USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 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 Set 1.1: A 6 SER OG : rot 180:sc= -0.207 USER MOD Set 1.2: A 9 GLN : amide:sc= -0.614 K(o=-0.82,f=-4.3!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 144:sc= 0.539 (180deg=-0.385) USER MOD Single : A 2 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.232) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -123:sc= -0.0121 (180deg=-0.134) USER MOD Single : A 18 LYS NZ :NH3+ 145:sc= -0.184 (180deg=-1.26) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -147:sc= -0.434 (180deg=-2.24!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -100:sc= -2.33 (180deg=-5.63!) USER MOD Single : A 33 LYS NZ :NH3+ -129:sc= -0.787 (180deg=-1.51) USER MOD Single : A 34 ASN : amide:sc= -0.44 X(o=-0.44,f=-0.44) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.416 F(o=-1.8,f=-0.42) USER MOD Single : A 40 TYR OH : rot 52:sc= 0.957 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.885 -19.716 -2.904 1.00 0.00 N ATOM 2 CA MET A 1 -2.975 -18.967 -3.522 1.00 0.00 C ATOM 3 C MET A 1 -4.214 -19.003 -2.657 1.00 0.00 C ATOM 4 O MET A 1 -5.301 -19.411 -3.089 1.00 0.00 O ATOM 5 CB MET A 1 -3.270 -19.534 -4.938 1.00 0.00 C ATOM 6 CG MET A 1 -3.105 -21.061 -5.099 1.00 0.00 C ATOM 7 SD MET A 1 -1.433 -21.439 -5.649 1.00 0.00 S ATOM 8 CE MET A 1 -1.554 -23.232 -5.659 1.00 0.00 C ATOM 0 H1 MET A 1 -1.331 -20.196 -3.642 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.269 -19.063 -2.379 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.277 -20.424 -2.250 1.00 0.00 H new ATOM 0 HA MET A 1 -2.671 -17.925 -3.619 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.291 -19.267 -5.210 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.611 -19.039 -5.651 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.307 -21.560 -4.151 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.829 -21.440 -5.820 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.603 -23.659 -5.978 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.793 -23.586 -4.656 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.339 -23.540 -6.349 1.00 0.00 H new ATOM 20 N LYS A 2 -4.073 -18.571 -1.417 1.00 0.00 N ATOM 21 CA LYS A 2 -5.177 -18.593 -0.461 1.00 0.00 C ATOM 22 C LYS A 2 -6.365 -17.826 -0.992 1.00 0.00 C ATOM 23 O LYS A 2 -6.290 -17.138 -2.019 1.00 0.00 O ATOM 24 CB LYS A 2 -4.701 -18.011 0.898 1.00 0.00 C ATOM 25 CG LYS A 2 -4.538 -19.084 2.004 1.00 0.00 C ATOM 26 CD LYS A 2 -5.797 -19.906 2.293 1.00 0.00 C ATOM 27 CE LYS A 2 -5.401 -21.205 3.008 1.00 0.00 C ATOM 28 NZ LYS A 2 -4.716 -20.879 4.271 1.00 0.00 N ATOM 0 H LYS A 2 -3.201 -18.198 -1.042 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.494 -19.625 -0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.748 -17.502 0.753 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.416 -17.260 1.233 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.736 -19.763 1.716 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.223 -18.592 2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.486 -19.332 2.912 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.318 -20.133 1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.287 -21.808 3.207 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.747 -21.800 2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.703 -21.718 4.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.740 -20.582 4.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.221 -20.106 4.750 1.00 0.00 H new ATOM 42 N LEU A 3 -7.476 -17.906 -0.285 1.00 0.00 N ATOM 43 CA LEU A 3 -8.740 -17.351 -0.764 1.00 0.00 C ATOM 44 C LEU A 3 -9.139 -16.128 0.028 1.00 0.00 C ATOM 45 O LEU A 3 -9.621 -15.126 -0.522 1.00 0.00 O ATOM 46 CB LEU A 3 -9.860 -18.430 -0.718 1.00 0.00 C ATOM 47 CG LEU A 3 -10.980 -18.370 -1.790 1.00 0.00 C ATOM 48 CD1 LEU A 3 -10.377 -18.067 -3.169 1.00 0.00 C ATOM 49 CD2 LEU A 3 -11.806 -19.666 -1.860 1.00 0.00 C ATOM 0 H LEU A 3 -7.535 -18.352 0.630 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.600 -17.041 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.383 -19.408 -0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.334 -18.376 0.262 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.657 -17.569 -1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.172 -18.027 -3.913 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.861 -17.107 -3.138 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.669 -18.851 -3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.574 -19.567 -2.627 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.152 -20.502 -2.108 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.278 -19.849 -0.895 1.00 0.00 H new ATOM 61 N LEU A 4 -8.958 -16.184 1.334 1.00 0.00 N ATOM 62 CA LEU A 4 -9.451 -15.138 2.228 1.00 0.00 C ATOM 63 C LEU A 4 -8.354 -14.148 2.550 1.00 0.00 C ATOM 64 O LEU A 4 -8.008 -13.286 1.721 1.00 0.00 O ATOM 65 CB LEU A 4 -10.078 -15.783 3.503 1.00 0.00 C ATOM 66 CG LEU A 4 -11.381 -16.627 3.381 1.00 0.00 C ATOM 67 CD1 LEU A 4 -11.974 -16.571 1.964 1.00 0.00 C ATOM 68 CD2 LEU A 4 -11.165 -18.100 3.782 1.00 0.00 C ATOM 0 H LEU A 4 -8.471 -16.945 1.807 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.238 -14.573 1.729 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.317 -16.422 3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.277 -14.978 4.211 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.087 -16.176 4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.881 -17.174 1.925 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.213 -15.538 1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.248 -16.961 1.250 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.103 -18.646 3.680 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.412 -18.547 3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.827 -18.150 4.817 1.00 0.00 H new ATOM 80 N SER A 5 -7.749 -14.252 3.714 1.00 0.00 N ATOM 81 CA SER A 5 -6.750 -13.320 4.244 1.00 0.00 C ATOM 82 C SER A 5 -6.838 -11.917 3.689 1.00 0.00 C ATOM 83 O SER A 5 -5.818 -11.292 3.341 1.00 0.00 O ATOM 84 CB SER A 5 -5.325 -13.909 4.047 1.00 0.00 C ATOM 85 OG SER A 5 -4.477 -13.686 5.178 1.00 0.00 O ATOM 0 H SER A 5 -7.943 -15.022 4.354 1.00 0.00 H new ATOM 0 HA SER A 5 -6.969 -13.213 5.306 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.401 -14.980 3.860 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.870 -13.463 3.163 1.00 0.00 H new ATOM 0 HG SER A 5 -3.594 -14.075 5.007 1.00 0.00 H new ATOM 91 N SER A 6 -8.034 -11.364 3.617 1.00 0.00 N ATOM 92 CA SER A 6 -8.221 -9.950 3.299 1.00 0.00 C ATOM 93 C SER A 6 -7.820 -9.605 1.881 1.00 0.00 C ATOM 94 O SER A 6 -7.126 -10.363 1.192 1.00 0.00 O ATOM 95 CB SER A 6 -7.451 -9.068 4.320 1.00 0.00 C ATOM 96 OG SER A 6 -6.910 -7.877 3.739 1.00 0.00 O ATOM 0 H SER A 6 -8.903 -11.874 3.775 1.00 0.00 H new ATOM 0 HA SER A 6 -9.289 -9.743 3.374 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.122 -8.795 5.134 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.641 -9.652 4.757 1.00 0.00 H new ATOM 0 HG SER A 6 -6.439 -7.362 4.427 1.00 0.00 H new ATOM 102 N ILE A 7 -8.206 -8.423 1.435 1.00 0.00 N ATOM 103 CA ILE A 7 -7.990 -7.971 0.052 1.00 0.00 C ATOM 104 C ILE A 7 -8.548 -6.565 -0.105 1.00 0.00 C ATOM 105 O ILE A 7 -9.770 -6.437 -0.380 1.00 0.00 O ATOM 106 CB ILE A 7 -8.579 -8.881 -1.135 1.00 0.00 C ATOM 107 CG1 ILE A 7 -8.883 -10.397 -0.877 1.00 0.00 C ATOM 108 CG2 ILE A 7 -7.646 -8.820 -2.391 1.00 0.00 C ATOM 109 CD1 ILE A 7 -10.014 -11.002 -1.734 1.00 0.00 C ATOM 0 H ILE A 7 -8.683 -7.736 2.019 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.909 -8.034 -0.069 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.558 -8.420 -1.264 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.971 -10.968 -1.054 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.140 -10.524 0.175 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -8.062 -9.442 -3.184 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.572 -7.790 -2.740 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.654 -9.185 -2.125 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.143 -12.053 -1.477 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.943 -10.465 -1.542 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.757 -10.915 -2.790 1.00 0.00 H new ATOM 121 N GLU A 8 -7.766 -5.521 0.085 1.00 0.00 N ATOM 122 CA GLU A 8 -8.283 -4.158 -0.112 1.00 0.00 C ATOM 123 C GLU A 8 -7.261 -3.066 0.099 1.00 0.00 C ATOM 124 O GLU A 8 -7.346 -1.985 -0.509 1.00 0.00 O ATOM 125 CB GLU A 8 -9.483 -3.970 0.865 1.00 0.00 C ATOM 126 CG GLU A 8 -10.904 -3.764 0.245 1.00 0.00 C ATOM 127 CD GLU A 8 -11.758 -2.602 0.757 1.00 0.00 C ATOM 128 OE1 GLU A 8 -11.374 -1.543 0.819 1.00 0.00 O ATOM 129 OE2 GLU A 8 -13.015 -2.968 1.131 1.00 0.00 O ATOM 0 H GLU A 8 -6.788 -5.574 0.370 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.582 -4.062 -1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.525 -4.844 1.515 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.267 -3.110 1.499 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.782 -3.638 -0.831 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.469 -4.684 0.396 1.00 0.00 H new ATOM 136 N GLN A 9 -6.313 -3.280 0.990 1.00 0.00 N ATOM 137 CA GLN A 9 -5.359 -2.266 1.427 1.00 0.00 C ATOM 138 C GLN A 9 -4.719 -1.508 0.285 1.00 0.00 C ATOM 139 O GLN A 9 -4.757 -1.871 -0.897 1.00 0.00 O ATOM 140 CB GLN A 9 -4.250 -2.974 2.255 1.00 0.00 C ATOM 141 CG GLN A 9 -3.500 -4.115 1.479 1.00 0.00 C ATOM 142 CD GLN A 9 -4.043 -5.547 1.545 1.00 0.00 C ATOM 143 OE1 GLN A 9 -4.192 -6.120 2.613 1.00 0.00 O ATOM 144 NE2 GLN A 9 -4.382 -6.168 0.443 1.00 0.00 N ATOM 0 H GLN A 9 -6.177 -4.183 1.444 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.906 -1.531 2.018 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.522 -2.230 2.578 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.697 -3.395 3.156 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.462 -3.827 0.428 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.472 -4.137 1.841 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.265 -5.706 -0.459 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.763 -7.113 0.487 1.00 0.00 H new ATOM 153 N ALA A 10 -4.040 -0.424 0.644 1.00 0.00 N ATOM 154 CA ALA A 10 -3.215 0.356 -0.290 1.00 0.00 C ATOM 155 C ALA A 10 -2.090 1.023 0.472 1.00 0.00 C ATOM 156 O ALA A 10 -2.318 1.538 1.593 1.00 0.00 O ATOM 157 CB ALA A 10 -4.119 1.370 -1.011 1.00 0.00 C ATOM 0 H ALA A 10 -4.042 -0.054 1.595 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.758 -0.285 -1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.522 1.958 -1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.898 0.839 -1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.578 2.033 -0.278 1.00 0.00 H new ATOM 163 N CYS A 11 -0.881 1.048 -0.045 1.00 0.00 N ATOM 164 CA CYS A 11 0.291 1.463 0.718 1.00 0.00 C ATOM 165 C CYS A 11 0.344 2.952 0.976 1.00 0.00 C ATOM 166 O CYS A 11 -0.446 3.751 0.460 1.00 0.00 O ATOM 167 CB CYS A 11 1.545 0.966 -0.037 1.00 0.00 C ATOM 168 SG CYS A 11 1.784 1.791 -1.624 1.00 0.00 S ATOM 0 H CYS A 11 -0.675 0.782 -1.008 1.00 0.00 H new ATOM 0 HA CYS A 11 0.240 1.016 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.425 1.126 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.462 -0.108 -0.201 1.00 0.00 H new ATOM 173 N ASP A 12 1.322 3.355 1.775 1.00 0.00 N ATOM 174 CA ASP A 12 1.596 4.765 2.036 1.00 0.00 C ATOM 175 C ASP A 12 1.880 5.510 0.752 1.00 0.00 C ATOM 176 O ASP A 12 1.209 6.489 0.406 1.00 0.00 O ATOM 177 CB ASP A 12 2.766 4.919 3.046 1.00 0.00 C ATOM 178 CG ASP A 12 3.871 5.921 2.681 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.790 5.652 1.919 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.726 7.037 3.243 1.00 0.00 O ATOM 0 H ASP A 12 1.949 2.715 2.262 1.00 0.00 H new ATOM 0 HA ASP A 12 0.705 5.207 2.483 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.347 5.212 4.009 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.227 3.941 3.183 1.00 0.00 H new ATOM 185 N ILE A 13 2.903 5.080 0.038 1.00 0.00 N ATOM 186 CA ILE A 13 3.412 5.804 -1.126 1.00 0.00 C ATOM 187 C ILE A 13 2.331 6.154 -2.123 1.00 0.00 C ATOM 188 O ILE A 13 2.437 7.135 -2.869 1.00 0.00 O ATOM 189 CB ILE A 13 4.578 4.994 -1.833 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.987 5.263 -1.210 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.676 5.253 -3.368 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.332 6.763 -1.085 1.00 0.00 C ATOM 0 H ILE A 13 3.409 4.219 0.244 1.00 0.00 H new ATOM 0 HA ILE A 13 3.811 6.746 -0.750 1.00 0.00 H new ATOM 0 HB ILE A 13 4.298 3.955 -1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.031 4.805 -0.222 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.745 4.774 -1.822 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.495 4.666 -3.784 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.741 4.962 -3.847 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.861 6.312 -3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.323 6.873 -0.645 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.321 7.223 -2.073 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.596 7.254 -0.448 1.00 0.00 H new ATOM 204 N CYS A 14 1.320 5.312 -2.217 1.00 0.00 N ATOM 205 CA CYS A 14 0.240 5.501 -3.180 1.00 0.00 C ATOM 206 C CYS A 14 -0.741 6.539 -2.681 1.00 0.00 C ATOM 207 O CYS A 14 -1.378 7.278 -3.442 1.00 0.00 O ATOM 208 CB CYS A 14 -0.419 4.138 -3.468 1.00 0.00 C ATOM 209 SG CYS A 14 0.520 3.253 -4.746 1.00 0.00 S ATOM 0 H CYS A 14 1.219 4.481 -1.634 1.00 0.00 H new ATOM 0 HA CYS A 14 0.634 5.885 -4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.457 3.543 -2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.448 4.284 -3.797 1.00 0.00 H new ATOM 214 N ARG A 15 -0.919 6.582 -1.372 1.00 0.00 N ATOM 215 CA ARG A 15 -1.674 7.660 -0.736 1.00 0.00 C ATOM 216 C ARG A 15 -1.176 9.018 -1.167 1.00 0.00 C ATOM 217 O ARG A 15 -1.864 9.813 -1.829 1.00 0.00 O ATOM 218 CB ARG A 15 -1.590 7.484 0.807 1.00 0.00 C ATOM 219 CG ARG A 15 -2.184 6.151 1.339 1.00 0.00 C ATOM 220 CD ARG A 15 -1.815 5.876 2.803 1.00 0.00 C ATOM 221 NE ARG A 15 -2.068 7.110 3.589 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.137 7.339 4.340 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.119 6.500 4.494 1.00 0.00 N ATOM 224 NH2 ARG A 15 -3.200 8.467 4.954 1.00 0.00 N ATOM 0 H ARG A 15 -0.553 5.885 -0.724 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.716 7.603 -1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.545 7.548 1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.111 8.314 1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.269 6.178 1.242 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.829 5.328 0.719 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.407 5.049 3.195 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.768 5.584 2.882 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.360 7.843 3.548 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.097 5.597 4.020 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.911 6.745 5.089 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.445 9.145 4.853 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.005 8.683 5.542 1.00 0.00 H new ATOM 238 N LEU A 16 0.074 9.307 -0.858 1.00 0.00 N ATOM 239 CA LEU A 16 0.673 10.633 -0.980 1.00 0.00 C ATOM 240 C LEU A 16 0.731 11.056 -2.429 1.00 0.00 C ATOM 241 O LEU A 16 0.285 12.140 -2.824 1.00 0.00 O ATOM 242 CB LEU A 16 2.095 10.651 -0.341 1.00 0.00 C ATOM 243 CG LEU A 16 2.191 10.590 1.208 1.00 0.00 C ATOM 244 CD1 LEU A 16 0.880 10.994 1.901 1.00 0.00 C ATOM 245 CD2 LEU A 16 2.598 9.179 1.656 1.00 0.00 C ATOM 0 H LEU A 16 0.725 8.607 -0.503 1.00 0.00 H new ATOM 0 HA LEU A 16 0.048 11.346 -0.441 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.655 9.808 -0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.600 11.558 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 16 2.951 11.312 1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.006 10.933 2.982 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.621 12.016 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.081 10.320 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.662 9.147 2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.853 8.460 1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.568 8.927 1.227 1.00 0.00 H new ATOM 257 N LYS A 17 1.271 10.174 -3.254 1.00 0.00 N ATOM 258 CA LYS A 17 1.500 10.472 -4.666 1.00 0.00 C ATOM 259 C LYS A 17 0.223 10.397 -5.473 1.00 0.00 C ATOM 260 O LYS A 17 0.095 10.985 -6.555 1.00 0.00 O ATOM 261 CB LYS A 17 2.562 9.487 -5.230 1.00 0.00 C ATOM 262 CG LYS A 17 3.825 9.369 -4.340 1.00 0.00 C ATOM 263 CD LYS A 17 4.879 8.381 -4.848 1.00 0.00 C ATOM 264 CE LYS A 17 6.155 9.151 -5.218 1.00 0.00 C ATOM 265 NZ LYS A 17 6.810 9.629 -3.987 1.00 0.00 N ATOM 0 H LYS A 17 1.562 9.238 -2.971 1.00 0.00 H new ATOM 0 HA LYS A 17 1.867 11.495 -4.747 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.110 8.501 -5.340 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.858 9.815 -6.227 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.283 10.354 -4.252 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.519 9.069 -3.338 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.098 7.638 -4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.501 7.841 -5.716 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.833 8.507 -5.778 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.910 9.994 -5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.918 10.662 -4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.228 9.376 -3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.747 9.186 -3.898 1.00 0.00 H new ATOM 279 N LYS A 18 -0.756 9.693 -4.940 1.00 0.00 N ATOM 280 CA LYS A 18 -1.957 9.350 -5.696 1.00 0.00 C ATOM 281 C LYS A 18 -1.551 8.577 -6.947 1.00 0.00 C ATOM 282 O LYS A 18 -1.595 9.032 -8.094 1.00 0.00 O ATOM 283 CB LYS A 18 -2.805 10.596 -6.053 1.00 0.00 C ATOM 284 CG LYS A 18 -3.853 10.932 -4.958 1.00 0.00 C ATOM 285 CD LYS A 18 -3.626 12.192 -4.123 1.00 0.00 C ATOM 286 CE LYS A 18 -3.081 13.321 -5.009 1.00 0.00 C ATOM 287 NZ LYS A 18 -3.928 13.456 -6.207 1.00 0.00 N ATOM 0 H LYS A 18 -0.748 9.343 -3.982 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.593 8.724 -5.070 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.146 11.452 -6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.316 10.425 -7.001 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.826 11.020 -5.441 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.910 10.083 -4.276 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.562 12.503 -3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.924 11.981 -3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.066 14.259 -4.454 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.053 13.106 -5.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.987 14.458 -6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.514 12.909 -6.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.882 13.096 -6.000 1.00 0.00 H new ATOM 301 N LEU A 19 -1.139 7.345 -6.700 1.00 0.00 N ATOM 302 CA LEU A 19 -0.546 6.469 -7.702 1.00 0.00 C ATOM 303 C LEU A 19 -1.369 5.206 -7.859 1.00 0.00 C ATOM 304 O LEU A 19 -2.439 5.037 -7.260 1.00 0.00 O ATOM 305 CB LEU A 19 0.921 6.117 -7.319 1.00 0.00 C ATOM 306 CG LEU A 19 2.091 6.944 -7.916 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.575 8.296 -8.426 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.238 7.179 -6.916 1.00 0.00 C ATOM 0 H LEU A 19 -1.208 6.915 -5.778 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.537 6.996 -8.656 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.998 6.180 -6.234 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.087 5.075 -7.590 1.00 0.00 H new ATOM 0 HG LEU A 19 2.496 6.356 -8.740 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.404 8.868 -8.843 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.824 8.131 -9.198 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.130 8.851 -7.600 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.024 7.763 -7.395 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.860 7.721 -6.049 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.643 6.219 -6.595 1.00 0.00 H new ATOM 320 N LYS A 20 -0.890 4.306 -8.697 1.00 0.00 N ATOM 321 CA LYS A 20 -1.490 2.983 -8.849 1.00 0.00 C ATOM 322 C LYS A 20 -0.897 1.993 -7.872 1.00 0.00 C ATOM 323 O LYS A 20 0.312 2.006 -7.594 1.00 0.00 O ATOM 324 CB LYS A 20 -1.290 2.492 -10.310 1.00 0.00 C ATOM 325 CG LYS A 20 -2.282 3.127 -11.317 1.00 0.00 C ATOM 326 CD LYS A 20 -3.163 2.126 -12.072 1.00 0.00 C ATOM 327 CE LYS A 20 -3.112 2.437 -13.574 1.00 0.00 C ATOM 328 NZ LYS A 20 -2.584 1.268 -14.299 1.00 0.00 N ATOM 0 H LYS A 20 -0.077 4.465 -9.292 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.556 3.057 -8.632 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.271 2.718 -10.624 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.400 1.408 -10.339 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.926 3.823 -10.780 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.716 3.711 -12.043 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.817 1.109 -11.888 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.190 2.184 -11.712 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.109 2.685 -13.939 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.480 3.307 -13.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.549 1.478 -15.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.626 1.051 -13.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.204 0.449 -14.135 1.00 0.00 H new ATOM 342 N CYS A 21 -1.717 1.091 -7.363 1.00 0.00 N ATOM 343 CA CYS A 21 -1.269 0.106 -6.378 1.00 0.00 C ATOM 344 C CYS A 21 -1.761 -1.290 -6.690 1.00 0.00 C ATOM 345 O CYS A 21 -2.739 -1.775 -6.098 1.00 0.00 O ATOM 346 CB CYS A 21 -1.728 0.580 -4.983 1.00 0.00 C ATOM 347 SG CYS A 21 -0.787 -0.250 -3.682 1.00 0.00 S ATOM 0 H CYS A 21 -2.703 1.015 -7.613 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.181 0.039 -6.407 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.599 1.659 -4.900 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.791 0.376 -4.856 1.00 0.00 H new ATOM 352 N SER A 22 -1.129 -1.955 -7.637 1.00 0.00 N ATOM 353 CA SER A 22 -1.364 -3.373 -7.907 1.00 0.00 C ATOM 354 C SER A 22 -1.538 -4.207 -6.654 1.00 0.00 C ATOM 355 O SER A 22 -2.211 -5.255 -6.683 1.00 0.00 O ATOM 356 CB SER A 22 -0.228 -3.942 -8.798 1.00 0.00 C ATOM 357 OG SER A 22 1.069 -3.469 -8.419 1.00 0.00 O ATOM 0 H SER A 22 -0.432 -1.530 -8.249 1.00 0.00 H new ATOM 0 HA SER A 22 -2.312 -3.437 -8.440 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.242 -5.031 -8.744 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.418 -3.672 -9.837 1.00 0.00 H new ATOM 0 HG SER A 22 1.745 -3.859 -9.011 1.00 0.00 H new ATOM 363 N LYS A 23 -0.922 -3.824 -5.553 1.00 0.00 N ATOM 364 CA LYS A 23 -1.158 -4.405 -4.233 1.00 0.00 C ATOM 365 C LYS A 23 -0.300 -5.623 -4.009 1.00 0.00 C ATOM 366 O LYS A 23 -0.812 -6.777 -4.175 1.00 0.00 O ATOM 367 CB LYS A 23 -2.677 -4.779 -4.087 1.00 0.00 C ATOM 368 CG LYS A 23 -3.557 -3.560 -3.722 1.00 0.00 C ATOM 369 CD LYS A 23 -5.055 -3.722 -3.994 1.00 0.00 C ATOM 370 CE LYS A 23 -5.662 -2.349 -4.312 1.00 0.00 C ATOM 371 NZ LYS A 23 -7.131 -2.457 -4.354 1.00 0.00 N ATOM 0 H LYS A 23 -0.224 -3.081 -5.545 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.889 -3.665 -3.479 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.032 -5.212 -5.022 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.787 -5.545 -3.319 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.420 -3.339 -2.663 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.196 -2.694 -4.278 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.213 -4.405 -4.829 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.549 -4.159 -3.126 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.362 -1.623 -3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.286 -1.987 -5.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.542 -1.526 -4.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.408 -3.137 -5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.482 -2.785 -3.431 1.00 0.00 H new ATOM 385 N GLU A 24 0.972 -5.552 -3.677 1.00 0.00 N ATOM 386 CA GLU A 24 1.875 -6.706 -3.588 1.00 0.00 C ATOM 387 C GLU A 24 2.809 -6.548 -2.411 1.00 0.00 C ATOM 388 O GLU A 24 2.908 -5.479 -1.794 1.00 0.00 O ATOM 389 CB GLU A 24 2.643 -6.897 -4.935 1.00 0.00 C ATOM 390 CG GLU A 24 3.273 -5.676 -5.691 1.00 0.00 C ATOM 391 CD GLU A 24 4.638 -5.866 -6.355 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.613 -6.311 -5.764 1.00 0.00 O ATOM 393 OE2 GLU A 24 4.623 -5.527 -7.561 1.00 0.00 O ATOM 0 H GLU A 24 1.430 -4.669 -3.453 1.00 0.00 H new ATOM 0 HA GLU A 24 1.292 -7.611 -3.419 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.450 -7.604 -4.744 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.954 -7.380 -5.628 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.569 -5.361 -6.461 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.359 -4.853 -4.982 1.00 0.00 H new ATOM 400 N LYS A 25 3.496 -7.622 -2.068 1.00 0.00 N ATOM 401 CA LYS A 25 4.266 -7.675 -0.828 1.00 0.00 C ATOM 402 C LYS A 25 5.695 -8.100 -1.063 1.00 0.00 C ATOM 403 O LYS A 25 5.984 -9.017 -1.846 1.00 0.00 O ATOM 404 CB LYS A 25 3.560 -8.655 0.155 1.00 0.00 C ATOM 405 CG LYS A 25 2.065 -8.325 0.389 1.00 0.00 C ATOM 406 CD LYS A 25 1.364 -9.212 1.422 1.00 0.00 C ATOM 407 CE LYS A 25 0.182 -8.444 2.029 1.00 0.00 C ATOM 408 NZ LYS A 25 0.644 -7.128 2.505 1.00 0.00 N ATOM 0 H LYS A 25 3.540 -8.473 -2.628 1.00 0.00 H new ATOM 0 HA LYS A 25 4.305 -6.673 -0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.643 -9.670 -0.234 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.082 -8.636 1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.983 -7.286 0.708 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.536 -8.410 -0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.013 -10.131 0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.065 -9.502 2.205 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.604 -8.318 1.285 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.248 -9.011 2.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.099 -6.852 3.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.654 -7.182 2.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.506 -6.420 1.756 1.00 0.00 H new ATOM 422 N PRO A 26 6.615 -7.446 -0.381 1.00 0.00 N ATOM 423 CA PRO A 26 6.390 -6.262 0.571 1.00 0.00 C ATOM 424 C PRO A 26 5.920 -4.968 -0.060 1.00 0.00 C ATOM 425 O PRO A 26 4.986 -4.309 0.438 1.00 0.00 O ATOM 426 CB PRO A 26 7.732 -5.998 1.240 1.00 0.00 C ATOM 427 CG PRO A 26 8.698 -6.411 0.112 1.00 0.00 C ATOM 428 CD PRO A 26 8.075 -7.723 -0.386 1.00 0.00 C ATOM 0 HA PRO A 26 5.582 -6.551 1.243 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.853 -4.953 1.527 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.869 -6.594 2.142 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.748 -5.660 -0.676 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.714 -6.557 0.479 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.430 -7.981 -1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 26 8.326 -8.558 0.268 1.00 0.00 H new ATOM 436 N LYS A 27 6.555 -4.532 -1.129 1.00 0.00 N ATOM 437 CA LYS A 27 6.255 -3.261 -1.794 1.00 0.00 C ATOM 438 C LYS A 27 5.475 -3.522 -3.059 1.00 0.00 C ATOM 439 O LYS A 27 5.662 -4.578 -3.705 1.00 0.00 O ATOM 440 CB LYS A 27 7.593 -2.522 -2.092 1.00 0.00 C ATOM 441 CG LYS A 27 8.643 -2.703 -0.965 1.00 0.00 C ATOM 442 CD LYS A 27 10.048 -3.086 -1.435 1.00 0.00 C ATOM 443 CE LYS A 27 11.037 -1.987 -1.023 1.00 0.00 C ATOM 444 NZ LYS A 27 11.388 -2.148 0.400 1.00 0.00 N ATOM 0 H LYS A 27 7.309 -5.054 -1.575 1.00 0.00 H new ATOM 0 HA LYS A 27 5.644 -2.629 -1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.006 -2.892 -3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.393 -1.459 -2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.708 -1.774 -0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.286 -3.470 -0.278 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.343 -4.040 -0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.060 -3.215 -2.517 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.935 -2.042 -1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.596 -1.005 -1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.058 -1.403 0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.528 -2.075 0.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.826 -3.080 0.546 1.00 0.00 H new ATOM 458 N CYS A 28 4.572 -2.634 -3.426 1.00 0.00 N ATOM 459 CA CYS A 28 3.932 -2.707 -4.733 1.00 0.00 C ATOM 460 C CYS A 28 4.998 -2.801 -5.811 1.00 0.00 C ATOM 461 O CYS A 28 6.216 -2.754 -5.566 1.00 0.00 O ATOM 462 CB CYS A 28 3.011 -1.487 -4.990 1.00 0.00 C ATOM 463 SG CYS A 28 3.588 0.092 -4.326 1.00 0.00 S ATOM 0 H CYS A 28 4.263 -1.856 -2.844 1.00 0.00 H new ATOM 0 HA CYS A 28 3.304 -3.597 -4.758 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.876 -1.379 -6.066 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.030 -1.701 -4.565 1.00 0.00 H new ATOM 468 N ALA A 29 4.548 -2.878 -7.049 1.00 0.00 N ATOM 469 CA ALA A 29 5.437 -2.743 -8.198 1.00 0.00 C ATOM 470 C ALA A 29 6.218 -1.442 -8.081 1.00 0.00 C ATOM 471 O ALA A 29 7.424 -1.351 -8.328 1.00 0.00 O ATOM 472 CB ALA A 29 4.561 -2.760 -9.460 1.00 0.00 C ATOM 0 H ALA A 29 3.569 -3.034 -7.290 1.00 0.00 H new ATOM 0 HA ALA A 29 6.160 -3.558 -8.245 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.193 -2.661 -10.343 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.013 -3.701 -9.510 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.855 -1.930 -9.424 1.00 0.00 H new ATOM 478 N LYS A 30 5.492 -0.392 -7.725 1.00 0.00 N ATOM 479 CA LYS A 30 6.012 0.979 -7.767 1.00 0.00 C ATOM 480 C LYS A 30 7.102 1.302 -6.777 1.00 0.00 C ATOM 481 O LYS A 30 8.111 1.972 -7.158 1.00 0.00 O ATOM 482 CB LYS A 30 4.813 1.964 -7.604 1.00 0.00 C ATOM 483 CG LYS A 30 4.835 2.893 -6.370 1.00 0.00 C ATOM 484 CD LYS A 30 3.886 4.103 -6.483 1.00 0.00 C ATOM 485 CE LYS A 30 3.632 4.379 -7.973 1.00 0.00 C ATOM 486 NZ LYS A 30 2.561 3.499 -8.472 1.00 0.00 N ATOM 0 H LYS A 30 4.528 -0.459 -7.399 1.00 0.00 H new ATOM 0 HA LYS A 30 6.502 1.088 -8.735 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.762 2.587 -8.497 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.894 1.378 -7.571 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.566 2.314 -5.486 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.852 3.254 -6.217 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.947 3.898 -5.969 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.327 4.977 -6.005 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.353 5.423 -8.116 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.546 4.213 -8.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.981 2.694 -8.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.999 3.147 -7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.946 4.033 -9.118 1.00 0.00 H new ATOM 500 N CYS A 31 6.988 0.937 -5.517 1.00 0.00 N ATOM 501 CA CYS A 31 8.038 1.233 -4.534 1.00 0.00 C ATOM 502 C CYS A 31 9.286 0.462 -4.916 1.00 0.00 C ATOM 503 O CYS A 31 10.409 0.972 -4.865 1.00 0.00 O ATOM 504 CB CYS A 31 7.536 0.955 -3.104 1.00 0.00 C ATOM 505 SG CYS A 31 6.132 2.022 -2.697 1.00 0.00 S ATOM 0 H CYS A 31 6.185 0.435 -5.139 1.00 0.00 H new ATOM 0 HA CYS A 31 8.297 2.292 -4.542 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.242 -0.091 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.344 1.122 -2.391 1.00 0.00 H new ATOM 510 N LEU A 32 9.080 -0.752 -5.390 1.00 0.00 N ATOM 511 CA LEU A 32 10.188 -1.565 -5.894 1.00 0.00 C ATOM 512 C LEU A 32 10.916 -0.834 -7.008 1.00 0.00 C ATOM 513 O LEU A 32 12.149 -0.839 -7.107 1.00 0.00 O ATOM 514 CB LEU A 32 9.664 -2.950 -6.366 1.00 0.00 C ATOM 515 CG LEU A 32 10.680 -4.111 -6.531 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.219 -5.063 -7.643 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.106 -3.618 -6.829 1.00 0.00 C ATOM 0 H LEU A 32 8.165 -1.201 -5.440 1.00 0.00 H new ATOM 0 HA LEU A 32 10.902 -1.734 -5.088 1.00 0.00 H new ATOM 0 HB2 LEU A 32 8.902 -3.275 -5.657 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.167 -2.806 -7.325 1.00 0.00 H new ATOM 0 HG LEU A 32 10.713 -4.638 -5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 32 10.940 -5.874 -7.750 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.243 -5.476 -7.387 1.00 0.00 H new ATOM 0 HD13 LEU A 32 10.146 -4.516 -8.583 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.772 -4.474 -6.934 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.106 -3.042 -7.755 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.452 -2.988 -6.010 1.00 0.00 H new ATOM 529 N LYS A 33 10.142 -0.145 -7.824 1.00 0.00 N ATOM 530 CA LYS A 33 10.675 0.498 -9.026 1.00 0.00 C ATOM 531 C LYS A 33 11.524 1.702 -8.674 1.00 0.00 C ATOM 532 O LYS A 33 12.460 2.077 -9.392 1.00 0.00 O ATOM 533 CB LYS A 33 9.514 0.909 -9.972 1.00 0.00 C ATOM 534 CG LYS A 33 8.851 -0.290 -10.694 1.00 0.00 C ATOM 535 CD LYS A 33 9.492 -0.733 -12.012 1.00 0.00 C ATOM 536 CE LYS A 33 10.014 0.490 -12.779 1.00 0.00 C ATOM 537 NZ LYS A 33 8.929 1.474 -12.943 1.00 0.00 N ATOM 0 H LYS A 33 9.141 -0.012 -7.683 1.00 0.00 H new ATOM 0 HA LYS A 33 11.313 -0.220 -9.541 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.756 1.440 -9.395 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.894 1.607 -10.718 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.850 -1.141 -10.012 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.809 -0.037 -10.890 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.311 -1.425 -11.813 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.762 -1.269 -12.619 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.848 0.940 -12.241 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.392 0.185 -13.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.861 1.752 -13.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.029 1.052 -12.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.131 2.313 -12.363 1.00 0.00 H new ATOM 551 N ASN A 34 11.217 2.312 -7.546 1.00 0.00 N ATOM 552 CA ASN A 34 11.884 3.537 -7.114 1.00 0.00 C ATOM 553 C ASN A 34 12.606 3.363 -5.798 1.00 0.00 C ATOM 554 O ASN A 34 13.110 4.343 -5.217 1.00 0.00 O ATOM 555 CB ASN A 34 10.823 4.675 -7.003 1.00 0.00 C ATOM 556 CG ASN A 34 10.549 5.501 -8.264 1.00 0.00 C ATOM 557 OD1 ASN A 34 11.192 6.501 -8.547 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.574 5.134 -9.053 1.00 0.00 N ATOM 0 H ASN A 34 10.501 1.978 -6.901 1.00 0.00 H new ATOM 0 HA ASN A 34 12.640 3.795 -7.855 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.882 4.230 -6.680 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.140 5.357 -6.214 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.361 5.679 -9.888 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.026 4.302 -8.834 1.00 0.00 H new ATOM 565 N ASN A 35 12.712 2.144 -5.307 1.00 0.00 N ATOM 566 CA ASN A 35 13.232 1.895 -3.963 1.00 0.00 C ATOM 567 C ASN A 35 12.589 2.816 -2.952 1.00 0.00 C ATOM 568 O ASN A 35 13.138 3.860 -2.569 1.00 0.00 O ATOM 569 CB ASN A 35 14.778 2.087 -3.972 1.00 0.00 C ATOM 570 CG ASN A 35 15.519 2.105 -2.631 1.00 0.00 C ATOM 571 OD1 ASN A 35 14.882 1.722 -1.560 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.675 2.486 -2.531 1.00 0.00 N flip ATOM 0 H ASN A 35 12.445 1.302 -5.816 1.00 0.00 H new ATOM 0 HA ASN A 35 12.993 0.872 -3.673 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.208 1.289 -4.578 1.00 0.00 H new ATOM 0 HB3 ASN A 35 14.993 3.026 -4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.186 2.789 -3.360 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.130 2.502 -1.618 1.00 0.00 H new ATOM 579 N TRP A 36 11.423 2.435 -2.471 1.00 0.00 N ATOM 580 CA TRP A 36 10.611 3.266 -1.581 1.00 0.00 C ATOM 581 C TRP A 36 10.240 2.495 -0.336 1.00 0.00 C ATOM 582 O TRP A 36 10.461 1.276 -0.231 1.00 0.00 O ATOM 583 CB TRP A 36 9.336 3.704 -2.357 1.00 0.00 C ATOM 584 CG TRP A 36 9.552 4.871 -3.326 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.645 5.762 -3.306 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.751 5.276 -4.372 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.533 6.740 -4.313 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.350 6.419 -4.959 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.554 4.733 -4.906 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.725 7.058 -6.052 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.991 5.346 -6.026 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.552 6.507 -6.575 1.00 0.00 C ATOM 0 H TRP A 36 11.001 1.531 -2.685 1.00 0.00 H new ATOM 0 HA TRP A 36 11.174 4.145 -1.269 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.955 2.850 -2.916 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.566 3.983 -1.638 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.465 5.702 -2.606 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.174 7.506 -4.519 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.090 3.867 -4.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.146 7.957 -6.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.108 4.918 -6.477 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.070 6.984 -7.416 1.00 0.00 H new ATOM 603 N GLU A 37 9.642 3.172 0.626 1.00 0.00 N ATOM 604 CA GLU A 37 9.385 2.583 1.938 1.00 0.00 C ATOM 605 C GLU A 37 7.939 2.167 2.072 1.00 0.00 C ATOM 606 O GLU A 37 7.197 2.646 2.939 1.00 0.00 O ATOM 607 CB GLU A 37 9.785 3.620 3.025 1.00 0.00 C ATOM 608 CG GLU A 37 9.460 3.268 4.514 1.00 0.00 C ATOM 609 CD GLU A 37 10.011 4.181 5.613 1.00 0.00 C ATOM 610 OE1 GLU A 37 11.112 4.353 5.769 1.00 0.00 O ATOM 611 OE2 GLU A 37 9.046 4.763 6.377 1.00 0.00 O ATOM 0 H GLU A 37 9.322 4.135 0.528 1.00 0.00 H new ATOM 0 HA GLU A 37 9.981 1.679 2.063 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.858 3.792 2.947 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.293 4.563 2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.376 3.238 4.619 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.827 2.259 4.705 1.00 0.00 H new ATOM 618 N CYS A 38 7.511 1.291 1.185 1.00 0.00 N ATOM 619 CA CYS A 38 6.131 0.827 1.132 1.00 0.00 C ATOM 620 C CYS A 38 5.616 0.432 2.500 1.00 0.00 C ATOM 621 O CYS A 38 6.002 -0.573 3.107 1.00 0.00 O ATOM 622 CB CYS A 38 6.013 -0.333 0.125 1.00 0.00 C ATOM 623 SG CYS A 38 4.262 -0.669 -0.195 1.00 0.00 S ATOM 0 H CYS A 38 8.112 0.876 0.474 1.00 0.00 H new ATOM 0 HA CYS A 38 5.503 1.651 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.522 -0.077 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.500 -1.224 0.520 1.00 0.00 H new ATOM 628 N ARG A 39 4.686 1.228 2.997 1.00 0.00 N ATOM 629 CA ARG A 39 3.887 0.897 4.178 1.00 0.00 C ATOM 630 C ARG A 39 2.571 0.283 3.745 1.00 0.00 C ATOM 631 O ARG A 39 2.199 0.333 2.558 1.00 0.00 O ATOM 632 CB ARG A 39 3.733 2.182 5.038 1.00 0.00 C ATOM 633 CG ARG A 39 2.660 2.235 6.156 1.00 0.00 C ATOM 634 CD ARG A 39 3.251 2.711 7.497 1.00 0.00 C ATOM 635 NE ARG A 39 3.906 1.561 8.168 1.00 0.00 N ATOM 636 CZ ARG A 39 3.400 0.850 9.166 1.00 0.00 C ATOM 637 NH1 ARG A 39 2.233 1.060 9.699 1.00 0.00 N ATOM 638 NH2 ARG A 39 4.117 -0.110 9.636 1.00 0.00 N ATOM 0 H ARG A 39 4.457 2.135 2.591 1.00 0.00 H new ATOM 0 HA ARG A 39 4.375 0.148 4.801 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.698 2.380 5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.533 3.008 4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.855 2.906 5.855 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.220 1.246 6.284 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.973 3.510 7.328 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.465 3.120 8.132 1.00 0.00 H new ATOM 0 HE ARG A 39 4.830 1.293 7.830 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.641 1.814 9.350 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.909 0.471 10.466 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.038 -0.300 9.240 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.764 -0.681 10.404 1.00 0.00 H new ATOM 652 N TYR A 40 1.862 -0.382 4.641 1.00 0.00 N ATOM 653 CA TYR A 40 0.592 -1.025 4.297 1.00 0.00 C ATOM 654 C TYR A 40 -0.481 -0.748 5.328 1.00 0.00 C ATOM 655 O TYR A 40 -0.308 -0.946 6.537 1.00 0.00 O ATOM 656 CB TYR A 40 0.777 -2.564 4.159 1.00 0.00 C ATOM 657 CG TYR A 40 0.929 -3.106 2.728 1.00 0.00 C ATOM 658 CD1 TYR A 40 2.145 -2.988 2.046 1.00 0.00 C ATOM 659 CD2 TYR A 40 -0.196 -3.586 2.045 1.00 0.00 C ATOM 660 CE1 TYR A 40 2.234 -3.339 0.701 1.00 0.00 C ATOM 661 CE2 TYR A 40 -0.102 -3.936 0.697 1.00 0.00 C ATOM 662 CZ TYR A 40 1.063 -3.615 -0.007 1.00 0.00 C ATOM 663 OH TYR A 40 1.048 -3.562 -1.372 1.00 0.00 O ATOM 0 H TYR A 40 2.140 -0.495 5.616 1.00 0.00 H new ATOM 0 HA TYR A 40 0.273 -0.603 3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 40 1.658 -2.855 4.731 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.080 -3.054 4.622 1.00 0.00 H new ATOM 0 HD1 TYR A 40 3.019 -2.623 2.565 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -1.139 -3.686 2.563 1.00 0.00 H new ATOM 0 HE1 TYR A 40 3.196 -3.397 0.213 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -0.917 -4.447 0.205 1.00 0.00 H new ATOM 0 HH TYR A 40 1.782 -4.104 -1.729 1.00 0.00 H new ATOM 673 N SER A 41 -1.614 -0.249 4.861 1.00 0.00 N ATOM 674 CA SER A 41 -2.703 0.197 5.723 1.00 0.00 C ATOM 675 C SER A 41 -3.091 -0.841 6.752 1.00 0.00 C ATOM 676 O SER A 41 -3.390 -0.497 7.902 1.00 0.00 O ATOM 677 CB SER A 41 -3.936 0.632 4.884 1.00 0.00 C ATOM 678 OG SER A 41 -3.957 2.039 4.622 1.00 0.00 O ATOM 0 H SER A 41 -1.808 -0.140 3.866 1.00 0.00 H new ATOM 0 HA SER A 41 -2.333 1.064 6.271 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.936 0.090 3.938 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.847 0.351 5.412 1.00 0.00 H new ATOM 0 HG SER A 41 -4.750 2.261 4.091 1.00 0.00 H new ATOM 684 N PRO A 42 -3.116 -2.104 6.374 1.00 0.00 N ATOM 685 CA PRO A 42 -3.538 -3.302 7.236 1.00 0.00 C ATOM 686 C PRO A 42 -2.622 -3.518 8.420 1.00 0.00 C ATOM 687 O PRO A 42 -2.133 -2.510 9.001 1.00 0.00 O ATOM 688 CB PRO A 42 -3.584 -4.507 6.310 1.00 0.00 C ATOM 689 CG PRO A 42 -3.628 -3.888 4.892 1.00 0.00 C ATOM 690 CD PRO A 42 -2.761 -2.634 5.037 1.00 0.00 C ATOM 0 HA PRO A 42 -4.516 -3.124 7.682 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.709 -5.144 6.440 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.461 -5.125 6.503 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -3.229 -4.570 4.141 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -4.646 -3.642 4.590 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.700 -2.873 4.972 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.973 -1.909 4.251 1.00 0.00 H new ATOM 698 N LYS A 43 -2.300 -4.727 8.817 1.00 0.00 N ATOM 699 CA LYS A 43 -1.595 -4.973 10.078 1.00 0.00 C ATOM 700 C LYS A 43 -1.502 -6.449 10.380 1.00 0.00 C ATOM 701 O LYS A 43 -2.228 -7.305 9.784 1.00 0.00 O ATOM 702 CB LYS A 43 -2.329 -4.211 11.217 1.00 0.00 C ATOM 703 CG LYS A 43 -2.124 -4.830 12.623 1.00 0.00 C ATOM 704 CD LYS A 43 -2.669 -3.986 13.779 1.00 0.00 C ATOM 705 CE LYS A 43 -1.497 -3.475 14.627 1.00 0.00 C ATOM 706 NZ LYS A 43 -1.261 -4.404 15.746 1.00 0.00 N ATOM 707 OXT LYS A 43 -0.655 -6.785 11.265 1.00 0.00 O ATOM 0 H LYS A 43 -2.513 -5.572 8.286 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.572 -4.606 9.995 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.982 -3.178 11.232 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.396 -4.185 10.994 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.604 -5.809 12.648 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.058 -4.993 12.781 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -3.246 -3.147 13.391 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.345 -4.581 14.393 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.600 -3.391 14.014 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.717 -2.478 15.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.467 -4.059 16.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.116 -4.462 16.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.033 -5.347 15.372 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.291 1.025 -3.879 1.00 0.00 CD HETATM 723 CD CD A 45 4.027 0.933 -2.102 1.00 0.00 CD