USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 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 CYS N :NH3+ -151:sc= 0.251 (180deg=0.04) USER MOD Single : A 6 GLN : amide:sc= -1.4 K(o=-1.4,f=-2.5) USER MOD Single : A 10 ASN : amide:sc= -0.4 X(o=-0.4,f=-0.09) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0.14 K(o=0.14,f=-6!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.268 -1.424 -2.749 1.00 0.00 N ATOM 2 CA CYS A 1 -8.928 -1.733 -2.273 1.00 0.00 C ATOM 3 C CYS A 1 -8.028 -2.007 -3.468 1.00 0.00 C ATOM 4 O CYS A 1 -8.524 -2.285 -4.573 1.00 0.00 O ATOM 5 CB CYS A 1 -8.979 -2.954 -1.351 1.00 0.00 C ATOM 6 SG CYS A 1 -9.711 -4.448 -2.104 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.738 -0.789 -2.073 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.208 -0.959 -3.677 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.817 -2.303 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.529 -0.889 -1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.966 -3.188 -1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.550 -2.696 -0.460 1.00 0.00 H new ATOM 13 N VAL A 2 -6.725 -1.910 -3.268 1.00 0.00 N ATOM 14 CA VAL A 2 -5.762 -2.144 -4.330 1.00 0.00 C ATOM 15 C VAL A 2 -5.007 -3.440 -4.108 1.00 0.00 C ATOM 16 O VAL A 2 -5.096 -4.050 -3.034 1.00 0.00 O ATOM 17 CB VAL A 2 -4.775 -0.961 -4.514 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.496 0.263 -5.046 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.059 -0.630 -3.216 1.00 0.00 C ATOM 0 H VAL A 2 -6.306 -1.668 -2.370 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.335 -2.228 -5.253 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.025 -1.268 -5.243 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.785 1.080 -5.167 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.948 0.029 -6.010 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.274 0.561 -4.343 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.375 0.203 -3.380 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.791 -0.355 -2.457 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.496 -1.500 -2.879 1.00 0.00 H new ATOM 29 N LEU A 3 -4.284 -3.860 -5.122 1.00 0.00 N ATOM 30 CA LEU A 3 -3.582 -5.129 -5.096 1.00 0.00 C ATOM 31 C LEU A 3 -2.068 -4.899 -4.969 1.00 0.00 C ATOM 32 O LEU A 3 -1.634 -3.751 -4.851 1.00 0.00 O ATOM 33 CB LEU A 3 -3.880 -5.928 -6.374 1.00 0.00 C ATOM 34 CG LEU A 3 -5.357 -6.047 -6.810 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.466 -6.810 -8.116 1.00 0.00 C ATOM 36 CD2 LEU A 3 -6.208 -6.716 -5.745 1.00 0.00 C ATOM 0 H LEU A 3 -4.165 -3.334 -5.988 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.928 -5.697 -4.232 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.323 -5.473 -7.193 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.486 -6.936 -6.241 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.735 -5.035 -6.953 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.514 -6.884 -8.408 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.909 -6.284 -8.892 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.053 -7.811 -7.988 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.240 -6.780 -6.091 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.827 -7.719 -5.552 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.169 -6.130 -4.827 1.00 0.00 H new ATOM 48 N ILE A 4 -1.278 -5.971 -5.009 1.00 0.00 N ATOM 49 CA ILE A 4 0.189 -5.868 -4.902 1.00 0.00 C ATOM 50 C ILE A 4 0.800 -4.951 -5.977 1.00 0.00 C ATOM 51 O ILE A 4 0.350 -4.924 -7.126 1.00 0.00 O ATOM 52 CB ILE A 4 0.898 -7.252 -4.929 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.464 -8.082 -6.151 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.665 -8.011 -3.631 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.149 -9.428 -6.254 1.00 0.00 C ATOM 0 H ILE A 4 -1.623 -6.925 -5.115 1.00 0.00 H new ATOM 0 HA ILE A 4 0.365 -5.417 -3.925 1.00 0.00 H new ATOM 0 HB ILE A 4 1.969 -7.074 -5.021 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.614 -8.237 -6.108 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.669 -7.511 -7.057 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.172 -8.975 -3.677 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.060 -7.433 -2.796 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.404 -8.170 -3.489 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.790 -9.952 -7.140 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.227 -9.283 -6.330 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.924 -10.020 -5.367 1.00 0.00 H new ATOM 67 N GLY A 5 1.765 -4.152 -5.566 1.00 0.00 N ATOM 68 CA GLY A 5 2.467 -3.244 -6.458 1.00 0.00 C ATOM 69 C GLY A 5 1.751 -1.930 -6.631 1.00 0.00 C ATOM 70 O GLY A 5 2.355 -0.924 -7.024 1.00 0.00 O ATOM 0 H GLY A 5 2.087 -4.113 -4.599 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.468 -3.059 -6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.587 -3.719 -7.432 1.00 0.00 H new ATOM 74 N GLN A 6 0.484 -1.929 -6.331 1.00 0.00 N ATOM 75 CA GLN A 6 -0.333 -0.763 -6.458 1.00 0.00 C ATOM 76 C GLN A 6 -0.129 0.142 -5.261 1.00 0.00 C ATOM 77 O GLN A 6 0.236 -0.311 -4.168 1.00 0.00 O ATOM 78 CB GLN A 6 -1.793 -1.161 -6.629 1.00 0.00 C ATOM 79 CG GLN A 6 -2.038 -1.972 -7.896 1.00 0.00 C ATOM 80 CD GLN A 6 -3.474 -2.417 -8.072 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.416 -1.759 -7.627 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.659 -3.531 -8.715 1.00 0.00 N ATOM 0 H GLN A 6 -0.014 -2.750 -5.987 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.040 -0.206 -7.348 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.110 -1.743 -5.763 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.410 -0.263 -6.653 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.744 -1.375 -8.760 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.394 -2.852 -7.883 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.859 -4.053 -9.071 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.605 -3.883 -8.863 1.00 0.00 H new ATOM 91 N ARG A 7 -0.363 1.398 -5.486 1.00 0.00 N ATOM 92 CA ARG A 7 -0.114 2.444 -4.533 1.00 0.00 C ATOM 93 C ARG A 7 -1.322 2.587 -3.629 1.00 0.00 C ATOM 94 O ARG A 7 -2.453 2.694 -4.103 1.00 0.00 O ATOM 95 CB ARG A 7 0.196 3.740 -5.330 1.00 0.00 C ATOM 96 CG ARG A 7 0.637 4.976 -4.538 1.00 0.00 C ATOM 97 CD ARG A 7 -0.510 5.711 -3.861 1.00 0.00 C ATOM 98 NE ARG A 7 -0.041 6.944 -3.234 1.00 0.00 N ATOM 99 CZ ARG A 7 -0.798 7.851 -2.616 1.00 0.00 C ATOM 100 NH1 ARG A 7 -2.110 7.671 -2.512 1.00 0.00 N ATOM 101 NH2 ARG A 7 -0.235 8.947 -2.109 1.00 0.00 N ATOM 0 H ARG A 7 -0.746 1.739 -6.368 1.00 0.00 H new ATOM 0 HA ARG A 7 0.739 2.222 -3.891 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.977 3.509 -6.054 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.696 4.006 -5.897 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.359 4.672 -3.780 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.150 5.663 -5.211 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.282 5.942 -4.595 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.967 5.067 -3.109 1.00 0.00 H new ATOM 0 HE ARG A 7 0.961 7.129 -3.273 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.543 6.836 -2.906 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.684 8.368 -2.038 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.771 9.090 -2.194 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.810 9.643 -1.635 1.00 0.00 H new ATOM 115 N CYS A 8 -1.090 2.600 -2.353 1.00 0.00 N ATOM 116 CA CYS A 8 -2.158 2.661 -1.397 1.00 0.00 C ATOM 117 C CYS A 8 -1.891 3.753 -0.382 1.00 0.00 C ATOM 118 O CYS A 8 -0.789 4.329 -0.344 1.00 0.00 O ATOM 119 CB CYS A 8 -2.277 1.318 -0.686 1.00 0.00 C ATOM 120 SG CYS A 8 -0.785 0.831 0.221 1.00 0.00 S ATOM 0 H CYS A 8 -0.157 2.569 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.089 2.885 -1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.115 1.359 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.510 0.548 -1.422 1.00 0.00 H new ATOM 125 N ASP A 9 -2.879 4.037 0.431 1.00 0.00 N ATOM 126 CA ASP A 9 -2.767 5.011 1.494 1.00 0.00 C ATOM 127 C ASP A 9 -3.637 4.548 2.623 1.00 0.00 C ATOM 128 O ASP A 9 -4.811 4.289 2.440 1.00 0.00 O ATOM 129 CB ASP A 9 -3.214 6.398 1.045 1.00 0.00 C ATOM 130 CG ASP A 9 -2.926 7.441 2.093 1.00 0.00 C ATOM 131 OD1 ASP A 9 -1.754 7.845 2.247 1.00 0.00 O ATOM 132 OD2 ASP A 9 -3.849 7.900 2.760 1.00 0.00 O ATOM 0 H ASP A 9 -3.796 3.594 0.374 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.723 5.091 1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.705 6.663 0.118 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.282 6.384 0.829 1.00 0.00 H new ATOM 137 N ASN A 10 -3.050 4.417 3.773 1.00 0.00 N ATOM 138 CA ASN A 10 -3.734 3.880 4.943 1.00 0.00 C ATOM 139 C ASN A 10 -4.752 4.857 5.484 1.00 0.00 C ATOM 140 O ASN A 10 -5.838 4.461 5.923 1.00 0.00 O ATOM 141 CB ASN A 10 -2.722 3.542 6.041 1.00 0.00 C ATOM 142 CG ASN A 10 -1.691 2.511 5.619 1.00 0.00 C ATOM 143 OD1 ASN A 10 -0.656 2.852 5.041 1.00 0.00 O ATOM 144 ND2 ASN A 10 -1.945 1.263 5.915 1.00 0.00 N ATOM 0 H ASN A 10 -2.078 4.677 3.943 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.255 2.974 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.208 4.454 6.344 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.257 3.172 6.916 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.276 0.534 5.667 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.812 1.019 6.394 1.00 0.00 H new ATOM 151 N ASP A 11 -4.419 6.128 5.406 1.00 0.00 N ATOM 152 CA ASP A 11 -5.240 7.184 5.981 1.00 0.00 C ATOM 153 C ASP A 11 -6.464 7.478 5.139 1.00 0.00 C ATOM 154 O ASP A 11 -7.601 7.394 5.616 1.00 0.00 O ATOM 155 CB ASP A 11 -4.435 8.484 6.145 1.00 0.00 C ATOM 156 CG ASP A 11 -3.280 8.384 7.113 1.00 0.00 C ATOM 157 OD1 ASP A 11 -3.478 8.616 8.325 1.00 0.00 O ATOM 158 OD2 ASP A 11 -2.144 8.107 6.674 1.00 0.00 O ATOM 0 H ASP A 11 -3.574 6.463 4.944 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.563 6.821 6.957 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.051 8.785 5.170 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.107 9.274 6.481 1.00 0.00 H new ATOM 163 N ARG A 12 -6.236 7.807 3.902 1.00 0.00 N ATOM 164 CA ARG A 12 -7.282 8.254 2.994 1.00 0.00 C ATOM 165 C ARG A 12 -7.857 7.126 2.176 1.00 0.00 C ATOM 166 O ARG A 12 -8.980 7.212 1.675 1.00 0.00 O ATOM 167 CB ARG A 12 -6.708 9.314 2.075 1.00 0.00 C ATOM 168 CG ARG A 12 -6.273 10.568 2.800 1.00 0.00 C ATOM 169 CD ARG A 12 -5.281 11.356 1.983 1.00 0.00 C ATOM 170 NE ARG A 12 -4.012 10.621 1.833 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.892 11.108 1.284 1.00 0.00 C ATOM 172 NH1 ARG A 12 -2.861 12.342 0.790 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.803 10.357 1.243 1.00 0.00 N ATOM 0 H ARG A 12 -5.309 7.776 3.477 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.098 8.660 3.592 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.854 8.897 1.541 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.455 9.577 1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.144 11.187 3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.828 10.301 3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.701 11.566 0.999 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.093 12.317 2.462 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.985 9.661 2.176 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.696 12.927 0.827 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.003 12.703 0.374 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.820 9.413 1.628 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.947 10.722 0.826 1.00 0.00 H new ATOM 187 N GLY A 13 -7.104 6.073 2.060 1.00 0.00 N ATOM 188 CA GLY A 13 -7.497 4.975 1.238 1.00 0.00 C ATOM 189 C GLY A 13 -6.878 5.124 -0.130 1.00 0.00 C ATOM 190 O GLY A 13 -6.404 6.214 -0.470 1.00 0.00 O ATOM 0 H GLY A 13 -6.207 5.954 2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.181 4.036 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.583 4.939 1.155 1.00 0.00 H new ATOM 194 N PRO A 14 -6.834 4.079 -0.934 1.00 0.00 N ATOM 195 CA PRO A 14 -7.332 2.767 -0.565 1.00 0.00 C ATOM 196 C PRO A 14 -6.234 1.937 0.091 1.00 0.00 C ATOM 197 O PRO A 14 -5.059 2.299 0.043 1.00 0.00 O ATOM 198 CB PRO A 14 -7.693 2.171 -1.921 1.00 0.00 C ATOM 199 CG PRO A 14 -6.724 2.781 -2.885 1.00 0.00 C ATOM 200 CD PRO A 14 -6.273 4.089 -2.296 1.00 0.00 C ATOM 0 HA PRO A 14 -8.157 2.798 0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.607 1.084 -1.910 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.722 2.406 -2.194 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.874 2.118 -3.047 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.195 2.938 -3.856 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.186 4.165 -2.279 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.643 4.936 -2.874 1.00 0.00 H new ATOM 208 N ARG A 15 -6.613 0.863 0.723 1.00 0.00 N ATOM 209 CA ARG A 15 -5.648 -0.035 1.307 1.00 0.00 C ATOM 210 C ARG A 15 -5.573 -1.292 0.473 1.00 0.00 C ATOM 211 O ARG A 15 -6.304 -1.428 -0.525 1.00 0.00 O ATOM 212 CB ARG A 15 -5.983 -0.391 2.757 1.00 0.00 C ATOM 213 CG ARG A 15 -6.099 0.796 3.689 1.00 0.00 C ATOM 214 CD ARG A 15 -6.203 0.348 5.137 1.00 0.00 C ATOM 215 NE ARG A 15 -7.341 -0.552 5.397 1.00 0.00 N ATOM 216 CZ ARG A 15 -7.497 -1.268 6.527 1.00 0.00 C ATOM 217 NH1 ARG A 15 -6.566 -1.238 7.481 1.00 0.00 N ATOM 218 NH2 ARG A 15 -8.580 -2.011 6.695 1.00 0.00 N ATOM 0 H ARG A 15 -7.586 0.584 0.849 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.684 0.473 1.318 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.923 -0.942 2.774 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.214 -1.062 3.139 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.231 1.444 3.567 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.976 1.386 3.424 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.279 -0.157 5.419 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.293 1.227 5.775 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.056 -0.638 4.675 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.728 -0.670 7.358 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.692 -1.783 8.334 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.296 -2.041 5.969 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.699 -2.553 7.551 1.00 0.00 H new ATOM 232 N CYS A 16 -4.735 -2.194 0.869 1.00 0.00 N ATOM 233 CA CYS A 16 -4.534 -3.442 0.167 1.00 0.00 C ATOM 234 C CYS A 16 -5.716 -4.356 0.391 1.00 0.00 C ATOM 235 O CYS A 16 -6.297 -4.381 1.496 1.00 0.00 O ATOM 236 CB CYS A 16 -3.294 -4.101 0.733 1.00 0.00 C ATOM 237 SG CYS A 16 -1.893 -2.974 0.823 1.00 0.00 S ATOM 0 H CYS A 16 -4.156 -2.093 1.703 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.426 -3.254 -0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.513 -4.483 1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.027 -4.958 0.114 1.00 0.00 H new ATOM 242 N CYS A 17 -6.117 -5.065 -0.645 1.00 0.00 N ATOM 243 CA CYS A 17 -7.146 -6.075 -0.493 1.00 0.00 C ATOM 244 C CYS A 17 -6.562 -7.198 0.355 1.00 0.00 C ATOM 245 O CYS A 17 -5.338 -7.349 0.413 1.00 0.00 O ATOM 246 CB CYS A 17 -7.573 -6.618 -1.854 1.00 0.00 C ATOM 247 SG CYS A 17 -8.148 -5.351 -3.033 1.00 0.00 S ATOM 0 H CYS A 17 -5.751 -4.963 -1.592 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.027 -5.646 -0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.732 -7.152 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.371 -7.346 -1.706 1.00 0.00 H new ATOM 252 N SER A 18 -7.410 -7.945 1.030 1.00 0.00 N ATOM 253 CA SER A 18 -6.959 -9.019 1.892 1.00 0.00 C ATOM 254 C SER A 18 -6.196 -10.063 1.069 1.00 0.00 C ATOM 255 O SER A 18 -6.768 -10.709 0.170 1.00 0.00 O ATOM 256 CB SER A 18 -8.153 -9.649 2.619 1.00 0.00 C ATOM 257 OG SER A 18 -7.748 -10.630 3.563 1.00 0.00 O ATOM 0 H SER A 18 -8.423 -7.827 0.998 1.00 0.00 H new ATOM 0 HA SER A 18 -6.281 -8.617 2.645 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.719 -8.869 3.128 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.822 -10.104 1.889 1.00 0.00 H new ATOM 0 HG SER A 18 -8.538 -11.005 4.005 1.00 0.00 H new ATOM 263 N GLY A 19 -4.909 -10.173 1.335 1.00 0.00 N ATOM 264 CA GLY A 19 -4.071 -11.089 0.615 1.00 0.00 C ATOM 265 C GLY A 19 -3.232 -10.378 -0.428 1.00 0.00 C ATOM 266 O GLY A 19 -2.649 -11.012 -1.307 1.00 0.00 O ATOM 0 H GLY A 19 -4.426 -9.631 2.052 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.418 -11.611 1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.689 -11.845 0.131 1.00 0.00 H new ATOM 270 N GLN A 20 -3.156 -9.063 -0.336 1.00 0.00 N ATOM 271 CA GLN A 20 -2.404 -8.270 -1.306 1.00 0.00 C ATOM 272 C GLN A 20 -1.236 -7.536 -0.674 1.00 0.00 C ATOM 273 O GLN A 20 -0.833 -6.473 -1.142 1.00 0.00 O ATOM 274 CB GLN A 20 -3.319 -7.281 -2.021 1.00 0.00 C ATOM 275 CG GLN A 20 -4.371 -7.934 -2.888 1.00 0.00 C ATOM 276 CD GLN A 20 -3.784 -8.753 -4.018 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.697 -8.465 -4.519 1.00 0.00 O ATOM 278 NE2 GLN A 20 -4.489 -9.759 -4.430 1.00 0.00 N ATOM 0 H GLN A 20 -3.604 -8.516 0.399 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.994 -8.971 -2.033 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.813 -6.655 -1.277 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.711 -6.621 -2.640 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.997 -8.577 -2.268 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.020 -7.163 -3.305 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.386 -9.967 -3.991 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.147 -10.342 -5.194 1.00 0.00 H new ATOM 287 N GLY A 21 -0.696 -8.087 0.374 1.00 0.00 N ATOM 288 CA GLY A 21 0.431 -7.464 1.002 1.00 0.00 C ATOM 289 C GLY A 21 0.010 -6.438 2.003 1.00 0.00 C ATOM 290 O GLY A 21 -1.156 -6.414 2.438 1.00 0.00 O ATOM 0 H GLY A 21 -1.013 -8.955 0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.039 -8.223 1.493 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.058 -6.996 0.243 1.00 0.00 H new ATOM 294 N ASN A 22 0.924 -5.599 2.366 1.00 0.00 N ATOM 295 CA ASN A 22 0.671 -4.542 3.308 1.00 0.00 C ATOM 296 C ASN A 22 1.182 -3.282 2.721 1.00 0.00 C ATOM 297 O ASN A 22 2.098 -3.321 1.885 1.00 0.00 O ATOM 298 CB ASN A 22 1.380 -4.788 4.656 1.00 0.00 C ATOM 299 CG ASN A 22 0.875 -6.006 5.393 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.102 -5.931 6.131 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.558 -7.111 5.256 1.00 0.00 N ATOM 0 H ASN A 22 1.882 -5.623 2.016 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.401 -4.494 3.502 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.450 -4.899 4.479 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.251 -3.911 5.290 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.284 -7.947 5.772 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.365 -7.138 4.633 1.00 0.00 H new ATOM 308 N CYS A 23 0.583 -2.177 3.105 1.00 0.00 N ATOM 309 CA CYS A 23 1.025 -0.881 2.663 1.00 0.00 C ATOM 310 C CYS A 23 2.381 -0.563 3.223 1.00 0.00 C ATOM 311 O CYS A 23 2.525 -0.179 4.396 1.00 0.00 O ATOM 312 CB CYS A 23 0.028 0.224 3.028 1.00 0.00 C ATOM 313 SG CYS A 23 -1.483 0.232 2.032 1.00 0.00 S ATOM 0 H CYS A 23 -0.222 -2.155 3.731 1.00 0.00 H new ATOM 0 HA CYS A 23 1.090 -0.919 1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.245 0.117 4.078 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.522 1.190 2.924 1.00 0.00 H new ATOM 318 N VAL A 24 3.373 -0.786 2.425 1.00 0.00 N ATOM 319 CA VAL A 24 4.700 -0.450 2.769 1.00 0.00 C ATOM 320 C VAL A 24 4.974 0.946 2.223 1.00 0.00 C ATOM 321 O VAL A 24 4.946 1.178 1.002 1.00 0.00 O ATOM 322 CB VAL A 24 5.739 -1.523 2.292 1.00 0.00 C ATOM 323 CG1 VAL A 24 5.486 -2.840 3.008 1.00 0.00 C ATOM 324 CG2 VAL A 24 5.703 -1.743 0.784 1.00 0.00 C ATOM 0 H VAL A 24 3.275 -1.213 1.504 1.00 0.00 H new ATOM 0 HA VAL A 24 4.817 -0.442 3.853 1.00 0.00 H new ATOM 0 HB VAL A 24 6.730 -1.144 2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.211 -3.582 2.673 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.587 -2.695 4.084 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.479 -3.189 2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.442 -2.495 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.711 -2.084 0.490 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.931 -0.807 0.274 1.00 0.00 H new ATOM 334 N PRO A 25 5.135 1.918 3.115 1.00 0.00 N ATOM 335 CA PRO A 25 5.271 3.298 2.726 1.00 0.00 C ATOM 336 C PRO A 25 6.618 3.608 2.109 1.00 0.00 C ATOM 337 O PRO A 25 7.664 3.087 2.534 1.00 0.00 O ATOM 338 CB PRO A 25 5.063 4.072 4.021 1.00 0.00 C ATOM 339 CG PRO A 25 5.477 3.136 5.095 1.00 0.00 C ATOM 340 CD PRO A 25 5.208 1.749 4.581 1.00 0.00 C ATOM 0 HA PRO A 25 4.554 3.565 1.950 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.662 4.983 4.038 1.00 0.00 H new ATOM 0 HB3 PRO A 25 4.022 4.373 4.139 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.533 3.263 5.334 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.918 3.325 6.011 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.002 1.058 4.864 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.278 1.348 4.983 1.00 0.00 H new ATOM 348 N LEU A 26 6.577 4.433 1.116 1.00 0.00 N ATOM 349 CA LEU A 26 7.727 4.869 0.392 1.00 0.00 C ATOM 350 C LEU A 26 7.572 6.347 0.167 1.00 0.00 C ATOM 351 O LEU A 26 6.633 6.778 -0.519 1.00 0.00 O ATOM 352 CB LEU A 26 7.858 4.115 -0.935 1.00 0.00 C ATOM 353 CG LEU A 26 8.171 2.623 -0.821 1.00 0.00 C ATOM 354 CD1 LEU A 26 8.035 1.946 -2.167 1.00 0.00 C ATOM 355 CD2 LEU A 26 9.580 2.412 -0.279 1.00 0.00 C ATOM 0 H LEU A 26 5.707 4.839 0.772 1.00 0.00 H new ATOM 0 HA LEU A 26 8.638 4.664 0.955 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.928 4.231 -1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.643 4.588 -1.525 1.00 0.00 H new ATOM 0 HG LEU A 26 7.455 2.180 -0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.262 0.885 -2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.015 2.066 -2.533 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.730 2.399 -2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.785 1.344 -0.205 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.302 2.874 -0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.662 2.867 0.708 1.00 0.00 H new ATOM 367 N PRO A 27 8.489 7.140 0.723 1.00 0.00 N ATOM 368 CA PRO A 27 8.406 8.622 0.758 1.00 0.00 C ATOM 369 C PRO A 27 8.647 9.292 -0.601 1.00 0.00 C ATOM 370 O PRO A 27 9.465 10.213 -0.734 1.00 0.00 O ATOM 371 CB PRO A 27 9.509 8.994 1.746 1.00 0.00 C ATOM 372 CG PRO A 27 10.506 7.898 1.619 1.00 0.00 C ATOM 373 CD PRO A 27 9.723 6.651 1.364 1.00 0.00 C ATOM 0 HA PRO A 27 7.408 8.961 1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 27 9.949 9.961 1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 27 9.124 9.065 2.763 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.200 8.096 0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 27 11.101 7.805 2.528 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.266 5.963 0.716 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.509 6.116 2.289 1.00 0.00 H new ATOM 381 N PHE A 28 7.939 8.827 -1.583 1.00 0.00 N ATOM 382 CA PHE A 28 8.016 9.326 -2.926 1.00 0.00 C ATOM 383 C PHE A 28 6.622 9.276 -3.508 1.00 0.00 C ATOM 384 O PHE A 28 6.037 10.298 -3.866 1.00 0.00 O ATOM 385 CB PHE A 28 8.948 8.447 -3.788 1.00 0.00 C ATOM 386 CG PHE A 28 10.333 8.251 -3.229 1.00 0.00 C ATOM 387 CD1 PHE A 28 11.316 9.205 -3.418 1.00 0.00 C ATOM 388 CD2 PHE A 28 10.638 7.113 -2.499 1.00 0.00 C ATOM 389 CE1 PHE A 28 12.578 9.026 -2.891 1.00 0.00 C ATOM 390 CE2 PHE A 28 11.894 6.930 -1.968 1.00 0.00 C ATOM 391 CZ PHE A 28 12.866 7.886 -2.164 1.00 0.00 C ATOM 0 H PHE A 28 7.270 8.066 -1.471 1.00 0.00 H new ATOM 0 HA PHE A 28 8.414 10.341 -2.918 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.483 7.470 -3.918 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.032 8.895 -4.778 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.094 10.098 -3.983 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.880 6.360 -2.345 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.340 9.775 -3.046 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.117 6.039 -1.399 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.853 7.745 -1.750 1.00 0.00 H new ATOM 401 N LEU A 29 6.084 8.077 -3.565 1.00 0.00 N ATOM 402 CA LEU A 29 4.769 7.853 -4.131 1.00 0.00 C ATOM 403 C LEU A 29 3.731 7.554 -3.057 1.00 0.00 C ATOM 404 O LEU A 29 2.580 7.317 -3.360 1.00 0.00 O ATOM 405 CB LEU A 29 4.777 6.727 -5.204 1.00 0.00 C ATOM 406 CG LEU A 29 5.024 5.262 -4.751 1.00 0.00 C ATOM 407 CD1 LEU A 29 4.837 4.323 -5.927 1.00 0.00 C ATOM 408 CD2 LEU A 29 6.416 5.063 -4.161 1.00 0.00 C ATOM 0 H LEU A 29 6.542 7.233 -3.222 1.00 0.00 H new ATOM 0 HA LEU A 29 4.488 8.784 -4.624 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.817 6.755 -5.719 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.541 6.978 -5.940 1.00 0.00 H new ATOM 0 HG LEU A 29 4.299 5.039 -3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.011 3.297 -5.604 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.820 4.416 -6.309 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.545 4.581 -6.715 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.538 4.023 -3.860 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.168 5.315 -4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.538 5.709 -3.292 1.00 0.00 H new ATOM 420 N GLY A 30 4.137 7.542 -1.816 1.00 0.00 N ATOM 421 CA GLY A 30 3.211 7.263 -0.749 1.00 0.00 C ATOM 422 C GLY A 30 3.466 5.921 -0.128 1.00 0.00 C ATOM 423 O GLY A 30 4.058 5.818 0.952 1.00 0.00 O ATOM 0 H GLY A 30 5.096 7.721 -1.519 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.291 8.038 0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.192 7.298 -1.134 1.00 0.00 H new ATOM 427 N GLY A 31 3.053 4.901 -0.807 1.00 0.00 N ATOM 428 CA GLY A 31 3.237 3.570 -0.332 1.00 0.00 C ATOM 429 C GLY A 31 2.613 2.605 -1.272 1.00 0.00 C ATOM 430 O GLY A 31 1.757 2.998 -2.073 1.00 0.00 O ATOM 0 H GLY A 31 2.578 4.968 -1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.301 3.355 -0.230 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.794 3.464 0.658 1.00 0.00 H new ATOM 434 N VAL A 32 3.033 1.372 -1.211 1.00 0.00 N ATOM 435 CA VAL A 32 2.509 0.336 -2.097 1.00 0.00 C ATOM 436 C VAL A 32 2.180 -0.915 -1.319 1.00 0.00 C ATOM 437 O VAL A 32 2.694 -1.131 -0.221 1.00 0.00 O ATOM 438 CB VAL A 32 3.499 -0.038 -3.254 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.738 1.130 -4.185 1.00 0.00 C ATOM 440 CG2 VAL A 32 4.824 -0.575 -2.724 1.00 0.00 C ATOM 0 H VAL A 32 3.743 1.045 -0.555 1.00 0.00 H new ATOM 0 HA VAL A 32 1.608 0.754 -2.545 1.00 0.00 H new ATOM 0 HB VAL A 32 3.020 -0.835 -3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.429 0.831 -4.973 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.792 1.440 -4.630 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.165 1.961 -3.624 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.478 -0.821 -3.561 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.301 0.182 -2.101 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.642 -1.471 -2.130 1.00 0.00 H new ATOM 450 N CYS A 33 1.312 -1.704 -1.870 1.00 0.00 N ATOM 451 CA CYS A 33 0.949 -2.969 -1.289 1.00 0.00 C ATOM 452 C CYS A 33 1.949 -4.018 -1.689 1.00 0.00 C ATOM 453 O CYS A 33 2.006 -4.415 -2.849 1.00 0.00 O ATOM 454 CB CYS A 33 -0.444 -3.370 -1.738 1.00 0.00 C ATOM 455 SG CYS A 33 -1.737 -2.304 -1.076 1.00 0.00 S ATOM 0 H CYS A 33 0.829 -1.491 -2.743 1.00 0.00 H new ATOM 0 HA CYS A 33 0.950 -2.876 -0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.488 -3.350 -2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.636 -4.398 -1.430 1.00 0.00 H new ATOM 460 N ALA A 34 2.757 -4.446 -0.755 1.00 0.00 N ATOM 461 CA ALA A 34 3.761 -5.421 -1.042 1.00 0.00 C ATOM 462 C ALA A 34 3.879 -6.379 0.107 1.00 0.00 C ATOM 463 O ALA A 34 3.494 -6.048 1.239 1.00 0.00 O ATOM 464 CB ALA A 34 5.097 -4.747 -1.315 1.00 0.00 C ATOM 0 H ALA A 34 2.734 -4.129 0.214 1.00 0.00 H new ATOM 0 HA ALA A 34 3.472 -5.974 -1.936 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.850 -5.505 -1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.999 -4.078 -2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.401 -4.174 -0.439 1.00 0.00 H new ATOM 470 N VAL A 35 4.350 -7.557 -0.176 1.00 0.00 N ATOM 471 CA VAL A 35 4.572 -8.558 0.828 1.00 0.00 C ATOM 472 C VAL A 35 6.020 -8.469 1.278 1.00 0.00 C ATOM 473 O VAL A 35 6.922 -8.912 0.530 1.00 0.00 O ATOM 474 CB VAL A 35 4.264 -9.989 0.314 1.00 0.00 C ATOM 475 CG1 VAL A 35 4.454 -11.006 1.431 1.00 0.00 C ATOM 476 CG2 VAL A 35 2.851 -10.077 -0.249 1.00 0.00 C ATOM 477 OXT VAL A 35 6.279 -7.916 2.367 1.00 0.00 O ATOM 0 H VAL A 35 4.594 -7.855 -1.121 1.00 0.00 H new ATOM 0 HA VAL A 35 3.893 -8.370 1.660 1.00 0.00 H new ATOM 0 HB VAL A 35 4.963 -10.217 -0.491 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.234 -12.005 1.055 1.00 0.00 H new ATOM 0 HG12 VAL A 35 5.484 -10.970 1.784 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.780 -10.772 2.255 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.662 -11.091 -0.602 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.132 -9.825 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.746 -9.378 -1.079 1.00 0.00 H new TER 487 VAL A 35