USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 373 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 40 CYS SG : rot 44:sc= -0.395 USER MOD Set 1.2: A 43 CYS SG : rot -52:sc= -0.312 USER MOD Set 1.3: A 55 HIS : no HD1:sc= -1.01 X(o=-4.2,f=-4.2) USER MOD Set 1.4: A 58 CYS SG : rot -72:sc= -2.48 USER MOD Set 2.1: A 14 ASN : amide:sc= -0.0152 X(o=-1.5,f=-1.1) USER MOD Set 2.2: A 37 CYS SG : rot 180:sc= -1.46 USER MOD Set 3.1: A 24 GLN : amide:sc= -0.143 X(o=-0.15,f=-0.57) USER MOD Set 3.2: A 27 LYS NZ :NH3+ -151:sc=-0.00443 (180deg=-0.707) USER MOD Set 4.1: A 13 CYS SG : rot 60:sc= -1.04 USER MOD Set 4.2: A 16 CYS SG : rot -50:sc= -0.205 USER MOD Set 4.3: A 28 HIS : no HD1:sc= -1.18 K(o=-4.9,f=-6.9!) USER MOD Set 4.4: A 32 CYS SG : rot 143:sc= -1.49 USER MOD Set 4.5: A 35 CYS SG : rot 180:sc= -1.02 USER MOD Single : A 8 MET CE :methyl 175:sc= -0.247 (180deg=-0.374) USER MOD Single : A 12 THR OG1 : rot -146:sc= -2.12 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -167:sc=-0.00153 (180deg=-0.0743) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 39 SER OG : rot 92:sc= 0.0175 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 153:sc= -0.656 (180deg=-2.14!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -155:sc=-0.00171 (180deg=-0.649) USER MOD ----------------------------------------------------------------- ATOM 66 N MET A 8 7.057 15.346 3.271 1.00 0.00 N ATOM 67 CA MET A 8 7.368 14.065 2.647 1.00 0.00 C ATOM 68 C MET A 8 6.099 13.250 2.418 1.00 0.00 C ATOM 69 O MET A 8 5.291 13.071 3.330 1.00 0.00 O ATOM 70 CB MET A 8 8.346 13.273 3.517 1.00 0.00 C ATOM 71 CG MET A 8 9.254 12.348 2.723 1.00 0.00 C ATOM 72 SD MET A 8 8.394 10.887 2.110 1.00 0.00 S ATOM 73 CE MET A 8 9.769 9.913 1.504 1.00 0.00 C ATOM 0 HA MET A 8 7.831 14.263 1.681 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.960 13.971 4.086 1.00 0.00 H new ATOM 0 HB3 MET A 8 7.781 12.683 4.239 1.00 0.00 H new ATOM 0 HG2 MET A 8 9.677 12.896 1.881 1.00 0.00 H new ATOM 0 HG3 MET A 8 10.088 12.037 3.352 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.407 8.939 1.174 1.00 0.00 H new ATOM 0 HE2 MET A 8 10.239 10.429 0.667 1.00 0.00 H new ATOM 0 HE3 MET A 8 10.499 9.777 2.302 1.00 0.00 H new ATOM 83 N VAL A 9 5.929 12.759 1.195 1.00 0.00 N ATOM 84 CA VAL A 9 4.759 11.962 0.846 1.00 0.00 C ATOM 85 C VAL A 9 4.925 10.515 1.296 1.00 0.00 C ATOM 86 O VAL A 9 5.965 9.898 1.067 1.00 0.00 O ATOM 87 CB VAL A 9 4.493 11.989 -0.671 1.00 0.00 C ATOM 88 CG1 VAL A 9 3.307 11.103 -1.021 1.00 0.00 C ATOM 89 CG2 VAL A 9 4.261 13.416 -1.145 1.00 0.00 C ATOM 0 H VAL A 9 6.587 12.899 0.429 1.00 0.00 H new ATOM 0 HA VAL A 9 3.909 12.405 1.364 1.00 0.00 H new ATOM 0 HB VAL A 9 5.372 11.598 -1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.134 11.135 -2.097 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.517 10.077 -0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.419 11.461 -0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.075 13.417 -2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.399 13.836 -0.627 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.143 14.019 -0.929 1.00 0.00 H new ATOM 99 N PHE A 10 3.892 9.979 1.938 1.00 0.00 N ATOM 100 CA PHE A 10 3.923 8.603 2.421 1.00 0.00 C ATOM 101 C PHE A 10 2.992 7.717 1.599 1.00 0.00 C ATOM 102 O PHE A 10 2.211 8.206 0.783 1.00 0.00 O ATOM 103 CB PHE A 10 3.525 8.550 3.898 1.00 0.00 C ATOM 104 CG PHE A 10 4.682 8.730 4.838 1.00 0.00 C ATOM 105 CD1 PHE A 10 5.272 9.973 5.001 1.00 0.00 C ATOM 106 CD2 PHE A 10 5.180 7.657 5.559 1.00 0.00 C ATOM 107 CE1 PHE A 10 6.337 10.143 5.865 1.00 0.00 C ATOM 108 CE2 PHE A 10 6.244 7.820 6.425 1.00 0.00 C ATOM 109 CZ PHE A 10 6.825 9.064 6.578 1.00 0.00 C ATOM 0 H PHE A 10 3.024 10.476 2.136 1.00 0.00 H new ATOM 0 HA PHE A 10 4.941 8.229 2.312 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.784 9.325 4.094 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.047 7.592 4.103 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.895 10.819 4.446 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.731 6.682 5.443 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.787 11.117 5.983 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.621 6.975 6.982 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.658 9.193 7.253 1.00 0.00 H new ATOM 119 N PHE A 11 3.082 6.409 1.821 1.00 0.00 N ATOM 120 CA PHE A 11 2.250 5.453 1.100 1.00 0.00 C ATOM 121 C PHE A 11 1.940 4.238 1.970 1.00 0.00 C ATOM 122 O PHE A 11 2.710 3.887 2.864 1.00 0.00 O ATOM 123 CB PHE A 11 2.945 5.008 -0.188 1.00 0.00 C ATOM 124 CG PHE A 11 2.919 6.047 -1.273 1.00 0.00 C ATOM 125 CD1 PHE A 11 1.723 6.414 -1.870 1.00 0.00 C ATOM 126 CD2 PHE A 11 4.089 6.656 -1.696 1.00 0.00 C ATOM 127 CE1 PHE A 11 1.696 7.368 -2.869 1.00 0.00 C ATOM 128 CE2 PHE A 11 4.068 7.612 -2.694 1.00 0.00 C ATOM 129 CZ PHE A 11 2.870 7.969 -3.281 1.00 0.00 C ATOM 0 H PHE A 11 3.722 5.988 2.494 1.00 0.00 H new ATOM 0 HA PHE A 11 1.311 5.946 0.846 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.981 4.755 0.037 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.467 4.100 -0.554 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.802 5.949 -1.551 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.029 6.381 -1.241 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.758 7.644 -3.328 1.00 0.00 H new ATOM 0 HE2 PHE A 11 4.987 8.079 -3.014 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.851 8.716 -4.060 1.00 0.00 H new ATOM 139 N THR A 12 0.805 3.599 1.701 1.00 0.00 N ATOM 140 CA THR A 12 0.391 2.425 2.458 1.00 0.00 C ATOM 141 C THR A 12 0.193 1.222 1.543 1.00 0.00 C ATOM 142 O THR A 12 -0.771 1.163 0.779 1.00 0.00 O ATOM 143 CB THR A 12 -0.915 2.688 3.232 1.00 0.00 C ATOM 144 OG1 THR A 12 -0.825 3.931 3.938 1.00 0.00 O ATOM 145 CG2 THR A 12 -1.197 1.561 4.214 1.00 0.00 C ATOM 0 H THR A 12 0.156 3.876 0.964 1.00 0.00 H new ATOM 0 HA THR A 12 1.189 2.209 3.169 1.00 0.00 H new ATOM 0 HB THR A 12 -1.734 2.737 2.514 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.321 3.865 4.781 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.124 1.768 4.749 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.294 0.621 3.671 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.376 1.485 4.927 1.00 0.00 H new ATOM 153 N CYS A 13 1.110 0.264 1.626 1.00 0.00 N ATOM 154 CA CYS A 13 1.037 -0.938 0.806 1.00 0.00 C ATOM 155 C CYS A 13 -0.218 -1.744 1.133 1.00 0.00 C ATOM 156 O CYS A 13 -0.669 -1.771 2.276 1.00 0.00 O ATOM 157 CB CYS A 13 2.281 -1.803 1.018 1.00 0.00 C ATOM 158 SG CYS A 13 2.344 -3.287 -0.036 1.00 0.00 S ATOM 0 H CYS A 13 1.913 0.297 2.254 1.00 0.00 H new ATOM 0 HA CYS A 13 0.990 -0.632 -0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.168 -1.198 0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.323 -2.111 2.063 1.00 0.00 H new ATOM 0 HG CYS A 13 2.333 -2.932 -1.287 1.00 0.00 H new ATOM 163 N ASN A 14 -0.775 -2.399 0.119 1.00 0.00 N ATOM 164 CA ASN A 14 -1.977 -3.205 0.298 1.00 0.00 C ATOM 165 C ASN A 14 -1.625 -4.683 0.430 1.00 0.00 C ATOM 166 O ASN A 14 -2.347 -5.449 1.068 1.00 0.00 O ATOM 167 CB ASN A 14 -2.933 -3.000 -0.879 1.00 0.00 C ATOM 168 CG ASN A 14 -4.376 -3.278 -0.505 1.00 0.00 C ATOM 169 OD1 ASN A 14 -4.656 -4.098 0.369 1.00 0.00 O ATOM 170 ND2 ASN A 14 -5.302 -2.595 -1.169 1.00 0.00 N ATOM 0 H ASN A 14 -0.413 -2.387 -0.835 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.468 -2.883 1.216 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.845 -1.976 -1.241 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.640 -3.655 -1.700 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.290 -2.741 -0.962 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.025 -1.925 -1.886 1.00 0.00 H new ATOM 177 N ALA A 15 -0.511 -5.078 -0.177 1.00 0.00 N ATOM 178 CA ALA A 15 -0.062 -6.464 -0.125 1.00 0.00 C ATOM 179 C ALA A 15 0.080 -6.941 1.316 1.00 0.00 C ATOM 180 O ALA A 15 -0.506 -7.951 1.707 1.00 0.00 O ATOM 181 CB ALA A 15 1.258 -6.619 -0.867 1.00 0.00 C ATOM 0 H ALA A 15 0.098 -4.457 -0.711 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.815 -7.083 -0.612 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.582 -7.659 -0.820 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.126 -6.326 -1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.012 -5.983 -0.404 1.00 0.00 H new ATOM 187 N CYS A 16 0.861 -6.209 2.103 1.00 0.00 N ATOM 188 CA CYS A 16 1.081 -6.558 3.501 1.00 0.00 C ATOM 189 C CYS A 16 0.273 -5.649 4.422 1.00 0.00 C ATOM 190 O CYS A 16 -0.376 -6.115 5.358 1.00 0.00 O ATOM 191 CB CYS A 16 2.569 -6.458 3.846 1.00 0.00 C ATOM 192 SG CYS A 16 3.323 -4.855 3.424 1.00 0.00 S ATOM 0 H CYS A 16 1.352 -5.370 1.796 1.00 0.00 H new ATOM 0 HA CYS A 16 0.748 -7.585 3.649 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.696 -6.638 4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.106 -7.249 3.323 1.00 0.00 H new ATOM 0 HG CYS A 16 3.022 -4.543 2.198 1.00 0.00 H new ATOM 197 N GLY A 17 0.317 -4.349 4.149 1.00 0.00 N ATOM 198 CA GLY A 17 -0.416 -3.395 4.962 1.00 0.00 C ATOM 199 C GLY A 17 0.481 -2.648 5.929 1.00 0.00 C ATOM 200 O GLY A 17 0.249 -2.661 7.137 1.00 0.00 O ATOM 0 H GLY A 17 0.847 -3.939 3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.920 -2.680 4.312 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.191 -3.919 5.521 1.00 0.00 H new ATOM 204 N GLU A 18 1.509 -1.995 5.396 1.00 0.00 N ATOM 205 CA GLU A 18 2.445 -1.241 6.221 1.00 0.00 C ATOM 206 C GLU A 18 2.672 0.156 5.650 1.00 0.00 C ATOM 207 O GLU A 18 2.406 0.408 4.474 1.00 0.00 O ATOM 208 CB GLU A 18 3.779 -1.983 6.327 1.00 0.00 C ATOM 209 CG GLU A 18 3.808 -3.029 7.429 1.00 0.00 C ATOM 210 CD GLU A 18 4.247 -2.458 8.763 1.00 0.00 C ATOM 211 OE1 GLU A 18 5.294 -1.779 8.804 1.00 0.00 O ATOM 212 OE2 GLU A 18 3.541 -2.691 9.768 1.00 0.00 O ATOM 0 H GLU A 18 1.714 -1.973 4.397 1.00 0.00 H new ATOM 0 HA GLU A 18 2.012 -1.142 7.217 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.993 -2.466 5.374 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.575 -1.259 6.504 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.816 -3.468 7.535 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.484 -3.835 7.143 1.00 0.00 H new ATOM 219 N SER A 19 3.164 1.060 6.490 1.00 0.00 N ATOM 220 CA SER A 19 3.422 2.433 6.071 1.00 0.00 C ATOM 221 C SER A 19 4.698 2.515 5.238 1.00 0.00 C ATOM 222 O SER A 19 5.803 2.565 5.777 1.00 0.00 O ATOM 223 CB SER A 19 3.537 3.348 7.291 1.00 0.00 C ATOM 224 OG SER A 19 4.118 4.592 6.943 1.00 0.00 O ATOM 0 H SER A 19 3.392 0.867 7.465 1.00 0.00 H new ATOM 0 HA SER A 19 2.585 2.763 5.456 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.549 3.512 7.721 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.141 2.863 8.058 1.00 0.00 H new ATOM 0 HG SER A 19 4.179 5.159 7.740 1.00 0.00 H new ATOM 230 N VAL A 20 4.535 2.529 3.918 1.00 0.00 N ATOM 231 CA VAL A 20 5.672 2.606 3.009 1.00 0.00 C ATOM 232 C VAL A 20 5.903 4.038 2.539 1.00 0.00 C ATOM 233 O VAL A 20 4.982 4.705 2.067 1.00 0.00 O ATOM 234 CB VAL A 20 5.470 1.700 1.780 1.00 0.00 C ATOM 235 CG1 VAL A 20 6.768 1.564 0.997 1.00 0.00 C ATOM 236 CG2 VAL A 20 4.948 0.336 2.204 1.00 0.00 C ATOM 0 H VAL A 20 3.627 2.488 3.455 1.00 0.00 H new ATOM 0 HA VAL A 20 6.545 2.263 3.564 1.00 0.00 H new ATOM 0 HB VAL A 20 4.728 2.161 1.129 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.606 0.920 0.132 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.095 2.548 0.661 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.534 1.126 1.636 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.811 -0.291 1.323 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.665 -0.135 2.877 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.993 0.455 2.717 1.00 0.00 H new ATOM 246 N LYS A 21 7.140 4.505 2.671 1.00 0.00 N ATOM 247 CA LYS A 21 7.495 5.858 2.258 1.00 0.00 C ATOM 248 C LYS A 21 7.781 5.913 0.761 1.00 0.00 C ATOM 249 O LYS A 21 8.092 4.896 0.140 1.00 0.00 O ATOM 250 CB LYS A 21 8.716 6.348 3.040 1.00 0.00 C ATOM 251 CG LYS A 21 8.364 7.061 4.334 1.00 0.00 C ATOM 252 CD LYS A 21 9.609 7.528 5.070 1.00 0.00 C ATOM 253 CE LYS A 21 10.250 6.393 5.854 1.00 0.00 C ATOM 254 NZ LYS A 21 11.724 6.567 5.976 1.00 0.00 N ATOM 0 H LYS A 21 7.914 3.967 3.061 1.00 0.00 H new ATOM 0 HA LYS A 21 6.648 6.510 2.472 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.357 5.496 3.267 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.294 7.023 2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.726 7.918 4.117 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.791 6.391 4.975 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.327 7.929 4.355 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.349 8.340 5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.807 6.343 6.848 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.036 5.445 5.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.124 5.774 6.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.151 6.590 5.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.929 7.460 6.469 1.00 0.00 H new ATOM 268 N LYS A 22 7.676 7.106 0.186 1.00 0.00 N ATOM 269 CA LYS A 22 7.926 7.295 -1.238 1.00 0.00 C ATOM 270 C LYS A 22 9.231 6.624 -1.655 1.00 0.00 C ATOM 271 O LYS A 22 9.231 5.693 -2.460 1.00 0.00 O ATOM 272 CB LYS A 22 7.977 8.787 -1.574 1.00 0.00 C ATOM 273 CG LYS A 22 8.288 9.071 -3.033 1.00 0.00 C ATOM 274 CD LYS A 22 7.022 9.155 -3.868 1.00 0.00 C ATOM 275 CE LYS A 22 7.257 9.915 -5.164 1.00 0.00 C ATOM 276 NZ LYS A 22 7.371 11.382 -4.934 1.00 0.00 N ATOM 0 H LYS A 22 7.419 7.958 0.685 1.00 0.00 H new ATOM 0 HA LYS A 22 7.108 6.832 -1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.019 9.241 -1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.732 9.266 -0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.840 10.008 -3.112 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.933 8.286 -3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.667 8.150 -4.094 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.238 9.648 -3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.168 9.550 -5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.437 9.718 -5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.309 11.882 -5.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.599 11.697 -4.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.285 11.593 -4.484 1.00 0.00 H new ATOM 290 N ILE A 23 10.340 7.103 -1.101 1.00 0.00 N ATOM 291 CA ILE A 23 11.651 6.547 -1.414 1.00 0.00 C ATOM 292 C ILE A 23 11.763 5.103 -0.939 1.00 0.00 C ATOM 293 O ILE A 23 12.655 4.368 -1.362 1.00 0.00 O ATOM 294 CB ILE A 23 12.781 7.375 -0.775 1.00 0.00 C ATOM 295 CG1 ILE A 23 12.821 7.141 0.737 1.00 0.00 C ATOM 296 CG2 ILE A 23 12.593 8.854 -1.082 1.00 0.00 C ATOM 297 CD1 ILE A 23 14.023 7.764 1.413 1.00 0.00 C ATOM 0 H ILE A 23 10.357 7.874 -0.434 1.00 0.00 H new ATOM 0 HA ILE A 23 11.757 6.580 -2.498 1.00 0.00 H new ATOM 0 HB ILE A 23 13.732 7.054 -1.200 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.913 7.546 1.183 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.821 6.068 0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.400 9.426 -0.624 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.608 9.006 -2.161 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.637 9.190 -0.681 1.00 0.00 H new ATOM 0 HD11 ILE A 23 13.986 7.558 2.483 1.00 0.00 H new ATOM 0 HD12 ILE A 23 14.936 7.341 0.994 1.00 0.00 H new ATOM 0 HD13 ILE A 23 14.014 8.842 1.250 1.00 0.00 H new ATOM 309 N GLN A 24 10.851 4.702 -0.060 1.00 0.00 N ATOM 310 CA GLN A 24 10.847 3.344 0.471 1.00 0.00 C ATOM 311 C GLN A 24 10.217 2.373 -0.521 1.00 0.00 C ATOM 312 O GLN A 24 10.639 1.222 -0.633 1.00 0.00 O ATOM 313 CB GLN A 24 10.091 3.296 1.800 1.00 0.00 C ATOM 314 CG GLN A 24 10.973 3.547 3.012 1.00 0.00 C ATOM 315 CD GLN A 24 11.937 2.408 3.279 1.00 0.00 C ATOM 316 OE1 GLN A 24 13.147 2.548 3.097 1.00 0.00 O ATOM 317 NE2 GLN A 24 11.405 1.271 3.713 1.00 0.00 N ATOM 0 H GLN A 24 10.105 5.298 0.300 1.00 0.00 H new ATOM 0 HA GLN A 24 11.881 3.043 0.638 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.293 4.039 1.782 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.616 2.320 1.903 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.537 4.467 2.862 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.344 3.698 3.889 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.397 1.199 3.850 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.005 0.470 3.909 1.00 0.00 H new ATOM 326 N VAL A 25 9.204 2.844 -1.241 1.00 0.00 N ATOM 327 CA VAL A 25 8.515 2.018 -2.225 1.00 0.00 C ATOM 328 C VAL A 25 9.498 1.132 -2.983 1.00 0.00 C ATOM 329 O VAL A 25 9.302 -0.078 -3.091 1.00 0.00 O ATOM 330 CB VAL A 25 7.735 2.880 -3.235 1.00 0.00 C ATOM 331 CG1 VAL A 25 7.101 2.006 -4.306 1.00 0.00 C ATOM 332 CG2 VAL A 25 6.681 3.713 -2.521 1.00 0.00 C ATOM 0 H VAL A 25 8.842 3.794 -1.161 1.00 0.00 H new ATOM 0 HA VAL A 25 7.813 1.391 -1.676 1.00 0.00 H new ATOM 0 HB VAL A 25 8.434 3.560 -3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.554 2.633 -5.010 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.880 1.458 -4.837 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.414 1.300 -3.840 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.139 4.316 -3.249 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.983 3.053 -2.006 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.164 4.368 -1.796 1.00 0.00 H new ATOM 342 N GLU A 26 10.557 1.744 -3.505 1.00 0.00 N ATOM 343 CA GLU A 26 11.571 1.010 -4.253 1.00 0.00 C ATOM 344 C GLU A 26 11.997 -0.248 -3.501 1.00 0.00 C ATOM 345 O GLU A 26 11.829 -1.365 -3.991 1.00 0.00 O ATOM 346 CB GLU A 26 12.788 1.899 -4.513 1.00 0.00 C ATOM 347 CG GLU A 26 12.634 2.803 -5.724 1.00 0.00 C ATOM 348 CD GLU A 26 13.959 3.353 -6.214 1.00 0.00 C ATOM 349 OE1 GLU A 26 14.931 2.574 -6.293 1.00 0.00 O ATOM 350 OE2 GLU A 26 14.024 4.563 -6.519 1.00 0.00 O ATOM 0 H GLU A 26 10.735 2.745 -3.424 1.00 0.00 H new ATOM 0 HA GLU A 26 11.137 0.712 -5.208 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.973 2.514 -3.632 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.666 1.268 -4.651 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.156 2.246 -6.530 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.972 3.631 -5.472 1.00 0.00 H new ATOM 357 N LYS A 27 12.550 -0.058 -2.308 1.00 0.00 N ATOM 358 CA LYS A 27 13.001 -1.175 -1.486 1.00 0.00 C ATOM 359 C LYS A 27 11.836 -2.092 -1.128 1.00 0.00 C ATOM 360 O LYS A 27 11.878 -3.295 -1.385 1.00 0.00 O ATOM 361 CB LYS A 27 13.670 -0.659 -0.210 1.00 0.00 C ATOM 362 CG LYS A 27 14.891 0.206 -0.470 1.00 0.00 C ATOM 363 CD LYS A 27 15.166 1.145 0.692 1.00 0.00 C ATOM 364 CE LYS A 27 15.947 0.451 1.797 1.00 0.00 C ATOM 365 NZ LYS A 27 15.056 -0.337 2.694 1.00 0.00 N ATOM 0 H LYS A 27 12.697 0.860 -1.888 1.00 0.00 H new ATOM 0 HA LYS A 27 13.727 -1.748 -2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.943 -0.084 0.364 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.962 -1.509 0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.760 -0.430 -0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.740 0.786 -1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.726 2.010 0.337 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.223 1.518 1.091 1.00 0.00 H new ATOM 0 HE2 LYS A 27 16.693 -0.209 1.355 1.00 0.00 H new ATOM 0 HE3 LYS A 27 16.487 1.195 2.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.472 -0.380 3.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.123 0.119 2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.951 -1.301 2.319 1.00 0.00 H new ATOM 379 N HIS A 28 10.796 -1.515 -0.534 1.00 0.00 N ATOM 380 CA HIS A 28 9.618 -2.280 -0.142 1.00 0.00 C ATOM 381 C HIS A 28 9.224 -3.269 -1.235 1.00 0.00 C ATOM 382 O HIS A 28 9.175 -4.478 -1.004 1.00 0.00 O ATOM 383 CB HIS A 28 8.449 -1.340 0.156 1.00 0.00 C ATOM 384 CG HIS A 28 7.284 -2.021 0.807 1.00 0.00 C ATOM 385 ND1 HIS A 28 7.079 -2.022 2.170 1.00 0.00 N ATOM 386 CD2 HIS A 28 6.258 -2.723 0.273 1.00 0.00 C ATOM 387 CE1 HIS A 28 5.978 -2.697 2.447 1.00 0.00 C ATOM 388 NE2 HIS A 28 5.460 -3.133 1.313 1.00 0.00 N ATOM 0 H HIS A 28 10.745 -0.520 -0.314 1.00 0.00 H new ATOM 0 HA HIS A 28 9.863 -2.841 0.760 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.797 -0.535 0.803 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.117 -0.880 -0.775 1.00 0.00 H new ATOM 0 HD2 HIS A 28 6.097 -2.924 -0.776 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.571 -2.864 3.433 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.606 -3.684 1.224 1.00 0.00 H new ATOM 396 N VAL A 29 8.944 -2.748 -2.425 1.00 0.00 N ATOM 397 CA VAL A 29 8.555 -3.586 -3.554 1.00 0.00 C ATOM 398 C VAL A 29 9.530 -4.743 -3.741 1.00 0.00 C ATOM 399 O VAL A 29 9.121 -5.881 -3.971 1.00 0.00 O ATOM 400 CB VAL A 29 8.485 -2.771 -4.859 1.00 0.00 C ATOM 401 CG1 VAL A 29 8.187 -3.681 -6.041 1.00 0.00 C ATOM 402 CG2 VAL A 29 7.440 -1.672 -4.745 1.00 0.00 C ATOM 0 H VAL A 29 8.979 -1.750 -2.633 1.00 0.00 H new ATOM 0 HA VAL A 29 7.565 -3.982 -3.328 1.00 0.00 H new ATOM 0 HB VAL A 29 9.455 -2.302 -5.027 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.141 -3.088 -6.954 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.975 -4.428 -6.133 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.231 -4.180 -5.884 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.404 -1.106 -5.676 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.464 -2.117 -4.553 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.702 -1.004 -3.924 1.00 0.00 H new ATOM 412 N SER A 30 10.821 -4.444 -3.640 1.00 0.00 N ATOM 413 CA SER A 30 11.855 -5.459 -3.802 1.00 0.00 C ATOM 414 C SER A 30 11.488 -6.733 -3.047 1.00 0.00 C ATOM 415 O SER A 30 11.563 -7.834 -3.592 1.00 0.00 O ATOM 416 CB SER A 30 13.202 -4.929 -3.306 1.00 0.00 C ATOM 417 OG SER A 30 14.277 -5.648 -3.884 1.00 0.00 O ATOM 0 H SER A 30 11.176 -3.507 -3.447 1.00 0.00 H new ATOM 0 HA SER A 30 11.934 -5.696 -4.863 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.293 -3.871 -3.553 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.250 -5.008 -2.220 1.00 0.00 H new ATOM 0 HG SER A 30 15.126 -5.289 -3.552 1.00 0.00 H new ATOM 423 N ASN A 31 11.092 -6.575 -1.789 1.00 0.00 N ATOM 424 CA ASN A 31 10.713 -7.712 -0.958 1.00 0.00 C ATOM 425 C ASN A 31 9.252 -8.087 -1.182 1.00 0.00 C ATOM 426 O ASN A 31 8.940 -9.219 -1.553 1.00 0.00 O ATOM 427 CB ASN A 31 10.948 -7.391 0.520 1.00 0.00 C ATOM 428 CG ASN A 31 12.362 -6.913 0.790 1.00 0.00 C ATOM 429 OD1 ASN A 31 13.333 -7.595 0.463 1.00 0.00 O ATOM 430 ND2 ASN A 31 12.483 -5.735 1.391 1.00 0.00 N ATOM 0 H ASN A 31 11.025 -5.671 -1.322 1.00 0.00 H new ATOM 0 HA ASN A 31 11.335 -8.561 -1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.241 -6.625 0.840 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.747 -8.280 1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.409 -5.362 1.599 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.650 -5.204 1.644 1.00 0.00 H new ATOM 437 N CYS A 32 8.359 -7.130 -0.955 1.00 0.00 N ATOM 438 CA CYS A 32 6.930 -7.358 -1.132 1.00 0.00 C ATOM 439 C CYS A 32 6.585 -7.525 -2.609 1.00 0.00 C ATOM 440 O CYS A 32 6.230 -6.561 -3.287 1.00 0.00 O ATOM 441 CB CYS A 32 6.129 -6.197 -0.538 1.00 0.00 C ATOM 442 SG CYS A 32 4.468 -6.662 0.046 1.00 0.00 S ATOM 0 H CYS A 32 8.600 -6.188 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 32 6.667 -8.277 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.689 -5.772 0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.032 -5.414 -1.290 1.00 0.00 H new ATOM 0 HG CYS A 32 4.191 -6.006 1.133 1.00 0.00 H new ATOM 447 N ARG A 33 6.691 -8.756 -3.100 1.00 0.00 N ATOM 448 CA ARG A 33 6.391 -9.050 -4.496 1.00 0.00 C ATOM 449 C ARG A 33 4.910 -8.831 -4.792 1.00 0.00 C ATOM 450 O ARG A 33 4.522 -8.615 -5.939 1.00 0.00 O ATOM 451 CB ARG A 33 6.782 -10.490 -4.831 1.00 0.00 C ATOM 452 CG ARG A 33 8.276 -10.685 -5.034 1.00 0.00 C ATOM 453 CD ARG A 33 8.573 -11.967 -5.796 1.00 0.00 C ATOM 454 NE ARG A 33 10.007 -12.219 -5.905 1.00 0.00 N ATOM 455 CZ ARG A 33 10.760 -12.632 -4.891 1.00 0.00 C ATOM 456 NH1 ARG A 33 10.217 -12.839 -3.699 1.00 0.00 N ATOM 457 NH2 ARG A 33 12.058 -12.840 -5.069 1.00 0.00 N ATOM 0 H ARG A 33 6.982 -9.565 -2.552 1.00 0.00 H new ATOM 0 HA ARG A 33 6.972 -8.369 -5.118 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.445 -11.145 -4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.258 -10.799 -5.735 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.684 -9.834 -5.579 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.775 -10.712 -4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.095 -12.807 -5.293 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.139 -11.904 -6.794 1.00 0.00 H new ATOM 0 HE ARG A 33 10.455 -12.070 -6.809 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.219 -12.681 -3.559 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.797 -13.156 -2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.479 -12.683 -5.985 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.635 -13.157 -4.290 1.00 0.00 H new ATOM 471 N ASN A 34 4.089 -8.890 -3.749 1.00 0.00 N ATOM 472 CA ASN A 34 2.651 -8.700 -3.897 1.00 0.00 C ATOM 473 C ASN A 34 2.303 -7.216 -3.968 1.00 0.00 C ATOM 474 O ASN A 34 1.226 -6.843 -4.435 1.00 0.00 O ATOM 475 CB ASN A 34 1.906 -9.355 -2.731 1.00 0.00 C ATOM 476 CG ASN A 34 2.252 -10.823 -2.576 1.00 0.00 C ATOM 477 OD1 ASN A 34 2.626 -11.490 -3.542 1.00 0.00 O ATOM 478 ND2 ASN A 34 2.127 -11.335 -1.357 1.00 0.00 N ATOM 0 H ASN A 34 4.395 -9.068 -2.792 1.00 0.00 H new ATOM 0 HA ASN A 34 2.341 -9.173 -4.829 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.147 -8.828 -1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.832 -9.252 -2.886 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.344 -12.318 -1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.814 -10.745 -0.586 1.00 0.00 H new ATOM 485 N CYS A 35 3.220 -6.376 -3.503 1.00 0.00 N ATOM 486 CA CYS A 35 3.011 -4.933 -3.513 1.00 0.00 C ATOM 487 C CYS A 35 2.853 -4.417 -4.940 1.00 0.00 C ATOM 488 O CYS A 35 3.825 -4.328 -5.689 1.00 0.00 O ATOM 489 CB CYS A 35 4.179 -4.222 -2.827 1.00 0.00 C ATOM 490 SG CYS A 35 4.252 -2.444 -3.148 1.00 0.00 S ATOM 0 H CYS A 35 4.116 -6.669 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 35 2.093 -4.720 -2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.107 -4.384 -1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.112 -4.678 -3.157 1.00 0.00 H new ATOM 0 HG CYS A 35 5.271 -1.932 -2.524 1.00 0.00 H new ATOM 496 N GLU A 36 1.621 -4.079 -5.308 1.00 0.00 N ATOM 497 CA GLU A 36 1.336 -3.574 -6.646 1.00 0.00 C ATOM 498 C GLU A 36 0.548 -2.269 -6.579 1.00 0.00 C ATOM 499 O GLU A 36 0.685 -1.404 -7.445 1.00 0.00 O ATOM 500 CB GLU A 36 0.553 -4.614 -7.451 1.00 0.00 C ATOM 501 CG GLU A 36 1.385 -5.816 -7.865 1.00 0.00 C ATOM 502 CD GLU A 36 2.207 -5.555 -9.112 1.00 0.00 C ATOM 503 OE1 GLU A 36 1.621 -5.142 -10.134 1.00 0.00 O ATOM 504 OE2 GLU A 36 3.437 -5.764 -9.065 1.00 0.00 O ATOM 0 H GLU A 36 0.805 -4.146 -4.699 1.00 0.00 H new ATOM 0 HA GLU A 36 2.286 -3.379 -7.143 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.295 -4.957 -6.858 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.147 -4.139 -8.344 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.050 -6.092 -7.047 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.726 -6.666 -8.040 1.00 0.00 H new ATOM 511 N CYS A 37 -0.275 -2.134 -5.545 1.00 0.00 N ATOM 512 CA CYS A 37 -1.086 -0.935 -5.365 1.00 0.00 C ATOM 513 C CYS A 37 -0.667 -0.180 -4.108 1.00 0.00 C ATOM 514 O CYS A 37 -0.241 -0.782 -3.122 1.00 0.00 O ATOM 515 CB CYS A 37 -2.568 -1.304 -5.283 1.00 0.00 C ATOM 516 SG CYS A 37 -2.933 -2.638 -4.118 1.00 0.00 S ATOM 0 H CYS A 37 -0.398 -2.840 -4.819 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.928 -0.286 -6.227 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.136 -0.419 -4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.914 -1.597 -6.274 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.211 -2.876 -4.118 1.00 0.00 H new ATOM 522 N LEU A 38 -0.789 1.142 -4.150 1.00 0.00 N ATOM 523 CA LEU A 38 -0.421 1.982 -3.015 1.00 0.00 C ATOM 524 C LEU A 38 -1.506 3.015 -2.728 1.00 0.00 C ATOM 525 O LEU A 38 -2.275 3.385 -3.616 1.00 0.00 O ATOM 526 CB LEU A 38 0.910 2.684 -3.285 1.00 0.00 C ATOM 527 CG LEU A 38 2.135 1.777 -3.407 1.00 0.00 C ATOM 528 CD1 LEU A 38 3.267 2.502 -4.119 1.00 0.00 C ATOM 529 CD2 LEU A 38 2.585 1.302 -2.033 1.00 0.00 C ATOM 0 H LEU A 38 -1.140 1.656 -4.958 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.315 1.341 -2.140 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.815 3.258 -4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.090 3.398 -2.482 1.00 0.00 H new ATOM 0 HG LEU A 38 1.860 0.904 -4.000 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.130 1.841 -4.197 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.942 2.793 -5.118 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.541 3.392 -3.553 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.458 0.658 -2.139 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.842 2.163 -1.417 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.778 0.744 -1.558 1.00 0.00 H new ATOM 541 N SER A 39 -1.560 3.479 -1.484 1.00 0.00 N ATOM 542 CA SER A 39 -2.551 4.469 -1.079 1.00 0.00 C ATOM 543 C SER A 39 -1.926 5.525 -0.173 1.00 0.00 C ATOM 544 O SER A 39 -1.591 5.251 0.980 1.00 0.00 O ATOM 545 CB SER A 39 -3.718 3.789 -0.360 1.00 0.00 C ATOM 546 OG SER A 39 -4.776 4.703 -0.127 1.00 0.00 O ATOM 0 H SER A 39 -0.929 3.185 -0.739 1.00 0.00 H new ATOM 0 HA SER A 39 -2.924 4.961 -1.977 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.081 2.953 -0.958 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.374 3.376 0.589 1.00 0.00 H new ATOM 0 HG SER A 39 -5.411 4.666 -0.873 1.00 0.00 H new ATOM 552 N CYS A 40 -1.771 6.734 -0.703 1.00 0.00 N ATOM 553 CA CYS A 40 -1.186 7.832 0.055 1.00 0.00 C ATOM 554 C CYS A 40 -1.958 8.073 1.349 1.00 0.00 C ATOM 555 O CYS A 40 -3.176 7.900 1.397 1.00 0.00 O ATOM 556 CB CYS A 40 -1.170 9.110 -0.787 1.00 0.00 C ATOM 557 SG CYS A 40 -0.279 10.498 -0.015 1.00 0.00 S ATOM 0 H CYS A 40 -2.043 6.977 -1.655 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.162 7.559 0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.713 8.891 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.198 9.416 -0.983 1.00 0.00 H new ATOM 0 HG CYS A 40 0.834 10.067 0.499 1.00 0.00 H new ATOM 562 N ILE A 41 -1.241 8.472 2.394 1.00 0.00 N ATOM 563 CA ILE A 41 -1.859 8.737 3.687 1.00 0.00 C ATOM 564 C ILE A 41 -1.877 10.231 3.992 1.00 0.00 C ATOM 565 O ILE A 41 -2.555 10.678 4.917 1.00 0.00 O ATOM 566 CB ILE A 41 -1.126 8.001 4.824 1.00 0.00 C ATOM 567 CG1 ILE A 41 0.350 8.404 4.852 1.00 0.00 C ATOM 568 CG2 ILE A 41 -1.266 6.495 4.657 1.00 0.00 C ATOM 569 CD1 ILE A 41 1.080 7.937 6.092 1.00 0.00 C ATOM 0 H ILE A 41 -0.232 8.619 2.370 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.883 8.368 3.628 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.580 8.285 5.773 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.847 7.995 3.972 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.423 9.489 4.784 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.743 5.989 5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.321 6.223 4.680 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.835 6.193 3.703 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.121 8.258 6.044 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.608 8.367 6.976 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.038 6.849 6.151 1.00 0.00 H new ATOM 581 N ASP A 42 -1.128 10.998 3.208 1.00 0.00 N ATOM 582 CA ASP A 42 -1.059 12.443 3.392 1.00 0.00 C ATOM 583 C ASP A 42 -2.348 13.112 2.926 1.00 0.00 C ATOM 584 O ASP A 42 -2.831 14.056 3.553 1.00 0.00 O ATOM 585 CB ASP A 42 0.134 13.019 2.627 1.00 0.00 C ATOM 586 CG ASP A 42 1.397 13.054 3.466 1.00 0.00 C ATOM 587 OD1 ASP A 42 1.286 12.995 4.708 1.00 0.00 O ATOM 588 OD2 ASP A 42 2.497 13.140 2.879 1.00 0.00 O ATOM 0 H ASP A 42 -0.560 10.643 2.439 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.930 12.644 4.456 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.312 12.421 1.733 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.105 14.029 2.293 1.00 0.00 H new ATOM 593 N CYS A 43 -2.900 12.618 1.823 1.00 0.00 N ATOM 594 CA CYS A 43 -4.133 13.169 1.272 1.00 0.00 C ATOM 595 C CYS A 43 -5.230 12.109 1.230 1.00 0.00 C ATOM 596 O CYS A 43 -6.373 12.369 1.603 1.00 0.00 O ATOM 597 CB CYS A 43 -3.886 13.720 -0.134 1.00 0.00 C ATOM 598 SG CYS A 43 -3.334 12.468 -1.337 1.00 0.00 S ATOM 0 H CYS A 43 -2.513 11.837 1.293 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.461 13.981 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.805 14.179 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.136 14.509 -0.077 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.308 11.829 -0.859 1.00 0.00 H new ATOM 603 N GLY A 44 -4.873 10.913 0.772 1.00 0.00 N ATOM 604 CA GLY A 44 -5.838 9.832 0.689 1.00 0.00 C ATOM 605 C GLY A 44 -6.226 9.509 -0.740 1.00 0.00 C ATOM 606 O GLY A 44 -7.376 9.695 -1.137 1.00 0.00 O ATOM 0 H GLY A 44 -3.933 10.673 0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.422 8.941 1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.731 10.102 1.252 1.00 0.00 H new ATOM 610 N LYS A 45 -5.263 9.026 -1.518 1.00 0.00 N ATOM 611 CA LYS A 45 -5.508 8.676 -2.912 1.00 0.00 C ATOM 612 C LYS A 45 -4.907 7.314 -3.245 1.00 0.00 C ATOM 613 O LYS A 45 -3.867 6.935 -2.706 1.00 0.00 O ATOM 614 CB LYS A 45 -4.921 9.744 -3.838 1.00 0.00 C ATOM 615 CG LYS A 45 -5.428 9.656 -5.267 1.00 0.00 C ATOM 616 CD LYS A 45 -6.831 10.225 -5.397 1.00 0.00 C ATOM 617 CE LYS A 45 -7.098 10.735 -6.805 1.00 0.00 C ATOM 618 NZ LYS A 45 -7.227 9.619 -7.783 1.00 0.00 N ATOM 0 H LYS A 45 -4.305 8.868 -1.206 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.586 8.625 -3.063 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.158 10.730 -3.438 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.835 9.653 -3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.752 10.198 -5.928 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.425 8.615 -5.592 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.561 9.457 -5.143 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.962 11.038 -4.683 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.012 11.329 -6.809 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.287 11.395 -7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.408 10.007 -8.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.346 9.067 -7.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.017 9.003 -7.504 1.00 0.00 H new ATOM 632 N ASP A 46 -5.568 6.584 -4.137 1.00 0.00 N ATOM 633 CA ASP A 46 -5.098 5.265 -4.544 1.00 0.00 C ATOM 634 C ASP A 46 -4.231 5.359 -5.795 1.00 0.00 C ATOM 635 O ASP A 46 -4.427 6.239 -6.634 1.00 0.00 O ATOM 636 CB ASP A 46 -6.284 4.333 -4.799 1.00 0.00 C ATOM 637 CG ASP A 46 -7.353 4.451 -3.730 1.00 0.00 C ATOM 638 OD1 ASP A 46 -7.002 4.753 -2.570 1.00 0.00 O ATOM 639 OD2 ASP A 46 -8.541 4.243 -4.054 1.00 0.00 O ATOM 0 H ASP A 46 -6.431 6.883 -4.592 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.493 4.857 -3.734 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -6.720 4.562 -5.771 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -5.930 3.303 -4.843 1.00 0.00 H new ATOM 644 N PHE A 47 -3.271 4.448 -5.914 1.00 0.00 N ATOM 645 CA PHE A 47 -2.373 4.429 -7.063 1.00 0.00 C ATOM 646 C PHE A 47 -1.981 2.999 -7.424 1.00 0.00 C ATOM 647 O PHE A 47 -1.175 2.373 -6.737 1.00 0.00 O ATOM 648 CB PHE A 47 -1.118 5.254 -6.769 1.00 0.00 C ATOM 649 CG PHE A 47 -1.415 6.654 -6.311 1.00 0.00 C ATOM 650 CD1 PHE A 47 -1.690 7.654 -7.229 1.00 0.00 C ATOM 651 CD2 PHE A 47 -1.418 6.969 -4.961 1.00 0.00 C ATOM 652 CE1 PHE A 47 -1.963 8.943 -6.811 1.00 0.00 C ATOM 653 CE2 PHE A 47 -1.692 8.256 -4.537 1.00 0.00 C ATOM 654 CZ PHE A 47 -1.963 9.244 -5.463 1.00 0.00 C ATOM 0 H PHE A 47 -3.095 3.713 -5.229 1.00 0.00 H new ATOM 0 HA PHE A 47 -2.899 4.868 -7.911 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.530 4.747 -6.004 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.502 5.297 -7.667 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.691 7.424 -8.284 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.204 6.201 -4.233 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.176 9.713 -7.537 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.694 8.489 -3.482 1.00 0.00 H new ATOM 0 HZ PHE A 47 -2.175 10.251 -5.134 1.00 0.00 H new ATOM 664 N TRP A 48 -2.559 2.490 -8.506 1.00 0.00 N ATOM 665 CA TRP A 48 -2.272 1.134 -8.959 1.00 0.00 C ATOM 666 C TRP A 48 -1.031 1.107 -9.845 1.00 0.00 C ATOM 667 O TRP A 48 -0.681 2.108 -10.470 1.00 0.00 O ATOM 668 CB TRP A 48 -3.470 0.564 -9.721 1.00 0.00 C ATOM 669 CG TRP A 48 -4.608 0.170 -8.828 1.00 0.00 C ATOM 670 CD1 TRP A 48 -5.627 0.970 -8.397 1.00 0.00 C ATOM 671 CD2 TRP A 48 -4.840 -1.122 -8.257 1.00 0.00 C ATOM 672 NE1 TRP A 48 -6.479 0.254 -7.592 1.00 0.00 N ATOM 673 CE2 TRP A 48 -6.019 -1.033 -7.491 1.00 0.00 C ATOM 674 CE3 TRP A 48 -4.169 -2.346 -8.319 1.00 0.00 C ATOM 675 CZ2 TRP A 48 -6.538 -2.120 -6.793 1.00 0.00 C ATOM 676 CZ3 TRP A 48 -4.685 -3.425 -7.626 1.00 0.00 C ATOM 677 CH2 TRP A 48 -5.860 -3.306 -6.872 1.00 0.00 C ATOM 0 H TRP A 48 -3.229 2.996 -9.086 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.082 0.517 -8.081 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -3.821 1.305 -10.439 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.148 -0.306 -10.292 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -5.746 2.013 -8.652 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -7.318 0.621 -7.142 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -3.263 -2.447 -8.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -7.443 -2.030 -6.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -4.174 -4.376 -7.666 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -6.238 -4.168 -6.342 1.00 0.00 H new ATOM 688 N GLY A 49 -0.369 -0.045 -9.896 1.00 0.00 N ATOM 689 CA GLY A 49 0.825 -0.179 -10.709 1.00 0.00 C ATOM 690 C GLY A 49 1.761 1.005 -10.564 1.00 0.00 C ATOM 691 O GLY A 49 2.096 1.408 -9.451 1.00 0.00 O ATOM 0 H GLY A 49 -0.639 -0.888 -9.389 1.00 0.00 H new ATOM 0 HA2 GLY A 49 1.352 -1.091 -10.428 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.538 -0.286 -11.755 1.00 0.00 H new ATOM 695 N ASP A 50 2.185 1.562 -11.693 1.00 0.00 N ATOM 696 CA ASP A 50 3.088 2.707 -11.688 1.00 0.00 C ATOM 697 C ASP A 50 2.308 4.014 -11.599 1.00 0.00 C ATOM 698 O ASP A 50 2.613 4.980 -12.300 1.00 0.00 O ATOM 699 CB ASP A 50 3.958 2.702 -12.946 1.00 0.00 C ATOM 700 CG ASP A 50 3.257 2.071 -14.133 1.00 0.00 C ATOM 701 OD1 ASP A 50 2.330 2.705 -14.680 1.00 0.00 O ATOM 702 OD2 ASP A 50 3.636 0.945 -14.515 1.00 0.00 O ATOM 0 H ASP A 50 1.918 1.239 -12.623 1.00 0.00 H new ATOM 0 HA ASP A 50 3.730 2.628 -10.811 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.237 3.726 -13.195 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.882 2.160 -12.743 1.00 0.00 H new ATOM 707 N ASP A 51 1.300 4.038 -10.734 1.00 0.00 N ATOM 708 CA ASP A 51 0.476 5.227 -10.553 1.00 0.00 C ATOM 709 C ASP A 51 1.054 6.129 -9.466 1.00 0.00 C ATOM 710 O ASP A 51 0.982 7.354 -9.559 1.00 0.00 O ATOM 711 CB ASP A 51 -0.957 4.831 -10.195 1.00 0.00 C ATOM 712 CG ASP A 51 -1.718 4.275 -11.383 1.00 0.00 C ATOM 713 OD1 ASP A 51 -1.071 3.715 -12.293 1.00 0.00 O ATOM 714 OD2 ASP A 51 -2.960 4.401 -11.403 1.00 0.00 O ATOM 0 H ASP A 51 1.034 3.247 -10.147 1.00 0.00 H new ATOM 0 HA ASP A 51 0.468 5.780 -11.493 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.937 4.086 -9.399 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.484 5.701 -9.804 1.00 0.00 H new ATOM 719 N TYR A 52 1.625 5.514 -8.436 1.00 0.00 N ATOM 720 CA TYR A 52 2.212 6.260 -7.330 1.00 0.00 C ATOM 721 C TYR A 52 3.304 7.202 -7.827 1.00 0.00 C ATOM 722 O TYR A 52 3.388 8.355 -7.401 1.00 0.00 O ATOM 723 CB TYR A 52 2.787 5.300 -6.287 1.00 0.00 C ATOM 724 CG TYR A 52 4.123 4.710 -6.679 1.00 0.00 C ATOM 725 CD1 TYR A 52 4.211 3.732 -7.662 1.00 0.00 C ATOM 726 CD2 TYR A 52 5.296 5.130 -6.065 1.00 0.00 C ATOM 727 CE1 TYR A 52 5.429 3.190 -8.022 1.00 0.00 C ATOM 728 CE2 TYR A 52 6.519 4.595 -6.421 1.00 0.00 C ATOM 729 CZ TYR A 52 6.580 3.625 -7.399 1.00 0.00 C ATOM 730 OH TYR A 52 7.796 3.088 -7.755 1.00 0.00 O ATOM 0 H TYR A 52 1.694 4.500 -8.344 1.00 0.00 H new ATOM 0 HA TYR A 52 1.424 6.856 -6.870 1.00 0.00 H new ATOM 0 HB2 TYR A 52 2.896 5.829 -5.340 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.077 4.490 -6.120 1.00 0.00 H new ATOM 0 HD1 TYR A 52 3.312 3.390 -8.153 1.00 0.00 H new ATOM 0 HD2 TYR A 52 5.251 5.887 -5.296 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.480 2.430 -8.787 1.00 0.00 H new ATOM 0 HE2 TYR A 52 7.422 4.935 -5.936 1.00 0.00 H new ATOM 0 HH TYR A 52 8.506 3.504 -7.222 1.00 0.00 H new ATOM 740 N LYS A 53 4.139 6.704 -8.732 1.00 0.00 N ATOM 741 CA LYS A 53 5.226 7.499 -9.291 1.00 0.00 C ATOM 742 C LYS A 53 4.733 8.884 -9.698 1.00 0.00 C ATOM 743 O LYS A 53 5.336 9.897 -9.342 1.00 0.00 O ATOM 744 CB LYS A 53 5.836 6.788 -10.500 1.00 0.00 C ATOM 745 CG LYS A 53 6.595 5.521 -10.142 1.00 0.00 C ATOM 746 CD LYS A 53 7.723 5.251 -11.123 1.00 0.00 C ATOM 747 CE LYS A 53 7.213 4.581 -12.390 1.00 0.00 C ATOM 748 NZ LYS A 53 6.359 5.496 -13.196 1.00 0.00 N ATOM 0 H LYS A 53 4.084 5.752 -9.095 1.00 0.00 H new ATOM 0 HA LYS A 53 5.990 7.616 -8.522 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.041 6.539 -11.203 1.00 0.00 H new ATOM 0 HB3 LYS A 53 6.511 7.474 -11.012 1.00 0.00 H new ATOM 0 HG2 LYS A 53 7.002 5.612 -9.135 1.00 0.00 H new ATOM 0 HG3 LYS A 53 5.908 4.674 -10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 53 8.216 6.189 -11.379 1.00 0.00 H new ATOM 0 HD3 LYS A 53 8.473 4.616 -10.651 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.059 4.250 -12.992 1.00 0.00 H new ATOM 0 HE3 LYS A 53 6.643 3.691 -12.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 6.405 5.221 -14.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 5.375 5.434 -12.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 6.699 6.473 -13.089 1.00 0.00 H new ATOM 762 N SER A 54 3.634 8.921 -10.443 1.00 0.00 N ATOM 763 CA SER A 54 3.061 10.182 -10.900 1.00 0.00 C ATOM 764 C SER A 54 2.756 11.099 -9.720 1.00 0.00 C ATOM 765 O SER A 54 2.973 12.310 -9.787 1.00 0.00 O ATOM 766 CB SER A 54 1.786 9.926 -11.705 1.00 0.00 C ATOM 767 OG SER A 54 2.068 9.204 -12.891 1.00 0.00 O ATOM 0 H SER A 54 3.122 8.092 -10.744 1.00 0.00 H new ATOM 0 HA SER A 54 3.793 10.674 -11.540 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.074 9.368 -11.097 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.315 10.876 -11.957 1.00 0.00 H new ATOM 0 HG SER A 54 1.236 9.052 -13.387 1.00 0.00 H new ATOM 773 N HIS A 55 2.251 10.514 -8.638 1.00 0.00 N ATOM 774 CA HIS A 55 1.916 11.277 -7.442 1.00 0.00 C ATOM 775 C HIS A 55 3.160 11.931 -6.848 1.00 0.00 C ATOM 776 O HIS A 55 3.945 11.283 -6.156 1.00 0.00 O ATOM 777 CB HIS A 55 1.256 10.371 -6.401 1.00 0.00 C ATOM 778 CG HIS A 55 0.606 11.122 -5.280 1.00 0.00 C ATOM 779 ND1 HIS A 55 -0.173 12.242 -5.477 1.00 0.00 N ATOM 780 CD2 HIS A 55 0.620 10.905 -3.944 1.00 0.00 C ATOM 781 CE1 HIS A 55 -0.608 12.684 -4.311 1.00 0.00 C ATOM 782 NE2 HIS A 55 -0.142 11.889 -3.364 1.00 0.00 N ATOM 0 H HIS A 55 2.065 9.514 -8.566 1.00 0.00 H new ATOM 0 HA HIS A 55 1.215 12.062 -7.727 1.00 0.00 H new ATOM 0 HB2 HIS A 55 0.508 9.750 -6.894 1.00 0.00 H new ATOM 0 HB3 HIS A 55 2.007 9.698 -5.989 1.00 0.00 H new ATOM 0 HD2 HIS A 55 1.135 10.107 -3.430 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -1.237 13.548 -4.158 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -0.319 11.990 -2.365 1.00 0.00 H new ATOM 790 N VAL A 56 3.335 13.219 -7.125 1.00 0.00 N ATOM 791 CA VAL A 56 4.483 13.961 -6.619 1.00 0.00 C ATOM 792 C VAL A 56 4.139 14.691 -5.325 1.00 0.00 C ATOM 793 O VAL A 56 4.653 14.359 -4.256 1.00 0.00 O ATOM 794 CB VAL A 56 4.991 14.984 -7.652 1.00 0.00 C ATOM 795 CG1 VAL A 56 6.175 15.762 -7.097 1.00 0.00 C ATOM 796 CG2 VAL A 56 5.363 14.287 -8.952 1.00 0.00 C ATOM 0 H VAL A 56 2.696 13.770 -7.697 1.00 0.00 H new ATOM 0 HA VAL A 56 5.269 13.232 -6.424 1.00 0.00 H new ATOM 0 HB VAL A 56 4.189 15.692 -7.862 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.520 16.480 -7.841 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.871 16.293 -6.195 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.984 15.072 -6.857 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.720 15.024 -9.671 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.149 13.556 -8.761 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.487 13.780 -9.357 1.00 0.00 H new ATOM 806 N LYS A 57 3.266 15.687 -5.428 1.00 0.00 N ATOM 807 CA LYS A 57 2.850 16.464 -4.267 1.00 0.00 C ATOM 808 C LYS A 57 1.347 16.339 -4.039 1.00 0.00 C ATOM 809 O LYS A 57 0.558 16.409 -4.981 1.00 0.00 O ATOM 810 CB LYS A 57 3.228 17.935 -4.450 1.00 0.00 C ATOM 811 CG LYS A 57 4.709 18.211 -4.255 1.00 0.00 C ATOM 812 CD LYS A 57 4.994 19.702 -4.184 1.00 0.00 C ATOM 813 CE LYS A 57 4.945 20.211 -2.751 1.00 0.00 C ATOM 814 NZ LYS A 57 3.581 20.675 -2.374 1.00 0.00 N ATOM 0 H LYS A 57 2.832 15.975 -6.305 1.00 0.00 H new ATOM 0 HA LYS A 57 3.367 16.069 -3.392 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.936 18.255 -5.450 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.658 18.539 -3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.052 17.730 -3.339 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.273 17.771 -5.077 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.976 19.907 -4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 57 4.265 20.242 -4.788 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.259 19.418 -2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 57 5.653 21.031 -2.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.652 21.374 -1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 3.122 21.112 -3.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.015 19.864 -2.052 1.00 0.00 H new ATOM 828 N CYS A 58 0.957 16.157 -2.781 1.00 0.00 N ATOM 829 CA CYS A 58 -0.451 16.024 -2.429 1.00 0.00 C ATOM 830 C CYS A 58 -1.245 17.242 -2.892 1.00 0.00 C ATOM 831 O CYS A 58 -2.361 17.113 -3.396 1.00 0.00 O ATOM 832 CB CYS A 58 -0.605 15.845 -0.917 1.00 0.00 C ATOM 833 SG CYS A 58 0.070 14.277 -0.281 1.00 0.00 S ATOM 0 H CYS A 58 1.597 16.098 -1.989 1.00 0.00 H new ATOM 0 HA CYS A 58 -0.845 15.142 -2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.109 16.673 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.663 15.903 -0.661 1.00 0.00 H new ATOM 0 HG CYS A 58 -0.699 13.294 -0.645 1.00 0.00 H new