USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=10 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 11 TYR OH : rot 180:sc= 0.799 USER MOD Set 1.2: A 27 TYR OH : rot -50:sc= 0.922 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 162:sc= -0.111 (180deg=-0.565) USER MOD Single : A 5 SER OG : rot 147:sc= 0.913 USER MOD Single : A 7 HIS : no HD1:sc=-0.00865 X(o=-0.0087,f=-0.038) USER MOD Single : A -1 GLY N :NH3+ 148:sc= 0.00746 (180deg=0) USER MOD Single : A 14 HIS : no HE2:sc= -0.777 K(o=-0.78,f=-5.2!) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 14:sc= 0.919 USER MOD Single : A 34 SER OG : rot 180:sc= -0.493 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -10.365 5.172 10.817 1.00 0.00 N ATOM 2 CA GLY A -1 -9.959 3.800 11.206 1.00 0.00 C ATOM 3 C GLY A -1 -9.997 2.849 10.033 1.00 0.00 C ATOM 4 O GLY A -1 -10.907 2.921 9.207 1.00 0.00 O ATOM 0 H1 GLY A -1 -10.841 5.634 11.618 1.00 0.00 H new ATOM 0 H2 GLY A -1 -9.523 5.721 10.552 1.00 0.00 H new ATOM 0 H3 GLY A -1 -11.017 5.125 10.008 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -8.952 3.823 11.622 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -10.620 3.434 11.992 1.00 0.00 H new ATOM 10 N SER A 0 -9.014 1.961 9.957 1.00 0.00 N ATOM 11 CA SER A 0 -8.913 1.013 8.857 1.00 0.00 C ATOM 12 C SER A 0 -10.078 0.024 8.873 1.00 0.00 C ATOM 13 O SER A 0 -10.736 -0.195 7.859 1.00 0.00 O ATOM 14 CB SER A 0 -7.585 0.259 8.944 1.00 0.00 C ATOM 15 OG SER A 0 -6.495 1.157 9.079 1.00 0.00 O ATOM 0 H SER A 0 -8.270 1.878 10.650 1.00 0.00 H new ATOM 0 HA SER A 0 -8.955 1.569 7.921 1.00 0.00 H new ATOM 0 HB2 SER A 0 -7.606 -0.423 9.794 1.00 0.00 H new ATOM 0 HB3 SER A 0 -7.450 -0.350 8.050 1.00 0.00 H new ATOM 0 HG SER A 0 -5.658 0.650 9.134 1.00 0.00 H new ATOM 21 N MET A 1 -10.331 -0.571 10.031 1.00 0.00 N ATOM 22 CA MET A 1 -11.413 -1.536 10.169 1.00 0.00 C ATOM 23 C MET A 1 -12.519 -0.977 11.051 1.00 0.00 C ATOM 24 O MET A 1 -12.568 -1.247 12.253 1.00 0.00 O ATOM 25 CB MET A 1 -10.903 -2.864 10.745 1.00 0.00 C ATOM 26 CG MET A 1 -10.148 -3.735 9.748 1.00 0.00 C ATOM 27 SD MET A 1 -8.568 -3.031 9.230 1.00 0.00 S ATOM 28 CE MET A 1 -7.650 -3.058 10.768 1.00 0.00 C ATOM 0 H MET A 1 -9.803 -0.403 10.887 1.00 0.00 H new ATOM 0 HA MET A 1 -11.816 -1.727 9.174 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.249 -2.652 11.591 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.752 -3.428 11.132 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.972 -4.714 10.193 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.773 -3.892 8.869 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.585 -2.963 10.558 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.971 -2.228 11.398 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.835 -3.999 11.286 1.00 0.00 H new ATOM 38 N ALA A 2 -13.403 -0.191 10.451 1.00 0.00 N ATOM 39 CA ALA A 2 -14.508 0.415 11.178 1.00 0.00 C ATOM 40 C ALA A 2 -15.630 0.811 10.225 1.00 0.00 C ATOM 41 O ALA A 2 -15.989 1.989 10.137 1.00 0.00 O ATOM 42 CB ALA A 2 -14.025 1.625 11.964 1.00 0.00 C ATOM 0 H ALA A 2 -13.375 0.042 9.458 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.901 -0.321 11.879 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -14.863 2.067 12.502 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.260 1.315 12.675 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.606 2.361 11.278 1.00 0.00 H new ATOM 48 N GLU A 3 -16.166 -0.183 9.511 1.00 0.00 N ATOM 49 CA GLU A 3 -17.241 0.018 8.529 1.00 0.00 C ATOM 50 C GLU A 3 -16.705 0.697 7.269 1.00 0.00 C ATOM 51 O GLU A 3 -16.724 0.114 6.182 1.00 0.00 O ATOM 52 CB GLU A 3 -18.401 0.830 9.126 1.00 0.00 C ATOM 53 CG GLU A 3 -19.536 1.093 8.152 1.00 0.00 C ATOM 54 CD GLU A 3 -20.650 1.914 8.767 1.00 0.00 C ATOM 55 OE1 GLU A 3 -20.535 3.157 8.797 1.00 0.00 O ATOM 56 OE2 GLU A 3 -21.648 1.321 9.230 1.00 0.00 O ATOM 0 H GLU A 3 -15.867 -1.154 9.597 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.626 -0.965 8.256 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.795 0.299 9.992 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.016 1.784 9.486 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -19.146 1.613 7.277 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.939 0.142 7.804 1.00 0.00 H new ATOM 63 N ALA A 4 -16.220 1.919 7.425 1.00 0.00 N ATOM 64 CA ALA A 4 -15.638 2.660 6.320 1.00 0.00 C ATOM 65 C ALA A 4 -14.203 2.206 6.082 1.00 0.00 C ATOM 66 O ALA A 4 -13.735 1.269 6.732 1.00 0.00 O ATOM 67 CB ALA A 4 -15.687 4.153 6.599 1.00 0.00 C ATOM 0 H ALA A 4 -16.219 2.420 8.313 1.00 0.00 H new ATOM 0 HA ALA A 4 -16.219 2.461 5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -15.247 4.694 5.761 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -16.723 4.465 6.729 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.126 4.372 7.507 1.00 0.00 H new ATOM 73 N SER A 5 -13.521 2.879 5.159 1.00 0.00 N ATOM 74 CA SER A 5 -12.148 2.539 4.790 1.00 0.00 C ATOM 75 C SER A 5 -12.086 1.147 4.158 1.00 0.00 C ATOM 76 O SER A 5 -11.990 0.134 4.852 1.00 0.00 O ATOM 77 CB SER A 5 -11.223 2.624 6.008 1.00 0.00 C ATOM 78 OG SER A 5 -11.304 3.905 6.619 1.00 0.00 O ATOM 0 H SER A 5 -13.903 3.674 4.646 1.00 0.00 H new ATOM 0 HA SER A 5 -11.805 3.263 4.051 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.495 1.854 6.730 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.195 2.426 5.703 1.00 0.00 H new ATOM 0 HG SER A 5 -11.173 3.815 7.586 1.00 0.00 H new ATOM 84 N PRO A 6 -12.159 1.080 2.822 1.00 0.00 N ATOM 85 CA PRO A 6 -12.137 -0.186 2.095 1.00 0.00 C ATOM 86 C PRO A 6 -10.748 -0.818 2.062 1.00 0.00 C ATOM 87 O PRO A 6 -9.866 -0.440 2.837 1.00 0.00 O ATOM 88 CB PRO A 6 -12.587 0.207 0.690 1.00 0.00 C ATOM 89 CG PRO A 6 -12.174 1.628 0.543 1.00 0.00 C ATOM 90 CD PRO A 6 -12.269 2.236 1.917 1.00 0.00 C ATOM 0 HA PRO A 6 -12.772 -0.937 2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.117 -0.422 -0.066 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.665 0.094 0.574 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -11.158 1.700 0.155 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -12.822 2.151 -0.160 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.471 2.957 2.091 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -13.212 2.764 2.056 1.00 0.00 H new ATOM 98 N HIS A 7 -10.560 -1.784 1.169 1.00 0.00 N ATOM 99 CA HIS A 7 -9.281 -2.471 1.034 1.00 0.00 C ATOM 100 C HIS A 7 -8.144 -1.474 0.782 1.00 0.00 C ATOM 101 O HIS A 7 -8.248 -0.605 -0.086 1.00 0.00 O ATOM 102 CB HIS A 7 -9.340 -3.523 -0.089 1.00 0.00 C ATOM 103 CG HIS A 7 -9.645 -2.980 -1.460 1.00 0.00 C ATOM 104 ND1 HIS A 7 -10.922 -2.894 -1.972 1.00 0.00 N ATOM 105 CD2 HIS A 7 -8.824 -2.510 -2.430 1.00 0.00 C ATOM 106 CE1 HIS A 7 -10.874 -2.395 -3.193 1.00 0.00 C ATOM 107 NE2 HIS A 7 -9.613 -2.154 -3.494 1.00 0.00 N ATOM 0 H HIS A 7 -11.281 -2.110 0.525 1.00 0.00 H new ATOM 0 HA HIS A 7 -9.077 -2.985 1.973 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.384 -4.045 -0.127 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -10.097 -4.263 0.168 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.748 -2.430 -2.376 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -11.723 -2.215 -3.836 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -9.278 -1.766 -4.376 1.00 0.00 H new ATOM 116 N PRO A 8 -7.058 -1.568 1.566 1.00 0.00 N ATOM 117 CA PRO A 8 -5.881 -0.714 1.389 1.00 0.00 C ATOM 118 C PRO A 8 -5.174 -1.004 0.070 1.00 0.00 C ATOM 119 O PRO A 8 -5.041 -2.164 -0.328 1.00 0.00 O ATOM 120 CB PRO A 8 -4.974 -1.079 2.573 1.00 0.00 C ATOM 121 CG PRO A 8 -5.845 -1.820 3.528 1.00 0.00 C ATOM 122 CD PRO A 8 -6.893 -2.495 2.695 1.00 0.00 C ATOM 0 HA PRO A 8 -6.144 0.344 1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.134 -1.694 2.249 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.555 -0.186 3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.268 -2.550 4.096 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.298 -1.141 4.250 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.572 -3.483 2.364 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.823 -2.630 3.247 1.00 0.00 H new ATOM 130 N GLY A 9 -4.725 0.044 -0.604 1.00 0.00 N ATOM 131 CA GLY A 9 -4.065 -0.127 -1.880 1.00 0.00 C ATOM 132 C GLY A 9 -3.005 0.921 -2.112 1.00 0.00 C ATOM 133 O GLY A 9 -1.866 0.604 -2.448 1.00 0.00 O ATOM 0 H GLY A 9 -4.806 1.011 -0.289 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.612 -1.117 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.804 -0.079 -2.680 1.00 0.00 H new ATOM 137 N ARG A 10 -3.386 2.173 -1.933 1.00 0.00 N ATOM 138 CA ARG A 10 -2.457 3.283 -2.059 1.00 0.00 C ATOM 139 C ARG A 10 -1.534 3.366 -0.841 1.00 0.00 C ATOM 140 O ARG A 10 -1.954 3.734 0.261 1.00 0.00 O ATOM 141 CB ARG A 10 -3.215 4.600 -2.238 1.00 0.00 C ATOM 142 CG ARG A 10 -4.315 4.814 -1.215 1.00 0.00 C ATOM 143 CD ARG A 10 -4.641 6.281 -1.065 1.00 0.00 C ATOM 144 NE ARG A 10 -5.800 6.695 -1.851 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.550 7.752 -1.545 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.281 8.456 -0.451 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.575 8.095 -2.315 1.00 0.00 N ATOM 0 H ARG A 10 -4.340 2.448 -1.698 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.843 3.109 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.508 5.427 -2.177 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.650 4.626 -3.237 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.209 4.269 -1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.005 4.407 -0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.826 6.500 -0.013 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.776 6.872 -1.366 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.047 6.147 -2.675 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.503 8.186 0.151 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.853 9.266 -0.213 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.793 7.548 -3.148 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.145 8.906 -2.074 1.00 0.00 H new ATOM 161 N TYR A 11 -0.285 2.994 -1.039 1.00 0.00 N ATOM 162 CA TYR A 11 0.727 3.116 -0.005 1.00 0.00 C ATOM 163 C TYR A 11 1.864 3.984 -0.490 1.00 0.00 C ATOM 164 O TYR A 11 1.957 4.291 -1.673 1.00 0.00 O ATOM 165 CB TYR A 11 1.281 1.752 0.399 1.00 0.00 C ATOM 166 CG TYR A 11 0.504 1.071 1.499 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.774 0.570 1.283 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.060 0.926 2.761 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.471 -0.057 2.298 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.374 0.303 3.778 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.890 -0.189 3.545 1.00 0.00 C ATOM 172 OH TYR A 11 -1.579 -0.805 4.564 1.00 0.00 O ATOM 0 H TYR A 11 0.057 2.601 -1.916 1.00 0.00 H new ATOM 0 HA TYR A 11 0.253 3.572 0.865 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.294 1.103 -0.477 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.315 1.873 0.721 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.229 0.672 0.309 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.052 1.310 2.949 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.464 -0.442 2.118 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.825 0.201 4.754 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.026 -0.815 5.373 1.00 0.00 H new ATOM 182 N PHE A 12 2.725 4.375 0.423 1.00 0.00 N ATOM 183 CA PHE A 12 3.890 5.152 0.073 1.00 0.00 C ATOM 184 C PHE A 12 5.130 4.549 0.714 1.00 0.00 C ATOM 185 O PHE A 12 5.289 4.578 1.931 1.00 0.00 O ATOM 186 CB PHE A 12 3.705 6.596 0.519 1.00 0.00 C ATOM 187 CG PHE A 12 4.615 7.546 -0.186 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.227 8.104 -1.387 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.852 7.869 0.340 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.060 8.976 -2.059 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.693 8.742 -0.326 1.00 0.00 C ATOM 192 CZ PHE A 12 6.295 9.295 -1.527 1.00 0.00 C ATOM 0 H PHE A 12 2.638 4.166 1.418 1.00 0.00 H new ATOM 0 HA PHE A 12 4.018 5.137 -1.009 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.671 6.895 0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.879 6.664 1.593 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.263 7.856 -1.805 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.164 7.436 1.279 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.747 9.408 -2.998 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.657 8.990 0.092 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.949 9.977 -2.051 1.00 0.00 H new ATOM 202 N CYS A 13 5.999 3.991 -0.108 1.00 0.00 N ATOM 203 CA CYS A 13 7.207 3.357 0.385 1.00 0.00 C ATOM 204 C CYS A 13 8.239 4.405 0.770 1.00 0.00 C ATOM 205 O CYS A 13 8.437 5.381 0.056 1.00 0.00 O ATOM 206 CB CYS A 13 7.782 2.414 -0.674 1.00 0.00 C ATOM 207 SG CYS A 13 9.412 1.747 -0.260 1.00 0.00 S ATOM 0 H CYS A 13 5.890 3.964 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 13 6.954 2.776 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.089 1.586 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.849 2.947 -1.622 1.00 0.00 H new ATOM 212 N HIS A 14 8.888 4.195 1.906 1.00 0.00 N ATOM 213 CA HIS A 14 9.925 5.103 2.380 1.00 0.00 C ATOM 214 C HIS A 14 11.267 4.785 1.740 1.00 0.00 C ATOM 215 O HIS A 14 12.112 5.659 1.585 1.00 0.00 O ATOM 216 CB HIS A 14 10.043 5.031 3.902 1.00 0.00 C ATOM 217 CG HIS A 14 9.185 6.031 4.607 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.696 7.010 5.427 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.845 6.204 4.607 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.709 7.743 5.901 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.573 7.277 5.417 1.00 0.00 N ATOM 0 H HIS A 14 8.714 3.400 2.520 1.00 0.00 H new ATOM 0 HA HIS A 14 9.639 6.115 2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.770 4.029 4.234 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.083 5.189 4.187 1.00 0.00 H new ATOM 0 HD1 HIS A 14 10.685 7.147 5.636 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.122 5.608 4.069 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.812 8.583 6.572 1.00 0.00 H new ATOM 230 N CYS A 15 11.445 3.531 1.354 1.00 0.00 N ATOM 231 CA CYS A 15 12.689 3.093 0.738 1.00 0.00 C ATOM 232 C CYS A 15 12.756 3.565 -0.712 1.00 0.00 C ATOM 233 O CYS A 15 13.811 3.952 -1.207 1.00 0.00 O ATOM 234 CB CYS A 15 12.789 1.568 0.807 1.00 0.00 C ATOM 235 SG CYS A 15 14.407 0.897 0.362 1.00 0.00 S ATOM 0 H CYS A 15 10.743 2.798 1.456 1.00 0.00 H new ATOM 0 HA CYS A 15 13.528 3.528 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.543 1.247 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.038 1.138 0.145 1.00 0.00 H new ATOM 0 HG CYS A 15 14.380 -0.399 0.456 1.00 0.00 H new ATOM 241 N CYS A 16 11.612 3.542 -1.383 1.00 0.00 N ATOM 242 CA CYS A 16 11.534 3.984 -2.773 1.00 0.00 C ATOM 243 C CYS A 16 11.072 5.438 -2.859 1.00 0.00 C ATOM 244 O CYS A 16 11.232 6.097 -3.885 1.00 0.00 O ATOM 245 CB CYS A 16 10.566 3.106 -3.571 1.00 0.00 C ATOM 246 SG CYS A 16 10.998 1.349 -3.644 1.00 0.00 S ATOM 0 H CYS A 16 10.726 3.223 -0.990 1.00 0.00 H new ATOM 0 HA CYS A 16 12.534 3.898 -3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.571 3.201 -3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.506 3.491 -4.589 1.00 0.00 H new ATOM 251 N SER A 17 10.500 5.911 -1.752 1.00 0.00 N ATOM 252 CA SER A 17 9.873 7.238 -1.644 1.00 0.00 C ATOM 253 C SER A 17 8.859 7.484 -2.764 1.00 0.00 C ATOM 254 O SER A 17 8.762 8.588 -3.301 1.00 0.00 O ATOM 255 CB SER A 17 10.919 8.365 -1.575 1.00 0.00 C ATOM 256 OG SER A 17 11.827 8.326 -2.666 1.00 0.00 O ATOM 0 H SER A 17 10.456 5.375 -0.885 1.00 0.00 H new ATOM 0 HA SER A 17 9.324 7.249 -0.702 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.411 9.329 -1.563 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.474 8.286 -0.640 1.00 0.00 H new ATOM 0 HG SER A 17 11.481 7.725 -3.358 1.00 0.00 H new ATOM 262 N VAL A 18 8.086 6.449 -3.088 1.00 0.00 N ATOM 263 CA VAL A 18 7.065 6.537 -4.128 1.00 0.00 C ATOM 264 C VAL A 18 5.789 5.839 -3.682 1.00 0.00 C ATOM 265 O VAL A 18 5.792 5.065 -2.718 1.00 0.00 O ATOM 266 CB VAL A 18 7.523 5.902 -5.461 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.784 6.564 -5.985 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.734 4.410 -5.299 1.00 0.00 C ATOM 0 H VAL A 18 8.149 5.534 -2.641 1.00 0.00 H new ATOM 0 HA VAL A 18 6.886 7.600 -4.292 1.00 0.00 H new ATOM 0 HB VAL A 18 6.732 6.063 -6.193 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.079 6.094 -6.923 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.595 7.624 -6.154 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.585 6.450 -5.255 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.056 3.983 -6.249 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.498 4.231 -4.543 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.800 3.942 -4.989 1.00 0.00 H new ATOM 278 N GLU A 19 4.713 6.111 -4.400 1.00 0.00 N ATOM 279 CA GLU A 19 3.413 5.527 -4.107 1.00 0.00 C ATOM 280 C GLU A 19 3.318 4.133 -4.724 1.00 0.00 C ATOM 281 O GLU A 19 3.661 3.935 -5.892 1.00 0.00 O ATOM 282 CB GLU A 19 2.310 6.447 -4.637 1.00 0.00 C ATOM 283 CG GLU A 19 0.908 6.058 -4.201 1.00 0.00 C ATOM 284 CD GLU A 19 0.092 5.455 -5.326 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.361 6.220 -6.209 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.113 4.225 -5.337 1.00 0.00 O ATOM 0 H GLU A 19 4.714 6.742 -5.202 1.00 0.00 H new ATOM 0 HA GLU A 19 3.287 5.425 -3.029 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.512 7.465 -4.305 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.350 6.453 -5.726 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.972 5.343 -3.381 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.394 6.939 -3.817 1.00 0.00 H new ATOM 293 N ILE A 20 2.865 3.172 -3.930 1.00 0.00 N ATOM 294 CA ILE A 20 2.861 1.769 -4.329 1.00 0.00 C ATOM 295 C ILE A 20 1.575 1.069 -3.919 1.00 0.00 C ATOM 296 O ILE A 20 0.777 1.596 -3.146 1.00 0.00 O ATOM 297 CB ILE A 20 4.023 0.994 -3.675 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.949 1.135 -2.156 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.364 1.482 -4.196 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.098 -0.172 -1.413 1.00 0.00 C ATOM 0 H ILE A 20 2.492 3.340 -2.996 1.00 0.00 H new ATOM 0 HA ILE A 20 2.962 1.770 -5.414 1.00 0.00 H new ATOM 0 HB ILE A 20 3.930 -0.060 -3.937 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.729 1.821 -1.826 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.994 1.587 -1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.166 0.919 -3.719 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.410 1.336 -5.275 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.479 2.542 -3.968 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.035 0.010 -0.340 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.302 -0.854 -1.713 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.065 -0.617 -1.649 1.00 0.00 H new ATOM 312 N VAL A 21 1.395 -0.122 -4.461 1.00 0.00 N ATOM 313 CA VAL A 21 0.359 -1.032 -4.014 1.00 0.00 C ATOM 314 C VAL A 21 1.028 -2.298 -3.461 1.00 0.00 C ATOM 315 O VAL A 21 1.602 -3.096 -4.210 1.00 0.00 O ATOM 316 CB VAL A 21 -0.624 -1.369 -5.160 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.126 -1.745 -6.426 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.586 -2.472 -4.745 1.00 0.00 C ATOM 0 H VAL A 21 1.965 -0.485 -5.225 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.229 -0.559 -3.228 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.212 -0.476 -5.373 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.588 -1.977 -7.216 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.754 -0.911 -6.738 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.751 -2.617 -6.233 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.266 -2.690 -5.568 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.023 -3.370 -4.492 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.159 -2.147 -3.877 1.00 0.00 H new ATOM 328 N PRO A 22 1.003 -2.471 -2.133 1.00 0.00 N ATOM 329 CA PRO A 22 1.768 -3.516 -1.446 1.00 0.00 C ATOM 330 C PRO A 22 1.323 -4.925 -1.787 1.00 0.00 C ATOM 331 O PRO A 22 0.147 -5.177 -2.047 1.00 0.00 O ATOM 332 CB PRO A 22 1.510 -3.250 0.040 1.00 0.00 C ATOM 333 CG PRO A 22 0.969 -1.872 0.099 1.00 0.00 C ATOM 334 CD PRO A 22 0.225 -1.668 -1.183 1.00 0.00 C ATOM 0 HA PRO A 22 2.816 -3.471 -1.741 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.802 -3.969 0.452 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.428 -3.338 0.621 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.309 -1.748 0.958 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.771 -1.142 0.205 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.807 -2.011 -1.112 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.193 -0.617 -1.471 1.00 0.00 H new ATOM 342 N ARG A 23 2.276 -5.840 -1.775 1.00 0.00 N ATOM 343 CA ARG A 23 1.978 -7.251 -1.924 1.00 0.00 C ATOM 344 C ARG A 23 1.420 -7.760 -0.607 1.00 0.00 C ATOM 345 O ARG A 23 2.174 -8.040 0.319 1.00 0.00 O ATOM 346 CB ARG A 23 3.247 -8.011 -2.313 1.00 0.00 C ATOM 347 CG ARG A 23 3.804 -7.592 -3.664 1.00 0.00 C ATOM 348 CD ARG A 23 5.090 -8.326 -4.004 1.00 0.00 C ATOM 349 NE ARG A 23 5.631 -7.895 -5.292 1.00 0.00 N ATOM 350 CZ ARG A 23 6.855 -8.180 -5.733 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.681 -8.918 -5.001 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.246 -7.727 -6.916 1.00 0.00 N ATOM 0 H ARG A 23 3.267 -5.628 -1.663 1.00 0.00 H new ATOM 0 HA ARG A 23 1.242 -7.406 -2.713 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.007 -7.852 -1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.032 -9.079 -2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.061 -7.786 -4.438 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.990 -6.518 -3.662 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.828 -8.150 -3.221 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.901 -9.399 -4.029 1.00 0.00 H new ATOM 0 HE ARG A 23 5.028 -7.336 -5.896 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.380 -9.272 -4.093 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.617 -9.131 -5.347 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.611 -7.164 -7.482 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.182 -7.941 -7.260 1.00 0.00 H new ATOM 366 N LEU A 24 0.100 -7.886 -0.542 1.00 0.00 N ATOM 367 CA LEU A 24 -0.617 -8.045 0.718 1.00 0.00 C ATOM 368 C LEU A 24 -0.161 -9.235 1.579 1.00 0.00 C ATOM 369 O LEU A 24 -0.028 -9.072 2.792 1.00 0.00 O ATOM 370 CB LEU A 24 -2.115 -8.110 0.453 1.00 0.00 C ATOM 371 CG LEU A 24 -2.913 -6.921 0.992 1.00 0.00 C ATOM 372 CD1 LEU A 24 -2.864 -6.884 2.510 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.385 -5.616 0.414 1.00 0.00 C ATOM 0 H LEU A 24 -0.505 -7.881 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.374 -7.165 1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.277 -8.181 -0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.509 -9.025 0.896 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.952 -7.042 0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.438 -6.031 2.872 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.290 -7.804 2.910 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.829 -6.791 2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.965 -4.782 0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.338 -5.493 0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.473 -5.637 -0.672 1.00 0.00 H new ATOM 385 N PRO A 25 0.084 -10.438 1.006 1.00 0.00 N ATOM 386 CA PRO A 25 0.523 -11.603 1.792 1.00 0.00 C ATOM 387 C PRO A 25 1.757 -11.312 2.651 1.00 0.00 C ATOM 388 O PRO A 25 1.895 -11.842 3.752 1.00 0.00 O ATOM 389 CB PRO A 25 0.845 -12.646 0.723 1.00 0.00 C ATOM 390 CG PRO A 25 -0.026 -12.283 -0.420 1.00 0.00 C ATOM 391 CD PRO A 25 -0.067 -10.786 -0.423 1.00 0.00 C ATOM 0 HA PRO A 25 -0.238 -11.920 2.505 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.898 -12.618 0.445 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.636 -13.656 1.077 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.375 -12.668 -1.358 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.025 -12.704 -0.303 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.736 -10.363 -1.027 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.005 -10.410 -0.831 1.00 0.00 H new ATOM 399 N ASP A 26 2.646 -10.464 2.147 1.00 0.00 N ATOM 400 CA ASP A 26 3.843 -10.078 2.895 1.00 0.00 C ATOM 401 C ASP A 26 3.714 -8.655 3.429 1.00 0.00 C ATOM 402 O ASP A 26 4.465 -8.227 4.307 1.00 0.00 O ATOM 403 CB ASP A 26 5.093 -10.181 2.017 1.00 0.00 C ATOM 404 CG ASP A 26 5.494 -11.607 1.706 1.00 0.00 C ATOM 405 OD1 ASP A 26 6.106 -12.259 2.575 1.00 0.00 O ATOM 406 OD2 ASP A 26 5.215 -12.079 0.581 1.00 0.00 O ATOM 0 H ASP A 26 2.564 -10.030 1.227 1.00 0.00 H new ATOM 0 HA ASP A 26 3.941 -10.766 3.735 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.916 -9.649 1.082 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.921 -9.679 2.517 1.00 0.00 H new ATOM 411 N TYR A 27 2.739 -7.944 2.871 1.00 0.00 N ATOM 412 CA TYR A 27 2.469 -6.542 3.180 1.00 0.00 C ATOM 413 C TYR A 27 3.698 -5.674 2.927 1.00 0.00 C ATOM 414 O TYR A 27 3.990 -4.752 3.690 1.00 0.00 O ATOM 415 CB TYR A 27 1.990 -6.374 4.624 1.00 0.00 C ATOM 416 CG TYR A 27 0.726 -5.545 4.752 1.00 0.00 C ATOM 417 CD1 TYR A 27 0.359 -4.629 3.770 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.104 -5.683 5.857 1.00 0.00 C ATOM 419 CE1 TYR A 27 -0.795 -3.883 3.886 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.260 -4.936 5.980 1.00 0.00 C ATOM 421 CZ TYR A 27 -1.602 -4.039 4.993 1.00 0.00 C ATOM 422 OH TYR A 27 -2.758 -3.299 5.106 1.00 0.00 O ATOM 0 H TYR A 27 2.101 -8.333 2.177 1.00 0.00 H new ATOM 0 HA TYR A 27 1.672 -6.211 2.514 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.814 -7.359 5.056 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.782 -5.906 5.209 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.989 -4.500 2.902 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.159 -6.386 6.633 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.066 -3.179 3.113 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.893 -5.055 6.847 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.558 -2.353 4.946 1.00 0.00 H new ATOM 432 N ILE A 28 4.409 -5.959 1.844 1.00 0.00 N ATOM 433 CA ILE A 28 5.640 -5.249 1.545 1.00 0.00 C ATOM 434 C ILE A 28 5.530 -4.435 0.263 1.00 0.00 C ATOM 435 O ILE A 28 4.456 -4.282 -0.311 1.00 0.00 O ATOM 436 CB ILE A 28 6.832 -6.215 1.414 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.499 -7.343 0.435 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.221 -6.771 2.774 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.617 -8.344 0.260 1.00 0.00 C ATOM 0 H ILE A 28 4.154 -6.674 1.162 1.00 0.00 H new ATOM 0 HA ILE A 28 5.809 -4.573 2.383 1.00 0.00 H new ATOM 0 HB ILE A 28 7.685 -5.663 1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.608 -7.864 0.784 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.255 -6.910 -0.535 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.065 -7.452 2.661 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.502 -5.951 3.435 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.376 -7.309 3.202 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.309 -9.114 -0.448 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.504 -7.836 -0.119 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.846 -8.805 1.221 1.00 0.00 H new ATOM 451 N CYS A 29 6.671 -3.949 -0.188 1.00 0.00 N ATOM 452 CA CYS A 29 6.758 -3.113 -1.368 1.00 0.00 C ATOM 453 C CYS A 29 6.909 -3.990 -2.602 1.00 0.00 C ATOM 454 O CYS A 29 7.601 -5.002 -2.557 1.00 0.00 O ATOM 455 CB CYS A 29 7.982 -2.213 -1.217 1.00 0.00 C ATOM 456 SG CYS A 29 8.234 -0.977 -2.508 1.00 0.00 S ATOM 0 H CYS A 29 7.571 -4.126 0.259 1.00 0.00 H new ATOM 0 HA CYS A 29 5.857 -2.509 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.911 -1.697 -0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.868 -2.846 -1.173 1.00 0.00 H new ATOM 461 N PRO A 30 6.283 -3.609 -3.724 1.00 0.00 N ATOM 462 CA PRO A 30 6.382 -4.369 -4.962 1.00 0.00 C ATOM 463 C PRO A 30 7.671 -4.030 -5.697 1.00 0.00 C ATOM 464 O PRO A 30 8.021 -4.646 -6.700 1.00 0.00 O ATOM 465 CB PRO A 30 5.160 -3.901 -5.749 1.00 0.00 C ATOM 466 CG PRO A 30 4.926 -2.498 -5.299 1.00 0.00 C ATOM 467 CD PRO A 30 5.450 -2.398 -3.888 1.00 0.00 C ATOM 0 HA PRO A 30 6.404 -5.448 -4.810 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.341 -3.946 -6.823 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.294 -4.531 -5.545 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.439 -1.792 -5.952 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.865 -2.253 -5.335 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.035 -1.490 -3.744 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.637 -2.372 -3.162 1.00 0.00 H new ATOM 475 N ARG A 31 8.367 -3.029 -5.172 1.00 0.00 N ATOM 476 CA ARG A 31 9.593 -2.546 -5.769 1.00 0.00 C ATOM 477 C ARG A 31 10.816 -3.050 -5.012 1.00 0.00 C ATOM 478 O ARG A 31 11.750 -3.569 -5.613 1.00 0.00 O ATOM 479 CB ARG A 31 9.588 -1.022 -5.770 1.00 0.00 C ATOM 480 CG ARG A 31 8.205 -0.425 -5.898 1.00 0.00 C ATOM 481 CD ARG A 31 8.257 1.061 -6.178 1.00 0.00 C ATOM 482 NE ARG A 31 9.088 1.382 -7.335 1.00 0.00 N ATOM 483 CZ ARG A 31 8.721 2.201 -8.318 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.491 2.703 -8.350 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.577 2.498 -9.288 1.00 0.00 N ATOM 0 H ARG A 31 8.093 -2.534 -4.323 1.00 0.00 H new ATOM 0 HA ARG A 31 9.647 -2.923 -6.790 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.046 -0.664 -4.848 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.207 -0.665 -6.593 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.665 -0.927 -6.701 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.646 -0.602 -4.979 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.246 1.432 -6.347 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.644 1.580 -5.301 1.00 0.00 H new ATOM 0 HE ARG A 31 10.010 0.950 -7.394 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.822 2.461 -7.619 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.216 3.330 -9.106 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.516 2.099 -9.280 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.296 3.126 -10.042 1.00 0.00 H new ATOM 499 N CYS A 32 10.813 -2.902 -3.685 1.00 0.00 N ATOM 500 CA CYS A 32 12.008 -3.228 -2.911 1.00 0.00 C ATOM 501 C CYS A 32 11.750 -4.311 -1.862 1.00 0.00 C ATOM 502 O CYS A 32 12.685 -4.808 -1.236 1.00 0.00 O ATOM 503 CB CYS A 32 12.587 -1.968 -2.249 1.00 0.00 C ATOM 504 SG CYS A 32 11.551 -1.244 -0.955 1.00 0.00 S ATOM 0 H CYS A 32 10.019 -2.568 -3.138 1.00 0.00 H new ATOM 0 HA CYS A 32 12.738 -3.629 -3.613 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.559 -2.214 -1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.759 -1.217 -3.020 1.00 0.00 H new ATOM 509 N GLU A 33 10.472 -4.673 -1.680 1.00 0.00 N ATOM 510 CA GLU A 33 10.078 -5.724 -0.732 1.00 0.00 C ATOM 511 C GLU A 33 10.557 -5.418 0.686 1.00 0.00 C ATOM 512 O GLU A 33 10.927 -6.317 1.433 1.00 0.00 O ATOM 513 CB GLU A 33 10.621 -7.079 -1.189 1.00 0.00 C ATOM 514 CG GLU A 33 10.004 -7.572 -2.487 1.00 0.00 C ATOM 515 CD GLU A 33 10.499 -8.947 -2.877 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.010 -9.944 -2.307 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.367 -9.038 -3.768 1.00 0.00 O ATOM 0 H GLU A 33 9.690 -4.250 -2.180 1.00 0.00 H new ATOM 0 HA GLU A 33 8.989 -5.759 -0.714 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.701 -7.005 -1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.441 -7.816 -0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.919 -7.595 -2.384 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.233 -6.867 -3.286 1.00 0.00 H new ATOM 524 N SER A 34 10.512 -4.147 1.054 1.00 0.00 N ATOM 525 CA SER A 34 11.043 -3.700 2.335 1.00 0.00 C ATOM 526 C SER A 34 10.013 -3.814 3.457 1.00 0.00 C ATOM 527 O SER A 34 10.248 -4.484 4.460 1.00 0.00 O ATOM 528 CB SER A 34 11.530 -2.253 2.212 1.00 0.00 C ATOM 529 OG SER A 34 11.658 -1.638 3.479 1.00 0.00 O ATOM 0 H SER A 34 10.112 -3.403 0.482 1.00 0.00 H new ATOM 0 HA SER A 34 11.877 -4.352 2.595 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.492 -2.234 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.831 -1.684 1.599 1.00 0.00 H new ATOM 0 HG SER A 34 11.972 -0.717 3.365 1.00 0.00 H new ATOM 535 N GLY A 35 8.872 -3.164 3.281 1.00 0.00 N ATOM 536 CA GLY A 35 7.872 -3.138 4.321 1.00 0.00 C ATOM 537 C GLY A 35 7.676 -1.739 4.864 1.00 0.00 C ATOM 538 O GLY A 35 6.634 -1.425 5.438 1.00 0.00 O ATOM 0 H GLY A 35 8.623 -2.654 2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.927 -3.513 3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.169 -3.806 5.130 1.00 0.00 H new ATOM 542 N PHE A 36 8.692 -0.901 4.679 1.00 0.00 N ATOM 543 CA PHE A 36 8.618 0.507 5.055 1.00 0.00 C ATOM 544 C PHE A 36 7.679 1.271 4.128 1.00 0.00 C ATOM 545 O PHE A 36 8.121 1.912 3.172 1.00 0.00 O ATOM 546 CB PHE A 36 10.008 1.140 5.009 1.00 0.00 C ATOM 547 CG PHE A 36 10.841 0.857 6.221 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.581 -0.308 6.326 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.882 1.769 7.257 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.349 -0.557 7.446 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.645 1.528 8.382 1.00 0.00 C ATOM 552 CZ PHE A 36 12.380 0.363 8.477 1.00 0.00 C ATOM 0 H PHE A 36 9.584 -1.176 4.267 1.00 0.00 H new ATOM 0 HA PHE A 36 8.227 0.563 6.071 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.533 0.777 4.126 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.902 2.219 4.896 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.557 -1.030 5.523 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.310 2.682 7.186 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.924 -1.468 7.516 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.667 2.249 9.186 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.978 0.171 9.355 1.00 0.00 H new ATOM 562 N ILE A 37 6.385 1.195 4.406 1.00 0.00 N ATOM 563 CA ILE A 37 5.383 1.853 3.583 1.00 0.00 C ATOM 564 C ILE A 37 4.337 2.543 4.447 1.00 0.00 C ATOM 565 O ILE A 37 4.090 2.140 5.583 1.00 0.00 O ATOM 566 CB ILE A 37 4.693 0.849 2.635 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.042 -0.291 3.433 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.691 0.318 1.619 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.589 -1.463 2.586 1.00 0.00 C ATOM 0 H ILE A 37 6.004 0.681 5.200 1.00 0.00 H new ATOM 0 HA ILE A 37 5.897 2.604 2.983 1.00 0.00 H new ATOM 0 HB ILE A 37 3.900 1.363 2.092 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.752 -0.649 4.178 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.183 0.105 3.975 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.193 -0.389 0.956 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.089 1.146 1.033 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.507 -0.184 2.139 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.141 -2.223 3.226 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.853 -1.123 1.857 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.447 -1.888 2.064 1.00 0.00 H new ATOM 581 N GLU A 38 3.744 3.595 3.911 1.00 0.00 N ATOM 582 CA GLU A 38 2.721 4.344 4.622 1.00 0.00 C ATOM 583 C GLU A 38 1.376 4.220 3.927 1.00 0.00 C ATOM 584 O GLU A 38 1.267 4.438 2.723 1.00 0.00 O ATOM 585 CB GLU A 38 3.120 5.813 4.748 1.00 0.00 C ATOM 586 CG GLU A 38 4.327 6.028 5.639 1.00 0.00 C ATOM 587 CD GLU A 38 4.547 7.482 5.996 1.00 0.00 C ATOM 588 OE1 GLU A 38 5.001 8.256 5.127 1.00 0.00 O ATOM 589 OE2 GLU A 38 4.300 7.849 7.162 1.00 0.00 O ATOM 0 H GLU A 38 3.955 3.952 2.979 1.00 0.00 H new ATOM 0 HA GLU A 38 2.629 3.922 5.623 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.333 6.212 3.756 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.277 6.379 5.145 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.203 5.450 6.555 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.215 5.644 5.137 1.00 0.00 H new ATOM 596 N GLU A 39 0.363 3.851 4.691 1.00 0.00 N ATOM 597 CA GLU A 39 -0.984 3.704 4.172 1.00 0.00 C ATOM 598 C GLU A 39 -1.623 5.082 4.049 1.00 0.00 C ATOM 599 O GLU A 39 -1.812 5.783 5.046 1.00 0.00 O ATOM 600 CB GLU A 39 -1.778 2.780 5.108 1.00 0.00 C ATOM 601 CG GLU A 39 -3.064 2.213 4.520 1.00 0.00 C ATOM 602 CD GLU A 39 -4.225 3.176 4.560 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.776 3.401 5.661 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.600 3.699 3.500 1.00 0.00 O ATOM 0 H GLU A 39 0.451 3.645 5.686 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.975 3.252 3.180 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.136 1.951 5.404 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.024 3.332 6.015 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.882 1.920 3.486 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.335 1.309 5.065 1.00 0.00 H new ATOM 611 N LEU A 40 -1.916 5.476 2.819 1.00 0.00 N ATOM 612 CA LEU A 40 -2.411 6.818 2.537 1.00 0.00 C ATOM 613 C LEU A 40 -3.906 6.934 2.825 1.00 0.00 C ATOM 614 O LEU A 40 -4.720 6.724 1.902 1.00 0.00 O ATOM 615 CB LEU A 40 -2.119 7.190 1.083 1.00 0.00 C ATOM 616 CG LEU A 40 -0.637 7.200 0.687 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.481 7.532 -0.785 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.143 8.186 1.542 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.266 7.243 3.981 1.00 0.00 O ATOM 0 H LEU A 40 -1.819 4.883 1.995 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.892 7.514 3.196 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.645 6.489 0.435 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.535 8.178 0.889 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.231 6.203 0.860 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.577 7.534 -1.047 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.002 6.785 -1.384 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.906 8.516 -0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.191 8.176 1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.264 9.188 1.405 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.062 7.902 2.591 1.00 0.00 H new TER 631 LEU A 40 HETATM 632 ZN ZN A 101 10.064 0.244 -1.865 1.00 0.00 ZN