USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 161:sc= -0.113 (180deg=-0.608) USER MOD Single : A 3 ASN : amide:sc= -0.332 K(o=-0.33,f=-2.2!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -1.32 K(o=-1.3,f=-2.9!) USER MOD Single : A 12 ASN : amide:sc= -1.9 K(o=-1.9,f=-2.7!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00418 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.1) USER MOD Single : A 28 MET CE :methyl 179:sc= -5.95! (180deg=-6.07!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.375 12.045 -0.556 1.00 0.00 N ATOM 2 CA ASP A 1 -7.806 11.946 -0.296 1.00 0.00 C ATOM 3 C ASP A 1 -8.604 12.043 -1.593 1.00 0.00 C ATOM 4 O ASP A 1 -9.410 11.167 -1.905 1.00 0.00 O ATOM 5 CB ASP A 1 -8.248 13.048 0.670 1.00 0.00 C ATOM 6 CG ASP A 1 -9.295 12.566 1.656 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.367 12.107 1.206 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.044 12.647 2.876 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.879 12.298 0.322 1.00 0.00 H new ATOM 0 H2 ASP A 1 -6.021 11.130 -0.902 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.203 12.777 -1.274 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.000 10.974 0.157 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -7.381 13.418 1.217 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.648 13.888 0.101 1.00 0.00 H new ATOM 13 N VAL A 2 -8.372 13.115 -2.345 1.00 0.00 N ATOM 14 CA VAL A 2 -9.068 13.327 -3.608 1.00 0.00 C ATOM 15 C VAL A 2 -8.417 12.534 -4.736 1.00 0.00 C ATOM 16 O VAL A 2 -7.214 12.648 -4.973 1.00 0.00 O ATOM 17 CB VAL A 2 -9.092 14.818 -3.991 1.00 0.00 C ATOM 18 CG1 VAL A 2 -9.976 15.045 -5.208 1.00 0.00 C ATOM 19 CG2 VAL A 2 -9.561 15.663 -2.817 1.00 0.00 C ATOM 0 H VAL A 2 -7.708 13.849 -2.101 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.091 12.978 -3.468 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.078 15.124 -4.247 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.980 16.105 -5.462 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.590 14.471 -6.050 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.993 14.722 -4.984 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.572 16.714 -3.106 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.566 15.356 -2.527 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.882 15.525 -1.975 1.00 0.00 H new ATOM 29 N ASN A 3 -9.218 11.731 -5.427 1.00 0.00 N ATOM 30 CA ASN A 3 -8.720 10.918 -6.531 1.00 0.00 C ATOM 31 C ASN A 3 -7.628 9.963 -6.055 1.00 0.00 C ATOM 32 O ASN A 3 -6.739 9.591 -6.822 1.00 0.00 O ATOM 33 CB ASN A 3 -8.182 11.814 -7.650 1.00 0.00 C ATOM 34 CG ASN A 3 -9.024 11.736 -8.908 1.00 0.00 C ATOM 35 OD1 ASN A 3 -9.787 10.789 -9.102 1.00 0.00 O ATOM 36 ND2 ASN A 3 -8.888 12.734 -9.773 1.00 0.00 N ATOM 0 H ASN A 3 -10.216 11.625 -5.242 1.00 0.00 H new ATOM 0 HA ASN A 3 -9.550 10.326 -6.918 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.149 12.846 -7.301 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -7.158 11.524 -7.883 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -9.428 12.736 -10.639 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.244 13.499 -9.572 1.00 0.00 H new ATOM 43 N GLU A 4 -7.702 9.570 -4.788 1.00 0.00 N ATOM 44 CA GLU A 4 -6.720 8.658 -4.212 1.00 0.00 C ATOM 45 C GLU A 4 -7.384 7.695 -3.232 1.00 0.00 C ATOM 46 O GLU A 4 -7.173 6.485 -3.298 1.00 0.00 O ATOM 47 CB GLU A 4 -5.617 9.445 -3.503 1.00 0.00 C ATOM 48 CG GLU A 4 -4.793 10.315 -4.438 1.00 0.00 C ATOM 49 CD GLU A 4 -3.747 9.526 -5.200 1.00 0.00 C ATOM 50 OE1 GLU A 4 -3.957 8.313 -5.412 1.00 0.00 O ATOM 51 OE2 GLU A 4 -2.719 10.121 -5.586 1.00 0.00 O ATOM 0 H GLU A 4 -8.431 9.868 -4.140 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.279 8.078 -5.023 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.067 10.075 -2.736 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.954 8.746 -2.992 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.457 10.810 -5.147 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.302 11.098 -3.861 1.00 0.00 H new ATOM 58 N CYS A 5 -8.188 8.242 -2.327 1.00 0.00 N ATOM 59 CA CYS A 5 -8.885 7.433 -1.336 1.00 0.00 C ATOM 60 C CYS A 5 -10.357 7.270 -1.703 1.00 0.00 C ATOM 61 O CYS A 5 -11.212 7.120 -0.830 1.00 0.00 O ATOM 62 CB CYS A 5 -8.761 8.068 0.051 1.00 0.00 C ATOM 63 SG CYS A 5 -7.144 7.807 0.848 1.00 0.00 S ATOM 0 H CYS A 5 -8.373 9.243 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.422 6.446 -1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.943 9.139 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.541 7.662 0.695 1.00 0.00 H new ATOM 68 N ILE A 6 -10.644 7.300 -3.001 1.00 0.00 N ATOM 69 CA ILE A 6 -12.013 7.155 -3.483 1.00 0.00 C ATOM 70 C ILE A 6 -12.316 5.704 -3.846 1.00 0.00 C ATOM 71 O ILE A 6 -13.448 5.243 -3.705 1.00 0.00 O ATOM 72 CB ILE A 6 -12.276 8.052 -4.710 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.750 7.981 -5.116 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.379 7.648 -5.871 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.107 8.909 -6.258 1.00 0.00 C ATOM 0 H ILE A 6 -9.948 7.423 -3.736 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.671 7.467 -2.671 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.042 9.082 -4.442 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.991 6.957 -5.401 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.369 8.225 -4.253 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.579 8.292 -6.727 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.335 7.750 -5.577 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.580 6.612 -6.142 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.166 8.806 -6.493 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.898 9.939 -5.969 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.514 8.651 -7.136 1.00 0.00 H new ATOM 87 N SER A 7 -11.296 4.991 -4.312 1.00 0.00 N ATOM 88 CA SER A 7 -11.454 3.592 -4.694 1.00 0.00 C ATOM 89 C SER A 7 -10.295 2.741 -4.177 1.00 0.00 C ATOM 90 O SER A 7 -10.130 1.592 -4.586 1.00 0.00 O ATOM 91 CB SER A 7 -11.551 3.467 -6.215 1.00 0.00 C ATOM 92 OG SER A 7 -10.287 3.664 -6.825 1.00 0.00 O ATOM 0 H SER A 7 -10.352 5.358 -4.434 1.00 0.00 H new ATOM 0 HA SER A 7 -12.375 3.225 -4.242 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.936 2.482 -6.478 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.261 4.199 -6.599 1.00 0.00 H new ATOM 0 HG SER A 7 -10.376 3.577 -7.797 1.00 0.00 H new ATOM 98 N ASN A 8 -9.495 3.309 -3.275 1.00 0.00 N ATOM 99 CA ASN A 8 -8.357 2.596 -2.706 1.00 0.00 C ATOM 100 C ASN A 8 -7.352 2.207 -3.791 1.00 0.00 C ATOM 101 O ASN A 8 -7.680 1.446 -4.704 1.00 0.00 O ATOM 102 CB ASN A 8 -8.833 1.344 -1.965 1.00 0.00 C ATOM 103 CG ASN A 8 -9.335 1.653 -0.568 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.503 1.987 -0.376 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.449 1.546 0.416 1.00 0.00 N ATOM 0 H ASN A 8 -9.615 4.259 -2.925 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.860 3.263 -2.002 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.629 0.868 -2.537 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.013 0.628 -1.903 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.728 1.744 1.377 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.490 1.266 0.211 1.00 0.00 H new ATOM 112 N PRO A 9 -6.111 2.719 -3.710 1.00 0.00 N ATOM 113 CA PRO A 9 -5.067 2.411 -4.692 1.00 0.00 C ATOM 114 C PRO A 9 -4.500 1.006 -4.515 1.00 0.00 C ATOM 115 O PRO A 9 -3.849 0.471 -5.413 1.00 0.00 O ATOM 116 CB PRO A 9 -3.994 3.458 -4.398 1.00 0.00 C ATOM 117 CG PRO A 9 -4.148 3.748 -2.948 1.00 0.00 C ATOM 118 CD PRO A 9 -5.621 3.631 -2.656 1.00 0.00 C ATOM 0 HA PRO A 9 -5.445 2.438 -5.714 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.997 3.080 -4.624 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.138 4.355 -5.000 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.574 3.044 -2.346 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.781 4.746 -2.708 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.802 3.227 -1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.117 4.600 -2.702 1.00 0.00 H new ATOM 126 N CYS A 10 -4.749 0.414 -3.350 1.00 0.00 N ATOM 127 CA CYS A 10 -4.261 -0.929 -3.054 1.00 0.00 C ATOM 128 C CYS A 10 -4.773 -1.932 -4.085 1.00 0.00 C ATOM 129 O CYS A 10 -5.280 -1.546 -5.138 1.00 0.00 O ATOM 130 CB CYS A 10 -4.690 -1.352 -1.647 1.00 0.00 C ATOM 131 SG CYS A 10 -4.426 -0.079 -0.367 1.00 0.00 S ATOM 0 H CYS A 10 -5.286 0.843 -2.596 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.172 -0.914 -3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.747 -1.617 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.141 -2.251 -1.367 1.00 0.00 H new ATOM 136 N GLN A 11 -4.633 -3.219 -3.782 1.00 0.00 N ATOM 137 CA GLN A 11 -5.078 -4.266 -4.695 1.00 0.00 C ATOM 138 C GLN A 11 -5.842 -5.364 -3.960 1.00 0.00 C ATOM 139 O GLN A 11 -6.861 -5.853 -4.446 1.00 0.00 O ATOM 140 CB GLN A 11 -3.879 -4.865 -5.434 1.00 0.00 C ATOM 141 CG GLN A 11 -3.821 -4.486 -6.905 1.00 0.00 C ATOM 142 CD GLN A 11 -2.416 -4.150 -7.366 1.00 0.00 C ATOM 143 OE1 GLN A 11 -1.644 -3.527 -6.638 1.00 0.00 O ATOM 144 NE2 GLN A 11 -2.077 -4.562 -8.582 1.00 0.00 N ATOM 0 H GLN A 11 -4.217 -3.561 -2.916 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.757 -3.812 -5.417 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.961 -4.537 -4.946 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.915 -5.951 -5.348 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.209 -5.310 -7.504 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.472 -3.630 -7.082 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.749 -5.076 -9.152 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.145 -4.365 -8.946 1.00 0.00 H new ATOM 153 N ASN A 12 -5.342 -5.753 -2.792 1.00 0.00 N ATOM 154 CA ASN A 12 -5.981 -6.801 -2.004 1.00 0.00 C ATOM 155 C ASN A 12 -7.015 -6.216 -1.040 1.00 0.00 C ATOM 156 O ASN A 12 -8.192 -6.101 -1.381 1.00 0.00 O ATOM 157 CB ASN A 12 -4.928 -7.605 -1.237 1.00 0.00 C ATOM 158 CG ASN A 12 -4.452 -8.819 -2.010 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.118 -9.280 -2.938 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.293 -9.344 -1.632 1.00 0.00 N ATOM 0 H ASN A 12 -4.500 -5.360 -2.371 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.503 -7.469 -2.689 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.076 -6.963 -1.014 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -5.344 -7.926 -0.282 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.921 -10.161 -2.116 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.774 -8.930 -0.858 1.00 0.00 H new ATOM 167 N ASP A 13 -6.575 -5.852 0.163 1.00 0.00 N ATOM 168 CA ASP A 13 -7.476 -5.286 1.163 1.00 0.00 C ATOM 169 C ASP A 13 -6.735 -4.320 2.081 1.00 0.00 C ATOM 170 O ASP A 13 -6.926 -4.334 3.298 1.00 0.00 O ATOM 171 CB ASP A 13 -8.119 -6.404 1.987 1.00 0.00 C ATOM 172 CG ASP A 13 -9.171 -5.882 2.947 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.273 -5.524 2.481 1.00 0.00 O ATOM 174 OD2 ASP A 13 -8.892 -5.832 4.163 1.00 0.00 O ATOM 0 H ASP A 13 -5.605 -5.938 0.467 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.257 -4.732 0.642 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.573 -7.132 1.315 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.346 -6.928 2.549 1.00 0.00 H new ATOM 179 N ALA A 14 -5.888 -3.483 1.494 1.00 0.00 N ATOM 180 CA ALA A 14 -5.119 -2.511 2.262 1.00 0.00 C ATOM 181 C ALA A 14 -5.808 -1.151 2.276 1.00 0.00 C ATOM 182 O ALA A 14 -6.626 -0.848 1.407 1.00 0.00 O ATOM 183 CB ALA A 14 -3.713 -2.387 1.695 1.00 0.00 C ATOM 0 H ALA A 14 -5.716 -3.458 0.489 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.055 -2.866 3.291 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.149 -1.658 2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.214 -3.355 1.744 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.767 -2.059 0.657 1.00 0.00 H new ATOM 189 N THR A 15 -5.472 -0.333 3.269 1.00 0.00 N ATOM 190 CA THR A 15 -6.058 0.997 3.397 1.00 0.00 C ATOM 191 C THR A 15 -5.161 2.047 2.747 1.00 0.00 C ATOM 192 O THR A 15 -3.963 1.827 2.567 1.00 0.00 O ATOM 193 CB THR A 15 -6.283 1.340 4.871 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.246 0.172 5.670 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.606 2.030 5.128 1.00 0.00 C ATOM 0 H THR A 15 -4.797 -0.568 3.997 1.00 0.00 H new ATOM 0 HA THR A 15 -7.019 0.996 2.884 1.00 0.00 H new ATOM 0 HB THR A 15 -5.476 2.024 5.135 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.390 0.413 6.609 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.703 2.246 6.192 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.646 2.962 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.422 1.380 4.813 1.00 0.00 H new ATOM 203 N CYS A 16 -5.747 3.187 2.397 1.00 0.00 N ATOM 204 CA CYS A 16 -4.999 4.268 1.767 1.00 0.00 C ATOM 205 C CYS A 16 -4.426 5.218 2.815 1.00 0.00 C ATOM 206 O CYS A 16 -5.019 5.422 3.873 1.00 0.00 O ATOM 207 CB CYS A 16 -5.896 5.041 0.798 1.00 0.00 C ATOM 208 SG CYS A 16 -7.272 5.925 1.601 1.00 0.00 S ATOM 0 H CYS A 16 -6.737 3.386 2.539 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.171 3.827 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.286 5.760 0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.304 4.346 0.064 1.00 0.00 H new ATOM 213 N LEU A 17 -3.268 5.797 2.511 1.00 0.00 N ATOM 214 CA LEU A 17 -2.613 6.726 3.424 1.00 0.00 C ATOM 215 C LEU A 17 -2.018 7.908 2.665 1.00 0.00 C ATOM 216 O LEU A 17 -0.803 7.998 2.489 1.00 0.00 O ATOM 217 CB LEU A 17 -1.518 6.010 4.218 1.00 0.00 C ATOM 218 CG LEU A 17 -0.922 6.818 5.373 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.533 6.388 6.698 1.00 0.00 C ATOM 220 CD2 LEU A 17 0.592 6.664 5.408 1.00 0.00 C ATOM 0 H LEU A 17 -2.764 5.638 1.638 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.365 7.104 4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.928 5.082 4.617 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.715 5.736 3.534 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.157 7.870 5.212 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.097 6.974 7.507 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.610 6.551 6.672 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.330 5.330 6.866 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.998 7.246 6.236 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.848 5.613 5.543 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.016 7.023 4.470 1.00 0.00 H new ATOM 232 N ASP A 18 -2.884 8.814 2.218 1.00 0.00 N ATOM 233 CA ASP A 18 -2.446 9.992 1.479 1.00 0.00 C ATOM 234 C ASP A 18 -2.286 11.189 2.411 1.00 0.00 C ATOM 235 O ASP A 18 -3.175 11.490 3.207 1.00 0.00 O ATOM 236 CB ASP A 18 -3.449 10.325 0.371 1.00 0.00 C ATOM 237 CG ASP A 18 -2.867 11.252 -0.676 1.00 0.00 C ATOM 238 OD1 ASP A 18 -1.885 11.959 -0.363 1.00 0.00 O ATOM 239 OD2 ASP A 18 -3.391 11.273 -1.809 1.00 0.00 O ATOM 0 H ASP A 18 -3.893 8.754 2.355 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.478 9.771 1.030 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.778 9.402 -0.107 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.332 10.788 0.811 1.00 0.00 H new ATOM 244 N GLN A 19 -1.148 11.866 2.308 1.00 0.00 N ATOM 245 CA GLN A 19 -0.872 13.030 3.144 1.00 0.00 C ATOM 246 C GLN A 19 -0.517 14.243 2.290 1.00 0.00 C ATOM 247 O GLN A 19 -1.272 15.213 2.227 1.00 0.00 O ATOM 248 CB GLN A 19 0.268 12.724 4.117 1.00 0.00 C ATOM 249 CG GLN A 19 -0.205 12.160 5.448 1.00 0.00 C ATOM 250 CD GLN A 19 0.806 12.367 6.559 1.00 0.00 C ATOM 251 OE1 GLN A 19 1.825 11.681 6.622 1.00 0.00 O ATOM 252 NE2 GLN A 19 0.526 13.317 7.444 1.00 0.00 N ATOM 0 H GLN A 19 -0.401 11.630 1.654 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.773 13.261 3.711 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.951 12.013 3.652 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.835 13.637 4.299 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.147 12.634 5.725 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.405 11.094 5.337 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.331 13.862 7.353 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.168 13.501 8.215 1.00 0.00 H new ATOM 261 N ILE A 20 0.640 14.184 1.637 1.00 0.00 N ATOM 262 CA ILE A 20 1.095 15.278 0.789 1.00 0.00 C ATOM 263 C ILE A 20 1.464 14.777 -0.603 1.00 0.00 C ATOM 264 O ILE A 20 2.640 14.711 -0.961 1.00 0.00 O ATOM 265 CB ILE A 20 2.311 15.998 1.405 1.00 0.00 C ATOM 266 CG1 ILE A 20 2.052 16.317 2.879 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.623 17.269 0.629 1.00 0.00 C ATOM 268 CD1 ILE A 20 2.646 15.299 3.829 1.00 0.00 C ATOM 0 H ILE A 20 1.279 13.390 1.680 1.00 0.00 H new ATOM 0 HA ILE A 20 0.268 15.983 0.710 1.00 0.00 H new ATOM 0 HB ILE A 20 3.175 15.336 1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.464 17.300 3.108 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.977 16.375 3.047 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.484 17.766 1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.847 17.017 -0.407 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.762 17.936 0.662 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.424 15.587 4.856 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.216 14.318 3.627 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.726 15.257 3.689 1.00 0.00 H new ATOM 280 N GLY A 21 0.450 14.419 -1.385 1.00 0.00 N ATOM 281 CA GLY A 21 0.688 13.925 -2.727 1.00 0.00 C ATOM 282 C GLY A 21 0.972 12.437 -2.756 1.00 0.00 C ATOM 283 O GLY A 21 0.303 11.684 -3.464 1.00 0.00 O ATOM 0 H GLY A 21 -0.532 14.463 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.182 14.138 -3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.531 14.461 -3.164 1.00 0.00 H new ATOM 287 N GLU A 22 1.965 12.011 -1.982 1.00 0.00 N ATOM 288 CA GLU A 22 2.337 10.603 -1.921 1.00 0.00 C ATOM 289 C GLU A 22 1.556 9.882 -0.826 1.00 0.00 C ATOM 290 O GLU A 22 0.997 10.514 0.071 1.00 0.00 O ATOM 291 CB GLU A 22 3.841 10.462 -1.670 1.00 0.00 C ATOM 292 CG GLU A 22 4.295 9.024 -1.480 1.00 0.00 C ATOM 293 CD GLU A 22 5.802 8.874 -1.557 1.00 0.00 C ATOM 294 OE1 GLU A 22 6.496 9.364 -0.642 1.00 0.00 O ATOM 295 OE2 GLU A 22 6.288 8.265 -2.534 1.00 0.00 O ATOM 0 H GLU A 22 2.526 12.621 -1.388 1.00 0.00 H new ATOM 0 HA GLU A 22 2.091 10.145 -2.879 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.383 10.897 -2.509 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.109 11.038 -0.784 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.946 8.661 -0.513 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.832 8.397 -2.242 1.00 0.00 H new ATOM 302 N PHE A 23 1.525 8.556 -0.905 1.00 0.00 N ATOM 303 CA PHE A 23 0.815 7.749 0.079 1.00 0.00 C ATOM 304 C PHE A 23 1.354 6.325 0.109 1.00 0.00 C ATOM 305 O PHE A 23 2.269 5.980 -0.639 1.00 0.00 O ATOM 306 CB PHE A 23 -0.680 7.730 -0.232 1.00 0.00 C ATOM 307 CG PHE A 23 -1.001 7.226 -1.606 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.143 5.871 -1.845 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.163 8.112 -2.656 1.00 0.00 C ATOM 310 CE1 PHE A 23 -1.443 5.407 -3.111 1.00 0.00 C ATOM 311 CE2 PHE A 23 -1.462 7.656 -3.923 1.00 0.00 C ATOM 312 CZ PHE A 23 -1.603 6.302 -4.153 1.00 0.00 C ATOM 0 H PHE A 23 1.983 8.018 -1.640 1.00 0.00 H new ATOM 0 HA PHE A 23 0.972 8.198 1.060 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.187 7.105 0.503 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.078 8.739 -0.122 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.018 5.169 -1.034 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.054 9.172 -2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.552 4.347 -3.287 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.586 8.358 -4.735 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.838 5.943 -5.144 1.00 0.00 H new ATOM 322 N GLN A 24 0.778 5.501 0.977 1.00 0.00 N ATOM 323 CA GLN A 24 1.197 4.111 1.105 1.00 0.00 C ATOM 324 C GLN A 24 0.033 3.228 1.540 1.00 0.00 C ATOM 325 O GLN A 24 -0.782 3.623 2.374 1.00 0.00 O ATOM 326 CB GLN A 24 2.347 3.996 2.109 1.00 0.00 C ATOM 327 CG GLN A 24 3.489 3.117 1.627 1.00 0.00 C ATOM 328 CD GLN A 24 4.851 3.709 1.935 1.00 0.00 C ATOM 329 OE1 GLN A 24 5.722 3.035 2.486 1.00 0.00 O ATOM 330 NE2 GLN A 24 5.041 4.974 1.581 1.00 0.00 N ATOM 0 H GLN A 24 0.019 5.772 1.603 1.00 0.00 H new ATOM 0 HA GLN A 24 1.540 3.768 0.129 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.732 4.993 2.323 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.961 3.595 3.046 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.409 2.136 2.095 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.397 2.966 0.551 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.291 5.495 1.127 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.937 5.426 1.763 1.00 0.00 H new ATOM 339 N CYS A 25 -0.036 2.027 0.974 1.00 0.00 N ATOM 340 CA CYS A 25 -1.098 1.086 1.308 1.00 0.00 C ATOM 341 C CYS A 25 -0.683 0.202 2.481 1.00 0.00 C ATOM 342 O CYS A 25 0.432 -0.320 2.512 1.00 0.00 O ATOM 343 CB CYS A 25 -1.442 0.213 0.098 1.00 0.00 C ATOM 344 SG CYS A 25 -2.751 0.897 -0.969 1.00 0.00 S ATOM 0 H CYS A 25 0.631 1.683 0.283 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.980 1.659 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.541 0.068 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.753 -0.770 0.450 1.00 0.00 H new ATOM 349 N ILE A 26 -1.584 0.042 3.445 1.00 0.00 N ATOM 350 CA ILE A 26 -1.309 -0.776 4.619 1.00 0.00 C ATOM 351 C ILE A 26 -2.004 -2.129 4.522 1.00 0.00 C ATOM 352 O ILE A 26 -3.223 -2.201 4.370 1.00 0.00 O ATOM 353 CB ILE A 26 -1.762 -0.075 5.912 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.244 1.364 5.946 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.280 -0.847 7.131 1.00 0.00 C ATOM 356 CD1 ILE A 26 0.266 1.464 5.966 1.00 0.00 C ATOM 0 H ILE A 26 -2.511 0.468 3.436 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.230 -0.924 4.653 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.852 -0.049 5.931 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.624 1.899 5.075 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.645 1.865 6.827 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.609 -0.338 8.037 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.694 -1.855 7.110 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.191 -0.902 7.120 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.561 2.513 5.990 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.652 0.958 6.851 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.674 0.993 5.072 1.00 0.00 H new ATOM 368 N CYS A 27 -1.221 -3.201 4.609 1.00 0.00 N ATOM 369 CA CYS A 27 -1.766 -4.553 4.529 1.00 0.00 C ATOM 370 C CYS A 27 -1.472 -5.339 5.806 1.00 0.00 C ATOM 371 O CYS A 27 -1.053 -4.770 6.814 1.00 0.00 O ATOM 372 CB CYS A 27 -1.193 -5.283 3.309 1.00 0.00 C ATOM 373 SG CYS A 27 0.588 -5.010 3.035 1.00 0.00 S ATOM 0 H CYS A 27 -0.210 -3.160 4.735 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.848 -4.479 4.420 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.371 -6.352 3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.738 -4.963 2.421 1.00 0.00 H new ATOM 378 N MET A 28 -1.704 -6.649 5.758 1.00 0.00 N ATOM 379 CA MET A 28 -1.474 -7.512 6.912 1.00 0.00 C ATOM 380 C MET A 28 -0.042 -8.050 6.918 1.00 0.00 C ATOM 381 O MET A 28 0.437 -8.551 5.901 1.00 0.00 O ATOM 382 CB MET A 28 -2.459 -8.684 6.889 1.00 0.00 C ATOM 383 CG MET A 28 -3.691 -8.474 7.756 1.00 0.00 C ATOM 384 SD MET A 28 -3.312 -8.381 9.519 1.00 0.00 S ATOM 385 CE MET A 28 -2.035 -9.631 9.677 1.00 0.00 C ATOM 0 H MET A 28 -2.051 -7.135 4.931 1.00 0.00 H new ATOM 0 HA MET A 28 -1.626 -6.920 7.815 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.776 -8.858 5.861 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.943 -9.585 7.221 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.191 -7.555 7.449 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.392 -9.291 7.584 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.692 -9.672 10.711 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.439 -10.602 9.389 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.197 -9.379 9.027 1.00 0.00 H new ATOM 395 N PRO A 29 0.658 -7.964 8.070 1.00 0.00 N ATOM 396 CA PRO A 29 2.030 -8.451 8.218 1.00 0.00 C ATOM 397 C PRO A 29 2.298 -9.710 7.399 1.00 0.00 C ATOM 398 O PRO A 29 1.975 -10.821 7.822 1.00 0.00 O ATOM 399 CB PRO A 29 2.138 -8.753 9.724 1.00 0.00 C ATOM 400 CG PRO A 29 0.862 -8.269 10.348 1.00 0.00 C ATOM 401 CD PRO A 29 0.183 -7.396 9.331 1.00 0.00 C ATOM 0 HA PRO A 29 2.760 -7.725 7.859 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.274 -9.821 9.897 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.999 -8.247 10.160 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.224 -9.109 10.624 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.066 -7.711 11.262 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.903 -7.442 9.415 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.467 -6.349 9.439 1.00 0.00 H new ATOM 409 N GLY A 30 2.883 -9.526 6.221 1.00 0.00 N ATOM 410 CA GLY A 30 3.180 -10.649 5.352 1.00 0.00 C ATOM 411 C GLY A 30 2.794 -10.381 3.910 1.00 0.00 C ATOM 412 O GLY A 30 3.192 -11.116 3.006 1.00 0.00 O ATOM 0 H GLY A 30 3.158 -8.616 5.851 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.245 -10.874 5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.650 -11.532 5.709 1.00 0.00 H new ATOM 416 N TYR A 31 2.015 -9.323 3.694 1.00 0.00 N ATOM 417 CA TYR A 31 1.575 -8.955 2.354 1.00 0.00 C ATOM 418 C TYR A 31 2.571 -8.001 1.701 1.00 0.00 C ATOM 419 O TYR A 31 2.655 -6.830 2.069 1.00 0.00 O ATOM 420 CB TYR A 31 0.192 -8.303 2.415 1.00 0.00 C ATOM 421 CG TYR A 31 -0.941 -9.288 2.603 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.918 -10.213 3.638 1.00 0.00 C ATOM 423 CD2 TYR A 31 -2.033 -9.290 1.744 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.952 -11.114 3.813 1.00 0.00 C ATOM 425 CE2 TYR A 31 -3.070 -10.187 1.912 1.00 0.00 C ATOM 426 CZ TYR A 31 -3.026 -11.097 2.947 1.00 0.00 C ATOM 427 OH TYR A 31 -4.057 -11.992 3.118 1.00 0.00 O ATOM 0 H TYR A 31 1.676 -8.706 4.432 1.00 0.00 H new ATOM 0 HA TYR A 31 1.517 -9.861 1.751 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.176 -7.584 3.234 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.024 -7.742 1.496 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.079 -10.229 4.318 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.072 -8.579 0.932 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.919 -11.827 4.623 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.912 -10.176 1.235 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.735 -11.847 2.425 1.00 0.00 H new ATOM 437 N GLU A 32 3.326 -8.511 0.733 1.00 0.00 N ATOM 438 CA GLU A 32 4.319 -7.702 0.033 1.00 0.00 C ATOM 439 C GLU A 32 3.707 -7.026 -1.192 1.00 0.00 C ATOM 440 O GLU A 32 2.488 -7.016 -1.362 1.00 0.00 O ATOM 441 CB GLU A 32 5.509 -8.570 -0.384 1.00 0.00 C ATOM 442 CG GLU A 32 6.794 -8.233 0.354 1.00 0.00 C ATOM 443 CD GLU A 32 7.968 -9.076 -0.106 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.192 -9.164 -1.331 1.00 0.00 O ATOM 445 OE2 GLU A 32 8.663 -9.647 0.760 1.00 0.00 O ATOM 0 H GLU A 32 3.270 -9.479 0.416 1.00 0.00 H new ATOM 0 HA GLU A 32 4.667 -6.925 0.714 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.263 -9.617 -0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.674 -8.456 -1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.028 -7.179 0.206 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.643 -8.379 1.424 1.00 0.00 H new ATOM 452 N GLY A 33 4.561 -6.463 -2.041 1.00 0.00 N ATOM 453 CA GLY A 33 4.087 -5.793 -3.238 1.00 0.00 C ATOM 454 C GLY A 33 4.392 -4.309 -3.233 1.00 0.00 C ATOM 455 O GLY A 33 5.047 -3.805 -2.320 1.00 0.00 O ATOM 0 H GLY A 33 5.574 -6.459 -1.921 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.547 -6.252 -4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.011 -5.939 -3.330 1.00 0.00 H new ATOM 459 N VAL A 34 3.917 -3.606 -4.257 1.00 0.00 N ATOM 460 CA VAL A 34 4.143 -2.170 -4.368 1.00 0.00 C ATOM 461 C VAL A 34 3.028 -1.385 -3.685 1.00 0.00 C ATOM 462 O VAL A 34 3.251 -0.282 -3.183 1.00 0.00 O ATOM 463 CB VAL A 34 4.238 -1.727 -5.840 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.547 -2.197 -6.455 1.00 0.00 C ATOM 465 CG2 VAL A 34 3.049 -2.250 -6.634 1.00 0.00 C ATOM 0 H VAL A 34 3.374 -4.008 -5.021 1.00 0.00 H new ATOM 0 HA VAL A 34 5.091 -1.960 -3.872 1.00 0.00 H new ATOM 0 HB VAL A 34 4.217 -0.638 -5.875 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.597 -1.875 -7.495 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.383 -1.769 -5.902 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.601 -3.285 -6.409 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.134 -1.927 -7.672 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.035 -3.339 -6.593 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.126 -1.859 -6.207 1.00 0.00 H new ATOM 475 N TYR A 35 1.830 -1.959 -3.668 1.00 0.00 N ATOM 476 CA TYR A 35 0.681 -1.311 -3.046 1.00 0.00 C ATOM 477 C TYR A 35 -0.011 -2.253 -2.067 1.00 0.00 C ATOM 478 O TYR A 35 -1.223 -2.174 -1.868 1.00 0.00 O ATOM 479 CB TYR A 35 -0.315 -0.850 -4.114 1.00 0.00 C ATOM 480 CG TYR A 35 0.035 0.483 -4.737 1.00 0.00 C ATOM 481 CD1 TYR A 35 1.217 0.652 -5.446 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.818 1.574 -4.617 1.00 0.00 C ATOM 483 CE1 TYR A 35 1.541 1.867 -6.018 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.502 2.793 -5.187 1.00 0.00 C ATOM 485 CZ TYR A 35 0.678 2.934 -5.886 1.00 0.00 C ATOM 486 OH TYR A 35 0.997 4.146 -6.454 1.00 0.00 O ATOM 0 H TYR A 35 1.629 -2.871 -4.078 1.00 0.00 H new ATOM 0 HA TYR A 35 1.042 -0.442 -2.496 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.368 -1.605 -4.898 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.307 -0.783 -3.668 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.895 -0.182 -5.552 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -1.743 1.467 -4.069 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.465 1.980 -6.565 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.176 3.631 -5.085 1.00 0.00 H new ATOM 0 HH TYR A 35 0.283 4.792 -6.270 1.00 0.00 H new ATOM 496 N CYS A 36 0.765 -3.145 -1.459 1.00 0.00 N ATOM 497 CA CYS A 36 0.220 -4.101 -0.502 1.00 0.00 C ATOM 498 C CYS A 36 -0.823 -4.995 -1.168 1.00 0.00 C ATOM 499 O CYS A 36 -2.005 -4.654 -1.214 1.00 0.00 O ATOM 500 CB CYS A 36 -0.411 -3.360 0.680 1.00 0.00 C ATOM 501 SG CYS A 36 0.681 -3.194 2.131 1.00 0.00 S ATOM 0 H CYS A 36 1.770 -3.226 -1.612 1.00 0.00 H new ATOM 0 HA CYS A 36 1.036 -4.727 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.712 -2.365 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.318 -3.885 0.981 1.00 0.00 H new ATOM 506 N GLU A 37 -0.380 -6.136 -1.686 1.00 0.00 N ATOM 507 CA GLU A 37 -1.284 -7.068 -2.351 1.00 0.00 C ATOM 508 C GLU A 37 -0.596 -8.402 -2.633 1.00 0.00 C ATOM 509 O GLU A 37 -0.883 -9.057 -3.636 1.00 0.00 O ATOM 510 CB GLU A 37 -1.798 -6.461 -3.657 1.00 0.00 C ATOM 511 CG GLU A 37 -0.700 -5.870 -4.526 1.00 0.00 C ATOM 512 CD GLU A 37 0.145 -6.934 -5.200 1.00 0.00 C ATOM 513 OE1 GLU A 37 -0.436 -7.871 -5.786 1.00 0.00 O ATOM 514 OE2 GLU A 37 1.389 -6.829 -5.142 1.00 0.00 O ATOM 0 H GLU A 37 0.594 -6.437 -1.659 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.125 -7.254 -1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.324 -7.230 -4.223 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.525 -5.683 -3.425 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.148 -5.231 -5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.059 -5.236 -3.914 1.00 0.00 H new ATOM 521 N ILE A 38 0.307 -8.800 -1.745 1.00 0.00 N ATOM 522 CA ILE A 38 1.028 -10.058 -1.902 1.00 0.00 C ATOM 523 C ILE A 38 1.006 -10.868 -0.610 1.00 0.00 C ATOM 524 O ILE A 38 1.287 -12.066 -0.611 1.00 0.00 O ATOM 525 CB ILE A 38 2.492 -9.822 -2.322 1.00 0.00 C ATOM 526 CG1 ILE A 38 2.558 -8.867 -3.517 1.00 0.00 C ATOM 527 CG2 ILE A 38 3.170 -11.145 -2.650 1.00 0.00 C ATOM 528 CD1 ILE A 38 2.050 -9.472 -4.809 1.00 0.00 C ATOM 0 H ILE A 38 0.557 -8.271 -0.910 1.00 0.00 H new ATOM 0 HA ILE A 38 0.520 -10.616 -2.688 1.00 0.00 H new ATOM 0 HB ILE A 38 3.024 -9.363 -1.489 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.975 -7.975 -3.290 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.590 -8.546 -3.658 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.203 -10.961 -2.945 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.153 -11.790 -1.772 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.640 -11.632 -3.469 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.128 -8.737 -5.610 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.648 -10.348 -5.061 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.008 -9.767 -4.687 1.00 0.00 H new TER 540 ILE A 38