USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -138:sc= 0.748 (180deg=0.179) USER MOD Single : A 5 HIS : no HD1:sc= -1.11 K(o=-1.1,f=-0.29) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -1.29 K(o=-1.3,f=0.53) USER MOD Single : A 12 GLN : amide:sc= -3.92! C(o=-3.9!,f=-12!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0394 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.4! C(o=-2.4!,f=-3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -170:sc= -0.701 USER MOD Single : A 40 MET CE :methyl -164:sc= -0.189 (180deg=-0.852) USER MOD Single : A 41 ASN : amide:sc= -0.0601 X(o=-0.06,f=-0.38) USER MOD Single : A 44 SER OG : rot -170:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.458 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.663 -3.548 3.454 1.00 0.00 N ATOM 2 CA CYS A 1 -11.203 -3.322 3.286 1.00 0.00 C ATOM 3 C CYS A 1 -10.857 -2.995 1.838 1.00 0.00 C ATOM 4 O CYS A 1 -11.739 -2.888 0.986 1.00 0.00 O ATOM 5 CB CYS A 1 -10.454 -4.578 3.738 1.00 0.00 C ATOM 6 SG CYS A 1 -11.208 -6.140 3.185 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.987 -3.087 4.328 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.172 -3.147 2.641 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.852 -4.569 3.511 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.904 -2.469 3.895 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.431 -4.530 3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.397 -4.581 4.827 1.00 0.00 H new ATOM 11 N VAL A 2 -9.565 -2.838 1.566 1.00 0.00 N ATOM 12 CA VAL A 2 -9.096 -2.521 0.219 1.00 0.00 C ATOM 13 C VAL A 2 -8.655 -3.774 -0.516 1.00 0.00 C ATOM 14 O VAL A 2 -8.414 -4.814 0.094 1.00 0.00 O ATOM 15 CB VAL A 2 -7.929 -1.513 0.243 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.730 -0.892 -1.131 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.166 -0.434 1.292 1.00 0.00 C ATOM 0 H VAL A 2 -8.823 -2.925 2.260 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.938 -2.070 -0.307 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.020 -2.052 0.511 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.902 -0.184 -1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.505 -1.675 -1.855 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.640 -0.372 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.330 0.265 1.290 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.087 0.101 1.062 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.251 -0.895 2.276 1.00 0.00 H new ATOM 27 N ARG A 3 -8.557 -3.671 -1.834 1.00 0.00 N ATOM 28 CA ARG A 3 -8.153 -4.804 -2.646 1.00 0.00 C ATOM 29 C ARG A 3 -6.638 -4.988 -2.609 1.00 0.00 C ATOM 30 O ARG A 3 -5.950 -4.381 -1.790 1.00 0.00 O ATOM 31 CB ARG A 3 -8.625 -4.623 -4.090 1.00 0.00 C ATOM 32 CG ARG A 3 -10.093 -4.240 -4.208 1.00 0.00 C ATOM 33 CD ARG A 3 -10.779 -5.004 -5.331 1.00 0.00 C ATOM 34 NE ARG A 3 -11.809 -4.203 -5.989 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.555 -3.105 -6.697 1.00 0.00 C ATOM 36 NH1 ARG A 3 -10.308 -2.670 -6.834 1.00 0.00 N ATOM 37 NH2 ARG A 3 -12.550 -2.440 -7.268 1.00 0.00 N ATOM 0 H ARG A 3 -8.751 -2.818 -2.359 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.619 -5.698 -2.232 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.018 -3.854 -4.568 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.455 -5.550 -4.638 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.600 -4.443 -3.265 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.177 -3.169 -4.391 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.036 -5.313 -6.066 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.228 -5.913 -4.930 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.780 -4.503 -5.900 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.540 -3.178 -6.396 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.118 -1.828 -7.378 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.510 -2.770 -7.165 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.356 -1.598 -7.811 1.00 0.00 H new ATOM 51 N LEU A 4 -6.125 -5.834 -3.496 1.00 0.00 N ATOM 52 CA LEU A 4 -4.700 -6.105 -3.565 1.00 0.00 C ATOM 53 C LEU A 4 -3.928 -4.892 -4.072 1.00 0.00 C ATOM 54 O LEU A 4 -2.735 -4.749 -3.805 1.00 0.00 O ATOM 55 CB LEU A 4 -4.448 -7.298 -4.480 1.00 0.00 C ATOM 56 CG LEU A 4 -3.097 -7.970 -4.284 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.193 -9.075 -3.242 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.574 -8.518 -5.603 1.00 0.00 C ATOM 0 H LEU A 4 -6.682 -6.345 -4.180 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.348 -6.332 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.234 -8.036 -4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.529 -6.969 -5.516 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.392 -7.221 -3.923 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.217 -9.543 -3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.517 -8.652 -2.291 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.914 -9.823 -3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.607 -8.994 -5.441 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.278 -9.251 -5.997 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.461 -7.702 -6.317 1.00 0.00 H new ATOM 70 N HIS A 5 -4.614 -4.020 -4.801 1.00 0.00 N ATOM 71 CA HIS A 5 -3.993 -2.824 -5.340 1.00 0.00 C ATOM 72 C HIS A 5 -5.030 -1.734 -5.592 1.00 0.00 C ATOM 73 O HIS A 5 -5.293 -1.362 -6.736 1.00 0.00 O ATOM 74 CB HIS A 5 -3.228 -3.139 -6.632 1.00 0.00 C ATOM 75 CG HIS A 5 -3.701 -4.374 -7.335 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.846 -5.261 -7.957 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.949 -4.871 -7.511 1.00 0.00 C ATOM 78 CE1 HIS A 5 -3.549 -6.249 -8.485 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.826 -6.037 -8.228 1.00 0.00 N ATOM 0 H HIS A 5 -5.602 -4.122 -5.031 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.283 -2.457 -4.599 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.317 -2.291 -7.311 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.169 -3.250 -6.397 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.869 -4.433 -7.154 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -3.146 -7.087 -9.034 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.597 -6.641 -8.515 1.00 0.00 H new ATOM 88 N GLU A 6 -5.613 -1.226 -4.511 1.00 0.00 N ATOM 89 CA GLU A 6 -6.619 -0.175 -4.607 1.00 0.00 C ATOM 90 C GLU A 6 -6.420 0.864 -3.505 1.00 0.00 C ATOM 91 O GLU A 6 -5.764 0.596 -2.498 1.00 0.00 O ATOM 92 CB GLU A 6 -8.024 -0.774 -4.518 1.00 0.00 C ATOM 93 CG GLU A 6 -9.136 0.248 -4.685 1.00 0.00 C ATOM 94 CD GLU A 6 -9.066 0.972 -6.017 1.00 0.00 C ATOM 95 OE1 GLU A 6 -9.105 0.292 -7.064 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.972 2.218 -6.012 1.00 0.00 O ATOM 0 H GLU A 6 -5.406 -1.525 -3.558 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.507 0.319 -5.572 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.131 -1.542 -5.284 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.138 -1.268 -3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -10.101 -0.252 -4.597 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.080 0.976 -3.876 1.00 0.00 H new ATOM 103 N SER A 7 -6.988 2.049 -3.705 1.00 0.00 N ATOM 104 CA SER A 7 -6.870 3.130 -2.731 1.00 0.00 C ATOM 105 C SER A 7 -7.783 2.892 -1.532 1.00 0.00 C ATOM 106 O SER A 7 -8.826 2.251 -1.651 1.00 0.00 O ATOM 107 CB SER A 7 -7.206 4.471 -3.385 1.00 0.00 C ATOM 108 OG SER A 7 -8.607 4.658 -3.472 1.00 0.00 O ATOM 0 H SER A 7 -7.535 2.286 -4.533 1.00 0.00 H new ATOM 0 HA SER A 7 -5.839 3.153 -2.377 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.763 5.282 -2.807 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.768 4.513 -4.382 1.00 0.00 H new ATOM 0 HG SER A 7 -8.796 5.523 -3.892 1.00 0.00 H new ATOM 114 N CYS A 8 -7.384 3.420 -0.377 1.00 0.00 N ATOM 115 CA CYS A 8 -8.167 3.270 0.846 1.00 0.00 C ATOM 116 C CYS A 8 -8.774 4.605 1.283 1.00 0.00 C ATOM 117 O CYS A 8 -9.636 4.640 2.161 1.00 0.00 O ATOM 118 CB CYS A 8 -7.297 2.698 1.968 1.00 0.00 C ATOM 119 SG CYS A 8 -6.028 3.849 2.593 1.00 0.00 S ATOM 0 H CYS A 8 -6.523 3.955 -0.263 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.982 2.577 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.941 2.401 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.805 1.795 1.606 1.00 0.00 H new ATOM 124 N LEU A 9 -8.315 5.696 0.659 1.00 0.00 N ATOM 125 CA LEU A 9 -8.790 7.054 0.960 1.00 0.00 C ATOM 126 C LEU A 9 -9.344 7.181 2.380 1.00 0.00 C ATOM 127 O LEU A 9 -10.509 6.874 2.632 1.00 0.00 O ATOM 128 CB LEU A 9 -9.862 7.468 -0.048 1.00 0.00 C ATOM 129 CG LEU A 9 -9.863 8.952 -0.417 1.00 0.00 C ATOM 130 CD1 LEU A 9 -8.585 9.322 -1.152 1.00 0.00 C ATOM 131 CD2 LEU A 9 -11.083 9.291 -1.260 1.00 0.00 C ATOM 0 H LEU A 9 -7.603 5.663 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.928 7.717 0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.729 6.883 -0.958 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -10.840 7.209 0.358 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.909 9.535 0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.605 10.382 -1.406 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.726 9.118 -0.513 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.506 8.732 -2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.067 10.351 -1.513 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -11.069 8.699 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.989 9.066 -0.696 1.00 0.00 H new ATOM 143 N GLY A 10 -8.500 7.641 3.297 1.00 0.00 N ATOM 144 CA GLY A 10 -8.921 7.806 4.677 1.00 0.00 C ATOM 145 C GLY A 10 -7.982 7.127 5.655 1.00 0.00 C ATOM 146 O GLY A 10 -7.916 7.506 6.825 1.00 0.00 O ATOM 0 H GLY A 10 -7.532 7.903 3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.978 8.869 4.911 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.924 7.398 4.799 1.00 0.00 H new ATOM 150 N GLN A 11 -7.257 6.119 5.177 1.00 0.00 N ATOM 151 CA GLN A 11 -6.317 5.379 6.014 1.00 0.00 C ATOM 152 C GLN A 11 -7.040 4.525 7.059 1.00 0.00 C ATOM 153 O GLN A 11 -6.401 3.872 7.884 1.00 0.00 O ATOM 154 CB GLN A 11 -5.351 6.341 6.708 1.00 0.00 C ATOM 155 CG GLN A 11 -3.911 5.855 6.723 1.00 0.00 C ATOM 156 CD GLN A 11 -2.989 6.732 5.898 1.00 0.00 C ATOM 157 OE1 GLN A 11 -2.173 6.237 5.120 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.112 8.043 6.067 1.00 0.00 N ATOM 0 H GLN A 11 -7.303 5.795 4.211 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.756 4.710 5.362 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.394 7.308 6.208 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.683 6.498 7.734 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.553 5.825 7.752 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.872 4.834 6.342 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.802 8.410 6.723 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.517 8.683 5.541 1.00 0.00 H new ATOM 167 N GLN A 12 -8.370 4.520 7.016 1.00 0.00 N ATOM 168 CA GLN A 12 -9.162 3.733 7.957 1.00 0.00 C ATOM 169 C GLN A 12 -9.540 2.381 7.355 1.00 0.00 C ATOM 170 O GLN A 12 -9.926 1.459 8.072 1.00 0.00 O ATOM 171 CB GLN A 12 -10.429 4.486 8.391 1.00 0.00 C ATOM 172 CG GLN A 12 -10.853 5.605 7.449 1.00 0.00 C ATOM 173 CD GLN A 12 -11.299 5.091 6.094 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.477 4.809 5.223 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.608 4.969 5.910 1.00 0.00 N ATOM 0 H GLN A 12 -8.921 5.051 6.341 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.544 3.565 8.839 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.248 3.772 8.479 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.265 4.906 9.383 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.666 6.169 7.905 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.021 6.296 7.315 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.254 5.215 6.661 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.968 4.630 5.018 1.00 0.00 H new ATOM 184 N VAL A 13 -9.434 2.273 6.032 1.00 0.00 N ATOM 185 CA VAL A 13 -9.770 1.038 5.335 1.00 0.00 C ATOM 186 C VAL A 13 -8.514 0.235 4.997 1.00 0.00 C ATOM 187 O VAL A 13 -7.861 0.490 3.986 1.00 0.00 O ATOM 188 CB VAL A 13 -10.543 1.326 4.032 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.996 0.031 3.375 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.732 2.235 4.307 1.00 0.00 C ATOM 0 H VAL A 13 -9.118 3.028 5.423 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.400 0.456 6.007 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.872 1.838 3.342 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.539 0.259 2.458 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.126 -0.581 3.139 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.649 -0.514 4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.266 2.428 3.376 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.403 1.751 5.017 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.380 3.178 4.725 1.00 0.00 H new ATOM 200 N PRO A 14 -8.159 -0.754 5.839 1.00 0.00 N ATOM 201 CA PRO A 14 -6.978 -1.592 5.613 1.00 0.00 C ATOM 202 C PRO A 14 -7.167 -2.547 4.441 1.00 0.00 C ATOM 203 O PRO A 14 -8.291 -2.812 4.021 1.00 0.00 O ATOM 204 CB PRO A 14 -6.835 -2.374 6.917 1.00 0.00 C ATOM 205 CG PRO A 14 -8.212 -2.418 7.484 1.00 0.00 C ATOM 206 CD PRO A 14 -8.878 -1.133 7.071 1.00 0.00 C ATOM 0 HA PRO A 14 -6.100 -0.997 5.362 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.449 -3.377 6.737 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.141 -1.883 7.599 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.761 -3.280 7.106 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.183 -2.510 8.570 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.943 -1.274 6.887 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.786 -0.367 7.841 1.00 0.00 H new ATOM 214 N CYS A 15 -6.059 -3.059 3.918 1.00 0.00 N ATOM 215 CA CYS A 15 -6.103 -3.986 2.793 1.00 0.00 C ATOM 216 C CYS A 15 -6.791 -5.293 3.179 1.00 0.00 C ATOM 217 O CYS A 15 -6.681 -5.754 4.314 1.00 0.00 O ATOM 218 CB CYS A 15 -4.692 -4.271 2.279 1.00 0.00 C ATOM 219 SG CYS A 15 -4.652 -5.151 0.683 1.00 0.00 S ATOM 0 H CYS A 15 -5.119 -2.848 4.255 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.683 -3.516 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.156 -3.328 2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.157 -4.862 3.022 1.00 0.00 H new ATOM 224 N CYS A 16 -7.498 -5.885 2.220 1.00 0.00 N ATOM 225 CA CYS A 16 -8.206 -7.140 2.442 1.00 0.00 C ATOM 226 C CYS A 16 -7.237 -8.320 2.561 1.00 0.00 C ATOM 227 O CYS A 16 -7.647 -9.434 2.888 1.00 0.00 O ATOM 228 CB CYS A 16 -9.184 -7.402 1.294 1.00 0.00 C ATOM 229 SG CYS A 16 -10.625 -6.285 1.247 1.00 0.00 S ATOM 0 H CYS A 16 -7.595 -5.512 1.276 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.752 -7.048 3.381 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.645 -7.317 0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.541 -8.429 1.366 1.00 0.00 H new ATOM 234 N ASP A 17 -5.959 -8.079 2.276 1.00 0.00 N ATOM 235 CA ASP A 17 -4.954 -9.137 2.335 1.00 0.00 C ATOM 236 C ASP A 17 -4.253 -9.180 3.694 1.00 0.00 C ATOM 237 O ASP A 17 -3.905 -8.142 4.263 1.00 0.00 O ATOM 238 CB ASP A 17 -3.920 -8.940 1.227 1.00 0.00 C ATOM 239 CG ASP A 17 -3.465 -10.253 0.619 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.334 -11.080 0.277 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.238 -10.453 0.489 1.00 0.00 O ATOM 0 H ASP A 17 -5.597 -7.165 2.003 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.468 -10.087 2.193 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.344 -8.309 0.446 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.056 -8.411 1.630 1.00 0.00 H new ATOM 246 N PRO A 18 -4.020 -10.393 4.230 1.00 0.00 N ATOM 247 CA PRO A 18 -3.343 -10.569 5.516 1.00 0.00 C ATOM 248 C PRO A 18 -1.982 -9.887 5.533 1.00 0.00 C ATOM 249 O PRO A 18 -1.222 -9.974 4.569 1.00 0.00 O ATOM 250 CB PRO A 18 -3.189 -12.090 5.653 1.00 0.00 C ATOM 251 CG PRO A 18 -3.434 -12.638 4.288 1.00 0.00 C ATOM 252 CD PRO A 18 -4.379 -11.682 3.621 1.00 0.00 C ATOM 0 HA PRO A 18 -3.904 -10.123 6.337 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.193 -12.353 6.009 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.902 -12.494 6.372 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.503 -12.720 3.728 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.864 -13.638 4.341 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.246 -11.670 2.539 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.420 -11.943 3.811 1.00 0.00 H new ATOM 260 N CYS A 19 -1.685 -9.198 6.628 1.00 0.00 N ATOM 261 CA CYS A 19 -0.419 -8.487 6.767 1.00 0.00 C ATOM 262 C CYS A 19 -0.314 -7.339 5.761 1.00 0.00 C ATOM 263 O CYS A 19 0.752 -6.747 5.594 1.00 0.00 O ATOM 264 CB CYS A 19 0.760 -9.450 6.588 1.00 0.00 C ATOM 265 SG CYS A 19 2.387 -8.703 6.936 1.00 0.00 S ATOM 0 H CYS A 19 -2.304 -9.116 7.434 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.384 -8.065 7.771 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.618 -10.308 7.245 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.756 -9.827 5.565 1.00 0.00 H new ATOM 270 N ALA A 20 -1.425 -7.017 5.093 1.00 0.00 N ATOM 271 CA ALA A 20 -1.431 -5.933 4.119 1.00 0.00 C ATOM 272 C ALA A 20 -2.147 -4.710 4.679 1.00 0.00 C ATOM 273 O ALA A 20 -3.261 -4.811 5.192 1.00 0.00 O ATOM 274 CB ALA A 20 -2.082 -6.388 2.822 1.00 0.00 C ATOM 0 H ALA A 20 -2.322 -7.489 5.210 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.398 -5.655 3.908 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.078 -5.567 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.525 -7.230 2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.110 -6.694 3.018 1.00 0.00 H new ATOM 280 N THR A 21 -1.501 -3.553 4.575 1.00 0.00 N ATOM 281 CA THR A 21 -2.077 -2.310 5.075 1.00 0.00 C ATOM 282 C THR A 21 -1.940 -1.198 4.040 1.00 0.00 C ATOM 283 O THR A 21 -1.145 -1.304 3.108 1.00 0.00 O ATOM 284 CB THR A 21 -1.399 -1.896 6.381 1.00 0.00 C ATOM 285 OG1 THR A 21 -2.039 -0.763 6.941 1.00 0.00 O ATOM 286 CG2 THR A 21 0.067 -1.559 6.218 1.00 0.00 C ATOM 0 H THR A 21 -0.580 -3.450 4.150 1.00 0.00 H new ATOM 0 HA THR A 21 -3.137 -2.478 5.266 1.00 0.00 H new ATOM 0 HB THR A 21 -1.484 -2.764 7.035 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.592 -0.515 7.777 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.484 -1.274 7.184 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.600 -2.429 5.835 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.174 -0.731 5.518 1.00 0.00 H new ATOM 294 N CYS A 22 -2.718 -0.135 4.207 1.00 0.00 N ATOM 295 CA CYS A 22 -2.679 0.989 3.279 1.00 0.00 C ATOM 296 C CYS A 22 -1.381 1.776 3.421 1.00 0.00 C ATOM 297 O CYS A 22 -0.825 1.889 4.514 1.00 0.00 O ATOM 298 CB CYS A 22 -3.875 1.912 3.505 1.00 0.00 C ATOM 299 SG CYS A 22 -4.276 2.966 2.073 1.00 0.00 S ATOM 0 H CYS A 22 -3.382 -0.028 4.974 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.727 0.586 2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.747 1.307 3.753 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.673 2.548 4.367 1.00 0.00 H new ATOM 304 N TYR A 23 -0.906 2.316 2.304 1.00 0.00 N ATOM 305 CA TYR A 23 0.326 3.095 2.290 1.00 0.00 C ATOM 306 C TYR A 23 0.219 4.247 1.294 1.00 0.00 C ATOM 307 O TYR A 23 -0.232 4.062 0.162 1.00 0.00 O ATOM 308 CB TYR A 23 1.516 2.192 1.943 1.00 0.00 C ATOM 309 CG TYR A 23 2.737 2.937 1.443 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.372 3.884 2.236 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.252 2.688 0.176 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.486 4.564 1.780 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.366 3.363 -0.286 1.00 0.00 C ATOM 314 CZ TYR A 23 4.978 4.300 0.519 1.00 0.00 C ATOM 315 OH TYR A 23 6.088 4.974 0.063 1.00 0.00 O ATOM 0 H TYR A 23 -1.358 2.228 1.394 1.00 0.00 H new ATOM 0 HA TYR A 23 0.485 3.516 3.283 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.792 1.618 2.827 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.205 1.476 1.182 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.990 4.092 3.224 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.774 1.955 -0.457 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.968 5.298 2.408 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.755 3.158 -1.272 1.00 0.00 H new ATOM 0 HH TYR A 23 6.306 4.671 -0.843 1.00 0.00 H new ATOM 325 N CYS A 24 0.635 5.433 1.727 1.00 0.00 N ATOM 326 CA CYS A 24 0.587 6.619 0.881 1.00 0.00 C ATOM 327 C CYS A 24 1.956 6.914 0.277 1.00 0.00 C ATOM 328 O CYS A 24 2.957 6.986 0.992 1.00 0.00 O ATOM 329 CB CYS A 24 0.104 7.826 1.686 1.00 0.00 C ATOM 330 SG CYS A 24 -1.441 7.535 2.607 1.00 0.00 S ATOM 0 H CYS A 24 1.010 5.598 2.661 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.115 6.426 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.885 8.116 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.043 8.667 1.008 1.00 0.00 H new ATOM 335 N ARG A 25 1.995 7.088 -1.040 1.00 0.00 N ATOM 336 CA ARG A 25 3.244 7.380 -1.732 1.00 0.00 C ATOM 337 C ARG A 25 3.709 8.809 -1.461 1.00 0.00 C ATOM 338 O ARG A 25 4.834 9.181 -1.794 1.00 0.00 O ATOM 339 CB ARG A 25 3.088 7.149 -3.231 1.00 0.00 C ATOM 340 CG ARG A 25 4.018 6.083 -3.784 1.00 0.00 C ATOM 341 CD ARG A 25 4.153 6.186 -5.297 1.00 0.00 C ATOM 342 NE ARG A 25 5.550 6.249 -5.719 1.00 0.00 N ATOM 343 CZ ARG A 25 6.287 7.356 -5.678 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.768 8.493 -5.229 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.549 7.327 -6.086 1.00 0.00 N ATOM 0 H ARG A 25 1.178 7.032 -1.648 1.00 0.00 H new ATOM 0 HA ARG A 25 4.005 6.701 -1.347 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.057 6.864 -3.440 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.272 8.087 -3.755 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.001 6.182 -3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.639 5.096 -3.518 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.672 5.326 -5.763 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.628 7.074 -5.648 1.00 0.00 H new ATOM 0 HE ARG A 25 5.986 5.394 -6.065 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.799 8.521 -4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.339 9.338 -5.200 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.954 6.456 -6.431 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.115 8.175 -6.055 1.00 0.00 H new ATOM 359 N PHE A 26 2.835 9.598 -0.854 1.00 0.00 N ATOM 360 CA PHE A 26 3.143 10.981 -0.527 1.00 0.00 C ATOM 361 C PHE A 26 2.454 11.373 0.776 1.00 0.00 C ATOM 362 O PHE A 26 2.160 10.516 1.610 1.00 0.00 O ATOM 363 CB PHE A 26 2.705 11.902 -1.671 1.00 0.00 C ATOM 364 CG PHE A 26 3.753 12.898 -2.080 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.545 13.524 -1.129 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.948 13.209 -3.416 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.510 14.438 -1.503 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.911 14.124 -3.797 1.00 0.00 C ATOM 369 CZ PHE A 26 5.694 14.739 -2.838 1.00 0.00 C ATOM 0 H PHE A 26 1.900 9.300 -0.576 1.00 0.00 H new ATOM 0 HA PHE A 26 4.220 11.087 -0.394 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.439 11.293 -2.535 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.805 12.438 -1.370 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.405 13.294 -0.083 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.340 12.730 -4.169 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.120 14.917 -0.752 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.052 14.358 -4.842 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.448 15.454 -3.132 1.00 0.00 H new ATOM 379 N PHE A 27 2.190 12.662 0.953 1.00 0.00 N ATOM 380 CA PHE A 27 1.534 13.151 2.144 1.00 0.00 C ATOM 381 C PHE A 27 0.200 12.437 2.349 1.00 0.00 C ATOM 382 O PHE A 27 0.047 11.635 3.272 1.00 0.00 O ATOM 383 CB PHE A 27 1.316 14.664 2.041 1.00 0.00 C ATOM 384 CG PHE A 27 1.853 15.300 0.787 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.101 15.314 -0.376 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.110 15.883 0.774 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.590 15.896 -1.529 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.606 16.467 -0.376 1.00 0.00 C ATOM 389 CZ PHE A 27 2.845 16.474 -1.529 1.00 0.00 C ATOM 0 H PHE A 27 2.426 13.388 0.276 1.00 0.00 H new ATOM 0 HA PHE A 27 2.172 12.945 3.004 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.247 14.867 2.104 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.783 15.143 2.902 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.119 14.864 -0.381 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.709 15.881 1.673 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.993 15.899 -2.429 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.588 16.917 -0.373 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.230 16.930 -2.429 1.00 0.00 H new ATOM 399 N ASN A 28 -0.759 12.729 1.476 1.00 0.00 N ATOM 400 CA ASN A 28 -2.077 12.111 1.551 1.00 0.00 C ATOM 401 C ASN A 28 -2.752 12.107 0.182 1.00 0.00 C ATOM 402 O ASN A 28 -3.606 12.946 -0.099 1.00 0.00 O ATOM 403 CB ASN A 28 -2.956 12.848 2.559 1.00 0.00 C ATOM 404 CG ASN A 28 -2.262 13.057 3.891 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.049 12.111 4.650 1.00 0.00 O ATOM 406 ND2 ASN A 28 -1.907 14.304 4.183 1.00 0.00 N ATOM 0 H ASN A 28 -0.647 13.391 0.708 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.947 11.080 1.880 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.243 13.815 2.147 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.875 12.283 2.716 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.438 14.507 5.066 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.103 15.058 3.524 1.00 0.00 H new ATOM 413 N ALA A 29 -2.363 11.161 -0.672 1.00 0.00 N ATOM 414 CA ALA A 29 -2.938 11.069 -2.010 1.00 0.00 C ATOM 415 C ALA A 29 -2.880 9.644 -2.553 1.00 0.00 C ATOM 416 O ALA A 29 -3.915 9.009 -2.758 1.00 0.00 O ATOM 417 CB ALA A 29 -2.223 12.022 -2.955 1.00 0.00 C ATOM 0 H ALA A 29 -1.658 10.454 -0.462 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.988 11.353 -1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.661 11.944 -3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.329 13.044 -2.591 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.166 11.762 -3.003 1.00 0.00 H new ATOM 423 N PHE A 30 -1.670 9.150 -2.792 1.00 0.00 N ATOM 424 CA PHE A 30 -1.487 7.802 -3.320 1.00 0.00 C ATOM 425 C PHE A 30 -1.527 6.764 -2.202 1.00 0.00 C ATOM 426 O PHE A 30 -0.565 6.024 -1.993 1.00 0.00 O ATOM 427 CB PHE A 30 -0.162 7.704 -4.079 1.00 0.00 C ATOM 428 CG PHE A 30 -0.231 8.232 -5.483 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.847 9.443 -5.753 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.324 7.517 -6.533 1.00 0.00 C ATOM 431 CE1 PHE A 30 -0.909 9.932 -7.043 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.265 8.000 -7.826 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.354 9.209 -8.082 1.00 0.00 C ATOM 0 H PHE A 30 -0.803 9.661 -2.629 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.307 7.596 -4.007 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.603 8.254 -3.530 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.154 6.661 -4.107 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.284 10.011 -4.945 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.808 6.571 -6.338 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.391 10.878 -7.240 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.702 7.434 -8.635 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.404 9.588 -9.092 1.00 0.00 H new ATOM 443 N CYS A 31 -2.649 6.713 -1.490 1.00 0.00 N ATOM 444 CA CYS A 31 -2.816 5.764 -0.395 1.00 0.00 C ATOM 445 C CYS A 31 -3.561 4.519 -0.863 1.00 0.00 C ATOM 446 O CYS A 31 -4.776 4.550 -1.059 1.00 0.00 O ATOM 447 CB CYS A 31 -3.572 6.419 0.761 1.00 0.00 C ATOM 448 SG CYS A 31 -2.895 8.029 1.278 1.00 0.00 S ATOM 0 H CYS A 31 -3.455 7.317 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.826 5.465 -0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.614 6.552 0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.564 5.743 1.616 1.00 0.00 H new ATOM 453 N TYR A 32 -2.827 3.425 -1.044 1.00 0.00 N ATOM 454 CA TYR A 32 -3.427 2.173 -1.492 1.00 0.00 C ATOM 455 C TYR A 32 -2.896 0.985 -0.698 1.00 0.00 C ATOM 456 O TYR A 32 -2.015 1.134 0.148 1.00 0.00 O ATOM 457 CB TYR A 32 -3.164 1.961 -2.986 1.00 0.00 C ATOM 458 CG TYR A 32 -1.717 2.144 -3.378 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.153 3.412 -3.456 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.913 1.049 -3.673 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.170 3.582 -3.818 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.411 1.212 -4.035 1.00 0.00 C ATOM 463 CZ TYR A 32 0.947 2.481 -4.105 1.00 0.00 C ATOM 464 OH TYR A 32 2.264 2.647 -4.464 1.00 0.00 O ATOM 0 H TYR A 32 -1.820 3.380 -0.888 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.501 2.242 -1.322 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.482 0.956 -3.263 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.777 2.658 -3.557 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.758 4.278 -3.230 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.330 0.054 -3.618 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.593 4.574 -3.876 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.022 0.351 -4.262 1.00 0.00 H new ATOM 0 HH TYR A 32 2.670 1.771 -4.632 1.00 0.00 H new ATOM 474 N CYS A 33 -3.445 -0.194 -0.974 1.00 0.00 N ATOM 475 CA CYS A 33 -3.036 -1.412 -0.284 1.00 0.00 C ATOM 476 C CYS A 33 -1.545 -1.680 -0.469 1.00 0.00 C ATOM 477 O CYS A 33 -0.986 -1.450 -1.541 1.00 0.00 O ATOM 478 CB CYS A 33 -3.851 -2.611 -0.789 1.00 0.00 C ATOM 479 SG CYS A 33 -3.157 -4.239 -0.342 1.00 0.00 S ATOM 0 H CYS A 33 -4.176 -0.331 -1.672 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.227 -1.272 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.863 -2.540 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.930 -2.549 -1.874 1.00 0.00 H new ATOM 484 N ARG A 34 -0.916 -2.179 0.589 1.00 0.00 N ATOM 485 CA ARG A 34 0.505 -2.500 0.567 1.00 0.00 C ATOM 486 C ARG A 34 0.761 -3.802 1.320 1.00 0.00 C ATOM 487 O ARG A 34 0.490 -3.899 2.519 1.00 0.00 O ATOM 488 CB ARG A 34 1.318 -1.365 1.189 1.00 0.00 C ATOM 489 CG ARG A 34 2.796 -1.410 0.835 1.00 0.00 C ATOM 490 CD ARG A 34 3.601 -0.429 1.674 1.00 0.00 C ATOM 491 NE ARG A 34 4.585 -1.106 2.515 1.00 0.00 N ATOM 492 CZ ARG A 34 5.104 -0.577 3.621 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.743 0.637 4.020 1.00 0.00 N ATOM 494 NH2 ARG A 34 5.990 -1.264 4.330 1.00 0.00 N ATOM 0 H ARG A 34 -1.373 -2.371 1.480 1.00 0.00 H new ATOM 0 HA ARG A 34 0.817 -2.624 -0.470 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.904 -0.411 0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.211 -1.405 2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.177 -2.420 0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.925 -1.178 -0.222 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.110 0.277 1.018 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.925 0.151 2.302 1.00 0.00 H new ATOM 0 HE ARG A 34 4.892 -2.039 2.239 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.064 1.171 3.478 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.145 1.036 4.868 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.273 -2.196 4.028 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.389 -0.860 5.178 1.00 0.00 H new ATOM 508 N LYS A 35 1.271 -4.804 0.610 1.00 0.00 N ATOM 509 CA LYS A 35 1.550 -6.106 1.211 1.00 0.00 C ATOM 510 C LYS A 35 2.918 -6.136 1.892 1.00 0.00 C ATOM 511 O LYS A 35 3.475 -7.209 2.122 1.00 0.00 O ATOM 512 CB LYS A 35 1.479 -7.212 0.154 1.00 0.00 C ATOM 513 CG LYS A 35 0.498 -6.927 -0.975 1.00 0.00 C ATOM 514 CD LYS A 35 1.216 -6.513 -2.250 1.00 0.00 C ATOM 515 CE LYS A 35 2.027 -7.661 -2.833 1.00 0.00 C ATOM 516 NZ LYS A 35 2.682 -7.286 -4.116 1.00 0.00 N ATOM 0 H LYS A 35 1.500 -4.740 -0.382 1.00 0.00 H new ATOM 0 HA LYS A 35 0.788 -6.279 1.971 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.472 -7.360 -0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.197 -8.147 0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.104 -7.815 -1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.188 -6.137 -0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.487 -6.172 -2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.875 -5.671 -2.040 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.787 -7.970 -2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.375 -8.519 -2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.224 -8.096 -4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.956 -7.016 -4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.324 -6.484 -3.956 1.00 0.00 H new ATOM 530 N LEU A 36 3.459 -4.964 2.215 1.00 0.00 N ATOM 531 CA LEU A 36 4.755 -4.881 2.865 1.00 0.00 C ATOM 532 C LEU A 36 5.841 -5.495 1.997 1.00 0.00 C ATOM 533 O LEU A 36 5.882 -6.708 1.791 1.00 0.00 O ATOM 534 CB LEU A 36 4.711 -5.566 4.228 1.00 0.00 C ATOM 535 CG LEU A 36 4.269 -4.652 5.367 1.00 0.00 C ATOM 536 CD1 LEU A 36 2.887 -5.044 5.867 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.280 -4.677 6.503 1.00 0.00 C ATOM 0 H LEU A 36 3.017 -4.062 2.036 1.00 0.00 H new ATOM 0 HA LEU A 36 4.994 -3.828 3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.032 -6.417 4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.700 -5.962 4.456 1.00 0.00 H new ATOM 0 HG LEU A 36 4.216 -3.633 4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.592 -4.379 6.679 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.168 -4.962 5.052 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.909 -6.072 6.229 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.944 -4.018 7.304 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.373 -5.694 6.885 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.248 -4.337 6.136 1.00 0.00 H new ATOM 549 N GLY A 37 6.719 -4.641 1.493 1.00 0.00 N ATOM 550 CA GLY A 37 7.804 -5.100 0.646 1.00 0.00 C ATOM 551 C GLY A 37 8.934 -5.739 1.429 1.00 0.00 C ATOM 552 O GLY A 37 10.092 -5.345 1.290 1.00 0.00 O ATOM 0 H GLY A 37 6.700 -3.634 1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.416 -5.820 -0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.195 -4.257 0.076 1.00 0.00 H new ATOM 556 N THR A 38 8.602 -6.731 2.251 1.00 0.00 N ATOM 557 CA THR A 38 9.600 -7.427 3.053 1.00 0.00 C ATOM 558 C THR A 38 10.147 -8.634 2.299 1.00 0.00 C ATOM 559 O THR A 38 9.796 -9.776 2.597 1.00 0.00 O ATOM 560 CB THR A 38 8.998 -7.870 4.387 1.00 0.00 C ATOM 561 OG1 THR A 38 7.614 -8.138 4.248 1.00 0.00 O ATOM 562 CG2 THR A 38 9.158 -6.843 5.487 1.00 0.00 C ATOM 0 H THR A 38 7.648 -7.070 2.378 1.00 0.00 H new ATOM 0 HA THR A 38 10.421 -6.738 3.250 1.00 0.00 H new ATOM 0 HB THR A 38 9.548 -8.768 4.668 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.215 -8.265 5.134 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.709 -7.221 6.406 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.218 -6.650 5.654 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.662 -5.917 5.195 1.00 0.00 H new ATOM 570 N ALA A 39 11.005 -8.375 1.318 1.00 0.00 N ATOM 571 CA ALA A 39 11.596 -9.441 0.518 1.00 0.00 C ATOM 572 C ALA A 39 12.432 -10.386 1.376 1.00 0.00 C ATOM 573 O ALA A 39 12.739 -11.505 0.964 1.00 0.00 O ATOM 574 CB ALA A 39 12.441 -8.854 -0.602 1.00 0.00 C ATOM 0 H ALA A 39 11.307 -7.436 1.058 1.00 0.00 H new ATOM 0 HA ALA A 39 10.783 -10.021 0.082 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.876 -9.661 -1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.815 -8.234 -1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.239 -8.246 -0.175 1.00 0.00 H new ATOM 580 N MET A 40 12.796 -9.932 2.569 1.00 0.00 N ATOM 581 CA MET A 40 13.595 -10.741 3.482 1.00 0.00 C ATOM 582 C MET A 40 12.707 -11.676 4.298 1.00 0.00 C ATOM 583 O MET A 40 13.038 -12.845 4.498 1.00 0.00 O ATOM 584 CB MET A 40 14.406 -9.844 4.418 1.00 0.00 C ATOM 585 CG MET A 40 15.532 -10.573 5.132 1.00 0.00 C ATOM 586 SD MET A 40 16.288 -9.579 6.434 1.00 0.00 S ATOM 587 CE MET A 40 16.462 -8.005 5.600 1.00 0.00 C ATOM 0 H MET A 40 12.551 -9.009 2.927 1.00 0.00 H new ATOM 0 HA MET A 40 14.280 -11.345 2.887 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.825 -9.018 3.844 1.00 0.00 H new ATOM 0 HB3 MET A 40 13.737 -9.409 5.161 1.00 0.00 H new ATOM 0 HG2 MET A 40 15.146 -11.496 5.563 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.295 -10.855 4.406 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.158 -7.375 6.154 1.00 0.00 H new ATOM 0 HE2 MET A 40 16.844 -8.168 4.592 1.00 0.00 H new ATOM 0 HE3 MET A 40 15.491 -7.513 5.545 1.00 0.00 H new ATOM 597 N ASN A 41 11.578 -11.153 4.768 1.00 0.00 N ATOM 598 CA ASN A 41 10.644 -11.942 5.561 1.00 0.00 C ATOM 599 C ASN A 41 9.210 -11.455 5.360 1.00 0.00 C ATOM 600 O ASN A 41 8.629 -10.823 6.241 1.00 0.00 O ATOM 601 CB ASN A 41 11.016 -11.873 7.044 1.00 0.00 C ATOM 602 CG ASN A 41 11.961 -12.985 7.454 1.00 0.00 C ATOM 603 OD1 ASN A 41 11.755 -14.149 7.111 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.004 -12.632 8.195 1.00 0.00 N ATOM 0 H ASN A 41 11.289 -10.187 4.613 1.00 0.00 H new ATOM 0 HA ASN A 41 10.707 -12.977 5.226 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.480 -10.909 7.255 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.109 -11.929 7.646 1.00 0.00 H new ATOM 0 HD21 ASN A 41 13.673 -13.338 8.503 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.136 -11.655 8.457 1.00 0.00 H new ATOM 611 N PRO A 42 8.620 -11.743 4.187 1.00 0.00 N ATOM 612 CA PRO A 42 7.250 -11.332 3.870 1.00 0.00 C ATOM 613 C PRO A 42 6.208 -12.252 4.500 1.00 0.00 C ATOM 614 O PRO A 42 6.494 -13.406 4.814 1.00 0.00 O ATOM 615 CB PRO A 42 7.208 -11.442 2.348 1.00 0.00 C ATOM 616 CG PRO A 42 8.163 -12.540 2.024 1.00 0.00 C ATOM 617 CD PRO A 42 9.241 -12.493 3.076 1.00 0.00 C ATOM 0 HA PRO A 42 7.016 -10.338 4.253 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.203 -11.674 1.995 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.505 -10.506 1.875 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.659 -13.506 2.028 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.586 -12.405 1.029 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.540 -13.494 3.387 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.137 -11.993 2.708 1.00 0.00 H new ATOM 625 N CYS A 43 4.999 -11.729 4.682 1.00 0.00 N ATOM 626 CA CYS A 43 3.917 -12.479 5.263 1.00 0.00 C ATOM 627 C CYS A 43 3.248 -13.359 4.221 1.00 0.00 C ATOM 628 O CYS A 43 3.865 -14.263 3.658 1.00 0.00 O ATOM 629 CB CYS A 43 2.922 -11.497 5.862 1.00 0.00 C ATOM 630 SG CYS A 43 3.657 -10.287 7.009 1.00 0.00 S ATOM 0 H CYS A 43 4.753 -10.772 4.427 1.00 0.00 H new ATOM 0 HA CYS A 43 4.301 -13.137 6.042 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.429 -10.959 5.052 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.150 -12.057 6.390 1.00 0.00 H new ATOM 635 N SER A 44 1.984 -13.086 3.981 1.00 0.00 N ATOM 636 CA SER A 44 1.205 -13.840 3.017 1.00 0.00 C ATOM 637 C SER A 44 1.463 -13.346 1.597 1.00 0.00 C ATOM 638 O SER A 44 0.967 -12.292 1.195 1.00 0.00 O ATOM 639 CB SER A 44 -0.285 -13.741 3.344 1.00 0.00 C ATOM 640 OG SER A 44 -0.619 -14.550 4.458 1.00 0.00 O ATOM 0 H SER A 44 1.467 -12.339 4.445 1.00 0.00 H new ATOM 0 HA SER A 44 1.514 -14.884 3.077 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.546 -12.704 3.553 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.871 -14.049 2.478 1.00 0.00 H new ATOM 0 HG SER A 44 -1.594 -14.594 4.550 1.00 0.00 H new ATOM 646 N ARG A 45 2.238 -14.115 0.839 1.00 0.00 N ATOM 647 CA ARG A 45 2.561 -13.759 -0.536 1.00 0.00 C ATOM 648 C ARG A 45 2.905 -15.003 -1.351 1.00 0.00 C ATOM 649 O ARG A 45 4.059 -15.434 -1.386 1.00 0.00 O ATOM 650 CB ARG A 45 3.728 -12.768 -0.568 1.00 0.00 C ATOM 651 CG ARG A 45 3.381 -11.442 -1.229 1.00 0.00 C ATOM 652 CD ARG A 45 4.408 -11.053 -2.281 1.00 0.00 C ATOM 653 NE ARG A 45 5.711 -10.757 -1.690 1.00 0.00 N ATOM 654 CZ ARG A 45 6.846 -10.711 -2.384 1.00 0.00 C ATOM 655 NH1 ARG A 45 6.843 -10.938 -3.691 1.00 0.00 N ATOM 656 NH2 ARG A 45 7.988 -10.434 -1.769 1.00 0.00 N ATOM 0 H ARG A 45 2.654 -14.991 1.156 1.00 0.00 H new ATOM 0 HA ARG A 45 1.685 -13.287 -0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 45 4.062 -12.580 0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 45 4.565 -13.222 -1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.396 -11.512 -1.690 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.323 -10.661 -0.471 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.513 -11.863 -3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.052 -10.181 -2.830 1.00 0.00 H new ATOM 0 HE ARG A 45 5.753 -10.575 -0.687 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.968 -11.149 -4.170 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.716 -10.901 -4.217 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.996 -10.256 -0.765 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.858 -10.399 -2.300 1.00 0.00 H new ATOM 670 N THR A 46 1.899 -15.574 -2.003 1.00 0.00 N ATOM 671 CA THR A 46 2.095 -16.768 -2.817 1.00 0.00 C ATOM 672 C THR A 46 1.020 -16.877 -3.892 1.00 0.00 C ATOM 673 O THR A 46 1.377 -16.869 -5.089 1.00 0.00 O ATOM 674 CB THR A 46 2.080 -18.018 -1.935 1.00 0.00 C ATOM 675 OG1 THR A 46 2.413 -17.692 -0.597 1.00 0.00 O ATOM 676 CG2 THR A 46 3.043 -19.090 -2.398 1.00 0.00 C ATOM 677 OXT THR A 46 -0.172 -16.972 -3.529 1.00 0.00 O ATOM 0 H THR A 46 0.939 -15.230 -1.984 1.00 0.00 H new ATOM 0 HA THR A 46 3.065 -16.688 -3.307 1.00 0.00 H new ATOM 0 HB THR A 46 1.065 -18.408 -2.006 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.396 -18.504 -0.049 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.982 -19.948 -1.729 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.783 -19.400 -3.410 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.059 -18.695 -2.389 1.00 0.00 H new TER 685 THR A 46