USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 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+ -134:sc= 1.07 (180deg=0.0851) USER MOD Single : A 5 HIS : no HD1:sc= -0.757 K(o=-0.76,f=-0.15) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.82) USER MOD Single : A 12 GLN : amide:sc= -8.96! C(o=-9!,f=-22!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.45 K(o=-0.45,f=-1.2) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.192 USER MOD Single : A 35 LYS NZ :NH3+ -103:sc= 1.18 (180deg=-2.37!) USER MOD Single : A 38 THR OG1 : rot 171:sc= -0.939 USER MOD Single : A 40 MET CE :methyl -151:sc= -0.182 (180deg=-0.78) USER MOD Single : A 41 ASN : amide:sc= -0.294 K(o=-0.29,f=-2.6!) USER MOD Single : A 44 SER OG : rot -140:sc= -0.0565 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.726 -3.631 3.103 1.00 0.00 N ATOM 2 CA CYS A 1 -11.311 -3.175 3.172 1.00 0.00 C ATOM 3 C CYS A 1 -10.813 -2.734 1.797 1.00 0.00 C ATOM 4 O CYS A 1 -11.608 -2.465 0.895 1.00 0.00 O ATOM 5 CB CYS A 1 -10.421 -4.311 3.710 1.00 0.00 C ATOM 6 SG CYS A 1 -11.306 -5.794 4.301 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.265 -3.211 3.887 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.143 -3.334 2.198 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.761 -4.668 3.176 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.258 -2.321 3.847 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.731 -4.612 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.818 -3.919 4.529 1.00 0.00 H new ATOM 11 N VAL A 2 -9.494 -2.666 1.644 1.00 0.00 N ATOM 12 CA VAL A 2 -8.887 -2.267 0.382 1.00 0.00 C ATOM 13 C VAL A 2 -8.548 -3.483 -0.461 1.00 0.00 C ATOM 14 O VAL A 2 -8.532 -4.609 0.036 1.00 0.00 O ATOM 15 CB VAL A 2 -7.610 -1.429 0.600 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.264 -0.642 -0.655 1.00 0.00 C ATOM 17 CG2 VAL A 2 -7.772 -0.495 1.792 1.00 0.00 C ATOM 0 H VAL A 2 -8.824 -2.883 2.382 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.620 -1.652 -0.141 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.788 -2.112 0.814 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.361 -0.058 -0.481 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.096 -1.332 -1.482 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.087 0.028 -0.903 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.859 0.085 1.926 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.609 0.180 1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.964 -1.082 2.690 1.00 0.00 H new ATOM 27 N ARG A 3 -8.292 -3.256 -1.740 1.00 0.00 N ATOM 28 CA ARG A 3 -7.971 -4.344 -2.645 1.00 0.00 C ATOM 29 C ARG A 3 -6.520 -4.785 -2.479 1.00 0.00 C ATOM 30 O ARG A 3 -5.866 -4.443 -1.495 1.00 0.00 O ATOM 31 CB ARG A 3 -8.238 -3.931 -4.093 1.00 0.00 C ATOM 32 CG ARG A 3 -9.563 -3.209 -4.286 1.00 0.00 C ATOM 33 CD ARG A 3 -10.155 -3.490 -5.657 1.00 0.00 C ATOM 34 NE ARG A 3 -11.422 -2.790 -5.860 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.970 -2.581 -7.054 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.368 -3.017 -8.154 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.123 -1.934 -7.151 1.00 0.00 N ATOM 0 H ARG A 3 -8.301 -2.332 -2.172 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.613 -5.189 -2.397 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.429 -3.285 -4.433 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.223 -4.820 -4.724 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.265 -3.523 -3.514 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.415 -2.136 -4.165 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.446 -3.187 -6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.311 -4.563 -5.772 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.915 -2.441 -5.038 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.481 -3.515 -8.086 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.793 -2.854 -9.067 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.591 -1.596 -6.310 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.543 -1.774 -8.067 1.00 0.00 H new ATOM 51 N LEU A 4 -6.023 -5.552 -3.445 1.00 0.00 N ATOM 52 CA LEU A 4 -4.657 -6.049 -3.403 1.00 0.00 C ATOM 53 C LEU A 4 -3.655 -4.912 -3.579 1.00 0.00 C ATOM 54 O LEU A 4 -2.627 -4.869 -2.904 1.00 0.00 O ATOM 55 CB LEU A 4 -4.453 -7.095 -4.498 1.00 0.00 C ATOM 56 CG LEU A 4 -3.030 -7.636 -4.611 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.800 -8.754 -3.607 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.756 -8.121 -6.027 1.00 0.00 C ATOM 0 H LEU A 4 -6.551 -5.842 -4.268 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.488 -6.505 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.130 -7.929 -4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.738 -6.658 -5.455 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.336 -6.827 -4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.780 -9.126 -3.704 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.953 -8.373 -2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.502 -9.566 -3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.737 -8.503 -6.090 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.458 -8.915 -6.282 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.876 -7.293 -6.725 1.00 0.00 H new ATOM 70 N HIS A 5 -3.963 -3.995 -4.487 1.00 0.00 N ATOM 71 CA HIS A 5 -3.096 -2.863 -4.747 1.00 0.00 C ATOM 72 C HIS A 5 -3.884 -1.696 -5.334 1.00 0.00 C ATOM 73 O HIS A 5 -3.679 -1.308 -6.484 1.00 0.00 O ATOM 74 CB HIS A 5 -1.958 -3.263 -5.689 1.00 0.00 C ATOM 75 CG HIS A 5 -2.420 -4.027 -6.891 1.00 0.00 C ATOM 76 ND1 HIS A 5 -1.567 -4.754 -7.694 1.00 0.00 N ATOM 77 CD2 HIS A 5 -3.655 -4.175 -7.426 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.255 -5.317 -8.670 1.00 0.00 C ATOM 79 NE2 HIS A 5 -3.524 -4.982 -8.530 1.00 0.00 N ATOM 0 H HIS A 5 -4.810 -4.017 -5.055 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.667 -2.542 -3.798 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.436 -2.364 -6.018 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.237 -3.867 -5.139 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.571 -3.740 -7.055 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.849 -5.944 -9.450 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.285 -5.275 -9.143 1.00 0.00 H new ATOM 88 N GLU A 6 -4.784 -1.141 -4.532 1.00 0.00 N ATOM 89 CA GLU A 6 -5.605 -0.015 -4.963 1.00 0.00 C ATOM 90 C GLU A 6 -5.739 1.011 -3.845 1.00 0.00 C ATOM 91 O GLU A 6 -5.364 0.752 -2.701 1.00 0.00 O ATOM 92 CB GLU A 6 -6.988 -0.503 -5.397 1.00 0.00 C ATOM 93 CG GLU A 6 -7.710 0.464 -6.322 1.00 0.00 C ATOM 94 CD GLU A 6 -8.816 -0.205 -7.114 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.635 -1.372 -7.517 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.863 0.441 -7.332 1.00 0.00 O ATOM 0 H GLU A 6 -4.965 -1.453 -3.578 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.116 0.461 -5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.884 -1.465 -5.899 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.600 -0.671 -4.511 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.131 1.279 -5.733 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.991 0.907 -7.011 1.00 0.00 H new ATOM 103 N SER A 7 -6.278 2.179 -4.180 1.00 0.00 N ATOM 104 CA SER A 7 -6.462 3.245 -3.202 1.00 0.00 C ATOM 105 C SER A 7 -7.396 2.797 -2.083 1.00 0.00 C ATOM 106 O SER A 7 -8.345 2.047 -2.316 1.00 0.00 O ATOM 107 CB SER A 7 -7.018 4.497 -3.880 1.00 0.00 C ATOM 108 OG SER A 7 -6.070 5.060 -4.769 1.00 0.00 O ATOM 0 H SER A 7 -6.595 2.411 -5.121 1.00 0.00 H new ATOM 0 HA SER A 7 -5.490 3.480 -2.767 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.928 4.245 -4.425 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.293 5.232 -3.124 1.00 0.00 H new ATOM 0 HG SER A 7 -6.451 5.858 -5.191 1.00 0.00 H new ATOM 114 N CYS A 8 -7.124 3.260 -0.867 1.00 0.00 N ATOM 115 CA CYS A 8 -7.941 2.904 0.286 1.00 0.00 C ATOM 116 C CYS A 8 -8.771 4.094 0.762 1.00 0.00 C ATOM 117 O CYS A 8 -9.807 3.916 1.401 1.00 0.00 O ATOM 118 CB CYS A 8 -7.058 2.390 1.427 1.00 0.00 C ATOM 119 SG CYS A 8 -5.978 3.656 2.170 1.00 0.00 S ATOM 0 H CYS A 8 -6.344 3.882 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.624 2.112 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.697 1.972 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.438 1.575 1.052 1.00 0.00 H new ATOM 124 N LEU A 9 -8.302 5.303 0.439 1.00 0.00 N ATOM 125 CA LEU A 9 -8.981 6.552 0.818 1.00 0.00 C ATOM 126 C LEU A 9 -9.886 6.374 2.037 1.00 0.00 C ATOM 127 O LEU A 9 -11.044 5.977 1.911 1.00 0.00 O ATOM 128 CB LEU A 9 -9.802 7.079 -0.360 1.00 0.00 C ATOM 129 CG LEU A 9 -10.634 6.025 -1.093 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.893 6.651 -1.675 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.811 5.362 -2.186 1.00 0.00 C ATOM 0 H LEU A 9 -7.443 5.446 -0.092 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.207 7.272 1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.471 7.859 0.003 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.125 7.547 -1.075 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.931 5.260 -0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.473 5.887 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.492 7.078 -0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.617 7.436 -2.379 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.419 4.615 -2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.484 6.115 -2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.940 4.880 -1.743 1.00 0.00 H new ATOM 143 N GLY A 10 -9.348 6.673 3.215 1.00 0.00 N ATOM 144 CA GLY A 10 -10.121 6.541 4.436 1.00 0.00 C ATOM 145 C GLY A 10 -9.254 6.529 5.682 1.00 0.00 C ATOM 146 O GLY A 10 -9.723 6.856 6.773 1.00 0.00 O ATOM 0 H GLY A 10 -8.392 7.004 3.346 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.832 7.365 4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.703 5.620 4.395 1.00 0.00 H new ATOM 150 N GLN A 11 -7.987 6.152 5.523 1.00 0.00 N ATOM 151 CA GLN A 11 -7.049 6.098 6.646 1.00 0.00 C ATOM 152 C GLN A 11 -7.329 4.901 7.553 1.00 0.00 C ATOM 153 O GLN A 11 -6.435 4.097 7.819 1.00 0.00 O ATOM 154 CB GLN A 11 -7.109 7.391 7.462 1.00 0.00 C ATOM 155 CG GLN A 11 -7.285 8.643 6.616 1.00 0.00 C ATOM 156 CD GLN A 11 -6.672 9.870 7.259 1.00 0.00 C ATOM 157 OE1 GLN A 11 -5.574 9.813 7.813 1.00 0.00 O ATOM 158 NE2 GLN A 11 -7.382 10.990 7.193 1.00 0.00 N ATOM 0 H GLN A 11 -7.584 5.879 4.627 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.049 5.984 6.229 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.934 7.324 8.171 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.193 7.484 8.046 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.830 8.484 5.638 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.348 8.818 6.448 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.288 10.993 6.724 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.022 11.848 7.611 1.00 0.00 H new ATOM 167 N GLN A 12 -8.564 4.785 8.029 1.00 0.00 N ATOM 168 CA GLN A 12 -8.941 3.684 8.907 1.00 0.00 C ATOM 169 C GLN A 12 -9.394 2.459 8.111 1.00 0.00 C ATOM 170 O GLN A 12 -9.943 1.514 8.677 1.00 0.00 O ATOM 171 CB GLN A 12 -10.056 4.121 9.865 1.00 0.00 C ATOM 172 CG GLN A 12 -11.051 5.103 9.266 1.00 0.00 C ATOM 173 CD GLN A 12 -11.598 4.640 7.930 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.903 4.677 6.915 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.851 4.199 7.924 1.00 0.00 N ATOM 0 H GLN A 12 -9.319 5.438 7.822 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.058 3.408 9.482 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.596 3.236 10.202 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.603 4.574 10.747 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.877 5.247 9.962 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.568 6.072 9.140 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.391 4.186 8.789 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.273 3.874 7.054 1.00 0.00 H new ATOM 184 N VAL A 13 -9.160 2.473 6.800 1.00 0.00 N ATOM 185 CA VAL A 13 -9.542 1.354 5.946 1.00 0.00 C ATOM 186 C VAL A 13 -8.322 0.528 5.546 1.00 0.00 C ATOM 187 O VAL A 13 -7.729 0.753 4.492 1.00 0.00 O ATOM 188 CB VAL A 13 -10.263 1.836 4.669 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.752 0.652 3.847 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.419 2.758 5.027 1.00 0.00 C ATOM 0 H VAL A 13 -8.709 3.245 6.309 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.226 0.734 6.526 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.551 2.397 4.063 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.257 1.014 2.952 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.902 0.033 3.559 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.447 0.059 4.441 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.916 3.089 4.115 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.131 2.222 5.655 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.039 3.625 5.568 1.00 0.00 H new ATOM 200 N PRO A 14 -7.930 -0.446 6.386 1.00 0.00 N ATOM 201 CA PRO A 14 -6.777 -1.305 6.110 1.00 0.00 C ATOM 202 C PRO A 14 -7.034 -2.258 4.950 1.00 0.00 C ATOM 203 O PRO A 14 -8.181 -2.502 4.578 1.00 0.00 O ATOM 204 CB PRO A 14 -6.591 -2.086 7.411 1.00 0.00 C ATOM 205 CG PRO A 14 -7.935 -2.085 8.053 1.00 0.00 C ATOM 206 CD PRO A 14 -8.582 -0.784 7.665 1.00 0.00 C ATOM 0 HA PRO A 14 -5.900 -0.727 5.818 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.247 -3.102 7.216 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.846 -1.614 8.052 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.530 -2.933 7.713 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.849 -2.170 9.136 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.661 -0.890 7.550 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.416 -0.013 8.417 1.00 0.00 H new ATOM 214 N CYS A 15 -5.961 -2.791 4.378 1.00 0.00 N ATOM 215 CA CYS A 15 -6.075 -3.717 3.259 1.00 0.00 C ATOM 216 C CYS A 15 -6.799 -4.995 3.672 1.00 0.00 C ATOM 217 O CYS A 15 -6.585 -5.518 4.766 1.00 0.00 O ATOM 218 CB CYS A 15 -4.694 -4.058 2.701 1.00 0.00 C ATOM 219 SG CYS A 15 -4.736 -4.924 1.101 1.00 0.00 S ATOM 0 H CYS A 15 -5.003 -2.598 4.671 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.661 -3.226 2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.121 -3.137 2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.164 -4.678 3.424 1.00 0.00 H new ATOM 224 N CYS A 16 -7.654 -5.495 2.785 1.00 0.00 N ATOM 225 CA CYS A 16 -8.412 -6.714 3.043 1.00 0.00 C ATOM 226 C CYS A 16 -7.515 -7.955 2.994 1.00 0.00 C ATOM 227 O CYS A 16 -7.967 -9.063 3.287 1.00 0.00 O ATOM 228 CB CYS A 16 -9.544 -6.852 2.023 1.00 0.00 C ATOM 229 SG CYS A 16 -11.200 -7.104 2.750 1.00 0.00 S ATOM 0 H CYS A 16 -7.840 -5.071 1.876 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.831 -6.640 4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.567 -5.956 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.320 -7.691 1.364 1.00 0.00 H new ATOM 234 N ASP A 17 -6.252 -7.772 2.614 1.00 0.00 N ATOM 235 CA ASP A 17 -5.316 -8.888 2.521 1.00 0.00 C ATOM 236 C ASP A 17 -4.478 -9.026 3.793 1.00 0.00 C ATOM 237 O ASP A 17 -4.012 -8.032 4.356 1.00 0.00 O ATOM 238 CB ASP A 17 -4.398 -8.705 1.311 1.00 0.00 C ATOM 239 CG ASP A 17 -5.169 -8.577 0.014 1.00 0.00 C ATOM 240 OD1 ASP A 17 -6.127 -7.776 -0.030 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.818 -9.278 -0.959 1.00 0.00 O ATOM 0 H ASP A 17 -5.855 -6.865 2.367 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.899 -9.801 2.401 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.785 -7.815 1.455 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.717 -9.554 1.243 1.00 0.00 H new ATOM 246 N PRO A 18 -4.267 -10.271 4.261 1.00 0.00 N ATOM 247 CA PRO A 18 -3.475 -10.536 5.463 1.00 0.00 C ATOM 248 C PRO A 18 -2.086 -9.917 5.375 1.00 0.00 C ATOM 249 O PRO A 18 -1.417 -10.011 4.345 1.00 0.00 O ATOM 250 CB PRO A 18 -3.381 -12.068 5.519 1.00 0.00 C ATOM 251 CG PRO A 18 -3.806 -12.542 4.170 1.00 0.00 C ATOM 252 CD PRO A 18 -4.767 -11.513 3.654 1.00 0.00 C ATOM 0 HA PRO A 18 -3.931 -10.103 6.353 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.365 -12.391 5.747 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.026 -12.473 6.299 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.949 -12.644 3.504 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.280 -13.522 4.232 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.760 -11.463 2.565 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.792 -11.728 3.957 1.00 0.00 H new ATOM 260 N CYS A 19 -1.661 -9.276 6.456 1.00 0.00 N ATOM 261 CA CYS A 19 -0.355 -8.631 6.501 1.00 0.00 C ATOM 262 C CYS A 19 -0.270 -7.482 5.495 1.00 0.00 C ATOM 263 O CYS A 19 0.816 -6.977 5.211 1.00 0.00 O ATOM 264 CB CYS A 19 0.753 -9.652 6.222 1.00 0.00 C ATOM 265 SG CYS A 19 2.439 -9.011 6.483 1.00 0.00 S ATOM 0 H CYS A 19 -2.203 -9.189 7.316 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.220 -8.220 7.501 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.602 -10.520 6.864 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.663 -9.998 5.192 1.00 0.00 H new ATOM 270 N ALA A 20 -1.418 -7.065 4.959 1.00 0.00 N ATOM 271 CA ALA A 20 -1.450 -5.971 3.995 1.00 0.00 C ATOM 272 C ALA A 20 -2.007 -4.701 4.631 1.00 0.00 C ATOM 273 O ALA A 20 -3.025 -4.738 5.322 1.00 0.00 O ATOM 274 CB ALA A 20 -2.271 -6.363 2.777 1.00 0.00 C ATOM 0 H ALA A 20 -2.330 -7.467 5.176 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.428 -5.768 3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.286 -5.536 2.067 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.826 -7.239 2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.291 -6.595 3.085 1.00 0.00 H new ATOM 280 N THR A 21 -1.332 -3.580 4.395 1.00 0.00 N ATOM 281 CA THR A 21 -1.761 -2.300 4.948 1.00 0.00 C ATOM 282 C THR A 21 -1.668 -1.197 3.900 1.00 0.00 C ATOM 283 O THR A 21 -0.790 -1.223 3.038 1.00 0.00 O ATOM 284 CB THR A 21 -0.909 -1.938 6.166 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.401 -0.766 6.792 1.00 0.00 O ATOM 286 CG2 THR A 21 0.547 -1.702 5.830 1.00 0.00 C ATOM 0 H THR A 21 -0.487 -3.532 3.826 1.00 0.00 H new ATOM 0 HA THR A 21 -2.802 -2.395 5.257 1.00 0.00 H new ATOM 0 HB THR A 21 -0.976 -2.799 6.831 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.844 -0.552 7.569 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.094 -1.450 6.739 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.970 -2.605 5.391 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.628 -0.881 5.118 1.00 0.00 H new ATOM 294 N CYS A 22 -2.578 -0.231 3.975 1.00 0.00 N ATOM 295 CA CYS A 22 -2.593 0.876 3.026 1.00 0.00 C ATOM 296 C CYS A 22 -1.412 1.813 3.253 1.00 0.00 C ATOM 297 O CYS A 22 -1.294 2.439 4.306 1.00 0.00 O ATOM 298 CB CYS A 22 -3.901 1.658 3.132 1.00 0.00 C ATOM 299 SG CYS A 22 -4.104 2.941 1.855 1.00 0.00 S ATOM 0 H CYS A 22 -3.313 -0.192 4.681 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.511 0.453 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.736 0.960 3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.953 2.127 4.115 1.00 0.00 H new ATOM 304 N TYR A 23 -0.542 1.906 2.253 1.00 0.00 N ATOM 305 CA TYR A 23 0.632 2.766 2.333 1.00 0.00 C ATOM 306 C TYR A 23 0.475 3.975 1.414 1.00 0.00 C ATOM 307 O TYR A 23 -0.119 3.879 0.340 1.00 0.00 O ATOM 308 CB TYR A 23 1.891 1.978 1.958 1.00 0.00 C ATOM 309 CG TYR A 23 3.143 2.827 1.888 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.810 3.214 3.043 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.656 3.238 0.664 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.953 3.988 2.982 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.799 4.012 0.595 1.00 0.00 C ATOM 314 CZ TYR A 23 5.444 4.383 1.756 1.00 0.00 C ATOM 315 OH TYR A 23 6.582 5.155 1.691 1.00 0.00 O ATOM 0 H TYR A 23 -0.629 1.394 1.375 1.00 0.00 H new ATOM 0 HA TYR A 23 0.730 3.122 3.359 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.042 1.183 2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.734 1.498 0.992 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.429 2.905 4.005 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.154 2.948 -0.247 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.459 4.282 3.890 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.185 4.325 -0.364 1.00 0.00 H new ATOM 0 HH TYR A 23 6.795 5.346 0.754 1.00 0.00 H new ATOM 325 N CYS A 24 1.016 5.111 1.846 1.00 0.00 N ATOM 326 CA CYS A 24 0.939 6.340 1.066 1.00 0.00 C ATOM 327 C CYS A 24 2.304 6.702 0.490 1.00 0.00 C ATOM 328 O CYS A 24 3.292 6.786 1.220 1.00 0.00 O ATOM 329 CB CYS A 24 0.418 7.487 1.932 1.00 0.00 C ATOM 330 SG CYS A 24 -1.207 7.168 2.691 1.00 0.00 S ATOM 0 H CYS A 24 1.512 5.205 2.732 1.00 0.00 H new ATOM 0 HA CYS A 24 0.247 6.175 0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.142 7.690 2.721 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.351 8.388 1.321 1.00 0.00 H new ATOM 335 N ARG A 25 2.356 6.913 -0.822 1.00 0.00 N ATOM 336 CA ARG A 25 3.604 7.265 -1.486 1.00 0.00 C ATOM 337 C ARG A 25 4.021 8.698 -1.170 1.00 0.00 C ATOM 338 O ARG A 25 5.153 9.100 -1.439 1.00 0.00 O ATOM 339 CB ARG A 25 3.483 7.070 -2.992 1.00 0.00 C ATOM 340 CG ARG A 25 4.456 6.045 -3.554 1.00 0.00 C ATOM 341 CD ARG A 25 5.307 6.628 -4.673 1.00 0.00 C ATOM 342 NE ARG A 25 4.492 7.237 -5.725 1.00 0.00 N ATOM 343 CZ ARG A 25 4.271 8.546 -5.838 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.785 9.398 -4.957 1.00 0.00 N ATOM 345 NH2 ARG A 25 3.530 9.007 -6.836 1.00 0.00 N ATOM 0 H ARG A 25 1.550 6.846 -1.444 1.00 0.00 H new ATOM 0 HA ARG A 25 4.379 6.599 -1.105 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.465 6.760 -3.229 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.649 8.026 -3.488 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.104 5.683 -2.756 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.901 5.185 -3.929 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.984 7.376 -4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.926 5.841 -5.104 1.00 0.00 H new ATOM 0 HE ARG A 25 4.066 6.620 -6.416 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.355 9.052 -4.185 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.610 10.398 -5.053 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.130 8.360 -7.516 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.360 10.009 -6.924 1.00 0.00 H new ATOM 359 N PHE A 26 3.103 9.457 -0.593 1.00 0.00 N ATOM 360 CA PHE A 26 3.368 10.838 -0.231 1.00 0.00 C ATOM 361 C PHE A 26 2.610 11.196 1.043 1.00 0.00 C ATOM 362 O PHE A 26 2.227 10.315 1.814 1.00 0.00 O ATOM 363 CB PHE A 26 2.964 11.769 -1.380 1.00 0.00 C ATOM 364 CG PHE A 26 4.046 12.730 -1.783 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.824 13.363 -0.826 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.284 13.002 -3.120 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.820 14.246 -1.195 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.279 13.884 -3.496 1.00 0.00 C ATOM 369 CZ PHE A 26 6.047 14.508 -2.532 1.00 0.00 C ATOM 0 H PHE A 26 2.162 9.136 -0.365 1.00 0.00 H new ATOM 0 HA PHE A 26 4.435 10.961 -0.046 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.684 11.166 -2.244 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.079 12.333 -1.085 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.649 13.163 0.221 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.685 12.519 -3.878 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.420 14.731 -0.439 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.456 14.085 -4.542 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.824 15.200 -2.823 1.00 0.00 H new ATOM 379 N PHE A 27 2.389 12.484 1.258 1.00 0.00 N ATOM 380 CA PHE A 27 1.674 12.953 2.425 1.00 0.00 C ATOM 381 C PHE A 27 0.292 12.313 2.499 1.00 0.00 C ATOM 382 O PHE A 27 0.004 11.530 3.404 1.00 0.00 O ATOM 383 CB PHE A 27 1.552 14.479 2.388 1.00 0.00 C ATOM 384 CG PHE A 27 2.188 15.144 1.197 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.495 15.270 0.004 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.479 15.642 1.273 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.077 15.878 -1.092 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.067 16.253 0.182 1.00 0.00 C ATOM 389 CZ PHE A 27 3.364 16.372 -1.002 1.00 0.00 C ATOM 0 H PHE A 27 2.700 13.226 0.630 1.00 0.00 H new ATOM 0 HA PHE A 27 2.234 12.666 3.315 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.495 14.744 2.410 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.001 14.886 3.294 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.487 14.888 -0.070 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.032 15.551 2.196 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.527 15.967 -2.017 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.074 16.637 0.254 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.820 16.851 -1.856 1.00 0.00 H new ATOM 399 N ASN A 28 -0.555 12.648 1.532 1.00 0.00 N ATOM 400 CA ASN A 28 -1.907 12.105 1.474 1.00 0.00 C ATOM 401 C ASN A 28 -2.437 12.127 0.043 1.00 0.00 C ATOM 402 O ASN A 28 -3.223 13.002 -0.322 1.00 0.00 O ATOM 403 CB ASN A 28 -2.840 12.901 2.391 1.00 0.00 C ATOM 404 CG ASN A 28 -2.653 14.399 2.249 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.863 15.009 2.970 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.381 15.001 1.317 1.00 0.00 N ATOM 0 H ASN A 28 -0.328 13.294 0.776 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.874 11.070 1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.874 12.644 2.163 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.660 12.612 3.426 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.298 16.008 1.176 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.024 14.457 0.741 1.00 0.00 H new ATOM 413 N ALA A 29 -2.002 11.166 -0.766 1.00 0.00 N ATOM 414 CA ALA A 29 -2.439 11.092 -2.155 1.00 0.00 C ATOM 415 C ALA A 29 -2.410 9.657 -2.673 1.00 0.00 C ATOM 416 O ALA A 29 -3.456 9.057 -2.917 1.00 0.00 O ATOM 417 CB ALA A 29 -1.571 11.985 -3.028 1.00 0.00 C ATOM 0 H ALA A 29 -1.351 10.432 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.470 11.443 -2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.908 11.921 -4.063 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.649 13.016 -2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.533 11.659 -2.963 1.00 0.00 H new ATOM 423 N PHE A 30 -1.210 9.116 -2.842 1.00 0.00 N ATOM 424 CA PHE A 30 -1.053 7.753 -3.336 1.00 0.00 C ATOM 425 C PHE A 30 -1.161 6.744 -2.196 1.00 0.00 C ATOM 426 O PHE A 30 -0.212 6.017 -1.903 1.00 0.00 O ATOM 427 CB PHE A 30 0.293 7.598 -4.048 1.00 0.00 C ATOM 428 CG PHE A 30 0.239 7.930 -5.513 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.238 9.157 -5.942 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.667 7.012 -6.459 1.00 0.00 C ATOM 431 CE1 PHE A 30 -0.288 9.465 -7.289 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.621 7.315 -7.807 1.00 0.00 C ATOM 433 CZ PHE A 30 0.142 8.542 -8.222 1.00 0.00 C ATOM 0 H PHE A 30 -0.333 9.598 -2.645 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.856 7.556 -4.047 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.027 8.243 -3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.642 6.572 -3.929 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.575 9.882 -5.216 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.040 6.050 -6.140 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.663 10.425 -7.611 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.959 6.593 -8.535 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.104 8.779 -9.275 1.00 0.00 H new ATOM 443 N CYS A 31 -2.327 6.707 -1.557 1.00 0.00 N ATOM 444 CA CYS A 31 -2.563 5.790 -0.448 1.00 0.00 C ATOM 445 C CYS A 31 -3.314 4.548 -0.921 1.00 0.00 C ATOM 446 O CYS A 31 -4.529 4.582 -1.107 1.00 0.00 O ATOM 447 CB CYS A 31 -3.354 6.487 0.658 1.00 0.00 C ATOM 448 SG CYS A 31 -2.525 7.950 1.359 1.00 0.00 S ATOM 0 H CYS A 31 -3.123 7.302 -1.789 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.596 5.480 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.324 6.788 0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.545 5.772 1.459 1.00 0.00 H new ATOM 453 N TYR A 32 -2.581 3.455 -1.109 1.00 0.00 N ATOM 454 CA TYR A 32 -3.182 2.203 -1.560 1.00 0.00 C ATOM 455 C TYR A 32 -2.630 1.021 -0.770 1.00 0.00 C ATOM 456 O TYR A 32 -1.607 1.136 -0.097 1.00 0.00 O ATOM 457 CB TYR A 32 -2.933 1.994 -3.056 1.00 0.00 C ATOM 458 CG TYR A 32 -1.568 2.454 -3.520 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.413 2.005 -2.892 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.437 3.336 -4.584 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.837 2.423 -3.314 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.192 3.757 -5.011 1.00 0.00 C ATOM 463 CZ TYR A 32 0.940 3.299 -4.374 1.00 0.00 C ATOM 464 OH TYR A 32 2.182 3.717 -4.797 1.00 0.00 O ATOM 0 H TYR A 32 -1.573 3.410 -0.957 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.256 2.265 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.048 0.935 -3.289 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.697 2.529 -3.620 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.492 1.319 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.322 3.699 -5.086 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.726 2.065 -2.816 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.107 4.443 -5.841 1.00 0.00 H new ATOM 0 HH TYR A 32 2.080 4.331 -5.554 1.00 0.00 H new ATOM 474 N CYS A 33 -3.317 -0.116 -0.854 1.00 0.00 N ATOM 475 CA CYS A 33 -2.895 -1.319 -0.141 1.00 0.00 C ATOM 476 C CYS A 33 -1.444 -1.671 -0.460 1.00 0.00 C ATOM 477 O CYS A 33 -0.976 -1.477 -1.582 1.00 0.00 O ATOM 478 CB CYS A 33 -3.810 -2.497 -0.489 1.00 0.00 C ATOM 479 SG CYS A 33 -3.186 -4.122 0.064 1.00 0.00 S ATOM 0 H CYS A 33 -4.166 -0.229 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.969 -1.115 0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.789 -2.326 -0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.953 -2.524 -1.569 1.00 0.00 H new ATOM 484 N ARG A 34 -0.747 -2.197 0.540 1.00 0.00 N ATOM 485 CA ARG A 34 0.647 -2.591 0.386 1.00 0.00 C ATOM 486 C ARG A 34 0.907 -3.912 1.103 1.00 0.00 C ATOM 487 O ARG A 34 0.720 -4.018 2.316 1.00 0.00 O ATOM 488 CB ARG A 34 1.573 -1.506 0.936 1.00 0.00 C ATOM 489 CG ARG A 34 3.050 -1.838 0.796 1.00 0.00 C ATOM 490 CD ARG A 34 3.891 -0.582 0.635 1.00 0.00 C ATOM 491 NE ARG A 34 5.318 -0.855 0.790 1.00 0.00 N ATOM 492 CZ ARG A 34 6.078 -1.392 -0.162 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.551 -1.715 -1.337 1.00 0.00 N ATOM 494 NH2 ARG A 34 7.366 -1.606 0.062 1.00 0.00 N ATOM 0 H ARG A 34 -1.128 -2.361 1.472 1.00 0.00 H new ATOM 0 HA ARG A 34 0.852 -2.721 -0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.369 -0.569 0.418 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.344 -1.344 1.989 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.384 -2.391 1.674 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.198 -2.489 -0.066 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.710 -0.148 -0.348 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.581 0.159 1.372 1.00 0.00 H new ATOM 0 HE ARG A 34 5.758 -0.620 1.680 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.560 -1.552 -1.513 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.137 -2.126 -2.063 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.775 -1.359 0.963 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.949 -2.017 -0.667 1.00 0.00 H new ATOM 508 N LYS A 35 1.330 -4.919 0.345 1.00 0.00 N ATOM 509 CA LYS A 35 1.609 -6.237 0.908 1.00 0.00 C ATOM 510 C LYS A 35 3.021 -6.317 1.486 1.00 0.00 C ATOM 511 O LYS A 35 3.507 -7.404 1.797 1.00 0.00 O ATOM 512 CB LYS A 35 1.423 -7.316 -0.160 1.00 0.00 C ATOM 513 CG LYS A 35 0.015 -7.886 -0.206 1.00 0.00 C ATOM 514 CD LYS A 35 -0.268 -8.568 -1.535 1.00 0.00 C ATOM 515 CE LYS A 35 0.516 -9.866 -1.674 1.00 0.00 C ATOM 516 NZ LYS A 35 -0.380 -11.052 -1.750 1.00 0.00 N ATOM 0 H LYS A 35 1.487 -4.848 -0.660 1.00 0.00 H new ATOM 0 HA LYS A 35 0.904 -6.404 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.669 -6.897 -1.136 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.129 -8.126 0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.116 -8.601 0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.708 -7.086 -0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.335 -8.775 -1.619 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.009 -7.896 -2.353 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.135 -9.821 -2.570 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.191 -9.975 -0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.383 -11.544 -0.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.346 -10.743 -1.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.038 -11.699 -2.489 1.00 0.00 H new ATOM 530 N LEU A 36 3.679 -5.167 1.633 1.00 0.00 N ATOM 531 CA LEU A 36 5.025 -5.128 2.175 1.00 0.00 C ATOM 532 C LEU A 36 5.990 -5.915 1.305 1.00 0.00 C ATOM 533 O LEU A 36 5.918 -7.141 1.223 1.00 0.00 O ATOM 534 CB LEU A 36 5.039 -5.664 3.604 1.00 0.00 C ATOM 535 CG LEU A 36 4.725 -4.611 4.663 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.342 -4.840 5.256 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.783 -4.613 5.756 1.00 0.00 C ATOM 0 H LEU A 36 3.297 -4.255 1.383 1.00 0.00 H new ATOM 0 HA LEU A 36 5.353 -4.089 2.186 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.314 -6.474 3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.020 -6.092 3.811 1.00 0.00 H new ATOM 0 HG LEU A 36 4.734 -3.633 4.182 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.138 -4.078 6.009 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.593 -4.779 4.466 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.303 -5.826 5.718 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.539 -3.855 6.500 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.812 -5.593 6.233 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.757 -4.393 5.320 1.00 0.00 H new ATOM 549 N GLY A 37 6.890 -5.193 0.658 1.00 0.00 N ATOM 550 CA GLY A 37 7.871 -5.823 -0.206 1.00 0.00 C ATOM 551 C GLY A 37 9.003 -6.472 0.567 1.00 0.00 C ATOM 552 O GLY A 37 10.174 -6.191 0.315 1.00 0.00 O ATOM 0 H GLY A 37 6.961 -4.177 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.377 -6.576 -0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.282 -5.077 -0.886 1.00 0.00 H new ATOM 556 N THR A 38 8.654 -7.347 1.506 1.00 0.00 N ATOM 557 CA THR A 38 9.649 -8.042 2.312 1.00 0.00 C ATOM 558 C THR A 38 10.046 -9.357 1.655 1.00 0.00 C ATOM 559 O THR A 38 9.603 -10.429 2.070 1.00 0.00 O ATOM 560 CB THR A 38 9.110 -8.298 3.720 1.00 0.00 C ATOM 561 OG1 THR A 38 7.895 -9.024 3.669 1.00 0.00 O ATOM 562 CG2 THR A 38 8.854 -7.029 4.505 1.00 0.00 C ATOM 0 H THR A 38 7.688 -7.591 1.726 1.00 0.00 H new ATOM 0 HA THR A 38 10.534 -7.409 2.385 1.00 0.00 H new ATOM 0 HB THR A 38 9.889 -8.868 4.226 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.642 -9.303 4.574 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.473 -7.284 5.494 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.784 -6.470 4.607 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.120 -6.418 3.980 1.00 0.00 H new ATOM 570 N ALA A 39 10.878 -9.267 0.625 1.00 0.00 N ATOM 571 CA ALA A 39 11.335 -10.449 -0.099 1.00 0.00 C ATOM 572 C ALA A 39 12.107 -11.402 0.810 1.00 0.00 C ATOM 573 O ALA A 39 12.308 -12.568 0.469 1.00 0.00 O ATOM 574 CB ALA A 39 12.191 -10.040 -1.288 1.00 0.00 C ATOM 0 H ALA A 39 11.251 -8.386 0.271 1.00 0.00 H new ATOM 0 HA ALA A 39 10.454 -10.979 -0.460 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.525 -10.931 -1.819 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.604 -9.415 -1.961 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.058 -9.480 -0.937 1.00 0.00 H new ATOM 580 N MET A 40 12.536 -10.904 1.963 1.00 0.00 N ATOM 581 CA MET A 40 13.283 -11.718 2.914 1.00 0.00 C ATOM 582 C MET A 40 12.334 -12.525 3.796 1.00 0.00 C ATOM 583 O MET A 40 12.618 -13.671 4.143 1.00 0.00 O ATOM 584 CB MET A 40 14.178 -10.833 3.783 1.00 0.00 C ATOM 585 CG MET A 40 15.537 -11.448 4.081 1.00 0.00 C ATOM 586 SD MET A 40 16.877 -10.242 4.016 1.00 0.00 S ATOM 587 CE MET A 40 16.815 -9.759 2.292 1.00 0.00 C ATOM 0 H MET A 40 12.380 -9.941 2.262 1.00 0.00 H new ATOM 0 HA MET A 40 13.909 -12.411 2.352 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.324 -9.876 3.283 1.00 0.00 H new ATOM 0 HB3 MET A 40 13.668 -10.627 4.724 1.00 0.00 H new ATOM 0 HG2 MET A 40 15.515 -11.907 5.069 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.736 -12.245 3.364 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.810 -9.459 1.962 1.00 0.00 H new ATOM 0 HE2 MET A 40 16.472 -10.601 1.690 1.00 0.00 H new ATOM 0 HE3 MET A 40 16.126 -8.923 2.173 1.00 0.00 H new ATOM 597 N ASN A 41 11.206 -11.920 4.149 1.00 0.00 N ATOM 598 CA ASN A 41 10.211 -12.581 4.986 1.00 0.00 C ATOM 599 C ASN A 41 8.806 -12.072 4.664 1.00 0.00 C ATOM 600 O ASN A 41 8.174 -11.402 5.481 1.00 0.00 O ATOM 601 CB ASN A 41 10.529 -12.356 6.467 1.00 0.00 C ATOM 602 CG ASN A 41 11.147 -13.578 7.117 1.00 0.00 C ATOM 603 OD1 ASN A 41 11.058 -14.688 6.591 1.00 0.00 O ATOM 604 ND2 ASN A 41 11.780 -13.382 8.268 1.00 0.00 N ATOM 0 H ASN A 41 10.957 -10.972 3.868 1.00 0.00 H new ATOM 0 HA ASN A 41 10.245 -13.650 4.777 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.211 -11.511 6.565 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.614 -12.090 6.996 1.00 0.00 H new ATOM 0 HD21 ASN A 41 12.216 -14.168 8.751 1.00 0.00 H new ATOM 0 HD22 ASN A 41 11.830 -12.446 8.669 1.00 0.00 H new ATOM 611 N PRO A 42 8.299 -12.384 3.459 1.00 0.00 N ATOM 612 CA PRO A 42 6.966 -11.956 3.028 1.00 0.00 C ATOM 613 C PRO A 42 5.855 -12.784 3.665 1.00 0.00 C ATOM 614 O PRO A 42 6.027 -13.974 3.927 1.00 0.00 O ATOM 615 CB PRO A 42 7.002 -12.182 1.518 1.00 0.00 C ATOM 616 CG PRO A 42 7.954 -13.313 1.332 1.00 0.00 C ATOM 617 CD PRO A 42 8.987 -13.177 2.420 1.00 0.00 C ATOM 0 HA PRO A 42 6.751 -10.927 3.318 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.013 -12.428 1.130 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.339 -11.289 0.991 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.439 -14.271 1.402 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.419 -13.272 0.347 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.299 -14.150 2.800 1.00 0.00 H new ATOM 0 HD3 PRO A 42 9.884 -12.673 2.060 1.00 0.00 H new ATOM 625 N CYS A 43 4.715 -12.147 3.909 1.00 0.00 N ATOM 626 CA CYS A 43 3.582 -12.799 4.505 1.00 0.00 C ATOM 627 C CYS A 43 2.788 -13.563 3.458 1.00 0.00 C ATOM 628 O CYS A 43 3.287 -14.505 2.841 1.00 0.00 O ATOM 629 CB CYS A 43 2.717 -11.741 5.173 1.00 0.00 C ATOM 630 SG CYS A 43 3.620 -10.655 6.325 1.00 0.00 S ATOM 0 H CYS A 43 4.562 -11.162 3.694 1.00 0.00 H new ATOM 0 HA CYS A 43 3.920 -13.522 5.248 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.253 -11.127 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.911 -12.236 5.714 1.00 0.00 H new ATOM 635 N SER A 44 1.554 -13.151 3.270 1.00 0.00 N ATOM 636 CA SER A 44 0.670 -13.781 2.308 1.00 0.00 C ATOM 637 C SER A 44 0.936 -13.263 0.900 1.00 0.00 C ATOM 638 O SER A 44 0.285 -12.326 0.439 1.00 0.00 O ATOM 639 CB SER A 44 -0.791 -13.539 2.688 1.00 0.00 C ATOM 640 OG SER A 44 -1.145 -14.269 3.851 1.00 0.00 O ATOM 0 H SER A 44 1.134 -12.372 3.777 1.00 0.00 H new ATOM 0 HA SER A 44 0.867 -14.853 2.322 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.954 -12.475 2.860 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.438 -13.831 1.861 1.00 0.00 H new ATOM 0 HG SER A 44 -2.048 -14.634 3.746 1.00 0.00 H new ATOM 646 N ARG A 45 1.898 -13.880 0.219 1.00 0.00 N ATOM 647 CA ARG A 45 2.250 -13.481 -1.138 1.00 0.00 C ATOM 648 C ARG A 45 2.882 -14.639 -1.904 1.00 0.00 C ATOM 649 O ARG A 45 3.804 -14.443 -2.697 1.00 0.00 O ATOM 650 CB ARG A 45 3.211 -12.291 -1.108 1.00 0.00 C ATOM 651 CG ARG A 45 3.124 -11.405 -2.341 1.00 0.00 C ATOM 652 CD ARG A 45 4.407 -11.447 -3.153 1.00 0.00 C ATOM 653 NE ARG A 45 5.470 -10.655 -2.540 1.00 0.00 N ATOM 654 CZ ARG A 45 6.607 -10.337 -3.156 1.00 0.00 C ATOM 655 NH1 ARG A 45 6.833 -10.743 -4.399 1.00 0.00 N ATOM 656 NH2 ARG A 45 7.520 -9.611 -2.526 1.00 0.00 N ATOM 0 H ARG A 45 2.447 -14.658 0.586 1.00 0.00 H new ATOM 0 HA ARG A 45 1.334 -13.189 -1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.003 -11.689 -0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 45 4.231 -12.661 -1.009 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.289 -11.727 -2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.918 -10.378 -2.038 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.738 -12.481 -3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.212 -11.075 -4.159 1.00 0.00 H new ATOM 0 HE ARG A 45 5.334 -10.326 -1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.134 -11.302 -4.888 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.706 -10.496 -4.865 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.351 -9.297 -1.570 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.391 -9.367 -2.997 1.00 0.00 H new ATOM 670 N THR A 46 2.382 -15.846 -1.661 1.00 0.00 N ATOM 671 CA THR A 46 2.899 -17.036 -2.328 1.00 0.00 C ATOM 672 C THR A 46 2.368 -17.133 -3.754 1.00 0.00 C ATOM 673 O THR A 46 2.909 -17.946 -4.533 1.00 0.00 O ATOM 674 CB THR A 46 2.522 -18.293 -1.543 1.00 0.00 C ATOM 675 OG1 THR A 46 2.802 -18.127 -0.165 1.00 0.00 O ATOM 676 CG2 THR A 46 3.250 -19.534 -2.014 1.00 0.00 C ATOM 677 OXT THR A 46 1.413 -16.397 -4.081 1.00 0.00 O ATOM 0 H THR A 46 1.620 -16.026 -1.008 1.00 0.00 H new ATOM 0 HA THR A 46 3.985 -16.956 -2.368 1.00 0.00 H new ATOM 0 HB THR A 46 1.454 -18.431 -1.715 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.552 -18.941 0.320 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.936 -20.389 -1.415 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.014 -19.719 -3.062 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.325 -19.389 -1.904 1.00 0.00 H new TER 685 THR A 46