1 THR A 31 11.179 10.810 14.697 1.00 1.00 H new ATOM 0 HG21 THR A 31 13.079 7.982 15.721 1.00 1.00 H new ATOM 0 HG22 THR A 31 12.311 6.884 14.548 1.00 1.00 H new ATOM 0 HG23 THR A 31 13.398 8.175 13.981 1.00 1.00 H new ATOM 477 N PRO A 32 8.665 9.487 12.152 1.00 1.00 N ATOM 478 CA PRO A 32 7.424 10.241 12.070 1.00 1.00 C ATOM 479 C PRO A 32 6.495 9.851 13.222 1.00 1.00 C ATOM 480 O PRO A 32 6.450 8.689 13.622 1.00 1.00 O ATOM 481 CB PRO A 32 6.828 9.894 10.702 1.00 1.00 C ATOM 482 CG PRO A 32 7.370 8.490 10.431 1.00 1.00 C ATOM 483 CD PRO A 32 8.764 8.534 11.058 1.00 1.00 C ATOM 0 HA PRO A 32 7.578 11.316 12.160 1.00 1.00 H new ATOM 0 HB2 PRO A 32 5.738 9.908 10.722 1.00 1.00 H new ATOM 0 HB3 PRO A 32 7.142 10.602 9.935 1.00 1.00 H new ATOM 0 HG2 PRO A 32 6.746 7.721 10.887 1.00 1.00 H new ATOM 0 HG3 PRO A 32 7.414 8.273 9.364 1.00 1.00 H new ATOM 0 HD2 PRO A 32 9.063 7.550 11.420 1.00 1.00 H new ATOM 0 HD3 PRO A 32 9.512 8.847 10.330 1.00 1.00 H new HETATM 491 N NH2 A 33 5.734 10.812 13.758 1.00 1.00 N TER 494 NH2 A 33