USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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 Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.0549) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.007) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0121 K(o=-0.012,f=-1.9) USER MOD Single : A 34 ASN : amide:sc= -0.534 K(o=-0.53,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 176:sc= 0.324 (180deg=0.313) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.616 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.582 2.462 1.369 1.00 0.00 N ATOM 73 CA LEU A 6 4.072 1.769 2.596 1.00 0.00 C ATOM 74 C LEU A 6 5.395 1.055 2.314 1.00 0.00 C ATOM 75 O LEU A 6 5.773 0.851 1.178 1.00 0.00 O ATOM 76 CB LEU A 6 2.983 0.749 2.937 1.00 0.00 C ATOM 77 CG LEU A 6 1.617 1.436 2.958 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.528 0.396 3.235 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.603 2.497 4.060 1.00 0.00 C ATOM 0 HA LEU A 6 4.255 2.466 3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.984 -0.056 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.187 0.296 3.907 1.00 0.00 H new ATOM 0 HG LEU A 6 1.429 1.909 1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.446 0.885 3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.541 -0.362 2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.712 -0.076 4.200 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.631 2.989 4.079 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.788 2.023 5.024 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.380 3.236 3.864 1.00 0.00 H new ATOM 91 N ASP A 7 6.099 0.666 3.344 1.00 0.00 N ATOM 92 CA ASP A 7 7.395 -0.044 3.139 1.00 0.00 C ATOM 93 C ASP A 7 7.156 -1.555 3.060 1.00 0.00 C ATOM 94 O ASP A 7 8.036 -2.347 3.331 1.00 0.00 O ATOM 95 CB ASP A 7 8.237 0.304 4.369 1.00 0.00 C ATOM 96 CG ASP A 7 9.685 -0.140 4.145 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.149 -0.043 3.021 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.307 -0.569 5.104 1.00 0.00 O ATOM 0 H ASP A 7 5.832 0.809 4.318 1.00 0.00 H new ATOM 0 HA ASP A 7 7.889 0.251 2.213 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.200 1.377 4.555 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.828 -0.187 5.252 1.00 0.00 H new ATOM 103 N LEU A 8 5.969 -1.958 2.694 1.00 0.00 N ATOM 104 CA LEU A 8 5.670 -3.417 2.599 1.00 0.00 C ATOM 105 C LEU A 8 5.603 -3.850 1.136 1.00 0.00 C ATOM 106 O LEU A 8 5.263 -3.078 0.262 1.00 0.00 O ATOM 107 CB LEU A 8 4.310 -3.591 3.274 1.00 0.00 C ATOM 108 CG LEU A 8 4.310 -2.859 4.616 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.872 -2.720 5.118 1.00 0.00 C ATOM 110 CD2 LEU A 8 5.135 -3.656 5.630 1.00 0.00 C ATOM 0 H LEU A 8 5.193 -1.340 2.457 1.00 0.00 H new ATOM 0 HA LEU A 8 6.439 -4.026 3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.521 -3.198 2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.100 -4.650 3.425 1.00 0.00 H new ATOM 0 HG LEU A 8 4.748 -1.868 4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.870 -2.198 6.075 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.287 -2.153 4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.433 -3.710 5.243 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.136 -3.135 6.588 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.698 -4.647 5.756 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.159 -3.754 5.269 1.00 0.00 H new ATOM 122 N ALA A 9 5.929 -5.081 0.864 1.00 0.00 N ATOM 123 CA ALA A 9 5.890 -5.571 -0.542 1.00 0.00 C ATOM 124 C ALA A 9 4.440 -5.701 -1.016 1.00 0.00 C ATOM 125 O ALA A 9 3.522 -5.751 -0.223 1.00 0.00 O ATOM 126 CB ALA A 9 6.568 -6.939 -0.491 1.00 0.00 C ATOM 0 H ALA A 9 6.222 -5.771 1.556 1.00 0.00 H new ATOM 0 HA ALA A 9 6.386 -4.893 -1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.583 -7.375 -1.490 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.590 -6.825 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.015 -7.594 0.182 1.00 0.00 H new ATOM 132 N CYS A 10 4.225 -5.749 -2.302 1.00 0.00 N ATOM 133 CA CYS A 10 2.830 -5.868 -2.817 1.00 0.00 C ATOM 134 C CYS A 10 2.598 -7.250 -3.437 1.00 0.00 C ATOM 135 O CYS A 10 3.405 -8.148 -3.301 1.00 0.00 O ATOM 136 CB CYS A 10 2.703 -4.769 -3.875 1.00 0.00 C ATOM 137 SG CYS A 10 3.625 -5.235 -5.360 1.00 0.00 S ATOM 0 H CYS A 10 4.952 -5.711 -3.017 1.00 0.00 H new ATOM 0 HA CYS A 10 2.090 -5.758 -2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.653 -4.610 -4.123 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.084 -3.827 -3.481 1.00 0.00 H new ATOM 142 N GLY A 11 1.494 -7.422 -4.114 1.00 0.00 N ATOM 143 CA GLY A 11 1.197 -8.741 -4.743 1.00 0.00 C ATOM 144 C GLY A 11 -0.317 -8.899 -4.905 1.00 0.00 C ATOM 145 O GLY A 11 -0.798 -9.366 -5.919 1.00 0.00 O ATOM 0 H GLY A 11 0.784 -6.704 -4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.687 -8.811 -5.714 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.594 -9.548 -4.127 1.00 0.00 H new ATOM 149 N ALA A 12 -1.071 -8.513 -3.911 1.00 0.00 N ATOM 150 CA ALA A 12 -2.555 -8.636 -4.000 1.00 0.00 C ATOM 151 C ALA A 12 -3.219 -7.466 -3.271 1.00 0.00 C ATOM 152 O ALA A 12 -2.803 -7.077 -2.198 1.00 0.00 O ATOM 153 CB ALA A 12 -2.886 -9.958 -3.304 1.00 0.00 C ATOM 0 H ALA A 12 -0.722 -8.117 -3.038 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.913 -8.619 -5.029 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.963 -10.122 -3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.383 -10.776 -3.819 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.547 -9.919 -2.269 1.00 0.00 H new ATOM 159 N SER A 13 -4.247 -6.900 -3.845 1.00 0.00 N ATOM 160 CA SER A 13 -4.931 -5.757 -3.179 1.00 0.00 C ATOM 161 C SER A 13 -5.236 -6.109 -1.722 1.00 0.00 C ATOM 162 O SER A 13 -5.271 -5.253 -0.861 1.00 0.00 O ATOM 163 CB SER A 13 -6.223 -5.550 -3.969 1.00 0.00 C ATOM 164 OG SER A 13 -5.963 -4.700 -5.077 1.00 0.00 O ATOM 0 H SER A 13 -4.641 -7.180 -4.743 1.00 0.00 H new ATOM 0 HA SER A 13 -4.319 -4.855 -3.167 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.610 -6.509 -4.314 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.988 -5.110 -3.329 1.00 0.00 H new ATOM 0 HG SER A 13 -6.789 -4.566 -5.587 1.00 0.00 H new ATOM 170 N ARG A 14 -5.451 -7.365 -1.439 1.00 0.00 N ATOM 171 CA ARG A 14 -5.749 -7.770 -0.035 1.00 0.00 C ATOM 172 C ARG A 14 -4.475 -7.724 0.809 1.00 0.00 C ATOM 173 O ARG A 14 -4.448 -7.141 1.875 1.00 0.00 O ATOM 174 CB ARG A 14 -6.267 -9.203 -0.132 1.00 0.00 C ATOM 175 CG ARG A 14 -7.764 -9.231 0.184 1.00 0.00 C ATOM 176 CD ARG A 14 -8.297 -10.647 -0.033 1.00 0.00 C ATOM 177 NE ARG A 14 -7.511 -11.494 0.908 1.00 0.00 N ATOM 178 CZ ARG A 14 -7.282 -12.752 0.635 1.00 0.00 C ATOM 179 NH1 ARG A 14 -7.782 -13.298 -0.441 1.00 0.00 N ATOM 180 NH2 ARG A 14 -6.554 -13.471 1.447 1.00 0.00 N ATOM 0 H ARG A 14 -5.433 -8.127 -2.117 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.473 -7.106 0.437 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.089 -9.598 -1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.726 -9.844 0.564 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.936 -8.919 1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.296 -8.527 -0.456 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.365 -10.705 0.179 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.159 -10.969 -1.065 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.149 -11.089 1.771 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.356 -12.742 -1.075 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.599 -14.280 -0.647 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.166 -13.051 2.291 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.374 -14.453 1.237 1.00 0.00 H new ATOM 194 N GLU A 15 -3.418 -8.336 0.347 1.00 0.00 N ATOM 195 CA GLU A 15 -2.152 -8.320 1.133 1.00 0.00 C ATOM 196 C GLU A 15 -1.845 -6.891 1.586 1.00 0.00 C ATOM 197 O GLU A 15 -1.412 -6.661 2.698 1.00 0.00 O ATOM 198 CB GLU A 15 -1.077 -8.833 0.176 1.00 0.00 C ATOM 199 CG GLU A 15 0.101 -9.379 0.985 1.00 0.00 C ATOM 200 CD GLU A 15 1.017 -10.196 0.072 1.00 0.00 C ATOM 201 OE1 GLU A 15 0.535 -10.679 -0.940 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.184 -10.325 0.401 1.00 0.00 O ATOM 0 H GLU A 15 -3.377 -8.844 -0.537 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.209 -8.935 2.031 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.487 -9.614 -0.464 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.742 -8.028 -0.478 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.658 -8.557 1.435 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.264 -10.001 1.802 1.00 0.00 H new ATOM 209 N CYS A 16 -2.080 -5.925 0.737 1.00 0.00 N ATOM 210 CA CYS A 16 -1.818 -4.510 1.129 1.00 0.00 C ATOM 211 C CYS A 16 -3.022 -3.968 1.906 1.00 0.00 C ATOM 212 O CYS A 16 -2.916 -3.019 2.656 1.00 0.00 O ATOM 213 CB CYS A 16 -1.643 -3.742 -0.186 1.00 0.00 C ATOM 214 SG CYS A 16 -0.345 -4.513 -1.189 1.00 0.00 S ATOM 0 H CYS A 16 -2.441 -6.055 -0.208 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.939 -4.413 1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.583 -3.732 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.384 -2.704 0.022 1.00 0.00 H new ATOM 219 N TYR A 17 -4.165 -4.578 1.736 1.00 0.00 N ATOM 220 CA TYR A 17 -5.383 -4.114 2.464 1.00 0.00 C ATOM 221 C TYR A 17 -5.157 -4.220 3.973 1.00 0.00 C ATOM 222 O TYR A 17 -5.520 -3.341 4.731 1.00 0.00 O ATOM 223 CB TYR A 17 -6.495 -5.069 2.015 1.00 0.00 C ATOM 224 CG TYR A 17 -7.829 -4.602 2.552 1.00 0.00 C ATOM 225 CD1 TYR A 17 -8.067 -4.595 3.933 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.833 -4.182 1.668 1.00 0.00 C ATOM 227 CE1 TYR A 17 -9.305 -4.169 4.429 1.00 0.00 C ATOM 228 CE2 TYR A 17 -10.071 -3.754 2.165 1.00 0.00 C ATOM 229 CZ TYR A 17 -10.307 -3.748 3.545 1.00 0.00 C ATOM 230 OH TYR A 17 -11.527 -3.329 4.034 1.00 0.00 O ATOM 0 H TYR A 17 -4.308 -5.380 1.122 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.630 -3.074 2.250 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.528 -5.115 0.926 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.284 -6.078 2.370 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.295 -4.918 4.615 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.652 -4.188 0.603 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.488 -4.165 5.493 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.843 -3.429 1.484 1.00 0.00 H new ATOM 0 HH TYR A 17 -12.107 -3.070 3.288 1.00 0.00 H new ATOM 240 N ASP A 18 -4.553 -5.290 4.411 1.00 0.00 N ATOM 241 CA ASP A 18 -4.292 -5.458 5.870 1.00 0.00 C ATOM 242 C ASP A 18 -3.437 -4.295 6.387 1.00 0.00 C ATOM 243 O ASP A 18 -3.835 -3.590 7.293 1.00 0.00 O ATOM 244 CB ASP A 18 -3.539 -6.785 5.985 1.00 0.00 C ATOM 245 CG ASP A 18 -4.304 -7.735 6.910 1.00 0.00 C ATOM 246 OD1 ASP A 18 -5.382 -7.367 7.349 1.00 0.00 O ATOM 247 OD2 ASP A 18 -3.799 -8.815 7.165 1.00 0.00 O ATOM 0 H ASP A 18 -4.228 -6.057 3.822 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.207 -5.462 6.462 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.425 -7.236 4.999 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.536 -6.612 6.375 1.00 0.00 H new ATOM 252 N PRO A 19 -2.289 -4.125 5.782 1.00 0.00 N ATOM 253 CA PRO A 19 -1.371 -3.025 6.178 1.00 0.00 C ATOM 254 C PRO A 19 -1.963 -1.670 5.790 1.00 0.00 C ATOM 255 O PRO A 19 -2.112 -0.786 6.610 1.00 0.00 O ATOM 256 CB PRO A 19 -0.104 -3.305 5.376 1.00 0.00 C ATOM 257 CG PRO A 19 -0.561 -4.116 4.208 1.00 0.00 C ATOM 258 CD PRO A 19 -1.738 -4.928 4.683 1.00 0.00 C ATOM 0 HA PRO A 19 -1.192 -2.987 7.253 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.372 -2.379 5.052 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.629 -3.849 5.972 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.845 -3.472 3.376 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.238 -4.765 3.850 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.470 -5.076 3.889 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.432 -5.917 5.023 1.00 0.00 H new ATOM 266 N CYS A 20 -2.304 -1.505 4.544 1.00 0.00 N ATOM 267 CA CYS A 20 -2.892 -0.215 4.094 1.00 0.00 C ATOM 268 C CYS A 20 -4.024 0.181 5.036 1.00 0.00 C ATOM 269 O CYS A 20 -4.175 1.330 5.405 1.00 0.00 O ATOM 270 CB CYS A 20 -3.437 -0.508 2.696 1.00 0.00 C ATOM 271 SG CYS A 20 -3.955 1.034 1.911 1.00 0.00 S ATOM 0 H CYS A 20 -2.200 -2.211 3.815 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.172 0.603 4.088 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.672 -0.996 2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.280 -1.196 2.760 1.00 0.00 H new ATOM 276 N PHE A 21 -4.815 -0.776 5.429 1.00 0.00 N ATOM 277 CA PHE A 21 -5.948 -0.482 6.353 1.00 0.00 C ATOM 278 C PHE A 21 -5.413 0.002 7.702 1.00 0.00 C ATOM 279 O PHE A 21 -5.948 0.912 8.303 1.00 0.00 O ATOM 280 CB PHE A 21 -6.680 -1.815 6.512 1.00 0.00 C ATOM 281 CG PHE A 21 -7.652 -1.725 7.666 1.00 0.00 C ATOM 282 CD1 PHE A 21 -8.935 -1.204 7.461 1.00 0.00 C ATOM 283 CD2 PHE A 21 -7.269 -2.160 8.941 1.00 0.00 C ATOM 284 CE1 PHE A 21 -9.835 -1.117 8.530 1.00 0.00 C ATOM 285 CE2 PHE A 21 -8.169 -2.072 10.010 1.00 0.00 C ATOM 286 CZ PHE A 21 -9.451 -1.551 9.805 1.00 0.00 C ATOM 0 H PHE A 21 -4.727 -1.753 5.150 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.604 0.301 5.972 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.212 -2.061 5.593 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.963 -2.616 6.689 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.231 -0.869 6.478 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.280 -2.563 9.100 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.825 -0.715 8.371 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.873 -2.407 10.993 1.00 0.00 H new ATOM 0 HZ PHE A 21 -10.145 -1.483 10.630 1.00 0.00 H new ATOM 296 N LYS A 22 -4.364 -0.604 8.182 1.00 0.00 N ATOM 297 CA LYS A 22 -3.792 -0.186 9.493 1.00 0.00 C ATOM 298 C LYS A 22 -2.865 1.021 9.309 1.00 0.00 C ATOM 299 O LYS A 22 -2.686 1.820 10.206 1.00 0.00 O ATOM 300 CB LYS A 22 -3.006 -1.408 9.978 1.00 0.00 C ATOM 301 CG LYS A 22 -1.994 -0.984 11.044 1.00 0.00 C ATOM 302 CD LYS A 22 -0.584 -1.022 10.451 1.00 0.00 C ATOM 303 CE LYS A 22 0.219 0.174 10.970 1.00 0.00 C ATOM 304 NZ LYS A 22 0.561 -0.167 12.381 1.00 0.00 N ATOM 0 H LYS A 22 -3.876 -1.373 7.722 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.558 0.118 10.206 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.689 -2.152 10.388 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.490 -1.876 9.140 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.224 0.020 11.400 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.056 -1.649 11.905 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.088 -1.953 10.724 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.635 -0.995 9.363 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.118 0.333 10.374 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.365 1.093 10.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.217 0.584 13.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.112 -1.069 12.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.593 -0.254 12.477 1.00 0.00 H new ATOM 318 N ALA A 23 -2.268 1.154 8.156 1.00 0.00 N ATOM 319 CA ALA A 23 -1.347 2.303 7.921 1.00 0.00 C ATOM 320 C ALA A 23 -2.124 3.621 7.872 1.00 0.00 C ATOM 321 O ALA A 23 -2.050 4.428 8.777 1.00 0.00 O ATOM 322 CB ALA A 23 -0.693 2.017 6.570 1.00 0.00 C ATOM 0 H ALA A 23 -2.378 0.517 7.367 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.613 2.405 8.720 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.002 2.820 6.325 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.152 1.072 6.620 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.462 1.954 5.800 1.00 0.00 H new ATOM 328 N PHE A 24 -2.863 3.853 6.821 1.00 0.00 N ATOM 329 CA PHE A 24 -3.631 5.131 6.722 1.00 0.00 C ATOM 330 C PHE A 24 -5.032 4.970 7.322 1.00 0.00 C ATOM 331 O PHE A 24 -5.313 5.445 8.405 1.00 0.00 O ATOM 332 CB PHE A 24 -3.721 5.424 5.223 1.00 0.00 C ATOM 333 CG PHE A 24 -2.332 5.591 4.655 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.555 6.697 5.020 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.821 4.641 3.761 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.267 6.852 4.492 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.533 4.797 3.233 1.00 0.00 C ATOM 338 CZ PHE A 24 0.244 5.903 3.599 1.00 0.00 C ATOM 0 H PHE A 24 -2.969 3.218 6.030 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.148 5.940 7.271 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.238 4.611 4.714 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.305 6.328 5.053 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.949 7.430 5.708 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.420 3.788 3.479 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.333 7.705 4.774 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.139 4.065 2.544 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.237 6.024 3.192 1.00 0.00 H new ATOM 348 N GLY A 25 -5.911 4.307 6.622 1.00 0.00 N ATOM 349 CA GLY A 25 -7.291 4.112 7.136 1.00 0.00 C ATOM 350 C GLY A 25 -8.098 3.324 6.104 1.00 0.00 C ATOM 351 O GLY A 25 -8.392 2.160 6.289 1.00 0.00 O ATOM 0 H GLY A 25 -5.728 3.890 5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.267 3.576 8.085 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.762 5.076 7.326 1.00 0.00 H new ATOM 355 N ARG A 26 -8.450 3.946 5.013 1.00 0.00 N ATOM 356 CA ARG A 26 -9.228 3.226 3.966 1.00 0.00 C ATOM 357 C ARG A 26 -8.339 2.181 3.287 1.00 0.00 C ATOM 358 O ARG A 26 -7.203 2.447 2.944 1.00 0.00 O ATOM 359 CB ARG A 26 -9.652 4.304 2.968 1.00 0.00 C ATOM 360 CG ARG A 26 -10.846 5.080 3.529 1.00 0.00 C ATOM 361 CD ARG A 26 -12.135 4.574 2.878 1.00 0.00 C ATOM 362 NE ARG A 26 -13.228 5.033 3.781 1.00 0.00 N ATOM 363 CZ ARG A 26 -13.500 4.369 4.874 1.00 0.00 C ATOM 364 NH1 ARG A 26 -12.797 3.316 5.199 1.00 0.00 N ATOM 365 NH2 ARG A 26 -14.472 4.766 5.649 1.00 0.00 N ATOM 0 H ARG A 26 -8.233 4.920 4.801 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.089 2.699 4.376 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.821 4.983 2.776 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.917 3.847 2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.899 4.955 4.611 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.723 6.146 3.337 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.256 4.980 1.874 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -12.130 3.488 2.784 1.00 0.00 H new ATOM 0 HE ARG A 26 -13.765 5.867 3.546 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.032 3.009 4.599 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.014 2.802 6.053 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -15.017 5.592 5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.687 4.250 6.502 1.00 0.00 H new ATOM 379 N ALA A 27 -8.840 0.994 3.096 1.00 0.00 N ATOM 380 CA ALA A 27 -8.014 -0.065 2.448 1.00 0.00 C ATOM 381 C ALA A 27 -8.076 0.055 0.922 1.00 0.00 C ATOM 382 O ALA A 27 -8.499 -0.854 0.236 1.00 0.00 O ATOM 383 CB ALA A 27 -8.636 -1.381 2.909 1.00 0.00 C ATOM 0 H ALA A 27 -9.784 0.710 3.359 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.962 0.012 2.721 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.085 -2.215 2.475 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.592 -1.443 3.996 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.676 -1.425 2.585 1.00 0.00 H new ATOM 389 N HIS A 28 -7.652 1.166 0.385 1.00 0.00 N ATOM 390 CA HIS A 28 -7.681 1.336 -1.098 1.00 0.00 C ATOM 391 C HIS A 28 -6.311 1.800 -1.602 1.00 0.00 C ATOM 392 O HIS A 28 -5.894 2.916 -1.357 1.00 0.00 O ATOM 393 CB HIS A 28 -8.739 2.408 -1.359 1.00 0.00 C ATOM 394 CG HIS A 28 -9.362 2.178 -2.708 1.00 0.00 C ATOM 395 ND1 HIS A 28 -10.624 1.622 -2.856 1.00 0.00 N ATOM 396 CD2 HIS A 28 -8.910 2.423 -3.981 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.885 1.555 -4.174 1.00 0.00 C ATOM 398 NE2 HIS A 28 -9.874 2.029 -4.906 1.00 0.00 N ATOM 0 H HIS A 28 -7.287 1.963 0.907 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.913 0.404 -1.614 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.504 2.376 -0.583 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.286 3.399 -1.320 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.952 2.856 -4.228 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.802 1.165 -4.590 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.819 2.090 -5.923 1.00 0.00 H new ATOM 406 N GLY A 29 -5.605 0.953 -2.303 1.00 0.00 N ATOM 407 CA GLY A 29 -4.263 1.352 -2.817 1.00 0.00 C ATOM 408 C GLY A 29 -3.854 0.436 -3.973 1.00 0.00 C ATOM 409 O GLY A 29 -4.675 -0.004 -4.753 1.00 0.00 O ATOM 0 H GLY A 29 -5.898 0.006 -2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.286 2.388 -3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.525 1.293 -2.017 1.00 0.00 H new ATOM 413 N LYS A 30 -2.585 0.153 -4.090 1.00 0.00 N ATOM 414 CA LYS A 30 -2.109 -0.729 -5.196 1.00 0.00 C ATOM 415 C LYS A 30 -0.649 -1.140 -4.943 1.00 0.00 C ATOM 416 O LYS A 30 -0.216 -1.219 -3.811 1.00 0.00 O ATOM 417 CB LYS A 30 -2.243 0.132 -6.455 1.00 0.00 C ATOM 418 CG LYS A 30 -3.558 -0.212 -7.164 1.00 0.00 C ATOM 419 CD LYS A 30 -3.345 -0.205 -8.681 1.00 0.00 C ATOM 420 CE LYS A 30 -4.219 0.881 -9.314 1.00 0.00 C ATOM 421 NZ LYS A 30 -5.218 0.146 -10.140 1.00 0.00 N ATOM 0 H LYS A 30 -1.855 0.495 -3.466 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.677 -1.655 -5.283 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.224 1.189 -6.191 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.399 -0.045 -7.122 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.911 -1.192 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.328 0.510 -6.892 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.295 -0.022 -8.911 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.597 -1.180 -9.099 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.708 1.487 -8.551 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.624 1.558 -9.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.852 0.827 -10.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.725 -0.417 -10.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.775 -0.486 -9.530 1.00 0.00 H new ATOM 435 N CYS A 31 0.113 -1.411 -5.973 1.00 0.00 N ATOM 436 CA CYS A 31 1.532 -1.824 -5.753 1.00 0.00 C ATOM 437 C CYS A 31 2.506 -0.831 -6.404 1.00 0.00 C ATOM 438 O CYS A 31 2.633 -0.771 -7.611 1.00 0.00 O ATOM 439 CB CYS A 31 1.645 -3.198 -6.418 1.00 0.00 C ATOM 440 SG CYS A 31 3.391 -3.654 -6.597 1.00 0.00 S ATOM 0 H CYS A 31 -0.183 -1.365 -6.948 1.00 0.00 H new ATOM 0 HA CYS A 31 1.787 -1.851 -4.693 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.124 -3.945 -5.819 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.163 -3.180 -7.395 1.00 0.00 H new ATOM 445 N MET A 32 3.214 -0.071 -5.608 1.00 0.00 N ATOM 446 CA MET A 32 4.205 0.896 -6.172 1.00 0.00 C ATOM 447 C MET A 32 5.622 0.362 -5.942 1.00 0.00 C ATOM 448 O MET A 32 6.058 0.202 -4.820 1.00 0.00 O ATOM 449 CB MET A 32 3.999 2.201 -5.398 1.00 0.00 C ATOM 450 CG MET A 32 5.178 3.143 -5.663 1.00 0.00 C ATOM 451 SD MET A 32 4.564 4.709 -6.333 1.00 0.00 S ATOM 452 CE MET A 32 5.287 4.553 -7.986 1.00 0.00 C ATOM 0 H MET A 32 3.149 -0.078 -4.590 1.00 0.00 H new ATOM 0 HA MET A 32 4.072 1.045 -7.244 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.066 2.674 -5.703 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.917 1.994 -4.331 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.729 3.322 -4.739 1.00 0.00 H new ATOM 0 HG3 MET A 32 5.874 2.683 -6.365 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.028 5.429 -8.581 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.371 4.478 -7.903 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.897 3.658 -8.471 1.00 0.00 H new ATOM 462 N ASN A 33 6.342 0.072 -6.992 1.00 0.00 N ATOM 463 CA ASN A 33 7.726 -0.462 -6.824 1.00 0.00 C ATOM 464 C ASN A 33 7.701 -1.736 -5.974 1.00 0.00 C ATOM 465 O ASN A 33 8.384 -1.840 -4.975 1.00 0.00 O ATOM 466 CB ASN A 33 8.497 0.641 -6.099 1.00 0.00 C ATOM 467 CG ASN A 33 9.993 0.472 -6.369 1.00 0.00 C ATOM 468 OD1 ASN A 33 10.446 -0.612 -6.679 1.00 0.00 O ATOM 469 ND2 ASN A 33 10.784 1.504 -6.269 1.00 0.00 N ATOM 0 H ASN A 33 6.033 0.181 -7.958 1.00 0.00 H new ATOM 0 HA ASN A 33 8.183 -0.720 -7.779 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.162 1.620 -6.441 1.00 0.00 H new ATOM 0 HB3 ASN A 33 8.301 0.594 -5.028 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.782 1.401 -6.451 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.404 2.414 -6.009 1.00 0.00 H new ATOM 476 N ASN A 34 6.911 -2.700 -6.360 1.00 0.00 N ATOM 477 CA ASN A 34 6.830 -3.968 -5.576 1.00 0.00 C ATOM 478 C ASN A 34 6.395 -3.677 -4.136 1.00 0.00 C ATOM 479 O ASN A 34 6.471 -4.526 -3.271 1.00 0.00 O ATOM 480 CB ASN A 34 8.242 -4.552 -5.607 1.00 0.00 C ATOM 481 CG ASN A 34 8.642 -4.837 -7.056 1.00 0.00 C ATOM 482 OD1 ASN A 34 9.775 -4.627 -7.439 1.00 0.00 O ATOM 483 ND2 ASN A 34 7.750 -5.306 -7.886 1.00 0.00 N ATOM 0 H ASN A 34 6.315 -2.665 -7.187 1.00 0.00 H new ATOM 0 HA ASN A 34 6.098 -4.661 -5.992 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.946 -3.854 -5.154 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.281 -5.470 -5.020 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.005 -5.496 -8.855 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.798 -5.483 -7.565 1.00 0.00 H new ATOM 490 N LYS A 35 5.926 -2.486 -3.879 1.00 0.00 N ATOM 491 CA LYS A 35 5.469 -2.139 -2.504 1.00 0.00 C ATOM 492 C LYS A 35 3.986 -1.763 -2.554 1.00 0.00 C ATOM 493 O LYS A 35 3.455 -1.470 -3.604 1.00 0.00 O ATOM 494 CB LYS A 35 6.332 -0.946 -2.085 1.00 0.00 C ATOM 495 CG LYS A 35 7.811 -1.333 -2.173 1.00 0.00 C ATOM 496 CD LYS A 35 8.524 -0.964 -0.869 1.00 0.00 C ATOM 497 CE LYS A 35 8.559 0.558 -0.712 1.00 0.00 C ATOM 498 NZ LYS A 35 9.785 0.832 0.089 1.00 0.00 N ATOM 0 H LYS A 35 5.840 -1.736 -4.565 1.00 0.00 H new ATOM 0 HA LYS A 35 5.571 -2.961 -1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.129 -0.092 -2.731 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.084 -0.643 -1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.906 -2.403 -2.359 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.281 -0.820 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.008 -1.415 -0.021 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.539 -1.362 -0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.601 1.054 -1.681 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.666 0.924 -0.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.916 1.859 0.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.684 0.409 1.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.611 0.419 -0.389 1.00 0.00 H new ATOM 512 N CYS A 36 3.304 -1.787 -1.444 1.00 0.00 N ATOM 513 CA CYS A 36 1.852 -1.448 -1.470 1.00 0.00 C ATOM 514 C CYS A 36 1.639 0.067 -1.411 1.00 0.00 C ATOM 515 O CYS A 36 1.931 0.706 -0.419 1.00 0.00 O ATOM 516 CB CYS A 36 1.260 -2.110 -0.223 1.00 0.00 C ATOM 517 SG CYS A 36 1.398 -3.912 -0.354 1.00 0.00 S ATOM 0 H CYS A 36 3.683 -2.024 -0.527 1.00 0.00 H new ATOM 0 HA CYS A 36 1.379 -1.796 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.783 -1.761 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.214 -1.824 -0.111 1.00 0.00 H new ATOM 522 N ARG A 37 1.104 0.644 -2.454 1.00 0.00 N ATOM 523 CA ARG A 37 0.843 2.110 -2.438 1.00 0.00 C ATOM 524 C ARG A 37 -0.605 2.339 -2.005 1.00 0.00 C ATOM 525 O ARG A 37 -1.459 1.504 -2.232 1.00 0.00 O ATOM 526 CB ARG A 37 1.069 2.582 -3.878 1.00 0.00 C ATOM 527 CG ARG A 37 -0.128 2.190 -4.746 1.00 0.00 C ATOM 528 CD ARG A 37 0.194 2.456 -6.218 1.00 0.00 C ATOM 529 NE ARG A 37 -0.771 3.511 -6.638 1.00 0.00 N ATOM 530 CZ ARG A 37 -1.079 3.661 -7.901 1.00 0.00 C ATOM 531 NH1 ARG A 37 -0.560 2.875 -8.804 1.00 0.00 N ATOM 532 NH2 ARG A 37 -1.911 4.601 -8.260 1.00 0.00 N ATOM 0 H ARG A 37 0.838 0.164 -3.314 1.00 0.00 H new ATOM 0 HA ARG A 37 1.488 2.654 -1.748 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.206 3.663 -3.899 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.981 2.137 -4.277 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.366 1.136 -4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.008 2.760 -4.447 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.224 2.791 -6.343 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.077 1.553 -6.817 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.194 4.120 -5.937 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.089 2.139 -8.527 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.804 2.997 -9.787 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.319 5.217 -7.557 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.153 4.720 -9.244 1.00 0.00 H new ATOM 546 N CYS A 38 -0.902 3.439 -1.376 1.00 0.00 N ATOM 547 CA CYS A 38 -2.307 3.657 -0.938 1.00 0.00 C ATOM 548 C CYS A 38 -2.688 5.136 -0.994 1.00 0.00 C ATOM 549 O CYS A 38 -1.859 6.001 -1.195 1.00 0.00 O ATOM 550 CB CYS A 38 -2.344 3.159 0.504 1.00 0.00 C ATOM 551 SG CYS A 38 -2.544 1.362 0.507 1.00 0.00 S ATOM 0 H CYS A 38 -0.246 4.186 -1.149 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.013 3.136 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.425 3.436 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.166 3.629 1.043 1.00 0.00 H new ATOM 556 N TYR A 39 -3.947 5.423 -0.809 1.00 0.00 N ATOM 557 CA TYR A 39 -4.410 6.838 -0.838 1.00 0.00 C ATOM 558 C TYR A 39 -3.715 7.645 0.262 1.00 0.00 C ATOM 559 O TYR A 39 -2.722 7.224 0.821 1.00 0.00 O ATOM 560 CB TYR A 39 -5.923 6.759 -0.600 1.00 0.00 C ATOM 561 CG TYR A 39 -6.211 6.575 0.873 1.00 0.00 C ATOM 562 CD1 TYR A 39 -5.931 5.353 1.500 1.00 0.00 C ATOM 563 CD2 TYR A 39 -6.765 7.628 1.611 1.00 0.00 C ATOM 564 CE1 TYR A 39 -6.204 5.187 2.862 1.00 0.00 C ATOM 565 CE2 TYR A 39 -7.039 7.461 2.973 1.00 0.00 C ATOM 566 CZ TYR A 39 -6.758 6.241 3.599 1.00 0.00 C ATOM 567 OH TYR A 39 -7.029 6.076 4.942 1.00 0.00 O ATOM 0 H TYR A 39 -4.679 4.733 -0.638 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.177 7.338 -1.778 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -6.403 7.668 -0.961 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -6.345 5.929 -1.167 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.505 4.540 0.932 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.981 8.570 1.129 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.987 4.246 3.345 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.467 8.273 3.541 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.410 6.904 5.303 1.00 0.00 H new ATOM 577 N THR A 40 -4.226 8.803 0.569 1.00 0.00 N ATOM 578 CA THR A 40 -3.589 9.642 1.627 1.00 0.00 C ATOM 579 C THR A 40 -3.396 8.823 2.909 1.00 0.00 C ATOM 580 O THR A 40 -2.926 9.387 3.883 1.00 0.00 O ATOM 581 CB THR A 40 -4.560 10.815 1.845 1.00 0.00 C ATOM 582 OG1 THR A 40 -3.825 11.964 2.244 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.592 10.472 2.925 1.00 0.00 C ATOM 584 OXT THR A 40 -3.723 7.647 2.893 1.00 0.00 O ATOM 0 H THR A 40 -5.056 9.207 0.135 1.00 0.00 H new ATOM 0 HA THR A 40 -2.599 9.996 1.341 1.00 0.00 H new ATOM 0 HB THR A 40 -5.086 11.012 0.911 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.440 12.714 2.382 1.00 0.00 H new ATOM 0 HG21 THR A 40 -6.268 11.316 3.063 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.163 9.596 2.618 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.080 10.261 3.864 1.00 0.00 H new