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 Set 1.1: A 28 HIS : no HD1:sc= -4.05! C(o=-6.2!,f=-9.6!) USER MOD Set 1.2: A 39 TYR OH : rot -79:sc= -2.19! 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+ -165:sc= 0 (180deg=-0.21) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -169:sc= -0.0461 (180deg=-0.271) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.353 X(o=-0.35,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 51:sc= 0.532 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 -1.020 3.477 -2.950 1.00 0.00 N ATOM 73 CA LEU A 6 -0.019 3.457 -4.055 1.00 0.00 C ATOM 74 C LEU A 6 -0.685 3.062 -5.375 1.00 0.00 C ATOM 75 O LEU A 6 -1.890 2.933 -5.462 1.00 0.00 O ATOM 76 CB LEU A 6 1.009 2.404 -3.638 1.00 0.00 C ATOM 77 CG LEU A 6 1.692 2.822 -2.329 1.00 0.00 C ATOM 78 CD1 LEU A 6 3.013 2.065 -2.179 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.973 4.330 -2.337 1.00 0.00 C ATOM 0 HA LEU A 6 0.436 4.435 -4.213 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.520 1.438 -3.510 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.755 2.282 -4.423 1.00 0.00 H new ATOM 0 HG LEU A 6 1.032 2.585 -1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.499 2.361 -1.249 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.818 0.993 -2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.665 2.301 -3.020 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.458 4.615 -1.403 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.627 4.574 -3.174 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.034 4.874 -2.439 1.00 0.00 H new ATOM 91 N ASP A 7 0.093 2.869 -6.404 1.00 0.00 N ATOM 92 CA ASP A 7 -0.491 2.481 -7.719 1.00 0.00 C ATOM 93 C ASP A 7 -0.376 0.968 -7.922 1.00 0.00 C ATOM 94 O ASP A 7 -0.711 0.445 -8.966 1.00 0.00 O ATOM 95 CB ASP A 7 0.347 3.226 -8.757 1.00 0.00 C ATOM 96 CG ASP A 7 -0.464 3.387 -10.044 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.676 2.390 -10.715 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.861 4.502 -10.335 1.00 0.00 O ATOM 0 H ASP A 7 1.109 2.963 -6.391 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.549 2.732 -7.792 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.637 4.204 -8.372 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.267 2.677 -8.960 1.00 0.00 H new ATOM 103 N LEU A 8 0.096 0.262 -6.931 1.00 0.00 N ATOM 104 CA LEU A 8 0.232 -1.217 -7.068 1.00 0.00 C ATOM 105 C LEU A 8 -1.009 -1.916 -6.511 1.00 0.00 C ATOM 106 O LEU A 8 -1.433 -1.662 -5.401 1.00 0.00 O ATOM 107 CB LEU A 8 1.466 -1.581 -6.242 1.00 0.00 C ATOM 108 CG LEU A 8 2.701 -0.903 -6.834 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.760 -0.740 -5.743 1.00 0.00 C ATOM 110 CD2 LEU A 8 3.264 -1.768 -7.963 1.00 0.00 C ATOM 0 H LEU A 8 0.393 0.644 -6.033 1.00 0.00 H new ATOM 0 HA LEU A 8 0.332 -1.527 -8.108 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.328 -1.267 -5.207 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.603 -2.662 -6.232 1.00 0.00 H new ATOM 0 HG LEU A 8 2.427 0.076 -7.227 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.643 -0.257 -6.162 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.359 -0.127 -4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.034 -1.720 -5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.145 -1.286 -8.386 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.540 -2.746 -7.569 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.509 -1.890 -8.739 1.00 0.00 H new ATOM 122 N ALA A 9 -1.593 -2.797 -7.275 1.00 0.00 N ATOM 123 CA ALA A 9 -2.804 -3.515 -6.790 1.00 0.00 C ATOM 124 C ALA A 9 -2.411 -4.540 -5.723 1.00 0.00 C ATOM 125 O ALA A 9 -1.590 -5.404 -5.956 1.00 0.00 O ATOM 126 CB ALA A 9 -3.363 -4.215 -8.027 1.00 0.00 C ATOM 0 H ALA A 9 -1.284 -3.050 -8.213 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.534 -2.845 -6.335 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.261 -4.770 -7.756 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.610 -3.472 -8.785 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.617 -4.903 -8.424 1.00 0.00 H new ATOM 132 N CYS A 10 -2.985 -4.449 -4.554 1.00 0.00 N ATOM 133 CA CYS A 10 -2.629 -5.424 -3.480 1.00 0.00 C ATOM 134 C CYS A 10 -2.797 -6.858 -3.985 1.00 0.00 C ATOM 135 O CYS A 10 -3.836 -7.236 -4.490 1.00 0.00 O ATOM 136 CB CYS A 10 -3.595 -5.147 -2.325 1.00 0.00 C ATOM 137 SG CYS A 10 -5.279 -4.961 -2.960 1.00 0.00 S ATOM 0 H CYS A 10 -3.680 -3.748 -4.296 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.591 -5.314 -3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.557 -5.964 -1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.294 -4.242 -1.797 1.00 0.00 H new ATOM 142 N GLY A 11 -1.777 -7.656 -3.844 1.00 0.00 N ATOM 143 CA GLY A 11 -1.857 -9.071 -4.303 1.00 0.00 C ATOM 144 C GLY A 11 -0.924 -9.927 -3.444 1.00 0.00 C ATOM 145 O GLY A 11 -1.254 -11.032 -3.063 1.00 0.00 O ATOM 0 H GLY A 11 -0.885 -7.388 -3.428 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.881 -9.435 -4.224 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.573 -9.143 -5.353 1.00 0.00 H new ATOM 149 N ALA A 12 0.237 -9.417 -3.130 1.00 0.00 N ATOM 150 CA ALA A 12 1.194 -10.191 -2.287 1.00 0.00 C ATOM 151 C ALA A 12 1.751 -9.293 -1.178 1.00 0.00 C ATOM 152 O ALA A 12 2.092 -8.149 -1.408 1.00 0.00 O ATOM 153 CB ALA A 12 2.307 -10.623 -3.244 1.00 0.00 C ATOM 0 H ALA A 12 0.564 -8.496 -3.422 1.00 0.00 H new ATOM 0 HA ALA A 12 0.726 -11.047 -1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.053 -11.200 -2.698 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.885 -11.237 -4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.777 -9.740 -3.678 1.00 0.00 H new ATOM 159 N SER A 13 1.842 -9.795 0.023 1.00 0.00 N ATOM 160 CA SER A 13 2.371 -8.960 1.142 1.00 0.00 C ATOM 161 C SER A 13 3.762 -8.424 0.795 1.00 0.00 C ATOM 162 O SER A 13 4.045 -7.254 0.956 1.00 0.00 O ATOM 163 CB SER A 13 2.448 -9.905 2.341 1.00 0.00 C ATOM 164 OG SER A 13 2.617 -9.143 3.530 1.00 0.00 O ATOM 0 H SER A 13 1.574 -10.745 0.279 1.00 0.00 H new ATOM 0 HA SER A 13 1.739 -8.095 1.343 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.540 -10.504 2.405 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.280 -10.599 2.219 1.00 0.00 H new ATOM 0 HG SER A 13 2.665 -9.746 4.301 1.00 0.00 H new ATOM 170 N ARG A 14 4.632 -9.272 0.325 1.00 0.00 N ATOM 171 CA ARG A 14 6.006 -8.813 -0.026 1.00 0.00 C ATOM 172 C ARG A 14 5.953 -7.790 -1.164 1.00 0.00 C ATOM 173 O ARG A 14 6.703 -6.835 -1.187 1.00 0.00 O ATOM 174 CB ARG A 14 6.738 -10.078 -0.470 1.00 0.00 C ATOM 175 CG ARG A 14 6.708 -11.106 0.662 1.00 0.00 C ATOM 176 CD ARG A 14 8.136 -11.383 1.138 1.00 0.00 C ATOM 177 NE ARG A 14 8.147 -10.990 2.574 1.00 0.00 N ATOM 178 CZ ARG A 14 7.632 -11.782 3.476 1.00 0.00 C ATOM 179 NH1 ARG A 14 7.096 -12.920 3.122 1.00 0.00 N ATOM 180 NH2 ARG A 14 7.651 -11.434 4.733 1.00 0.00 N ATOM 0 H ARG A 14 4.452 -10.264 0.168 1.00 0.00 H new ATOM 0 HA ARG A 14 6.506 -8.323 0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.267 -10.490 -1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.769 -9.841 -0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.103 -10.734 1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.243 -12.029 0.317 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.396 -12.434 1.015 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.862 -10.806 0.565 1.00 0.00 H new ATOM 0 HE ARG A 14 8.558 -10.100 2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.079 -13.192 2.139 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.695 -13.536 3.829 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.067 -10.545 5.010 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.249 -12.051 5.439 1.00 0.00 H new ATOM 194 N GLU A 15 5.072 -7.979 -2.108 1.00 0.00 N ATOM 195 CA GLU A 15 4.980 -7.010 -3.236 1.00 0.00 C ATOM 196 C GLU A 15 4.656 -5.614 -2.700 1.00 0.00 C ATOM 197 O GLU A 15 5.167 -4.621 -3.178 1.00 0.00 O ATOM 198 CB GLU A 15 3.843 -7.527 -4.117 1.00 0.00 C ATOM 199 CG GLU A 15 4.058 -7.051 -5.556 1.00 0.00 C ATOM 200 CD GLU A 15 2.722 -6.610 -6.154 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.761 -7.348 -6.013 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.683 -5.543 -6.743 1.00 0.00 O ATOM 0 H GLU A 15 4.415 -8.758 -2.147 1.00 0.00 H new ATOM 0 HA GLU A 15 5.915 -6.930 -3.791 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.809 -8.616 -4.084 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.885 -7.166 -3.742 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.767 -6.223 -5.574 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.489 -7.853 -6.155 1.00 0.00 H new ATOM 209 N CYS A 16 3.810 -5.534 -1.709 1.00 0.00 N ATOM 210 CA CYS A 16 3.451 -4.203 -1.137 1.00 0.00 C ATOM 211 C CYS A 16 4.416 -3.837 -0.005 1.00 0.00 C ATOM 212 O CYS A 16 4.423 -2.723 0.481 1.00 0.00 O ATOM 213 CB CYS A 16 2.029 -4.375 -0.601 1.00 0.00 C ATOM 214 SG CYS A 16 0.869 -4.449 -1.991 1.00 0.00 S ATOM 0 H CYS A 16 3.351 -6.332 -1.270 1.00 0.00 H new ATOM 0 HA CYS A 16 3.513 -3.403 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.960 -5.286 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.773 -3.545 0.057 1.00 0.00 H new ATOM 219 N TYR A 17 5.234 -4.765 0.414 1.00 0.00 N ATOM 220 CA TYR A 17 6.203 -4.474 1.511 1.00 0.00 C ATOM 221 C TYR A 17 7.400 -3.689 0.965 1.00 0.00 C ATOM 222 O TYR A 17 7.842 -2.720 1.551 1.00 0.00 O ATOM 223 CB TYR A 17 6.649 -5.848 2.016 1.00 0.00 C ATOM 224 CG TYR A 17 7.346 -5.697 3.346 1.00 0.00 C ATOM 225 CD1 TYR A 17 6.597 -5.486 4.508 1.00 0.00 C ATOM 226 CD2 TYR A 17 8.742 -5.768 3.415 1.00 0.00 C ATOM 227 CE1 TYR A 17 7.243 -5.348 5.741 1.00 0.00 C ATOM 228 CE2 TYR A 17 9.389 -5.630 4.649 1.00 0.00 C ATOM 229 CZ TYR A 17 8.639 -5.419 5.812 1.00 0.00 C ATOM 230 OH TYR A 17 9.276 -5.283 7.028 1.00 0.00 O ATOM 0 H TYR A 17 5.273 -5.714 0.043 1.00 0.00 H new ATOM 0 HA TYR A 17 5.762 -3.870 2.304 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.786 -6.506 2.119 1.00 0.00 H new ATOM 0 HB3 TYR A 17 7.320 -6.312 1.293 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.520 -5.430 4.453 1.00 0.00 H new ATOM 0 HD2 TYR A 17 9.320 -5.929 2.517 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.664 -5.187 6.639 1.00 0.00 H new ATOM 0 HE2 TYR A 17 10.466 -5.686 4.704 1.00 0.00 H new ATOM 0 HH TYR A 17 10.245 -5.359 6.900 1.00 0.00 H new ATOM 240 N ASP A 18 7.926 -4.102 -0.155 1.00 0.00 N ATOM 241 CA ASP A 18 9.094 -3.388 -0.747 1.00 0.00 C ATOM 242 C ASP A 18 8.742 -1.932 -1.080 1.00 0.00 C ATOM 243 O ASP A 18 9.489 -1.029 -0.761 1.00 0.00 O ATOM 244 CB ASP A 18 9.417 -4.155 -2.030 1.00 0.00 C ATOM 245 CG ASP A 18 10.921 -4.422 -2.099 1.00 0.00 C ATOM 246 OD1 ASP A 18 11.678 -3.507 -1.820 1.00 0.00 O ATOM 247 OD2 ASP A 18 11.290 -5.537 -2.431 1.00 0.00 O ATOM 0 H ASP A 18 7.596 -4.907 -0.688 1.00 0.00 H new ATOM 0 HA ASP A 18 9.935 -3.355 -0.055 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.868 -5.097 -2.051 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.098 -3.581 -2.900 1.00 0.00 H new ATOM 252 N PRO A 19 7.622 -1.754 -1.733 1.00 0.00 N ATOM 253 CA PRO A 19 7.187 -0.393 -2.136 1.00 0.00 C ATOM 254 C PRO A 19 6.663 0.412 -0.939 1.00 0.00 C ATOM 255 O PRO A 19 7.158 1.480 -0.638 1.00 0.00 O ATOM 256 CB PRO A 19 6.070 -0.660 -3.140 1.00 0.00 C ATOM 257 CG PRO A 19 5.543 -2.016 -2.795 1.00 0.00 C ATOM 258 CD PRO A 19 6.666 -2.787 -2.152 1.00 0.00 C ATOM 0 HA PRO A 19 8.004 0.200 -2.547 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.288 0.096 -3.068 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.446 -0.633 -4.163 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.694 -1.936 -2.116 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.188 -2.529 -3.689 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.312 -3.370 -1.302 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.120 -3.488 -2.853 1.00 0.00 H new ATOM 266 N CYS A 20 5.663 -0.083 -0.261 1.00 0.00 N ATOM 267 CA CYS A 20 5.107 0.668 0.903 1.00 0.00 C ATOM 268 C CYS A 20 6.236 1.086 1.843 1.00 0.00 C ATOM 269 O CYS A 20 6.202 2.143 2.441 1.00 0.00 O ATOM 270 CB CYS A 20 4.161 -0.311 1.599 1.00 0.00 C ATOM 271 SG CYS A 20 3.448 0.476 3.067 1.00 0.00 S ATOM 0 H CYS A 20 5.207 -0.973 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 20 4.591 1.579 0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.368 -0.615 0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.701 -1.214 1.884 1.00 0.00 H new ATOM 276 N PHE A 21 7.238 0.265 1.972 1.00 0.00 N ATOM 277 CA PHE A 21 8.374 0.617 2.873 1.00 0.00 C ATOM 278 C PHE A 21 9.333 1.568 2.157 1.00 0.00 C ATOM 279 O PHE A 21 9.898 2.464 2.753 1.00 0.00 O ATOM 280 CB PHE A 21 9.069 -0.709 3.185 1.00 0.00 C ATOM 281 CG PHE A 21 10.037 -0.511 4.329 1.00 0.00 C ATOM 282 CD1 PHE A 21 11.260 0.133 4.107 1.00 0.00 C ATOM 283 CD2 PHE A 21 9.710 -0.971 5.611 1.00 0.00 C ATOM 284 CE1 PHE A 21 12.156 0.318 5.167 1.00 0.00 C ATOM 285 CE2 PHE A 21 10.607 -0.786 6.670 1.00 0.00 C ATOM 286 CZ PHE A 21 11.830 -0.142 6.448 1.00 0.00 C ATOM 0 H PHE A 21 7.322 -0.633 1.495 1.00 0.00 H new ATOM 0 HA PHE A 21 8.039 1.120 3.780 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.330 -1.467 3.446 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.599 -1.071 2.304 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.512 0.487 3.118 1.00 0.00 H new ATOM 0 HD2 PHE A 21 8.767 -1.468 5.782 1.00 0.00 H new ATOM 0 HE1 PHE A 21 13.099 0.816 4.996 1.00 0.00 H new ATOM 0 HE2 PHE A 21 10.355 -1.140 7.659 1.00 0.00 H new ATOM 0 HZ PHE A 21 12.522 -0.000 7.265 1.00 0.00 H new ATOM 296 N LYS A 22 9.517 1.381 0.879 1.00 0.00 N ATOM 297 CA LYS A 22 10.436 2.274 0.118 1.00 0.00 C ATOM 298 C LYS A 22 9.741 3.604 -0.187 1.00 0.00 C ATOM 299 O LYS A 22 10.376 4.592 -0.497 1.00 0.00 O ATOM 300 CB LYS A 22 10.736 1.516 -1.176 1.00 0.00 C ATOM 301 CG LYS A 22 11.352 2.472 -2.199 1.00 0.00 C ATOM 302 CD LYS A 22 10.258 2.995 -3.131 1.00 0.00 C ATOM 303 CE LYS A 22 10.807 3.097 -4.557 1.00 0.00 C ATOM 304 NZ LYS A 22 11.811 4.196 -4.505 1.00 0.00 N ATOM 0 H LYS A 22 9.070 0.648 0.328 1.00 0.00 H new ATOM 0 HA LYS A 22 11.344 2.509 0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.420 0.691 -0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.820 1.081 -1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.838 3.304 -1.689 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.121 1.958 -2.776 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.397 2.327 -3.109 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.913 3.972 -2.792 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.264 2.159 -4.872 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.014 3.320 -5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.045 4.499 -5.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.418 5.000 -3.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.672 3.857 -4.031 1.00 0.00 H new ATOM 318 N ALA A 23 8.438 3.635 -0.100 1.00 0.00 N ATOM 319 CA ALA A 23 7.701 4.899 -0.384 1.00 0.00 C ATOM 320 C ALA A 23 7.552 5.723 0.898 1.00 0.00 C ATOM 321 O ALA A 23 8.093 6.805 1.016 1.00 0.00 O ATOM 322 CB ALA A 23 6.330 4.454 -0.895 1.00 0.00 C ATOM 0 H ALA A 23 7.853 2.840 0.155 1.00 0.00 H new ATOM 0 HA ALA A 23 8.222 5.526 -1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.726 5.331 -1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.455 3.851 -1.795 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.831 3.862 -0.128 1.00 0.00 H new ATOM 328 N PHE A 24 6.824 5.221 1.857 1.00 0.00 N ATOM 329 CA PHE A 24 6.644 5.980 3.129 1.00 0.00 C ATOM 330 C PHE A 24 7.798 5.683 4.089 1.00 0.00 C ATOM 331 O PHE A 24 8.446 6.579 4.594 1.00 0.00 O ATOM 332 CB PHE A 24 5.321 5.474 3.707 1.00 0.00 C ATOM 333 CG PHE A 24 4.178 6.002 2.875 1.00 0.00 C ATOM 334 CD1 PHE A 24 3.891 7.372 2.867 1.00 0.00 C ATOM 335 CD2 PHE A 24 3.406 5.121 2.109 1.00 0.00 C ATOM 336 CE1 PHE A 24 2.831 7.861 2.095 1.00 0.00 C ATOM 337 CE2 PHE A 24 2.346 5.609 1.336 1.00 0.00 C ATOM 338 CZ PHE A 24 2.059 6.980 1.328 1.00 0.00 C ATOM 0 H PHE A 24 6.347 4.321 1.816 1.00 0.00 H new ATOM 0 HA PHE A 24 6.634 7.058 2.970 1.00 0.00 H new ATOM 0 HB2 PHE A 24 5.307 4.384 3.714 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.214 5.801 4.741 1.00 0.00 H new ATOM 0 HD1 PHE A 24 4.488 8.052 3.457 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.628 4.064 2.114 1.00 0.00 H new ATOM 0 HE1 PHE A 24 2.609 8.918 2.091 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.750 4.929 0.746 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.242 7.357 0.730 1.00 0.00 H new ATOM 348 N GLY A 25 8.058 4.431 4.345 1.00 0.00 N ATOM 349 CA GLY A 25 9.167 4.072 5.273 1.00 0.00 C ATOM 350 C GLY A 25 8.730 2.896 6.145 1.00 0.00 C ATOM 351 O GLY A 25 9.543 2.159 6.667 1.00 0.00 O ATOM 0 H GLY A 25 7.549 3.639 3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.060 3.808 4.707 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.426 4.927 5.897 1.00 0.00 H new ATOM 355 N ARG A 26 7.448 2.714 6.303 1.00 0.00 N ATOM 356 CA ARG A 26 6.950 1.585 7.140 1.00 0.00 C ATOM 357 C ARG A 26 5.968 0.732 6.333 1.00 0.00 C ATOM 358 O ARG A 26 4.983 1.223 5.818 1.00 0.00 O ATOM 359 CB ARG A 26 6.235 2.239 8.328 1.00 0.00 C ATOM 360 CG ARG A 26 6.995 3.492 8.774 1.00 0.00 C ATOM 361 CD ARG A 26 6.229 4.738 8.324 1.00 0.00 C ATOM 362 NE ARG A 26 6.761 5.842 9.171 1.00 0.00 N ATOM 363 CZ ARG A 26 6.468 5.892 10.443 1.00 0.00 C ATOM 364 NH1 ARG A 26 5.712 4.971 10.980 1.00 0.00 N ATOM 365 NH2 ARG A 26 6.932 6.862 11.180 1.00 0.00 N ATOM 0 H ARG A 26 6.722 3.299 5.888 1.00 0.00 H new ATOM 0 HA ARG A 26 7.758 0.931 7.467 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.215 2.503 8.048 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.166 1.532 9.155 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.110 3.494 9.858 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.998 3.494 8.347 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.390 4.940 7.265 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.155 4.614 8.465 1.00 0.00 H new ATOM 0 HE ARG A 26 7.355 6.560 8.757 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.349 4.210 10.406 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.485 5.013 11.974 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.523 7.581 10.763 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.704 6.902 12.173 1.00 0.00 H new ATOM 379 N ALA A 27 6.227 -0.541 6.217 1.00 0.00 N ATOM 380 CA ALA A 27 5.306 -1.418 5.441 1.00 0.00 C ATOM 381 C ALA A 27 4.090 -1.798 6.290 1.00 0.00 C ATOM 382 O ALA A 27 3.720 -2.952 6.380 1.00 0.00 O ATOM 383 CB ALA A 27 6.129 -2.658 5.100 1.00 0.00 C ATOM 0 H ALA A 27 7.035 -1.011 6.625 1.00 0.00 H new ATOM 0 HA ALA A 27 4.925 -0.923 4.547 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.517 -3.354 4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.998 -2.367 4.510 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.460 -3.139 6.020 1.00 0.00 H new ATOM 389 N HIS A 28 3.462 -0.836 6.909 1.00 0.00 N ATOM 390 CA HIS A 28 2.266 -1.142 7.744 1.00 0.00 C ATOM 391 C HIS A 28 1.010 -0.657 7.020 1.00 0.00 C ATOM 392 O HIS A 28 0.480 0.397 7.316 1.00 0.00 O ATOM 393 CB HIS A 28 2.480 -0.359 9.041 1.00 0.00 C ATOM 394 CG HIS A 28 1.844 -1.093 10.189 1.00 0.00 C ATOM 395 ND1 HIS A 28 1.013 -2.186 10.000 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.916 -0.907 11.547 1.00 0.00 C ATOM 397 CE1 HIS A 28 0.621 -2.611 11.216 1.00 0.00 C ATOM 398 NE2 HIS A 28 1.143 -1.866 12.194 1.00 0.00 N ATOM 0 H HIS A 28 3.725 0.149 6.873 1.00 0.00 H new ATOM 0 HA HIS A 28 2.142 -2.208 7.936 1.00 0.00 H new ATOM 0 HB2 HIS A 28 3.546 -0.229 9.226 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.048 0.638 8.951 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.487 -0.133 12.039 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -0.036 -3.452 11.381 1.00 0.00 H new ATOM 0 HE2 HIS A 28 1.005 -1.976 13.199 1.00 0.00 H new ATOM 406 N GLY A 29 0.541 -1.403 6.055 1.00 0.00 N ATOM 407 CA GLY A 29 -0.663 -0.959 5.301 1.00 0.00 C ATOM 408 C GLY A 29 -1.612 -2.127 5.044 1.00 0.00 C ATOM 409 O GLY A 29 -1.493 -3.190 5.620 1.00 0.00 O ATOM 0 H GLY A 29 0.938 -2.295 5.759 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.181 -0.182 5.863 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.359 -0.518 4.352 1.00 0.00 H new ATOM 413 N LYS A 30 -2.557 -1.920 4.166 1.00 0.00 N ATOM 414 CA LYS A 30 -3.540 -2.992 3.834 1.00 0.00 C ATOM 415 C LYS A 30 -3.822 -2.993 2.324 1.00 0.00 C ATOM 416 O LYS A 30 -2.963 -2.674 1.527 1.00 0.00 O ATOM 417 CB LYS A 30 -4.801 -2.619 4.617 1.00 0.00 C ATOM 418 CG LYS A 30 -4.519 -2.713 6.117 1.00 0.00 C ATOM 419 CD LYS A 30 -5.356 -3.844 6.719 1.00 0.00 C ATOM 420 CE LYS A 30 -5.759 -3.480 8.148 1.00 0.00 C ATOM 421 NZ LYS A 30 -6.173 -4.769 8.768 1.00 0.00 N ATOM 0 H LYS A 30 -2.691 -1.045 3.660 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.179 -3.988 4.092 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.116 -1.608 4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.619 -3.287 4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.459 -2.899 6.288 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.760 -1.768 6.604 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.245 -4.015 6.112 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.786 -4.773 6.717 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.928 -3.029 8.690 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.575 -2.757 8.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.465 -4.603 9.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.970 -5.171 8.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.374 -5.435 8.751 1.00 0.00 H new ATOM 435 N CYS A 31 -5.017 -3.346 1.925 1.00 0.00 N ATOM 436 CA CYS A 31 -5.352 -3.360 0.469 1.00 0.00 C ATOM 437 C CYS A 31 -6.716 -2.689 0.247 1.00 0.00 C ATOM 438 O CYS A 31 -7.749 -3.327 0.306 1.00 0.00 O ATOM 439 CB CYS A 31 -5.388 -4.852 0.093 1.00 0.00 C ATOM 440 SG CYS A 31 -6.474 -5.130 -1.337 1.00 0.00 S ATOM 0 H CYS A 31 -5.777 -3.626 2.546 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.634 -2.813 -0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.380 -5.198 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.740 -5.437 0.942 1.00 0.00 H new ATOM 445 N MET A 32 -6.726 -1.406 -0.007 1.00 0.00 N ATOM 446 CA MET A 32 -8.022 -0.697 -0.230 1.00 0.00 C ATOM 447 C MET A 32 -8.357 -0.638 -1.725 1.00 0.00 C ATOM 448 O MET A 32 -7.531 -0.290 -2.545 1.00 0.00 O ATOM 449 CB MET A 32 -7.808 0.712 0.329 1.00 0.00 C ATOM 450 CG MET A 32 -6.933 1.523 -0.631 1.00 0.00 C ATOM 451 SD MET A 32 -7.986 2.550 -1.686 1.00 0.00 S ATOM 452 CE MET A 32 -7.901 4.062 -0.694 1.00 0.00 C ATOM 0 H MET A 32 -5.894 -0.819 -0.070 1.00 0.00 H new ATOM 0 HA MET A 32 -8.854 -1.208 0.256 1.00 0.00 H new ATOM 0 HB2 MET A 32 -8.769 1.208 0.467 1.00 0.00 H new ATOM 0 HB3 MET A 32 -7.334 0.656 1.309 1.00 0.00 H new ATOM 0 HG2 MET A 32 -6.242 2.150 -0.068 1.00 0.00 H new ATOM 0 HG3 MET A 32 -6.329 0.853 -1.243 1.00 0.00 H new ATOM 0 HE1 MET A 32 -8.639 4.777 -1.057 1.00 0.00 H new ATOM 0 HE2 MET A 32 -8.108 3.825 0.350 1.00 0.00 H new ATOM 0 HE3 MET A 32 -6.904 4.496 -0.777 1.00 0.00 H new ATOM 462 N ASN A 33 -9.568 -0.971 -2.081 1.00 0.00 N ATOM 463 CA ASN A 33 -9.968 -0.932 -3.518 1.00 0.00 C ATOM 464 C ASN A 33 -8.938 -1.669 -4.379 1.00 0.00 C ATOM 465 O ASN A 33 -8.431 -1.140 -5.348 1.00 0.00 O ATOM 466 CB ASN A 33 -10.013 0.554 -3.876 1.00 0.00 C ATOM 467 CG ASN A 33 -11.463 0.972 -4.124 1.00 0.00 C ATOM 468 OD1 ASN A 33 -12.081 1.593 -3.282 1.00 0.00 O ATOM 469 ND2 ASN A 33 -12.037 0.657 -5.254 1.00 0.00 N ATOM 0 H ASN A 33 -10.300 -1.269 -1.437 1.00 0.00 H new ATOM 0 HA ASN A 33 -10.926 -1.420 -3.693 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.585 1.147 -3.068 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.411 0.744 -4.765 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.003 0.932 -5.429 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.519 0.136 -5.961 1.00 0.00 H new ATOM 476 N ASN A 34 -8.632 -2.889 -4.033 1.00 0.00 N ATOM 477 CA ASN A 34 -7.642 -3.672 -4.828 1.00 0.00 C ATOM 478 C ASN A 34 -6.299 -2.941 -4.879 1.00 0.00 C ATOM 479 O ASN A 34 -5.459 -3.224 -5.709 1.00 0.00 O ATOM 480 CB ASN A 34 -8.253 -3.781 -6.225 1.00 0.00 C ATOM 481 CG ASN A 34 -9.226 -4.959 -6.257 1.00 0.00 C ATOM 482 OD1 ASN A 34 -9.023 -5.911 -6.983 1.00 0.00 O ATOM 483 ND2 ASN A 34 -10.284 -4.934 -5.493 1.00 0.00 N ATOM 0 H ASN A 34 -9.026 -3.380 -3.231 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.447 -4.652 -4.392 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.773 -2.858 -6.481 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.468 -3.922 -6.968 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.941 -5.714 -5.506 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.454 -4.134 -4.883 1.00 0.00 H new ATOM 490 N LYS A 35 -6.087 -2.011 -3.990 1.00 0.00 N ATOM 491 CA LYS A 35 -4.792 -1.269 -3.979 1.00 0.00 C ATOM 492 C LYS A 35 -4.179 -1.311 -2.577 1.00 0.00 C ATOM 493 O LYS A 35 -4.877 -1.261 -1.588 1.00 0.00 O ATOM 494 CB LYS A 35 -5.156 0.163 -4.366 1.00 0.00 C ATOM 495 CG LYS A 35 -5.076 0.315 -5.886 1.00 0.00 C ATOM 496 CD LYS A 35 -6.140 1.308 -6.356 1.00 0.00 C ATOM 497 CE LYS A 35 -7.011 0.649 -7.428 1.00 0.00 C ATOM 498 NZ LYS A 35 -6.351 0.992 -8.718 1.00 0.00 N ATOM 0 H LYS A 35 -6.753 -1.732 -3.270 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.058 -1.699 -4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.161 0.401 -4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.477 0.866 -3.883 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.085 0.664 -6.176 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.227 -0.651 -6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.756 1.623 -5.514 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.666 2.204 -6.757 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.064 -0.430 -7.286 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.033 1.026 -7.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.889 0.576 -9.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.320 2.026 -8.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.382 0.614 -8.723 1.00 0.00 H new ATOM 512 N CYS A 36 -2.882 -1.411 -2.478 1.00 0.00 N ATOM 513 CA CYS A 36 -2.249 -1.466 -1.128 1.00 0.00 C ATOM 514 C CYS A 36 -2.163 -0.067 -0.508 1.00 0.00 C ATOM 515 O CYS A 36 -1.617 0.851 -1.087 1.00 0.00 O ATOM 516 CB CYS A 36 -0.849 -2.036 -1.360 1.00 0.00 C ATOM 517 SG CYS A 36 -0.894 -3.840 -1.214 1.00 0.00 S ATOM 0 H CYS A 36 -2.236 -1.457 -3.266 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.829 -2.078 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.488 -1.750 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.151 -1.620 -0.633 1.00 0.00 H new ATOM 522 N ARG A 37 -2.692 0.096 0.676 1.00 0.00 N ATOM 523 CA ARG A 37 -2.636 1.426 1.349 1.00 0.00 C ATOM 524 C ARG A 37 -1.823 1.317 2.641 1.00 0.00 C ATOM 525 O ARG A 37 -1.964 0.371 3.389 1.00 0.00 O ATOM 526 CB ARG A 37 -4.089 1.776 1.663 1.00 0.00 C ATOM 527 CG ARG A 37 -4.181 3.248 2.069 1.00 0.00 C ATOM 528 CD ARG A 37 -5.650 3.643 2.227 1.00 0.00 C ATOM 529 NE ARG A 37 -5.693 4.474 3.463 1.00 0.00 N ATOM 530 CZ ARG A 37 -5.471 3.929 4.629 1.00 0.00 C ATOM 531 NH1 ARG A 37 -5.228 2.649 4.723 1.00 0.00 N ATOM 532 NH2 ARG A 37 -5.495 4.667 5.704 1.00 0.00 N ATOM 0 H ARG A 37 -3.162 -0.637 1.207 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.162 2.186 0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.716 1.588 0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.462 1.142 2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.647 3.412 3.005 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.704 3.875 1.315 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.004 4.204 1.362 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.288 2.764 2.320 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.896 5.471 3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.211 2.070 3.883 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.055 2.228 5.636 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.687 5.666 5.632 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.322 4.245 6.616 1.00 0.00 H new ATOM 546 N CYS A 38 -0.971 2.267 2.910 1.00 0.00 N ATOM 547 CA CYS A 38 -0.157 2.188 4.157 1.00 0.00 C ATOM 548 C CYS A 38 -0.639 3.205 5.191 1.00 0.00 C ATOM 549 O CYS A 38 -0.826 4.370 4.899 1.00 0.00 O ATOM 550 CB CYS A 38 1.280 2.489 3.725 1.00 0.00 C ATOM 551 SG CYS A 38 1.760 1.361 2.391 1.00 0.00 S ATOM 0 H CYS A 38 -0.803 3.087 2.327 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.240 1.209 4.630 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.361 3.522 3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.957 2.376 4.572 1.00 0.00 H new ATOM 556 N TYR A 39 -0.838 2.765 6.403 1.00 0.00 N ATOM 557 CA TYR A 39 -1.304 3.691 7.472 1.00 0.00 C ATOM 558 C TYR A 39 -0.231 3.819 8.555 1.00 0.00 C ATOM 559 O TYR A 39 0.669 3.007 8.648 1.00 0.00 O ATOM 560 CB TYR A 39 -2.563 3.036 8.041 1.00 0.00 C ATOM 561 CG TYR A 39 -2.252 1.619 8.465 1.00 0.00 C ATOM 562 CD1 TYR A 39 -1.399 1.381 9.550 1.00 0.00 C ATOM 563 CD2 TYR A 39 -2.820 0.541 7.774 1.00 0.00 C ATOM 564 CE1 TYR A 39 -1.115 0.068 9.944 1.00 0.00 C ATOM 565 CE2 TYR A 39 -2.537 -0.772 8.169 1.00 0.00 C ATOM 566 CZ TYR A 39 -1.684 -1.008 9.254 1.00 0.00 C ATOM 567 OH TYR A 39 -1.405 -2.302 9.644 1.00 0.00 O ATOM 0 H TYR A 39 -0.697 1.799 6.700 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.502 4.695 7.096 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.929 3.609 8.893 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.355 3.036 7.292 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.960 2.211 10.083 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.477 0.723 6.936 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.457 -0.114 10.781 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.977 -1.603 7.637 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.526 -2.565 9.299 1.00 0.00 H new ATOM 577 N THR A 40 -0.317 4.829 9.373 1.00 0.00 N ATOM 578 CA THR A 40 0.700 5.004 10.449 1.00 0.00 C ATOM 579 C THR A 40 0.016 5.358 11.772 1.00 0.00 C ATOM 580 O THR A 40 -0.111 6.538 12.054 1.00 0.00 O ATOM 581 CB THR A 40 1.581 6.160 9.973 1.00 0.00 C ATOM 582 OG1 THR A 40 0.757 7.252 9.588 1.00 0.00 O ATOM 583 CG2 THR A 40 2.419 5.703 8.778 1.00 0.00 C ATOM 584 OXT THR A 40 -0.368 4.442 12.480 1.00 0.00 O ATOM 0 H THR A 40 -1.046 5.541 9.344 1.00 0.00 H new ATOM 0 HA THR A 40 1.277 4.096 10.625 1.00 0.00 H new ATOM 0 HB THR A 40 2.243 6.472 10.780 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.124 7.454 10.308 1.00 0.00 H new ATOM 0 HG21 THR A 40 3.047 6.526 8.438 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.049 4.864 9.075 1.00 0.00 H new ATOM 0 HG23 THR A 40 1.759 5.392 7.968 1.00 0.00 H new