USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 304 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 7 HIS : no HE2:sc= -2.5 K(o=-1.1,f=-11!) USER MOD Set 1.2: A 27 TYR OH : rot 7:sc= 1.37 USER MOD Set 2.1: A 15 CYS SG : rot -120:sc= -1.09! USER MOD Set 2.2: A 34 SER OG : rot -164:sc= 1.29 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -162:sc= -0.0736 (180deg=-0.485) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0308 USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= 0.856 K(o=0.86,f=-6.2!) USER MOD Single : A 17 SER OG : rot 11:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -26.611 -2.764 -7.015 1.00 0.00 N ATOM 2 CA GLY A -1 -25.341 -2.196 -7.524 1.00 0.00 C ATOM 3 C GLY A -1 -24.162 -2.584 -6.660 1.00 0.00 C ATOM 4 O GLY A -1 -23.590 -3.661 -6.828 1.00 0.00 O ATOM 0 H1 GLY A -1 -27.394 -2.475 -7.635 1.00 0.00 H new ATOM 0 H2 GLY A -1 -26.546 -3.802 -7.001 1.00 0.00 H new ATOM 0 H3 GLY A -1 -26.786 -2.415 -6.051 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -25.172 -2.541 -8.544 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -25.420 -1.110 -7.564 1.00 0.00 H new ATOM 10 N SER A 0 -23.801 -1.715 -5.729 1.00 0.00 N ATOM 11 CA SER A 0 -22.690 -1.975 -4.832 1.00 0.00 C ATOM 12 C SER A 0 -22.887 -1.227 -3.518 1.00 0.00 C ATOM 13 O SER A 0 -23.227 -0.043 -3.512 1.00 0.00 O ATOM 14 CB SER A 0 -21.371 -1.553 -5.489 1.00 0.00 C ATOM 15 OG SER A 0 -20.255 -1.925 -4.696 1.00 0.00 O ATOM 0 H SER A 0 -24.265 -0.820 -5.576 1.00 0.00 H new ATOM 0 HA SER A 0 -22.651 -3.044 -4.623 1.00 0.00 H new ATOM 0 HB2 SER A 0 -21.289 -2.014 -6.473 1.00 0.00 H new ATOM 0 HB3 SER A 0 -21.368 -0.474 -5.641 1.00 0.00 H new ATOM 0 HG SER A 0 -19.429 -1.644 -5.142 1.00 0.00 H new ATOM 21 N MET A 1 -22.694 -1.929 -2.410 1.00 0.00 N ATOM 22 CA MET A 1 -22.778 -1.316 -1.091 1.00 0.00 C ATOM 23 C MET A 1 -21.433 -0.714 -0.709 1.00 0.00 C ATOM 24 O MET A 1 -20.403 -1.381 -0.807 1.00 0.00 O ATOM 25 CB MET A 1 -23.204 -2.343 -0.039 1.00 0.00 C ATOM 26 CG MET A 1 -24.614 -2.876 -0.233 1.00 0.00 C ATOM 27 SD MET A 1 -25.081 -4.091 1.018 1.00 0.00 S ATOM 28 CE MET A 1 -23.949 -5.426 0.639 1.00 0.00 C ATOM 0 H MET A 1 -22.478 -2.926 -2.398 1.00 0.00 H new ATOM 0 HA MET A 1 -23.529 -0.527 -1.128 1.00 0.00 H new ATOM 0 HB2 MET A 1 -22.505 -3.179 -0.058 1.00 0.00 H new ATOM 0 HB3 MET A 1 -23.131 -1.888 0.949 1.00 0.00 H new ATOM 0 HG2 MET A 1 -25.319 -2.045 -0.206 1.00 0.00 H new ATOM 0 HG3 MET A 1 -24.693 -3.330 -1.221 1.00 0.00 H new ATOM 0 HE1 MET A 1 -24.310 -6.349 1.092 1.00 0.00 H new ATOM 0 HE2 MET A 1 -23.885 -5.553 -0.442 1.00 0.00 H new ATOM 0 HE3 MET A 1 -22.962 -5.189 1.036 1.00 0.00 H new ATOM 38 N ALA A 2 -21.445 0.529 -0.253 1.00 0.00 N ATOM 39 CA ALA A 2 -20.211 1.230 0.071 1.00 0.00 C ATOM 40 C ALA A 2 -19.857 1.037 1.535 1.00 0.00 C ATOM 41 O ALA A 2 -18.923 1.654 2.050 1.00 0.00 O ATOM 42 CB ALA A 2 -20.334 2.710 -0.257 1.00 0.00 C ATOM 0 H ALA A 2 -22.294 1.073 -0.099 1.00 0.00 H new ATOM 0 HA ALA A 2 -19.409 0.810 -0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.402 3.217 -0.008 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.540 2.831 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -21.149 3.144 0.322 1.00 0.00 H new ATOM 48 N GLU A 3 -20.618 0.179 2.202 1.00 0.00 N ATOM 49 CA GLU A 3 -20.372 -0.137 3.597 1.00 0.00 C ATOM 50 C GLU A 3 -19.039 -0.864 3.739 1.00 0.00 C ATOM 51 O GLU A 3 -18.279 -0.625 4.676 1.00 0.00 O ATOM 52 CB GLU A 3 -21.508 -0.998 4.157 1.00 0.00 C ATOM 53 CG GLU A 3 -21.408 -1.251 5.652 1.00 0.00 C ATOM 54 CD GLU A 3 -21.548 0.017 6.470 1.00 0.00 C ATOM 55 OE1 GLU A 3 -22.692 0.480 6.660 1.00 0.00 O ATOM 56 OE2 GLU A 3 -20.517 0.555 6.930 1.00 0.00 O ATOM 0 H GLU A 3 -21.414 -0.311 1.794 1.00 0.00 H new ATOM 0 HA GLU A 3 -20.330 0.792 4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -22.459 -0.511 3.944 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.516 -1.955 3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -22.183 -1.958 5.949 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -20.448 -1.718 5.874 1.00 0.00 H new ATOM 63 N ALA A 4 -18.754 -1.736 2.785 1.00 0.00 N ATOM 64 CA ALA A 4 -17.523 -2.503 2.800 1.00 0.00 C ATOM 65 C ALA A 4 -16.380 -1.689 2.209 1.00 0.00 C ATOM 66 O ALA A 4 -16.491 -1.153 1.102 1.00 0.00 O ATOM 67 CB ALA A 4 -17.701 -3.807 2.036 1.00 0.00 C ATOM 0 H ALA A 4 -19.362 -1.929 1.989 1.00 0.00 H new ATOM 0 HA ALA A 4 -17.276 -2.740 3.835 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -16.768 -4.371 2.057 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -18.492 -4.396 2.501 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -17.971 -3.589 1.003 1.00 0.00 H new ATOM 73 N SER A 5 -15.296 -1.573 2.957 1.00 0.00 N ATOM 74 CA SER A 5 -14.115 -0.880 2.476 1.00 0.00 C ATOM 75 C SER A 5 -13.289 -1.803 1.585 1.00 0.00 C ATOM 76 O SER A 5 -13.050 -2.962 1.933 1.00 0.00 O ATOM 77 CB SER A 5 -13.284 -0.369 3.659 1.00 0.00 C ATOM 78 OG SER A 5 -13.166 -1.357 4.672 1.00 0.00 O ATOM 0 H SER A 5 -15.210 -1.950 3.901 1.00 0.00 H new ATOM 0 HA SER A 5 -14.424 -0.021 1.881 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.292 -0.081 3.312 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.749 0.526 4.073 1.00 0.00 H new ATOM 0 HG SER A 5 -12.630 -1.004 5.412 1.00 0.00 H new ATOM 84 N PRO A 6 -12.849 -1.306 0.417 1.00 0.00 N ATOM 85 CA PRO A 6 -12.081 -2.099 -0.546 1.00 0.00 C ATOM 86 C PRO A 6 -10.639 -2.341 -0.109 1.00 0.00 C ATOM 87 O PRO A 6 -9.810 -2.779 -0.910 1.00 0.00 O ATOM 88 CB PRO A 6 -12.116 -1.247 -1.812 1.00 0.00 C ATOM 89 CG PRO A 6 -12.249 0.148 -1.315 1.00 0.00 C ATOM 90 CD PRO A 6 -13.082 0.064 -0.066 1.00 0.00 C ATOM 0 HA PRO A 6 -12.503 -3.097 -0.667 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.208 -1.374 -2.402 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.954 -1.522 -2.453 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -11.272 0.582 -1.104 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -12.726 0.784 -2.060 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -12.775 0.806 0.671 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -14.137 0.241 -0.276 1.00 0.00 H new ATOM 98 N HIS A 7 -10.353 -2.038 1.162 1.00 0.00 N ATOM 99 CA HIS A 7 -9.037 -2.263 1.760 1.00 0.00 C ATOM 100 C HIS A 7 -8.009 -1.262 1.219 1.00 0.00 C ATOM 101 O HIS A 7 -8.019 -0.921 0.037 1.00 0.00 O ATOM 102 CB HIS A 7 -8.600 -3.718 1.524 1.00 0.00 C ATOM 103 CG HIS A 7 -7.230 -4.059 2.018 1.00 0.00 C ATOM 104 ND1 HIS A 7 -6.092 -3.902 1.259 1.00 0.00 N ATOM 105 CD2 HIS A 7 -6.818 -4.553 3.209 1.00 0.00 C ATOM 106 CE1 HIS A 7 -5.042 -4.277 1.962 1.00 0.00 C ATOM 107 NE2 HIS A 7 -5.455 -4.675 3.147 1.00 0.00 N ATOM 0 H HIS A 7 -11.031 -1.629 1.805 1.00 0.00 H new ATOM 0 HA HIS A 7 -9.102 -2.099 2.836 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.319 -4.379 2.008 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.646 -3.925 0.455 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.066 -3.550 0.302 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.446 -4.804 4.051 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -4.017 -4.261 1.623 1.00 0.00 H new ATOM 116 N PRO A 8 -7.116 -0.768 2.095 1.00 0.00 N ATOM 117 CA PRO A 8 -6.106 0.228 1.720 1.00 0.00 C ATOM 118 C PRO A 8 -5.169 -0.293 0.637 1.00 0.00 C ATOM 119 O PRO A 8 -4.721 -1.440 0.689 1.00 0.00 O ATOM 120 CB PRO A 8 -5.335 0.475 3.022 1.00 0.00 C ATOM 121 CG PRO A 8 -6.230 -0.011 4.107 1.00 0.00 C ATOM 122 CD PRO A 8 -7.012 -1.145 3.513 1.00 0.00 C ATOM 0 HA PRO A 8 -6.557 1.130 1.306 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.386 -0.062 3.025 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.103 1.533 3.147 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.653 -0.343 4.970 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.893 0.783 4.452 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.500 -2.099 3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.993 -1.245 3.977 1.00 0.00 H new ATOM 130 N GLY A 9 -4.867 0.555 -0.333 1.00 0.00 N ATOM 131 CA GLY A 9 -4.076 0.130 -1.465 1.00 0.00 C ATOM 132 C GLY A 9 -3.025 1.146 -1.832 1.00 0.00 C ATOM 133 O GLY A 9 -1.917 0.788 -2.227 1.00 0.00 O ATOM 0 H GLY A 9 -5.157 1.533 -0.355 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.596 -0.821 -1.235 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.730 -0.041 -2.320 1.00 0.00 H new ATOM 137 N ARG A 10 -3.374 2.417 -1.705 1.00 0.00 N ATOM 138 CA ARG A 10 -2.426 3.488 -1.944 1.00 0.00 C ATOM 139 C ARG A 10 -1.466 3.619 -0.765 1.00 0.00 C ATOM 140 O ARG A 10 -1.825 4.116 0.308 1.00 0.00 O ATOM 141 CB ARG A 10 -3.150 4.814 -2.186 1.00 0.00 C ATOM 142 CG ARG A 10 -4.178 5.152 -1.124 1.00 0.00 C ATOM 143 CD ARG A 10 -4.458 6.636 -1.082 1.00 0.00 C ATOM 144 NE ARG A 10 -5.694 6.993 -1.770 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.568 7.879 -1.299 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.362 8.458 -0.122 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.656 8.176 -1.997 1.00 0.00 N ATOM 0 H ARG A 10 -4.307 2.729 -1.438 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.854 3.242 -2.839 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.413 5.616 -2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.643 4.776 -3.157 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.103 4.611 -1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.820 4.820 -0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.517 6.962 -0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.625 7.172 -1.537 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.899 6.539 -2.660 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.532 8.224 0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.033 9.137 0.237 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.824 7.725 -2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.325 8.855 -1.634 1.00 0.00 H new ATOM 161 N TYR A 11 -0.254 3.144 -0.959 1.00 0.00 N ATOM 162 CA TYR A 11 0.779 3.249 0.054 1.00 0.00 C ATOM 163 C TYR A 11 1.928 4.086 -0.456 1.00 0.00 C ATOM 164 O TYR A 11 2.032 4.347 -1.645 1.00 0.00 O ATOM 165 CB TYR A 11 1.299 1.873 0.459 1.00 0.00 C ATOM 166 CG TYR A 11 0.508 1.223 1.566 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.786 0.761 1.361 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.068 1.073 2.825 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.495 0.164 2.386 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.371 0.480 3.852 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.911 0.025 3.630 1.00 0.00 C ATOM 172 OH TYR A 11 -1.608 -0.567 4.658 1.00 0.00 O ATOM 0 H TYR A 11 0.043 2.677 -1.816 1.00 0.00 H new ATOM 0 HA TYR A 11 0.337 3.726 0.929 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.288 1.220 -0.414 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.338 1.966 0.775 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.243 0.870 0.389 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.072 1.429 3.003 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.500 -0.192 2.215 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.825 0.372 4.826 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.050 -0.585 5.463 1.00 0.00 H new ATOM 182 N PHE A 12 2.783 4.507 0.447 1.00 0.00 N ATOM 183 CA PHE A 12 3.958 5.257 0.077 1.00 0.00 C ATOM 184 C PHE A 12 5.188 4.627 0.700 1.00 0.00 C ATOM 185 O PHE A 12 5.358 4.642 1.917 1.00 0.00 O ATOM 186 CB PHE A 12 3.813 6.706 0.523 1.00 0.00 C ATOM 187 CG PHE A 12 4.748 7.639 -0.173 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.387 8.199 -1.382 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.983 7.951 0.371 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.239 9.060 -2.043 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.842 8.812 -0.284 1.00 0.00 C ATOM 192 CZ PHE A 12 6.470 9.368 -1.492 1.00 0.00 C ATOM 0 H PHE A 12 2.685 4.341 1.449 1.00 0.00 H new ATOM 0 HA PHE A 12 4.069 5.239 -1.007 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.788 7.032 0.346 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.985 6.766 1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.427 7.961 -1.815 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.277 7.517 1.315 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.946 9.492 -2.988 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.803 9.050 0.148 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.139 10.042 -2.006 1.00 0.00 H new ATOM 202 N CYS A 13 6.035 4.053 -0.133 1.00 0.00 N ATOM 203 CA CYS A 13 7.231 3.390 0.347 1.00 0.00 C ATOM 204 C CYS A 13 8.298 4.411 0.702 1.00 0.00 C ATOM 205 O CYS A 13 8.571 5.323 -0.070 1.00 0.00 O ATOM 206 CB CYS A 13 7.765 2.413 -0.702 1.00 0.00 C ATOM 207 SG CYS A 13 9.386 1.726 -0.291 1.00 0.00 S ATOM 0 H CYS A 13 5.916 4.033 -1.146 1.00 0.00 H new ATOM 0 HA CYS A 13 6.972 2.828 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.053 1.596 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.829 2.924 -1.663 1.00 0.00 H new ATOM 212 N HIS A 14 8.901 4.244 1.869 1.00 0.00 N ATOM 213 CA HIS A 14 9.961 5.136 2.322 1.00 0.00 C ATOM 214 C HIS A 14 11.297 4.744 1.710 1.00 0.00 C ATOM 215 O HIS A 14 12.231 5.541 1.663 1.00 0.00 O ATOM 216 CB HIS A 14 10.052 5.117 3.848 1.00 0.00 C ATOM 217 CG HIS A 14 9.205 6.162 4.497 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.729 7.257 5.145 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.861 6.280 4.591 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.748 8.001 5.611 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.605 7.431 5.288 1.00 0.00 N ATOM 0 H HIS A 14 8.674 3.495 2.524 1.00 0.00 H new ATOM 0 HA HIS A 14 9.719 6.147 1.995 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.750 4.135 4.212 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.090 5.262 4.146 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.127 5.595 4.192 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.861 8.922 6.164 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.678 7.789 5.520 1.00 0.00 H new ATOM 230 N CYS A 15 11.365 3.516 1.228 1.00 0.00 N ATOM 231 CA CYS A 15 12.580 2.984 0.633 1.00 0.00 C ATOM 232 C CYS A 15 12.675 3.354 -0.844 1.00 0.00 C ATOM 233 O CYS A 15 13.760 3.412 -1.414 1.00 0.00 O ATOM 234 CB CYS A 15 12.588 1.469 0.798 1.00 0.00 C ATOM 235 SG CYS A 15 12.465 0.931 2.517 1.00 0.00 S ATOM 0 H CYS A 15 10.583 2.861 1.237 1.00 0.00 H new ATOM 0 HA CYS A 15 13.443 3.417 1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.758 1.046 0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.505 1.069 0.365 1.00 0.00 H new ATOM 0 HG CYS A 15 13.514 0.229 2.828 1.00 0.00 H new ATOM 241 N CYS A 16 11.525 3.587 -1.458 1.00 0.00 N ATOM 242 CA CYS A 16 11.471 3.986 -2.861 1.00 0.00 C ATOM 243 C CYS A 16 11.029 5.444 -3.007 1.00 0.00 C ATOM 244 O CYS A 16 11.191 6.056 -4.063 1.00 0.00 O ATOM 245 CB CYS A 16 10.504 3.094 -3.639 1.00 0.00 C ATOM 246 SG CYS A 16 10.952 1.341 -3.697 1.00 0.00 S ATOM 0 H CYS A 16 10.613 3.507 -1.008 1.00 0.00 H new ATOM 0 HA CYS A 16 12.477 3.877 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.513 3.185 -3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.431 3.468 -4.660 1.00 0.00 H new ATOM 251 N SER A 17 10.471 5.971 -1.920 1.00 0.00 N ATOM 252 CA SER A 17 9.841 7.296 -1.871 1.00 0.00 C ATOM 253 C SER A 17 8.826 7.482 -2.999 1.00 0.00 C ATOM 254 O SER A 17 8.753 8.540 -3.624 1.00 0.00 O ATOM 255 CB SER A 17 10.879 8.428 -1.868 1.00 0.00 C ATOM 256 OG SER A 17 11.693 8.418 -3.032 1.00 0.00 O ATOM 0 H SER A 17 10.441 5.481 -1.026 1.00 0.00 H new ATOM 0 HA SER A 17 9.299 7.350 -0.927 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.367 9.387 -1.794 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.511 8.336 -0.985 1.00 0.00 H new ATOM 0 HG SER A 17 11.316 7.797 -3.690 1.00 0.00 H new ATOM 262 N VAL A 18 8.031 6.444 -3.241 1.00 0.00 N ATOM 263 CA VAL A 18 6.997 6.484 -4.267 1.00 0.00 C ATOM 264 C VAL A 18 5.727 5.827 -3.760 1.00 0.00 C ATOM 265 O VAL A 18 5.744 5.099 -2.762 1.00 0.00 O ATOM 266 CB VAL A 18 7.424 5.771 -5.571 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.669 6.400 -6.164 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.642 4.290 -5.329 1.00 0.00 C ATOM 0 H VAL A 18 8.085 5.559 -2.736 1.00 0.00 H new ATOM 0 HA VAL A 18 6.827 7.537 -4.490 1.00 0.00 H new ATOM 0 HB VAL A 18 6.614 5.889 -6.290 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.941 5.875 -7.079 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.474 7.448 -6.391 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.488 6.330 -5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.942 3.809 -6.260 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.425 4.155 -4.583 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.716 3.840 -4.970 1.00 0.00 H new ATOM 278 N GLU A 19 4.638 6.081 -4.461 1.00 0.00 N ATOM 279 CA GLU A 19 3.348 5.527 -4.097 1.00 0.00 C ATOM 280 C GLU A 19 3.205 4.135 -4.701 1.00 0.00 C ATOM 281 O GLU A 19 3.420 3.946 -5.899 1.00 0.00 O ATOM 282 CB GLU A 19 2.229 6.456 -4.574 1.00 0.00 C ATOM 283 CG GLU A 19 0.865 6.126 -3.992 1.00 0.00 C ATOM 284 CD GLU A 19 -0.048 5.430 -4.982 1.00 0.00 C ATOM 285 OE1 GLU A 19 0.019 4.191 -5.101 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.848 6.125 -5.646 1.00 0.00 O ATOM 0 H GLU A 19 4.622 6.672 -5.292 1.00 0.00 H new ATOM 0 HA GLU A 19 3.275 5.442 -3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.486 7.482 -4.312 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.170 6.409 -5.661 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.994 5.490 -3.116 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.389 7.046 -3.651 1.00 0.00 H new ATOM 293 N ILE A 20 2.856 3.171 -3.865 1.00 0.00 N ATOM 294 CA ILE A 20 2.832 1.767 -4.255 1.00 0.00 C ATOM 295 C ILE A 20 1.544 1.089 -3.827 1.00 0.00 C ATOM 296 O ILE A 20 0.765 1.630 -3.041 1.00 0.00 O ATOM 297 CB ILE A 20 3.990 0.979 -3.605 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.936 1.132 -2.085 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.336 1.432 -4.143 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.008 -0.179 -1.340 1.00 0.00 C ATOM 0 H ILE A 20 2.581 3.337 -2.897 1.00 0.00 H new ATOM 0 HA ILE A 20 2.924 1.760 -5.341 1.00 0.00 H new ATOM 0 HB ILE A 20 3.873 -0.074 -3.859 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.760 1.768 -1.763 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.013 1.644 -1.813 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.130 0.858 -3.666 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.370 1.272 -5.221 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.475 2.492 -3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.964 0.009 -0.267 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.169 -0.810 -1.632 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.943 -0.684 -1.582 1.00 0.00 H new ATOM 312 N VAL A 21 1.342 -0.101 -4.359 1.00 0.00 N ATOM 313 CA VAL A 21 0.318 -1.007 -3.879 1.00 0.00 C ATOM 314 C VAL A 21 1.004 -2.254 -3.309 1.00 0.00 C ATOM 315 O VAL A 21 1.615 -3.035 -4.045 1.00 0.00 O ATOM 316 CB VAL A 21 -0.677 -1.380 -5.004 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.064 -1.737 -6.282 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.588 -2.520 -4.571 1.00 0.00 C ATOM 0 H VAL A 21 1.886 -0.468 -5.140 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.264 -0.518 -3.098 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.301 -0.509 -5.204 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.655 -1.996 -7.059 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.659 -0.884 -6.608 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.720 -2.588 -6.097 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.277 -2.762 -5.380 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.986 -3.397 -4.333 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.154 -2.219 -3.690 1.00 0.00 H new ATOM 328 N PRO A 22 0.950 -2.430 -1.978 1.00 0.00 N ATOM 329 CA PRO A 22 1.720 -3.466 -1.276 1.00 0.00 C ATOM 330 C PRO A 22 1.384 -4.880 -1.719 1.00 0.00 C ATOM 331 O PRO A 22 0.244 -5.181 -2.076 1.00 0.00 O ATOM 332 CB PRO A 22 1.329 -3.277 0.195 1.00 0.00 C ATOM 333 CG PRO A 22 0.795 -1.896 0.276 1.00 0.00 C ATOM 334 CD PRO A 22 0.134 -1.637 -1.044 1.00 0.00 C ATOM 0 HA PRO A 22 2.786 -3.357 -1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.581 -4.008 0.502 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.189 -3.407 0.852 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.083 -1.799 1.096 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.594 -1.178 0.461 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.908 -1.957 -1.045 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.142 -0.577 -1.299 1.00 0.00 H new ATOM 342 N ARG A 23 2.392 -5.745 -1.696 1.00 0.00 N ATOM 343 CA ARG A 23 2.177 -7.163 -1.913 1.00 0.00 C ATOM 344 C ARG A 23 1.524 -7.730 -0.669 1.00 0.00 C ATOM 345 O ARG A 23 2.185 -7.949 0.341 1.00 0.00 O ATOM 346 CB ARG A 23 3.490 -7.882 -2.225 1.00 0.00 C ATOM 347 CG ARG A 23 4.112 -7.448 -3.543 1.00 0.00 C ATOM 348 CD ARG A 23 5.355 -8.254 -3.876 1.00 0.00 C ATOM 349 NE ARG A 23 5.891 -7.902 -5.190 1.00 0.00 N ATOM 350 CZ ARG A 23 7.007 -8.411 -5.706 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.732 -9.288 -5.018 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.395 -8.037 -6.918 1.00 0.00 N ATOM 0 H ARG A 23 3.364 -5.485 -1.529 1.00 0.00 H new ATOM 0 HA ARG A 23 1.529 -7.313 -2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.199 -7.697 -1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.311 -8.957 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.381 -7.561 -4.344 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.368 -6.390 -3.492 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.116 -8.082 -3.114 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.116 -9.317 -3.853 1.00 0.00 H new ATOM 0 HE ARG A 23 5.375 -7.221 -5.748 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.434 -9.576 -4.086 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.586 -9.672 -5.422 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.839 -7.364 -7.446 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.249 -8.422 -7.321 1.00 0.00 H new ATOM 366 N LEU A 24 0.224 -7.954 -0.765 1.00 0.00 N ATOM 367 CA LEU A 24 -0.635 -8.189 0.385 1.00 0.00 C ATOM 368 C LEU A 24 -0.172 -9.318 1.319 1.00 0.00 C ATOM 369 O LEU A 24 -0.178 -9.123 2.535 1.00 0.00 O ATOM 370 CB LEU A 24 -2.059 -8.422 -0.095 1.00 0.00 C ATOM 371 CG LEU A 24 -3.049 -7.334 0.312 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.392 -7.458 1.787 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.473 -5.955 0.015 1.00 0.00 C ATOM 0 H LEU A 24 -0.272 -7.978 -1.656 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.580 -7.291 1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.054 -8.503 -1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.409 -9.378 0.294 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.963 -7.460 -0.269 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.099 -6.676 2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.839 -8.434 1.976 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.484 -7.353 2.382 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.191 -5.190 0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.547 -5.819 0.574 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.269 -5.868 -1.052 1.00 0.00 H new ATOM 385 N PRO A 25 0.225 -10.500 0.799 1.00 0.00 N ATOM 386 CA PRO A 25 0.678 -11.613 1.646 1.00 0.00 C ATOM 387 C PRO A 25 1.736 -11.197 2.672 1.00 0.00 C ATOM 388 O PRO A 25 1.668 -11.591 3.838 1.00 0.00 O ATOM 389 CB PRO A 25 1.268 -12.592 0.638 1.00 0.00 C ATOM 390 CG PRO A 25 0.491 -12.355 -0.600 1.00 0.00 C ATOM 391 CD PRO A 25 0.248 -10.875 -0.631 1.00 0.00 C ATOM 0 HA PRO A 25 -0.136 -12.021 2.246 1.00 0.00 H new ATOM 0 HB2 PRO A 25 2.331 -12.409 0.481 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.168 -13.622 0.979 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.043 -12.682 -1.481 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.448 -12.909 -0.588 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.036 -10.350 -1.171 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.693 -10.633 -1.125 1.00 0.00 H new ATOM 399 N ASP A 26 2.703 -10.394 2.240 1.00 0.00 N ATOM 400 CA ASP A 26 3.784 -9.957 3.123 1.00 0.00 C ATOM 401 C ASP A 26 3.600 -8.513 3.578 1.00 0.00 C ATOM 402 O ASP A 26 4.288 -8.048 4.488 1.00 0.00 O ATOM 403 CB ASP A 26 5.141 -10.101 2.427 1.00 0.00 C ATOM 404 CG ASP A 26 5.623 -11.536 2.364 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.277 -12.242 1.395 1.00 0.00 O ATOM 406 OD2 ASP A 26 6.354 -11.962 3.283 1.00 0.00 O ATOM 0 H ASP A 26 2.762 -10.033 1.288 1.00 0.00 H new ATOM 0 HA ASP A 26 3.754 -10.599 4.003 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.068 -9.703 1.415 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.880 -9.498 2.955 1.00 0.00 H new ATOM 411 N TYR A 27 2.664 -7.817 2.932 1.00 0.00 N ATOM 412 CA TYR A 27 2.409 -6.396 3.181 1.00 0.00 C ATOM 413 C TYR A 27 3.666 -5.561 2.966 1.00 0.00 C ATOM 414 O TYR A 27 3.933 -4.614 3.705 1.00 0.00 O ATOM 415 CB TYR A 27 1.860 -6.169 4.592 1.00 0.00 C ATOM 416 CG TYR A 27 0.352 -6.097 4.660 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.352 -5.183 3.884 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.365 -6.926 5.511 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.728 -5.100 3.954 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.743 -6.847 5.590 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.419 -5.933 4.811 1.00 0.00 C ATOM 422 OH TYR A 27 -3.792 -5.848 4.892 1.00 0.00 O ATOM 0 H TYR A 27 2.059 -8.223 2.219 1.00 0.00 H new ATOM 0 HA TYR A 27 1.656 -6.074 2.462 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.205 -6.976 5.239 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.276 -5.243 4.988 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.186 -4.527 3.216 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.162 -7.644 6.121 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.261 -4.388 3.342 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.287 -7.498 6.259 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.123 -5.231 4.206 1.00 0.00 H new ATOM 432 N ILE A 28 4.430 -5.909 1.942 1.00 0.00 N ATOM 433 CA ILE A 28 5.671 -5.214 1.650 1.00 0.00 C ATOM 434 C ILE A 28 5.553 -4.378 0.386 1.00 0.00 C ATOM 435 O ILE A 28 4.469 -4.192 -0.162 1.00 0.00 O ATOM 436 CB ILE A 28 6.854 -6.193 1.483 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.454 -7.357 0.570 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.327 -6.702 2.835 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.573 -8.336 0.298 1.00 0.00 C ATOM 0 H ILE A 28 4.211 -6.670 1.299 1.00 0.00 H new ATOM 0 HA ILE A 28 5.863 -4.564 2.504 1.00 0.00 H new ATOM 0 HB ILE A 28 7.683 -5.660 1.018 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.619 -7.891 1.024 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.097 -6.956 -0.379 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.161 -7.390 2.693 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.651 -5.861 3.448 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.509 -7.221 3.335 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.211 -9.130 -0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.401 -7.817 -0.186 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.915 -8.768 1.238 1.00 0.00 H new ATOM 451 N CYS A 29 6.690 -3.906 -0.079 1.00 0.00 N ATOM 452 CA CYS A 29 6.768 -3.102 -1.280 1.00 0.00 C ATOM 453 C CYS A 29 6.899 -4.017 -2.484 1.00 0.00 C ATOM 454 O CYS A 29 7.594 -5.028 -2.417 1.00 0.00 O ATOM 455 CB CYS A 29 8.000 -2.210 -1.176 1.00 0.00 C ATOM 456 SG CYS A 29 8.244 -1.027 -2.515 1.00 0.00 S ATOM 0 H CYS A 29 7.592 -4.070 0.368 1.00 0.00 H new ATOM 0 HA CYS A 29 5.872 -2.491 -1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.945 -1.658 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.881 -2.849 -1.119 1.00 0.00 H new ATOM 461 N PRO A 30 6.250 -3.680 -3.602 1.00 0.00 N ATOM 462 CA PRO A 30 6.334 -4.482 -4.811 1.00 0.00 C ATOM 463 C PRO A 30 7.614 -4.169 -5.566 1.00 0.00 C ATOM 464 O PRO A 30 7.991 -4.865 -6.505 1.00 0.00 O ATOM 465 CB PRO A 30 5.105 -4.039 -5.601 1.00 0.00 C ATOM 466 CG PRO A 30 4.886 -2.619 -5.201 1.00 0.00 C ATOM 467 CD PRO A 30 5.408 -2.478 -3.794 1.00 0.00 C ATOM 0 HA PRO A 30 6.354 -5.556 -4.624 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.272 -4.126 -6.675 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.238 -4.655 -5.362 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.408 -1.942 -5.877 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.828 -2.363 -5.248 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.986 -1.562 -3.673 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.595 -2.440 -3.069 1.00 0.00 H new ATOM 475 N ARG A 31 8.275 -3.108 -5.127 1.00 0.00 N ATOM 476 CA ARG A 31 9.486 -2.639 -5.762 1.00 0.00 C ATOM 477 C ARG A 31 10.730 -3.113 -5.017 1.00 0.00 C ATOM 478 O ARG A 31 11.635 -3.681 -5.621 1.00 0.00 O ATOM 479 CB ARG A 31 9.470 -1.117 -5.820 1.00 0.00 C ATOM 480 CG ARG A 31 8.083 -0.539 -6.001 1.00 0.00 C ATOM 481 CD ARG A 31 8.130 0.891 -6.493 1.00 0.00 C ATOM 482 NE ARG A 31 8.917 1.036 -7.718 1.00 0.00 N ATOM 483 CZ ARG A 31 8.666 1.943 -8.660 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.602 2.731 -8.567 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.468 2.045 -9.709 1.00 0.00 N ATOM 0 H ARG A 31 7.984 -2.553 -4.322 1.00 0.00 H new ATOM 0 HA ARG A 31 9.523 -3.052 -6.770 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.904 -0.721 -4.902 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.104 -0.785 -6.642 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.525 -1.149 -6.711 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.546 -0.580 -5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.114 1.243 -6.673 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.554 1.526 -5.715 1.00 0.00 H new ATOM 0 HE ARG A 31 9.705 0.404 -7.859 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.971 2.644 -7.770 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.415 3.424 -9.292 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.277 1.429 -9.795 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.277 2.739 -10.431 1.00 0.00 H new ATOM 499 N CYS A 32 10.781 -2.889 -3.703 1.00 0.00 N ATOM 500 CA CYS A 32 11.995 -3.208 -2.956 1.00 0.00 C ATOM 501 C CYS A 32 11.759 -4.295 -1.904 1.00 0.00 C ATOM 502 O CYS A 32 12.705 -4.788 -1.291 1.00 0.00 O ATOM 503 CB CYS A 32 12.590 -1.950 -2.307 1.00 0.00 C ATOM 504 SG CYS A 32 11.580 -1.217 -0.998 1.00 0.00 S ATOM 0 H CYS A 32 10.019 -2.499 -3.148 1.00 0.00 H new ATOM 0 HA CYS A 32 12.713 -3.602 -3.675 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.568 -2.200 -1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.753 -1.201 -3.082 1.00 0.00 H new ATOM 509 N GLU A 33 10.486 -4.663 -1.706 1.00 0.00 N ATOM 510 CA GLU A 33 10.111 -5.757 -0.798 1.00 0.00 C ATOM 511 C GLU A 33 10.616 -5.515 0.623 1.00 0.00 C ATOM 512 O GLU A 33 10.954 -6.450 1.341 1.00 0.00 O ATOM 513 CB GLU A 33 10.653 -7.084 -1.335 1.00 0.00 C ATOM 514 CG GLU A 33 10.146 -7.422 -2.727 1.00 0.00 C ATOM 515 CD GLU A 33 10.864 -8.607 -3.330 1.00 0.00 C ATOM 516 OE1 GLU A 33 11.956 -8.414 -3.900 1.00 0.00 O ATOM 517 OE2 GLU A 33 10.346 -9.741 -3.233 1.00 0.00 O ATOM 0 H GLU A 33 9.693 -4.216 -2.166 1.00 0.00 H new ATOM 0 HA GLU A 33 9.023 -5.798 -0.754 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.742 -7.043 -1.353 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.375 -7.885 -0.650 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.078 -7.633 -2.680 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.271 -6.556 -3.377 1.00 0.00 H new ATOM 524 N SER A 34 10.626 -4.255 1.029 1.00 0.00 N ATOM 525 CA SER A 34 11.175 -3.875 2.322 1.00 0.00 C ATOM 526 C SER A 34 10.108 -3.908 3.411 1.00 0.00 C ATOM 527 O SER A 34 10.243 -4.624 4.401 1.00 0.00 O ATOM 528 CB SER A 34 11.829 -2.489 2.231 1.00 0.00 C ATOM 529 OG SER A 34 12.015 -1.922 3.514 1.00 0.00 O ATOM 0 H SER A 34 10.260 -3.477 0.481 1.00 0.00 H new ATOM 0 HA SER A 34 11.939 -4.603 2.596 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.791 -2.571 1.725 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.206 -1.830 1.627 1.00 0.00 H new ATOM 0 HG SER A 34 12.184 -0.961 3.425 1.00 0.00 H new ATOM 535 N GLY A 35 9.039 -3.151 3.216 1.00 0.00 N ATOM 536 CA GLY A 35 7.979 -3.117 4.196 1.00 0.00 C ATOM 537 C GLY A 35 7.740 -1.722 4.722 1.00 0.00 C ATOM 538 O GLY A 35 6.662 -1.420 5.231 1.00 0.00 O ATOM 0 H GLY A 35 8.889 -2.561 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.061 -3.499 3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.230 -3.779 5.025 1.00 0.00 H new ATOM 542 N PHE A 36 8.755 -0.874 4.601 1.00 0.00 N ATOM 543 CA PHE A 36 8.647 0.526 5.000 1.00 0.00 C ATOM 544 C PHE A 36 7.704 1.291 4.080 1.00 0.00 C ATOM 545 O PHE A 36 8.137 1.904 3.101 1.00 0.00 O ATOM 546 CB PHE A 36 10.023 1.189 4.998 1.00 0.00 C ATOM 547 CG PHE A 36 10.815 0.922 6.239 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.571 -0.230 6.373 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.793 1.831 7.279 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.293 -0.469 7.527 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.511 1.601 8.435 1.00 0.00 C ATOM 552 CZ PHE A 36 12.264 0.449 8.559 1.00 0.00 C ATOM 0 H PHE A 36 9.668 -1.133 4.227 1.00 0.00 H new ATOM 0 HA PHE A 36 8.238 0.552 6.010 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.586 0.837 4.134 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.899 2.265 4.880 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.597 -0.949 5.568 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.206 2.733 7.186 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.879 -1.371 7.622 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.484 2.320 9.241 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.829 0.267 9.461 1.00 0.00 H new ATOM 562 N ILE A 37 6.416 1.245 4.391 1.00 0.00 N ATOM 563 CA ILE A 37 5.404 1.907 3.584 1.00 0.00 C ATOM 564 C ILE A 37 4.376 2.605 4.462 1.00 0.00 C ATOM 565 O ILE A 37 4.093 2.166 5.576 1.00 0.00 O ATOM 566 CB ILE A 37 4.688 0.910 2.647 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.021 -0.223 3.449 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.672 0.366 1.627 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.504 -1.372 2.600 1.00 0.00 C ATOM 0 H ILE A 37 6.046 0.751 5.204 1.00 0.00 H new ATOM 0 HA ILE A 37 5.918 2.651 2.975 1.00 0.00 H new ATOM 0 HB ILE A 37 3.895 1.434 2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.740 -0.614 4.169 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.191 0.193 4.021 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.162 -0.337 0.968 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.076 1.188 1.037 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.485 -0.145 2.143 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.050 -2.125 3.244 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.759 -0.999 1.897 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.332 -1.818 2.048 1.00 0.00 H new ATOM 581 N GLU A 38 3.825 3.693 3.954 1.00 0.00 N ATOM 582 CA GLU A 38 2.816 4.446 4.677 1.00 0.00 C ATOM 583 C GLU A 38 1.480 4.368 3.967 1.00 0.00 C ATOM 584 O GLU A 38 1.393 4.571 2.760 1.00 0.00 O ATOM 585 CB GLU A 38 3.224 5.909 4.833 1.00 0.00 C ATOM 586 CG GLU A 38 4.266 6.146 5.910 1.00 0.00 C ATOM 587 CD GLU A 38 4.445 7.618 6.215 1.00 0.00 C ATOM 588 OE1 GLU A 38 5.176 8.300 5.468 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.852 8.102 7.200 1.00 0.00 O ATOM 0 H GLU A 38 4.061 4.076 3.039 1.00 0.00 H new ATOM 0 HA GLU A 38 2.724 4.001 5.668 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.611 6.271 3.881 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.338 6.501 5.062 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.973 5.621 6.819 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.219 5.724 5.591 1.00 0.00 H new ATOM 596 N GLU A 39 0.449 4.058 4.724 1.00 0.00 N ATOM 597 CA GLU A 39 -0.898 3.999 4.200 1.00 0.00 C ATOM 598 C GLU A 39 -1.444 5.417 4.098 1.00 0.00 C ATOM 599 O GLU A 39 -1.510 6.143 5.094 1.00 0.00 O ATOM 600 CB GLU A 39 -1.752 3.112 5.116 1.00 0.00 C ATOM 601 CG GLU A 39 -3.098 2.699 4.544 1.00 0.00 C ATOM 602 CD GLU A 39 -4.149 3.783 4.631 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.494 4.188 5.762 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.655 4.213 3.573 1.00 0.00 O ATOM 0 H GLU A 39 0.521 3.840 5.718 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.916 3.559 3.203 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.185 2.212 5.355 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.921 3.641 6.054 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.968 2.413 3.500 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.454 1.816 5.075 1.00 0.00 H new ATOM 611 N LEU A 40 -1.789 5.814 2.886 1.00 0.00 N ATOM 612 CA LEU A 40 -2.172 7.193 2.608 1.00 0.00 C ATOM 613 C LEU A 40 -3.658 7.433 2.867 1.00 0.00 C ATOM 614 O LEU A 40 -4.441 7.455 1.893 1.00 0.00 O ATOM 615 CB LEU A 40 -1.827 7.545 1.159 1.00 0.00 C ATOM 616 CG LEU A 40 -0.341 7.454 0.798 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.139 7.674 -0.689 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.467 8.463 1.601 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.038 7.616 4.042 1.00 0.00 O ATOM 0 H LEU A 40 -1.813 5.199 2.072 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.612 7.838 3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.385 6.882 0.499 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.171 8.559 0.957 1.00 0.00 H new ATOM 0 HG LEU A 40 0.012 6.454 1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.923 7.606 -0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.685 6.913 -1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.509 8.662 -0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.520 8.383 1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.112 9.470 1.383 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.349 8.259 2.665 1.00 0.00 H new TER 631 LEU A 40 HETATM 632 ZN ZN A 101 10.054 0.233 -1.901 1.00 0.00 ZN