USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0.538 K(o=1,f=-0.0024) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0.492 USER MOD Single : A 5 THR OG1 : rot -89:sc= 1.18 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.21 F(o=-3.6!,f=-0.21) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.23 USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= -0.0104 (180deg=-0.0723) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 164:sc= 0.728 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 111:sc= 0.034 USER MOD Single : A 46 ASN : amide:sc= -0.48 K(o=-0.48,f=-7.9!) USER MOD Single : A 47 TYR OH : rot -5:sc= 1.47 USER MOD Single : A 52 LYS NZ :NH3+ 167:sc= 1.15 (180deg=1.01) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.605 1.137 -1.715 1.00 0.00 N ATOM 65 CA THR A 5 8.739 -0.002 -1.921 1.00 0.00 C ATOM 66 C THR A 5 9.334 -1.006 -2.901 1.00 0.00 C ATOM 67 O THR A 5 10.402 -0.796 -3.483 1.00 0.00 O ATOM 68 CB THR A 5 7.381 0.471 -2.439 1.00 0.00 C ATOM 69 OG1 THR A 5 7.542 1.439 -3.468 1.00 0.00 O ATOM 70 CG2 THR A 5 6.488 1.059 -1.363 1.00 0.00 C ATOM 0 HA THR A 5 8.623 -0.504 -0.960 1.00 0.00 H new ATOM 0 HB THR A 5 6.893 -0.425 -2.822 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.586 2.334 -3.071 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.543 1.372 -1.806 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.298 0.307 -0.597 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.981 1.921 -0.912 1.00 0.00 H new ATOM 78 N VAL A 6 8.591 -2.082 -3.084 1.00 0.00 N ATOM 79 CA VAL A 6 8.911 -3.158 -3.987 1.00 0.00 C ATOM 80 C VAL A 6 7.644 -3.389 -4.773 1.00 0.00 C ATOM 81 O VAL A 6 6.626 -2.877 -4.368 1.00 0.00 O ATOM 82 CB VAL A 6 9.355 -4.419 -3.181 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.901 -4.335 -1.728 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.851 -5.724 -3.775 1.00 0.00 C ATOM 0 H VAL A 6 7.714 -2.230 -2.585 1.00 0.00 H new ATOM 0 HA VAL A 6 9.743 -2.929 -4.653 1.00 0.00 H new ATOM 0 HB VAL A 6 10.444 -4.424 -3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.225 -5.228 -1.193 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.339 -3.453 -1.261 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.814 -4.264 -1.690 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.196 -6.559 -3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.761 -5.717 -3.797 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.233 -5.833 -4.790 1.00 0.00 H new ATOM 94 N GLY A 7 7.665 -4.104 -5.876 1.00 0.00 N ATOM 95 CA GLY A 7 6.416 -4.294 -6.595 1.00 0.00 C ATOM 96 C GLY A 7 5.831 -2.973 -7.061 1.00 0.00 C ATOM 97 O GLY A 7 6.568 -2.014 -7.311 1.00 0.00 O ATOM 0 H GLY A 7 8.489 -4.547 -6.284 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.586 -4.941 -7.456 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.699 -4.803 -5.951 1.00 0.00 H new ATOM 101 N GLY A 8 4.502 -2.913 -7.118 1.00 0.00 N ATOM 102 CA GLY A 8 3.803 -1.691 -7.493 1.00 0.00 C ATOM 103 C GLY A 8 4.272 -1.063 -8.789 1.00 0.00 C ATOM 104 O GLY A 8 4.775 -1.746 -9.682 1.00 0.00 O ATOM 0 H GLY A 8 3.888 -3.700 -6.908 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.738 -1.909 -7.576 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.918 -0.963 -6.690 1.00 0.00 H new ATOM 108 N ASN A 9 4.108 0.252 -8.883 1.00 0.00 N ATOM 109 CA ASN A 9 4.517 0.998 -10.071 1.00 0.00 C ATOM 110 C ASN A 9 4.964 2.409 -9.704 1.00 0.00 C ATOM 111 O ASN A 9 4.993 3.304 -10.551 1.00 0.00 O ATOM 112 CB ASN A 9 3.388 1.049 -11.121 1.00 0.00 C ATOM 113 CG ASN A 9 2.103 1.730 -10.666 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.031 2.100 -9.406 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.177 1.915 -11.458 1.00 0.00 N flip ATOM 0 H ASN A 9 3.693 0.826 -8.149 1.00 0.00 H new ATOM 0 HA ASN A 9 5.364 0.470 -10.510 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.760 1.567 -12.005 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.151 0.029 -11.425 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.268 1.615 -12.428 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.319 2.369 -11.143 1.00 0.00 H new ATOM 147 N ALA A 13 8.941 5.368 -4.295 1.00 0.00 N ATOM 148 CA ALA A 13 8.026 6.034 -3.379 1.00 0.00 C ATOM 149 C ALA A 13 7.734 5.165 -2.161 1.00 0.00 C ATOM 150 O ALA A 13 7.661 3.940 -2.266 1.00 0.00 O ATOM 151 CB ALA A 13 6.733 6.395 -4.097 1.00 0.00 C ATOM 0 HA ALA A 13 8.504 6.949 -3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.057 6.892 -3.401 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.953 7.063 -4.929 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.261 5.488 -4.475 1.00 0.00 H new ATOM 157 N PRO A 14 7.563 5.789 -0.985 1.00 0.00 N ATOM 158 CA PRO A 14 7.276 5.077 0.257 1.00 0.00 C ATOM 159 C PRO A 14 5.782 4.831 0.438 1.00 0.00 C ATOM 160 O PRO A 14 4.967 5.325 -0.342 1.00 0.00 O ATOM 161 CB PRO A 14 7.787 6.047 1.321 1.00 0.00 C ATOM 162 CG PRO A 14 7.589 7.406 0.728 1.00 0.00 C ATOM 163 CD PRO A 14 7.635 7.246 -0.774 1.00 0.00 C ATOM 0 HA PRO A 14 7.737 4.090 0.293 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.233 5.938 2.254 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.837 5.865 1.550 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.634 7.828 1.041 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.366 8.091 1.066 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.802 7.760 -1.255 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.551 7.664 -1.191 1.00 0.00 H new ATOM 171 N CYS A 15 5.414 4.092 1.475 1.00 0.00 N ATOM 172 CA CYS A 15 4.006 3.827 1.740 1.00 0.00 C ATOM 173 C CYS A 15 3.418 4.981 2.547 1.00 0.00 C ATOM 174 O CYS A 15 3.962 5.354 3.588 1.00 0.00 O ATOM 175 CB CYS A 15 3.827 2.529 2.540 1.00 0.00 C ATOM 176 SG CYS A 15 4.708 1.082 1.871 1.00 0.00 S ATOM 0 H CYS A 15 6.062 3.669 2.140 1.00 0.00 H new ATOM 0 HA CYS A 15 3.494 3.725 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.165 2.701 3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.763 2.296 2.591 1.00 0.00 H new ATOM 181 N VAL A 16 2.310 5.540 2.092 1.00 0.00 N ATOM 182 CA VAL A 16 1.675 6.632 2.814 1.00 0.00 C ATOM 183 C VAL A 16 0.576 6.089 3.713 1.00 0.00 C ATOM 184 O VAL A 16 -0.463 5.644 3.234 1.00 0.00 O ATOM 185 CB VAL A 16 1.092 7.696 1.853 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.357 8.788 2.619 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.198 8.305 1.010 1.00 0.00 C ATOM 0 H VAL A 16 1.834 5.260 1.234 1.00 0.00 H new ATOM 0 HA VAL A 16 2.440 7.117 3.420 1.00 0.00 H new ATOM 0 HB VAL A 16 0.375 7.200 1.198 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.041 9.520 1.917 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.463 8.346 3.186 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.048 9.280 3.304 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.774 9.052 0.338 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.933 8.778 1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.682 7.523 0.424 1.00 0.00 H new ATOM 197 N PHE A 17 0.820 6.103 5.018 1.00 0.00 N ATOM 198 CA PHE A 17 -0.144 5.593 5.976 1.00 0.00 C ATOM 199 C PHE A 17 -0.753 6.721 6.795 1.00 0.00 C ATOM 200 O PHE A 17 -0.064 7.671 7.169 1.00 0.00 O ATOM 201 CB PHE A 17 0.537 4.598 6.912 1.00 0.00 C ATOM 202 CG PHE A 17 0.967 3.317 6.253 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.499 2.968 5.001 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.847 2.468 6.893 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.907 1.792 4.397 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.265 1.293 6.299 1.00 0.00 C ATOM 207 CZ PHE A 17 1.798 0.947 5.046 1.00 0.00 C ATOM 0 H PHE A 17 1.679 6.463 5.434 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.942 5.097 5.423 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.411 5.075 7.355 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.145 4.361 7.728 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.193 3.620 4.488 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.215 2.727 7.875 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.532 1.530 3.419 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.958 0.644 6.815 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.122 0.030 4.576 1.00 0.00 H new ATOM 217 N PRO A 18 -2.053 6.621 7.096 1.00 0.00 N ATOM 218 CA PRO A 18 -2.881 5.504 6.660 1.00 0.00 C ATOM 219 C PRO A 18 -3.377 5.707 5.231 1.00 0.00 C ATOM 220 O PRO A 18 -3.774 6.813 4.862 1.00 0.00 O ATOM 221 CB PRO A 18 -4.069 5.519 7.640 1.00 0.00 C ATOM 222 CG PRO A 18 -3.876 6.715 8.526 1.00 0.00 C ATOM 223 CD PRO A 18 -2.833 7.586 7.875 1.00 0.00 C ATOM 0 HA PRO A 18 -2.334 4.561 6.661 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.015 5.583 7.102 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.099 4.602 8.228 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.812 7.260 8.646 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.555 6.409 9.522 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.282 8.351 7.241 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.219 8.103 8.612 1.00 0.00 H new ATOM 231 N PHE A 19 -3.383 4.648 4.433 1.00 0.00 N ATOM 232 CA PHE A 19 -3.868 4.756 3.066 1.00 0.00 C ATOM 233 C PHE A 19 -5.224 4.100 2.964 1.00 0.00 C ATOM 234 O PHE A 19 -5.440 3.023 3.503 1.00 0.00 O ATOM 235 CB PHE A 19 -2.905 4.146 2.043 1.00 0.00 C ATOM 236 CG PHE A 19 -2.799 2.643 2.056 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.972 2.001 2.954 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.510 1.875 1.143 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.852 0.624 2.943 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.401 0.503 1.132 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.565 -0.125 2.033 1.00 0.00 C ATOM 0 H PHE A 19 -3.063 3.718 4.704 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.943 5.817 2.827 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.216 4.461 1.047 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.912 4.563 2.213 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.412 2.580 3.673 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.159 2.362 0.430 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.198 0.134 3.649 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.968 -0.080 0.421 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.470 -1.201 2.025 1.00 0.00 H new ATOM 251 N THR A 20 -6.146 4.745 2.293 1.00 0.00 N ATOM 252 CA THR A 20 -7.477 4.194 2.164 1.00 0.00 C ATOM 253 C THR A 20 -7.628 3.453 0.845 1.00 0.00 C ATOM 254 O THR A 20 -7.482 4.030 -0.237 1.00 0.00 O ATOM 255 CB THR A 20 -8.515 5.317 2.288 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.323 6.042 3.492 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.948 4.833 2.285 1.00 0.00 C ATOM 0 H THR A 20 -6.004 5.643 1.831 1.00 0.00 H new ATOM 0 HA THR A 20 -7.643 3.475 2.966 1.00 0.00 H new ATOM 0 HB THR A 20 -8.359 5.939 1.407 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.992 6.755 3.555 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.620 5.686 2.376 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.153 4.308 1.352 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.105 4.156 3.125 1.00 0.00 H new ATOM 265 N PHE A 21 -7.939 2.170 0.948 1.00 0.00 N ATOM 266 CA PHE A 21 -8.137 1.343 -0.225 1.00 0.00 C ATOM 267 C PHE A 21 -9.556 0.859 -0.270 1.00 0.00 C ATOM 268 O PHE A 21 -10.054 0.307 0.709 1.00 0.00 O ATOM 269 CB PHE A 21 -7.255 0.101 -0.205 1.00 0.00 C ATOM 270 CG PHE A 21 -7.225 -0.649 -1.511 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.550 -0.138 -2.598 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.833 -1.887 -1.637 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.476 -0.841 -3.781 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.772 -2.588 -2.825 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.081 -2.071 -3.895 1.00 0.00 C ATOM 0 H PHE A 21 -8.059 1.681 1.835 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.886 1.960 -1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.238 0.394 0.058 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.606 -0.569 0.579 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.072 0.827 -2.522 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.362 -2.309 -0.795 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.941 -0.425 -4.622 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.268 -3.543 -2.914 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.014 -2.627 -4.819 1.00 0.00 H new ATOM 285 N LEU A 22 -10.135 0.970 -1.447 1.00 0.00 N ATOM 286 CA LEU A 22 -11.446 0.477 -1.757 1.00 0.00 C ATOM 287 C LEU A 22 -12.430 0.539 -0.592 1.00 0.00 C ATOM 288 O LEU A 22 -13.196 -0.395 -0.341 1.00 0.00 O ATOM 289 CB LEU A 22 -11.211 -0.921 -2.281 1.00 0.00 C ATOM 290 CG LEU A 22 -10.758 -0.977 -3.729 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.892 -0.605 -4.598 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.624 -0.034 -4.017 1.00 0.00 C ATOM 0 H LEU A 22 -9.682 1.425 -2.240 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.941 1.108 -2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.461 -1.408 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.132 -1.495 -2.178 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.412 -1.993 -3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.578 -0.642 -5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.714 -1.303 -4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.222 0.405 -4.354 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.341 -0.116 -5.066 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.938 0.988 -3.804 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.770 -0.289 -3.390 1.00 0.00 H new ATOM 304 N GLY A 23 -12.423 1.680 0.076 1.00 0.00 N ATOM 305 CA GLY A 23 -13.345 1.912 1.176 1.00 0.00 C ATOM 306 C GLY A 23 -12.792 1.705 2.589 1.00 0.00 C ATOM 307 O GLY A 23 -13.478 2.050 3.551 1.00 0.00 O ATOM 0 H GLY A 23 -11.793 2.457 -0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.714 2.935 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.203 1.253 1.046 1.00 0.00 H new ATOM 311 N ASN A 24 -11.599 1.125 2.759 1.00 0.00 N ATOM 312 CA ASN A 24 -11.085 0.888 4.110 1.00 0.00 C ATOM 313 C ASN A 24 -9.823 1.689 4.411 1.00 0.00 C ATOM 314 O ASN A 24 -9.086 2.071 3.510 1.00 0.00 O ATOM 315 CB ASN A 24 -10.791 -0.597 4.290 1.00 0.00 C ATOM 316 CG ASN A 24 -11.940 -1.474 3.844 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.049 -1.389 4.371 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.678 -2.322 2.863 1.00 0.00 N ATOM 0 H ASN A 24 -10.987 0.819 2.002 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.855 1.218 4.808 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.898 -0.858 3.723 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.572 -0.796 5.339 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.411 -2.940 2.514 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.743 -2.358 2.456 1.00 0.00 H new ATOM 325 N LYS A 25 -9.579 1.917 5.698 1.00 0.00 N ATOM 326 CA LYS A 25 -8.422 2.639 6.164 1.00 0.00 C ATOM 327 C LYS A 25 -7.283 1.662 6.449 1.00 0.00 C ATOM 328 O LYS A 25 -7.452 0.743 7.249 1.00 0.00 O ATOM 329 CB LYS A 25 -8.802 3.356 7.449 1.00 0.00 C ATOM 330 CG LYS A 25 -9.981 4.303 7.308 1.00 0.00 C ATOM 331 CD LYS A 25 -9.655 5.462 6.385 1.00 0.00 C ATOM 332 CE LYS A 25 -10.773 6.493 6.361 1.00 0.00 C ATOM 333 NZ LYS A 25 -12.068 5.914 5.903 1.00 0.00 N ATOM 0 H LYS A 25 -10.193 1.598 6.448 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.094 3.352 5.408 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.036 2.613 8.211 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.939 3.918 7.807 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.842 3.759 6.920 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.261 4.686 8.289 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.729 5.937 6.710 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.484 5.087 5.376 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.898 6.913 7.359 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.492 7.315 5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.768 6.675 5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.930 5.432 4.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.411 5.230 6.608 1.00 0.00 H new ATOM 347 N TYR A 26 -6.132 1.836 5.801 1.00 0.00 N ATOM 348 CA TYR A 26 -5.016 0.937 6.016 1.00 0.00 C ATOM 349 C TYR A 26 -3.850 1.658 6.648 1.00 0.00 C ATOM 350 O TYR A 26 -3.205 2.504 6.035 1.00 0.00 O ATOM 351 CB TYR A 26 -4.586 0.296 4.709 1.00 0.00 C ATOM 352 CG TYR A 26 -5.688 -0.467 4.040 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.693 0.189 3.358 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.733 -1.840 4.107 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.714 -0.507 2.763 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.749 -2.549 3.507 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.739 -1.878 2.835 1.00 0.00 C ATOM 358 OH TYR A 26 -8.768 -2.575 2.251 1.00 0.00 O ATOM 0 H TYR A 26 -5.956 2.585 5.131 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.346 0.155 6.700 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.225 1.071 4.032 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.749 -0.376 4.899 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.675 1.267 3.292 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.958 -2.371 4.640 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.496 0.022 2.239 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.767 -3.627 3.565 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.634 -3.535 2.393 1.00 0.00 H new ATOM 368 N GLU A 27 -3.593 1.306 7.883 1.00 0.00 N ATOM 369 CA GLU A 27 -2.513 1.897 8.648 1.00 0.00 C ATOM 370 C GLU A 27 -1.234 1.095 8.488 1.00 0.00 C ATOM 371 O GLU A 27 -0.162 1.516 8.917 1.00 0.00 O ATOM 372 CB GLU A 27 -2.924 1.957 10.104 1.00 0.00 C ATOM 373 CG GLU A 27 -4.288 2.596 10.318 1.00 0.00 C ATOM 374 CD GLU A 27 -4.689 2.649 11.771 1.00 0.00 C ATOM 375 OE1 GLU A 27 -3.878 2.244 12.625 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.812 3.100 12.057 1.00 0.00 O ATOM 0 H GLU A 27 -4.126 0.600 8.391 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.317 2.904 8.279 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.935 0.947 10.513 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.176 2.519 10.663 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.278 3.607 9.912 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.038 2.036 9.759 1.00 0.00 H new ATOM 383 N SER A 28 -1.369 -0.060 7.867 1.00 0.00 N ATOM 384 CA SER A 28 -0.265 -0.945 7.616 1.00 0.00 C ATOM 385 C SER A 28 -0.411 -1.514 6.217 1.00 0.00 C ATOM 386 O SER A 28 -1.226 -1.025 5.431 1.00 0.00 O ATOM 387 CB SER A 28 -0.258 -2.057 8.653 1.00 0.00 C ATOM 388 OG SER A 28 -1.567 -2.556 8.887 1.00 0.00 O ATOM 0 H SER A 28 -2.263 -0.408 7.521 1.00 0.00 H new ATOM 0 HA SER A 28 0.680 -0.406 7.688 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.387 -2.868 8.315 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.163 -1.683 9.586 1.00 0.00 H new ATOM 0 HG SER A 28 -1.530 -3.271 9.557 1.00 0.00 H new ATOM 394 N CYS A 29 0.347 -2.549 5.897 1.00 0.00 N ATOM 395 CA CYS A 29 0.242 -3.153 4.586 1.00 0.00 C ATOM 396 C CYS A 29 -1.066 -3.912 4.453 1.00 0.00 C ATOM 397 O CYS A 29 -1.766 -4.163 5.436 1.00 0.00 O ATOM 398 CB CYS A 29 1.413 -4.086 4.312 1.00 0.00 C ATOM 399 SG CYS A 29 3.029 -3.242 4.265 1.00 0.00 S ATOM 0 H CYS A 29 1.031 -2.981 6.518 1.00 0.00 H new ATOM 0 HA CYS A 29 0.265 -2.350 3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.439 -4.858 5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.249 -4.590 3.360 1.00 0.00 H new ATOM 404 N THR A 30 -1.386 -4.278 3.233 1.00 0.00 N ATOM 405 CA THR A 30 -2.607 -5.011 2.951 1.00 0.00 C ATOM 406 C THR A 30 -2.374 -5.961 1.791 1.00 0.00 C ATOM 407 O THR A 30 -1.341 -5.910 1.132 1.00 0.00 O ATOM 408 CB THR A 30 -3.756 -4.050 2.586 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.967 -4.767 2.423 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.503 -3.281 1.305 1.00 0.00 C ATOM 0 H THR A 30 -0.815 -4.080 2.411 1.00 0.00 H new ATOM 0 HA THR A 30 -2.884 -5.568 3.846 1.00 0.00 H new ATOM 0 HB THR A 30 -3.822 -3.341 3.411 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.722 -4.143 2.447 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.348 -2.622 1.103 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.596 -2.686 1.411 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.383 -3.981 0.478 1.00 0.00 H new ATOM 418 N SER A 31 -3.359 -6.785 1.522 1.00 0.00 N ATOM 419 CA SER A 31 -3.311 -7.711 0.414 1.00 0.00 C ATOM 420 C SER A 31 -4.573 -7.499 -0.413 1.00 0.00 C ATOM 421 O SER A 31 -4.997 -8.354 -1.192 1.00 0.00 O ATOM 422 CB SER A 31 -3.192 -9.142 0.938 1.00 0.00 C ATOM 423 OG SER A 31 -4.176 -9.404 1.926 1.00 0.00 O ATOM 0 H SER A 31 -4.220 -6.833 2.067 1.00 0.00 H new ATOM 0 HA SER A 31 -2.439 -7.537 -0.217 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.303 -9.846 0.113 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.199 -9.298 1.358 1.00 0.00 H new ATOM 0 HG SER A 31 -4.082 -10.326 2.245 1.00 0.00 H new ATOM 429 N ALA A 32 -5.162 -6.321 -0.194 1.00 0.00 N ATOM 430 CA ALA A 32 -6.390 -5.891 -0.848 1.00 0.00 C ATOM 431 C ALA A 32 -6.235 -5.776 -2.350 1.00 0.00 C ATOM 432 O ALA A 32 -5.221 -5.298 -2.851 1.00 0.00 O ATOM 433 CB ALA A 32 -6.828 -4.551 -0.267 1.00 0.00 C ATOM 0 H ALA A 32 -4.788 -5.630 0.456 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.149 -6.651 -0.662 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.747 -4.226 -0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.003 -4.658 0.803 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.047 -3.809 -0.434 1.00 0.00 H new ATOM 439 N GLY A 33 -7.262 -6.210 -3.059 1.00 0.00 N ATOM 440 CA GLY A 33 -7.250 -6.147 -4.501 1.00 0.00 C ATOM 441 C GLY A 33 -6.325 -7.167 -5.131 1.00 0.00 C ATOM 442 O GLY A 33 -6.212 -7.223 -6.356 1.00 0.00 O ATOM 0 H GLY A 33 -8.111 -6.608 -2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.262 -6.303 -4.874 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.946 -5.148 -4.813 1.00 0.00 H new ATOM 446 N ARG A 34 -5.647 -7.963 -4.308 1.00 0.00 N ATOM 447 CA ARG A 34 -4.727 -8.955 -4.829 1.00 0.00 C ATOM 448 C ARG A 34 -5.298 -10.362 -4.727 1.00 0.00 C ATOM 449 O ARG A 34 -5.961 -10.712 -3.748 1.00 0.00 O ATOM 450 CB ARG A 34 -3.394 -8.890 -4.093 1.00 0.00 C ATOM 451 CG ARG A 34 -2.796 -7.495 -4.035 1.00 0.00 C ATOM 452 CD ARG A 34 -1.276 -7.559 -4.119 1.00 0.00 C ATOM 453 NE ARG A 34 -0.839 -8.265 -5.322 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.864 -7.740 -6.550 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.261 -6.484 -6.736 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.483 -8.473 -7.589 1.00 0.00 N ATOM 0 H ARG A 34 -5.719 -7.937 -3.291 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.570 -8.726 -5.883 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.532 -9.259 -3.077 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.686 -9.559 -4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.186 -6.892 -4.855 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.094 -7.004 -3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.867 -6.549 -4.119 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.882 -8.062 -3.236 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.493 -9.219 -5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.548 -5.917 -5.939 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.278 -6.088 -7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.172 -9.434 -7.448 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.501 -8.075 -8.528 1.00 0.00 H new ATOM 500 N LYS A 38 1.018 -11.497 -2.367 1.00 0.00 N ATOM 501 CA LYS A 38 2.011 -10.481 -2.053 1.00 0.00 C ATOM 502 C LYS A 38 1.340 -9.278 -1.423 1.00 0.00 C ATOM 503 O LYS A 38 0.575 -8.585 -2.088 1.00 0.00 O ATOM 504 CB LYS A 38 2.715 -10.011 -3.319 1.00 0.00 C ATOM 505 CG LYS A 38 2.862 -11.077 -4.378 1.00 0.00 C ATOM 506 CD LYS A 38 3.820 -12.173 -3.940 1.00 0.00 C ATOM 507 CE LYS A 38 4.052 -13.189 -5.050 1.00 0.00 C ATOM 508 NZ LYS A 38 5.097 -14.190 -4.695 1.00 0.00 N ATOM 0 HA LYS A 38 2.733 -10.922 -1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.161 -9.172 -3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.705 -9.639 -3.054 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.886 -11.511 -4.596 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.223 -10.625 -5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.772 -11.730 -3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.419 -12.678 -3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.117 -13.705 -5.267 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.347 -12.667 -5.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.218 -14.859 -5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.997 -13.702 -4.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.806 -14.708 -3.842 1.00 0.00 H new ATOM 522 N MET A 39 1.625 -9.001 -0.163 1.00 0.00 N ATOM 523 CA MET A 39 1.028 -7.849 0.477 1.00 0.00 C ATOM 524 C MET A 39 1.694 -6.587 -0.056 1.00 0.00 C ATOM 525 O MET A 39 2.854 -6.619 -0.453 1.00 0.00 O ATOM 526 CB MET A 39 1.152 -7.925 2.001 1.00 0.00 C ATOM 527 CG MET A 39 0.635 -9.222 2.613 1.00 0.00 C ATOM 528 SD MET A 39 1.802 -10.587 2.447 1.00 0.00 S ATOM 529 CE MET A 39 0.894 -11.917 3.229 1.00 0.00 C ATOM 0 H MET A 39 2.254 -9.548 0.425 1.00 0.00 H new ATOM 0 HA MET A 39 -0.037 -7.829 0.245 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.200 -7.801 2.274 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.607 -7.089 2.439 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.421 -9.060 3.669 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.306 -9.494 2.135 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.490 -12.829 3.203 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.681 -11.652 4.265 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.043 -12.080 2.696 1.00 0.00 H new ATOM 539 N TRP A 40 0.951 -5.493 -0.094 1.00 0.00 N ATOM 540 CA TRP A 40 1.467 -4.232 -0.613 1.00 0.00 C ATOM 541 C TRP A 40 1.049 -3.050 0.272 1.00 0.00 C ATOM 542 O TRP A 40 0.625 -3.228 1.413 1.00 0.00 O ATOM 543 CB TRP A 40 0.947 -4.013 -2.038 1.00 0.00 C ATOM 544 CG TRP A 40 -0.548 -4.010 -2.109 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.396 -5.069 -1.932 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.378 -2.872 -2.327 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.696 -4.653 -2.049 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.709 -3.309 -2.285 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.122 -1.523 -2.557 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.780 -2.442 -2.462 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.184 -0.664 -2.730 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.495 -1.125 -2.678 1.00 0.00 C ATOM 0 H TRP A 40 -0.016 -5.451 0.229 1.00 0.00 H new ATOM 0 HA TRP A 40 2.556 -4.286 -0.616 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.327 -3.065 -2.418 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.337 -4.797 -2.688 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.086 -6.084 -1.730 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.519 -5.250 -1.972 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.107 -1.156 -2.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.800 -2.797 -2.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.996 0.384 -2.909 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.306 -0.425 -2.812 1.00 0.00 H new ATOM 563 N CYS A 41 1.175 -1.849 -0.278 1.00 0.00 N ATOM 564 CA CYS A 41 0.825 -0.613 0.409 1.00 0.00 C ATOM 565 C CYS A 41 0.619 0.480 -0.632 1.00 0.00 C ATOM 566 O CYS A 41 1.202 0.419 -1.712 1.00 0.00 O ATOM 567 CB CYS A 41 1.960 -0.188 1.348 1.00 0.00 C ATOM 568 SG CYS A 41 3.467 0.327 0.453 1.00 0.00 S ATOM 0 H CYS A 41 1.527 -1.704 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.083 -0.770 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.617 0.635 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.204 -1.016 2.013 1.00 0.00 H new ATOM 573 N ALA A 42 -0.183 1.487 -0.325 1.00 0.00 N ATOM 574 CA ALA A 42 -0.382 2.572 -1.273 1.00 0.00 C ATOM 575 C ALA A 42 0.661 3.641 -1.036 1.00 0.00 C ATOM 576 O ALA A 42 1.064 3.880 0.102 1.00 0.00 O ATOM 577 CB ALA A 42 -1.775 3.163 -1.173 1.00 0.00 C ATOM 0 H ALA A 42 -0.696 1.576 0.552 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.276 2.168 -2.280 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.881 3.970 -1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.514 2.389 -1.381 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.933 3.555 -0.168 1.00 0.00 H new ATOM 583 N THR A 43 1.113 4.272 -2.100 1.00 0.00 N ATOM 584 CA THR A 43 2.123 5.303 -1.984 1.00 0.00 C ATOM 585 C THR A 43 1.479 6.683 -2.029 1.00 0.00 C ATOM 586 O THR A 43 2.151 7.711 -2.161 1.00 0.00 O ATOM 587 CB THR A 43 3.169 5.097 -3.070 1.00 0.00 C ATOM 588 OG1 THR A 43 2.612 5.258 -4.363 1.00 0.00 O ATOM 589 CG2 THR A 43 3.760 3.707 -2.999 1.00 0.00 C ATOM 0 H THR A 43 0.798 4.090 -3.053 1.00 0.00 H new ATOM 0 HA THR A 43 2.629 5.235 -1.021 1.00 0.00 H new ATOM 0 HB THR A 43 3.941 5.847 -2.900 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.309 5.121 -5.039 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.504 3.587 -3.786 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.233 3.562 -2.028 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.970 2.968 -3.132 1.00 0.00 H new ATOM 597 N THR A 44 0.160 6.679 -1.877 1.00 0.00 N ATOM 598 CA THR A 44 -0.641 7.889 -1.851 1.00 0.00 C ATOM 599 C THR A 44 -1.667 7.767 -0.726 1.00 0.00 C ATOM 600 O THR A 44 -2.118 6.658 -0.424 1.00 0.00 O ATOM 601 CB THR A 44 -1.339 8.103 -3.199 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.074 6.947 -3.579 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.384 8.428 -4.325 1.00 0.00 C ATOM 0 H THR A 44 -0.386 5.824 -1.767 1.00 0.00 H new ATOM 0 HA THR A 44 0.000 8.752 -1.672 1.00 0.00 H new ATOM 0 HB THR A 44 -1.999 8.957 -3.045 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.034 7.140 -3.532 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.945 8.567 -5.249 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.159 9.343 -4.089 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.324 7.608 -4.450 1.00 0.00 H new ATOM 611 N ALA A 45 -2.018 8.893 -0.101 1.00 0.00 N ATOM 612 CA ALA A 45 -2.986 8.895 1.003 1.00 0.00 C ATOM 613 C ALA A 45 -4.271 8.177 0.606 1.00 0.00 C ATOM 614 O ALA A 45 -4.753 7.294 1.316 1.00 0.00 O ATOM 615 CB ALA A 45 -3.278 10.319 1.451 1.00 0.00 C ATOM 0 H ALA A 45 -1.649 9.814 -0.338 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.547 8.353 1.841 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.997 10.303 2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.355 10.791 1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.691 10.885 0.616 1.00 0.00 H new ATOM 621 N ASN A 46 -4.800 8.536 -0.550 1.00 0.00 N ATOM 622 CA ASN A 46 -5.995 7.904 -1.062 1.00 0.00 C ATOM 623 C ASN A 46 -5.630 7.133 -2.316 1.00 0.00 C ATOM 624 O ASN A 46 -5.249 7.719 -3.331 1.00 0.00 O ATOM 625 CB ASN A 46 -7.095 8.933 -1.347 1.00 0.00 C ATOM 626 CG ASN A 46 -8.387 8.278 -1.771 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.458 7.651 -2.821 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.410 8.395 -0.942 1.00 0.00 N ATOM 0 H ASN A 46 -4.416 9.265 -1.151 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.393 7.221 -0.312 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.269 9.534 -0.454 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.760 9.614 -2.129 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.302 7.954 -1.167 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.308 8.927 -0.078 1.00 0.00 H new ATOM 635 N TYR A 47 -5.706 5.817 -2.226 1.00 0.00 N ATOM 636 CA TYR A 47 -5.351 4.955 -3.345 1.00 0.00 C ATOM 637 C TYR A 47 -6.402 4.992 -4.443 1.00 0.00 C ATOM 638 O TYR A 47 -6.059 4.982 -5.614 1.00 0.00 O ATOM 639 CB TYR A 47 -5.160 3.514 -2.885 1.00 0.00 C ATOM 640 CG TYR A 47 -4.612 2.610 -3.962 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.250 2.476 -4.145 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.458 1.892 -4.797 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.746 1.648 -5.122 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.956 1.062 -5.777 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.603 0.944 -5.934 1.00 0.00 C ATOM 646 OH TYR A 47 -3.107 0.118 -6.909 1.00 0.00 O ATOM 0 H TYR A 47 -6.011 5.319 -1.389 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.413 5.336 -3.748 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.484 3.500 -2.030 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.117 3.120 -2.542 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.571 3.029 -3.513 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.527 1.985 -4.677 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.678 1.551 -5.251 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.627 0.509 -6.417 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.132 0.205 -6.947 1.00 0.00 H new ATOM 656 N ASP A 48 -7.678 5.010 -4.066 1.00 0.00 N ATOM 657 CA ASP A 48 -8.772 5.026 -5.046 1.00 0.00 C ATOM 658 C ASP A 48 -8.570 6.074 -6.138 1.00 0.00 C ATOM 659 O ASP A 48 -8.950 5.858 -7.292 1.00 0.00 O ATOM 660 CB ASP A 48 -10.114 5.274 -4.356 1.00 0.00 C ATOM 661 CG ASP A 48 -10.643 4.046 -3.662 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.842 3.024 -4.343 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.877 4.105 -2.439 1.00 0.00 O ATOM 0 H ASP A 48 -7.984 5.014 -3.093 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.771 4.044 -5.519 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.002 6.078 -3.629 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.841 5.612 -5.094 1.00 0.00 H new ATOM 668 N ASP A 49 -8.006 7.214 -5.769 1.00 0.00 N ATOM 669 CA ASP A 49 -7.786 8.301 -6.715 1.00 0.00 C ATOM 670 C ASP A 49 -6.541 8.102 -7.581 1.00 0.00 C ATOM 671 O ASP A 49 -6.643 7.944 -8.797 1.00 0.00 O ATOM 672 CB ASP A 49 -7.669 9.636 -5.971 1.00 0.00 C ATOM 673 CG ASP A 49 -9.011 10.200 -5.566 1.00 0.00 C ATOM 674 OD1 ASP A 49 -9.701 9.572 -4.745 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.379 11.275 -6.076 1.00 0.00 O ATOM 0 H ASP A 49 -7.691 7.412 -4.819 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.650 8.307 -7.379 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.054 9.498 -5.081 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.154 10.357 -6.606 1.00 0.00 H new ATOM 680 N ASP A 50 -5.370 8.179 -6.955 1.00 0.00 N ATOM 681 CA ASP A 50 -4.090 8.076 -7.667 1.00 0.00 C ATOM 682 C ASP A 50 -3.708 6.654 -8.064 1.00 0.00 C ATOM 683 O ASP A 50 -2.923 6.469 -8.996 1.00 0.00 O ATOM 684 CB ASP A 50 -2.962 8.658 -6.811 1.00 0.00 C ATOM 685 CG ASP A 50 -2.987 10.165 -6.735 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.972 10.725 -6.211 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.012 10.790 -7.192 1.00 0.00 O ATOM 0 H ASP A 50 -5.276 8.313 -5.948 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.226 8.643 -8.588 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.032 8.249 -5.803 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.003 8.338 -7.219 1.00 0.00 H new ATOM 692 N ARG A 51 -4.253 5.666 -7.364 1.00 0.00 N ATOM 693 CA ARG A 51 -3.974 4.262 -7.625 1.00 0.00 C ATOM 694 C ARG A 51 -2.493 3.969 -7.825 1.00 0.00 C ATOM 695 O ARG A 51 -2.095 3.298 -8.778 1.00 0.00 O ATOM 696 CB ARG A 51 -4.802 3.794 -8.791 1.00 0.00 C ATOM 697 CG ARG A 51 -6.262 4.067 -8.541 1.00 0.00 C ATOM 698 CD ARG A 51 -7.124 3.016 -9.163 1.00 0.00 C ATOM 699 NE ARG A 51 -7.160 3.151 -10.618 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.844 2.351 -11.424 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.525 1.326 -10.932 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.827 2.572 -12.728 1.00 0.00 N ATOM 0 H ARG A 51 -4.905 5.819 -6.595 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.256 3.698 -6.736 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.481 4.302 -9.700 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.647 2.727 -8.950 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.449 4.106 -7.468 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.526 5.044 -8.946 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.747 2.029 -8.897 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.136 3.089 -8.764 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.624 3.909 -11.040 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.525 1.149 -9.928 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.049 0.714 -11.558 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.291 3.353 -13.106 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.350 1.962 -13.356 1.00 0.00 H new ATOM 716 N LYS A 52 -1.687 4.443 -6.890 1.00 0.00 N ATOM 717 CA LYS A 52 -0.260 4.207 -6.924 1.00 0.00 C ATOM 718 C LYS A 52 0.091 3.305 -5.759 1.00 0.00 C ATOM 719 O LYS A 52 -0.171 3.634 -4.600 1.00 0.00 O ATOM 720 CB LYS A 52 0.507 5.531 -6.893 1.00 0.00 C ATOM 721 CG LYS A 52 0.245 6.382 -8.127 1.00 0.00 C ATOM 722 CD LYS A 52 0.565 7.848 -7.896 1.00 0.00 C ATOM 723 CE LYS A 52 0.182 8.691 -9.105 1.00 0.00 C ATOM 724 NZ LYS A 52 0.233 10.151 -8.812 1.00 0.00 N ATOM 0 H LYS A 52 -2.003 4.997 -6.094 1.00 0.00 H new ATOM 0 HA LYS A 52 0.029 3.713 -7.852 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.224 6.091 -6.002 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.575 5.327 -6.815 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.845 6.008 -8.957 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.801 6.282 -8.419 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.031 8.206 -7.016 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.629 7.963 -7.691 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.855 8.464 -9.932 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.823 8.422 -9.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.183 10.686 -9.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.571 10.412 -8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.123 10.376 -8.322 1.00 0.00 H new ATOM 738 N TRP A 53 0.589 2.128 -6.072 1.00 0.00 N ATOM 739 CA TRP A 53 0.868 1.142 -5.051 1.00 0.00 C ATOM 740 C TRP A 53 2.280 0.588 -5.109 1.00 0.00 C ATOM 741 O TRP A 53 3.016 0.792 -6.073 1.00 0.00 O ATOM 742 CB TRP A 53 -0.128 0.006 -5.207 1.00 0.00 C ATOM 743 CG TRP A 53 0.008 -0.732 -6.490 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.266 -0.307 -7.760 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.481 -2.048 -6.601 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.016 -1.309 -8.655 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.478 -2.399 -7.957 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.904 -2.953 -5.658 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.891 -3.651 -8.394 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.321 -4.201 -6.078 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.312 -4.540 -7.442 1.00 0.00 C ATOM 0 H TRP A 53 0.808 1.831 -7.023 1.00 0.00 H new ATOM 0 HA TRP A 53 0.775 1.635 -4.083 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.002 -0.693 -4.380 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.139 0.407 -5.134 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.647 0.670 -8.020 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.098 -1.254 -9.667 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.910 -2.694 -4.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.880 -3.912 -9.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.658 -4.924 -5.350 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.644 -5.522 -7.745 1.00 0.00 H new ATOM 762 N GLY A 54 2.611 -0.147 -4.058 1.00 0.00 N ATOM 763 CA GLY A 54 3.901 -0.794 -3.925 1.00 0.00 C ATOM 764 C GLY A 54 3.822 -1.932 -2.933 1.00 0.00 C ATOM 765 O GLY A 54 3.207 -1.796 -1.887 1.00 0.00 O ATOM 0 H GLY A 54 1.985 -0.310 -3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.227 -1.171 -4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.646 -0.069 -3.597 1.00 0.00 H new ATOM 769 N PHE A 55 4.445 -3.044 -3.267 1.00 0.00 N ATOM 770 CA PHE A 55 4.472 -4.227 -2.424 1.00 0.00 C ATOM 771 C PHE A 55 5.078 -3.932 -1.056 1.00 0.00 C ATOM 772 O PHE A 55 5.825 -2.969 -0.879 1.00 0.00 O ATOM 773 CB PHE A 55 5.271 -5.331 -3.123 1.00 0.00 C ATOM 774 CG PHE A 55 4.477 -6.155 -4.097 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.099 -6.233 -3.999 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.116 -6.889 -5.088 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.371 -7.020 -4.873 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.393 -7.681 -5.958 1.00 0.00 C ATOM 779 CZ PHE A 55 3.019 -7.744 -5.851 1.00 0.00 C ATOM 0 H PHE A 55 4.955 -3.155 -4.144 1.00 0.00 H new ATOM 0 HA PHE A 55 3.445 -4.554 -2.265 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.110 -4.876 -3.650 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.692 -5.992 -2.366 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.586 -5.673 -3.231 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.191 -6.840 -5.179 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.295 -7.067 -4.789 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.903 -8.250 -6.721 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.451 -8.360 -6.533 1.00 0.00 H new ATOM 789 N CYS A 56 4.745 -4.781 -0.103 1.00 0.00 N ATOM 790 CA CYS A 56 5.227 -4.659 1.263 1.00 0.00 C ATOM 791 C CYS A 56 6.527 -5.446 1.422 1.00 0.00 C ATOM 792 O CYS A 56 6.711 -6.465 0.757 1.00 0.00 O ATOM 793 CB CYS A 56 4.161 -5.212 2.226 1.00 0.00 C ATOM 794 SG CYS A 56 4.371 -4.740 3.975 1.00 0.00 S ATOM 0 H CYS A 56 4.129 -5.580 -0.254 1.00 0.00 H new ATOM 0 HA CYS A 56 5.417 -3.611 1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.181 -4.873 1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.163 -6.300 2.158 1.00 0.00 H new