USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 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= -1.28 K(o=-2.3,f=-3.9!) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= -1.02 USER MOD Single : A 13 SER OG : rot 180:sc= 0.119 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -2.92! C(o=-2.9!,f=-6.4!) USER MOD Single : A 34 ASN :FLIP amide:sc= -2.27! C(o=-3.2!,f=-2.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.551 2.724 1.782 1.00 0.00 N ATOM 73 CA LEU A 6 3.952 1.822 2.903 1.00 0.00 C ATOM 74 C LEU A 6 5.401 1.374 2.733 1.00 0.00 C ATOM 75 O LEU A 6 6.040 1.651 1.738 1.00 0.00 O ATOM 76 CB LEU A 6 3.029 0.602 2.817 1.00 0.00 C ATOM 77 CG LEU A 6 1.576 1.023 3.021 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.666 -0.193 2.830 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.388 1.577 4.436 1.00 0.00 C ATOM 0 HA LEU A 6 3.870 2.330 3.864 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.142 0.119 1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.312 -0.131 3.572 1.00 0.00 H new ATOM 0 HG LEU A 6 1.320 1.795 2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.373 0.104 2.975 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.793 -0.588 1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.929 -0.962 3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.349 1.876 4.575 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.645 0.808 5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.036 2.442 4.577 1.00 0.00 H new ATOM 91 N ASP A 7 5.914 0.666 3.696 1.00 0.00 N ATOM 92 CA ASP A 7 7.311 0.171 3.598 1.00 0.00 C ATOM 93 C ASP A 7 7.284 -1.342 3.386 1.00 0.00 C ATOM 94 O ASP A 7 8.260 -2.031 3.607 1.00 0.00 O ATOM 95 CB ASP A 7 7.951 0.522 4.943 1.00 0.00 C ATOM 96 CG ASP A 7 9.468 0.627 4.777 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.121 -0.403 4.822 1.00 0.00 O ATOM 98 OD2 ASP A 7 9.952 1.735 4.610 1.00 0.00 O ATOM 0 H ASP A 7 5.423 0.408 4.552 1.00 0.00 H new ATOM 0 HA ASP A 7 7.866 0.611 2.769 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.549 1.465 5.313 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.708 -0.240 5.683 1.00 0.00 H new ATOM 103 N LEU A 8 6.161 -1.864 2.964 1.00 0.00 N ATOM 104 CA LEU A 8 6.058 -3.335 2.745 1.00 0.00 C ATOM 105 C LEU A 8 5.943 -3.658 1.258 1.00 0.00 C ATOM 106 O LEU A 8 5.441 -2.877 0.474 1.00 0.00 O ATOM 107 CB LEU A 8 4.782 -3.756 3.472 1.00 0.00 C ATOM 108 CG LEU A 8 4.865 -3.333 4.937 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.462 -3.309 5.544 1.00 0.00 C ATOM 110 CD2 LEU A 8 5.734 -4.333 5.701 1.00 0.00 C ATOM 0 H LEU A 8 5.313 -1.335 2.762 1.00 0.00 H new ATOM 0 HA LEU A 8 6.940 -3.859 3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.914 -3.297 2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.650 -4.836 3.401 1.00 0.00 H new ATOM 0 HG LEU A 8 5.304 -2.338 5.005 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.523 -3.007 6.590 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.841 -2.600 4.997 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.020 -4.303 5.479 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.796 -4.035 6.748 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.291 -5.327 5.632 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.734 -4.351 5.268 1.00 0.00 H new ATOM 122 N ALA A 9 6.392 -4.818 0.873 1.00 0.00 N ATOM 123 CA ALA A 9 6.301 -5.220 -0.555 1.00 0.00 C ATOM 124 C ALA A 9 4.840 -5.515 -0.906 1.00 0.00 C ATOM 125 O ALA A 9 4.043 -5.839 -0.048 1.00 0.00 O ATOM 126 CB ALA A 9 7.153 -6.485 -0.652 1.00 0.00 C ATOM 0 H ALA A 9 6.820 -5.508 1.490 1.00 0.00 H new ATOM 0 HA ALA A 9 6.646 -4.448 -1.243 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.142 -6.853 -1.678 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.178 -6.257 -0.359 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.747 -7.249 0.012 1.00 0.00 H new ATOM 132 N CYS A 10 4.474 -5.398 -2.152 1.00 0.00 N ATOM 133 CA CYS A 10 3.058 -5.666 -2.531 1.00 0.00 C ATOM 134 C CYS A 10 2.978 -6.793 -3.564 1.00 0.00 C ATOM 135 O CYS A 10 3.966 -7.414 -3.905 1.00 0.00 O ATOM 136 CB CYS A 10 2.551 -4.354 -3.129 1.00 0.00 C ATOM 137 SG CYS A 10 3.357 -4.068 -4.724 1.00 0.00 S ATOM 0 H CYS A 10 5.089 -5.130 -2.920 1.00 0.00 H new ATOM 0 HA CYS A 10 2.462 -5.984 -1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.469 -4.394 -3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.760 -3.527 -2.450 1.00 0.00 H new ATOM 142 N GLY A 11 1.802 -7.058 -4.057 1.00 0.00 N ATOM 143 CA GLY A 11 1.629 -8.142 -5.066 1.00 0.00 C ATOM 144 C GLY A 11 0.133 -8.393 -5.268 1.00 0.00 C ATOM 145 O GLY A 11 -0.305 -8.798 -6.326 1.00 0.00 O ATOM 0 H GLY A 11 0.945 -6.567 -3.803 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.095 -7.857 -6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.123 -9.054 -4.729 1.00 0.00 H new ATOM 149 N ALA A 12 -0.652 -8.146 -4.255 1.00 0.00 N ATOM 150 CA ALA A 12 -2.123 -8.357 -4.375 1.00 0.00 C ATOM 151 C ALA A 12 -2.868 -7.322 -3.528 1.00 0.00 C ATOM 152 O ALA A 12 -2.426 -6.943 -2.460 1.00 0.00 O ATOM 153 CB ALA A 12 -2.370 -9.767 -3.842 1.00 0.00 C ATOM 0 H ALA A 12 -0.337 -7.806 -3.346 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.476 -8.247 -5.400 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.434 -9.996 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.812 -10.486 -4.442 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.040 -9.827 -2.805 1.00 0.00 H new ATOM 159 N SER A 13 -3.993 -6.859 -3.997 1.00 0.00 N ATOM 160 CA SER A 13 -4.762 -5.845 -3.221 1.00 0.00 C ATOM 161 C SER A 13 -4.892 -6.280 -1.758 1.00 0.00 C ATOM 162 O SER A 13 -4.627 -5.517 -0.850 1.00 0.00 O ATOM 163 CB SER A 13 -6.138 -5.786 -3.886 1.00 0.00 C ATOM 164 OG SER A 13 -6.275 -6.873 -4.793 1.00 0.00 O ATOM 0 H SER A 13 -4.413 -7.138 -4.883 1.00 0.00 H new ATOM 0 HA SER A 13 -4.270 -4.873 -3.221 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.921 -5.829 -3.129 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.258 -4.840 -4.415 1.00 0.00 H new ATOM 0 HG SER A 13 -7.158 -6.836 -5.217 1.00 0.00 H new ATOM 170 N ARG A 14 -5.300 -7.497 -1.522 1.00 0.00 N ATOM 171 CA ARG A 14 -5.448 -7.976 -0.117 1.00 0.00 C ATOM 172 C ARG A 14 -4.124 -7.813 0.637 1.00 0.00 C ATOM 173 O ARG A 14 -4.097 -7.420 1.787 1.00 0.00 O ATOM 174 CB ARG A 14 -5.822 -9.455 -0.236 1.00 0.00 C ATOM 175 CG ARG A 14 -7.346 -9.599 -0.273 1.00 0.00 C ATOM 176 CD ARG A 14 -7.834 -9.554 -1.724 1.00 0.00 C ATOM 177 NE ARG A 14 -8.741 -8.374 -1.783 1.00 0.00 N ATOM 178 CZ ARG A 14 -9.289 -8.018 -2.915 1.00 0.00 C ATOM 179 NH1 ARG A 14 -9.059 -8.705 -4.002 1.00 0.00 N ATOM 180 NH2 ARG A 14 -10.071 -6.973 -2.958 1.00 0.00 N ATOM 0 H ARG A 14 -5.537 -8.181 -2.241 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.200 -7.412 0.435 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.385 -9.879 -1.140 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.414 -10.012 0.607 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.643 -10.539 0.192 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.811 -8.798 0.302 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.001 -9.448 -2.419 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.359 -10.470 -1.994 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.936 -7.841 -0.935 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.450 -9.523 -3.969 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.489 -8.424 -4.883 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.253 -6.437 -2.110 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.500 -6.693 -3.840 1.00 0.00 H new ATOM 194 N GLU A 15 -3.025 -8.111 -0.002 1.00 0.00 N ATOM 195 CA GLU A 15 -1.706 -7.973 0.675 1.00 0.00 C ATOM 196 C GLU A 15 -1.510 -6.537 1.162 1.00 0.00 C ATOM 197 O GLU A 15 -0.968 -6.302 2.221 1.00 0.00 O ATOM 198 CB GLU A 15 -0.677 -8.320 -0.399 1.00 0.00 C ATOM 199 CG GLU A 15 0.561 -8.929 0.257 1.00 0.00 C ATOM 200 CD GLU A 15 0.385 -10.443 0.374 1.00 0.00 C ATOM 201 OE1 GLU A 15 -0.356 -10.869 1.245 1.00 0.00 O ATOM 202 OE2 GLU A 15 0.992 -11.153 -0.412 1.00 0.00 O ATOM 0 H GLU A 15 -2.985 -8.444 -0.965 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.619 -8.618 1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.105 -9.023 -1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.402 -7.425 -0.957 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.448 -8.700 -0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.714 -8.493 1.244 1.00 0.00 H new ATOM 209 N CYS A 16 -1.947 -5.575 0.397 1.00 0.00 N ATOM 210 CA CYS A 16 -1.785 -4.155 0.825 1.00 0.00 C ATOM 211 C CYS A 16 -2.981 -3.725 1.680 1.00 0.00 C ATOM 212 O CYS A 16 -2.960 -2.694 2.323 1.00 0.00 O ATOM 213 CB CYS A 16 -1.737 -3.349 -0.474 1.00 0.00 C ATOM 214 SG CYS A 16 -0.384 -3.954 -1.512 1.00 0.00 S ATOM 0 H CYS A 16 -2.408 -5.709 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.890 -4.005 1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.685 -3.439 -1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.594 -2.291 -0.253 1.00 0.00 H new ATOM 219 N TYR A 17 -4.024 -4.510 1.694 1.00 0.00 N ATOM 220 CA TYR A 17 -5.221 -4.147 2.507 1.00 0.00 C ATOM 221 C TYR A 17 -4.931 -4.349 3.997 1.00 0.00 C ATOM 222 O TYR A 17 -5.291 -3.538 4.825 1.00 0.00 O ATOM 223 CB TYR A 17 -6.318 -5.105 2.041 1.00 0.00 C ATOM 224 CG TYR A 17 -7.641 -4.696 2.648 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.828 -4.764 4.034 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.682 -4.246 1.824 1.00 0.00 C ATOM 227 CE1 TYR A 17 -9.053 -4.382 4.596 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.906 -3.864 2.387 1.00 0.00 C ATOM 229 CZ TYR A 17 -10.091 -3.931 3.773 1.00 0.00 C ATOM 230 OH TYR A 17 -11.298 -3.553 4.326 1.00 0.00 O ATOM 0 H TYR A 17 -4.099 -5.387 1.178 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.507 -3.103 2.379 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.387 -5.094 0.953 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.072 -6.126 2.334 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.027 -5.111 4.670 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.540 -4.194 0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.196 -4.436 5.665 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.708 -3.518 1.752 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.908 -3.265 3.615 1.00 0.00 H new ATOM 240 N ASP A 18 -4.287 -5.428 4.346 1.00 0.00 N ATOM 241 CA ASP A 18 -3.981 -5.685 5.783 1.00 0.00 C ATOM 242 C ASP A 18 -3.007 -4.628 6.337 1.00 0.00 C ATOM 243 O ASP A 18 -3.286 -4.009 7.347 1.00 0.00 O ATOM 244 CB ASP A 18 -3.359 -7.085 5.807 1.00 0.00 C ATOM 245 CG ASP A 18 -2.833 -7.392 7.211 1.00 0.00 C ATOM 246 OD1 ASP A 18 -3.618 -7.334 8.142 1.00 0.00 O ATOM 247 OD2 ASP A 18 -1.654 -7.685 7.329 1.00 0.00 O ATOM 0 H ASP A 18 -3.959 -6.144 3.698 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.870 -5.626 6.411 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.101 -7.828 5.516 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.547 -7.145 5.083 1.00 0.00 H new ATOM 252 N PRO A 19 -1.894 -4.450 5.666 1.00 0.00 N ATOM 253 CA PRO A 19 -0.884 -3.454 6.120 1.00 0.00 C ATOM 254 C PRO A 19 -1.410 -2.023 5.984 1.00 0.00 C ATOM 255 O PRO A 19 -1.433 -1.268 6.935 1.00 0.00 O ATOM 256 CB PRO A 19 0.294 -3.681 5.176 1.00 0.00 C ATOM 257 CG PRO A 19 -0.310 -4.299 3.960 1.00 0.00 C ATOM 258 CD PRO A 19 -1.462 -5.136 4.442 1.00 0.00 C ATOM 0 HA PRO A 19 -0.624 -3.576 7.172 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.796 -2.744 4.936 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.040 -4.337 5.624 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.650 -3.534 3.263 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.421 -4.911 3.431 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.262 -5.181 3.703 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.156 -6.163 4.644 1.00 0.00 H new ATOM 266 N CYS A 20 -1.820 -1.641 4.808 1.00 0.00 N ATOM 267 CA CYS A 20 -2.329 -0.255 4.607 1.00 0.00 C ATOM 268 C CYS A 20 -3.432 0.058 5.617 1.00 0.00 C ATOM 269 O CYS A 20 -3.586 1.181 6.055 1.00 0.00 O ATOM 270 CB CYS A 20 -2.889 -0.246 3.187 1.00 0.00 C ATOM 271 SG CYS A 20 -3.184 1.460 2.666 1.00 0.00 S ATOM 0 H CYS A 20 -1.825 -2.229 3.975 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.550 0.495 4.747 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.189 -0.730 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.818 -0.815 3.147 1.00 0.00 H new ATOM 276 N PHE A 21 -4.204 -0.924 5.983 1.00 0.00 N ATOM 277 CA PHE A 21 -5.305 -0.678 6.960 1.00 0.00 C ATOM 278 C PHE A 21 -4.736 -0.412 8.354 1.00 0.00 C ATOM 279 O PHE A 21 -5.226 0.429 9.082 1.00 0.00 O ATOM 280 CB PHE A 21 -6.140 -1.958 6.955 1.00 0.00 C ATOM 281 CG PHE A 21 -7.381 -1.752 7.789 1.00 0.00 C ATOM 282 CD1 PHE A 21 -7.276 -1.615 9.178 1.00 0.00 C ATOM 283 CD2 PHE A 21 -8.637 -1.699 7.174 1.00 0.00 C ATOM 284 CE1 PHE A 21 -8.427 -1.424 9.952 1.00 0.00 C ATOM 285 CE2 PHE A 21 -9.789 -1.508 7.947 1.00 0.00 C ATOM 286 CZ PHE A 21 -9.683 -1.371 9.336 1.00 0.00 C ATOM 0 H PHE A 21 -4.123 -1.885 5.651 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.899 0.196 6.692 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.415 -2.222 5.934 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.555 -2.788 7.352 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.307 -1.657 9.653 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.718 -1.805 6.102 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.346 -1.318 11.024 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.758 -1.466 7.472 1.00 0.00 H new ATOM 0 HZ PHE A 21 -10.571 -1.224 9.933 1.00 0.00 H new ATOM 296 N LYS A 22 -3.709 -1.118 8.739 1.00 0.00 N ATOM 297 CA LYS A 22 -3.125 -0.891 10.093 1.00 0.00 C ATOM 298 C LYS A 22 -2.129 0.272 10.059 1.00 0.00 C ATOM 299 O LYS A 22 -2.019 1.034 10.999 1.00 0.00 O ATOM 300 CB LYS A 22 -2.410 -2.194 10.445 1.00 0.00 C ATOM 301 CG LYS A 22 -3.143 -2.877 11.602 1.00 0.00 C ATOM 302 CD LYS A 22 -4.213 -3.816 11.042 1.00 0.00 C ATOM 303 CE LYS A 22 -3.537 -4.964 10.289 1.00 0.00 C ATOM 304 NZ LYS A 22 -3.683 -6.147 11.182 1.00 0.00 N ATOM 0 H LYS A 22 -3.251 -1.838 8.180 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.888 -0.633 10.827 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.383 -2.853 9.577 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.376 -1.991 10.724 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.436 -3.437 12.215 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.602 -2.129 12.248 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.827 -4.209 11.852 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.878 -3.270 10.373 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.012 -5.137 9.323 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.488 -4.744 10.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.243 -6.976 10.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.215 -5.956 12.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.693 -6.336 11.345 1.00 0.00 H new ATOM 318 N ALA A 23 -1.400 0.412 8.988 1.00 0.00 N ATOM 319 CA ALA A 23 -0.409 1.522 8.903 1.00 0.00 C ATOM 320 C ALA A 23 -1.126 2.871 8.803 1.00 0.00 C ATOM 321 O ALA A 23 -1.028 3.704 9.682 1.00 0.00 O ATOM 322 CB ALA A 23 0.384 1.244 7.628 1.00 0.00 C ATOM 0 H ALA A 23 -1.447 -0.193 8.168 1.00 0.00 H new ATOM 0 HA ALA A 23 0.232 1.570 9.783 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.138 2.019 7.492 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.873 0.273 7.708 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.292 1.241 6.773 1.00 0.00 H new ATOM 328 N PHE A 24 -1.842 3.095 7.736 1.00 0.00 N ATOM 329 CA PHE A 24 -2.557 4.393 7.580 1.00 0.00 C ATOM 330 C PHE A 24 -3.956 4.311 8.200 1.00 0.00 C ATOM 331 O PHE A 24 -4.376 5.196 8.919 1.00 0.00 O ATOM 332 CB PHE A 24 -2.643 4.614 6.069 1.00 0.00 C ATOM 333 CG PHE A 24 -1.265 4.911 5.525 1.00 0.00 C ATOM 334 CD1 PHE A 24 -0.443 5.846 6.168 1.00 0.00 C ATOM 335 CD2 PHE A 24 -0.807 4.250 4.378 1.00 0.00 C ATOM 336 CE1 PHE A 24 0.834 6.120 5.663 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.470 4.524 3.873 1.00 0.00 C ATOM 338 CZ PHE A 24 1.290 5.459 4.516 1.00 0.00 C ATOM 0 H PHE A 24 -1.963 2.437 6.966 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.043 5.212 8.083 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.054 3.729 5.584 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.319 5.441 5.849 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.794 6.355 7.053 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.440 3.528 3.883 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.467 6.841 6.158 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.822 4.014 2.988 1.00 0.00 H new ATOM 0 HZ PHE A 24 2.275 5.671 4.127 1.00 0.00 H new ATOM 348 N GLY A 25 -4.680 3.258 7.933 1.00 0.00 N ATOM 349 CA GLY A 25 -6.046 3.133 8.518 1.00 0.00 C ATOM 350 C GLY A 25 -7.059 2.810 7.418 1.00 0.00 C ATOM 351 O GLY A 25 -7.753 1.815 7.473 1.00 0.00 O ATOM 0 H GLY A 25 -4.387 2.483 7.338 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.056 2.349 9.275 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.323 4.061 9.018 1.00 0.00 H new ATOM 355 N ARG A 26 -7.159 3.652 6.427 1.00 0.00 N ATOM 356 CA ARG A 26 -8.139 3.401 5.329 1.00 0.00 C ATOM 357 C ARG A 26 -7.516 2.535 4.232 1.00 0.00 C ATOM 358 O ARG A 26 -6.818 3.021 3.365 1.00 0.00 O ATOM 359 CB ARG A 26 -8.480 4.788 4.785 1.00 0.00 C ATOM 360 CG ARG A 26 -9.203 5.597 5.864 1.00 0.00 C ATOM 361 CD ARG A 26 -9.665 6.933 5.276 1.00 0.00 C ATOM 362 NE ARG A 26 -10.884 7.295 6.052 1.00 0.00 N ATOM 363 CZ ARG A 26 -11.612 8.317 5.691 1.00 0.00 C ATOM 364 NH1 ARG A 26 -11.281 9.022 4.642 1.00 0.00 N ATOM 365 NH2 ARG A 26 -12.675 8.634 6.381 1.00 0.00 N ATOM 0 H ARG A 26 -6.606 4.503 6.329 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.021 2.866 5.683 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.570 5.303 4.478 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.110 4.698 3.900 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.059 5.038 6.241 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.538 5.770 6.710 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.893 7.696 5.375 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.887 6.841 4.213 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.151 6.743 6.867 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.452 8.775 4.102 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.852 9.820 4.363 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.935 8.084 7.200 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.245 9.432 6.101 1.00 0.00 H new ATOM 379 N ALA A 27 -7.770 1.254 4.256 1.00 0.00 N ATOM 380 CA ALA A 27 -7.199 0.363 3.207 1.00 0.00 C ATOM 381 C ALA A 27 -7.615 0.862 1.822 1.00 0.00 C ATOM 382 O ALA A 27 -8.730 0.656 1.385 1.00 0.00 O ATOM 383 CB ALA A 27 -7.799 -1.015 3.485 1.00 0.00 C ATOM 0 H ALA A 27 -8.347 0.787 4.956 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.109 0.340 3.227 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.425 -1.729 2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.515 -1.340 4.486 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.885 -0.959 3.416 1.00 0.00 H new ATOM 389 N HIS A 28 -6.729 1.524 1.133 1.00 0.00 N ATOM 390 CA HIS A 28 -7.073 2.047 -0.219 1.00 0.00 C ATOM 391 C HIS A 28 -5.796 2.443 -0.962 1.00 0.00 C ATOM 392 O HIS A 28 -5.374 3.582 -0.926 1.00 0.00 O ATOM 393 CB HIS A 28 -7.940 3.276 0.052 1.00 0.00 C ATOM 394 CG HIS A 28 -8.796 3.571 -1.146 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.417 4.797 -1.322 1.00 0.00 N ATOM 396 CD2 HIS A 28 -9.149 2.811 -2.233 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.106 4.741 -2.476 1.00 0.00 C ATOM 398 NE2 HIS A 28 -9.976 3.552 -3.073 1.00 0.00 N ATOM 0 H HIS A 28 -5.780 1.726 1.448 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.588 1.312 -0.838 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.569 3.103 0.925 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.308 4.135 0.279 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.833 1.793 -2.410 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.693 5.557 -2.872 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.393 3.252 -3.954 1.00 0.00 H new ATOM 406 N GLY A 29 -5.173 1.512 -1.627 1.00 0.00 N ATOM 407 CA GLY A 29 -3.921 1.840 -2.361 1.00 0.00 C ATOM 408 C GLY A 29 -3.733 0.872 -3.525 1.00 0.00 C ATOM 409 O GLY A 29 -4.682 0.415 -4.129 1.00 0.00 O ATOM 0 H GLY A 29 -5.476 0.540 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.964 2.864 -2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.067 1.781 -1.686 1.00 0.00 H new ATOM 413 N LYS A 30 -2.510 0.559 -3.844 1.00 0.00 N ATOM 414 CA LYS A 30 -2.250 -0.379 -4.972 1.00 0.00 C ATOM 415 C LYS A 30 -0.875 -1.032 -4.810 1.00 0.00 C ATOM 416 O LYS A 30 -0.153 -0.759 -3.871 1.00 0.00 O ATOM 417 CB LYS A 30 -2.278 0.496 -6.225 1.00 0.00 C ATOM 418 CG LYS A 30 -2.984 -0.252 -7.359 1.00 0.00 C ATOM 419 CD LYS A 30 -4.494 -0.017 -7.269 1.00 0.00 C ATOM 420 CE LYS A 30 -5.031 0.375 -8.648 1.00 0.00 C ATOM 421 NZ LYS A 30 -6.008 1.467 -8.385 1.00 0.00 N ATOM 0 H LYS A 30 -1.677 0.912 -3.372 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.983 -1.185 -5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.796 1.432 -6.016 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.262 0.754 -6.523 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.609 0.092 -8.323 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.767 -1.318 -7.295 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.993 -0.919 -6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.708 0.770 -6.546 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.228 0.713 -9.303 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.509 -0.472 -9.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.419 1.789 -9.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.765 1.114 -7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.523 2.262 -7.922 1.00 0.00 H new ATOM 435 N CYS A 31 -0.506 -1.888 -5.721 1.00 0.00 N ATOM 436 CA CYS A 31 0.825 -2.551 -5.621 1.00 0.00 C ATOM 437 C CYS A 31 1.763 -2.007 -6.702 1.00 0.00 C ATOM 438 O CYS A 31 1.756 -2.457 -7.831 1.00 0.00 O ATOM 439 CB CYS A 31 0.547 -4.039 -5.837 1.00 0.00 C ATOM 440 SG CYS A 31 2.111 -4.918 -6.068 1.00 0.00 S ATOM 0 H CYS A 31 -1.067 -2.157 -6.529 1.00 0.00 H new ATOM 0 HA CYS A 31 1.310 -2.370 -4.662 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.011 -4.448 -4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.092 -4.178 -6.709 1.00 0.00 H new ATOM 445 N MET A 32 2.568 -1.038 -6.363 1.00 0.00 N ATOM 446 CA MET A 32 3.506 -0.458 -7.366 1.00 0.00 C ATOM 447 C MET A 32 4.888 -0.266 -6.736 1.00 0.00 C ATOM 448 O MET A 32 5.046 -0.358 -5.535 1.00 0.00 O ATOM 449 CB MET A 32 2.891 0.891 -7.742 1.00 0.00 C ATOM 450 CG MET A 32 1.530 0.665 -8.403 1.00 0.00 C ATOM 451 SD MET A 32 1.239 1.955 -9.640 1.00 0.00 S ATOM 452 CE MET A 32 -0.550 1.731 -9.788 1.00 0.00 C ATOM 0 H MET A 32 2.617 -0.622 -5.433 1.00 0.00 H new ATOM 0 HA MET A 32 3.640 -1.100 -8.237 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.777 1.511 -6.853 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.553 1.428 -8.422 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.501 -0.318 -8.873 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.741 0.682 -7.651 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.947 2.440 -10.515 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.763 0.715 -10.119 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.020 1.903 -8.820 1.00 0.00 H new ATOM 462 N ASN A 33 5.893 -0.004 -7.529 1.00 0.00 N ATOM 463 CA ASN A 33 7.253 0.186 -6.951 1.00 0.00 C ATOM 464 C ASN A 33 7.640 -1.070 -6.152 1.00 0.00 C ATOM 465 O ASN A 33 8.533 -1.054 -5.330 1.00 0.00 O ATOM 466 CB ASN A 33 7.107 1.433 -6.057 1.00 0.00 C ATOM 467 CG ASN A 33 7.992 1.330 -4.809 1.00 0.00 C ATOM 468 OD1 ASN A 33 7.497 1.159 -3.713 1.00 0.00 O ATOM 469 ND2 ASN A 33 9.287 1.429 -4.930 1.00 0.00 N ATOM 0 H ASN A 33 5.831 0.086 -8.543 1.00 0.00 H new ATOM 0 HA ASN A 33 8.040 0.327 -7.692 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.377 2.324 -6.624 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.065 1.549 -5.758 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.883 1.363 -4.105 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.704 1.573 -5.850 1.00 0.00 H new ATOM 476 N ASN A 34 6.959 -2.160 -6.397 1.00 0.00 N ATOM 477 CA ASN A 34 7.256 -3.429 -5.663 1.00 0.00 C ATOM 478 C ASN A 34 6.718 -3.339 -4.231 1.00 0.00 C ATOM 479 O ASN A 34 6.824 -4.269 -3.456 1.00 0.00 O ATOM 480 CB ASN A 34 8.783 -3.576 -5.663 1.00 0.00 C ATOM 481 CG ASN A 34 9.351 -3.127 -7.012 1.00 0.00 C ATOM 482 OD1 ASN A 34 8.622 -3.247 -8.088 1.00 0.00 O flip ATOM 483 ND2 ASN A 34 10.472 -2.664 -7.088 1.00 0.00 N flip ATOM 0 H ASN A 34 6.204 -2.227 -7.079 1.00 0.00 H new ATOM 0 HA ASN A 34 6.783 -4.290 -6.134 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.214 -2.978 -4.860 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.057 -4.613 -5.471 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.043 -2.570 -6.248 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.842 -2.370 -7.992 1.00 0.00 H new ATOM 490 N LYS A 35 6.131 -2.225 -3.878 1.00 0.00 N ATOM 491 CA LYS A 35 5.574 -2.070 -2.503 1.00 0.00 C ATOM 492 C LYS A 35 4.113 -1.620 -2.593 1.00 0.00 C ATOM 493 O LYS A 35 3.628 -1.274 -3.652 1.00 0.00 O ATOM 494 CB LYS A 35 6.427 -0.987 -1.838 1.00 0.00 C ATOM 495 CG LYS A 35 7.914 -1.299 -2.034 1.00 0.00 C ATOM 496 CD LYS A 35 8.502 -1.826 -0.724 1.00 0.00 C ATOM 497 CE LYS A 35 10.006 -2.048 -0.894 1.00 0.00 C ATOM 498 NZ LYS A 35 10.604 -1.641 0.407 1.00 0.00 N ATOM 0 H LYS A 35 6.014 -1.414 -4.485 1.00 0.00 H new ATOM 0 HA LYS A 35 5.598 -3.001 -1.937 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.192 -0.013 -2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.195 -0.932 -0.774 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.040 -2.038 -2.825 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.446 -0.401 -2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.317 -1.116 0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.015 -2.760 -0.444 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.228 -3.091 -1.122 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.403 -1.451 -1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.636 -1.765 0.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.382 -0.642 0.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.213 -2.231 1.169 1.00 0.00 H new ATOM 512 N CYS A 36 3.406 -1.623 -1.498 1.00 0.00 N ATOM 513 CA CYS A 36 1.978 -1.194 -1.539 1.00 0.00 C ATOM 514 C CYS A 36 1.882 0.335 -1.514 1.00 0.00 C ATOM 515 O CYS A 36 2.261 0.973 -0.552 1.00 0.00 O ATOM 516 CB CYS A 36 1.343 -1.789 -0.281 1.00 0.00 C ATOM 517 SG CYS A 36 1.281 -3.594 -0.426 1.00 0.00 S ATOM 0 H CYS A 36 3.752 -1.902 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 36 1.476 -1.530 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.920 -1.505 0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.338 -1.390 -0.146 1.00 0.00 H new ATOM 522 N ARG A 37 1.376 0.926 -2.564 1.00 0.00 N ATOM 523 CA ARG A 37 1.253 2.413 -2.596 1.00 0.00 C ATOM 524 C ARG A 37 -0.157 2.826 -2.171 1.00 0.00 C ATOM 525 O ARG A 37 -1.122 2.594 -2.873 1.00 0.00 O ATOM 526 CB ARG A 37 1.512 2.805 -4.052 1.00 0.00 C ATOM 527 CG ARG A 37 1.962 4.267 -4.117 1.00 0.00 C ATOM 528 CD ARG A 37 1.812 4.787 -5.551 1.00 0.00 C ATOM 529 NE ARG A 37 3.005 5.651 -5.774 1.00 0.00 N ATOM 530 CZ ARG A 37 3.120 6.341 -6.878 1.00 0.00 C ATOM 531 NH1 ARG A 37 2.192 6.272 -7.795 1.00 0.00 N ATOM 532 NH2 ARG A 37 4.165 7.100 -7.064 1.00 0.00 N ATOM 0 H ARG A 37 1.043 0.445 -3.399 1.00 0.00 H new ATOM 0 HA ARG A 37 1.951 2.903 -1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.277 2.159 -4.483 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.607 2.666 -4.643 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.365 4.873 -3.435 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.000 4.354 -3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.780 3.966 -6.267 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.888 5.352 -5.671 1.00 0.00 H new ATOM 0 HE ARG A 37 3.734 5.704 -5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.375 5.679 -7.650 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.284 6.812 -8.656 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.890 7.154 -6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.257 7.639 -7.925 1.00 0.00 H new ATOM 546 N CYS A 38 -0.286 3.432 -1.023 1.00 0.00 N ATOM 547 CA CYS A 38 -1.635 3.851 -0.552 1.00 0.00 C ATOM 548 C CYS A 38 -1.798 5.367 -0.670 1.00 0.00 C ATOM 549 O CYS A 38 -0.856 6.119 -0.517 1.00 0.00 O ATOM 550 CB CYS A 38 -1.696 3.415 0.909 1.00 0.00 C ATOM 551 SG CYS A 38 -2.080 1.651 0.987 1.00 0.00 S ATOM 0 H CYS A 38 0.484 3.655 -0.392 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.433 3.405 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.744 3.614 1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.455 3.989 1.441 1.00 0.00 H new ATOM 556 N TYR A 39 -2.991 5.818 -0.941 1.00 0.00 N ATOM 557 CA TYR A 39 -3.227 7.283 -1.071 1.00 0.00 C ATOM 558 C TYR A 39 -4.510 7.672 -0.331 1.00 0.00 C ATOM 559 O TYR A 39 -5.503 6.974 -0.383 1.00 0.00 O ATOM 560 CB TYR A 39 -3.384 7.518 -2.572 1.00 0.00 C ATOM 561 CG TYR A 39 -4.588 6.755 -3.069 1.00 0.00 C ATOM 562 CD1 TYR A 39 -5.855 7.350 -3.035 1.00 0.00 C ATOM 563 CD2 TYR A 39 -4.440 5.451 -3.556 1.00 0.00 C ATOM 564 CE1 TYR A 39 -6.974 6.641 -3.490 1.00 0.00 C ATOM 565 CE2 TYR A 39 -5.560 4.741 -4.010 1.00 0.00 C ATOM 566 CZ TYR A 39 -6.826 5.337 -3.977 1.00 0.00 C ATOM 567 OH TYR A 39 -7.929 4.637 -4.422 1.00 0.00 O ATOM 0 H TYR A 39 -3.815 5.233 -1.078 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.419 7.878 -0.645 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.503 8.582 -2.775 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.488 7.191 -3.099 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.969 8.356 -2.658 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.463 4.992 -3.582 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.951 7.100 -3.465 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -5.446 3.735 -4.385 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.651 3.748 -4.727 1.00 0.00 H new ATOM 577 N THR A 40 -4.500 8.780 0.356 1.00 0.00 N ATOM 578 CA THR A 40 -5.722 9.207 1.095 1.00 0.00 C ATOM 579 C THR A 40 -6.120 10.628 0.686 1.00 0.00 C ATOM 580 O THR A 40 -6.401 11.420 1.570 1.00 0.00 O ATOM 581 CB THR A 40 -5.329 9.162 2.572 1.00 0.00 C ATOM 582 OG1 THR A 40 -4.111 9.869 2.758 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.151 7.708 3.011 1.00 0.00 C ATOM 584 OXT THR A 40 -6.134 10.899 -0.504 1.00 0.00 O ATOM 0 H THR A 40 -3.700 9.408 0.438 1.00 0.00 H new ATOM 0 HA THR A 40 -6.578 8.566 0.882 1.00 0.00 H new ATOM 0 HB THR A 40 -6.113 9.625 3.171 1.00 0.00 H new ATOM 0 HG1 THR A 40 -3.859 9.843 3.705 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.871 7.678 4.064 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.087 7.168 2.869 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.368 7.241 2.414 1.00 0.00 H new