USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 273 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 86:sc= 0.9 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0649 USER MOD Single : A 25 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.8!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 167:sc= 0.558 (180deg=0.442) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 12:sc= 0.123 USER MOD Single : A 40 CYS SG : rot 180:sc= 0.0142 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.454 -2.202 0.342 1.00 0.00 N ATOM 32 CA SER A 4 -4.179 -3.586 -0.027 1.00 0.00 C ATOM 33 C SER A 4 -4.499 -4.530 1.127 1.00 0.00 C ATOM 34 O SER A 4 -4.997 -4.106 2.171 1.00 0.00 O ATOM 35 CB SER A 4 -2.715 -3.744 -0.441 1.00 0.00 C ATOM 36 OG SER A 4 -2.552 -3.535 -1.833 1.00 0.00 O ATOM 0 HA SER A 4 -4.817 -3.845 -0.872 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.099 -3.034 0.111 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.365 -4.742 -0.177 1.00 0.00 H new ATOM 0 HG SER A 4 -1.607 -3.640 -2.071 1.00 0.00 H new ATOM 42 N ASP A 5 -4.209 -5.812 0.933 1.00 0.00 N ATOM 43 CA ASP A 5 -4.464 -6.817 1.957 1.00 0.00 C ATOM 44 C ASP A 5 -3.181 -7.170 2.704 1.00 0.00 C ATOM 45 O ASP A 5 -2.146 -7.430 2.090 1.00 0.00 O ATOM 46 CB ASP A 5 -5.065 -8.076 1.329 1.00 0.00 C ATOM 47 CG ASP A 5 -5.973 -7.760 0.157 1.00 0.00 C ATOM 48 OD1 ASP A 5 -7.180 -7.537 0.384 1.00 0.00 O ATOM 49 OD2 ASP A 5 -5.476 -7.735 -0.988 1.00 0.00 O ATOM 0 H ASP A 5 -3.797 -6.179 0.075 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.176 -6.400 2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.261 -8.732 0.996 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.629 -8.622 2.085 1.00 0.00 H new ATOM 54 N ARG A 6 -3.256 -7.175 4.031 1.00 0.00 N ATOM 55 CA ARG A 6 -2.101 -7.493 4.861 1.00 0.00 C ATOM 56 C ARG A 6 -2.338 -8.774 5.655 1.00 0.00 C ATOM 57 O ARG A 6 -1.392 -9.451 6.056 1.00 0.00 O ATOM 58 CB ARG A 6 -1.799 -6.337 5.816 1.00 0.00 C ATOM 59 CG ARG A 6 -3.035 -5.567 6.250 1.00 0.00 C ATOM 60 CD ARG A 6 -3.373 -4.456 5.268 1.00 0.00 C ATOM 61 NE ARG A 6 -2.667 -3.216 5.581 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.560 -2.198 4.734 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.110 -2.272 3.530 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.903 -1.102 5.092 1.00 0.00 N ATOM 0 H ARG A 6 -4.105 -6.962 4.554 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.245 -7.646 4.204 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.297 -6.729 6.700 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.104 -5.650 5.333 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.880 -6.250 6.333 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.871 -5.141 7.240 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.116 -4.774 4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.448 -4.275 5.281 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.233 -3.127 6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.617 -3.112 3.252 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.026 -1.489 2.882 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.480 -1.041 6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.821 -0.321 4.441 1.00 0.00 H new ATOM 78 N ALA A 7 -3.607 -9.100 5.877 1.00 0.00 N ATOM 79 CA ALA A 7 -3.968 -10.301 6.621 1.00 0.00 C ATOM 80 C ALA A 7 -3.321 -11.540 6.012 1.00 0.00 C ATOM 81 O ALA A 7 -2.620 -11.454 5.003 1.00 0.00 O ATOM 82 CB ALA A 7 -5.481 -10.460 6.664 1.00 0.00 C ATOM 0 H ALA A 7 -4.402 -8.550 5.553 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.596 -10.193 7.640 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.736 -11.361 7.222 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.924 -9.592 7.152 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.867 -10.541 5.648 1.00 0.00 H new ATOM 88 N HIS A 8 -3.560 -12.692 6.631 1.00 0.00 N ATOM 89 CA HIS A 8 -3.000 -13.949 6.149 1.00 0.00 C ATOM 90 C HIS A 8 -3.373 -14.186 4.689 1.00 0.00 C ATOM 91 O HIS A 8 -2.681 -14.906 3.970 1.00 0.00 O ATOM 92 CB HIS A 8 -3.492 -15.114 7.009 1.00 0.00 C ATOM 93 CG HIS A 8 -2.602 -15.417 8.174 1.00 0.00 C ATOM 94 ND1 HIS A 8 -2.820 -14.913 9.439 1.00 0.00 N ATOM 95 CD2 HIS A 8 -1.486 -16.179 8.261 1.00 0.00 C ATOM 96 CE1 HIS A 8 -1.876 -15.351 10.253 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.055 -16.121 9.563 1.00 0.00 N ATOM 0 H HIS A 8 -4.138 -12.781 7.467 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.914 -13.886 6.222 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.493 -14.886 7.377 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.576 -16.004 6.386 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.022 -16.730 7.456 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.790 -15.119 11.304 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.233 -16.596 9.937 1.00 0.00 H new ATOM 105 N GLY A 9 -4.472 -13.575 4.257 1.00 0.00 N ATOM 106 CA GLY A 9 -4.918 -13.732 2.885 1.00 0.00 C ATOM 107 C GLY A 9 -6.276 -14.399 2.790 1.00 0.00 C ATOM 108 O GLY A 9 -7.219 -13.828 2.241 1.00 0.00 O ATOM 0 H GLY A 9 -5.061 -12.974 4.833 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.963 -12.754 2.406 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.187 -14.323 2.334 1.00 0.00 H new ATOM 112 N HIS A 10 -6.376 -15.612 3.324 1.00 0.00 N ATOM 113 CA HIS A 10 -7.629 -16.358 3.295 1.00 0.00 C ATOM 114 C HIS A 10 -8.613 -15.808 4.324 1.00 0.00 C ATOM 115 O HIS A 10 -9.811 -16.084 4.260 1.00 0.00 O ATOM 116 CB HIS A 10 -7.370 -17.841 3.563 1.00 0.00 C ATOM 117 CG HIS A 10 -6.873 -18.589 2.364 1.00 0.00 C ATOM 118 ND1 HIS A 10 -7.427 -19.776 1.934 1.00 0.00 N ATOM 119 CD2 HIS A 10 -5.868 -18.310 1.502 1.00 0.00 C ATOM 120 CE1 HIS A 10 -6.783 -20.196 0.860 1.00 0.00 C ATOM 121 NE2 HIS A 10 -5.832 -19.324 0.577 1.00 0.00 N ATOM 0 H HIS A 10 -5.605 -16.099 3.782 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.067 -16.246 2.303 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.640 -17.934 4.367 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.292 -18.305 3.914 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.216 -17.450 1.535 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.997 -21.099 0.307 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.177 -19.393 -0.202 1.00 0.00 H new ATOM 129 N ILE A 11 -8.099 -15.029 5.269 1.00 0.00 N ATOM 130 CA ILE A 11 -8.932 -14.440 6.310 1.00 0.00 C ATOM 131 C ILE A 11 -9.893 -13.410 5.727 1.00 0.00 C ATOM 132 O ILE A 11 -11.091 -13.429 6.015 1.00 0.00 O ATOM 133 CB ILE A 11 -8.078 -13.768 7.402 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.186 -14.803 8.090 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.971 -13.071 8.418 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.715 -15.262 9.431 1.00 0.00 C ATOM 0 H ILE A 11 -7.109 -14.791 5.335 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.502 -15.255 6.756 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.439 -13.019 6.934 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.077 -15.668 7.436 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.191 -14.379 8.227 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.353 -12.601 9.183 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.568 -12.310 7.916 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.632 -13.802 8.884 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.032 -15.995 9.860 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.798 -14.407 10.102 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.697 -15.716 9.299 1.00 0.00 H new ATOM 148 N CYS A 12 -9.362 -12.512 4.904 1.00 0.00 N ATOM 149 CA CYS A 12 -10.172 -11.474 4.278 1.00 0.00 C ATOM 150 C CYS A 12 -11.323 -12.087 3.485 1.00 0.00 C ATOM 151 O CYS A 12 -12.478 -11.693 3.645 1.00 0.00 O ATOM 152 CB CYS A 12 -9.309 -10.609 3.358 1.00 0.00 C ATOM 153 SG CYS A 12 -7.776 -10.001 4.133 1.00 0.00 S ATOM 0 H CYS A 12 -8.373 -12.482 4.655 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.589 -10.849 5.067 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.051 -11.187 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.897 -9.755 3.022 1.00 0.00 H new ATOM 158 N GLU A 13 -10.999 -13.052 2.631 1.00 0.00 N ATOM 159 CA GLU A 13 -12.006 -13.718 1.813 1.00 0.00 C ATOM 160 C GLU A 13 -12.932 -14.568 2.677 1.00 0.00 C ATOM 161 O GLU A 13 -14.151 -14.552 2.501 1.00 0.00 O ATOM 162 CB GLU A 13 -11.335 -14.592 0.751 1.00 0.00 C ATOM 163 CG GLU A 13 -10.433 -15.669 1.330 1.00 0.00 C ATOM 164 CD GLU A 13 -9.648 -16.408 0.263 1.00 0.00 C ATOM 165 OE1 GLU A 13 -8.782 -15.778 -0.379 1.00 0.00 O ATOM 166 OE2 GLU A 13 -9.901 -17.616 0.071 1.00 0.00 O ATOM 0 H GLU A 13 -10.048 -13.390 2.487 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.602 -12.951 1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.105 -15.064 0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.748 -13.957 0.087 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.739 -15.215 2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.038 -16.382 1.890 1.00 0.00 H new ATOM 173 N SER A 14 -12.346 -15.311 3.610 1.00 0.00 N ATOM 174 CA SER A 14 -13.117 -16.172 4.499 1.00 0.00 C ATOM 175 C SER A 14 -14.262 -15.398 5.146 1.00 0.00 C ATOM 176 O SER A 14 -15.351 -15.934 5.351 1.00 0.00 O ATOM 177 CB SER A 14 -12.213 -16.766 5.580 1.00 0.00 C ATOM 178 OG SER A 14 -11.550 -17.927 5.109 1.00 0.00 O ATOM 0 H SER A 14 -11.339 -15.334 3.770 1.00 0.00 H new ATOM 0 HA SER A 14 -13.539 -16.982 3.904 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.477 -16.024 5.891 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.807 -17.014 6.459 1.00 0.00 H new ATOM 0 HG SER A 14 -10.730 -17.668 4.640 1.00 0.00 H new ATOM 184 N PHE A 15 -14.006 -14.134 5.466 1.00 0.00 N ATOM 185 CA PHE A 15 -15.013 -13.285 6.091 1.00 0.00 C ATOM 186 C PHE A 15 -15.057 -11.912 5.426 1.00 0.00 C ATOM 187 O PHE A 15 -15.053 -10.882 6.100 1.00 0.00 O ATOM 188 CB PHE A 15 -14.725 -13.131 7.586 1.00 0.00 C ATOM 189 CG PHE A 15 -14.470 -14.435 8.285 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.524 -15.250 8.665 1.00 0.00 C ATOM 191 CD2 PHE A 15 -13.176 -14.847 8.562 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.292 -16.451 9.309 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.938 -16.047 9.205 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.997 -16.850 9.579 1.00 0.00 C ATOM 0 H PHE A 15 -13.110 -13.675 5.303 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.984 -13.763 5.962 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.858 -12.483 7.716 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.570 -12.633 8.061 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.538 -14.944 8.456 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -12.344 -14.223 8.272 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -16.122 -17.077 9.601 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.925 -16.356 9.415 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.814 -17.788 10.082 1.00 0.00 H new ATOM 204 N LYS A 16 -15.098 -11.907 4.098 1.00 0.00 N ATOM 205 CA LYS A 16 -15.143 -10.662 3.339 1.00 0.00 C ATOM 206 C LYS A 16 -16.513 -10.002 3.457 1.00 0.00 C ATOM 207 O LYS A 16 -16.633 -8.780 3.374 1.00 0.00 O ATOM 208 CB LYS A 16 -14.818 -10.927 1.867 1.00 0.00 C ATOM 209 CG LYS A 16 -15.696 -11.991 1.232 1.00 0.00 C ATOM 210 CD LYS A 16 -16.042 -11.644 -0.206 1.00 0.00 C ATOM 211 CE LYS A 16 -14.959 -12.109 -1.168 1.00 0.00 C ATOM 212 NZ LYS A 16 -15.182 -11.592 -2.546 1.00 0.00 N ATOM 0 H LYS A 16 -15.101 -12.751 3.525 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.396 -9.985 3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.925 -9.998 1.307 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.775 -11.231 1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.183 -12.952 1.262 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.613 -12.101 1.811 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.992 -12.107 -0.475 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.175 -10.566 -0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.986 -11.775 -0.808 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -14.935 -13.199 -1.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.423 -11.931 -3.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -16.099 -11.931 -2.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.180 -10.552 -2.531 1.00 0.00 H new ATOM 226 N SER A 17 -17.544 -10.819 3.653 1.00 0.00 N ATOM 227 CA SER A 17 -18.906 -10.313 3.781 1.00 0.00 C ATOM 228 C SER A 17 -19.126 -9.685 5.154 1.00 0.00 C ATOM 229 O SER A 17 -20.132 -9.016 5.389 1.00 0.00 O ATOM 230 CB SER A 17 -19.914 -11.442 3.557 1.00 0.00 C ATOM 231 OG SER A 17 -20.270 -11.543 2.189 1.00 0.00 O ATOM 0 H SER A 17 -17.462 -11.833 3.727 1.00 0.00 H new ATOM 0 HA SER A 17 -19.055 -9.545 3.022 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.488 -12.386 3.896 1.00 0.00 H new ATOM 0 HB3 SER A 17 -20.807 -11.261 4.156 1.00 0.00 H new ATOM 0 HG SER A 17 -20.914 -12.273 2.071 1.00 0.00 H new ATOM 237 N PHE A 18 -18.176 -9.905 6.057 1.00 0.00 N ATOM 238 CA PHE A 18 -18.265 -9.361 7.407 1.00 0.00 C ATOM 239 C PHE A 18 -17.503 -8.044 7.515 1.00 0.00 C ATOM 240 O PHE A 18 -17.327 -7.502 8.607 1.00 0.00 O ATOM 241 CB PHE A 18 -17.715 -10.366 8.422 1.00 0.00 C ATOM 242 CG PHE A 18 -18.421 -11.692 8.396 1.00 0.00 C ATOM 243 CD1 PHE A 18 -18.129 -12.628 7.418 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.377 -12.001 9.350 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.778 -13.848 7.391 1.00 0.00 C ATOM 246 CE2 PHE A 18 -20.029 -13.219 9.329 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.728 -14.145 8.349 1.00 0.00 C ATOM 0 H PHE A 18 -17.336 -10.456 5.878 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.316 -9.171 7.626 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.654 -10.524 8.226 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.795 -9.941 9.422 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.386 -12.402 6.668 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.615 -11.281 10.119 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.543 -14.568 6.622 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.773 -13.447 10.078 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.234 -15.099 8.332 1.00 0.00 H new ATOM 257 N CYS A 19 -17.051 -7.534 6.374 1.00 0.00 N ATOM 258 CA CYS A 19 -16.307 -6.281 6.338 1.00 0.00 C ATOM 259 C CYS A 19 -17.172 -5.120 6.818 1.00 0.00 C ATOM 260 O CYS A 19 -16.663 -4.114 7.314 1.00 0.00 O ATOM 261 CB CYS A 19 -15.803 -6.004 4.920 1.00 0.00 C ATOM 262 SG CYS A 19 -14.204 -6.786 4.533 1.00 0.00 S ATOM 0 H CYS A 19 -17.187 -7.970 5.462 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.453 -6.375 7.009 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.549 -6.354 4.206 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.711 -4.927 4.783 1.00 0.00 H new ATOM 267 N LYS A 20 -18.484 -5.265 6.667 1.00 0.00 N ATOM 268 CA LYS A 20 -19.422 -4.231 7.086 1.00 0.00 C ATOM 269 C LYS A 20 -19.950 -4.511 8.490 1.00 0.00 C ATOM 270 O LYS A 20 -20.990 -3.986 8.888 1.00 0.00 O ATOM 271 CB LYS A 20 -20.589 -4.141 6.100 1.00 0.00 C ATOM 272 CG LYS A 20 -21.266 -5.475 5.836 1.00 0.00 C ATOM 273 CD LYS A 20 -22.735 -5.441 6.221 1.00 0.00 C ATOM 274 CE LYS A 20 -23.603 -4.961 5.068 1.00 0.00 C ATOM 275 NZ LYS A 20 -24.323 -6.086 4.410 1.00 0.00 N ATOM 0 H LYS A 20 -18.922 -6.090 6.257 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.891 -3.279 7.099 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.327 -3.439 6.487 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.226 -3.734 5.156 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.172 -5.729 4.780 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.759 -6.259 6.399 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.055 -6.437 6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -22.872 -4.783 7.079 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -24.326 -4.233 5.436 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -22.981 -4.449 4.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -24.903 -5.718 3.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -23.633 -6.768 4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -24.936 -6.559 5.104 1.00 0.00 H new ATOM 289 N ASP A 21 -19.226 -5.339 9.234 1.00 0.00 N ATOM 290 CA ASP A 21 -19.620 -5.687 10.595 1.00 0.00 C ATOM 291 C ASP A 21 -19.226 -4.585 11.573 1.00 0.00 C ATOM 292 O ASP A 21 -18.146 -4.003 11.465 1.00 0.00 O ATOM 293 CB ASP A 21 -18.978 -7.011 11.012 1.00 0.00 C ATOM 294 CG ASP A 21 -19.694 -7.658 12.181 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.943 -7.669 12.180 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.005 -8.154 13.097 1.00 0.00 O ATOM 0 H ASP A 21 -18.363 -5.782 8.918 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.704 -5.796 10.617 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -18.981 -7.696 10.164 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -17.935 -6.838 11.279 1.00 0.00 H new ATOM 301 N SER A 22 -20.108 -4.303 12.527 1.00 0.00 N ATOM 302 CA SER A 22 -19.854 -3.267 13.521 1.00 0.00 C ATOM 303 C SER A 22 -18.943 -3.790 14.629 1.00 0.00 C ATOM 304 O SER A 22 -18.289 -3.016 15.326 1.00 0.00 O ATOM 305 CB SER A 22 -21.171 -2.772 14.120 1.00 0.00 C ATOM 306 OG SER A 22 -22.121 -3.820 14.200 1.00 0.00 O ATOM 0 H SER A 22 -21.005 -4.778 12.632 1.00 0.00 H new ATOM 0 HA SER A 22 -19.354 -2.436 13.024 1.00 0.00 H new ATOM 0 HB2 SER A 22 -20.991 -2.364 15.114 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.570 -1.961 13.510 1.00 0.00 H new ATOM 0 HG SER A 22 -22.953 -3.478 14.588 1.00 0.00 H new ATOM 312 N GLY A 23 -18.907 -5.110 14.783 1.00 0.00 N ATOM 313 CA GLY A 23 -18.074 -5.714 15.807 1.00 0.00 C ATOM 314 C GLY A 23 -16.600 -5.664 15.459 1.00 0.00 C ATOM 315 O GLY A 23 -16.219 -5.136 14.414 1.00 0.00 O ATOM 0 H GLY A 23 -19.439 -5.772 14.218 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.238 -5.200 16.754 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.375 -6.752 15.951 1.00 0.00 H new ATOM 319 N ARG A 24 -15.767 -6.213 16.338 1.00 0.00 N ATOM 320 CA ARG A 24 -14.326 -6.225 16.119 1.00 0.00 C ATOM 321 C ARG A 24 -13.980 -6.930 14.811 1.00 0.00 C ATOM 322 O ARG A 24 -13.075 -6.513 14.090 1.00 0.00 O ATOM 323 CB ARG A 24 -13.618 -6.917 17.286 1.00 0.00 C ATOM 324 CG ARG A 24 -13.989 -8.383 17.441 1.00 0.00 C ATOM 325 CD ARG A 24 -13.856 -8.842 18.885 1.00 0.00 C ATOM 326 NE ARG A 24 -12.683 -9.689 19.083 1.00 0.00 N ATOM 327 CZ ARG A 24 -12.480 -10.419 20.174 1.00 0.00 C ATOM 328 NH1 ARG A 24 -13.368 -10.406 21.159 1.00 0.00 N ATOM 329 NH2 ARG A 24 -11.388 -11.165 20.281 1.00 0.00 N ATOM 0 H ARG A 24 -16.066 -6.655 17.208 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.985 -5.192 16.056 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.540 -6.837 17.145 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.859 -6.390 18.210 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.013 -8.538 17.102 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.347 -8.991 16.804 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.789 -7.972 19.538 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.752 -9.390 19.175 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.981 -9.722 18.343 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.209 -9.835 21.080 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.210 -10.967 21.996 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.703 -11.178 19.525 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.233 -11.725 21.119 1.00 0.00 H new ATOM 343 N ASN A 25 -14.708 -8.001 14.512 1.00 0.00 N ATOM 344 CA ASN A 25 -14.478 -8.765 13.291 1.00 0.00 C ATOM 345 C ASN A 25 -14.472 -7.850 12.070 1.00 0.00 C ATOM 346 O ASN A 25 -13.620 -7.975 11.191 1.00 0.00 O ATOM 347 CB ASN A 25 -15.552 -9.843 13.128 1.00 0.00 C ATOM 348 CG ASN A 25 -15.156 -11.155 13.777 1.00 0.00 C ATOM 349 OD1 ASN A 25 -14.112 -11.252 14.422 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.991 -12.174 13.609 1.00 0.00 N ATOM 0 H ASN A 25 -15.462 -8.359 15.098 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.502 -9.243 13.370 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.486 -9.491 13.566 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.740 -10.008 12.067 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.778 -13.082 14.023 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.846 -12.049 13.067 1.00 0.00 H new ATOM 357 N GLY A 26 -15.430 -6.928 12.022 1.00 0.00 N ATOM 358 CA GLY A 26 -15.516 -6.005 10.906 1.00 0.00 C ATOM 359 C GLY A 26 -14.374 -5.009 10.887 1.00 0.00 C ATOM 360 O GLY A 26 -13.760 -4.777 9.845 1.00 0.00 O ATOM 0 H GLY A 26 -16.148 -6.805 12.736 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.518 -6.568 9.973 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.462 -5.467 10.956 1.00 0.00 H new ATOM 364 N VAL A 27 -14.088 -4.418 12.042 1.00 0.00 N ATOM 365 CA VAL A 27 -13.012 -3.440 12.154 1.00 0.00 C ATOM 366 C VAL A 27 -11.677 -4.041 11.728 1.00 0.00 C ATOM 367 O VAL A 27 -10.926 -3.435 10.964 1.00 0.00 O ATOM 368 CB VAL A 27 -12.886 -2.907 13.594 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.851 -1.794 13.663 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.235 -2.423 14.102 1.00 0.00 C ATOM 0 H VAL A 27 -14.586 -4.599 12.914 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.264 -2.614 11.489 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.552 -3.722 14.237 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.776 -1.430 14.688 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.882 -2.177 13.342 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.152 -0.976 13.009 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.128 -2.050 15.121 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.600 -1.622 13.459 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.946 -3.249 14.091 1.00 0.00 H new ATOM 380 N LYS A 28 -11.387 -5.238 12.228 1.00 0.00 N ATOM 381 CA LYS A 28 -10.143 -5.924 11.898 1.00 0.00 C ATOM 382 C LYS A 28 -10.090 -6.271 10.414 1.00 0.00 C ATOM 383 O LYS A 28 -9.013 -6.341 9.821 1.00 0.00 O ATOM 384 CB LYS A 28 -10.001 -7.196 12.736 1.00 0.00 C ATOM 385 CG LYS A 28 -9.813 -6.930 14.220 1.00 0.00 C ATOM 386 CD LYS A 28 -8.519 -6.183 14.493 1.00 0.00 C ATOM 387 CE LYS A 28 -8.306 -5.962 15.983 1.00 0.00 C ATOM 388 NZ LYS A 28 -7.787 -7.184 16.656 1.00 0.00 N ATOM 0 H LYS A 28 -11.997 -5.753 12.863 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.315 -5.252 12.125 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.888 -7.814 12.596 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.151 -7.770 12.368 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.655 -6.350 14.596 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.810 -7.875 14.762 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.680 -6.746 14.084 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.538 -5.221 13.981 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.606 -5.140 16.132 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.248 -5.665 16.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.655 -6.993 17.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.467 -7.962 16.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.876 -7.453 16.233 1.00 0.00 H new ATOM 402 N LEU A 29 -11.258 -6.486 9.819 1.00 0.00 N ATOM 403 CA LEU A 29 -11.344 -6.825 8.403 1.00 0.00 C ATOM 404 C LEU A 29 -10.950 -5.635 7.534 1.00 0.00 C ATOM 405 O LEU A 29 -10.184 -5.777 6.581 1.00 0.00 O ATOM 406 CB LEU A 29 -12.763 -7.279 8.053 1.00 0.00 C ATOM 407 CG LEU A 29 -13.084 -8.748 8.329 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.582 -8.993 8.243 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.338 -9.649 7.355 1.00 0.00 C ATOM 0 H LEU A 29 -12.158 -6.432 10.295 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.649 -7.641 8.206 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.468 -6.663 8.611 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.935 -7.083 6.995 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.755 -8.988 9.340 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.791 -10.044 8.442 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.095 -8.375 8.980 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.936 -8.736 7.245 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.578 -10.691 7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.636 -9.407 6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.265 -9.495 7.466 1.00 0.00 H new ATOM 421 N ARG A 30 -11.478 -4.462 7.871 1.00 0.00 N ATOM 422 CA ARG A 30 -11.180 -3.247 7.121 1.00 0.00 C ATOM 423 C ARG A 30 -9.733 -2.814 7.340 1.00 0.00 C ATOM 424 O ARG A 30 -9.190 -2.021 6.572 1.00 0.00 O ATOM 425 CB ARG A 30 -12.129 -2.122 7.536 1.00 0.00 C ATOM 426 CG ARG A 30 -13.588 -2.409 7.223 1.00 0.00 C ATOM 427 CD ARG A 30 -14.290 -1.182 6.662 1.00 0.00 C ATOM 428 NE ARG A 30 -15.302 -0.663 7.579 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.304 0.121 7.200 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.429 0.476 5.929 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.185 0.553 8.094 1.00 0.00 N ATOM 0 H ARG A 30 -12.113 -4.328 8.657 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.321 -3.460 6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.024 -1.946 8.607 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.832 -1.203 7.031 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.653 -3.227 6.505 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.097 -2.739 8.129 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.554 -0.405 6.457 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.758 -1.436 5.711 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.235 -0.917 8.565 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.754 0.147 5.239 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.200 1.078 5.641 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.092 0.283 9.073 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.955 1.155 7.802 1.00 0.00 H new ATOM 445 N ALA A 31 -9.117 -3.340 8.394 1.00 0.00 N ATOM 446 CA ALA A 31 -7.734 -3.009 8.713 1.00 0.00 C ATOM 447 C ALA A 31 -6.768 -3.985 8.049 1.00 0.00 C ATOM 448 O ALA A 31 -5.853 -3.578 7.335 1.00 0.00 O ATOM 449 CB ALA A 31 -7.527 -3.003 10.220 1.00 0.00 C ATOM 0 H ALA A 31 -9.554 -3.997 9.041 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.527 -2.012 8.324 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.490 -2.754 10.444 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.184 -2.262 10.675 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.759 -3.989 10.623 1.00 0.00 H new ATOM 455 N ASN A 32 -6.979 -5.275 8.290 1.00 0.00 N ATOM 456 CA ASN A 32 -6.126 -6.309 7.716 1.00 0.00 C ATOM 457 C ASN A 32 -6.484 -6.560 6.254 1.00 0.00 C ATOM 458 O ASN A 32 -5.750 -7.235 5.531 1.00 0.00 O ATOM 459 CB ASN A 32 -6.255 -7.607 8.515 1.00 0.00 C ATOM 460 CG ASN A 32 -5.900 -7.424 9.978 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.803 -6.975 10.310 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.829 -7.773 10.860 1.00 0.00 N ATOM 0 H ASN A 32 -7.733 -5.629 8.879 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.094 -5.962 7.764 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.276 -7.979 8.436 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.605 -8.365 8.078 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.647 -7.673 11.859 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.725 -8.141 10.539 1.00 0.00 H new ATOM 469 N CYS A 33 -7.616 -6.012 5.826 1.00 0.00 N ATOM 470 CA CYS A 33 -8.073 -6.176 4.451 1.00 0.00 C ATOM 471 C CYS A 33 -8.682 -4.880 3.923 1.00 0.00 C ATOM 472 O CYS A 33 -9.859 -4.835 3.563 1.00 0.00 O ATOM 473 CB CYS A 33 -9.099 -7.307 4.363 1.00 0.00 C ATOM 474 SG CYS A 33 -8.766 -8.701 5.489 1.00 0.00 S ATOM 0 H CYS A 33 -8.234 -5.450 6.412 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.210 -6.430 3.835 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.088 -6.904 4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.127 -7.679 3.339 1.00 0.00 H new ATOM 479 N LYS A 34 -7.873 -3.827 3.878 1.00 0.00 N ATOM 480 CA LYS A 34 -8.330 -2.531 3.393 1.00 0.00 C ATOM 481 C LYS A 34 -8.811 -2.629 1.949 1.00 0.00 C ATOM 482 O LYS A 34 -9.548 -1.767 1.469 1.00 0.00 O ATOM 483 CB LYS A 34 -7.204 -1.499 3.497 1.00 0.00 C ATOM 484 CG LYS A 34 -6.505 -1.496 4.845 1.00 0.00 C ATOM 485 CD LYS A 34 -6.251 -0.081 5.338 1.00 0.00 C ATOM 486 CE LYS A 34 -6.459 0.030 6.841 1.00 0.00 C ATOM 487 NZ LYS A 34 -5.352 -0.611 7.603 1.00 0.00 N ATOM 0 H LYS A 34 -6.896 -3.846 4.172 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.166 -2.212 4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.469 -1.696 2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.613 -0.507 3.307 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.114 -2.032 5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.558 -2.030 4.766 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.233 0.216 5.087 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.920 0.610 4.825 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.532 1.081 7.121 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.405 -0.438 7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.410 -0.329 8.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.433 -1.645 7.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.438 -0.307 7.210 1.00 0.00 H new ATOM 501 N LYS A 35 -8.393 -3.686 1.261 1.00 0.00 N ATOM 502 CA LYS A 35 -8.783 -3.899 -0.128 1.00 0.00 C ATOM 503 C LYS A 35 -10.010 -4.801 -0.215 1.00 0.00 C ATOM 504 O LYS A 35 -11.019 -4.437 -0.820 1.00 0.00 O ATOM 505 CB LYS A 35 -7.625 -4.517 -0.915 1.00 0.00 C ATOM 506 CG LYS A 35 -7.981 -4.858 -2.352 1.00 0.00 C ATOM 507 CD LYS A 35 -7.615 -6.293 -2.692 1.00 0.00 C ATOM 508 CE LYS A 35 -8.743 -6.996 -3.431 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.917 -6.466 -4.811 1.00 0.00 N ATOM 0 H LYS A 35 -7.784 -4.409 1.643 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.033 -2.931 -0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.784 -3.824 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.293 -5.422 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.049 -4.707 -2.509 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.461 -4.179 -3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.714 -6.304 -3.306 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.384 -6.837 -1.776 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.537 -8.065 -3.476 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.673 -6.874 -2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.695 -6.971 -5.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.139 -5.451 -4.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.038 -6.605 -5.350 1.00 0.00 H new ATOM 523 N THR A 36 -9.918 -5.980 0.393 1.00 0.00 N ATOM 524 CA THR A 36 -11.020 -6.933 0.384 1.00 0.00 C ATOM 525 C THR A 36 -12.320 -6.275 0.834 1.00 0.00 C ATOM 526 O THR A 36 -13.408 -6.690 0.434 1.00 0.00 O ATOM 527 CB THR A 36 -10.726 -8.140 1.295 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.410 -8.640 1.037 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.747 -9.246 1.074 1.00 0.00 C ATOM 0 H THR A 36 -9.091 -6.297 0.898 1.00 0.00 H new ATOM 0 HA THR A 36 -11.129 -7.281 -0.643 1.00 0.00 H new ATOM 0 HB THR A 36 -10.791 -7.809 2.331 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.917 -7.995 0.489 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.519 -10.088 1.728 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.745 -8.870 1.300 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.710 -9.573 0.035 1.00 0.00 H new ATOM 537 N CYS A 37 -12.199 -5.247 1.668 1.00 0.00 N ATOM 538 CA CYS A 37 -13.365 -4.531 2.173 1.00 0.00 C ATOM 539 C CYS A 37 -13.729 -3.369 1.253 1.00 0.00 C ATOM 540 O CYS A 37 -14.894 -2.984 1.154 1.00 0.00 O ATOM 541 CB CYS A 37 -13.097 -4.012 3.587 1.00 0.00 C ATOM 542 SG CYS A 37 -12.916 -5.323 4.838 1.00 0.00 S ATOM 0 H CYS A 37 -11.306 -4.891 2.008 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.204 -5.226 2.201 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.190 -3.408 3.575 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.914 -3.354 3.882 1.00 0.00 H new ATOM 547 N GLY A 38 -12.725 -2.815 0.581 1.00 0.00 N ATOM 548 CA GLY A 38 -12.960 -1.704 -0.322 1.00 0.00 C ATOM 549 C GLY A 38 -12.770 -0.359 0.352 1.00 0.00 C ATOM 550 O GLY A 38 -13.742 0.298 0.727 1.00 0.00 O ATOM 0 H GLY A 38 -11.753 -3.116 0.646 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.281 -1.780 -1.171 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.974 -1.769 -0.717 1.00 0.00 H new ATOM 554 N LEU A 39 -11.517 0.051 0.510 1.00 0.00 N ATOM 555 CA LEU A 39 -11.202 1.325 1.145 1.00 0.00 C ATOM 556 C LEU A 39 -10.188 2.110 0.320 1.00 0.00 C ATOM 557 O LEU A 39 -9.707 3.162 0.743 1.00 0.00 O ATOM 558 CB LEU A 39 -10.659 1.094 2.556 1.00 0.00 C ATOM 559 CG LEU A 39 -11.645 0.509 3.568 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.926 -0.407 4.546 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.370 1.621 4.311 1.00 0.00 C ATOM 0 H LEU A 39 -10.701 -0.481 0.207 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.121 1.908 1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.800 0.426 2.488 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.294 2.045 2.943 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.384 -0.081 3.026 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.644 -0.814 5.258 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.454 -1.224 4.000 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.164 0.159 5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.067 1.186 5.027 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.644 2.238 4.841 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.919 2.237 3.599 1.00 0.00 H new ATOM 573 N CYS A 40 -9.867 1.593 -0.862 1.00 0.00 N ATOM 574 CA CYS A 40 -8.912 2.245 -1.749 1.00 0.00 C ATOM 575 C CYS A 40 -9.491 3.537 -2.317 1.00 0.00 C ATOM 576 O CYS A 40 -9.948 3.574 -3.460 1.00 0.00 O ATOM 577 CB CYS A 40 -8.519 1.304 -2.890 1.00 0.00 C ATOM 578 SG CYS A 40 -8.114 -0.389 -2.351 1.00 0.00 S ATOM 0 H CYS A 40 -10.255 0.723 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.024 2.491 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.338 1.259 -3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.659 1.723 -3.413 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.797 -1.110 -3.385 1.00 0.00 H new