USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 324 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 TYR N :NH3+ -169:sc= -0.074 (180deg=-0.206) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.362 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -100:sc= 0.0702 USER MOD Single : A 32 SER OG : rot 140:sc= -1.04 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.561 K(o=-0.56,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 16.123 -7.280 -0.573 1.00 0.00 N ATOM 2 CA TYR A 1 16.296 -8.622 -1.188 1.00 0.00 C ATOM 3 C TYR A 1 15.178 -9.570 -0.768 1.00 0.00 C ATOM 4 O TYR A 1 14.796 -10.467 -1.519 1.00 0.00 O ATOM 5 CB TYR A 1 17.654 -9.182 -0.760 1.00 0.00 C ATOM 6 CG TYR A 1 18.386 -9.910 -1.865 1.00 0.00 C ATOM 7 CD1 TYR A 1 17.904 -11.111 -2.369 1.00 0.00 C ATOM 8 CD2 TYR A 1 19.557 -9.394 -2.405 1.00 0.00 C ATOM 9 CE1 TYR A 1 18.570 -11.780 -3.378 1.00 0.00 C ATOM 10 CE2 TYR A 1 20.228 -10.056 -3.415 1.00 0.00 C ATOM 11 CZ TYR A 1 19.731 -11.248 -3.899 1.00 0.00 C ATOM 12 OH TYR A 1 20.397 -11.910 -4.904 1.00 0.00 O ATOM 0 H1 TYR A 1 16.781 -6.608 -1.016 1.00 0.00 H new ATOM 0 H2 TYR A 1 15.146 -6.955 -0.719 1.00 0.00 H new ATOM 0 H3 TYR A 1 16.320 -7.337 0.446 1.00 0.00 H new ATOM 0 HA TYR A 1 16.253 -8.527 -2.273 1.00 0.00 H new ATOM 0 HB2 TYR A 1 18.278 -8.364 -0.401 1.00 0.00 H new ATOM 0 HB3 TYR A 1 17.508 -9.864 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 1 16.994 -11.529 -1.966 1.00 0.00 H new ATOM 0 HD2 TYR A 1 19.949 -8.460 -2.029 1.00 0.00 H new ATOM 0 HE1 TYR A 1 18.183 -12.715 -3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 1 21.138 -9.642 -3.824 1.00 0.00 H new ATOM 0 HH TYR A 1 21.195 -11.401 -5.159 1.00 0.00 H new ATOM 24 N ILE A 2 14.658 -9.365 0.438 1.00 0.00 N ATOM 25 CA ILE A 2 13.584 -10.202 0.958 1.00 0.00 C ATOM 26 C ILE A 2 12.599 -9.381 1.787 1.00 0.00 C ATOM 27 O ILE A 2 11.384 -9.517 1.640 1.00 0.00 O ATOM 28 CB ILE A 2 14.138 -11.355 1.820 1.00 0.00 C ATOM 29 CG1 ILE A 2 13.006 -12.289 2.259 1.00 0.00 C ATOM 30 CG2 ILE A 2 14.884 -10.808 3.028 1.00 0.00 C ATOM 31 CD1 ILE A 2 12.961 -13.589 1.488 1.00 0.00 C ATOM 0 H ILE A 2 14.963 -8.627 1.073 1.00 0.00 H new ATOM 0 HA ILE A 2 13.063 -10.623 0.098 1.00 0.00 H new ATOM 0 HB ILE A 2 14.841 -11.930 1.217 1.00 0.00 H new ATOM 0 HG12 ILE A 2 13.119 -12.509 3.320 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.053 -11.773 2.140 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.268 -11.636 3.624 1.00 0.00 H new ATOM 0 HG22 ILE A 2 15.715 -10.187 2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.205 -10.208 3.634 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.135 -14.200 1.852 1.00 0.00 H new ATOM 0 HD12 ILE A 2 12.817 -13.379 0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.899 -14.127 1.627 1.00 0.00 H new ATOM 43 N THR A 3 13.130 -8.531 2.660 1.00 0.00 N ATOM 44 CA THR A 3 12.297 -7.689 3.511 1.00 0.00 C ATOM 45 C THR A 3 11.416 -6.768 2.674 1.00 0.00 C ATOM 46 O THR A 3 11.788 -5.630 2.385 1.00 0.00 O ATOM 47 CB THR A 3 13.170 -6.861 4.454 1.00 0.00 C ATOM 48 OG1 THR A 3 14.019 -7.699 5.218 1.00 0.00 O ATOM 49 CG2 THR A 3 12.372 -6.013 5.420 1.00 0.00 C ATOM 0 H THR A 3 14.133 -8.407 2.797 1.00 0.00 H new ATOM 0 HA THR A 3 11.651 -8.339 4.101 1.00 0.00 H new ATOM 0 HB THR A 3 13.746 -6.200 3.807 1.00 0.00 H new ATOM 0 HG1 THR A 3 14.571 -7.150 5.814 1.00 0.00 H new ATOM 0 HG21 THR A 3 13.053 -5.451 6.060 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.744 -5.319 4.862 1.00 0.00 H new ATOM 0 HG23 THR A 3 11.744 -6.657 6.036 1.00 0.00 H new ATOM 57 N CYS A 4 10.247 -7.266 2.286 1.00 0.00 N ATOM 58 CA CYS A 4 9.312 -6.486 1.481 1.00 0.00 C ATOM 59 C CYS A 4 8.093 -6.082 2.304 1.00 0.00 C ATOM 60 O CYS A 4 7.968 -6.456 3.471 1.00 0.00 O ATOM 61 CB CYS A 4 8.871 -7.286 0.253 1.00 0.00 C ATOM 62 SG CYS A 4 8.092 -8.886 0.646 1.00 0.00 S ATOM 0 H CYS A 4 9.924 -8.206 2.515 1.00 0.00 H new ATOM 0 HA CYS A 4 9.822 -5.581 1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.169 -6.685 -0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.739 -7.463 -0.382 1.00 0.00 H new ATOM 67 N LEU A 5 7.199 -5.315 1.691 1.00 0.00 N ATOM 68 CA LEU A 5 5.990 -4.859 2.368 1.00 0.00 C ATOM 69 C LEU A 5 4.823 -5.804 2.099 1.00 0.00 C ATOM 70 O LEU A 5 4.226 -5.779 1.023 1.00 0.00 O ATOM 71 CB LEU A 5 5.629 -3.443 1.914 1.00 0.00 C ATOM 72 CG LEU A 5 6.728 -2.398 2.112 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.335 -1.082 1.460 1.00 0.00 C ATOM 74 CD2 LEU A 5 7.012 -2.196 3.593 1.00 0.00 C ATOM 0 H LEU A 5 7.288 -4.996 0.726 1.00 0.00 H new ATOM 0 HA LEU A 5 6.187 -4.851 3.440 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.364 -3.473 0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.740 -3.120 2.456 1.00 0.00 H new ATOM 0 HG LEU A 5 7.638 -2.761 1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.128 -0.350 1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.182 -1.237 0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.412 -0.715 1.909 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.797 -1.449 3.714 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.106 -1.855 4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.337 -3.139 4.033 1.00 0.00 H new ATOM 86 N PHE A 6 4.503 -6.635 3.086 1.00 0.00 N ATOM 87 CA PHE A 6 3.406 -7.588 2.958 1.00 0.00 C ATOM 88 C PHE A 6 2.095 -6.970 3.434 1.00 0.00 C ATOM 89 O PHE A 6 2.064 -5.823 3.880 1.00 0.00 O ATOM 90 CB PHE A 6 3.708 -8.855 3.760 1.00 0.00 C ATOM 91 CG PHE A 6 3.089 -10.096 3.182 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.247 -10.404 1.841 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.348 -10.952 3.981 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.677 -11.545 1.306 1.00 0.00 C ATOM 95 CE2 PHE A 6 1.776 -12.094 3.451 1.00 0.00 C ATOM 96 CZ PHE A 6 1.940 -12.390 2.113 1.00 0.00 C ATOM 0 H PHE A 6 4.988 -6.668 3.983 1.00 0.00 H new ATOM 0 HA PHE A 6 3.303 -7.850 1.905 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.788 -8.990 3.816 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.350 -8.722 4.781 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.822 -9.746 1.206 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.216 -10.725 5.029 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.808 -11.775 0.259 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.201 -12.754 4.084 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.493 -13.281 1.697 1.00 0.00 H new ATOM 106 N ARG A 7 1.012 -7.737 3.336 1.00 0.00 N ATOM 107 CA ARG A 7 -0.302 -7.262 3.758 1.00 0.00 C ATOM 108 C ARG A 7 -0.266 -6.764 5.199 1.00 0.00 C ATOM 109 O ARG A 7 0.297 -7.414 6.078 1.00 0.00 O ATOM 110 CB ARG A 7 -1.339 -8.379 3.618 1.00 0.00 C ATOM 111 CG ARG A 7 -0.861 -9.724 4.142 1.00 0.00 C ATOM 112 CD ARG A 7 -1.681 -10.183 5.338 1.00 0.00 C ATOM 113 NE ARG A 7 -2.927 -10.830 4.931 1.00 0.00 N ATOM 114 CZ ARG A 7 -3.970 -11.004 5.739 1.00 0.00 C ATOM 115 NH1 ARG A 7 -3.919 -10.588 6.998 1.00 0.00 N ATOM 116 NH2 ARG A 7 -5.066 -11.598 5.287 1.00 0.00 N ATOM 0 H ARG A 7 1.019 -8.689 2.969 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.583 -6.429 3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.244 -8.092 4.152 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.609 -8.483 2.567 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.926 -10.468 3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.189 -9.652 4.426 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.091 -10.877 5.937 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.908 -9.326 5.973 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.001 -11.168 3.971 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.077 -10.132 7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.721 -10.724 7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.109 -11.921 4.321 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.866 -11.732 5.906 1.00 0.00 H new ATOM 130 N GLY A 8 -0.871 -5.603 5.431 1.00 0.00 N ATOM 131 CA GLY A 8 -0.895 -5.035 6.766 1.00 0.00 C ATOM 132 C GLY A 8 0.363 -4.249 7.083 1.00 0.00 C ATOM 133 O GLY A 8 0.723 -4.086 8.249 1.00 0.00 O ATOM 0 H GLY A 8 -1.344 -5.046 4.719 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.762 -4.382 6.865 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.014 -5.835 7.496 1.00 0.00 H new ATOM 137 N ALA A 9 1.032 -3.760 6.044 1.00 0.00 N ATOM 138 CA ALA A 9 2.257 -2.987 6.217 1.00 0.00 C ATOM 139 C ALA A 9 2.025 -1.515 5.890 1.00 0.00 C ATOM 140 O ALA A 9 1.076 -1.167 5.190 1.00 0.00 O ATOM 141 CB ALA A 9 3.367 -3.555 5.347 1.00 0.00 C ATOM 0 H ALA A 9 0.746 -3.885 5.073 1.00 0.00 H new ATOM 0 HA ALA A 9 2.559 -3.058 7.262 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.275 -2.968 5.486 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.557 -4.590 5.630 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.066 -3.514 4.300 1.00 0.00 H new ATOM 147 N ARG A 10 2.900 -0.656 6.403 1.00 0.00 N ATOM 148 CA ARG A 10 2.789 0.778 6.165 1.00 0.00 C ATOM 149 C ARG A 10 3.706 1.216 5.027 1.00 0.00 C ATOM 150 O ARG A 10 4.893 0.885 5.009 1.00 0.00 O ATOM 151 CB ARG A 10 3.128 1.556 7.439 1.00 0.00 C ATOM 152 CG ARG A 10 1.905 1.970 8.241 1.00 0.00 C ATOM 153 CD ARG A 10 2.218 2.064 9.726 1.00 0.00 C ATOM 154 NE ARG A 10 3.267 3.043 10.003 1.00 0.00 N ATOM 155 CZ ARG A 10 3.074 4.359 9.997 1.00 0.00 C ATOM 156 NH1 ARG A 10 1.873 4.859 9.731 1.00 0.00 N ATOM 157 NH2 ARG A 10 4.083 5.178 10.260 1.00 0.00 N ATOM 0 H ARG A 10 3.692 -0.928 6.985 1.00 0.00 H new ATOM 0 HA ARG A 10 1.760 0.994 5.879 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.775 0.944 8.068 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.695 2.447 7.171 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.543 2.934 7.883 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.103 1.249 8.082 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.314 2.337 10.271 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.528 1.086 10.094 1.00 0.00 H new ATOM 0 HE ARG A 10 4.203 2.696 10.213 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.093 4.233 9.530 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.730 5.869 9.728 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.007 4.799 10.467 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.935 6.187 10.255 1.00 0.00 H new ATOM 171 N CYS A 11 3.149 1.963 4.080 1.00 0.00 N ATOM 172 CA CYS A 11 3.914 2.450 2.938 1.00 0.00 C ATOM 173 C CYS A 11 3.450 3.846 2.534 1.00 0.00 C ATOM 174 O CYS A 11 2.414 4.322 2.995 1.00 0.00 O ATOM 175 CB CYS A 11 3.774 1.490 1.755 1.00 0.00 C ATOM 176 SG CYS A 11 2.076 1.349 1.108 1.00 0.00 S ATOM 0 H CYS A 11 2.169 2.245 4.081 1.00 0.00 H new ATOM 0 HA CYS A 11 4.963 2.503 3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.431 1.822 0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.118 0.502 2.060 1.00 0.00 H new ATOM 181 N ARG A 12 4.225 4.499 1.674 1.00 0.00 N ATOM 182 CA ARG A 12 3.887 5.841 1.213 1.00 0.00 C ATOM 183 C ARG A 12 3.962 5.934 -0.309 1.00 0.00 C ATOM 184 O ARG A 12 4.537 5.070 -0.968 1.00 0.00 O ATOM 185 CB ARG A 12 4.819 6.875 1.850 1.00 0.00 C ATOM 186 CG ARG A 12 6.277 6.717 1.450 1.00 0.00 C ATOM 187 CD ARG A 12 7.016 5.782 2.393 1.00 0.00 C ATOM 188 NE ARG A 12 8.452 5.757 2.130 1.00 0.00 N ATOM 189 CZ ARG A 12 9.283 6.745 2.454 1.00 0.00 C ATOM 190 NH1 ARG A 12 8.824 7.837 3.052 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.576 6.641 2.179 1.00 0.00 N ATOM 0 H ARG A 12 5.089 4.122 1.283 1.00 0.00 H new ATOM 0 HA ARG A 12 2.862 6.053 1.518 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.482 7.874 1.572 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.740 6.802 2.935 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.336 6.330 0.433 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.763 7.693 1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.842 6.095 3.423 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.612 4.774 2.293 1.00 0.00 H new ATOM 0 HE ARG A 12 8.841 4.934 1.671 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.830 7.922 3.265 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.465 8.591 3.298 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.934 5.804 1.719 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.213 7.398 2.427 1.00 0.00 H new ATOM 205 N VAL A 13 3.367 6.988 -0.857 1.00 0.00 N ATOM 206 CA VAL A 13 3.357 7.199 -2.300 1.00 0.00 C ATOM 207 C VAL A 13 4.771 7.275 -2.867 1.00 0.00 C ATOM 208 O VAL A 13 5.081 6.644 -3.877 1.00 0.00 O ATOM 209 CB VAL A 13 2.609 8.495 -2.676 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.118 8.348 -2.436 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.160 9.681 -1.898 1.00 0.00 C ATOM 0 H VAL A 13 2.885 7.711 -0.323 1.00 0.00 H new ATOM 0 HA VAL A 13 2.840 6.341 -2.731 1.00 0.00 H new ATOM 0 HB VAL A 13 2.767 8.678 -3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.613 9.274 -2.708 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.730 7.531 -3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.938 8.133 -1.383 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.618 10.584 -2.179 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.039 9.503 -0.829 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.218 9.807 -2.128 1.00 0.00 H new ATOM 221 N TYR A 14 5.616 8.071 -2.223 1.00 0.00 N ATOM 222 CA TYR A 14 6.992 8.259 -2.670 1.00 0.00 C ATOM 223 C TYR A 14 7.944 7.252 -2.026 1.00 0.00 C ATOM 224 O TYR A 14 9.143 7.508 -1.916 1.00 0.00 O ATOM 225 CB TYR A 14 7.438 9.688 -2.359 1.00 0.00 C ATOM 226 CG TYR A 14 6.350 10.710 -2.609 1.00 0.00 C ATOM 227 CD1 TYR A 14 5.829 10.899 -3.883 1.00 0.00 C ATOM 228 CD2 TYR A 14 5.832 11.470 -1.568 1.00 0.00 C ATOM 229 CE1 TYR A 14 4.823 11.819 -4.112 1.00 0.00 C ATOM 230 CE2 TYR A 14 4.825 12.391 -1.790 1.00 0.00 C ATOM 231 CZ TYR A 14 4.325 12.562 -3.063 1.00 0.00 C ATOM 232 OH TYR A 14 3.323 13.477 -3.287 1.00 0.00 O ATOM 0 H TYR A 14 5.371 8.599 -1.385 1.00 0.00 H new ATOM 0 HA TYR A 14 7.025 8.089 -3.746 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.753 9.747 -1.317 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.307 9.933 -2.969 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.216 10.318 -4.707 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.222 11.339 -0.569 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.429 11.955 -5.108 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.432 12.974 -0.970 1.00 0.00 H new ATOM 0 HH TYR A 14 3.085 13.915 -2.443 1.00 0.00 H new ATOM 242 N SER A 15 7.413 6.108 -1.605 1.00 0.00 N ATOM 243 CA SER A 15 8.232 5.074 -0.981 1.00 0.00 C ATOM 244 C SER A 15 9.171 4.438 -2.000 1.00 0.00 C ATOM 245 O SER A 15 9.104 4.739 -3.192 1.00 0.00 O ATOM 246 CB SER A 15 7.347 3.997 -0.350 1.00 0.00 C ATOM 247 OG SER A 15 7.996 3.383 0.749 1.00 0.00 O ATOM 0 H SER A 15 6.423 5.874 -1.684 1.00 0.00 H new ATOM 0 HA SER A 15 8.830 5.545 -0.201 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.408 4.441 -0.020 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.098 3.243 -1.097 1.00 0.00 H new ATOM 0 HG SER A 15 7.409 2.700 1.136 1.00 0.00 H new ATOM 253 N GLY A 16 10.044 3.557 -1.523 1.00 0.00 N ATOM 254 CA GLY A 16 10.981 2.891 -2.409 1.00 0.00 C ATOM 255 C GLY A 16 10.286 1.996 -3.414 1.00 0.00 C ATOM 256 O GLY A 16 9.398 2.440 -4.142 1.00 0.00 O ATOM 0 H GLY A 16 10.120 3.293 -0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.571 3.639 -2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.677 2.297 -1.817 1.00 0.00 H new ATOM 260 N ARG A 17 10.688 0.729 -3.454 1.00 0.00 N ATOM 261 CA ARG A 17 10.095 -0.231 -4.377 1.00 0.00 C ATOM 262 C ARG A 17 8.643 -0.515 -4.004 1.00 0.00 C ATOM 263 O ARG A 17 8.112 0.062 -3.056 1.00 0.00 O ATOM 264 CB ARG A 17 10.898 -1.533 -4.378 1.00 0.00 C ATOM 265 CG ARG A 17 11.154 -2.090 -2.987 1.00 0.00 C ATOM 266 CD ARG A 17 11.597 -3.543 -3.041 1.00 0.00 C ATOM 267 NE ARG A 17 12.313 -3.943 -1.832 1.00 0.00 N ATOM 268 CZ ARG A 17 12.499 -5.209 -1.465 1.00 0.00 C ATOM 269 NH1 ARG A 17 12.024 -6.199 -2.209 1.00 0.00 N ATOM 270 NH2 ARG A 17 13.161 -5.485 -0.350 1.00 0.00 N ATOM 0 H ARG A 17 11.421 0.344 -2.858 1.00 0.00 H new ATOM 0 HA ARG A 17 10.118 0.201 -5.377 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.364 -2.279 -4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 17 11.854 -1.361 -4.873 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.919 -1.494 -2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.247 -2.007 -2.388 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.725 -4.183 -3.174 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.239 -3.694 -3.909 1.00 0.00 H new ATOM 0 HE ARG A 17 12.693 -3.209 -1.234 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.513 -5.992 -3.067 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.170 -7.167 -1.923 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.528 -4.727 0.226 1.00 0.00 H new ATOM 0 HH22 ARG A 17 13.304 -6.455 -0.068 1.00 0.00 H new ATOM 284 N SER A 18 8.007 -1.408 -4.756 1.00 0.00 N ATOM 285 CA SER A 18 6.618 -1.768 -4.503 1.00 0.00 C ATOM 286 C SER A 18 6.517 -2.794 -3.379 1.00 0.00 C ATOM 287 O SER A 18 7.526 -3.199 -2.803 1.00 0.00 O ATOM 288 CB SER A 18 5.972 -2.321 -5.775 1.00 0.00 C ATOM 289 OG SER A 18 6.106 -1.411 -6.852 1.00 0.00 O ATOM 0 H SER A 18 8.432 -1.895 -5.545 1.00 0.00 H new ATOM 0 HA SER A 18 6.086 -0.867 -4.196 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.436 -3.272 -6.038 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.916 -2.521 -5.593 1.00 0.00 H new ATOM 0 HG SER A 18 5.687 -1.788 -7.653 1.00 0.00 H new ATOM 295 N CYS A 19 5.293 -3.211 -3.074 1.00 0.00 N ATOM 296 CA CYS A 19 5.060 -4.192 -2.021 1.00 0.00 C ATOM 297 C CYS A 19 5.568 -5.568 -2.439 1.00 0.00 C ATOM 298 O CYS A 19 6.154 -5.725 -3.510 1.00 0.00 O ATOM 299 CB CYS A 19 3.569 -4.266 -1.686 1.00 0.00 C ATOM 300 SG CYS A 19 3.042 -3.110 -0.379 1.00 0.00 S ATOM 0 H CYS A 19 4.447 -2.885 -3.541 1.00 0.00 H new ATOM 0 HA CYS A 19 5.609 -3.875 -1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.994 -4.063 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.327 -5.283 -1.376 1.00 0.00 H new ATOM 305 N CYS A 20 5.340 -6.564 -1.588 1.00 0.00 N ATOM 306 CA CYS A 20 5.776 -7.927 -1.873 1.00 0.00 C ATOM 307 C CYS A 20 5.174 -8.429 -3.181 1.00 0.00 C ATOM 308 O CYS A 20 4.482 -7.690 -3.882 1.00 0.00 O ATOM 309 CB CYS A 20 5.385 -8.862 -0.726 1.00 0.00 C ATOM 310 SG CYS A 20 6.129 -8.423 0.879 1.00 0.00 S ATOM 0 H CYS A 20 4.857 -6.453 -0.697 1.00 0.00 H new ATOM 0 HA CYS A 20 6.861 -7.920 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.300 -8.860 -0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.679 -9.879 -0.984 1.00 0.00 H new ATOM 315 N PHE A 21 5.443 -9.689 -3.506 1.00 0.00 N ATOM 316 CA PHE A 21 4.927 -10.289 -4.732 1.00 0.00 C ATOM 317 C PHE A 21 3.421 -10.514 -4.639 1.00 0.00 C ATOM 318 O PHE A 21 2.951 -11.309 -3.825 1.00 0.00 O ATOM 319 CB PHE A 21 5.640 -11.614 -5.012 1.00 0.00 C ATOM 320 CG PHE A 21 6.266 -11.683 -6.376 1.00 0.00 C ATOM 321 CD1 PHE A 21 5.479 -11.627 -7.516 1.00 0.00 C ATOM 322 CD2 PHE A 21 7.639 -11.803 -6.518 1.00 0.00 C ATOM 323 CE1 PHE A 21 6.052 -11.690 -8.772 1.00 0.00 C ATOM 324 CE2 PHE A 21 8.216 -11.867 -7.773 1.00 0.00 C ATOM 325 CZ PHE A 21 7.422 -11.810 -8.900 1.00 0.00 C ATOM 0 H PHE A 21 6.015 -10.314 -2.938 1.00 0.00 H new ATOM 0 HA PHE A 21 5.119 -9.600 -5.554 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.413 -11.768 -4.259 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.926 -12.431 -4.907 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.407 -11.533 -7.422 1.00 0.00 H new ATOM 0 HD2 PHE A 21 8.265 -11.847 -5.639 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.429 -11.645 -9.653 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.287 -11.962 -7.871 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.871 -11.859 -9.881 1.00 0.00 H new ATOM 335 N GLY A 22 2.670 -9.809 -5.480 1.00 0.00 N ATOM 336 CA GLY A 22 1.225 -9.946 -5.478 1.00 0.00 C ATOM 337 C GLY A 22 0.529 -8.870 -4.663 1.00 0.00 C ATOM 338 O GLY A 22 -0.688 -8.912 -4.485 1.00 0.00 O ATOM 0 H GLY A 22 3.037 -9.146 -6.163 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.861 -9.909 -6.505 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.959 -10.925 -5.080 1.00 0.00 H new ATOM 342 N TYR A 23 1.298 -7.905 -4.166 1.00 0.00 N ATOM 343 CA TYR A 23 0.739 -6.818 -3.369 1.00 0.00 C ATOM 344 C TYR A 23 1.330 -5.477 -3.792 1.00 0.00 C ATOM 345 O TYR A 23 2.471 -5.408 -4.250 1.00 0.00 O ATOM 346 CB TYR A 23 1.010 -7.057 -1.881 1.00 0.00 C ATOM 347 CG TYR A 23 0.386 -8.326 -1.343 1.00 0.00 C ATOM 348 CD1 TYR A 23 0.813 -9.573 -1.783 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.626 -8.278 -0.393 1.00 0.00 C ATOM 350 CE1 TYR A 23 0.248 -10.735 -1.291 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.196 -9.435 0.103 1.00 0.00 C ATOM 352 CZ TYR A 23 -0.756 -10.660 -0.349 1.00 0.00 C ATOM 353 OH TYR A 23 -1.321 -11.815 0.142 1.00 0.00 O ATOM 0 H TYR A 23 2.308 -7.854 -4.301 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.338 -6.793 -3.537 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.087 -7.096 -1.719 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.633 -6.208 -1.311 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.599 -9.635 -2.521 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.973 -7.320 -0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.591 -11.697 -1.643 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.982 -9.379 0.841 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.012 -11.588 0.798 1.00 0.00 H new ATOM 363 N TYR A 24 0.551 -4.412 -3.631 1.00 0.00 N ATOM 364 CA TYR A 24 1.005 -3.073 -3.993 1.00 0.00 C ATOM 365 C TYR A 24 0.774 -2.092 -2.848 1.00 0.00 C ATOM 366 O TYR A 24 0.289 -2.472 -1.781 1.00 0.00 O ATOM 367 CB TYR A 24 0.291 -2.582 -5.256 1.00 0.00 C ATOM 368 CG TYR A 24 -1.208 -2.797 -5.244 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.005 -2.242 -4.249 1.00 0.00 C ATOM 370 CD2 TYR A 24 -1.827 -3.551 -6.233 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.373 -2.434 -4.241 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.194 -3.746 -6.232 1.00 0.00 C ATOM 373 CZ TYR A 24 -3.962 -3.186 -5.233 1.00 0.00 C ATOM 374 OH TYR A 24 -5.325 -3.378 -5.229 1.00 0.00 O ATOM 0 H TYR A 24 -0.396 -4.449 -3.253 1.00 0.00 H new ATOM 0 HA TYR A 24 2.075 -3.126 -4.194 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.493 -1.519 -5.384 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.713 -3.093 -6.121 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.547 -1.651 -3.470 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.229 -3.992 -7.016 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.978 -1.996 -3.460 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.659 -4.334 -7.009 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.530 -4.259 -4.851 1.00 0.00 H new ATOM 384 N CYS A 25 1.124 -0.830 -3.075 1.00 0.00 N ATOM 385 CA CYS A 25 0.954 0.204 -2.059 1.00 0.00 C ATOM 386 C CYS A 25 -0.200 1.134 -2.418 1.00 0.00 C ATOM 387 O CYS A 25 -0.321 1.580 -3.559 1.00 0.00 O ATOM 388 CB CYS A 25 2.245 1.011 -1.903 1.00 0.00 C ATOM 389 SG CYS A 25 2.148 2.341 -0.662 1.00 0.00 S ATOM 0 H CYS A 25 1.526 -0.499 -3.952 1.00 0.00 H new ATOM 0 HA CYS A 25 0.722 -0.285 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.054 0.333 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.506 1.447 -2.867 1.00 0.00 H new ATOM 394 N ARG A 26 -1.048 1.424 -1.435 1.00 0.00 N ATOM 395 CA ARG A 26 -2.193 2.302 -1.644 1.00 0.00 C ATOM 396 C ARG A 26 -2.178 3.461 -0.652 1.00 0.00 C ATOM 397 O ARG A 26 -1.494 3.408 0.369 1.00 0.00 O ATOM 398 CB ARG A 26 -3.498 1.514 -1.505 1.00 0.00 C ATOM 399 CG ARG A 26 -3.864 0.718 -2.748 1.00 0.00 C ATOM 400 CD ARG A 26 -5.012 1.360 -3.511 1.00 0.00 C ATOM 401 NE ARG A 26 -6.045 0.390 -3.864 1.00 0.00 N ATOM 402 CZ ARG A 26 -7.292 0.719 -4.196 1.00 0.00 C ATOM 403 NH1 ARG A 26 -7.664 1.993 -4.222 1.00 0.00 N ATOM 404 NH2 ARG A 26 -8.168 -0.228 -4.502 1.00 0.00 N ATOM 0 H ARG A 26 -0.963 1.063 -0.485 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.128 2.710 -2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.412 0.832 -0.659 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.308 2.206 -1.276 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.993 0.640 -3.399 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.140 -0.297 -2.462 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.451 2.153 -2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.628 1.827 -4.418 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.796 -0.599 -3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.994 2.725 -3.987 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.620 2.240 -4.477 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.887 -1.208 -4.483 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.123 0.024 -4.756 1.00 0.00 H new ATOM 418 N ARG A 27 -2.937 4.507 -0.962 1.00 0.00 N ATOM 419 CA ARG A 27 -3.011 5.678 -0.100 1.00 0.00 C ATOM 420 C ARG A 27 -4.329 5.709 0.667 1.00 0.00 C ATOM 421 O ARG A 27 -5.305 5.075 0.269 1.00 0.00 O ATOM 422 CB ARG A 27 -2.859 6.959 -0.924 1.00 0.00 C ATOM 423 CG ARG A 27 -3.964 7.160 -1.947 1.00 0.00 C ATOM 424 CD ARG A 27 -3.476 7.960 -3.143 1.00 0.00 C ATOM 425 NE ARG A 27 -2.929 9.255 -2.749 1.00 0.00 N ATOM 426 CZ ARG A 27 -2.749 10.272 -3.589 1.00 0.00 C ATOM 427 NH1 ARG A 27 -3.072 10.147 -4.871 1.00 0.00 N ATOM 428 NH2 ARG A 27 -2.246 11.416 -3.148 1.00 0.00 N ATOM 0 H ARG A 27 -3.509 4.566 -1.804 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.194 5.617 0.618 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.840 7.815 -0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.898 6.938 -1.439 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.332 6.190 -2.282 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.804 7.676 -1.481 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.713 7.390 -3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.301 8.112 -3.839 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.669 9.389 -1.772 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.460 9.269 -5.216 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.932 10.929 -5.511 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.996 11.518 -2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.108 12.195 -3.792 1.00 0.00 H new ATOM 442 N ASP A 28 -4.348 6.451 1.770 1.00 0.00 N ATOM 443 CA ASP A 28 -5.546 6.565 2.594 1.00 0.00 C ATOM 444 C ASP A 28 -6.685 7.209 1.810 1.00 0.00 C ATOM 445 O ASP A 28 -7.664 6.549 1.462 1.00 0.00 O ATOM 446 CB ASP A 28 -5.251 7.388 3.850 1.00 0.00 C ATOM 447 CG ASP A 28 -4.544 6.577 4.919 1.00 0.00 C ATOM 448 OD1 ASP A 28 -3.302 6.467 4.856 1.00 0.00 O ATOM 449 OD2 ASP A 28 -5.234 6.053 5.818 1.00 0.00 O ATOM 0 H ASP A 28 -3.548 6.982 2.114 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.851 5.561 2.888 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.635 8.247 3.582 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.185 7.779 4.253 1.00 0.00 H new ATOM 454 N PHE A 29 -6.550 8.503 1.538 1.00 0.00 N ATOM 455 CA PHE A 29 -7.567 9.239 0.797 1.00 0.00 C ATOM 456 C PHE A 29 -6.928 10.266 -0.135 1.00 0.00 C ATOM 457 O PHE A 29 -5.760 10.620 0.027 1.00 0.00 O ATOM 458 CB PHE A 29 -8.528 9.936 1.763 1.00 0.00 C ATOM 459 CG PHE A 29 -7.842 10.576 2.937 1.00 0.00 C ATOM 460 CD1 PHE A 29 -7.613 9.858 4.099 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.427 11.897 2.877 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.982 10.444 5.180 1.00 0.00 C ATOM 463 CE2 PHE A 29 -6.797 12.489 3.955 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.574 11.762 5.108 1.00 0.00 C ATOM 0 H PHE A 29 -5.746 9.063 1.820 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.126 8.526 0.191 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -9.087 10.698 1.220 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.253 9.209 2.129 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.931 8.828 4.161 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.598 12.470 1.978 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.808 9.872 6.080 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.479 13.519 3.896 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.082 12.223 5.952 1.00 0.00 H new ATOM 474 N PRO A 30 -7.690 10.759 -1.126 1.00 0.00 N ATOM 475 CA PRO A 30 -7.192 11.751 -2.086 1.00 0.00 C ATOM 476 C PRO A 30 -6.554 12.954 -1.400 1.00 0.00 C ATOM 477 O PRO A 30 -7.245 13.774 -0.794 1.00 0.00 O ATOM 478 CB PRO A 30 -8.452 12.174 -2.844 1.00 0.00 C ATOM 479 CG PRO A 30 -9.371 11.008 -2.731 1.00 0.00 C ATOM 480 CD PRO A 30 -9.093 10.391 -1.389 1.00 0.00 C ATOM 0 HA PRO A 30 -6.410 11.342 -2.725 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.894 13.070 -2.408 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.229 12.403 -3.886 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.412 11.322 -2.808 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.194 10.292 -3.534 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.761 10.781 -0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.228 9.310 -1.409 1.00 0.00 H new ATOM 488 N GLY A 31 -5.233 13.055 -1.501 1.00 0.00 N ATOM 489 CA GLY A 31 -4.524 14.162 -0.886 1.00 0.00 C ATOM 490 C GLY A 31 -3.664 13.725 0.285 1.00 0.00 C ATOM 491 O GLY A 31 -3.365 14.522 1.174 1.00 0.00 O ATOM 0 H GLY A 31 -4.640 12.390 -1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.895 14.646 -1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.244 14.906 -0.545 1.00 0.00 H new ATOM 495 N SER A 32 -3.264 12.457 0.286 1.00 0.00 N ATOM 496 CA SER A 32 -2.433 11.918 1.355 1.00 0.00 C ATOM 497 C SER A 32 -1.022 11.628 0.855 1.00 0.00 C ATOM 498 O SER A 32 -0.775 11.591 -0.350 1.00 0.00 O ATOM 499 CB SER A 32 -3.060 10.643 1.923 1.00 0.00 C ATOM 500 OG SER A 32 -2.648 9.499 1.194 1.00 0.00 O ATOM 0 H SER A 32 -3.503 11.784 -0.442 1.00 0.00 H new ATOM 0 HA SER A 32 -2.370 12.666 2.145 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.778 10.531 2.970 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.147 10.725 1.893 1.00 0.00 H new ATOM 0 HG SER A 32 -2.479 8.759 1.814 1.00 0.00 H new ATOM 506 N ILE A 33 -0.099 11.421 1.788 1.00 0.00 N ATOM 507 CA ILE A 33 1.286 11.132 1.442 1.00 0.00 C ATOM 508 C ILE A 33 1.668 9.706 1.841 1.00 0.00 C ATOM 509 O ILE A 33 2.513 9.080 1.202 1.00 0.00 O ATOM 510 CB ILE A 33 2.250 12.139 2.106 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.701 11.826 1.729 1.00 0.00 C ATOM 512 CG2 ILE A 33 2.071 12.133 3.617 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.656 12.966 2.009 1.00 0.00 C ATOM 0 H ILE A 33 -0.286 11.448 2.790 1.00 0.00 H new ATOM 0 HA ILE A 33 1.375 11.227 0.360 1.00 0.00 H new ATOM 0 HB ILE A 33 2.012 13.137 1.738 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.029 10.944 2.279 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.747 11.576 0.669 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.759 12.849 4.068 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.046 12.410 3.863 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.280 11.136 4.004 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.665 12.675 1.718 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.353 13.843 1.438 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.639 13.202 3.073 1.00 0.00 H new ATOM 525 N PHE A 34 1.034 9.197 2.895 1.00 0.00 N ATOM 526 CA PHE A 34 1.299 7.841 3.370 1.00 0.00 C ATOM 527 C PHE A 34 0.021 7.007 3.367 1.00 0.00 C ATOM 528 O PHE A 34 -1.079 7.538 3.513 1.00 0.00 O ATOM 529 CB PHE A 34 1.898 7.865 4.778 1.00 0.00 C ATOM 530 CG PHE A 34 3.372 8.156 4.805 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.876 9.309 4.228 1.00 0.00 C ATOM 532 CD2 PHE A 34 4.254 7.274 5.410 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.231 9.578 4.252 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.610 7.537 5.437 1.00 0.00 C ATOM 535 CZ PHE A 34 6.100 8.692 4.857 1.00 0.00 C ATOM 0 H PHE A 34 0.333 9.703 3.436 1.00 0.00 H new ATOM 0 HA PHE A 34 2.019 7.385 2.690 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.378 8.617 5.371 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.718 6.902 5.256 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.202 10.007 3.753 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.877 6.370 5.866 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.610 10.481 3.798 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.286 6.841 5.911 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.159 8.901 4.877 1.00 0.00 H new ATOM 545 N GLY A 35 0.176 5.697 3.201 1.00 0.00 N ATOM 546 CA GLY A 35 -0.973 4.811 3.183 1.00 0.00 C ATOM 547 C GLY A 35 -0.648 3.423 3.701 1.00 0.00 C ATOM 548 O GLY A 35 0.205 3.264 4.575 1.00 0.00 O ATOM 0 H GLY A 35 1.076 5.234 3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.770 5.243 3.788 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.352 4.735 2.164 1.00 0.00 H new ATOM 552 N THR A 36 -1.329 2.417 3.161 1.00 0.00 N ATOM 553 CA THR A 36 -1.109 1.038 3.573 1.00 0.00 C ATOM 554 C THR A 36 -0.935 0.127 2.361 1.00 0.00 C ATOM 555 O THR A 36 -1.265 0.504 1.236 1.00 0.00 O ATOM 556 CB THR A 36 -2.278 0.547 4.430 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.637 1.523 5.392 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.979 -0.738 5.171 1.00 0.00 C ATOM 0 H THR A 36 -2.038 2.533 2.437 1.00 0.00 H new ATOM 0 HA THR A 36 -0.194 1.004 4.164 1.00 0.00 H new ATOM 0 HB THR A 36 -3.093 0.362 3.730 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.387 1.192 5.929 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.849 -1.030 5.759 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.745 -1.525 4.454 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.128 -0.586 5.834 1.00 0.00 H new ATOM 566 N CYS A 37 -0.412 -1.072 2.597 1.00 0.00 N ATOM 567 CA CYS A 37 -0.192 -2.035 1.524 1.00 0.00 C ATOM 568 C CYS A 37 -1.438 -2.886 1.291 1.00 0.00 C ATOM 569 O CYS A 37 -2.089 -3.325 2.239 1.00 0.00 O ATOM 570 CB CYS A 37 0.999 -2.936 1.856 1.00 0.00 C ATOM 571 SG CYS A 37 1.480 -4.059 0.505 1.00 0.00 S ATOM 0 H CYS A 37 -0.133 -1.400 3.522 1.00 0.00 H new ATOM 0 HA CYS A 37 0.023 -1.480 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.853 -2.310 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.758 -3.529 2.738 1.00 0.00 H new ATOM 576 N SER A 38 -1.761 -3.115 0.023 1.00 0.00 N ATOM 577 CA SER A 38 -2.928 -3.913 -0.337 1.00 0.00 C ATOM 578 C SER A 38 -2.561 -4.989 -1.355 1.00 0.00 C ATOM 579 O SER A 38 -1.600 -4.842 -2.109 1.00 0.00 O ATOM 580 CB SER A 38 -4.032 -3.017 -0.899 1.00 0.00 C ATOM 581 OG SER A 38 -4.747 -2.373 0.141 1.00 0.00 O ATOM 0 H SER A 38 -1.231 -2.760 -0.773 1.00 0.00 H new ATOM 0 HA SER A 38 -3.293 -4.403 0.566 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.596 -2.269 -1.561 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.718 -3.614 -1.500 1.00 0.00 H new ATOM 0 HG SER A 38 -5.446 -1.805 -0.246 1.00 0.00 H new ATOM 587 N ARG A 39 -3.332 -6.072 -1.368 1.00 0.00 N ATOM 588 CA ARG A 39 -3.090 -7.175 -2.292 1.00 0.00 C ATOM 589 C ARG A 39 -3.416 -6.768 -3.725 1.00 0.00 C ATOM 590 O ARG A 39 -4.187 -5.837 -3.958 1.00 0.00 O ATOM 591 CB ARG A 39 -3.925 -8.397 -1.897 1.00 0.00 C ATOM 592 CG ARG A 39 -4.029 -8.608 -0.394 1.00 0.00 C ATOM 593 CD ARG A 39 -5.453 -8.413 0.105 1.00 0.00 C ATOM 594 NE ARG A 39 -5.507 -7.554 1.285 1.00 0.00 N ATOM 595 CZ ARG A 39 -5.007 -7.891 2.471 1.00 0.00 C ATOM 596 NH1 ARG A 39 -4.415 -9.066 2.639 1.00 0.00 N ATOM 597 NH2 ARG A 39 -5.098 -7.050 3.493 1.00 0.00 N ATOM 0 H ARG A 39 -4.131 -6.209 -0.748 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.032 -7.432 -2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.928 -8.289 -2.310 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.488 -9.287 -2.350 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.690 -9.613 -0.143 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.365 -7.911 0.118 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.059 -7.976 -0.689 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.890 -9.383 0.342 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.954 -6.642 1.194 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.341 -9.716 1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.033 -9.319 3.550 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.551 -6.145 3.370 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.715 -7.309 4.402 1.00 0.00 H new ATOM 611 N ARG A 40 -2.824 -7.474 -4.684 1.00 0.00 N ATOM 612 CA ARG A 40 -3.051 -7.189 -6.094 1.00 0.00 C ATOM 613 C ARG A 40 -4.117 -8.116 -6.672 1.00 0.00 C ATOM 614 O ARG A 40 -3.899 -8.776 -7.687 1.00 0.00 O ATOM 615 CB ARG A 40 -1.747 -7.335 -6.882 1.00 0.00 C ATOM 616 CG ARG A 40 -1.741 -6.566 -8.194 1.00 0.00 C ATOM 617 CD ARG A 40 -0.352 -6.531 -8.813 1.00 0.00 C ATOM 618 NE ARG A 40 0.009 -7.810 -9.420 1.00 0.00 N ATOM 619 CZ ARG A 40 0.983 -7.957 -10.315 1.00 0.00 C ATOM 620 NH1 ARG A 40 1.694 -6.908 -10.712 1.00 0.00 N ATOM 621 NH2 ARG A 40 1.247 -9.156 -10.816 1.00 0.00 N ATOM 0 H ARG A 40 -2.183 -8.248 -4.508 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.405 -6.162 -6.179 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.918 -6.990 -6.264 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.573 -8.391 -7.088 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.440 -7.028 -8.891 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.090 -5.548 -8.022 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.312 -5.747 -9.569 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.380 -6.274 -8.047 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.516 -8.639 -9.142 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.495 -5.983 -10.331 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.439 -7.027 -11.398 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.704 -9.965 -10.515 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.993 -9.269 -11.502 1.00 0.00 H new ATOM 635 N ASN A 41 -5.273 -8.157 -6.016 1.00 0.00 N ATOM 636 CA ASN A 41 -6.375 -9.001 -6.464 1.00 0.00 C ATOM 637 C ASN A 41 -7.640 -8.175 -6.677 1.00 0.00 C ATOM 638 O ASN A 41 -8.549 -8.186 -5.846 1.00 0.00 O ATOM 639 CB ASN A 41 -6.642 -10.111 -5.444 1.00 0.00 C ATOM 640 CG ASN A 41 -6.822 -9.573 -4.038 1.00 0.00 C ATOM 641 OD1 ASN A 41 -6.776 -8.363 -3.813 1.00 0.00 O ATOM 642 ND2 ASN A 41 -7.027 -10.472 -3.083 1.00 0.00 N ATOM 0 H ASN A 41 -5.470 -7.616 -5.174 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.092 -9.452 -7.415 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.536 -10.662 -5.736 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.813 -10.819 -5.456 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -7.154 -10.170 -2.117 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.058 -11.465 -3.315 1.00 0.00 H new ATOM 649 N PHE A 42 -7.690 -7.458 -7.795 1.00 0.00 N ATOM 650 CA PHE A 42 -8.844 -6.626 -8.116 1.00 0.00 C ATOM 651 C PHE A 42 -9.303 -6.861 -9.551 1.00 0.00 C ATOM 652 O PHE A 42 -10.423 -7.382 -9.735 1.00 0.00 O ATOM 653 CB PHE A 42 -8.504 -5.147 -7.914 1.00 0.00 C ATOM 654 CG PHE A 42 -7.315 -4.691 -8.710 1.00 0.00 C ATOM 655 CD1 PHE A 42 -6.040 -5.135 -8.392 1.00 0.00 C ATOM 656 CD2 PHE A 42 -7.470 -3.818 -9.774 1.00 0.00 C ATOM 657 CE1 PHE A 42 -4.944 -4.716 -9.122 1.00 0.00 C ATOM 658 CE2 PHE A 42 -6.377 -3.396 -10.508 1.00 0.00 C ATOM 659 CZ PHE A 42 -5.113 -3.845 -10.181 1.00 0.00 C ATOM 660 OXT PHE A 42 -8.538 -6.525 -10.480 1.00 0.00 O ATOM 0 H PHE A 42 -6.946 -7.436 -8.493 1.00 0.00 H new ATOM 0 HA PHE A 42 -9.657 -6.901 -7.444 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.369 -4.543 -8.189 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.313 -4.968 -6.856 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -5.902 -5.816 -7.565 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -8.456 -3.463 -10.033 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.956 -5.069 -8.865 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -6.512 -2.716 -11.336 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.258 -3.516 -10.752 1.00 0.00 H new TER 670 PHE A 42