USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 384 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 41 CYS SG : rot 180:sc= -2.4! USER MOD Set 1.2: A 59 CYS SG : rot -2:sc= -0.284 USER MOD Set 2.1: A 37 ASN : amide:sc= 0.373 K(o=1.6,f=-6.6!) USER MOD Set 2.2: A 44 SER OG : rot -39:sc= 1.26 USER MOD Set 3.1: A 38 CYS SG : rot 180:sc= -0.61 USER MOD Set 3.2: A 62 CYS SG : rot 120:sc= -0.627 USER MOD Set 4.1: A 8 CYS SG : rot 180:sc= -0.12 USER MOD Set 4.2: A 11 CYS SG : rot 180:sc= -2.45! USER MOD Set 4.3: A 32 HIS : no HD1:sc= -1.25 X(o=-3.8,f=-3.4) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0136 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot -112:sc= 0.168 USER MOD Single : A 27 GLN : amide:sc= 0.863 K(o=0.86,f=-0.18) USER MOD Single : A 29 SER OG : rot -145:sc= 1.79 USER MOD Single : A 30 GLN : amide:sc= 0.945 K(o=0.95,f=-0.3) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0095) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0.475 K(o=0.48,f=-6.8!) USER MOD Single : A 54 ASN : amide:sc= -0.0329 K(o=-0.033,f=-2.2!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -3.070 -16.491 7.392 1.00 0.00 N ATOM 60 CA GLY A 7 -4.429 -16.220 7.847 1.00 0.00 C ATOM 61 C GLY A 7 -4.607 -14.694 7.887 1.00 0.00 C ATOM 62 O GLY A 7 -3.710 -13.978 7.434 1.00 0.00 O ATOM 0 HA2 GLY A 7 -5.156 -16.673 7.174 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.596 -16.652 8.834 1.00 0.00 H new ATOM 66 N CYS A 8 -5.715 -14.154 8.436 1.00 0.00 N ATOM 67 CA CYS A 8 -5.909 -12.689 8.496 1.00 0.00 C ATOM 68 C CYS A 8 -4.648 -12.063 9.071 1.00 0.00 C ATOM 69 O CYS A 8 -4.327 -12.393 10.207 1.00 0.00 O ATOM 70 CB CYS A 8 -7.084 -12.216 9.403 1.00 0.00 C ATOM 71 SG CYS A 8 -7.453 -10.465 9.126 1.00 0.00 S ATOM 0 H CYS A 8 -6.478 -14.699 8.838 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.138 -12.383 7.475 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.971 -12.815 9.197 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.827 -12.376 10.450 1.00 0.00 H new ATOM 0 HG CYS A 8 -8.437 -10.102 9.894 1.00 0.00 H new ATOM 76 N VAL A 9 -4.000 -11.110 8.404 1.00 0.00 N ATOM 77 CA VAL A 9 -2.789 -10.474 8.937 1.00 0.00 C ATOM 78 C VAL A 9 -3.080 -9.772 10.288 1.00 0.00 C ATOM 79 O VAL A 9 -2.177 -9.339 10.997 1.00 0.00 O ATOM 80 CB VAL A 9 -2.190 -9.561 7.847 1.00 0.00 C ATOM 81 CG1 VAL A 9 -0.904 -8.857 8.275 1.00 0.00 C ATOM 82 CG2 VAL A 9 -1.831 -10.375 6.597 1.00 0.00 C ATOM 0 H VAL A 9 -4.291 -10.758 7.492 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.029 -11.218 9.178 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.963 -8.817 7.654 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.542 -8.233 7.458 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.103 -8.234 9.147 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.148 -9.601 8.526 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.410 -9.713 5.840 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.099 -11.139 6.858 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.729 -10.852 6.203 1.00 0.00 H new ATOM 92 N ALA A 10 -4.350 -9.680 10.694 1.00 0.00 N ATOM 93 CA ALA A 10 -4.825 -9.084 11.930 1.00 0.00 C ATOM 94 C ALA A 10 -5.326 -10.124 12.951 1.00 0.00 C ATOM 95 O ALA A 10 -6.056 -9.735 13.857 1.00 0.00 O ATOM 96 CB ALA A 10 -5.942 -8.116 11.566 1.00 0.00 C ATOM 0 H ALA A 10 -5.116 -10.045 10.127 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.994 -8.573 12.416 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.326 -7.647 12.472 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.554 -7.349 10.896 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.746 -8.659 11.070 1.00 0.00 H new ATOM 102 N CYS A 11 -5.174 -11.437 12.736 1.00 0.00 N ATOM 103 CA CYS A 11 -5.598 -12.481 13.697 1.00 0.00 C ATOM 104 C CYS A 11 -5.080 -13.902 13.413 1.00 0.00 C ATOM 105 O CYS A 11 -5.380 -14.815 14.177 1.00 0.00 O ATOM 106 CB CYS A 11 -7.122 -12.591 13.819 1.00 0.00 C ATOM 107 SG CYS A 11 -7.973 -13.420 12.467 1.00 0.00 S ATOM 0 H CYS A 11 -4.752 -11.814 11.888 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.143 -12.125 14.621 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.354 -13.119 14.744 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.531 -11.585 13.915 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.251 -13.440 12.706 1.00 0.00 H new ATOM 112 N SER A 12 -4.396 -14.111 12.292 1.00 0.00 N ATOM 113 CA SER A 12 -3.839 -15.377 11.822 1.00 0.00 C ATOM 114 C SER A 12 -4.864 -16.521 11.689 1.00 0.00 C ATOM 115 O SER A 12 -4.492 -17.689 11.666 1.00 0.00 O ATOM 116 CB SER A 12 -2.487 -15.723 12.482 1.00 0.00 C ATOM 117 OG SER A 12 -2.273 -15.080 13.728 1.00 0.00 O ATOM 0 H SER A 12 -4.203 -13.348 11.643 1.00 0.00 H new ATOM 0 HA SER A 12 -3.571 -15.220 10.777 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.430 -16.802 12.627 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.681 -15.450 11.801 1.00 0.00 H new ATOM 0 HG SER A 12 -1.401 -15.346 14.088 1.00 0.00 H new ATOM 123 N LYS A 13 -6.172 -16.216 11.625 1.00 0.00 N ATOM 124 CA LYS A 13 -7.188 -17.253 11.439 1.00 0.00 C ATOM 125 C LYS A 13 -7.255 -17.537 9.942 1.00 0.00 C ATOM 126 O LYS A 13 -7.152 -16.579 9.163 1.00 0.00 O ATOM 127 CB LYS A 13 -8.597 -16.865 11.906 1.00 0.00 C ATOM 128 CG LYS A 13 -8.774 -17.058 13.420 1.00 0.00 C ATOM 129 CD LYS A 13 -10.252 -17.108 13.848 1.00 0.00 C ATOM 130 CE LYS A 13 -10.869 -15.769 14.276 1.00 0.00 C ATOM 131 NZ LYS A 13 -10.397 -15.319 15.608 1.00 0.00 N ATOM 0 H LYS A 13 -6.542 -15.269 11.699 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.892 -18.109 12.046 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.791 -15.824 11.648 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.334 -17.467 11.375 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.281 -17.982 13.724 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.276 -16.243 13.946 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.837 -17.508 13.020 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.348 -17.812 14.675 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.627 -15.009 13.534 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.955 -15.863 14.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.845 -14.411 15.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.651 -16.029 16.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.364 -15.201 15.589 1.00 0.00 H new ATOM 145 N PRO A 14 -7.484 -18.791 9.537 1.00 0.00 N ATOM 146 CA PRO A 14 -7.567 -19.157 8.140 1.00 0.00 C ATOM 147 C PRO A 14 -8.855 -18.617 7.529 1.00 0.00 C ATOM 148 O PRO A 14 -9.950 -18.751 8.095 1.00 0.00 O ATOM 149 CB PRO A 14 -7.522 -20.685 8.100 1.00 0.00 C ATOM 150 CG PRO A 14 -8.109 -21.076 9.449 1.00 0.00 C ATOM 151 CD PRO A 14 -7.628 -19.964 10.382 1.00 0.00 C ATOM 0 HA PRO A 14 -6.748 -18.734 7.558 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.108 -21.085 7.273 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.504 -21.057 7.979 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.197 -21.128 9.414 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.754 -22.054 9.773 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.345 -19.786 11.184 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.681 -20.228 10.853 1.00 0.00 H new ATOM 159 N ILE A 15 -8.694 -17.924 6.411 1.00 0.00 N ATOM 160 CA ILE A 15 -9.777 -17.345 5.631 1.00 0.00 C ATOM 161 C ILE A 15 -10.369 -18.516 4.824 1.00 0.00 C ATOM 162 O ILE A 15 -9.761 -19.584 4.705 1.00 0.00 O ATOM 163 CB ILE A 15 -9.216 -16.163 4.794 1.00 0.00 C ATOM 164 CG1 ILE A 15 -8.827 -15.027 5.776 1.00 0.00 C ATOM 165 CG2 ILE A 15 -10.206 -15.617 3.745 1.00 0.00 C ATOM 166 CD1 ILE A 15 -8.010 -13.890 5.158 1.00 0.00 C ATOM 0 H ILE A 15 -7.774 -17.744 6.009 1.00 0.00 H new ATOM 0 HA ILE A 15 -10.581 -16.902 6.218 1.00 0.00 H new ATOM 0 HB ILE A 15 -8.358 -16.534 4.233 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -9.738 -14.609 6.204 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -8.257 -15.458 6.599 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -9.742 -14.794 3.201 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -10.470 -16.411 3.046 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -11.106 -15.260 4.245 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.787 -13.145 5.922 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.078 -14.288 4.756 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -8.582 -13.426 4.355 1.00 0.00 H new ATOM 178 N SER A 16 -11.583 -18.354 4.309 1.00 0.00 N ATOM 179 CA SER A 16 -12.263 -19.365 3.523 1.00 0.00 C ATOM 180 C SER A 16 -12.262 -18.874 2.079 1.00 0.00 C ATOM 181 O SER A 16 -13.154 -18.127 1.672 1.00 0.00 O ATOM 182 CB SER A 16 -13.647 -19.592 4.123 1.00 0.00 C ATOM 183 OG SER A 16 -14.303 -20.700 3.542 1.00 0.00 O ATOM 0 H SER A 16 -12.127 -17.500 4.431 1.00 0.00 H new ATOM 0 HA SER A 16 -11.773 -20.339 3.536 1.00 0.00 H new ATOM 0 HB2 SER A 16 -13.554 -19.749 5.198 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.254 -18.697 3.982 1.00 0.00 H new ATOM 0 HG SER A 16 -15.185 -20.812 3.955 1.00 0.00 H new ATOM 246 N LYS A 22 -15.964 -12.297 2.559 1.00 0.00 N ATOM 247 CA LYS A 22 -15.762 -10.853 2.559 1.00 0.00 C ATOM 248 C LYS A 22 -14.333 -10.623 3.045 1.00 0.00 C ATOM 249 O LYS A 22 -14.121 -10.313 4.224 1.00 0.00 O ATOM 250 CB LYS A 22 -16.766 -10.115 3.460 1.00 0.00 C ATOM 251 CG LYS A 22 -18.226 -10.152 2.993 1.00 0.00 C ATOM 252 CD LYS A 22 -19.011 -9.102 3.800 1.00 0.00 C ATOM 253 CE LYS A 22 -20.505 -9.045 3.478 1.00 0.00 C ATOM 254 NZ LYS A 22 -20.784 -8.783 2.052 1.00 0.00 N ATOM 0 HA LYS A 22 -15.922 -10.454 1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.712 -10.544 4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -16.456 -9.073 3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -18.290 -9.939 1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -18.650 -11.145 3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -18.889 -9.312 4.863 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -18.575 -8.120 3.617 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -20.968 -9.989 3.764 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -20.971 -8.266 4.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -21.812 -8.756 1.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -20.369 -7.869 1.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -20.367 -9.539 1.472 1.00 0.00 H new ATOM 268 N PHE A 23 -13.339 -10.877 2.200 1.00 0.00 N ATOM 269 CA PHE A 23 -11.931 -10.683 2.526 1.00 0.00 C ATOM 270 C PHE A 23 -11.368 -9.658 1.549 1.00 0.00 C ATOM 271 O PHE A 23 -11.951 -9.420 0.492 1.00 0.00 O ATOM 272 CB PHE A 23 -11.149 -12.007 2.542 1.00 0.00 C ATOM 273 CG PHE A 23 -10.799 -12.594 1.186 1.00 0.00 C ATOM 274 CD1 PHE A 23 -11.771 -13.301 0.457 1.00 0.00 C ATOM 275 CD2 PHE A 23 -9.500 -12.449 0.656 1.00 0.00 C ATOM 276 CE1 PHE A 23 -11.455 -13.860 -0.791 1.00 0.00 C ATOM 277 CE2 PHE A 23 -9.183 -13.012 -0.593 1.00 0.00 C ATOM 278 CZ PHE A 23 -10.162 -13.713 -1.318 1.00 0.00 C ATOM 0 H PHE A 23 -13.492 -11.229 1.255 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.827 -10.301 3.542 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.224 -11.852 3.098 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -11.733 -12.743 3.094 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -12.767 -13.415 0.860 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.749 -11.905 1.210 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -12.206 -14.403 -1.346 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.186 -12.906 -0.995 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.920 -14.139 -2.281 1.00 0.00 H new ATOM 288 N ILE A 24 -10.267 -9.025 1.933 1.00 0.00 N ATOM 289 CA ILE A 24 -9.576 -8.014 1.162 1.00 0.00 C ATOM 290 C ILE A 24 -8.183 -8.573 0.906 1.00 0.00 C ATOM 291 O ILE A 24 -7.515 -9.020 1.843 1.00 0.00 O ATOM 292 CB ILE A 24 -9.555 -6.662 1.913 1.00 0.00 C ATOM 293 CG1 ILE A 24 -10.949 -6.008 2.073 1.00 0.00 C ATOM 294 CG2 ILE A 24 -8.636 -5.691 1.149 1.00 0.00 C ATOM 295 CD1 ILE A 24 -11.808 -6.546 3.215 1.00 0.00 C ATOM 0 H ILE A 24 -9.817 -9.214 2.829 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.077 -7.801 0.218 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.191 -6.867 2.920 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.812 -4.937 2.220 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -11.498 -6.134 1.140 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -8.610 -4.732 1.666 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -7.629 -6.105 1.101 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -9.018 -5.548 0.138 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -12.761 -6.017 3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.987 -7.611 3.065 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.290 -6.395 4.162 1.00 0.00 H new ATOM 307 N CYS A 25 -7.760 -8.502 -0.348 1.00 0.00 N ATOM 308 CA CYS A 25 -6.491 -8.963 -0.869 1.00 0.00 C ATOM 309 C CYS A 25 -5.817 -7.777 -1.556 1.00 0.00 C ATOM 310 O CYS A 25 -6.394 -7.190 -2.477 1.00 0.00 O ATOM 311 CB CYS A 25 -6.727 -10.147 -1.819 1.00 0.00 C ATOM 312 SG CYS A 25 -8.344 -10.069 -2.655 1.00 0.00 S ATOM 0 H CYS A 25 -8.341 -8.089 -1.078 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.833 -9.325 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.936 -10.169 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.658 -11.078 -1.256 1.00 0.00 H new ATOM 0 HG CYS A 25 -9.105 -11.028 -2.218 1.00 0.00 H new ATOM 318 N PHE A 26 -4.670 -7.357 -1.022 1.00 0.00 N ATOM 319 CA PHE A 26 -3.847 -6.258 -1.506 1.00 0.00 C ATOM 320 C PHE A 26 -2.392 -6.635 -1.243 1.00 0.00 C ATOM 321 O PHE A 26 -2.077 -7.010 -0.113 1.00 0.00 O ATOM 322 CB PHE A 26 -4.202 -4.959 -0.760 1.00 0.00 C ATOM 323 CG PHE A 26 -5.220 -4.063 -1.444 1.00 0.00 C ATOM 324 CD1 PHE A 26 -5.003 -3.606 -2.761 1.00 0.00 C ATOM 325 CD2 PHE A 26 -6.359 -3.629 -0.740 1.00 0.00 C ATOM 326 CE1 PHE A 26 -5.914 -2.719 -3.362 1.00 0.00 C ATOM 327 CE2 PHE A 26 -7.270 -2.746 -1.344 1.00 0.00 C ATOM 328 CZ PHE A 26 -7.045 -2.281 -2.652 1.00 0.00 C ATOM 0 H PHE A 26 -4.272 -7.802 -0.195 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.016 -6.088 -2.569 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.582 -5.221 0.227 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.286 -4.387 -0.608 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.134 -3.939 -3.310 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -6.533 -3.976 0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.744 -2.374 -4.371 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.146 -2.423 -0.802 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.738 -1.590 -3.109 1.00 0.00 H new ATOM 338 N GLN A 27 -1.520 -6.500 -2.246 1.00 0.00 N ATOM 339 CA GLN A 27 -0.091 -6.814 -2.210 1.00 0.00 C ATOM 340 C GLN A 27 0.201 -8.048 -1.355 1.00 0.00 C ATOM 341 O GLN A 27 0.860 -7.984 -0.311 1.00 0.00 O ATOM 342 CB GLN A 27 0.746 -5.588 -1.811 1.00 0.00 C ATOM 343 CG GLN A 27 2.262 -5.806 -1.991 1.00 0.00 C ATOM 344 CD GLN A 27 2.629 -6.009 -3.448 1.00 0.00 C ATOM 345 OE1 GLN A 27 2.781 -5.033 -4.176 1.00 0.00 O ATOM 346 NE2 GLN A 27 2.779 -7.228 -3.932 1.00 0.00 N ATOM 0 H GLN A 27 -1.811 -6.148 -3.158 1.00 0.00 H new ATOM 0 HA GLN A 27 0.216 -7.076 -3.223 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.434 -4.732 -2.410 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.542 -5.339 -0.770 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.803 -4.946 -1.596 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.576 -6.674 -1.412 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.652 -8.037 -3.324 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.022 -7.361 -4.914 1.00 0.00 H new ATOM 355 N ASP A 28 -0.342 -9.172 -1.805 1.00 0.00 N ATOM 356 CA ASP A 28 -0.233 -10.517 -1.237 1.00 0.00 C ATOM 357 C ASP A 28 -0.758 -10.680 0.186 1.00 0.00 C ATOM 358 O ASP A 28 -0.712 -11.791 0.713 1.00 0.00 O ATOM 359 CB ASP A 28 1.207 -11.046 -1.327 1.00 0.00 C ATOM 360 CG ASP A 28 1.879 -10.668 -2.636 1.00 0.00 C ATOM 361 OD1 ASP A 28 1.514 -11.277 -3.671 1.00 0.00 O ATOM 362 OD2 ASP A 28 2.707 -9.727 -2.622 1.00 0.00 O ATOM 0 H ASP A 28 -0.919 -9.170 -2.646 1.00 0.00 H new ATOM 0 HA ASP A 28 -0.897 -11.116 -1.860 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.790 -10.651 -0.495 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.200 -12.131 -1.225 1.00 0.00 H new ATOM 367 N SER A 29 -1.207 -9.616 0.846 1.00 0.00 N ATOM 368 CA SER A 29 -1.743 -9.651 2.196 1.00 0.00 C ATOM 369 C SER A 29 -3.193 -10.127 2.121 1.00 0.00 C ATOM 370 O SER A 29 -3.832 -10.033 1.066 1.00 0.00 O ATOM 371 CB SER A 29 -1.655 -8.240 2.781 1.00 0.00 C ATOM 372 OG SER A 29 -1.990 -8.218 4.149 1.00 0.00 O ATOM 0 H SER A 29 -1.206 -8.680 0.441 1.00 0.00 H new ATOM 0 HA SER A 29 -1.182 -10.332 2.836 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.644 -7.854 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.324 -7.577 2.232 1.00 0.00 H new ATOM 0 HG SER A 29 -2.462 -7.385 4.357 1.00 0.00 H new ATOM 378 N GLN A 30 -3.728 -10.601 3.244 1.00 0.00 N ATOM 379 CA GLN A 30 -5.091 -11.086 3.339 1.00 0.00 C ATOM 380 C GLN A 30 -5.712 -10.552 4.632 1.00 0.00 C ATOM 381 O GLN A 30 -5.279 -10.879 5.742 1.00 0.00 O ATOM 382 CB GLN A 30 -5.151 -12.614 3.135 1.00 0.00 C ATOM 383 CG GLN A 30 -4.417 -13.528 4.138 1.00 0.00 C ATOM 384 CD GLN A 30 -2.888 -13.492 4.049 1.00 0.00 C ATOM 385 OE1 GLN A 30 -2.295 -13.500 2.981 1.00 0.00 O ATOM 386 NE2 GLN A 30 -2.184 -13.454 5.167 1.00 0.00 N ATOM 0 H GLN A 30 -3.214 -10.657 4.123 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.711 -10.702 2.529 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.201 -12.905 3.131 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.756 -12.830 2.142 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.714 -13.246 5.148 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.751 -14.554 3.983 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.660 -13.447 6.069 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.165 -13.432 5.128 1.00 0.00 H new ATOM 395 N TRP A 31 -6.718 -9.688 4.501 1.00 0.00 N ATOM 396 CA TRP A 31 -7.426 -9.070 5.612 1.00 0.00 C ATOM 397 C TRP A 31 -8.905 -9.442 5.593 1.00 0.00 C ATOM 398 O TRP A 31 -9.488 -9.735 4.556 1.00 0.00 O ATOM 399 CB TRP A 31 -7.252 -7.542 5.572 1.00 0.00 C ATOM 400 CG TRP A 31 -5.925 -7.044 6.058 1.00 0.00 C ATOM 401 CD1 TRP A 31 -5.523 -7.038 7.349 1.00 0.00 C ATOM 402 CD2 TRP A 31 -4.828 -6.438 5.303 1.00 0.00 C ATOM 403 NE1 TRP A 31 -4.249 -6.525 7.443 1.00 0.00 N ATOM 404 CE2 TRP A 31 -3.758 -6.166 6.208 1.00 0.00 C ATOM 405 CE3 TRP A 31 -4.622 -6.087 3.950 1.00 0.00 C ATOM 406 CZ2 TRP A 31 -2.528 -5.644 5.784 1.00 0.00 C ATOM 407 CZ3 TRP A 31 -3.415 -5.494 3.526 1.00 0.00 C ATOM 408 CH2 TRP A 31 -2.363 -5.287 4.437 1.00 0.00 C ATOM 0 H TRP A 31 -7.070 -9.393 3.590 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.997 -9.446 6.541 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.398 -7.201 4.547 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -8.037 -7.086 6.175 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.114 -7.385 8.184 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -3.734 -6.424 8.317 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.403 -6.276 3.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.717 -5.518 6.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -3.297 -5.197 2.494 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.432 -4.855 4.101 1.00 0.00 H new ATOM 419 N HIS A 32 -9.501 -9.493 6.782 1.00 0.00 N ATOM 420 CA HIS A 32 -10.917 -9.787 6.967 1.00 0.00 C ATOM 421 C HIS A 32 -11.635 -8.446 6.838 1.00 0.00 C ATOM 422 O HIS A 32 -11.073 -7.463 7.325 1.00 0.00 O ATOM 423 CB HIS A 32 -11.186 -10.296 8.393 1.00 0.00 C ATOM 424 CG HIS A 32 -10.679 -11.665 8.773 1.00 0.00 C ATOM 425 ND1 HIS A 32 -10.323 -12.040 10.080 1.00 0.00 N ATOM 426 CD2 HIS A 32 -10.749 -12.776 7.991 1.00 0.00 C ATOM 427 CE1 HIS A 32 -10.330 -13.392 10.057 1.00 0.00 C ATOM 428 NE2 HIS A 32 -10.523 -13.849 8.814 1.00 0.00 N ATOM 0 H HIS A 32 -9.004 -9.328 7.657 1.00 0.00 H new ATOM 0 HA HIS A 32 -11.244 -10.539 6.249 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.754 -9.577 9.089 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.264 -10.285 8.552 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.944 -12.807 6.929 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.197 -14.019 10.926 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -10.505 -14.828 8.528 1.00 0.00 H new ATOM 436 N SER A 33 -12.864 -8.403 6.318 1.00 0.00 N ATOM 437 CA SER A 33 -13.648 -7.176 6.160 1.00 0.00 C ATOM 438 C SER A 33 -13.663 -6.371 7.466 1.00 0.00 C ATOM 439 O SER A 33 -13.240 -5.216 7.497 1.00 0.00 O ATOM 440 CB SER A 33 -15.061 -7.559 5.693 1.00 0.00 C ATOM 441 OG SER A 33 -15.914 -6.443 5.587 1.00 0.00 O ATOM 0 H SER A 33 -13.351 -9.236 5.989 1.00 0.00 H new ATOM 0 HA SER A 33 -13.195 -6.530 5.407 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.998 -8.058 4.726 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.490 -8.275 6.393 1.00 0.00 H new ATOM 0 HG SER A 33 -16.799 -6.736 5.286 1.00 0.00 H new ATOM 447 N GLU A 34 -14.039 -7.013 8.577 1.00 0.00 N ATOM 448 CA GLU A 34 -14.108 -6.365 9.887 1.00 0.00 C ATOM 449 C GLU A 34 -12.782 -5.751 10.338 1.00 0.00 C ATOM 450 O GLU A 34 -12.755 -4.793 11.115 1.00 0.00 O ATOM 451 CB GLU A 34 -14.561 -7.381 10.939 1.00 0.00 C ATOM 452 CG GLU A 34 -16.071 -7.572 10.942 1.00 0.00 C ATOM 453 CD GLU A 34 -16.570 -8.579 9.914 1.00 0.00 C ATOM 454 OE1 GLU A 34 -16.266 -9.783 10.070 1.00 0.00 O ATOM 455 OE2 GLU A 34 -17.302 -8.203 8.974 1.00 0.00 O ATOM 0 H GLU A 34 -14.304 -7.998 8.591 1.00 0.00 H new ATOM 0 HA GLU A 34 -14.824 -5.549 9.787 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -14.076 -8.338 10.749 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.237 -7.049 11.925 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -16.384 -7.896 11.935 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -16.549 -6.610 10.755 1.00 0.00 H new ATOM 462 N CYS A 35 -11.685 -6.365 9.912 1.00 0.00 N ATOM 463 CA CYS A 35 -10.324 -5.944 10.218 1.00 0.00 C ATOM 464 C CYS A 35 -9.684 -5.006 9.197 1.00 0.00 C ATOM 465 O CYS A 35 -8.554 -4.591 9.450 1.00 0.00 O ATOM 466 CB CYS A 35 -9.423 -7.143 10.551 1.00 0.00 C ATOM 467 SG CYS A 35 -9.455 -7.453 12.319 1.00 0.00 S ATOM 0 H CYS A 35 -11.720 -7.198 9.324 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.421 -5.329 11.113 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -9.763 -8.027 10.011 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.402 -6.944 10.226 1.00 0.00 H new ATOM 0 HG CYS A 35 -8.693 -8.470 12.595 1.00 0.00 H new ATOM 472 N PHE A 36 -10.307 -4.690 8.061 1.00 0.00 N ATOM 473 CA PHE A 36 -9.675 -3.770 7.123 1.00 0.00 C ATOM 474 C PHE A 36 -9.988 -2.386 7.711 1.00 0.00 C ATOM 475 O PHE A 36 -11.080 -1.836 7.510 1.00 0.00 O ATOM 476 CB PHE A 36 -10.227 -4.052 5.717 1.00 0.00 C ATOM 477 CG PHE A 36 -9.499 -3.360 4.582 1.00 0.00 C ATOM 478 CD1 PHE A 36 -8.186 -3.751 4.251 1.00 0.00 C ATOM 479 CD2 PHE A 36 -10.126 -2.335 3.845 1.00 0.00 C ATOM 480 CE1 PHE A 36 -7.498 -3.104 3.209 1.00 0.00 C ATOM 481 CE2 PHE A 36 -9.436 -1.689 2.802 1.00 0.00 C ATOM 482 CZ PHE A 36 -8.119 -2.068 2.489 1.00 0.00 C ATOM 0 H PHE A 36 -11.220 -5.046 7.776 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.596 -3.864 7.003 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -10.198 -5.128 5.543 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -11.275 -3.753 5.690 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.707 -4.549 4.799 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -11.139 -2.044 4.081 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.490 -3.404 2.961 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -9.919 -0.902 2.242 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.585 -1.564 1.697 1.00 0.00 H new ATOM 492 N ASN A 37 -9.002 -1.822 8.421 1.00 0.00 N ATOM 493 CA ASN A 37 -9.091 -0.540 9.105 1.00 0.00 C ATOM 494 C ASN A 37 -7.793 0.272 9.005 1.00 0.00 C ATOM 495 O ASN A 37 -6.717 -0.284 8.781 1.00 0.00 O ATOM 496 CB ASN A 37 -9.378 -0.809 10.597 1.00 0.00 C ATOM 497 CG ASN A 37 -10.692 -1.537 10.888 1.00 0.00 C ATOM 498 OD1 ASN A 37 -11.773 -0.974 10.809 1.00 0.00 O ATOM 499 ND2 ASN A 37 -10.656 -2.805 11.236 1.00 0.00 N ATOM 0 H ASN A 37 -8.091 -2.267 8.534 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.884 0.038 8.630 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.557 -1.397 11.008 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.384 0.144 11.127 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -11.523 -3.304 11.435 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.761 -3.289 11.306 1.00 0.00 H new ATOM 506 N CYS A 38 -7.884 1.585 9.260 1.00 0.00 N ATOM 507 CA CYS A 38 -6.764 2.530 9.225 1.00 0.00 C ATOM 508 C CYS A 38 -5.710 2.226 10.269 1.00 0.00 C ATOM 509 O CYS A 38 -6.049 1.924 11.410 1.00 0.00 O ATOM 510 CB CYS A 38 -7.206 4.000 9.473 1.00 0.00 C ATOM 511 SG CYS A 38 -5.805 5.124 9.243 1.00 0.00 S ATOM 0 H CYS A 38 -8.769 2.031 9.504 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.358 2.415 8.220 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.011 4.266 8.787 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.601 4.103 10.484 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.192 6.348 9.452 1.00 0.00 H new ATOM 516 N GLY A 39 -4.452 2.488 9.914 1.00 0.00 N ATOM 517 CA GLY A 39 -3.341 2.263 10.833 1.00 0.00 C ATOM 518 C GLY A 39 -3.298 3.315 11.947 1.00 0.00 C ATOM 519 O GLY A 39 -3.256 2.994 13.131 1.00 0.00 O ATOM 0 H GLY A 39 -4.180 2.854 9.002 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.430 1.270 11.274 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.402 2.282 10.279 1.00 0.00 H new ATOM 523 N LYS A 40 -3.382 4.590 11.552 1.00 0.00 N ATOM 524 CA LYS A 40 -3.313 5.775 12.413 1.00 0.00 C ATOM 525 C LYS A 40 -4.546 6.088 13.240 1.00 0.00 C ATOM 526 O LYS A 40 -4.441 6.830 14.208 1.00 0.00 O ATOM 527 CB LYS A 40 -3.026 7.012 11.533 1.00 0.00 C ATOM 528 CG LYS A 40 -1.549 7.162 11.183 1.00 0.00 C ATOM 529 CD LYS A 40 -1.238 8.571 10.651 1.00 0.00 C ATOM 530 CE LYS A 40 0.264 8.831 10.477 1.00 0.00 C ATOM 531 NZ LYS A 40 1.024 8.885 11.747 1.00 0.00 N ATOM 0 H LYS A 40 -3.507 4.836 10.570 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.524 5.542 13.129 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.607 6.940 10.613 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.364 7.908 12.054 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.942 6.963 12.066 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.274 6.420 10.434 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.738 8.709 9.692 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.652 9.311 11.336 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.686 8.047 9.848 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.399 9.773 9.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.019 9.114 11.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.617 9.617 12.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.971 7.962 12.223 1.00 0.00 H new ATOM 545 N CYS A 41 -5.725 5.617 12.833 1.00 0.00 N ATOM 546 CA CYS A 41 -6.941 5.919 13.575 1.00 0.00 C ATOM 547 C CYS A 41 -7.851 4.725 13.835 1.00 0.00 C ATOM 548 O CYS A 41 -8.889 4.917 14.466 1.00 0.00 O ATOM 549 CB CYS A 41 -7.713 7.000 12.822 1.00 0.00 C ATOM 550 SG CYS A 41 -8.906 6.370 11.635 1.00 0.00 S ATOM 0 H CYS A 41 -5.860 5.034 12.007 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.623 6.255 14.562 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.235 7.627 13.545 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.002 7.640 12.299 1.00 0.00 H new ATOM 0 HG CYS A 41 -9.507 7.365 11.054 1.00 0.00 H new ATOM 555 N SER A 42 -7.564 3.554 13.255 1.00 0.00 N ATOM 556 CA SER A 42 -8.375 2.345 13.475 1.00 0.00 C ATOM 557 C SER A 42 -9.768 2.303 12.809 1.00 0.00 C ATOM 558 O SER A 42 -10.417 1.269 12.923 1.00 0.00 O ATOM 559 CB SER A 42 -8.467 2.032 14.982 1.00 0.00 C ATOM 560 OG SER A 42 -7.209 2.153 15.618 1.00 0.00 O ATOM 0 H SER A 42 -6.773 3.415 12.626 1.00 0.00 H new ATOM 0 HA SER A 42 -7.830 1.561 12.949 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.179 2.710 15.452 1.00 0.00 H new ATOM 0 HB3 SER A 42 -8.850 1.021 15.121 1.00 0.00 H new ATOM 0 HG SER A 42 -7.304 1.950 16.572 1.00 0.00 H new ATOM 566 N VAL A 43 -10.217 3.336 12.076 1.00 0.00 N ATOM 567 CA VAL A 43 -11.531 3.355 11.402 1.00 0.00 C ATOM 568 C VAL A 43 -11.556 2.396 10.206 1.00 0.00 C ATOM 569 O VAL A 43 -10.543 2.293 9.507 1.00 0.00 O ATOM 570 CB VAL A 43 -11.881 4.792 10.941 1.00 0.00 C ATOM 571 CG1 VAL A 43 -11.165 5.246 9.648 1.00 0.00 C ATOM 572 CG2 VAL A 43 -13.373 4.995 10.686 1.00 0.00 C ATOM 0 H VAL A 43 -9.676 4.189 11.932 1.00 0.00 H new ATOM 0 HA VAL A 43 -12.280 3.021 12.120 1.00 0.00 H new ATOM 0 HB VAL A 43 -11.537 5.391 11.784 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -11.470 6.263 9.401 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.086 5.218 9.800 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -11.434 4.578 8.830 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -13.551 6.022 10.366 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -13.706 4.309 9.907 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -13.929 4.799 11.603 1.00 0.00 H new ATOM 582 N SER A 44 -12.700 1.780 9.906 1.00 0.00 N ATOM 583 CA SER A 44 -12.843 0.864 8.782 1.00 0.00 C ATOM 584 C SER A 44 -12.820 1.590 7.453 1.00 0.00 C ATOM 585 O SER A 44 -13.313 2.715 7.350 1.00 0.00 O ATOM 586 CB SER A 44 -14.175 0.128 8.881 1.00 0.00 C ATOM 587 OG SER A 44 -14.260 -0.615 10.075 1.00 0.00 O ATOM 0 H SER A 44 -13.558 1.906 10.443 1.00 0.00 H new ATOM 0 HA SER A 44 -12.002 0.172 8.828 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.994 0.846 8.837 1.00 0.00 H new ATOM 0 HB3 SER A 44 -14.289 -0.538 8.026 1.00 0.00 H new ATOM 0 HG SER A 44 -13.390 -1.022 10.270 1.00 0.00 H new ATOM 593 N LEU A 45 -12.322 0.897 6.427 1.00 0.00 N ATOM 594 CA LEU A 45 -12.236 1.422 5.064 1.00 0.00 C ATOM 595 C LEU A 45 -13.158 0.683 4.096 1.00 0.00 C ATOM 596 O LEU A 45 -13.259 1.105 2.948 1.00 0.00 O ATOM 597 CB LEU A 45 -10.794 1.381 4.537 1.00 0.00 C ATOM 598 CG LEU A 45 -9.711 1.942 5.469 1.00 0.00 C ATOM 599 CD1 LEU A 45 -8.349 1.871 4.756 1.00 0.00 C ATOM 600 CD2 LEU A 45 -10.006 3.381 5.926 1.00 0.00 C ATOM 0 H LEU A 45 -11.964 -0.053 6.521 1.00 0.00 H new ATOM 0 HA LEU A 45 -12.566 2.459 5.118 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.544 0.345 4.307 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.757 1.934 3.599 1.00 0.00 H new ATOM 0 HG LEU A 45 -9.697 1.331 6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.574 2.268 5.412 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.121 0.834 4.510 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.387 2.461 3.840 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -9.207 3.725 6.583 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.067 4.034 5.055 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.953 3.405 6.464 1.00 0.00 H new ATOM 612 N VAL A 46 -13.819 -0.400 4.513 1.00 0.00 N ATOM 613 CA VAL A 46 -14.729 -1.170 3.666 1.00 0.00 C ATOM 614 C VAL A 46 -15.962 -0.293 3.391 1.00 0.00 C ATOM 615 O VAL A 46 -16.885 -0.262 4.215 1.00 0.00 O ATOM 616 CB VAL A 46 -15.075 -2.513 4.348 1.00 0.00 C ATOM 617 CG1 VAL A 46 -15.963 -3.387 3.453 1.00 0.00 C ATOM 618 CG2 VAL A 46 -13.811 -3.306 4.698 1.00 0.00 C ATOM 0 H VAL A 46 -13.735 -0.770 5.460 1.00 0.00 H new ATOM 0 HA VAL A 46 -14.271 -1.428 2.711 1.00 0.00 H new ATOM 0 HB VAL A 46 -15.614 -2.263 5.262 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -16.186 -4.323 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -16.893 -2.861 3.238 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -15.442 -3.599 2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -14.091 -4.245 5.176 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -13.249 -3.516 3.788 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -13.192 -2.722 5.380 1.00 0.00 H new ATOM 628 N GLY A 47 -15.984 0.410 2.253 1.00 0.00 N ATOM 629 CA GLY A 47 -17.067 1.305 1.843 1.00 0.00 C ATOM 630 C GLY A 47 -16.692 2.787 1.936 1.00 0.00 C ATOM 631 O GLY A 47 -17.570 3.648 1.856 1.00 0.00 O ATOM 0 H GLY A 47 -15.225 0.369 1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -17.353 1.073 0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -17.941 1.118 2.468 1.00 0.00 H new ATOM 635 N LYS A 48 -15.407 3.110 2.134 1.00 0.00 N ATOM 636 CA LYS A 48 -14.931 4.487 2.243 1.00 0.00 C ATOM 637 C LYS A 48 -13.788 4.676 1.260 1.00 0.00 C ATOM 638 O LYS A 48 -12.958 3.778 1.115 1.00 0.00 O ATOM 639 CB LYS A 48 -14.564 4.822 3.705 1.00 0.00 C ATOM 640 CG LYS A 48 -15.669 4.373 4.685 1.00 0.00 C ATOM 641 CD LYS A 48 -15.544 4.915 6.112 1.00 0.00 C ATOM 642 CE LYS A 48 -16.647 4.230 6.933 1.00 0.00 C ATOM 643 NZ LYS A 48 -16.577 4.507 8.382 1.00 0.00 N ATOM 0 H LYS A 48 -14.666 2.414 2.223 1.00 0.00 H new ATOM 0 HA LYS A 48 -15.715 5.196 1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -13.625 4.334 3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -14.403 5.896 3.804 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.634 4.679 4.282 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -15.672 3.284 4.728 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.559 4.697 6.526 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -15.664 5.998 6.128 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -17.618 4.553 6.558 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -16.587 3.153 6.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -17.352 4.012 8.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -15.665 4.174 8.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -16.665 5.530 8.544 1.00 0.00 H new ATOM 657 N GLY A 49 -13.717 5.832 0.604 1.00 0.00 N ATOM 658 CA GLY A 49 -12.684 6.128 -0.374 1.00 0.00 C ATOM 659 C GLY A 49 -11.359 6.394 0.315 1.00 0.00 C ATOM 660 O GLY A 49 -11.076 7.541 0.672 1.00 0.00 O ATOM 0 H GLY A 49 -14.382 6.593 0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.579 5.292 -1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -12.974 6.996 -0.966 1.00 0.00 H new ATOM 664 N PHE A 50 -10.563 5.353 0.552 1.00 0.00 N ATOM 665 CA PHE A 50 -9.265 5.465 1.203 1.00 0.00 C ATOM 666 C PHE A 50 -8.183 5.805 0.175 1.00 0.00 C ATOM 667 O PHE A 50 -8.425 5.768 -1.031 1.00 0.00 O ATOM 668 CB PHE A 50 -8.949 4.167 1.960 1.00 0.00 C ATOM 669 CG PHE A 50 -8.824 2.917 1.105 1.00 0.00 C ATOM 670 CD1 PHE A 50 -9.966 2.147 0.813 1.00 0.00 C ATOM 671 CD2 PHE A 50 -7.571 2.519 0.601 1.00 0.00 C ATOM 672 CE1 PHE A 50 -9.870 1.016 -0.014 1.00 0.00 C ATOM 673 CE2 PHE A 50 -7.471 1.374 -0.212 1.00 0.00 C ATOM 674 CZ PHE A 50 -8.622 0.637 -0.534 1.00 0.00 C ATOM 0 H PHE A 50 -10.807 4.397 0.293 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.290 6.278 1.929 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.016 4.305 2.507 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -9.731 4.001 2.701 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -10.923 2.428 1.228 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -6.687 3.092 0.838 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -10.753 0.440 -0.249 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -6.508 1.062 -0.588 1.00 0.00 H new ATOM 0 HZ PHE A 50 -8.547 -0.223 -1.183 1.00 0.00 H new ATOM 684 N LEU A 51 -7.003 6.176 0.669 1.00 0.00 N ATOM 685 CA LEU A 51 -5.822 6.538 -0.103 1.00 0.00 C ATOM 686 C LEU A 51 -4.735 5.524 0.246 1.00 0.00 C ATOM 687 O LEU A 51 -4.772 4.932 1.334 1.00 0.00 O ATOM 688 CB LEU A 51 -5.282 7.935 0.285 1.00 0.00 C ATOM 689 CG LEU A 51 -6.099 9.196 -0.069 1.00 0.00 C ATOM 690 CD1 LEU A 51 -7.464 9.268 0.606 1.00 0.00 C ATOM 691 CD2 LEU A 51 -5.314 10.452 0.337 1.00 0.00 C ATOM 0 H LEU A 51 -6.839 6.234 1.674 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.084 6.548 -1.161 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.131 7.937 1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.300 8.044 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.266 9.141 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.972 10.184 0.304 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.062 8.407 0.309 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.335 9.265 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -5.894 11.340 0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.127 10.433 1.411 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.364 10.476 -0.197 1.00 0.00 H new ATOM 703 N THR A 52 -3.738 5.380 -0.622 1.00 0.00 N ATOM 704 CA THR A 52 -2.622 4.472 -0.411 1.00 0.00 C ATOM 705 C THR A 52 -1.324 5.245 -0.613 1.00 0.00 C ATOM 706 O THR A 52 -1.147 5.962 -1.608 1.00 0.00 O ATOM 707 CB THR A 52 -2.707 3.208 -1.282 1.00 0.00 C ATOM 708 OG1 THR A 52 -2.761 3.508 -2.664 1.00 0.00 O ATOM 709 CG2 THR A 52 -3.900 2.326 -0.904 1.00 0.00 C ATOM 0 H THR A 52 -3.684 5.897 -1.500 1.00 0.00 H new ATOM 0 HA THR A 52 -2.657 4.097 0.612 1.00 0.00 H new ATOM 0 HB THR A 52 -1.788 2.656 -1.085 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.812 2.675 -3.178 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.919 1.445 -1.546 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.807 2.015 0.137 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.824 2.889 -1.033 1.00 0.00 H new ATOM 717 N GLN A 53 -0.487 5.242 0.417 1.00 0.00 N ATOM 718 CA GLN A 53 0.817 5.874 0.439 1.00 0.00 C ATOM 719 C GLN A 53 1.715 4.956 1.256 1.00 0.00 C ATOM 720 O GLN A 53 1.220 4.230 2.112 1.00 0.00 O ATOM 721 CB GLN A 53 0.750 7.281 1.071 1.00 0.00 C ATOM 722 CG GLN A 53 2.124 7.973 1.220 1.00 0.00 C ATOM 723 CD GLN A 53 2.818 8.166 -0.126 1.00 0.00 C ATOM 724 OE1 GLN A 53 3.327 7.212 -0.712 1.00 0.00 O ATOM 725 NE2 GLN A 53 2.833 9.364 -0.673 1.00 0.00 N ATOM 0 H GLN A 53 -0.713 4.777 1.296 1.00 0.00 H new ATOM 0 HA GLN A 53 1.200 6.013 -0.572 1.00 0.00 H new ATOM 0 HB2 GLN A 53 0.102 7.911 0.461 1.00 0.00 H new ATOM 0 HB3 GLN A 53 0.286 7.204 2.054 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.991 8.942 1.701 1.00 0.00 H new ATOM 0 HG3 GLN A 53 2.761 7.377 1.874 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.410 10.153 -0.184 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.268 9.503 -1.585 1.00 0.00 H new ATOM 734 N ASN A 54 3.020 4.983 0.998 1.00 0.00 N ATOM 735 CA ASN A 54 4.029 4.220 1.720 1.00 0.00 C ATOM 736 C ASN A 54 3.689 2.739 1.938 1.00 0.00 C ATOM 737 O ASN A 54 4.050 2.153 2.960 1.00 0.00 O ATOM 738 CB ASN A 54 4.325 4.999 3.021 1.00 0.00 C ATOM 739 CG ASN A 54 5.407 6.027 2.763 1.00 0.00 C ATOM 740 OD1 ASN A 54 5.178 7.203 2.509 1.00 0.00 O ATOM 741 ND2 ASN A 54 6.623 5.545 2.712 1.00 0.00 N ATOM 0 H ASN A 54 3.416 5.558 0.254 1.00 0.00 H new ATOM 0 HA ASN A 54 4.930 4.141 1.111 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.419 5.491 3.376 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.642 4.311 3.805 1.00 0.00 H new ATOM 0 HD21 ASN A 54 7.402 6.152 2.457 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.792 4.562 2.927 1.00 0.00 H new ATOM 748 N LYS A 55 3.047 2.107 0.946 1.00 0.00 N ATOM 749 CA LYS A 55 2.636 0.697 0.991 1.00 0.00 C ATOM 750 C LYS A 55 1.692 0.444 2.179 1.00 0.00 C ATOM 751 O LYS A 55 1.686 -0.645 2.747 1.00 0.00 O ATOM 752 CB LYS A 55 3.863 -0.246 0.968 1.00 0.00 C ATOM 753 CG LYS A 55 4.807 -0.046 -0.232 1.00 0.00 C ATOM 754 CD LYS A 55 4.374 -0.867 -1.450 1.00 0.00 C ATOM 755 CE LYS A 55 5.333 -0.753 -2.637 1.00 0.00 C ATOM 756 NZ LYS A 55 5.291 0.582 -3.263 1.00 0.00 N ATOM 0 H LYS A 55 2.794 2.570 0.073 1.00 0.00 H new ATOM 0 HA LYS A 55 2.067 0.467 0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.431 -0.103 1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.511 -1.278 0.968 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.834 1.010 -0.499 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.820 -0.329 0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.290 -1.915 -1.161 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.382 -0.542 -1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.349 -0.963 -2.302 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.079 -1.509 -3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.956 0.612 -4.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.328 0.774 -3.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.559 1.303 -2.562 1.00 0.00 H new ATOM 770 N GLU A 56 0.914 1.450 2.570 1.00 0.00 N ATOM 771 CA GLU A 56 -0.053 1.408 3.653 1.00 0.00 C ATOM 772 C GLU A 56 -1.396 1.934 3.140 1.00 0.00 C ATOM 773 O GLU A 56 -1.494 2.583 2.094 1.00 0.00 O ATOM 774 CB GLU A 56 0.403 2.252 4.850 1.00 0.00 C ATOM 775 CG GLU A 56 1.575 1.682 5.654 1.00 0.00 C ATOM 776 CD GLU A 56 1.707 2.468 6.960 1.00 0.00 C ATOM 777 OE1 GLU A 56 2.428 3.492 7.013 1.00 0.00 O ATOM 778 OE2 GLU A 56 1.010 2.118 7.943 1.00 0.00 O ATOM 0 H GLU A 56 0.946 2.362 2.114 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.149 0.376 3.989 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.681 3.242 4.489 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.445 2.385 5.522 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.409 0.625 5.865 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.497 1.751 5.077 1.00 0.00 H new ATOM 785 N ILE A 57 -2.440 1.697 3.934 1.00 0.00 N ATOM 786 CA ILE A 57 -3.820 2.075 3.672 1.00 0.00 C ATOM 787 C ILE A 57 -4.227 3.163 4.679 1.00 0.00 C ATOM 788 O ILE A 57 -4.314 2.918 5.891 1.00 0.00 O ATOM 789 CB ILE A 57 -4.667 0.770 3.743 1.00 0.00 C ATOM 790 CG1 ILE A 57 -4.492 -0.020 5.080 1.00 0.00 C ATOM 791 CG2 ILE A 57 -4.328 -0.106 2.519 1.00 0.00 C ATOM 792 CD1 ILE A 57 -4.912 -1.495 5.062 1.00 0.00 C ATOM 0 H ILE A 57 -2.335 1.210 4.824 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.977 2.512 2.686 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.719 1.053 3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -3.443 0.033 5.373 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.065 0.489 5.855 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -4.914 -1.024 2.555 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.564 0.439 1.605 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -3.266 -0.353 2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -4.743 -1.933 6.046 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.969 -1.569 4.808 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -4.322 -2.032 4.319 1.00 0.00 H new ATOM 804 N PHE A 58 -4.628 4.350 4.205 1.00 0.00 N ATOM 805 CA PHE A 58 -5.012 5.458 5.082 1.00 0.00 C ATOM 806 C PHE A 58 -6.339 6.096 4.691 1.00 0.00 C ATOM 807 O PHE A 58 -6.616 6.299 3.511 1.00 0.00 O ATOM 808 CB PHE A 58 -3.908 6.514 5.153 1.00 0.00 C ATOM 809 CG PHE A 58 -2.662 6.022 5.845 1.00 0.00 C ATOM 810 CD1 PHE A 58 -2.739 5.657 7.201 1.00 0.00 C ATOM 811 CD2 PHE A 58 -1.443 5.923 5.151 1.00 0.00 C ATOM 812 CE1 PHE A 58 -1.620 5.140 7.860 1.00 0.00 C ATOM 813 CE2 PHE A 58 -0.308 5.447 5.825 1.00 0.00 C ATOM 814 CZ PHE A 58 -0.410 5.044 7.168 1.00 0.00 C ATOM 0 H PHE A 58 -4.694 4.566 3.210 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.150 5.026 6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.653 6.833 4.142 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -4.286 7.391 5.678 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.669 5.777 7.737 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.381 6.210 4.112 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.690 4.819 8.889 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.641 5.390 5.313 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.461 4.654 7.673 1.00 0.00 H new ATOM 824 N CYS A 59 -7.163 6.437 5.696 1.00 0.00 N ATOM 825 CA CYS A 59 -8.450 7.093 5.382 1.00 0.00 C ATOM 826 C CYS A 59 -8.132 8.556 5.170 1.00 0.00 C ATOM 827 O CYS A 59 -7.344 9.034 5.993 1.00 0.00 O ATOM 828 CB CYS A 59 -9.585 7.037 6.425 1.00 0.00 C ATOM 829 SG CYS A 59 -9.906 8.242 7.732 1.00 0.00 S ATOM 0 H CYS A 59 -6.978 6.281 6.687 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.843 6.538 4.530 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -10.508 6.980 5.848 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -9.467 6.080 6.933 1.00 0.00 H new ATOM 0 HG CYS A 59 -8.999 9.173 7.697 1.00 0.00 H new ATOM 834 N GLN A 60 -8.825 9.226 4.241 1.00 0.00 N ATOM 835 CA GLN A 60 -8.718 10.629 3.818 1.00 0.00 C ATOM 836 C GLN A 60 -8.255 11.543 4.952 1.00 0.00 C ATOM 837 O GLN A 60 -7.224 12.189 4.800 1.00 0.00 O ATOM 838 CB GLN A 60 -10.082 11.093 3.272 1.00 0.00 C ATOM 839 CG GLN A 60 -10.339 10.622 1.831 1.00 0.00 C ATOM 840 CD GLN A 60 -11.791 10.787 1.389 1.00 0.00 C ATOM 841 OE1 GLN A 60 -12.720 10.424 2.108 1.00 0.00 O ATOM 842 NE2 GLN A 60 -12.031 11.330 0.211 1.00 0.00 N ATOM 0 H GLN A 60 -9.553 8.747 3.710 1.00 0.00 H new ATOM 0 HA GLN A 60 -7.960 10.693 3.037 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -10.874 10.717 3.919 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -10.131 12.181 3.308 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -9.695 11.182 1.153 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -10.057 9.573 1.744 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -11.255 11.629 -0.380 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -12.992 11.451 -0.109 1.00 0.00 H new ATOM 851 N LYS A 61 -8.923 11.521 6.121 1.00 0.00 N ATOM 852 CA LYS A 61 -8.539 12.357 7.269 1.00 0.00 C ATOM 853 C LYS A 61 -7.032 12.286 7.564 1.00 0.00 C ATOM 854 O LYS A 61 -6.450 13.282 7.967 1.00 0.00 O ATOM 855 CB LYS A 61 -9.304 11.995 8.560 1.00 0.00 C ATOM 856 CG LYS A 61 -10.819 11.775 8.432 1.00 0.00 C ATOM 857 CD LYS A 61 -11.544 11.819 9.790 1.00 0.00 C ATOM 858 CE LYS A 61 -11.924 13.269 10.104 1.00 0.00 C ATOM 859 NZ LYS A 61 -12.346 13.493 11.502 1.00 0.00 N ATOM 0 H LYS A 61 -9.736 10.929 6.293 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.806 13.371 6.973 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.863 11.087 8.972 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.137 12.789 9.287 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -11.238 12.538 7.776 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -11.003 10.811 7.958 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -12.436 11.194 9.761 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.900 11.420 10.574 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.071 13.912 9.886 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -12.732 13.574 9.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.586 14.496 11.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -13.179 12.906 11.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.570 13.234 12.144 1.00 0.00 H new ATOM 873 N CYS A 62 -6.437 11.086 7.462 1.00 0.00 N ATOM 874 CA CYS A 62 -4.994 10.911 7.712 1.00 0.00 C ATOM 875 C CYS A 62 -4.142 11.326 6.505 1.00 0.00 C ATOM 876 O CYS A 62 -3.141 12.020 6.667 1.00 0.00 O ATOM 877 CB CYS A 62 -4.643 9.487 8.195 1.00 0.00 C ATOM 878 SG CYS A 62 -5.000 9.221 9.944 1.00 0.00 S ATOM 0 H CYS A 62 -6.927 10.228 7.210 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.745 11.588 8.529 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.201 8.762 7.603 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -3.585 9.300 8.014 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.863 8.257 10.069 1.00 0.00 H new ATOM 883 N GLY A 63 -4.521 10.942 5.284 1.00 0.00 N ATOM 884 CA GLY A 63 -3.777 11.289 4.072 1.00 0.00 C ATOM 885 C GLY A 63 -3.977 12.735 3.625 1.00 0.00 C ATOM 886 O GLY A 63 -3.680 13.069 2.478 1.00 0.00 O ATOM 0 H GLY A 63 -5.354 10.381 5.108 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -2.715 11.115 4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -4.082 10.623 3.265 1.00 0.00 H new ATOM 890 N SER A 64 -4.517 13.596 4.488 1.00 0.00 N ATOM 891 CA SER A 64 -4.743 15.006 4.230 1.00 0.00 C ATOM 892 C SER A 64 -3.388 15.689 4.512 1.00 0.00 C ATOM 893 O SER A 64 -3.295 16.604 5.329 1.00 0.00 O ATOM 894 CB SER A 64 -5.889 15.464 5.158 1.00 0.00 C ATOM 895 OG SER A 64 -6.408 16.749 4.854 1.00 0.00 O ATOM 0 H SER A 64 -4.818 13.313 5.420 1.00 0.00 H new ATOM 0 HA SER A 64 -5.051 15.252 3.214 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.698 14.736 5.103 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.530 15.464 6.187 1.00 0.00 H new ATOM 0 HG SER A 64 -7.128 16.968 5.481 1.00 0.00 H new