USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 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 92:sc= 0.511 USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= 1.19 (180deg=0.998) USER MOD Single : A 28 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.065) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 177:sc= -0.795 (180deg=-0.876) USER MOD Single : A 33 ASN : amide:sc= -0.0467 K(o=-0.047,f=-2!) USER MOD Single : A 34 ASN : amide:sc= -1.44! C(o=-1.4!,f=-1.6!) USER MOD Single : A 35 LYS NZ :NH3+ 172:sc= 0.034 (180deg=-0.00372) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 -0.768 4.007 -2.895 1.00 0.00 N ATOM 73 CA LEU A 6 0.423 3.873 -3.785 1.00 0.00 C ATOM 74 C LEU A 6 -0.025 3.651 -5.230 1.00 0.00 C ATOM 75 O LEU A 6 -1.200 3.657 -5.536 1.00 0.00 O ATOM 76 CB LEU A 6 1.176 2.642 -3.276 1.00 0.00 C ATOM 77 CG LEU A 6 1.459 2.789 -1.783 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.476 1.731 -1.351 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.024 4.184 -1.503 1.00 0.00 C ATOM 0 HA LEU A 6 1.046 4.767 -3.768 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.586 1.743 -3.457 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.112 2.525 -3.823 1.00 0.00 H new ATOM 0 HG LEU A 6 0.533 2.654 -1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.679 1.835 -0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.074 0.737 -1.548 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.401 1.866 -1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.226 4.288 -0.437 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.950 4.321 -2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.300 4.938 -1.810 1.00 0.00 H new ATOM 91 N ASP A 7 0.906 3.442 -6.117 1.00 0.00 N ATOM 92 CA ASP A 7 0.538 3.205 -7.539 1.00 0.00 C ATOM 93 C ASP A 7 0.901 1.773 -7.930 1.00 0.00 C ATOM 94 O ASP A 7 1.118 1.470 -9.087 1.00 0.00 O ATOM 95 CB ASP A 7 1.365 4.211 -8.339 1.00 0.00 C ATOM 96 CG ASP A 7 0.972 4.131 -9.815 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.193 4.339 -10.109 1.00 0.00 O ATOM 98 OD2 ASP A 7 1.843 3.862 -10.625 1.00 0.00 O ATOM 0 H ASP A 7 1.906 3.425 -5.918 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.529 3.329 -7.723 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.197 5.219 -7.961 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.428 4.000 -8.222 1.00 0.00 H new ATOM 103 N LEU A 8 0.974 0.889 -6.970 1.00 0.00 N ATOM 104 CA LEU A 8 1.327 -0.524 -7.286 1.00 0.00 C ATOM 105 C LEU A 8 0.161 -1.458 -6.961 1.00 0.00 C ATOM 106 O LEU A 8 -0.566 -1.262 -6.004 1.00 0.00 O ATOM 107 CB LEU A 8 2.533 -0.843 -6.401 1.00 0.00 C ATOM 108 CG LEU A 8 3.636 0.181 -6.665 1.00 0.00 C ATOM 109 CD1 LEU A 8 4.816 -0.082 -5.728 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.103 0.060 -8.116 1.00 0.00 C ATOM 0 H LEU A 8 0.805 1.085 -5.983 1.00 0.00 H new ATOM 0 HA LEU A 8 1.550 -0.660 -8.344 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.244 -0.821 -5.350 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.897 -1.849 -6.610 1.00 0.00 H new ATOM 0 HG LEU A 8 3.249 1.184 -6.487 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.602 0.649 -5.918 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.485 0.002 -4.693 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.204 -1.085 -5.904 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.890 0.790 -8.307 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.489 -0.944 -8.292 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.264 0.248 -8.785 1.00 0.00 H new ATOM 122 N ALA A 9 -0.015 -2.474 -7.758 1.00 0.00 N ATOM 123 CA ALA A 9 -1.125 -3.440 -7.519 1.00 0.00 C ATOM 124 C ALA A 9 -0.809 -4.315 -6.303 1.00 0.00 C ATOM 125 O ALA A 9 0.246 -4.912 -6.216 1.00 0.00 O ATOM 126 CB ALA A 9 -1.178 -4.286 -8.791 1.00 0.00 C ATOM 0 H ALA A 9 0.566 -2.679 -8.571 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.075 -2.946 -7.314 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.972 -5.028 -8.702 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.377 -3.643 -9.648 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.223 -4.792 -8.932 1.00 0.00 H new ATOM 132 N CYS A 10 -1.709 -4.395 -5.360 1.00 0.00 N ATOM 133 CA CYS A 10 -1.445 -5.233 -4.153 1.00 0.00 C ATOM 134 C CYS A 10 -1.334 -6.708 -4.550 1.00 0.00 C ATOM 135 O CYS A 10 -1.500 -7.064 -5.700 1.00 0.00 O ATOM 136 CB CYS A 10 -2.646 -5.005 -3.228 1.00 0.00 C ATOM 137 SG CYS A 10 -4.097 -5.878 -3.872 1.00 0.00 S ATOM 0 H CYS A 10 -2.611 -3.919 -5.372 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.509 -4.966 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.414 -5.359 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.858 -3.939 -3.149 1.00 0.00 H new ATOM 142 N GLY A 11 -1.055 -7.569 -3.609 1.00 0.00 N ATOM 143 CA GLY A 11 -0.935 -9.018 -3.940 1.00 0.00 C ATOM 144 C GLY A 11 -0.091 -9.718 -2.874 1.00 0.00 C ATOM 145 O GLY A 11 -0.578 -10.543 -2.125 1.00 0.00 O ATOM 0 H GLY A 11 -0.905 -7.333 -2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.924 -9.473 -3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.476 -9.141 -4.921 1.00 0.00 H new ATOM 149 N ALA A 12 1.171 -9.396 -2.797 1.00 0.00 N ATOM 150 CA ALA A 12 2.043 -10.041 -1.776 1.00 0.00 C ATOM 151 C ALA A 12 2.312 -9.065 -0.628 1.00 0.00 C ATOM 152 O ALA A 12 2.449 -7.875 -0.833 1.00 0.00 O ATOM 153 CB ALA A 12 3.340 -10.378 -2.512 1.00 0.00 C ATOM 0 H ALA A 12 1.636 -8.714 -3.397 1.00 0.00 H new ATOM 0 HA ALA A 12 1.585 -10.929 -1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.035 -10.858 -1.823 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.124 -11.054 -3.339 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.787 -9.462 -2.899 1.00 0.00 H new ATOM 159 N SER A 13 2.382 -9.556 0.578 1.00 0.00 N ATOM 160 CA SER A 13 2.636 -8.651 1.736 1.00 0.00 C ATOM 161 C SER A 13 4.034 -8.037 1.636 1.00 0.00 C ATOM 162 O SER A 13 4.193 -6.832 1.638 1.00 0.00 O ATOM 163 CB SER A 13 2.532 -9.545 2.970 1.00 0.00 C ATOM 164 OG SER A 13 2.610 -8.740 4.139 1.00 0.00 O ATOM 0 H SER A 13 2.275 -10.543 0.813 1.00 0.00 H new ATOM 0 HA SER A 13 1.929 -7.822 1.771 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.592 -10.096 2.956 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.334 -10.283 2.968 1.00 0.00 H new ATOM 0 HG SER A 13 2.542 -9.310 4.934 1.00 0.00 H new ATOM 170 N ARG A 14 5.049 -8.852 1.552 1.00 0.00 N ATOM 171 CA ARG A 14 6.433 -8.307 1.455 1.00 0.00 C ATOM 172 C ARG A 14 6.559 -7.398 0.231 1.00 0.00 C ATOM 173 O ARG A 14 7.333 -6.461 0.220 1.00 0.00 O ATOM 174 CB ARG A 14 7.340 -9.529 1.314 1.00 0.00 C ATOM 175 CG ARG A 14 8.456 -9.455 2.358 1.00 0.00 C ATOM 176 CD ARG A 14 8.007 -10.163 3.638 1.00 0.00 C ATOM 177 NE ARG A 14 9.205 -10.914 4.102 1.00 0.00 N ATOM 178 CZ ARG A 14 10.230 -10.272 4.595 1.00 0.00 C ATOM 179 NH1 ARG A 14 10.205 -8.969 4.691 1.00 0.00 N ATOM 180 NH2 ARG A 14 11.282 -10.935 4.991 1.00 0.00 N ATOM 0 H ARG A 14 4.981 -9.870 1.546 1.00 0.00 H new ATOM 0 HA ARG A 14 6.699 -7.707 2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.761 -10.443 1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.766 -9.566 0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.362 -9.921 1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.700 -8.414 2.572 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.674 -9.447 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.170 -10.834 3.445 1.00 0.00 H new ATOM 0 HE ARG A 14 9.226 -11.932 4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.383 -8.450 4.380 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.007 -8.471 5.076 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.302 -11.952 4.915 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.084 -10.436 5.376 1.00 0.00 H new ATOM 194 N GLU A 15 5.803 -7.662 -0.800 1.00 0.00 N ATOM 195 CA GLU A 15 5.885 -6.803 -2.017 1.00 0.00 C ATOM 196 C GLU A 15 5.456 -5.372 -1.677 1.00 0.00 C ATOM 197 O GLU A 15 6.223 -4.439 -1.805 1.00 0.00 O ATOM 198 CB GLU A 15 4.917 -7.434 -3.019 1.00 0.00 C ATOM 199 CG GLU A 15 5.387 -7.128 -4.443 1.00 0.00 C ATOM 200 CD GLU A 15 4.736 -8.111 -5.420 1.00 0.00 C ATOM 201 OE1 GLU A 15 4.955 -9.302 -5.265 1.00 0.00 O ATOM 202 OE2 GLU A 15 4.032 -7.657 -6.306 1.00 0.00 O ATOM 0 H GLU A 15 5.135 -8.431 -0.853 1.00 0.00 H new ATOM 0 HA GLU A 15 6.897 -6.746 -2.417 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.868 -8.512 -2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.911 -7.044 -2.865 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.124 -6.105 -4.712 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.473 -7.205 -4.503 1.00 0.00 H new ATOM 209 N CYS A 16 4.238 -5.193 -1.240 1.00 0.00 N ATOM 210 CA CYS A 16 3.763 -3.822 -0.887 1.00 0.00 C ATOM 211 C CYS A 16 4.510 -3.305 0.346 1.00 0.00 C ATOM 212 O CYS A 16 4.425 -2.145 0.695 1.00 0.00 O ATOM 213 CB CYS A 16 2.273 -3.984 -0.585 1.00 0.00 C ATOM 214 SG CYS A 16 1.330 -3.925 -2.129 1.00 0.00 S ATOM 0 H CYS A 16 3.551 -5.936 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 16 3.939 -3.104 -1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.096 -4.931 -0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.940 -3.193 0.087 1.00 0.00 H new ATOM 219 N TYR A 17 5.254 -4.156 1.000 1.00 0.00 N ATOM 220 CA TYR A 17 6.020 -3.712 2.200 1.00 0.00 C ATOM 221 C TYR A 17 7.250 -2.922 1.744 1.00 0.00 C ATOM 222 O TYR A 17 7.612 -1.920 2.328 1.00 0.00 O ATOM 223 CB TYR A 17 6.413 -5.017 2.906 1.00 0.00 C ATOM 224 CG TYR A 17 7.646 -4.820 3.763 1.00 0.00 C ATOM 225 CD1 TYR A 17 8.901 -4.659 3.163 1.00 0.00 C ATOM 226 CD2 TYR A 17 7.534 -4.816 5.159 1.00 0.00 C ATOM 227 CE1 TYR A 17 10.042 -4.490 3.957 1.00 0.00 C ATOM 228 CE2 TYR A 17 8.676 -4.651 5.954 1.00 0.00 C ATOM 229 CZ TYR A 17 9.929 -4.487 5.352 1.00 0.00 C ATOM 230 OH TYR A 17 11.056 -4.325 6.134 1.00 0.00 O ATOM 0 H TYR A 17 5.364 -5.140 0.755 1.00 0.00 H new ATOM 0 HA TYR A 17 5.456 -3.058 2.865 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.586 -5.362 3.526 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.601 -5.793 2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.989 -4.665 2.087 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.567 -4.940 5.623 1.00 0.00 H new ATOM 0 HE1 TYR A 17 11.009 -4.362 3.493 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.589 -4.650 7.031 1.00 0.00 H new ATOM 0 HH TYR A 17 11.183 -3.374 6.332 1.00 0.00 H new ATOM 240 N ASP A 18 7.881 -3.362 0.690 1.00 0.00 N ATOM 241 CA ASP A 18 9.076 -2.640 0.168 1.00 0.00 C ATOM 242 C ASP A 18 8.743 -1.166 -0.102 1.00 0.00 C ATOM 243 O ASP A 18 9.442 -0.282 0.354 1.00 0.00 O ATOM 244 CB ASP A 18 9.424 -3.353 -1.139 1.00 0.00 C ATOM 245 CG ASP A 18 10.773 -4.059 -0.995 1.00 0.00 C ATOM 246 OD1 ASP A 18 11.770 -3.368 -0.868 1.00 0.00 O ATOM 247 OD2 ASP A 18 10.786 -5.279 -1.012 1.00 0.00 O ATOM 0 H ASP A 18 7.618 -4.196 0.165 1.00 0.00 H new ATOM 0 HA ASP A 18 9.902 -2.650 0.879 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.648 -4.077 -1.388 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.464 -2.634 -1.958 1.00 0.00 H new ATOM 252 N PRO A 19 7.684 -0.945 -0.844 1.00 0.00 N ATOM 253 CA PRO A 19 7.266 0.441 -1.182 1.00 0.00 C ATOM 254 C PRO A 19 6.791 1.197 0.063 1.00 0.00 C ATOM 255 O PRO A 19 7.321 2.235 0.408 1.00 0.00 O ATOM 256 CB PRO A 19 6.120 0.236 -2.174 1.00 0.00 C ATOM 257 CG PRO A 19 5.599 -1.129 -1.878 1.00 0.00 C ATOM 258 CD PRO A 19 6.780 -1.944 -1.432 1.00 0.00 C ATOM 0 HA PRO A 19 8.080 1.040 -1.591 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.345 0.992 -2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.470 0.311 -3.204 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.835 -1.094 -1.101 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.135 -1.568 -2.761 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.492 -2.703 -0.704 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.247 -2.465 -2.268 1.00 0.00 H new ATOM 266 N CYS A 20 5.797 0.693 0.739 1.00 0.00 N ATOM 267 CA CYS A 20 5.293 1.394 1.956 1.00 0.00 C ATOM 268 C CYS A 20 6.419 1.556 2.979 1.00 0.00 C ATOM 269 O CYS A 20 6.463 2.516 3.722 1.00 0.00 O ATOM 270 CB CYS A 20 4.197 0.485 2.509 1.00 0.00 C ATOM 271 SG CYS A 20 3.124 1.438 3.610 1.00 0.00 S ATOM 0 H CYS A 20 5.311 -0.172 0.503 1.00 0.00 H new ATOM 0 HA CYS A 20 4.922 2.394 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.614 0.062 1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.641 -0.351 3.050 1.00 0.00 H new ATOM 276 N PHE A 21 7.325 0.622 3.025 1.00 0.00 N ATOM 277 CA PHE A 21 8.445 0.717 4.004 1.00 0.00 C ATOM 278 C PHE A 21 9.382 1.871 3.639 1.00 0.00 C ATOM 279 O PHE A 21 9.939 2.525 4.499 1.00 0.00 O ATOM 280 CB PHE A 21 9.179 -0.619 3.899 1.00 0.00 C ATOM 281 CG PHE A 21 10.425 -0.576 4.749 1.00 0.00 C ATOM 282 CD1 PHE A 21 11.618 -0.070 4.219 1.00 0.00 C ATOM 283 CD2 PHE A 21 10.386 -1.042 6.068 1.00 0.00 C ATOM 284 CE1 PHE A 21 12.773 -0.030 5.010 1.00 0.00 C ATOM 285 CE2 PHE A 21 11.541 -1.002 6.858 1.00 0.00 C ATOM 286 CZ PHE A 21 12.735 -0.497 6.329 1.00 0.00 C ATOM 0 H PHE A 21 7.340 -0.204 2.427 1.00 0.00 H new ATOM 0 HA PHE A 21 8.087 0.910 5.015 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.529 -1.430 4.228 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.441 -0.822 2.861 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.648 0.289 3.201 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.465 -1.432 6.476 1.00 0.00 H new ATOM 0 HE1 PHE A 21 13.693 0.361 4.602 1.00 0.00 H new ATOM 0 HE2 PHE A 21 11.511 -1.361 7.876 1.00 0.00 H new ATOM 0 HZ PHE A 21 13.626 -0.468 6.938 1.00 0.00 H new ATOM 296 N LYS A 22 9.570 2.123 2.372 1.00 0.00 N ATOM 297 CA LYS A 22 10.481 3.230 1.962 1.00 0.00 C ATOM 298 C LYS A 22 9.706 4.545 1.833 1.00 0.00 C ATOM 299 O LYS A 22 10.265 5.618 1.946 1.00 0.00 O ATOM 300 CB LYS A 22 11.042 2.799 0.607 1.00 0.00 C ATOM 301 CG LYS A 22 12.397 2.120 0.812 1.00 0.00 C ATOM 302 CD LYS A 22 12.264 0.621 0.538 1.00 0.00 C ATOM 303 CE LYS A 22 12.000 0.395 -0.952 1.00 0.00 C ATOM 304 NZ LYS A 22 12.704 -0.876 -1.277 1.00 0.00 N ATOM 0 H LYS A 22 9.134 1.612 1.605 1.00 0.00 H new ATOM 0 HA LYS A 22 11.270 3.405 2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.350 2.115 0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.152 3.665 -0.046 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.140 2.558 0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.748 2.284 1.831 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.175 0.103 0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.449 0.203 1.130 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.932 0.319 -1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.381 1.222 -1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.656 -1.047 -2.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.699 -0.806 -0.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.249 -1.664 -0.773 1.00 0.00 H new ATOM 318 N ALA A 23 8.425 4.474 1.597 1.00 0.00 N ATOM 319 CA ALA A 23 7.626 5.726 1.461 1.00 0.00 C ATOM 320 C ALA A 23 7.137 6.195 2.834 1.00 0.00 C ATOM 321 O ALA A 23 7.491 7.260 3.298 1.00 0.00 O ATOM 322 CB ALA A 23 6.440 5.347 0.573 1.00 0.00 C ATOM 0 H ALA A 23 7.898 3.607 1.493 1.00 0.00 H new ATOM 0 HA ALA A 23 8.210 6.542 1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.803 6.219 0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.806 4.997 -0.393 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.865 4.554 1.052 1.00 0.00 H new ATOM 328 N PHE A 24 6.322 5.411 3.484 1.00 0.00 N ATOM 329 CA PHE A 24 5.806 5.817 4.823 1.00 0.00 C ATOM 330 C PHE A 24 6.731 5.314 5.933 1.00 0.00 C ATOM 331 O PHE A 24 6.781 5.873 7.011 1.00 0.00 O ATOM 332 CB PHE A 24 4.428 5.166 4.925 1.00 0.00 C ATOM 333 CG PHE A 24 3.520 5.784 3.893 1.00 0.00 C ATOM 334 CD1 PHE A 24 3.221 7.149 3.957 1.00 0.00 C ATOM 335 CD2 PHE A 24 2.984 4.996 2.867 1.00 0.00 C ATOM 336 CE1 PHE A 24 2.387 7.729 2.996 1.00 0.00 C ATOM 337 CE2 PHE A 24 2.151 5.577 1.904 1.00 0.00 C ATOM 338 CZ PHE A 24 1.852 6.942 1.969 1.00 0.00 C ATOM 0 H PHE A 24 5.991 4.507 3.147 1.00 0.00 H new ATOM 0 HA PHE A 24 5.755 6.900 4.934 1.00 0.00 H new ATOM 0 HB2 PHE A 24 4.506 4.091 4.763 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.016 5.309 5.924 1.00 0.00 H new ATOM 0 HD1 PHE A 24 3.635 7.755 4.749 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.213 3.942 2.819 1.00 0.00 H new ATOM 0 HE1 PHE A 24 2.156 8.783 3.046 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.739 4.971 1.110 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.208 7.389 1.226 1.00 0.00 H new ATOM 348 N GLY A 25 7.466 4.265 5.683 1.00 0.00 N ATOM 349 CA GLY A 25 8.386 3.739 6.731 1.00 0.00 C ATOM 350 C GLY A 25 7.761 2.513 7.398 1.00 0.00 C ATOM 351 O GLY A 25 8.388 1.481 7.531 1.00 0.00 O ATOM 0 H GLY A 25 7.470 3.751 4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.345 3.474 6.286 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.582 4.510 7.476 1.00 0.00 H new ATOM 355 N ARG A 26 6.532 2.617 7.824 1.00 0.00 N ATOM 356 CA ARG A 26 5.875 1.452 8.486 1.00 0.00 C ATOM 357 C ARG A 26 5.138 0.595 7.452 1.00 0.00 C ATOM 358 O ARG A 26 4.043 0.914 7.032 1.00 0.00 O ATOM 359 CB ARG A 26 4.885 2.066 9.477 1.00 0.00 C ATOM 360 CG ARG A 26 5.623 2.460 10.758 1.00 0.00 C ATOM 361 CD ARG A 26 5.156 3.845 11.209 1.00 0.00 C ATOM 362 NE ARG A 26 5.688 4.781 10.180 1.00 0.00 N ATOM 363 CZ ARG A 26 5.391 6.051 10.232 1.00 0.00 C ATOM 364 NH1 ARG A 26 4.618 6.505 11.182 1.00 0.00 N ATOM 365 NH2 ARG A 26 5.863 6.868 9.330 1.00 0.00 N ATOM 0 H ARG A 26 5.955 3.454 7.743 1.00 0.00 H new ATOM 0 HA ARG A 26 6.596 0.800 8.979 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.408 2.941 9.036 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.093 1.353 9.706 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.431 1.727 11.541 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.699 2.466 10.584 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.069 3.896 11.266 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.539 4.088 12.200 1.00 0.00 H new ATOM 0 HE ARG A 26 6.286 4.429 9.433 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.245 5.867 11.885 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.387 7.498 11.221 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.463 6.514 8.585 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.631 7.861 9.370 1.00 0.00 H new ATOM 379 N ALA A 27 5.730 -0.494 7.043 1.00 0.00 N ATOM 380 CA ALA A 27 5.064 -1.374 6.042 1.00 0.00 C ATOM 381 C ALA A 27 3.714 -1.859 6.579 1.00 0.00 C ATOM 382 O ALA A 27 3.603 -2.940 7.122 1.00 0.00 O ATOM 383 CB ALA A 27 6.018 -2.553 5.857 1.00 0.00 C ATOM 0 H ALA A 27 6.646 -0.812 7.359 1.00 0.00 H new ATOM 0 HA ALA A 27 4.866 -0.856 5.104 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.598 -3.250 5.132 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.980 -2.189 5.496 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.157 -3.062 6.811 1.00 0.00 H new ATOM 389 N HIS A 28 2.688 -1.067 6.430 1.00 0.00 N ATOM 390 CA HIS A 28 1.344 -1.480 6.929 1.00 0.00 C ATOM 391 C HIS A 28 0.251 -0.763 6.130 1.00 0.00 C ATOM 392 O HIS A 28 -0.039 0.396 6.355 1.00 0.00 O ATOM 393 CB HIS A 28 1.316 -1.046 8.396 1.00 0.00 C ATOM 394 CG HIS A 28 0.261 -1.825 9.136 1.00 0.00 C ATOM 395 ND1 HIS A 28 -0.155 -1.480 10.413 1.00 0.00 N ATOM 396 CD2 HIS A 28 -0.472 -2.935 8.793 1.00 0.00 C ATOM 397 CE1 HIS A 28 -1.096 -2.366 10.788 1.00 0.00 C ATOM 398 NE2 HIS A 28 -1.327 -3.274 9.838 1.00 0.00 N ATOM 0 H HIS A 28 2.721 -0.150 5.984 1.00 0.00 H new ATOM 0 HA HIS A 28 1.168 -2.550 6.822 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.292 -1.212 8.853 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.109 0.022 8.465 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.396 -3.464 7.855 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.602 -2.345 11.742 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -1.988 -4.050 9.870 1.00 0.00 H new ATOM 406 N GLY A 29 -0.353 -1.441 5.193 1.00 0.00 N ATOM 407 CA GLY A 29 -1.418 -0.793 4.379 1.00 0.00 C ATOM 408 C GLY A 29 -2.462 -1.831 3.966 1.00 0.00 C ATOM 409 O GLY A 29 -2.362 -2.996 4.295 1.00 0.00 O ATOM 0 H GLY A 29 -0.155 -2.413 4.957 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.892 0.004 4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.981 -0.332 3.493 1.00 0.00 H new ATOM 413 N LYS A 30 -3.465 -1.411 3.247 1.00 0.00 N ATOM 414 CA LYS A 30 -4.528 -2.362 2.805 1.00 0.00 C ATOM 415 C LYS A 30 -4.676 -2.313 1.282 1.00 0.00 C ATOM 416 O LYS A 30 -4.413 -1.307 0.661 1.00 0.00 O ATOM 417 CB LYS A 30 -5.802 -1.860 3.478 1.00 0.00 C ATOM 418 CG LYS A 30 -5.604 -1.838 4.996 1.00 0.00 C ATOM 419 CD LYS A 30 -6.756 -2.582 5.675 1.00 0.00 C ATOM 420 CE LYS A 30 -6.268 -3.182 6.996 1.00 0.00 C ATOM 421 NZ LYS A 30 -7.391 -2.974 7.953 1.00 0.00 N ATOM 0 H LYS A 30 -3.597 -0.446 2.944 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.301 -3.394 3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.046 -0.861 3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.641 -2.506 3.219 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.654 -2.304 5.256 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.562 -0.809 5.353 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.586 -1.900 5.858 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.129 -3.370 5.021 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.034 -4.241 6.886 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.359 -2.689 7.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.131 -3.360 8.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.586 -1.957 8.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.241 -3.460 7.602 1.00 0.00 H new ATOM 435 N CYS A 31 -5.093 -3.388 0.673 1.00 0.00 N ATOM 436 CA CYS A 31 -5.244 -3.380 -0.811 1.00 0.00 C ATOM 437 C CYS A 31 -6.579 -2.751 -1.218 1.00 0.00 C ATOM 438 O CYS A 31 -7.639 -3.277 -0.939 1.00 0.00 O ATOM 439 CB CYS A 31 -5.200 -4.848 -1.234 1.00 0.00 C ATOM 440 SG CYS A 31 -5.671 -4.978 -2.978 1.00 0.00 S ATOM 0 H CYS A 31 -5.334 -4.266 1.133 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.460 -2.793 -1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.199 -5.253 -1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.878 -5.437 -0.617 1.00 0.00 H new ATOM 445 N MET A 32 -6.531 -1.632 -1.887 1.00 0.00 N ATOM 446 CA MET A 32 -7.786 -0.965 -2.332 1.00 0.00 C ATOM 447 C MET A 32 -7.695 -0.647 -3.826 1.00 0.00 C ATOM 448 O MET A 32 -6.634 -0.355 -4.341 1.00 0.00 O ATOM 449 CB MET A 32 -7.868 0.321 -1.511 1.00 0.00 C ATOM 450 CG MET A 32 -7.709 -0.009 -0.027 1.00 0.00 C ATOM 451 SD MET A 32 -8.998 0.839 0.917 1.00 0.00 S ATOM 452 CE MET A 32 -8.305 0.542 2.561 1.00 0.00 C ATOM 0 H MET A 32 -5.671 -1.149 -2.146 1.00 0.00 H new ATOM 0 HA MET A 32 -8.667 -1.590 -2.186 1.00 0.00 H new ATOM 0 HB2 MET A 32 -7.089 1.016 -1.825 1.00 0.00 H new ATOM 0 HB3 MET A 32 -8.824 0.815 -1.684 1.00 0.00 H new ATOM 0 HG2 MET A 32 -7.779 -1.086 0.127 1.00 0.00 H new ATOM 0 HG3 MET A 32 -6.724 0.300 0.322 1.00 0.00 H new ATOM 0 HE1 MET A 32 -8.924 1.034 3.311 1.00 0.00 H new ATOM 0 HE2 MET A 32 -8.280 -0.530 2.757 1.00 0.00 H new ATOM 0 HE3 MET A 32 -7.292 0.943 2.607 1.00 0.00 H new ATOM 462 N ASN A 33 -8.792 -0.706 -4.529 1.00 0.00 N ATOM 463 CA ASN A 33 -8.750 -0.410 -5.989 1.00 0.00 C ATOM 464 C ASN A 33 -7.677 -1.268 -6.665 1.00 0.00 C ATOM 465 O ASN A 33 -7.035 -0.846 -7.605 1.00 0.00 O ATOM 466 CB ASN A 33 -8.386 1.072 -6.084 1.00 0.00 C ATOM 467 CG ASN A 33 -9.628 1.925 -5.814 1.00 0.00 C ATOM 468 OD1 ASN A 33 -10.493 1.537 -5.055 1.00 0.00 O ATOM 469 ND2 ASN A 33 -9.752 3.080 -6.409 1.00 0.00 N ATOM 0 H ASN A 33 -9.712 -0.945 -4.158 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.696 -0.629 -6.484 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.604 1.312 -5.363 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.987 1.296 -7.073 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -10.575 3.657 -6.236 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.025 3.406 -7.046 1.00 0.00 H new ATOM 476 N ASN A 34 -7.477 -2.468 -6.187 1.00 0.00 N ATOM 477 CA ASN A 34 -6.443 -3.361 -6.795 1.00 0.00 C ATOM 478 C ASN A 34 -5.039 -2.857 -6.444 1.00 0.00 C ATOM 479 O ASN A 34 -4.046 -3.397 -6.890 1.00 0.00 O ATOM 480 CB ASN A 34 -6.675 -3.297 -8.310 1.00 0.00 C ATOM 481 CG ASN A 34 -8.177 -3.271 -8.604 1.00 0.00 C ATOM 482 OD1 ASN A 34 -8.654 -2.408 -9.312 1.00 0.00 O ATOM 483 ND2 ASN A 34 -8.947 -4.187 -8.083 1.00 0.00 N ATOM 0 H ASN A 34 -7.986 -2.870 -5.400 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.521 -4.383 -6.423 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.199 -2.408 -8.723 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.215 -4.158 -8.794 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.950 -4.178 -8.271 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.546 -4.912 -7.488 1.00 0.00 H new ATOM 490 N LYS A 35 -4.950 -1.827 -5.646 1.00 0.00 N ATOM 491 CA LYS A 35 -3.610 -1.289 -5.266 1.00 0.00 C ATOM 492 C LYS A 35 -3.424 -1.346 -3.747 1.00 0.00 C ATOM 493 O LYS A 35 -4.343 -1.638 -3.010 1.00 0.00 O ATOM 494 CB LYS A 35 -3.614 0.162 -5.748 1.00 0.00 C ATOM 495 CG LYS A 35 -3.412 0.199 -7.265 1.00 0.00 C ATOM 496 CD LYS A 35 -3.594 1.632 -7.773 1.00 0.00 C ATOM 497 CE LYS A 35 -4.340 1.611 -9.110 1.00 0.00 C ATOM 498 NZ LYS A 35 -5.749 1.957 -8.770 1.00 0.00 N ATOM 0 H LYS A 35 -5.746 -1.335 -5.241 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.797 -1.865 -5.707 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.557 0.641 -5.485 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.822 0.723 -5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.416 -0.163 -7.518 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.126 -0.464 -7.753 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.151 2.219 -7.043 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.623 2.112 -7.894 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.915 2.330 -9.811 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.277 0.630 -9.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.293 2.096 -9.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.173 1.184 -8.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.766 2.833 -8.209 1.00 0.00 H new ATOM 512 N CYS A 36 -2.238 -1.071 -3.274 1.00 0.00 N ATOM 513 CA CYS A 36 -1.991 -1.111 -1.800 1.00 0.00 C ATOM 514 C CYS A 36 -2.140 0.290 -1.191 1.00 0.00 C ATOM 515 O CYS A 36 -1.595 1.255 -1.688 1.00 0.00 O ATOM 516 CB CYS A 36 -0.551 -1.605 -1.657 1.00 0.00 C ATOM 517 SG CYS A 36 -0.536 -3.411 -1.550 1.00 0.00 S ATOM 0 H CYS A 36 -1.429 -0.820 -3.842 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.701 -1.755 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.043 -1.276 -2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.095 -1.174 -0.766 1.00 0.00 H new ATOM 522 N ARG A 37 -2.872 0.404 -0.112 1.00 0.00 N ATOM 523 CA ARG A 37 -3.054 1.736 0.538 1.00 0.00 C ATOM 524 C ARG A 37 -2.507 1.694 1.967 1.00 0.00 C ATOM 525 O ARG A 37 -2.962 0.929 2.791 1.00 0.00 O ATOM 526 CB ARG A 37 -4.567 1.967 0.547 1.00 0.00 C ATOM 527 CG ARG A 37 -4.859 3.463 0.420 1.00 0.00 C ATOM 528 CD ARG A 37 -6.355 3.709 0.634 1.00 0.00 C ATOM 529 NE ARG A 37 -6.514 3.839 2.109 1.00 0.00 N ATOM 530 CZ ARG A 37 -7.697 3.736 2.653 1.00 0.00 C ATOM 531 NH1 ARG A 37 -8.746 3.514 1.907 1.00 0.00 N ATOM 532 NH2 ARG A 37 -7.829 3.858 3.946 1.00 0.00 N ATOM 0 H ARG A 37 -3.352 -0.370 0.347 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.526 2.533 0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.033 1.424 -0.276 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.999 1.579 1.470 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.279 4.022 1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.557 3.821 -0.564 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.685 4.612 0.120 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.951 2.884 0.243 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.697 4.009 2.696 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.643 3.421 0.897 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.668 3.434 2.335 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.010 4.033 4.528 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.751 3.778 4.374 1.00 0.00 H new ATOM 546 N CYS A 38 -1.526 2.497 2.268 1.00 0.00 N ATOM 547 CA CYS A 38 -0.950 2.476 3.644 1.00 0.00 C ATOM 548 C CYS A 38 -1.695 3.439 4.572 1.00 0.00 C ATOM 549 O CYS A 38 -2.405 4.322 4.134 1.00 0.00 O ATOM 550 CB CYS A 38 0.499 2.924 3.470 1.00 0.00 C ATOM 551 SG CYS A 38 1.415 1.660 2.557 1.00 0.00 S ATOM 0 H CYS A 38 -1.099 3.164 1.626 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.031 1.488 4.098 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.536 3.873 2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.959 3.089 4.444 1.00 0.00 H new ATOM 556 N TYR A 39 -1.529 3.276 5.857 1.00 0.00 N ATOM 557 CA TYR A 39 -2.217 4.182 6.821 1.00 0.00 C ATOM 558 C TYR A 39 -1.210 5.180 7.410 1.00 0.00 C ATOM 559 O TYR A 39 -0.060 4.855 7.631 1.00 0.00 O ATOM 560 CB TYR A 39 -2.790 3.252 7.904 1.00 0.00 C ATOM 561 CG TYR A 39 -1.790 3.053 9.026 1.00 0.00 C ATOM 562 CD1 TYR A 39 -0.721 2.164 8.866 1.00 0.00 C ATOM 563 CD2 TYR A 39 -1.939 3.758 10.227 1.00 0.00 C ATOM 564 CE1 TYR A 39 0.201 1.981 9.906 1.00 0.00 C ATOM 565 CE2 TYR A 39 -1.017 3.574 11.267 1.00 0.00 C ATOM 566 CZ TYR A 39 0.052 2.685 11.106 1.00 0.00 C ATOM 567 OH TYR A 39 0.959 2.504 12.132 1.00 0.00 O ATOM 0 H TYR A 39 -0.946 2.554 6.281 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.004 4.776 6.355 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.712 3.675 8.303 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.046 2.288 7.464 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.606 1.619 7.941 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.764 4.443 10.352 1.00 0.00 H new ATOM 0 HE1 TYR A 39 1.027 1.296 9.781 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.132 4.118 12.193 1.00 0.00 H new ATOM 0 HH TYR A 39 0.709 3.069 12.893 1.00 0.00 H new ATOM 577 N THR A 40 -1.629 6.389 7.664 1.00 0.00 N ATOM 578 CA THR A 40 -0.689 7.396 8.237 1.00 0.00 C ATOM 579 C THR A 40 -1.336 8.111 9.427 1.00 0.00 C ATOM 580 O THR A 40 -2.518 7.905 9.645 1.00 0.00 O ATOM 581 CB THR A 40 -0.421 8.380 7.100 1.00 0.00 C ATOM 582 OG1 THR A 40 -1.464 8.289 6.141 1.00 0.00 O ATOM 583 CG2 THR A 40 0.915 8.043 6.436 1.00 0.00 C ATOM 584 OXT THR A 40 -0.636 8.851 10.100 1.00 0.00 O ATOM 0 H THR A 40 -2.579 6.724 7.501 1.00 0.00 H new ATOM 0 HA THR A 40 0.230 6.939 8.605 1.00 0.00 H new ATOM 0 HB THR A 40 -0.381 9.394 7.499 1.00 0.00 H new ATOM 0 HG1 THR A 40 -1.294 8.921 5.412 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.106 8.746 5.625 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.715 8.113 7.173 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.877 7.029 6.037 1.00 0.00 H new