USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 32 MET CE :methyl -111:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 13 SER OG : rot 180:sc= -0.439! USER MOD Single : A 17 TYR OH : rot 87:sc= 0.352 USER MOD Single : A 22 LYS NZ :NH3+ 140:sc= -0.468 (180deg=-2.39!) USER MOD Single : A 28 HIS : no HD1:sc= -3.43 K(o=-3.4,f=-5.4!) USER MOD Single : A 30 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.0679) USER MOD Single : A 34 ASN :FLIP amide:sc= -1.99! C(o=-3.4!,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0561 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 -0.270 4.033 -2.661 1.00 0.00 N ATOM 73 CA LEU A 6 0.924 4.066 -3.555 1.00 0.00 C ATOM 74 C LEU A 6 0.491 3.867 -5.008 1.00 0.00 C ATOM 75 O LEU A 6 -0.683 3.878 -5.322 1.00 0.00 O ATOM 76 CB LEU A 6 1.802 2.899 -3.097 1.00 0.00 C ATOM 77 CG LEU A 6 2.094 3.029 -1.603 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.941 1.841 -1.140 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.857 4.331 -1.345 1.00 0.00 C ATOM 0 HA LEU A 6 1.454 5.017 -3.501 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.300 1.953 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.735 2.891 -3.660 1.00 0.00 H new ATOM 0 HG LEU A 6 1.155 3.041 -1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.148 1.935 -0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.398 0.914 -1.323 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.881 1.827 -1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.066 4.425 -0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.796 4.319 -1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.253 5.177 -1.672 1.00 0.00 H new ATOM 91 N ASP A 7 1.426 3.677 -5.896 1.00 0.00 N ATOM 92 CA ASP A 7 1.062 3.468 -7.325 1.00 0.00 C ATOM 93 C ASP A 7 1.337 2.016 -7.722 1.00 0.00 C ATOM 94 O ASP A 7 1.450 1.690 -8.887 1.00 0.00 O ATOM 95 CB ASP A 7 1.962 4.420 -8.115 1.00 0.00 C ATOM 96 CG ASP A 7 1.454 4.526 -9.554 1.00 0.00 C ATOM 97 OD1 ASP A 7 0.392 5.093 -9.747 1.00 0.00 O ATOM 98 OD2 ASP A 7 2.137 4.038 -10.440 1.00 0.00 O ATOM 0 H ASP A 7 2.426 3.657 -5.695 1.00 0.00 H new ATOM 0 HA ASP A 7 0.007 3.662 -7.516 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.968 5.404 -7.647 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.990 4.057 -8.107 1.00 0.00 H new ATOM 103 N LEU A 8 1.447 1.140 -6.758 1.00 0.00 N ATOM 104 CA LEU A 8 1.716 -0.292 -7.076 1.00 0.00 C ATOM 105 C LEU A 8 0.519 -1.156 -6.686 1.00 0.00 C ATOM 106 O LEU A 8 -0.239 -0.826 -5.795 1.00 0.00 O ATOM 107 CB LEU A 8 2.942 -0.661 -6.241 1.00 0.00 C ATOM 108 CG LEU A 8 4.198 -0.091 -6.902 1.00 0.00 C ATOM 109 CD1 LEU A 8 5.288 0.103 -5.847 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.697 -1.065 -7.972 1.00 0.00 C ATOM 0 H LEU A 8 1.362 1.355 -5.765 1.00 0.00 H new ATOM 0 HA LEU A 8 1.886 -0.452 -8.141 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.839 -0.267 -5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.023 -1.744 -6.154 1.00 0.00 H new ATOM 0 HG LEU A 8 3.961 0.868 -7.362 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.183 0.509 -6.319 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.935 0.795 -5.082 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.524 -0.857 -5.387 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.592 -0.660 -8.444 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.933 -2.024 -7.510 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.922 -1.206 -8.725 1.00 0.00 H new ATOM 122 N ALA A 9 0.345 -2.262 -7.352 1.00 0.00 N ATOM 123 CA ALA A 9 -0.803 -3.152 -7.030 1.00 0.00 C ATOM 124 C ALA A 9 -0.553 -3.879 -5.707 1.00 0.00 C ATOM 125 O ALA A 9 0.538 -3.855 -5.172 1.00 0.00 O ATOM 126 CB ALA A 9 -0.863 -4.145 -8.188 1.00 0.00 C ATOM 0 H ALA A 9 0.949 -2.588 -8.106 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.737 -2.602 -6.915 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.687 -4.841 -8.028 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.020 -3.606 -9.122 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.074 -4.699 -8.242 1.00 0.00 H new ATOM 132 N CYS A 10 -1.554 -4.524 -5.173 1.00 0.00 N ATOM 133 CA CYS A 10 -1.366 -5.249 -3.883 1.00 0.00 C ATOM 134 C CYS A 10 -1.625 -6.746 -4.069 1.00 0.00 C ATOM 135 O CYS A 10 -1.948 -7.203 -5.147 1.00 0.00 O ATOM 136 CB CYS A 10 -2.392 -4.639 -2.928 1.00 0.00 C ATOM 137 SG CYS A 10 -4.031 -4.667 -3.698 1.00 0.00 S ATOM 0 H CYS A 10 -2.491 -4.581 -5.572 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.349 -5.151 -3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.409 -5.197 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.112 -3.615 -2.683 1.00 0.00 H new ATOM 142 N GLY A 11 -1.482 -7.512 -3.022 1.00 0.00 N ATOM 143 CA GLY A 11 -1.715 -8.981 -3.130 1.00 0.00 C ATOM 144 C GLY A 11 -0.812 -9.707 -2.133 1.00 0.00 C ATOM 145 O GLY A 11 -1.267 -10.481 -1.314 1.00 0.00 O ATOM 0 H GLY A 11 -1.213 -7.183 -2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.761 -9.211 -2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.505 -9.321 -4.144 1.00 0.00 H new ATOM 149 N ALA A 12 0.467 -9.456 -2.192 1.00 0.00 N ATOM 150 CA ALA A 12 1.405 -10.124 -1.245 1.00 0.00 C ATOM 151 C ALA A 12 1.968 -9.093 -0.263 1.00 0.00 C ATOM 152 O ALA A 12 2.254 -7.970 -0.627 1.00 0.00 O ATOM 153 CB ALA A 12 2.520 -10.695 -2.122 1.00 0.00 C ATOM 0 H ALA A 12 0.904 -8.816 -2.856 1.00 0.00 H new ATOM 0 HA ALA A 12 0.919 -10.901 -0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.252 -11.204 -1.495 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.096 -11.404 -2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.008 -9.885 -2.664 1.00 0.00 H new ATOM 159 N SER A 13 2.128 -9.461 0.978 1.00 0.00 N ATOM 160 CA SER A 13 2.671 -8.491 1.972 1.00 0.00 C ATOM 161 C SER A 13 3.965 -7.867 1.446 1.00 0.00 C ATOM 162 O SER A 13 4.059 -6.669 1.268 1.00 0.00 O ATOM 163 CB SER A 13 2.943 -9.317 3.228 1.00 0.00 C ATOM 164 OG SER A 13 4.191 -9.983 3.091 1.00 0.00 O ATOM 0 H SER A 13 1.908 -10.386 1.346 1.00 0.00 H new ATOM 0 HA SER A 13 1.980 -7.671 2.169 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.957 -8.671 4.106 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.145 -10.044 3.379 1.00 0.00 H new ATOM 0 HG SER A 13 4.369 -10.513 3.896 1.00 0.00 H new ATOM 170 N ARG A 14 4.962 -8.668 1.192 1.00 0.00 N ATOM 171 CA ARG A 14 6.245 -8.112 0.675 1.00 0.00 C ATOM 172 C ARG A 14 5.980 -7.214 -0.536 1.00 0.00 C ATOM 173 O ARG A 14 6.745 -6.318 -0.835 1.00 0.00 O ATOM 174 CB ARG A 14 7.077 -9.330 0.269 1.00 0.00 C ATOM 175 CG ARG A 14 8.304 -9.439 1.177 1.00 0.00 C ATOM 176 CD ARG A 14 8.053 -10.499 2.253 1.00 0.00 C ATOM 177 NE ARG A 14 9.354 -10.646 2.964 1.00 0.00 N ATOM 178 CZ ARG A 14 9.494 -11.555 3.893 1.00 0.00 C ATOM 179 NH1 ARG A 14 8.494 -12.338 4.203 1.00 0.00 N ATOM 180 NH2 ARG A 14 10.636 -11.682 4.511 1.00 0.00 N ATOM 0 H ARG A 14 4.945 -9.680 1.319 1.00 0.00 H new ATOM 0 HA ARG A 14 6.758 -7.502 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.475 -10.236 0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.389 -9.240 -0.772 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.182 -9.704 0.588 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.511 -8.475 1.643 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.263 -10.188 2.937 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.737 -11.443 1.810 1.00 0.00 H new ATOM 0 HE ARG A 14 10.136 -10.037 2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.601 -12.241 3.719 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.607 -13.046 4.928 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.417 -11.073 4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.747 -12.391 5.236 1.00 0.00 H new ATOM 194 N GLU A 15 4.901 -7.444 -1.236 1.00 0.00 N ATOM 195 CA GLU A 15 4.594 -6.599 -2.426 1.00 0.00 C ATOM 196 C GLU A 15 4.295 -5.165 -1.990 1.00 0.00 C ATOM 197 O GLU A 15 4.872 -4.224 -2.493 1.00 0.00 O ATOM 198 CB GLU A 15 3.359 -7.233 -3.068 1.00 0.00 C ATOM 199 CG GLU A 15 3.328 -6.886 -4.558 1.00 0.00 C ATOM 200 CD GLU A 15 1.877 -6.825 -5.042 1.00 0.00 C ATOM 201 OE1 GLU A 15 0.991 -6.954 -4.213 1.00 0.00 O ATOM 202 OE2 GLU A 15 1.678 -6.651 -6.233 1.00 0.00 O ATOM 0 H GLU A 15 4.221 -8.178 -1.036 1.00 0.00 H new ATOM 0 HA GLU A 15 5.431 -6.554 -3.123 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.381 -8.315 -2.935 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.455 -6.870 -2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.819 -5.928 -4.729 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.881 -7.634 -5.127 1.00 0.00 H new ATOM 209 N CYS A 16 3.400 -4.990 -1.059 1.00 0.00 N ATOM 210 CA CYS A 16 3.073 -3.610 -0.593 1.00 0.00 C ATOM 211 C CYS A 16 4.092 -3.163 0.462 1.00 0.00 C ATOM 212 O CYS A 16 4.254 -1.989 0.725 1.00 0.00 O ATOM 213 CB CYS A 16 1.674 -3.716 0.021 1.00 0.00 C ATOM 214 SG CYS A 16 0.507 -4.343 -1.217 1.00 0.00 S ATOM 0 H CYS A 16 2.881 -5.739 -0.600 1.00 0.00 H new ATOM 0 HA CYS A 16 3.104 -2.879 -1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.695 -4.381 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.349 -2.739 0.379 1.00 0.00 H new ATOM 219 N TYR A 17 4.781 -4.096 1.064 1.00 0.00 N ATOM 220 CA TYR A 17 5.793 -3.737 2.103 1.00 0.00 C ATOM 221 C TYR A 17 7.000 -3.055 1.447 1.00 0.00 C ATOM 222 O TYR A 17 7.419 -1.988 1.851 1.00 0.00 O ATOM 223 CB TYR A 17 6.186 -5.081 2.735 1.00 0.00 C ATOM 224 CG TYR A 17 7.579 -5.006 3.323 1.00 0.00 C ATOM 225 CD1 TYR A 17 8.697 -5.169 2.496 1.00 0.00 C ATOM 226 CD2 TYR A 17 7.750 -4.780 4.695 1.00 0.00 C ATOM 227 CE1 TYR A 17 9.986 -5.104 3.040 1.00 0.00 C ATOM 228 CE2 TYR A 17 9.040 -4.716 5.238 1.00 0.00 C ATOM 229 CZ TYR A 17 10.157 -4.878 4.411 1.00 0.00 C ATOM 230 OH TYR A 17 11.427 -4.814 4.946 1.00 0.00 O ATOM 0 H TYR A 17 4.687 -5.095 0.881 1.00 0.00 H new ATOM 0 HA TYR A 17 5.411 -3.037 2.846 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.471 -5.346 3.513 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.145 -5.869 1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.565 -5.345 1.439 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.888 -4.655 5.334 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.848 -5.228 2.402 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.172 -4.542 6.296 1.00 0.00 H new ATOM 0 HH TYR A 17 11.768 -3.898 4.870 1.00 0.00 H new ATOM 240 N ASP A 18 7.559 -3.664 0.440 1.00 0.00 N ATOM 241 CA ASP A 18 8.737 -3.056 -0.243 1.00 0.00 C ATOM 242 C ASP A 18 8.470 -1.585 -0.584 1.00 0.00 C ATOM 243 O ASP A 18 9.261 -0.723 -0.255 1.00 0.00 O ATOM 244 CB ASP A 18 8.921 -3.881 -1.517 1.00 0.00 C ATOM 245 CG ASP A 18 10.153 -4.775 -1.369 1.00 0.00 C ATOM 246 OD1 ASP A 18 11.244 -4.295 -1.629 1.00 0.00 O ATOM 247 OD2 ASP A 18 9.985 -5.925 -0.996 1.00 0.00 O ATOM 0 H ASP A 18 7.251 -4.559 0.059 1.00 0.00 H new ATOM 0 HA ASP A 18 9.626 -3.069 0.387 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.036 -4.490 -1.700 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.038 -3.222 -2.377 1.00 0.00 H new ATOM 252 N PRO A 19 7.364 -1.343 -1.240 1.00 0.00 N ATOM 253 CA PRO A 19 7.001 0.043 -1.631 1.00 0.00 C ATOM 254 C PRO A 19 6.620 0.872 -0.403 1.00 0.00 C ATOM 255 O PRO A 19 7.202 1.904 -0.135 1.00 0.00 O ATOM 256 CB PRO A 19 5.801 -0.148 -2.556 1.00 0.00 C ATOM 257 CG PRO A 19 5.217 -1.464 -2.166 1.00 0.00 C ATOM 258 CD PRO A 19 6.354 -2.317 -1.671 1.00 0.00 C ATOM 0 HA PRO A 19 7.821 0.579 -2.109 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.076 0.657 -2.433 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.105 -0.146 -3.603 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.463 -1.337 -1.389 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.723 -1.934 -3.016 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.042 -2.960 -0.848 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.737 -2.968 -2.457 1.00 0.00 H new ATOM 266 N CYS A 20 5.651 0.427 0.346 1.00 0.00 N ATOM 267 CA CYS A 20 5.237 1.189 1.557 1.00 0.00 C ATOM 268 C CYS A 20 6.451 1.437 2.449 1.00 0.00 C ATOM 269 O CYS A 20 6.627 2.507 3.000 1.00 0.00 O ATOM 270 CB CYS A 20 4.232 0.283 2.266 1.00 0.00 C ATOM 271 SG CYS A 20 3.239 1.264 3.415 1.00 0.00 S ATOM 0 H CYS A 20 5.128 -0.431 0.172 1.00 0.00 H new ATOM 0 HA CYS A 20 4.809 2.161 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.586 -0.203 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.756 -0.507 2.804 1.00 0.00 H new ATOM 276 N PHE A 21 7.289 0.448 2.588 1.00 0.00 N ATOM 277 CA PHE A 21 8.502 0.604 3.439 1.00 0.00 C ATOM 278 C PHE A 21 9.405 1.700 2.867 1.00 0.00 C ATOM 279 O PHE A 21 10.015 2.461 3.592 1.00 0.00 O ATOM 280 CB PHE A 21 9.196 -0.761 3.378 1.00 0.00 C ATOM 281 CG PHE A 21 10.398 -0.772 4.293 1.00 0.00 C ATOM 282 CD1 PHE A 21 10.390 -0.023 5.475 1.00 0.00 C ATOM 283 CD2 PHE A 21 11.521 -1.538 3.958 1.00 0.00 C ATOM 284 CE1 PHE A 21 11.505 -0.039 6.322 1.00 0.00 C ATOM 285 CE2 PHE A 21 12.636 -1.554 4.805 1.00 0.00 C ATOM 286 CZ PHE A 21 12.628 -0.805 5.987 1.00 0.00 C ATOM 0 H PHE A 21 7.186 -0.466 2.147 1.00 0.00 H new ATOM 0 HA PHE A 21 8.264 0.895 4.462 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.499 -1.546 3.671 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.506 -0.975 2.355 1.00 0.00 H new ATOM 0 HD1 PHE A 21 9.524 0.568 5.734 1.00 0.00 H new ATOM 0 HD2 PHE A 21 11.527 -2.117 3.046 1.00 0.00 H new ATOM 0 HE1 PHE A 21 11.499 0.540 7.234 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.502 -2.145 4.546 1.00 0.00 H new ATOM 0 HZ PHE A 21 13.488 -0.818 6.641 1.00 0.00 H new ATOM 296 N LYS A 22 9.491 1.784 1.568 1.00 0.00 N ATOM 297 CA LYS A 22 10.350 2.827 0.937 1.00 0.00 C ATOM 298 C LYS A 22 9.542 4.105 0.675 1.00 0.00 C ATOM 299 O LYS A 22 10.092 5.144 0.368 1.00 0.00 O ATOM 300 CB LYS A 22 10.802 2.205 -0.384 1.00 0.00 C ATOM 301 CG LYS A 22 12.169 1.543 -0.200 1.00 0.00 C ATOM 302 CD LYS A 22 12.407 0.541 -1.331 1.00 0.00 C ATOM 303 CE LYS A 22 12.959 1.274 -2.556 1.00 0.00 C ATOM 304 NZ LYS A 22 14.211 1.934 -2.085 1.00 0.00 N ATOM 0 H LYS A 22 9.002 1.173 0.914 1.00 0.00 H new ATOM 0 HA LYS A 22 11.188 3.111 1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.072 1.468 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.859 2.971 -1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.954 2.299 -0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.213 1.036 0.764 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.108 -0.228 -1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.475 0.036 -1.586 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.162 0.580 -3.372 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.245 2.007 -2.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.942 1.857 -2.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.022 2.938 -1.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.544 1.468 -1.217 1.00 0.00 H new ATOM 318 N ALA A 23 8.242 4.034 0.779 1.00 0.00 N ATOM 319 CA ALA A 23 7.404 5.243 0.517 1.00 0.00 C ATOM 320 C ALA A 23 7.181 6.056 1.798 1.00 0.00 C ATOM 321 O ALA A 23 7.724 7.132 1.962 1.00 0.00 O ATOM 322 CB ALA A 23 6.076 4.692 0.000 1.00 0.00 C ATOM 0 H ALA A 23 7.724 3.193 1.034 1.00 0.00 H new ATOM 0 HA ALA A 23 7.883 5.918 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.399 5.518 -0.218 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.250 4.116 -0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.630 4.048 0.758 1.00 0.00 H new ATOM 328 N PHE A 24 6.377 5.563 2.701 1.00 0.00 N ATOM 329 CA PHE A 24 6.113 6.323 3.959 1.00 0.00 C ATOM 330 C PHE A 24 7.203 6.043 4.996 1.00 0.00 C ATOM 331 O PHE A 24 7.795 6.947 5.553 1.00 0.00 O ATOM 332 CB PHE A 24 4.761 5.806 4.456 1.00 0.00 C ATOM 333 CG PHE A 24 3.677 6.206 3.483 1.00 0.00 C ATOM 334 CD1 PHE A 24 3.326 7.554 3.342 1.00 0.00 C ATOM 335 CD2 PHE A 24 3.022 5.229 2.722 1.00 0.00 C ATOM 336 CE1 PHE A 24 2.320 7.925 2.441 1.00 0.00 C ATOM 337 CE2 PHE A 24 2.016 5.601 1.821 1.00 0.00 C ATOM 338 CZ PHE A 24 1.666 6.949 1.681 1.00 0.00 C ATOM 0 H PHE A 24 5.892 4.669 2.623 1.00 0.00 H new ATOM 0 HA PHE A 24 6.107 7.400 3.792 1.00 0.00 H new ATOM 0 HB2 PHE A 24 4.790 4.721 4.558 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.545 6.213 5.444 1.00 0.00 H new ATOM 0 HD1 PHE A 24 3.831 8.308 3.928 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.293 4.189 2.830 1.00 0.00 H new ATOM 0 HE1 PHE A 24 2.049 8.965 2.333 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.511 4.848 1.235 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.891 7.236 0.986 1.00 0.00 H new ATOM 348 N GLY A 25 7.464 4.795 5.262 1.00 0.00 N ATOM 349 CA GLY A 25 8.505 4.440 6.267 1.00 0.00 C ATOM 350 C GLY A 25 8.116 3.119 6.926 1.00 0.00 C ATOM 351 O GLY A 25 8.892 2.185 6.978 1.00 0.00 O ATOM 0 H GLY A 25 6.999 4.000 4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.479 4.351 5.787 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.590 5.226 7.017 1.00 0.00 H new ATOM 355 N ARG A 26 6.910 3.031 7.417 1.00 0.00 N ATOM 356 CA ARG A 26 6.452 1.767 8.061 1.00 0.00 C ATOM 357 C ARG A 26 5.684 0.923 7.039 1.00 0.00 C ATOM 358 O ARG A 26 4.731 1.377 6.438 1.00 0.00 O ATOM 359 CB ARG A 26 5.533 2.213 9.197 1.00 0.00 C ATOM 360 CG ARG A 26 6.283 3.196 10.097 1.00 0.00 C ATOM 361 CD ARG A 26 5.280 3.992 10.934 1.00 0.00 C ATOM 362 NE ARG A 26 5.769 5.397 10.873 1.00 0.00 N ATOM 363 CZ ARG A 26 5.387 6.265 11.770 1.00 0.00 C ATOM 364 NH1 ARG A 26 4.569 5.907 12.723 1.00 0.00 N ATOM 365 NH2 ARG A 26 5.824 7.494 11.712 1.00 0.00 N ATOM 0 H ARG A 26 6.220 3.782 7.400 1.00 0.00 H new ATOM 0 HA ARG A 26 7.277 1.157 8.429 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.637 2.684 8.792 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.205 1.349 9.776 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.970 2.656 10.749 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.885 3.873 9.491 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.271 3.906 10.531 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.245 3.629 11.961 1.00 0.00 H new ATOM 0 HE ARG A 26 6.405 5.682 10.128 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.227 4.947 12.768 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.272 6.587 13.423 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.462 7.774 10.967 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.527 8.174 12.412 1.00 0.00 H new ATOM 379 N ALA A 27 6.100 -0.295 6.826 1.00 0.00 N ATOM 380 CA ALA A 27 5.401 -1.158 5.829 1.00 0.00 C ATOM 381 C ALA A 27 4.011 -1.557 6.330 1.00 0.00 C ATOM 382 O ALA A 27 3.684 -2.725 6.406 1.00 0.00 O ATOM 383 CB ALA A 27 6.289 -2.394 5.688 1.00 0.00 C ATOM 0 H ALA A 27 6.892 -0.731 7.298 1.00 0.00 H new ATOM 0 HA ALA A 27 5.253 -0.642 4.880 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.844 -3.082 4.969 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.277 -2.094 5.339 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.380 -2.889 6.655 1.00 0.00 H new ATOM 389 N HIS A 28 3.186 -0.605 6.666 1.00 0.00 N ATOM 390 CA HIS A 28 1.820 -0.953 7.151 1.00 0.00 C ATOM 391 C HIS A 28 0.757 -0.375 6.213 1.00 0.00 C ATOM 392 O HIS A 28 0.537 0.822 6.161 1.00 0.00 O ATOM 393 CB HIS A 28 1.707 -0.327 8.537 1.00 0.00 C ATOM 394 CG HIS A 28 0.514 -0.910 9.240 1.00 0.00 C ATOM 395 ND1 HIS A 28 -0.751 -0.903 8.672 1.00 0.00 N ATOM 396 CD2 HIS A 28 0.374 -1.523 10.460 1.00 0.00 C ATOM 397 CE1 HIS A 28 -1.589 -1.496 9.542 1.00 0.00 C ATOM 398 NE2 HIS A 28 -0.955 -1.892 10.649 1.00 0.00 N ATOM 0 H HIS A 28 3.396 0.392 6.627 1.00 0.00 H new ATOM 0 HA HIS A 28 1.664 -2.031 7.182 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.613 -0.518 9.112 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.604 0.755 8.454 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.173 -1.693 11.166 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.646 -1.635 9.367 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -1.358 -2.363 11.459 1.00 0.00 H new ATOM 406 N GLY A 29 0.095 -1.223 5.476 1.00 0.00 N ATOM 407 CA GLY A 29 -0.958 -0.742 4.541 1.00 0.00 C ATOM 408 C GLY A 29 -1.899 -1.899 4.205 1.00 0.00 C ATOM 409 O GLY A 29 -1.872 -2.937 4.836 1.00 0.00 O ATOM 0 H GLY A 29 0.239 -2.233 5.482 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.517 0.077 4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.502 -0.352 3.631 1.00 0.00 H new ATOM 413 N LYS A 30 -2.733 -1.729 3.219 1.00 0.00 N ATOM 414 CA LYS A 30 -3.679 -2.822 2.849 1.00 0.00 C ATOM 415 C LYS A 30 -3.808 -2.928 1.327 1.00 0.00 C ATOM 416 O LYS A 30 -3.276 -2.122 0.590 1.00 0.00 O ATOM 417 CB LYS A 30 -5.015 -2.412 3.467 1.00 0.00 C ATOM 418 CG LYS A 30 -5.088 -2.916 4.910 1.00 0.00 C ATOM 419 CD LYS A 30 -6.365 -3.740 5.099 1.00 0.00 C ATOM 420 CE LYS A 30 -6.618 -3.953 6.593 1.00 0.00 C ATOM 421 NZ LYS A 30 -7.328 -2.721 7.039 1.00 0.00 N ATOM 0 H LYS A 30 -2.802 -0.883 2.653 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.340 -3.795 3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.120 -1.327 3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.839 -2.825 2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.213 -3.524 5.139 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.080 -2.074 5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.213 -3.226 4.645 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.268 -4.702 4.595 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.222 -4.843 6.769 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.683 -4.090 7.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.061 -2.503 8.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.063 -1.926 6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.355 -2.874 6.985 1.00 0.00 H new ATOM 435 N CYS A 31 -4.517 -3.916 0.854 1.00 0.00 N ATOM 436 CA CYS A 31 -4.688 -4.078 -0.619 1.00 0.00 C ATOM 437 C CYS A 31 -6.064 -3.562 -1.047 1.00 0.00 C ATOM 438 O CYS A 31 -7.039 -4.287 -1.035 1.00 0.00 O ATOM 439 CB CYS A 31 -4.580 -5.584 -0.866 1.00 0.00 C ATOM 440 SG CYS A 31 -5.092 -5.958 -2.562 1.00 0.00 S ATOM 0 H CYS A 31 -4.986 -4.619 1.424 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.946 -3.518 -1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.555 -5.917 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.208 -6.125 -0.158 1.00 0.00 H new ATOM 445 N MET A 32 -6.154 -2.315 -1.424 1.00 0.00 N ATOM 446 CA MET A 32 -7.474 -1.763 -1.849 1.00 0.00 C ATOM 447 C MET A 32 -7.465 -1.440 -3.346 1.00 0.00 C ATOM 448 O MET A 32 -6.448 -1.096 -3.913 1.00 0.00 O ATOM 449 CB MET A 32 -7.658 -0.485 -1.029 1.00 0.00 C ATOM 450 CG MET A 32 -9.075 0.054 -1.240 1.00 0.00 C ATOM 451 SD MET A 32 -9.021 1.856 -1.408 1.00 0.00 S ATOM 452 CE MET A 32 -10.639 2.063 -2.193 1.00 0.00 C ATOM 0 H MET A 32 -5.375 -1.657 -1.456 1.00 0.00 H new ATOM 0 HA MET A 32 -8.283 -2.474 -1.684 1.00 0.00 H new ATOM 0 HB2 MET A 32 -7.489 -0.690 0.028 1.00 0.00 H new ATOM 0 HB3 MET A 32 -6.924 0.262 -1.330 1.00 0.00 H new ATOM 0 HG2 MET A 32 -9.515 -0.391 -2.132 1.00 0.00 H new ATOM 0 HG3 MET A 32 -9.710 -0.224 -0.399 1.00 0.00 H new ATOM 0 HE1 MET A 32 -10.504 2.376 -3.228 1.00 0.00 H new ATOM 0 HE2 MET A 32 -11.179 1.117 -2.168 1.00 0.00 H new ATOM 0 HE3 MET A 32 -11.209 2.821 -1.656 1.00 0.00 H new ATOM 462 N ASN A 33 -8.597 -1.550 -3.988 1.00 0.00 N ATOM 463 CA ASN A 33 -8.667 -1.251 -5.449 1.00 0.00 C ATOM 464 C ASN A 33 -7.498 -1.904 -6.190 1.00 0.00 C ATOM 465 O ASN A 33 -6.944 -1.341 -7.113 1.00 0.00 O ATOM 466 CB ASN A 33 -8.584 0.273 -5.553 1.00 0.00 C ATOM 467 CG ASN A 33 -9.841 0.802 -6.245 1.00 0.00 C ATOM 468 OD1 ASN A 33 -9.825 1.082 -7.427 1.00 0.00 O ATOM 469 ND2 ASN A 33 -10.938 0.951 -5.554 1.00 0.00 N ATOM 0 H ASN A 33 -9.479 -1.835 -3.563 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.580 -1.641 -5.899 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.490 0.712 -4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.696 0.563 -6.115 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.782 1.303 -6.006 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.951 0.716 -4.562 1.00 0.00 H new ATOM 476 N ASN A 34 -7.121 -3.090 -5.800 1.00 0.00 N ATOM 477 CA ASN A 34 -5.992 -3.774 -6.496 1.00 0.00 C ATOM 478 C ASN A 34 -4.683 -3.022 -6.241 1.00 0.00 C ATOM 479 O ASN A 34 -3.713 -3.195 -6.949 1.00 0.00 O ATOM 480 CB ASN A 34 -6.348 -3.731 -7.989 1.00 0.00 C ATOM 481 CG ASN A 34 -7.859 -3.906 -8.178 1.00 0.00 C ATOM 482 OD1 ASN A 34 -8.541 -4.576 -7.291 1.00 0.00 O flip ATOM 483 ND2 ASN A 34 -8.422 -3.427 -9.142 1.00 0.00 N flip ATOM 0 H ASN A 34 -7.543 -3.614 -5.033 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.853 -4.795 -6.141 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.028 -2.782 -8.420 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.814 -4.519 -8.521 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.889 -2.903 -9.836 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.428 -3.549 -9.258 1.00 0.00 H new ATOM 490 N LYS A 35 -4.649 -2.185 -5.238 1.00 0.00 N ATOM 491 CA LYS A 35 -3.401 -1.420 -4.945 1.00 0.00 C ATOM 492 C LYS A 35 -3.067 -1.499 -3.452 1.00 0.00 C ATOM 493 O LYS A 35 -3.858 -1.962 -2.654 1.00 0.00 O ATOM 494 CB LYS A 35 -3.715 0.021 -5.351 1.00 0.00 C ATOM 495 CG LYS A 35 -4.017 0.073 -6.850 1.00 0.00 C ATOM 496 CD LYS A 35 -4.205 1.527 -7.287 1.00 0.00 C ATOM 497 CE LYS A 35 -3.351 1.804 -8.527 1.00 0.00 C ATOM 498 NZ LYS A 35 -3.865 3.093 -9.067 1.00 0.00 N ATOM 0 H LYS A 35 -5.430 -1.998 -4.610 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.539 -1.816 -5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.569 0.392 -4.784 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.870 0.669 -5.116 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.202 -0.383 -7.411 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.916 -0.502 -7.070 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.255 1.719 -7.506 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.920 2.200 -6.479 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.294 1.877 -8.270 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.447 1.003 -9.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.329 3.351 -9.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.871 2.992 -9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.754 3.838 -8.350 1.00 0.00 H new ATOM 512 N CYS A 36 -1.901 -1.054 -3.069 1.00 0.00 N ATOM 513 CA CYS A 36 -1.525 -1.109 -1.626 1.00 0.00 C ATOM 514 C CYS A 36 -1.826 0.228 -0.942 1.00 0.00 C ATOM 515 O CYS A 36 -1.209 1.235 -1.227 1.00 0.00 O ATOM 516 CB CYS A 36 -0.019 -1.378 -1.611 1.00 0.00 C ATOM 517 SG CYS A 36 0.351 -2.860 -2.583 1.00 0.00 S ATOM 0 H CYS A 36 -1.195 -0.656 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.085 -1.876 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.517 -0.521 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.326 -1.510 -0.585 1.00 0.00 H new ATOM 522 N ARG A 37 -2.761 0.242 -0.032 1.00 0.00 N ATOM 523 CA ARG A 37 -3.089 1.512 0.680 1.00 0.00 C ATOM 524 C ARG A 37 -2.394 1.531 2.045 1.00 0.00 C ATOM 525 O ARG A 37 -2.637 0.689 2.883 1.00 0.00 O ATOM 526 CB ARG A 37 -4.606 1.494 0.853 1.00 0.00 C ATOM 527 CG ARG A 37 -5.015 2.618 1.803 1.00 0.00 C ATOM 528 CD ARG A 37 -6.499 2.489 2.143 1.00 0.00 C ATOM 529 NE ARG A 37 -6.726 3.487 3.223 1.00 0.00 N ATOM 530 CZ ARG A 37 -7.933 3.912 3.480 1.00 0.00 C ATOM 531 NH1 ARG A 37 -8.947 3.464 2.788 1.00 0.00 N ATOM 532 NH2 ARG A 37 -8.127 4.786 4.429 1.00 0.00 N ATOM 0 H ARG A 37 -3.312 -0.569 0.250 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.757 2.394 0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.096 1.621 -0.112 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.928 0.531 1.250 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.418 2.573 2.714 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.820 3.586 1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.124 2.696 1.274 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.743 1.481 2.478 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.936 3.840 3.764 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.796 2.781 2.046 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.890 3.797 2.990 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.336 5.136 4.969 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.070 5.119 4.631 1.00 0.00 H new ATOM 546 N CYS A 38 -1.523 2.474 2.274 1.00 0.00 N ATOM 547 CA CYS A 38 -0.809 2.517 3.584 1.00 0.00 C ATOM 548 C CYS A 38 -1.343 3.646 4.468 1.00 0.00 C ATOM 549 O CYS A 38 -2.154 4.446 4.050 1.00 0.00 O ATOM 550 CB CYS A 38 0.647 2.794 3.219 1.00 0.00 C ATOM 551 SG CYS A 38 1.405 1.286 2.573 1.00 0.00 S ATOM 0 H CYS A 38 -1.275 3.213 1.616 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.941 1.591 4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.701 3.588 2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.193 3.141 4.096 1.00 0.00 H new ATOM 556 N TYR A 39 -0.875 3.725 5.687 1.00 0.00 N ATOM 557 CA TYR A 39 -1.340 4.817 6.592 1.00 0.00 C ATOM 558 C TYR A 39 -0.144 5.403 7.356 1.00 0.00 C ATOM 559 O TYR A 39 0.775 4.697 7.721 1.00 0.00 O ATOM 560 CB TYR A 39 -2.357 4.160 7.543 1.00 0.00 C ATOM 561 CG TYR A 39 -1.678 3.641 8.795 1.00 0.00 C ATOM 562 CD1 TYR A 39 -1.241 4.540 9.778 1.00 0.00 C ATOM 563 CD2 TYR A 39 -1.495 2.266 8.976 1.00 0.00 C ATOM 564 CE1 TYR A 39 -0.623 4.062 10.939 1.00 0.00 C ATOM 565 CE2 TYR A 39 -0.876 1.790 10.137 1.00 0.00 C ATOM 566 CZ TYR A 39 -0.441 2.686 11.118 1.00 0.00 C ATOM 567 OH TYR A 39 0.166 2.213 12.264 1.00 0.00 O ATOM 0 H TYR A 39 -0.194 3.083 6.093 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.798 5.644 6.050 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.125 4.884 7.816 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.860 3.339 7.032 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.381 5.602 9.639 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.831 1.572 8.220 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.287 4.755 11.696 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.734 0.728 10.276 1.00 0.00 H new ATOM 0 HH TYR A 39 0.213 1.235 12.229 1.00 0.00 H new ATOM 577 N THR A 40 -0.149 6.685 7.600 1.00 0.00 N ATOM 578 CA THR A 40 0.990 7.305 8.339 1.00 0.00 C ATOM 579 C THR A 40 0.536 7.769 9.725 1.00 0.00 C ATOM 580 O THR A 40 -0.056 8.833 9.808 1.00 0.00 O ATOM 581 CB THR A 40 1.413 8.503 7.488 1.00 0.00 C ATOM 582 OG1 THR A 40 0.283 9.005 6.787 1.00 0.00 O ATOM 583 CG2 THR A 40 2.486 8.070 6.489 1.00 0.00 C ATOM 584 OXT THR A 40 0.790 7.054 10.680 1.00 0.00 O ATOM 0 H THR A 40 -0.889 7.329 7.321 1.00 0.00 H new ATOM 0 HA THR A 40 1.809 6.603 8.492 1.00 0.00 H new ATOM 0 HB THR A 40 1.817 9.283 8.133 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.551 9.774 6.242 1.00 0.00 H new ATOM 0 HG21 THR A 40 2.786 8.925 5.884 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.352 7.686 7.029 1.00 0.00 H new ATOM 0 HG23 THR A 40 2.087 7.289 5.841 1.00 0.00 H new