USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 MET CE :methyl 170:sc= -0.149 (180deg=-0.272) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -122:sc= 0.246 (180deg=0) USER MOD Set 1.3: A 51 TYR OH : rot 150:sc= -0.0126 USER MOD Single : A 1 LEU N :NH3+ -141:sc= -0.0314 (180deg=-0.29) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.36 K(o=-1.4,f=-2.7) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= -0.0172 (180deg=-0.144) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.171 USER MOD Single : A 46 SER OG : rot -25:sc= 1.21 USER MOD Single : A 50 LYS NZ :NH3+ 162:sc= 0.236 (180deg=-0.0745) USER MOD Single : A 55 ASN : amide:sc= 0.0747 K(o=0.075,f=-5.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.471 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.06 K(o=-2.1,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.705 14.534 -5.160 1.00 0.00 N ATOM 2 CA LEU A 1 2.701 14.000 -4.257 1.00 0.00 C ATOM 3 C LEU A 1 1.793 13.035 -5.023 1.00 0.00 C ATOM 4 O LEU A 1 0.616 13.321 -5.235 1.00 0.00 O ATOM 5 CB LEU A 1 1.945 15.135 -3.563 1.00 0.00 C ATOM 6 CG LEU A 1 2.800 16.114 -2.755 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.699 17.530 -3.326 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.432 16.067 -1.270 1.00 0.00 C ATOM 0 H1 LEU A 1 4.616 14.605 -4.663 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.806 13.902 -5.980 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.413 15.478 -5.484 1.00 0.00 H new ATOM 0 HA LEU A 1 3.174 13.428 -3.458 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.400 15.699 -4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.202 14.696 -2.897 1.00 0.00 H new ATOM 0 HG LEU A 1 3.842 15.807 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.316 18.206 -2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.048 17.532 -4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.661 17.863 -3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.054 16.772 -0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.383 16.335 -1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.597 15.060 -0.886 1.00 0.00 H new ATOM 20 N LYS A 2 2.375 11.912 -5.417 1.00 0.00 N ATOM 21 CA LYS A 2 1.634 10.904 -6.155 1.00 0.00 C ATOM 22 C LYS A 2 1.945 9.522 -5.576 1.00 0.00 C ATOM 23 O LYS A 2 3.061 9.272 -5.124 1.00 0.00 O ATOM 24 CB LYS A 2 1.917 11.020 -7.654 1.00 0.00 C ATOM 25 CG LYS A 2 3.389 10.736 -7.957 1.00 0.00 C ATOM 26 CD LYS A 2 3.672 10.852 -9.457 1.00 0.00 C ATOM 27 CE LYS A 2 5.142 10.554 -9.762 1.00 0.00 C ATOM 28 NZ LYS A 2 5.402 10.666 -11.214 1.00 0.00 N ATOM 0 H LYS A 2 3.352 11.678 -5.239 1.00 0.00 H new ATOM 0 HA LYS A 2 0.561 11.063 -6.044 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.287 10.319 -8.202 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.657 12.020 -8.001 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.019 11.437 -7.409 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.649 9.736 -7.610 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.035 10.158 -10.006 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.421 11.855 -9.802 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.781 11.249 -9.217 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.395 9.551 -9.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.404 10.461 -11.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.806 9.986 -11.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.180 11.631 -11.533 1.00 0.00 H new ATOM 42 N CYS A 3 0.938 8.661 -5.608 1.00 0.00 N ATOM 43 CA CYS A 3 1.091 7.312 -5.092 1.00 0.00 C ATOM 44 C CYS A 3 0.359 6.352 -6.033 1.00 0.00 C ATOM 45 O CYS A 3 -0.403 6.785 -6.896 1.00 0.00 O ATOM 46 CB CYS A 3 0.586 7.196 -3.653 1.00 0.00 C ATOM 47 SG CYS A 3 0.882 8.673 -2.614 1.00 0.00 S ATOM 0 H CYS A 3 0.013 8.872 -5.983 1.00 0.00 H new ATOM 0 HA CYS A 3 2.149 7.051 -5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.485 6.993 -3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.065 6.337 -3.183 1.00 0.00 H new ATOM 52 N LYS A 4 0.616 5.068 -5.834 1.00 0.00 N ATOM 53 CA LYS A 4 -0.009 4.044 -6.653 1.00 0.00 C ATOM 54 C LYS A 4 -1.238 3.495 -5.926 1.00 0.00 C ATOM 55 O LYS A 4 -1.304 3.527 -4.698 1.00 0.00 O ATOM 56 CB LYS A 4 1.010 2.969 -7.036 1.00 0.00 C ATOM 57 CG LYS A 4 2.177 3.574 -7.819 1.00 0.00 C ATOM 58 CD LYS A 4 3.113 2.481 -8.341 1.00 0.00 C ATOM 59 CE LYS A 4 4.181 3.069 -9.265 1.00 0.00 C ATOM 60 NZ LYS A 4 5.108 2.011 -9.724 1.00 0.00 N ATOM 0 H LYS A 4 1.249 4.713 -5.117 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.358 4.469 -7.594 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.385 2.481 -6.136 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.524 2.200 -7.637 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.794 4.159 -8.655 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.733 4.259 -7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.591 1.976 -7.502 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.536 1.729 -8.879 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.706 3.543 -10.124 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.737 3.846 -8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.827 2.427 -10.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.574 1.577 -8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.575 1.284 -10.243 1.00 0.00 H new ATOM 74 N LYS A 5 -2.182 3.003 -6.715 1.00 0.00 N ATOM 75 CA LYS A 5 -3.406 2.448 -6.162 1.00 0.00 C ATOM 76 C LYS A 5 -3.251 0.933 -6.011 1.00 0.00 C ATOM 77 O LYS A 5 -2.148 0.403 -6.138 1.00 0.00 O ATOM 78 CB LYS A 5 -4.612 2.861 -7.007 1.00 0.00 C ATOM 79 CG LYS A 5 -4.611 4.370 -7.263 1.00 0.00 C ATOM 80 CD LYS A 5 -6.004 4.858 -7.667 1.00 0.00 C ATOM 81 CE LYS A 5 -6.348 4.416 -9.091 1.00 0.00 C ATOM 82 NZ LYS A 5 -7.262 3.252 -9.065 1.00 0.00 N ATOM 0 H LYS A 5 -2.124 2.977 -7.733 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.591 2.851 -5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.595 2.327 -7.957 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.532 2.575 -6.498 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.284 4.895 -6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.896 4.609 -8.050 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.746 4.466 -6.971 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.046 5.945 -7.600 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.814 5.240 -9.631 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.436 4.158 -9.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.486 2.964 -10.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.804 2.462 -8.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.139 3.511 -8.570 1.00 0.00 H new ATOM 96 N LEU A 6 -4.371 0.279 -5.742 1.00 0.00 N ATOM 97 CA LEU A 6 -4.374 -1.164 -5.573 1.00 0.00 C ATOM 98 C LEU A 6 -3.626 -1.811 -6.740 1.00 0.00 C ATOM 99 O LEU A 6 -3.049 -2.887 -6.592 1.00 0.00 O ATOM 100 CB LEU A 6 -5.803 -1.680 -5.396 1.00 0.00 C ATOM 101 CG LEU A 6 -6.693 -0.878 -4.445 1.00 0.00 C ATOM 102 CD1 LEU A 6 -7.660 0.017 -5.222 1.00 0.00 C ATOM 103 CD2 LEU A 6 -7.426 -1.802 -3.470 1.00 0.00 C ATOM 0 H LEU A 6 -5.284 0.722 -5.637 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.845 -1.442 -4.662 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.282 -1.707 -6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.755 -2.708 -5.037 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.055 -0.223 -3.851 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.281 0.576 -4.522 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.094 0.713 -5.841 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.295 -0.600 -5.858 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.052 -1.207 -2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.051 -2.499 -4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.698 -2.360 -2.880 1.00 0.00 H new ATOM 115 N VAL A 7 -3.660 -1.128 -7.875 1.00 0.00 N ATOM 116 CA VAL A 7 -2.993 -1.623 -9.067 1.00 0.00 C ATOM 117 C VAL A 7 -1.680 -0.863 -9.264 1.00 0.00 C ATOM 118 O VAL A 7 -1.659 0.366 -9.233 1.00 0.00 O ATOM 119 CB VAL A 7 -3.930 -1.521 -10.272 1.00 0.00 C ATOM 120 CG1 VAL A 7 -3.174 -1.778 -11.577 1.00 0.00 C ATOM 121 CG2 VAL A 7 -5.116 -2.476 -10.127 1.00 0.00 C ATOM 0 H VAL A 7 -4.139 -0.236 -7.994 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.744 -2.678 -8.955 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.322 -0.505 -10.307 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.863 -1.700 -12.418 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.380 -1.040 -11.689 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.740 -2.778 -11.555 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.766 -2.383 -10.997 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.751 -3.501 -10.054 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.677 -2.226 -9.227 1.00 0.00 H new ATOM 131 N PRO A 8 -0.587 -1.647 -9.468 1.00 0.00 N ATOM 132 CA PRO A 8 0.727 -1.061 -9.671 1.00 0.00 C ATOM 133 C PRO A 8 0.850 -0.462 -11.073 1.00 0.00 C ATOM 134 O PRO A 8 1.768 0.311 -11.344 1.00 0.00 O ATOM 135 CB PRO A 8 1.707 -2.195 -9.420 1.00 0.00 C ATOM 136 CG PRO A 8 0.900 -3.477 -9.544 1.00 0.00 C ATOM 137 CD PRO A 8 -0.574 -3.106 -9.512 1.00 0.00 C ATOM 0 HA PRO A 8 0.924 -0.227 -8.998 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.522 -2.175 -10.144 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.157 -2.111 -8.431 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.144 -3.993 -10.473 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.140 -4.159 -8.728 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.096 -3.480 -10.393 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.071 -3.533 -8.641 1.00 0.00 H new ATOM 145 N LEU A 9 -0.087 -0.843 -11.929 1.00 0.00 N ATOM 146 CA LEU A 9 -0.094 -0.354 -13.297 1.00 0.00 C ATOM 147 C LEU A 9 -0.932 0.924 -13.373 1.00 0.00 C ATOM 148 O LEU A 9 -1.153 1.462 -14.457 1.00 0.00 O ATOM 149 CB LEU A 9 -0.560 -1.452 -14.256 1.00 0.00 C ATOM 150 CG LEU A 9 0.210 -2.772 -14.189 1.00 0.00 C ATOM 151 CD1 LEU A 9 -0.556 -3.890 -14.899 1.00 0.00 C ATOM 152 CD2 LEU A 9 1.628 -2.608 -14.741 1.00 0.00 C ATOM 0 H LEU A 9 -0.847 -1.485 -11.701 1.00 0.00 H new ATOM 0 HA LEU A 9 0.916 -0.093 -13.613 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.612 -1.657 -14.058 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.496 -1.068 -15.274 1.00 0.00 H new ATOM 0 HG LEU A 9 0.303 -3.061 -13.142 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.013 -4.817 -14.837 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.526 -4.027 -14.421 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.702 -3.623 -15.946 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.154 -3.561 -14.682 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.579 -2.285 -15.781 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.163 -1.861 -14.154 1.00 0.00 H new ATOM 164 N PHE A 10 -1.374 1.373 -12.208 1.00 0.00 N ATOM 165 CA PHE A 10 -2.182 2.578 -12.128 1.00 0.00 C ATOM 166 C PHE A 10 -1.687 3.498 -11.009 1.00 0.00 C ATOM 167 O PHE A 10 -1.398 3.038 -9.906 1.00 0.00 O ATOM 168 CB PHE A 10 -3.613 2.138 -11.814 1.00 0.00 C ATOM 169 CG PHE A 10 -4.467 1.867 -13.054 1.00 0.00 C ATOM 170 CD1 PHE A 10 -4.552 2.802 -14.038 1.00 0.00 C ATOM 171 CD2 PHE A 10 -5.141 0.692 -13.173 1.00 0.00 C ATOM 172 CE1 PHE A 10 -5.345 2.551 -15.189 1.00 0.00 C ATOM 173 CE2 PHE A 10 -5.934 0.441 -14.324 1.00 0.00 C ATOM 174 CZ PHE A 10 -6.019 1.376 -15.308 1.00 0.00 C ATOM 0 H PHE A 10 -1.188 0.924 -11.311 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.122 3.128 -13.067 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.579 1.235 -11.204 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.096 2.909 -11.214 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.017 3.735 -13.944 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.073 -0.051 -12.392 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.413 3.294 -15.970 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.469 -0.492 -14.418 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.622 1.185 -16.184 1.00 0.00 H new ATOM 184 N SER A 11 -1.604 4.780 -11.334 1.00 0.00 N ATOM 185 CA SER A 11 -1.149 5.767 -10.370 1.00 0.00 C ATOM 186 C SER A 11 -2.072 6.987 -10.395 1.00 0.00 C ATOM 187 O SER A 11 -2.665 7.300 -11.427 1.00 0.00 O ATOM 188 CB SER A 11 0.295 6.188 -10.653 1.00 0.00 C ATOM 189 OG SER A 11 0.540 6.351 -12.047 1.00 0.00 O ATOM 0 H SER A 11 -1.844 5.157 -12.251 1.00 0.00 H new ATOM 0 HA SER A 11 -1.180 5.316 -9.378 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.508 7.124 -10.136 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.977 5.439 -10.250 1.00 0.00 H new ATOM 0 HG SER A 11 1.472 6.621 -12.186 1.00 0.00 H new ATOM 195 N LYS A 12 -2.166 7.642 -9.247 1.00 0.00 N ATOM 196 CA LYS A 12 -3.007 8.820 -9.125 1.00 0.00 C ATOM 197 C LYS A 12 -2.388 9.780 -8.107 1.00 0.00 C ATOM 198 O LYS A 12 -1.865 9.349 -7.080 1.00 0.00 O ATOM 199 CB LYS A 12 -4.446 8.419 -8.795 1.00 0.00 C ATOM 200 CG LYS A 12 -5.366 8.636 -9.998 1.00 0.00 C ATOM 201 CD LYS A 12 -5.730 10.114 -10.151 1.00 0.00 C ATOM 202 CE LYS A 12 -6.707 10.322 -11.310 1.00 0.00 C ATOM 203 NZ LYS A 12 -7.041 11.756 -11.456 1.00 0.00 N ATOM 0 H LYS A 12 -1.674 7.379 -8.393 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.058 9.351 -10.075 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.475 7.372 -8.495 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.805 9.004 -7.948 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.874 8.283 -10.905 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.274 8.045 -9.877 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.175 10.480 -9.226 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.826 10.699 -10.323 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.267 9.949 -12.235 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.616 9.747 -11.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.705 11.879 -12.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.480 12.101 -10.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.173 12.297 -11.645 1.00 0.00 H new ATOM 217 N THR A 13 -2.466 11.063 -8.427 1.00 0.00 N ATOM 218 CA THR A 13 -1.920 12.088 -7.554 1.00 0.00 C ATOM 219 C THR A 13 -2.912 12.422 -6.438 1.00 0.00 C ATOM 220 O THR A 13 -4.107 12.567 -6.687 1.00 0.00 O ATOM 221 CB THR A 13 -1.547 13.295 -8.416 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.649 12.765 -9.387 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.708 14.323 -7.654 1.00 0.00 C ATOM 0 H THR A 13 -2.900 11.417 -9.280 1.00 0.00 H new ATOM 0 HA THR A 13 -1.018 11.739 -7.051 1.00 0.00 H new ATOM 0 HB THR A 13 -2.455 13.771 -8.785 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.358 13.481 -9.989 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.471 15.159 -8.312 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.271 14.686 -6.794 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.216 13.857 -7.312 1.00 0.00 H new ATOM 231 N CYS A 14 -2.379 12.533 -5.230 1.00 0.00 N ATOM 232 CA CYS A 14 -3.202 12.847 -4.074 1.00 0.00 C ATOM 233 C CYS A 14 -3.654 14.304 -4.188 1.00 0.00 C ATOM 234 O CYS A 14 -2.848 15.188 -4.476 1.00 0.00 O ATOM 235 CB CYS A 14 -2.461 12.580 -2.763 1.00 0.00 C ATOM 236 SG CYS A 14 -1.550 10.994 -2.705 1.00 0.00 S ATOM 0 H CYS A 14 -1.387 12.411 -5.027 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.077 12.197 -4.059 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.757 13.394 -2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.181 12.599 -1.945 1.00 0.00 H new ATOM 241 N PRO A 15 -4.976 14.516 -3.950 1.00 0.00 N ATOM 242 CA PRO A 15 -5.545 15.851 -4.023 1.00 0.00 C ATOM 243 C PRO A 15 -5.156 16.681 -2.797 1.00 0.00 C ATOM 244 O PRO A 15 -4.499 16.179 -1.887 1.00 0.00 O ATOM 245 CB PRO A 15 -7.045 15.634 -4.141 1.00 0.00 C ATOM 246 CG PRO A 15 -7.299 14.213 -3.664 1.00 0.00 C ATOM 247 CD PRO A 15 -5.960 13.494 -3.606 1.00 0.00 C ATOM 0 HA PRO A 15 -5.170 16.422 -4.873 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.593 16.354 -3.533 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.379 15.766 -5.170 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.772 14.219 -2.682 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.979 13.698 -4.342 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.774 13.083 -2.614 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.927 12.660 -4.308 1.00 0.00 H new ATOM 255 N ALA A 16 -5.578 17.937 -2.814 1.00 0.00 N ATOM 256 CA ALA A 16 -5.281 18.840 -1.716 1.00 0.00 C ATOM 257 C ALA A 16 -5.803 18.238 -0.410 1.00 0.00 C ATOM 258 O ALA A 16 -6.960 17.827 -0.331 1.00 0.00 O ATOM 259 CB ALA A 16 -5.889 20.214 -2.007 1.00 0.00 C ATOM 0 H ALA A 16 -6.123 18.350 -3.571 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.204 18.974 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.666 20.892 -1.183 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.465 20.612 -2.929 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.969 20.118 -2.116 1.00 0.00 H new ATOM 265 N GLY A 17 -4.925 18.204 0.581 1.00 0.00 N ATOM 266 CA GLY A 17 -5.283 17.658 1.879 1.00 0.00 C ATOM 267 C GLY A 17 -4.481 16.390 2.181 1.00 0.00 C ATOM 268 O GLY A 17 -4.000 16.206 3.298 1.00 0.00 O ATOM 0 H GLY A 17 -3.966 18.546 0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.099 18.402 2.654 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.349 17.432 1.901 1.00 0.00 H new ATOM 272 N LYS A 18 -4.363 15.548 1.165 1.00 0.00 N ATOM 273 CA LYS A 18 -3.629 14.302 1.307 1.00 0.00 C ATOM 274 C LYS A 18 -2.247 14.454 0.666 1.00 0.00 C ATOM 275 O LYS A 18 -2.140 14.766 -0.519 1.00 0.00 O ATOM 276 CB LYS A 18 -4.442 13.134 0.746 1.00 0.00 C ATOM 277 CG LYS A 18 -5.826 13.067 1.394 1.00 0.00 C ATOM 278 CD LYS A 18 -6.912 13.516 0.415 1.00 0.00 C ATOM 279 CE LYS A 18 -8.281 13.563 1.098 1.00 0.00 C ATOM 280 NZ LYS A 18 -9.323 13.998 0.141 1.00 0.00 N ATOM 0 H LYS A 18 -4.763 15.704 0.240 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.469 14.072 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.547 13.245 -0.333 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.910 12.199 0.920 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.028 12.048 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.847 13.700 2.281 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.665 14.501 0.019 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.948 12.832 -0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.531 12.579 1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.248 14.248 1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.245 14.024 0.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.091 14.947 -0.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.365 13.329 -0.654 1.00 0.00 H new ATOM 294 N ASN A 19 -1.226 14.225 1.478 1.00 0.00 N ATOM 295 CA ASN A 19 0.144 14.333 1.005 1.00 0.00 C ATOM 296 C ASN A 19 0.945 13.125 1.497 1.00 0.00 C ATOM 297 O ASN A 19 2.169 13.187 1.598 1.00 0.00 O ATOM 298 CB ASN A 19 0.816 15.597 1.546 1.00 0.00 C ATOM 299 CG ASN A 19 0.095 16.854 1.054 1.00 0.00 C ATOM 300 OD1 ASN A 19 -0.645 16.837 0.084 1.00 0.00 O ATOM 301 ND2 ASN A 19 0.352 17.941 1.775 1.00 0.00 N ATOM 0 H ASN A 19 -1.319 13.965 2.460 1.00 0.00 H new ATOM 0 HA ASN A 19 0.122 14.374 -0.084 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.815 15.576 2.636 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.858 15.623 1.229 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.081 18.831 1.528 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.982 17.885 2.575 1.00 0.00 H new ATOM 308 N LEU A 20 0.221 12.054 1.788 1.00 0.00 N ATOM 309 CA LEU A 20 0.848 10.834 2.266 1.00 0.00 C ATOM 310 C LEU A 20 0.262 9.637 1.516 1.00 0.00 C ATOM 311 O LEU A 20 -0.823 9.728 0.944 1.00 0.00 O ATOM 312 CB LEU A 20 0.723 10.728 3.787 1.00 0.00 C ATOM 313 CG LEU A 20 1.482 11.780 4.598 1.00 0.00 C ATOM 314 CD1 LEU A 20 0.959 11.848 6.034 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.990 11.526 4.549 1.00 0.00 C ATOM 0 H LEU A 20 -0.794 12.006 1.702 1.00 0.00 H new ATOM 0 HA LEU A 20 1.918 10.848 2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.333 10.788 4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.072 9.742 4.092 1.00 0.00 H new ATOM 0 HG LEU A 20 1.304 12.755 4.144 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.516 12.603 6.589 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.099 12.111 6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.087 10.878 6.514 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.506 12.288 5.133 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.207 10.542 4.964 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.333 11.568 3.515 1.00 0.00 H new ATOM 327 N CYS A 21 1.006 8.541 1.542 1.00 0.00 N ATOM 328 CA CYS A 21 0.574 7.326 0.871 1.00 0.00 C ATOM 329 C CYS A 21 0.338 6.249 1.931 1.00 0.00 C ATOM 330 O CYS A 21 1.262 5.865 2.647 1.00 0.00 O ATOM 331 CB CYS A 21 1.583 6.874 -0.187 1.00 0.00 C ATOM 332 SG CYS A 21 2.244 8.217 -1.240 1.00 0.00 S ATOM 0 H CYS A 21 1.906 8.469 2.017 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.356 7.516 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.416 6.380 0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.109 6.130 -0.827 1.00 0.00 H new ATOM 337 N TYR A 22 -0.904 5.793 2.000 1.00 0.00 N ATOM 338 CA TYR A 22 -1.273 4.768 2.961 1.00 0.00 C ATOM 339 C TYR A 22 -1.356 3.394 2.293 1.00 0.00 C ATOM 340 O TYR A 22 -1.725 3.290 1.124 1.00 0.00 O ATOM 341 CB TYR A 22 -2.660 5.155 3.478 1.00 0.00 C ATOM 342 CG TYR A 22 -3.814 4.557 2.672 1.00 0.00 C ATOM 343 CD1 TYR A 22 -4.080 3.204 2.746 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.590 5.369 1.870 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.166 2.641 1.988 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.676 4.806 1.112 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.911 3.469 1.207 1.00 0.00 C ATOM 348 OH TYR A 22 -6.937 2.937 0.491 1.00 0.00 O ATOM 0 H TYR A 22 -1.668 6.115 1.406 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.532 4.705 3.758 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.752 4.835 4.516 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.749 6.241 3.470 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.473 2.568 3.373 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.382 6.427 1.811 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.385 1.585 2.038 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.291 5.431 0.482 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.382 3.646 -0.020 1.00 0.00 H new ATOM 358 N LYS A 23 -1.006 2.375 3.064 1.00 0.00 N ATOM 359 CA LYS A 23 -1.037 1.012 2.561 1.00 0.00 C ATOM 360 C LYS A 23 -1.576 0.083 3.651 1.00 0.00 C ATOM 361 O LYS A 23 -1.188 0.193 4.813 1.00 0.00 O ATOM 362 CB LYS A 23 0.340 0.605 2.033 1.00 0.00 C ATOM 363 CG LYS A 23 1.329 0.397 3.181 1.00 0.00 C ATOM 364 CD LYS A 23 1.674 -1.085 3.346 1.00 0.00 C ATOM 365 CE LYS A 23 2.997 -1.419 2.654 1.00 0.00 C ATOM 366 NZ LYS A 23 2.912 -1.133 1.205 1.00 0.00 N ATOM 0 H LYS A 23 -0.700 2.466 4.033 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.715 0.935 1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.254 -0.313 1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.717 1.374 1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.238 0.967 2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.902 0.780 4.108 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.741 -1.331 4.406 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.875 -1.697 2.927 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.804 -0.836 3.099 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.240 -2.470 2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.741 -1.535 0.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.046 -1.559 0.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.889 -0.104 1.055 1.00 0.00 H new ATOM 380 N MET A 24 -2.463 -0.810 3.237 1.00 0.00 N ATOM 381 CA MET A 24 -3.059 -1.757 4.163 1.00 0.00 C ATOM 382 C MET A 24 -2.616 -3.187 3.846 1.00 0.00 C ATOM 383 O MET A 24 -2.808 -3.668 2.731 1.00 0.00 O ATOM 384 CB MET A 24 -4.584 -1.664 4.077 1.00 0.00 C ATOM 385 CG MET A 24 -5.241 -2.278 5.315 1.00 0.00 C ATOM 386 SD MET A 24 -6.804 -3.018 4.873 1.00 0.00 S ATOM 387 CE MET A 24 -7.793 -1.548 4.653 1.00 0.00 C ATOM 0 H MET A 24 -2.783 -0.897 2.272 1.00 0.00 H new ATOM 0 HA MET A 24 -2.727 -1.509 5.171 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.884 -0.620 3.982 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.934 -2.179 3.182 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.583 -3.030 5.751 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.394 -1.511 6.074 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.749 -1.817 4.204 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.966 -1.078 5.621 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.268 -0.851 4.000 1.00 0.00 H new ATOM 397 N PHE A 25 -2.031 -3.827 4.849 1.00 0.00 N ATOM 398 CA PHE A 25 -1.559 -5.192 4.691 1.00 0.00 C ATOM 399 C PHE A 25 -1.941 -6.047 5.901 1.00 0.00 C ATOM 400 O PHE A 25 -2.226 -5.518 6.974 1.00 0.00 O ATOM 401 CB PHE A 25 -0.034 -5.128 4.587 1.00 0.00 C ATOM 402 CG PHE A 25 0.674 -4.928 5.929 1.00 0.00 C ATOM 403 CD1 PHE A 25 1.017 -6.006 6.684 1.00 0.00 C ATOM 404 CD2 PHE A 25 0.959 -3.673 6.366 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.674 -5.820 7.929 1.00 0.00 C ATOM 406 CE2 PHE A 25 1.616 -3.487 7.612 1.00 0.00 C ATOM 407 CZ PHE A 25 1.959 -4.565 8.367 1.00 0.00 C ATOM 0 H PHE A 25 -1.874 -3.425 5.773 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.009 -5.642 3.806 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.328 -6.050 4.131 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.240 -4.312 3.918 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.790 -7.003 6.337 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.686 -2.817 5.766 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.947 -6.676 8.528 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.843 -2.490 7.959 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.458 -4.424 9.314 1.00 0.00 H new ATOM 417 N MET A 26 -1.933 -7.355 5.687 1.00 0.00 N ATOM 418 CA MET A 26 -2.275 -8.288 6.747 1.00 0.00 C ATOM 419 C MET A 26 -1.031 -8.701 7.536 1.00 0.00 C ATOM 420 O MET A 26 -0.003 -9.038 6.951 1.00 0.00 O ATOM 421 CB MET A 26 -2.931 -9.531 6.141 1.00 0.00 C ATOM 422 CG MET A 26 -4.449 -9.361 6.052 1.00 0.00 C ATOM 423 SD MET A 26 -4.916 -8.908 4.390 1.00 0.00 S ATOM 424 CE MET A 26 -6.660 -8.609 4.630 1.00 0.00 C ATOM 0 H MET A 26 -1.695 -7.790 4.796 1.00 0.00 H new ATOM 0 HA MET A 26 -2.968 -7.796 7.429 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.523 -9.714 5.147 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.694 -10.404 6.749 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.944 -10.289 6.338 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.779 -8.594 6.753 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.112 -8.314 3.683 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.139 -9.519 4.992 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.795 -7.812 5.361 1.00 0.00 H new ATOM 434 N VAL A 27 -1.165 -8.661 8.854 1.00 0.00 N ATOM 435 CA VAL A 27 -0.064 -9.026 9.730 1.00 0.00 C ATOM 436 C VAL A 27 0.239 -10.517 9.565 1.00 0.00 C ATOM 437 O VAL A 27 -0.086 -11.320 10.439 1.00 0.00 O ATOM 438 CB VAL A 27 -0.393 -8.639 11.173 1.00 0.00 C ATOM 439 CG1 VAL A 27 -1.518 -9.512 11.732 1.00 0.00 C ATOM 440 CG2 VAL A 27 0.852 -8.715 12.058 1.00 0.00 C ATOM 0 H VAL A 27 -2.019 -8.381 9.336 1.00 0.00 H new ATOM 0 HA VAL A 27 0.838 -8.478 9.459 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.740 -7.606 11.172 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.732 -9.216 12.759 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.413 -9.385 11.124 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.211 -10.558 11.712 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.591 -8.435 13.079 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.243 -9.732 12.050 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.611 -8.032 11.677 1.00 0.00 H new ATOM 450 N ALA A 28 0.858 -10.842 8.440 1.00 0.00 N ATOM 451 CA ALA A 28 1.208 -12.222 8.150 1.00 0.00 C ATOM 452 C ALA A 28 2.153 -12.261 6.947 1.00 0.00 C ATOM 453 O ALA A 28 3.129 -13.010 6.944 1.00 0.00 O ATOM 454 CB ALA A 28 -0.067 -13.034 7.916 1.00 0.00 C ATOM 0 H ALA A 28 1.126 -10.173 7.718 1.00 0.00 H new ATOM 0 HA ALA A 28 1.730 -12.671 8.995 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.196 -14.069 7.698 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.690 -12.998 8.809 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.616 -12.614 7.073 1.00 0.00 H new ATOM 460 N ALA A 29 1.830 -11.446 5.954 1.00 0.00 N ATOM 461 CA ALA A 29 2.638 -11.378 4.748 1.00 0.00 C ATOM 462 C ALA A 29 3.126 -9.942 4.547 1.00 0.00 C ATOM 463 O ALA A 29 2.589 -9.211 3.716 1.00 0.00 O ATOM 464 CB ALA A 29 1.823 -11.889 3.558 1.00 0.00 C ATOM 0 H ALA A 29 1.019 -10.827 5.960 1.00 0.00 H new ATOM 0 HA ALA A 29 3.517 -12.015 4.839 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.429 -11.838 2.653 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.525 -12.922 3.738 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.933 -11.271 3.434 1.00 0.00 H new ATOM 470 N PRO A 30 4.166 -9.572 5.341 1.00 0.00 N ATOM 471 CA PRO A 30 4.733 -8.236 5.258 1.00 0.00 C ATOM 472 C PRO A 30 5.593 -8.083 4.002 1.00 0.00 C ATOM 473 O PRO A 30 6.765 -7.721 4.088 1.00 0.00 O ATOM 474 CB PRO A 30 5.524 -8.064 6.544 1.00 0.00 C ATOM 475 CG PRO A 30 5.755 -9.466 7.083 1.00 0.00 C ATOM 476 CD PRO A 30 4.827 -10.411 6.336 1.00 0.00 C ATOM 0 HA PRO A 30 3.972 -7.461 5.167 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.471 -7.557 6.355 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.974 -7.455 7.262 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.795 -9.762 6.943 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.555 -9.501 8.154 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.383 -11.221 5.864 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.104 -10.871 7.010 1.00 0.00 H new ATOM 484 N HIS A 31 4.977 -8.366 2.863 1.00 0.00 N ATOM 485 CA HIS A 31 5.672 -8.265 1.591 1.00 0.00 C ATOM 486 C HIS A 31 4.680 -7.873 0.495 1.00 0.00 C ATOM 487 O HIS A 31 4.945 -6.966 -0.293 1.00 0.00 O ATOM 488 CB HIS A 31 6.422 -9.561 1.277 1.00 0.00 C ATOM 489 CG HIS A 31 7.083 -9.573 -0.081 1.00 0.00 C ATOM 490 ND1 HIS A 31 8.004 -8.619 -0.475 1.00 0.00 N ATOM 491 CD2 HIS A 31 6.947 -10.434 -1.130 1.00 0.00 C ATOM 492 CE1 HIS A 31 8.398 -8.902 -1.708 1.00 0.00 C ATOM 493 NE2 HIS A 31 7.742 -10.027 -2.113 1.00 0.00 N ATOM 0 H HIS A 31 4.004 -8.665 2.795 1.00 0.00 H new ATOM 0 HA HIS A 31 6.428 -7.481 1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.182 -9.724 2.041 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.725 -10.397 1.338 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.302 -11.300 -1.157 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.113 -8.340 -2.290 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.845 -10.481 -3.021 1.00 0.00 H new ATOM 501 N VAL A 32 3.556 -8.575 0.479 1.00 0.00 N ATOM 502 CA VAL A 32 2.523 -8.312 -0.508 1.00 0.00 C ATOM 503 C VAL A 32 1.423 -7.459 0.126 1.00 0.00 C ATOM 504 O VAL A 32 0.811 -7.863 1.113 1.00 0.00 O ATOM 505 CB VAL A 32 2.000 -9.631 -1.083 1.00 0.00 C ATOM 506 CG1 VAL A 32 0.946 -9.378 -2.163 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.148 -10.485 -1.626 1.00 0.00 C ATOM 0 H VAL A 32 3.338 -9.326 1.134 1.00 0.00 H new ATOM 0 HA VAL A 32 2.931 -7.746 -1.346 1.00 0.00 H new ATOM 0 HB VAL A 32 1.524 -10.185 -0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.591 -10.331 -2.555 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.109 -8.828 -1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.386 -8.795 -2.972 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.750 -11.416 -2.029 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.665 -9.940 -2.416 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.848 -10.708 -0.821 1.00 0.00 H new ATOM 517 N PRO A 33 1.200 -6.263 -0.482 1.00 0.00 N ATOM 518 CA PRO A 33 0.185 -5.349 0.013 1.00 0.00 C ATOM 519 C PRO A 33 -1.218 -5.837 -0.355 1.00 0.00 C ATOM 520 O PRO A 33 -1.367 -6.829 -1.066 1.00 0.00 O ATOM 521 CB PRO A 33 0.529 -4.005 -0.609 1.00 0.00 C ATOM 522 CG PRO A 33 1.438 -4.312 -1.787 1.00 0.00 C ATOM 523 CD PRO A 33 1.907 -5.751 -1.653 1.00 0.00 C ATOM 0 HA PRO A 33 0.176 -5.279 1.101 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.371 -3.484 -0.935 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.029 -3.357 0.112 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.905 -4.171 -2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.290 -3.633 -1.798 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.668 -6.330 -2.545 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.987 -5.805 -1.518 1.00 0.00 H new ATOM 531 N VAL A 34 -2.210 -5.116 0.147 1.00 0.00 N ATOM 532 CA VAL A 34 -3.596 -5.463 -0.120 1.00 0.00 C ATOM 533 C VAL A 34 -4.292 -4.280 -0.796 1.00 0.00 C ATOM 534 O VAL A 34 -4.874 -4.429 -1.870 1.00 0.00 O ATOM 535 CB VAL A 34 -4.284 -5.902 1.174 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.694 -6.426 0.895 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.447 -6.948 1.913 1.00 0.00 C ATOM 0 H VAL A 34 -2.082 -4.294 0.737 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.653 -6.309 -0.805 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.373 -5.028 1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.161 -6.731 1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.290 -5.639 0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.638 -7.282 0.222 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.959 -7.243 2.829 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.312 -7.822 1.276 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.473 -6.526 2.161 1.00 0.00 H new ATOM 547 N LYS A 35 -4.209 -3.132 -0.141 1.00 0.00 N ATOM 548 CA LYS A 35 -4.824 -1.925 -0.665 1.00 0.00 C ATOM 549 C LYS A 35 -3.781 -0.806 -0.713 1.00 0.00 C ATOM 550 O LYS A 35 -2.782 -0.853 0.003 1.00 0.00 O ATOM 551 CB LYS A 35 -6.073 -1.566 0.141 1.00 0.00 C ATOM 552 CG LYS A 35 -7.123 -2.675 0.049 1.00 0.00 C ATOM 553 CD LYS A 35 -7.650 -3.049 1.436 1.00 0.00 C ATOM 554 CE LYS A 35 -8.805 -4.046 1.333 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.161 -4.567 2.672 1.00 0.00 N ATOM 0 H LYS A 35 -3.725 -3.012 0.749 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.168 -2.086 -1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.802 -1.402 1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.493 -0.631 -0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.949 -2.347 -0.581 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.688 -3.554 -0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.845 -3.480 2.031 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.985 -2.151 1.956 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.672 -3.562 0.882 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.524 -4.871 0.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.072 -5.603 2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.520 -4.162 3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.141 -4.303 2.898 1.00 0.00 H new ATOM 569 N ARG A 36 -4.048 0.173 -1.565 1.00 0.00 N ATOM 570 CA ARG A 36 -3.146 1.301 -1.716 1.00 0.00 C ATOM 571 C ARG A 36 -3.919 2.544 -2.160 1.00 0.00 C ATOM 572 O ARG A 36 -4.575 2.532 -3.201 1.00 0.00 O ATOM 573 CB ARG A 36 -2.050 0.997 -2.740 1.00 0.00 C ATOM 574 CG ARG A 36 -1.206 -0.201 -2.300 1.00 0.00 C ATOM 575 CD ARG A 36 -0.094 -0.488 -3.311 1.00 0.00 C ATOM 576 NE ARG A 36 -0.579 -1.432 -4.342 1.00 0.00 N ATOM 577 CZ ARG A 36 0.218 -2.080 -5.202 1.00 0.00 C ATOM 578 NH1 ARG A 36 1.544 -1.891 -5.160 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.311 -2.918 -6.105 1.00 0.00 N ATOM 0 H ARG A 36 -4.877 0.208 -2.158 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.681 1.485 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.501 0.792 -3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.411 1.871 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.770 -0.003 -1.321 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.842 -1.080 -2.194 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.231 0.441 -3.780 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.773 -0.908 -2.801 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.583 -1.600 -4.402 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.947 -1.254 -4.473 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.150 -2.385 -5.815 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.320 -3.062 -6.137 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.296 -3.411 -6.760 1.00 0.00 H new ATOM 593 N GLY A 37 -3.817 3.587 -1.350 1.00 0.00 N ATOM 594 CA GLY A 37 -4.499 4.835 -1.647 1.00 0.00 C ATOM 595 C GLY A 37 -3.772 6.022 -1.011 1.00 0.00 C ATOM 596 O GLY A 37 -2.683 5.865 -0.461 1.00 0.00 O ATOM 0 H GLY A 37 -3.272 3.594 -0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.556 4.975 -2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.523 4.791 -1.277 1.00 0.00 H new ATOM 600 N CYS A 38 -4.403 7.183 -1.108 1.00 0.00 N ATOM 601 CA CYS A 38 -3.830 8.396 -0.550 1.00 0.00 C ATOM 602 C CYS A 38 -4.520 8.683 0.785 1.00 0.00 C ATOM 603 O CYS A 38 -5.577 8.124 1.074 1.00 0.00 O ATOM 604 CB CYS A 38 -3.947 9.574 -1.518 1.00 0.00 C ATOM 605 SG CYS A 38 -2.821 9.499 -2.959 1.00 0.00 S ATOM 0 H CYS A 38 -5.306 7.309 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.762 8.253 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.974 9.628 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.753 10.496 -0.971 1.00 0.00 H new ATOM 610 N ILE A 39 -3.895 9.555 1.562 1.00 0.00 N ATOM 611 CA ILE A 39 -4.436 9.923 2.860 1.00 0.00 C ATOM 612 C ILE A 39 -3.767 11.213 3.339 1.00 0.00 C ATOM 613 O ILE A 39 -2.756 11.637 2.780 1.00 0.00 O ATOM 614 CB ILE A 39 -4.304 8.760 3.845 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.363 8.851 4.946 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.887 8.683 4.417 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.756 7.460 5.446 1.00 0.00 C ATOM 0 H ILE A 39 -3.019 10.018 1.318 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.504 10.126 2.784 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.482 7.831 3.303 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.980 9.445 5.776 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.245 9.367 4.566 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.821 7.848 5.114 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.175 8.535 3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.655 9.611 4.940 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.510 7.554 6.228 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.162 6.877 4.619 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.877 6.956 5.848 1.00 0.00 H new ATOM 629 N ASP A 40 -4.357 11.801 4.369 1.00 0.00 N ATOM 630 CA ASP A 40 -3.831 13.034 4.930 1.00 0.00 C ATOM 631 C ASP A 40 -3.247 12.750 6.315 1.00 0.00 C ATOM 632 O ASP A 40 -2.075 13.026 6.567 1.00 0.00 O ATOM 633 CB ASP A 40 -4.934 14.082 5.087 1.00 0.00 C ATOM 634 CG ASP A 40 -6.241 13.561 5.688 1.00 0.00 C ATOM 635 OD1 ASP A 40 -6.962 12.854 4.952 1.00 0.00 O ATOM 636 OD2 ASP A 40 -6.488 13.881 6.871 1.00 0.00 O ATOM 0 H ASP A 40 -5.195 11.446 4.830 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.067 13.414 4.252 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.560 14.890 5.715 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.148 14.512 4.108 1.00 0.00 H new ATOM 641 N VAL A 41 -4.092 12.203 7.177 1.00 0.00 N ATOM 642 CA VAL A 41 -3.674 11.880 8.531 1.00 0.00 C ATOM 643 C VAL A 41 -3.478 10.367 8.652 1.00 0.00 C ATOM 644 O VAL A 41 -4.387 9.594 8.355 1.00 0.00 O ATOM 645 CB VAL A 41 -4.685 12.434 9.537 1.00 0.00 C ATOM 646 CG1 VAL A 41 -5.950 11.575 9.572 1.00 0.00 C ATOM 647 CG2 VAL A 41 -4.063 12.552 10.930 1.00 0.00 C ATOM 0 H VAL A 41 -5.063 11.975 6.964 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.718 12.351 8.758 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.969 13.435 9.211 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.652 11.990 10.295 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.410 11.565 8.584 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.691 10.557 9.862 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.802 12.948 11.626 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.737 11.568 11.268 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.206 13.224 10.890 1.00 0.00 H new ATOM 657 N CYS A 42 -2.285 9.990 9.088 1.00 0.00 N ATOM 658 CA CYS A 42 -1.958 8.584 9.252 1.00 0.00 C ATOM 659 C CYS A 42 -2.764 8.038 10.433 1.00 0.00 C ATOM 660 O CYS A 42 -2.614 8.505 11.561 1.00 0.00 O ATOM 661 CB CYS A 42 -0.455 8.370 9.440 1.00 0.00 C ATOM 662 SG CYS A 42 0.081 6.621 9.416 1.00 0.00 S ATOM 0 H CYS A 42 -1.533 10.634 9.333 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.225 8.038 8.347 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.075 8.908 8.655 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.155 8.814 10.389 1.00 0.00 H new ATOM 667 N PRO A 43 -3.623 7.029 10.125 1.00 0.00 N ATOM 668 CA PRO A 43 -4.452 6.415 11.148 1.00 0.00 C ATOM 669 C PRO A 43 -3.626 5.485 12.038 1.00 0.00 C ATOM 670 O PRO A 43 -2.433 5.296 11.806 1.00 0.00 O ATOM 671 CB PRO A 43 -5.546 5.687 10.382 1.00 0.00 C ATOM 672 CG PRO A 43 -5.028 5.532 8.962 1.00 0.00 C ATOM 673 CD PRO A 43 -3.827 6.450 8.801 1.00 0.00 C ATOM 0 HA PRO A 43 -4.882 7.144 11.835 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.756 4.715 10.829 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.477 6.253 10.398 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.746 4.497 8.770 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.805 5.790 8.242 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.948 5.897 8.471 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.016 7.223 8.056 1.00 0.00 H new ATOM 681 N LYS A 44 -4.293 4.930 13.040 1.00 0.00 N ATOM 682 CA LYS A 44 -3.635 4.024 13.966 1.00 0.00 C ATOM 683 C LYS A 44 -3.696 2.600 13.411 1.00 0.00 C ATOM 684 O LYS A 44 -4.587 2.273 12.629 1.00 0.00 O ATOM 685 CB LYS A 44 -4.232 4.165 15.368 1.00 0.00 C ATOM 686 CG LYS A 44 -3.349 3.479 16.412 1.00 0.00 C ATOM 687 CD LYS A 44 -3.801 3.832 17.830 1.00 0.00 C ATOM 688 CE LYS A 44 -2.944 3.112 18.874 1.00 0.00 C ATOM 689 NZ LYS A 44 -3.389 3.464 20.241 1.00 0.00 N ATOM 0 H LYS A 44 -5.282 5.090 13.231 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.581 4.281 14.066 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.341 5.221 15.616 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.230 3.728 15.387 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.388 2.399 16.273 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.311 3.782 16.271 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.733 4.910 17.979 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.848 3.557 17.961 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.013 2.034 18.729 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.897 3.385 18.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.797 2.967 20.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.301 4.491 20.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.382 3.182 20.366 1.00 0.00 H new ATOM 703 N SER A 45 -2.738 1.791 13.839 1.00 0.00 N ATOM 704 CA SER A 45 -2.672 0.409 13.394 1.00 0.00 C ATOM 705 C SER A 45 -3.372 -0.500 14.406 1.00 0.00 C ATOM 706 O SER A 45 -3.623 -0.095 15.540 1.00 0.00 O ATOM 707 CB SER A 45 -1.222 -0.037 13.194 1.00 0.00 C ATOM 708 OG SER A 45 -0.738 0.288 11.894 1.00 0.00 O ATOM 0 H SER A 45 -2.001 2.066 14.489 1.00 0.00 H new ATOM 0 HA SER A 45 -3.182 0.334 12.434 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.590 0.437 13.945 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.149 -1.113 13.349 1.00 0.00 H new ATOM 0 HG SER A 45 0.191 -0.011 11.807 1.00 0.00 H new ATOM 714 N SER A 46 -3.668 -1.712 13.960 1.00 0.00 N ATOM 715 CA SER A 46 -4.334 -2.682 14.813 1.00 0.00 C ATOM 716 C SER A 46 -3.490 -3.954 14.918 1.00 0.00 C ATOM 717 O SER A 46 -2.393 -4.023 14.364 1.00 0.00 O ATOM 718 CB SER A 46 -5.730 -3.014 14.283 1.00 0.00 C ATOM 719 OG SER A 46 -5.678 -3.818 13.108 1.00 0.00 O ATOM 0 H SER A 46 -3.459 -2.045 13.019 1.00 0.00 H new ATOM 0 HA SER A 46 -4.446 -2.245 15.805 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.296 -3.536 15.055 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.265 -2.089 14.066 1.00 0.00 H new ATOM 0 HG SER A 46 -4.823 -3.674 12.651 1.00 0.00 H new ATOM 725 N LEU A 47 -4.033 -4.929 15.631 1.00 0.00 N ATOM 726 CA LEU A 47 -3.344 -6.195 15.815 1.00 0.00 C ATOM 727 C LEU A 47 -3.643 -7.112 14.628 1.00 0.00 C ATOM 728 O LEU A 47 -2.943 -8.099 14.409 1.00 0.00 O ATOM 729 CB LEU A 47 -3.701 -6.807 17.171 1.00 0.00 C ATOM 730 CG LEU A 47 -3.446 -5.925 18.394 1.00 0.00 C ATOM 731 CD1 LEU A 47 -3.972 -6.588 19.669 1.00 0.00 C ATOM 732 CD2 LEU A 47 -1.964 -5.560 18.508 1.00 0.00 C ATOM 0 H LEU A 47 -4.943 -4.868 16.089 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.265 -6.042 15.835 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.756 -7.079 17.158 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.135 -7.731 17.290 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.998 -4.994 18.264 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.778 -5.939 20.523 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.045 -6.754 19.576 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.468 -7.543 19.817 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.810 -4.933 19.386 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.372 -6.470 18.604 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.653 -5.017 17.615 1.00 0.00 H new ATOM 744 N LEU A 48 -4.685 -6.752 13.892 1.00 0.00 N ATOM 745 CA LEU A 48 -5.085 -7.530 12.732 1.00 0.00 C ATOM 746 C LEU A 48 -4.401 -6.967 11.484 1.00 0.00 C ATOM 747 O LEU A 48 -3.538 -7.618 10.899 1.00 0.00 O ATOM 748 CB LEU A 48 -6.611 -7.585 12.625 1.00 0.00 C ATOM 749 CG LEU A 48 -7.173 -8.432 11.481 1.00 0.00 C ATOM 750 CD1 LEU A 48 -6.979 -9.924 11.757 1.00 0.00 C ATOM 751 CD2 LEU A 48 -8.638 -8.085 11.210 1.00 0.00 C ATOM 0 H LEU A 48 -5.264 -5.933 14.077 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.757 -8.564 12.836 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.008 -7.970 13.564 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.985 -6.567 12.515 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.614 -8.197 10.575 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.387 -10.503 10.929 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.916 -10.139 11.861 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.496 -10.194 12.678 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.013 -8.701 10.393 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.228 -8.273 12.107 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.718 -7.033 10.937 1.00 0.00 H new ATOM 763 N VAL A 49 -4.813 -5.764 11.115 1.00 0.00 N ATOM 764 CA VAL A 49 -4.251 -5.106 9.947 1.00 0.00 C ATOM 765 C VAL A 49 -3.274 -4.019 10.401 1.00 0.00 C ATOM 766 O VAL A 49 -3.289 -3.611 11.561 1.00 0.00 O ATOM 767 CB VAL A 49 -5.374 -4.567 9.059 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.119 -5.709 8.363 1.00 0.00 C ATOM 769 CG2 VAL A 49 -6.338 -3.693 9.863 1.00 0.00 C ATOM 0 H VAL A 49 -5.529 -5.227 11.604 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.689 -5.817 9.341 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.921 -3.944 8.288 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.912 -5.298 7.738 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.423 -6.273 7.742 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.553 -6.370 9.113 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.126 -3.323 9.208 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.780 -4.283 10.666 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.795 -2.850 10.289 1.00 0.00 H new ATOM 779 N LYS A 50 -2.448 -3.582 9.462 1.00 0.00 N ATOM 780 CA LYS A 50 -1.466 -2.550 9.750 1.00 0.00 C ATOM 781 C LYS A 50 -1.441 -1.540 8.602 1.00 0.00 C ATOM 782 O LYS A 50 -1.331 -1.921 7.437 1.00 0.00 O ATOM 783 CB LYS A 50 -0.102 -3.177 10.048 1.00 0.00 C ATOM 784 CG LYS A 50 0.041 -3.498 11.537 1.00 0.00 C ATOM 785 CD LYS A 50 1.335 -4.266 11.810 1.00 0.00 C ATOM 786 CE LYS A 50 1.514 -4.523 13.308 1.00 0.00 C ATOM 787 NZ LYS A 50 0.409 -5.361 13.825 1.00 0.00 N ATOM 0 H LYS A 50 -2.438 -3.924 8.501 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.743 -2.002 10.650 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.019 -4.089 9.463 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.691 -2.494 9.742 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.034 -2.573 12.114 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.813 -4.088 11.869 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.319 -5.215 11.274 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.185 -3.700 11.430 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.468 -5.018 13.487 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.541 -3.575 13.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.686 -5.777 14.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.440 -4.774 13.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.203 -6.121 13.146 1.00 0.00 H new ATOM 801 N TYR A 51 -1.546 -0.271 8.969 1.00 0.00 N ATOM 802 CA TYR A 51 -1.536 0.796 7.984 1.00 0.00 C ATOM 803 C TYR A 51 -0.221 1.576 8.032 1.00 0.00 C ATOM 804 O TYR A 51 -0.032 2.429 8.898 1.00 0.00 O ATOM 805 CB TYR A 51 -2.684 1.733 8.366 1.00 0.00 C ATOM 806 CG TYR A 51 -4.067 1.082 8.297 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.522 0.314 9.350 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.861 1.264 7.183 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.823 -0.298 9.285 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.163 0.652 7.118 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.580 -0.099 8.172 1.00 0.00 C ATOM 812 OH TYR A 51 -7.809 -0.677 8.111 1.00 0.00 O ATOM 0 H TYR A 51 -1.638 0.042 9.935 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.644 0.390 6.978 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.517 2.102 9.378 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.668 2.599 7.705 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.902 0.172 10.223 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.506 1.866 6.360 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.190 -0.902 10.102 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.794 0.786 6.252 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.405 -0.122 7.566 1.00 0.00 H new ATOM 822 N VAL A 52 0.655 1.254 7.091 1.00 0.00 N ATOM 823 CA VAL A 52 1.948 1.914 7.015 1.00 0.00 C ATOM 824 C VAL A 52 1.835 3.145 6.114 1.00 0.00 C ATOM 825 O VAL A 52 1.335 3.055 4.994 1.00 0.00 O ATOM 826 CB VAL A 52 3.014 0.923 6.544 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.243 1.656 6.003 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.400 -0.042 7.666 1.00 0.00 C ATOM 0 H VAL A 52 0.495 0.545 6.375 1.00 0.00 H new ATOM 0 HA VAL A 52 2.259 2.261 8.001 1.00 0.00 H new ATOM 0 HB VAL A 52 2.589 0.336 5.730 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.985 0.928 5.675 1.00 0.00 H new ATOM 0 HG12 VAL A 52 3.951 2.282 5.160 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.669 2.280 6.788 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.159 -0.735 7.304 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.796 0.522 8.511 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.520 -0.601 7.984 1.00 0.00 H new ATOM 838 N CYS A 53 2.309 4.266 6.636 1.00 0.00 N ATOM 839 CA CYS A 53 2.268 5.514 5.892 1.00 0.00 C ATOM 840 C CYS A 53 3.706 5.941 5.591 1.00 0.00 C ATOM 841 O CYS A 53 4.607 5.717 6.399 1.00 0.00 O ATOM 842 CB CYS A 53 1.498 6.598 6.648 1.00 0.00 C ATOM 843 SG CYS A 53 0.002 6.009 7.522 1.00 0.00 S ATOM 0 H CYS A 53 2.724 4.337 7.565 1.00 0.00 H new ATOM 0 HA CYS A 53 1.730 5.365 4.956 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.167 7.060 7.374 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.207 7.376 5.942 1.00 0.00 H new ATOM 848 N CYS A 54 3.878 6.548 4.426 1.00 0.00 N ATOM 849 CA CYS A 54 5.191 7.008 4.008 1.00 0.00 C ATOM 850 C CYS A 54 5.033 8.385 3.358 1.00 0.00 C ATOM 851 O CYS A 54 4.054 8.636 2.658 1.00 0.00 O ATOM 852 CB CYS A 54 5.868 6.009 3.068 1.00 0.00 C ATOM 853 SG CYS A 54 4.742 5.181 1.887 1.00 0.00 S ATOM 0 H CYS A 54 3.129 6.732 3.758 1.00 0.00 H new ATOM 0 HA CYS A 54 5.844 7.089 4.877 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.643 6.529 2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.366 5.247 3.668 1.00 0.00 H new ATOM 858 N ASN A 55 6.013 9.240 3.614 1.00 0.00 N ATOM 859 CA ASN A 55 5.995 10.584 3.063 1.00 0.00 C ATOM 860 C ASN A 55 6.926 10.646 1.850 1.00 0.00 C ATOM 861 O ASN A 55 7.714 11.581 1.715 1.00 0.00 O ATOM 862 CB ASN A 55 6.487 11.607 4.089 1.00 0.00 C ATOM 863 CG ASN A 55 7.933 11.321 4.498 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.422 10.206 4.409 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.589 12.386 4.949 1.00 0.00 N ATOM 0 H ASN A 55 6.824 9.028 4.195 1.00 0.00 H new ATOM 0 HA ASN A 55 4.968 10.819 2.783 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.416 12.611 3.670 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.845 11.582 4.969 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.561 12.298 5.246 1.00 0.00 H new ATOM 0 HD22 ASN A 55 8.120 13.291 4.998 1.00 0.00 H new ATOM 872 N THR A 56 6.803 9.638 0.998 1.00 0.00 N ATOM 873 CA THR A 56 7.624 9.566 -0.199 1.00 0.00 C ATOM 874 C THR A 56 6.769 9.183 -1.409 1.00 0.00 C ATOM 875 O THR A 56 5.749 8.511 -1.265 1.00 0.00 O ATOM 876 CB THR A 56 8.769 8.588 0.071 1.00 0.00 C ATOM 877 OG1 THR A 56 8.221 7.660 1.003 1.00 0.00 O ATOM 878 CG2 THR A 56 9.927 9.239 0.830 1.00 0.00 C ATOM 0 H THR A 56 6.148 8.865 1.113 1.00 0.00 H new ATOM 0 HA THR A 56 8.057 10.536 -0.441 1.00 0.00 H new ATOM 0 HB THR A 56 9.134 8.187 -0.874 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.897 6.988 1.232 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.713 8.502 0.996 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.325 10.068 0.245 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.569 9.611 1.790 1.00 0.00 H new ATOM 886 N ASP A 57 7.218 9.625 -2.574 1.00 0.00 N ATOM 887 CA ASP A 57 6.508 9.337 -3.808 1.00 0.00 C ATOM 888 C ASP A 57 6.689 7.859 -4.163 1.00 0.00 C ATOM 889 O ASP A 57 7.728 7.270 -3.867 1.00 0.00 O ATOM 890 CB ASP A 57 7.055 10.172 -4.967 1.00 0.00 C ATOM 891 CG ASP A 57 6.956 11.687 -4.776 1.00 0.00 C ATOM 892 OD1 ASP A 57 5.860 12.223 -5.051 1.00 0.00 O ATOM 893 OD2 ASP A 57 7.978 12.274 -4.360 1.00 0.00 O ATOM 0 H ASP A 57 8.065 10.181 -2.689 1.00 0.00 H new ATOM 0 HA ASP A 57 5.456 9.578 -3.655 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.101 9.908 -5.123 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.519 9.900 -5.876 1.00 0.00 H new ATOM 898 N LYS A 58 5.664 7.304 -4.791 1.00 0.00 N ATOM 899 CA LYS A 58 5.697 5.907 -5.189 1.00 0.00 C ATOM 900 C LYS A 58 6.376 5.085 -4.091 1.00 0.00 C ATOM 901 O LYS A 58 7.248 4.265 -4.374 1.00 0.00 O ATOM 902 CB LYS A 58 6.353 5.757 -6.563 1.00 0.00 C ATOM 903 CG LYS A 58 7.862 5.995 -6.480 1.00 0.00 C ATOM 904 CD LYS A 58 8.239 7.342 -7.100 1.00 0.00 C ATOM 905 CE LYS A 58 9.691 7.704 -6.783 1.00 0.00 C ATOM 906 NZ LYS A 58 10.069 8.968 -7.455 1.00 0.00 N ATOM 0 H LYS A 58 4.805 7.796 -5.034 1.00 0.00 H new ATOM 0 HA LYS A 58 4.685 5.518 -5.300 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.160 4.758 -6.955 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.908 6.465 -7.262 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.181 5.968 -5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.389 5.193 -6.996 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.098 7.301 -8.180 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.576 8.119 -6.721 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.820 7.806 -5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.352 6.900 -7.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 11.058 9.199 -7.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.965 8.859 -8.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.450 9.736 -7.124 1.00 0.00 H new ATOM 920 N CYS A 59 5.949 5.332 -2.862 1.00 0.00 N ATOM 921 CA CYS A 59 6.504 4.625 -1.720 1.00 0.00 C ATOM 922 C CYS A 59 5.623 3.407 -1.435 1.00 0.00 C ATOM 923 O CYS A 59 6.128 2.301 -1.252 1.00 0.00 O ATOM 924 CB CYS A 59 6.632 5.536 -0.498 1.00 0.00 C ATOM 925 SG CYS A 59 5.043 6.157 0.166 1.00 0.00 S ATOM 0 H CYS A 59 5.225 6.012 -2.631 1.00 0.00 H new ATOM 0 HA CYS A 59 7.516 4.294 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.151 4.992 0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.258 6.389 -0.762 1.00 0.00 H new ATOM 930 N ASN A 60 4.322 3.652 -1.406 1.00 0.00 N ATOM 931 CA ASN A 60 3.366 2.589 -1.146 1.00 0.00 C ATOM 932 C ASN A 60 3.140 1.787 -2.429 1.00 0.00 C ATOM 933 O ASN A 60 3.848 1.977 -3.417 1.00 0.00 O ATOM 934 CB ASN A 60 2.017 3.158 -0.700 1.00 0.00 C ATOM 935 CG ASN A 60 1.281 3.806 -1.874 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.863 4.165 -2.884 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.030 3.935 -1.686 1.00 0.00 N ATOM 0 H ASN A 60 3.907 4.571 -1.558 1.00 0.00 H new ATOM 0 HA ASN A 60 3.771 1.958 -0.355 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.404 2.362 -0.277 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.172 3.895 0.088 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.610 4.356 -2.412 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.455 3.613 -0.816 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -0.834 -8.490 3.053 1.00 0.00 O HETATM 948 O HOH A 62 8.286 -11.664 6.755 1.00 0.00 O