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= 0.171 (180deg=0.022) USER MOD Single : A 6 GLN : amide:sc= 0.96 K(o=0.96,f=-7.4!) USER MOD Single : A 10 ASN : amide:sc= -0.0792 K(o=-0.079,f=-3.1!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0.09 K(o=0.09,f=-4.7!) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.019 -1.441 -3.186 1.00 0.00 N ATOM 2 CA CYS A 1 -8.735 -1.821 -2.626 1.00 0.00 C ATOM 3 C CYS A 1 -7.741 -2.061 -3.748 1.00 0.00 C ATOM 4 O CYS A 1 -8.138 -2.313 -4.895 1.00 0.00 O ATOM 5 CB CYS A 1 -8.893 -3.082 -1.771 1.00 0.00 C ATOM 6 SG CYS A 1 -9.549 -4.538 -2.668 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.524 -0.829 -2.514 1.00 0.00 H new ATOM 0 H2 CYS A 1 -9.870 -0.927 -4.078 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.584 -2.295 -3.368 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.363 -1.016 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.923 -3.341 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.557 -2.857 -0.936 1.00 0.00 H new ATOM 13 N VAL A 2 -6.462 -1.976 -3.436 1.00 0.00 N ATOM 14 CA VAL A 2 -5.418 -2.162 -4.422 1.00 0.00 C ATOM 15 C VAL A 2 -4.656 -3.457 -4.168 1.00 0.00 C ATOM 16 O VAL A 2 -4.767 -4.066 -3.097 1.00 0.00 O ATOM 17 CB VAL A 2 -4.436 -0.961 -4.472 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.161 0.320 -4.841 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.689 -0.792 -3.166 1.00 0.00 C ATOM 0 H VAL A 2 -6.120 -1.777 -2.496 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.908 -2.224 -5.393 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.702 -1.178 -5.248 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.450 1.146 -4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.624 0.207 -5.821 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.931 0.529 -4.098 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.012 0.059 -3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.401 -0.618 -2.359 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.115 -1.695 -2.956 1.00 0.00 H new ATOM 29 N LEU A 3 -3.914 -3.880 -5.153 1.00 0.00 N ATOM 30 CA LEU A 3 -3.163 -5.105 -5.080 1.00 0.00 C ATOM 31 C LEU A 3 -1.693 -4.794 -4.818 1.00 0.00 C ATOM 32 O LEU A 3 -1.318 -3.619 -4.698 1.00 0.00 O ATOM 33 CB LEU A 3 -3.292 -5.894 -6.389 1.00 0.00 C ATOM 34 CG LEU A 3 -4.714 -6.144 -6.921 1.00 0.00 C ATOM 35 CD1 LEU A 3 -4.666 -6.857 -8.258 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.546 -6.939 -5.931 1.00 0.00 C ATOM 0 H LEU A 3 -3.812 -3.381 -6.037 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.562 -5.708 -4.264 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.731 -5.365 -7.159 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.808 -6.861 -6.250 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.190 -5.173 -7.056 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.681 -7.025 -8.618 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.123 -6.245 -8.978 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.159 -7.815 -8.141 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.544 -7.097 -6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.072 -7.903 -5.749 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.620 -6.388 -4.993 1.00 0.00 H new ATOM 48 N ILE A 4 -0.867 -5.824 -4.740 1.00 0.00 N ATOM 49 CA ILE A 4 0.566 -5.647 -4.526 1.00 0.00 C ATOM 50 C ILE A 4 1.220 -4.810 -5.636 1.00 0.00 C ATOM 51 O ILE A 4 0.953 -5.008 -6.828 1.00 0.00 O ATOM 52 CB ILE A 4 1.323 -6.995 -4.362 1.00 0.00 C ATOM 53 CG1 ILE A 4 1.050 -7.941 -5.545 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.969 -7.651 -3.039 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.821 -9.244 -5.483 1.00 0.00 C ATOM 0 H ILE A 4 -1.163 -6.797 -4.822 1.00 0.00 H new ATOM 0 HA ILE A 4 0.651 -5.101 -3.586 1.00 0.00 H new ATOM 0 HB ILE A 4 2.392 -6.781 -4.359 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.017 -8.163 -5.581 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.300 -7.427 -6.473 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.509 -8.593 -2.944 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.247 -6.989 -2.219 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.103 -7.843 -3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.574 -9.855 -6.351 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.891 -9.034 -5.480 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.554 -9.782 -4.573 1.00 0.00 H new ATOM 67 N GLY A 5 2.026 -3.853 -5.227 1.00 0.00 N ATOM 68 CA GLY A 5 2.742 -2.998 -6.151 1.00 0.00 C ATOM 69 C GLY A 5 1.981 -1.743 -6.503 1.00 0.00 C ATOM 70 O GLY A 5 2.528 -0.833 -7.125 1.00 0.00 O ATOM 0 H GLY A 5 2.204 -3.646 -4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.702 -2.724 -5.714 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.954 -3.555 -7.063 1.00 0.00 H new ATOM 74 N GLN A 6 0.735 -1.687 -6.117 1.00 0.00 N ATOM 75 CA GLN A 6 -0.092 -0.546 -6.414 1.00 0.00 C ATOM 76 C GLN A 6 -0.074 0.421 -5.241 1.00 0.00 C ATOM 77 O GLN A 6 0.207 0.026 -4.100 1.00 0.00 O ATOM 78 CB GLN A 6 -1.505 -0.997 -6.740 1.00 0.00 C ATOM 79 CG GLN A 6 -1.573 -1.967 -7.912 1.00 0.00 C ATOM 80 CD GLN A 6 -2.986 -2.337 -8.290 1.00 0.00 C ATOM 81 OE1 GLN A 6 -3.890 -2.340 -7.460 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.195 -2.659 -9.530 1.00 0.00 N ATOM 0 H GLN A 6 0.266 -2.425 -5.591 1.00 0.00 H new ATOM 0 HA GLN A 6 0.302 -0.027 -7.288 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.940 -1.471 -5.860 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.115 -0.122 -6.966 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.077 -1.522 -8.774 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.021 -2.873 -7.659 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.423 -2.647 -10.197 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.131 -2.924 -9.837 1.00 0.00 H new ATOM 91 N ARG A 7 -0.383 1.667 -5.526 1.00 0.00 N ATOM 92 CA ARG A 7 -0.285 2.741 -4.560 1.00 0.00 C ATOM 93 C ARG A 7 -1.562 2.828 -3.732 1.00 0.00 C ATOM 94 O ARG A 7 -2.670 2.980 -4.274 1.00 0.00 O ATOM 95 CB ARG A 7 -0.013 4.070 -5.320 1.00 0.00 C ATOM 96 CG ARG A 7 0.452 5.277 -4.477 1.00 0.00 C ATOM 97 CD ARG A 7 -0.620 5.865 -3.567 1.00 0.00 C ATOM 98 NE ARG A 7 -1.774 6.385 -4.312 1.00 0.00 N ATOM 99 CZ ARG A 7 -2.726 7.174 -3.788 1.00 0.00 C ATOM 100 NH1 ARG A 7 -2.647 7.565 -2.518 1.00 0.00 N ATOM 101 NH2 ARG A 7 -3.737 7.594 -4.539 1.00 0.00 N ATOM 0 H ARG A 7 -0.713 1.967 -6.444 1.00 0.00 H new ATOM 0 HA ARG A 7 0.537 2.550 -3.870 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.743 3.877 -6.081 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.926 4.354 -5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.301 4.971 -3.866 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.808 6.058 -5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.959 5.099 -2.869 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.185 6.668 -2.972 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.858 6.129 -5.296 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.862 7.265 -1.940 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.372 8.164 -2.123 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.793 7.318 -5.519 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.457 8.193 -4.136 1.00 0.00 H new ATOM 115 N CYS A 8 -1.387 2.757 -2.443 1.00 0.00 N ATOM 116 CA CYS A 8 -2.461 2.835 -1.489 1.00 0.00 C ATOM 117 C CYS A 8 -2.229 4.004 -0.536 1.00 0.00 C ATOM 118 O CYS A 8 -1.128 4.572 -0.493 1.00 0.00 O ATOM 119 CB CYS A 8 -2.526 1.533 -0.697 1.00 0.00 C ATOM 120 SG CYS A 8 -0.947 1.020 0.043 1.00 0.00 S ATOM 0 H CYS A 8 -0.469 2.640 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.402 2.991 -2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.266 1.642 0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.879 0.739 -1.356 1.00 0.00 H new ATOM 125 N ASP A 9 -3.254 4.376 0.198 1.00 0.00 N ATOM 126 CA ASP A 9 -3.152 5.424 1.205 1.00 0.00 C ATOM 127 C ASP A 9 -3.631 4.838 2.504 1.00 0.00 C ATOM 128 O ASP A 9 -4.737 4.320 2.583 1.00 0.00 O ATOM 129 CB ASP A 9 -3.997 6.653 0.851 1.00 0.00 C ATOM 130 CG ASP A 9 -3.734 7.812 1.793 1.00 0.00 C ATOM 131 OD1 ASP A 9 -4.298 7.849 2.900 1.00 0.00 O ATOM 132 OD2 ASP A 9 -2.938 8.716 1.437 1.00 0.00 O ATOM 0 H ASP A 9 -4.184 3.965 0.118 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.118 5.762 1.269 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.780 6.960 -0.172 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.054 6.389 0.887 1.00 0.00 H new ATOM 137 N ASN A 10 -2.803 4.918 3.509 1.00 0.00 N ATOM 138 CA ASN A 10 -3.051 4.239 4.776 1.00 0.00 C ATOM 139 C ASN A 10 -4.138 4.898 5.588 1.00 0.00 C ATOM 140 O ASN A 10 -4.891 4.221 6.296 1.00 0.00 O ATOM 141 CB ASN A 10 -1.778 4.138 5.634 1.00 0.00 C ATOM 142 CG ASN A 10 -0.650 3.328 5.012 1.00 0.00 C ATOM 143 OD1 ASN A 10 -0.467 3.292 3.795 1.00 0.00 O ATOM 144 ND2 ASN A 10 0.110 2.675 5.841 1.00 0.00 N ATOM 0 H ASN A 10 -1.934 5.452 3.485 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.382 3.237 4.504 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.414 5.145 5.838 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.039 3.693 6.594 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.884 2.112 5.488 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.068 2.726 6.844 1.00 0.00 H new ATOM 151 N ASP A 11 -4.239 6.199 5.494 1.00 0.00 N ATOM 152 CA ASP A 11 -5.192 6.928 6.317 1.00 0.00 C ATOM 153 C ASP A 11 -6.512 7.086 5.635 1.00 0.00 C ATOM 154 O ASP A 11 -7.552 6.765 6.197 1.00 0.00 O ATOM 155 CB ASP A 11 -4.672 8.316 6.738 1.00 0.00 C ATOM 156 CG ASP A 11 -3.599 8.277 7.801 1.00 0.00 C ATOM 157 OD1 ASP A 11 -3.935 8.271 9.004 1.00 0.00 O ATOM 158 OD2 ASP A 11 -2.388 8.273 7.462 1.00 0.00 O ATOM 0 H ASP A 11 -3.683 6.778 4.865 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.323 6.323 7.214 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.279 8.827 5.859 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.509 8.910 7.104 1.00 0.00 H new ATOM 163 N ARG A 12 -6.476 7.554 4.422 1.00 0.00 N ATOM 164 CA ARG A 12 -7.685 7.907 3.724 1.00 0.00 C ATOM 165 C ARG A 12 -8.123 6.874 2.707 1.00 0.00 C ATOM 166 O ARG A 12 -9.223 6.970 2.157 1.00 0.00 O ATOM 167 CB ARG A 12 -7.540 9.276 3.096 1.00 0.00 C ATOM 168 CG ARG A 12 -7.379 10.395 4.114 1.00 0.00 C ATOM 169 CD ARG A 12 -7.109 11.712 3.431 1.00 0.00 C ATOM 170 NE ARG A 12 -8.145 12.034 2.450 1.00 0.00 N ATOM 171 CZ ARG A 12 -7.918 12.560 1.248 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.676 12.813 0.853 1.00 0.00 N ATOM 173 NH2 ARG A 12 -8.931 12.802 0.428 1.00 0.00 N ATOM 0 H ARG A 12 -5.619 7.702 3.890 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.482 7.935 4.467 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.676 9.273 2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.416 9.479 2.480 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.282 10.474 4.719 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.560 10.159 4.793 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.055 12.505 4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.139 11.673 2.936 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.113 11.841 2.706 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.892 12.604 1.471 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.506 13.216 -0.068 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.885 12.585 0.718 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.757 13.205 -0.493 1.00 0.00 H new ATOM 187 N GLY A 13 -7.286 5.898 2.458 1.00 0.00 N ATOM 188 CA GLY A 13 -7.639 4.849 1.528 1.00 0.00 C ATOM 189 C GLY A 13 -7.332 5.222 0.087 1.00 0.00 C ATOM 190 O GLY A 13 -7.031 6.391 -0.206 1.00 0.00 O ATOM 0 H GLY A 13 -6.362 5.806 2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.097 3.940 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.701 4.625 1.624 1.00 0.00 H new ATOM 194 N PRO A 14 -7.385 4.267 -0.852 1.00 0.00 N ATOM 195 CA PRO A 14 -7.708 2.857 -0.571 1.00 0.00 C ATOM 196 C PRO A 14 -6.484 2.098 -0.070 1.00 0.00 C ATOM 197 O PRO A 14 -5.363 2.595 -0.166 1.00 0.00 O ATOM 198 CB PRO A 14 -8.102 2.334 -1.949 1.00 0.00 C ATOM 199 CG PRO A 14 -7.287 3.132 -2.902 1.00 0.00 C ATOM 200 CD PRO A 14 -7.141 4.494 -2.287 1.00 0.00 C ATOM 0 HA PRO A 14 -8.473 2.740 0.196 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.892 1.269 -2.043 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.168 2.466 -2.133 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.313 2.671 -3.063 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.775 3.194 -3.875 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.147 4.906 -2.462 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.858 5.200 -2.707 1.00 0.00 H new ATOM 208 N ARG A 15 -6.698 0.915 0.463 1.00 0.00 N ATOM 209 CA ARG A 15 -5.608 0.093 0.937 1.00 0.00 C ATOM 210 C ARG A 15 -5.589 -1.247 0.227 1.00 0.00 C ATOM 211 O ARG A 15 -6.343 -1.449 -0.724 1.00 0.00 O ATOM 212 CB ARG A 15 -5.607 -0.077 2.467 1.00 0.00 C ATOM 213 CG ARG A 15 -5.417 1.225 3.222 1.00 0.00 C ATOM 214 CD ARG A 15 -5.158 1.000 4.702 1.00 0.00 C ATOM 215 NE ARG A 15 -6.260 0.325 5.403 1.00 0.00 N ATOM 216 CZ ARG A 15 -6.286 0.101 6.727 1.00 0.00 C ATOM 217 NH1 ARG A 15 -5.256 0.470 7.489 1.00 0.00 N ATOM 218 NH2 ARG A 15 -7.327 -0.513 7.278 1.00 0.00 N ATOM 0 H ARG A 15 -7.622 0.500 0.579 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.687 0.621 0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.549 -0.532 2.774 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.813 -0.769 2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.582 1.775 2.789 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.305 1.846 3.101 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.250 0.407 4.816 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.972 1.962 5.179 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.055 0.007 4.849 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.446 0.924 7.067 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.278 0.299 8.494 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.108 -0.815 6.695 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.345 -0.683 8.284 1.00 0.00 H new ATOM 232 N CYS A 16 -4.729 -2.124 0.655 1.00 0.00 N ATOM 233 CA CYS A 16 -4.554 -3.445 0.064 1.00 0.00 C ATOM 234 C CYS A 16 -5.834 -4.281 0.131 1.00 0.00 C ATOM 235 O CYS A 16 -6.628 -4.157 1.066 1.00 0.00 O ATOM 236 CB CYS A 16 -3.468 -4.159 0.850 1.00 0.00 C ATOM 237 SG CYS A 16 -1.970 -3.165 1.042 1.00 0.00 S ATOM 0 H CYS A 16 -4.107 -1.949 1.445 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.291 -3.325 -0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.853 -4.421 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.217 -5.093 0.347 1.00 0.00 H new ATOM 242 N CYS A 17 -6.062 -5.081 -0.897 1.00 0.00 N ATOM 243 CA CYS A 17 -7.128 -6.069 -0.862 1.00 0.00 C ATOM 244 C CYS A 17 -6.705 -7.183 0.092 1.00 0.00 C ATOM 245 O CYS A 17 -5.531 -7.247 0.495 1.00 0.00 O ATOM 246 CB CYS A 17 -7.381 -6.642 -2.262 1.00 0.00 C ATOM 247 SG CYS A 17 -7.915 -5.413 -3.501 1.00 0.00 S ATOM 0 H CYS A 17 -5.525 -5.066 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.053 -5.605 -0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.468 -7.121 -2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.141 -7.420 -2.190 1.00 0.00 H new ATOM 252 N SER A 18 -7.632 -8.026 0.477 1.00 0.00 N ATOM 253 CA SER A 18 -7.344 -9.101 1.391 1.00 0.00 C ATOM 254 C SER A 18 -6.424 -10.124 0.714 1.00 0.00 C ATOM 255 O SER A 18 -6.833 -10.815 -0.226 1.00 0.00 O ATOM 256 CB SER A 18 -8.654 -9.753 1.854 1.00 0.00 C ATOM 257 OG SER A 18 -8.434 -10.684 2.906 1.00 0.00 O ATOM 0 H SER A 18 -8.603 -7.986 0.166 1.00 0.00 H new ATOM 0 HA SER A 18 -6.830 -8.709 2.269 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.346 -8.981 2.190 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.126 -10.260 1.012 1.00 0.00 H new ATOM 0 HG SER A 18 -9.289 -11.079 3.177 1.00 0.00 H new ATOM 263 N GLY A 19 -5.185 -10.176 1.167 1.00 0.00 N ATOM 264 CA GLY A 19 -4.217 -11.085 0.603 1.00 0.00 C ATOM 265 C GLY A 19 -3.282 -10.378 -0.353 1.00 0.00 C ATOM 266 O GLY A 19 -2.745 -10.985 -1.273 1.00 0.00 O ATOM 0 H GLY A 19 -4.829 -9.596 1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.639 -11.546 1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.734 -11.889 0.080 1.00 0.00 H new ATOM 270 N GLN A 20 -3.092 -9.091 -0.143 1.00 0.00 N ATOM 271 CA GLN A 20 -2.230 -8.290 -0.999 1.00 0.00 C ATOM 272 C GLN A 20 -1.176 -7.554 -0.194 1.00 0.00 C ATOM 273 O GLN A 20 -0.809 -6.426 -0.521 1.00 0.00 O ATOM 274 CB GLN A 20 -3.055 -7.303 -1.832 1.00 0.00 C ATOM 275 CG GLN A 20 -4.004 -7.979 -2.792 1.00 0.00 C ATOM 276 CD GLN A 20 -3.289 -8.830 -3.822 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.162 -8.535 -4.241 1.00 0.00 O ATOM 278 NE2 GLN A 20 -3.911 -9.889 -4.216 1.00 0.00 N ATOM 0 H GLN A 20 -3.526 -8.571 0.619 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.717 -8.972 -1.677 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.625 -6.660 -1.161 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.379 -6.659 -2.394 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.698 -8.604 -2.230 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.598 -7.221 -3.303 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.839 -10.101 -3.850 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.475 -10.514 -4.894 1.00 0.00 H new ATOM 287 N GLY A 21 -0.694 -8.191 0.849 1.00 0.00 N ATOM 288 CA GLY A 21 0.336 -7.591 1.666 1.00 0.00 C ATOM 289 C GLY A 21 -0.178 -6.438 2.480 1.00 0.00 C ATOM 290 O GLY A 21 -1.392 -6.332 2.749 1.00 0.00 O ATOM 0 H GLY A 21 -0.996 -9.118 1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.753 -8.346 2.333 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.149 -7.247 1.026 1.00 0.00 H new ATOM 294 N ASN A 22 0.718 -5.596 2.888 1.00 0.00 N ATOM 295 CA ASN A 22 0.383 -4.397 3.626 1.00 0.00 C ATOM 296 C ASN A 22 1.016 -3.248 2.918 1.00 0.00 C ATOM 297 O ASN A 22 1.946 -3.446 2.128 1.00 0.00 O ATOM 298 CB ASN A 22 0.916 -4.450 5.071 1.00 0.00 C ATOM 299 CG ASN A 22 0.247 -5.492 5.951 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.924 -5.827 5.774 1.00 0.00 O ATOM 301 ND2 ASN A 22 0.974 -5.999 6.910 1.00 0.00 N ATOM 0 H ASN A 22 1.717 -5.714 2.721 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.701 -4.297 3.677 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.987 -4.650 5.043 1.00 0.00 H new ATOM 0 HB3 ASN A 22 0.787 -3.469 5.529 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.574 -6.695 7.540 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.942 -5.699 7.029 1.00 0.00 H new ATOM 308 N CYS A 23 0.508 -2.069 3.150 1.00 0.00 N ATOM 309 CA CYS A 23 1.039 -0.871 2.557 1.00 0.00 C ATOM 310 C CYS A 23 2.407 -0.555 3.119 1.00 0.00 C ATOM 311 O CYS A 23 2.544 -0.135 4.282 1.00 0.00 O ATOM 312 CB CYS A 23 0.097 0.316 2.770 1.00 0.00 C ATOM 313 SG CYS A 23 -1.466 0.230 1.843 1.00 0.00 S ATOM 0 H CYS A 23 -0.293 -1.911 3.761 1.00 0.00 H new ATOM 0 HA CYS A 23 1.132 -1.047 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.132 0.393 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.619 1.231 2.489 1.00 0.00 H new ATOM 318 N VAL A 24 3.410 -0.813 2.333 1.00 0.00 N ATOM 319 CA VAL A 24 4.757 -0.490 2.672 1.00 0.00 C ATOM 320 C VAL A 24 5.028 0.893 2.110 1.00 0.00 C ATOM 321 O VAL A 24 4.870 1.116 0.902 1.00 0.00 O ATOM 322 CB VAL A 24 5.761 -1.488 2.051 1.00 0.00 C ATOM 323 CG1 VAL A 24 7.195 -1.158 2.453 1.00 0.00 C ATOM 324 CG2 VAL A 24 5.415 -2.925 2.409 1.00 0.00 C ATOM 0 H VAL A 24 3.309 -1.262 1.423 1.00 0.00 H new ATOM 0 HA VAL A 24 4.882 -0.532 3.754 1.00 0.00 H new ATOM 0 HB VAL A 24 5.685 -1.388 0.968 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.875 -1.879 1.999 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.448 -0.155 2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.288 -1.204 3.538 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.142 -3.598 1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.436 -3.045 3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.419 -3.163 2.037 1.00 0.00 H new ATOM 334 N PRO A 25 5.365 1.841 2.959 1.00 0.00 N ATOM 335 CA PRO A 25 5.635 3.197 2.540 1.00 0.00 C ATOM 336 C PRO A 25 6.900 3.289 1.700 1.00 0.00 C ATOM 337 O PRO A 25 7.926 2.659 2.005 1.00 0.00 O ATOM 338 CB PRO A 25 5.821 3.971 3.849 1.00 0.00 C ATOM 339 CG PRO A 25 5.366 3.055 4.928 1.00 0.00 C ATOM 340 CD PRO A 25 5.522 1.670 4.392 1.00 0.00 C ATOM 0 HA PRO A 25 4.830 3.589 1.918 1.00 0.00 H new ATOM 0 HB2 PRO A 25 6.864 4.255 3.991 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.238 4.892 3.845 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.960 3.192 5.831 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.328 3.254 5.196 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.497 1.251 4.642 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.770 0.995 4.800 1.00 0.00 H new ATOM 348 N LEU A 26 6.818 4.043 0.657 1.00 0.00 N ATOM 349 CA LEU A 26 7.928 4.306 -0.198 1.00 0.00 C ATOM 350 C LEU A 26 7.925 5.817 -0.407 1.00 0.00 C ATOM 351 O LEU A 26 6.940 6.352 -0.940 1.00 0.00 O ATOM 352 CB LEU A 26 7.762 3.553 -1.525 1.00 0.00 C ATOM 353 CG LEU A 26 8.991 3.503 -2.437 1.00 0.00 C ATOM 354 CD1 LEU A 26 10.117 2.704 -1.789 1.00 0.00 C ATOM 355 CD2 LEU A 26 8.629 2.918 -3.789 1.00 0.00 C ATOM 0 H LEU A 26 5.956 4.506 0.367 1.00 0.00 H new ATOM 0 HA LEU A 26 8.873 3.971 0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.460 2.530 -1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.944 4.013 -2.079 1.00 0.00 H new ATOM 0 HG LEU A 26 9.344 4.523 -2.587 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.979 2.683 -2.456 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.399 3.172 -0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.779 1.685 -1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.515 2.891 -4.423 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.246 1.906 -3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.865 3.536 -4.260 1.00 0.00 H new ATOM 367 N PRO A 27 8.998 6.520 0.045 1.00 0.00 N ATOM 368 CA PRO A 27 9.083 8.018 0.107 1.00 0.00 C ATOM 369 C PRO A 27 9.019 8.772 -1.244 1.00 0.00 C ATOM 370 O PRO A 27 9.856 9.636 -1.531 1.00 0.00 O ATOM 371 CB PRO A 27 10.440 8.265 0.785 1.00 0.00 C ATOM 372 CG PRO A 27 11.226 7.034 0.517 1.00 0.00 C ATOM 373 CD PRO A 27 10.243 5.905 0.549 1.00 0.00 C ATOM 0 HA PRO A 27 8.211 8.407 0.632 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.933 9.146 0.375 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.323 8.435 1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.724 7.091 -0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.004 6.896 1.268 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.564 5.075 -0.080 1.00 0.00 H new ATOM 0 HD3 PRO A 27 10.117 5.511 1.557 1.00 0.00 H new ATOM 381 N PHE A 28 8.023 8.472 -2.031 1.00 0.00 N ATOM 382 CA PHE A 28 7.794 9.124 -3.302 1.00 0.00 C ATOM 383 C PHE A 28 6.300 9.255 -3.521 1.00 0.00 C ATOM 384 O PHE A 28 5.745 10.350 -3.524 1.00 0.00 O ATOM 385 CB PHE A 28 8.392 8.320 -4.487 1.00 0.00 C ATOM 386 CG PHE A 28 9.860 8.029 -4.386 1.00 0.00 C ATOM 387 CD1 PHE A 28 10.802 8.990 -4.706 1.00 0.00 C ATOM 388 CD2 PHE A 28 10.292 6.793 -3.956 1.00 0.00 C ATOM 389 CE1 PHE A 28 12.149 8.715 -4.598 1.00 0.00 C ATOM 390 CE2 PHE A 28 11.632 6.510 -3.843 1.00 0.00 C ATOM 391 CZ PHE A 28 12.563 7.471 -4.164 1.00 0.00 C ATOM 0 H PHE A 28 7.332 7.755 -1.808 1.00 0.00 H new ATOM 0 HA PHE A 28 8.282 10.098 -3.269 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.856 7.375 -4.571 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.210 8.873 -5.409 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.480 9.964 -5.043 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.566 6.035 -3.704 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.878 9.470 -4.852 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.953 5.536 -3.503 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.617 7.253 -4.077 1.00 0.00 H new ATOM 401 N LEU A 29 5.649 8.118 -3.638 1.00 0.00 N ATOM 402 CA LEU A 29 4.236 8.059 -3.997 1.00 0.00 C ATOM 403 C LEU A 29 3.332 7.760 -2.803 1.00 0.00 C ATOM 404 O LEU A 29 2.101 7.759 -2.929 1.00 0.00 O ATOM 405 CB LEU A 29 3.991 7.020 -5.131 1.00 0.00 C ATOM 406 CG LEU A 29 4.165 5.500 -4.811 1.00 0.00 C ATOM 407 CD1 LEU A 29 3.786 4.664 -6.020 1.00 0.00 C ATOM 408 CD2 LEU A 29 5.585 5.140 -4.374 1.00 0.00 C ATOM 0 H LEU A 29 6.078 7.205 -3.488 1.00 0.00 H new ATOM 0 HA LEU A 29 3.971 9.052 -4.359 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.975 7.166 -5.498 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.665 7.263 -5.953 1.00 0.00 H new ATOM 0 HG LEU A 29 3.501 5.282 -3.975 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.911 3.607 -5.785 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.746 4.856 -6.284 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.428 4.928 -6.860 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.642 4.072 -4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.286 5.393 -5.170 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.841 5.699 -3.474 1.00 0.00 H new ATOM 420 N GLY A 30 3.919 7.532 -1.661 1.00 0.00 N ATOM 421 CA GLY A 30 3.146 7.193 -0.497 1.00 0.00 C ATOM 422 C GLY A 30 3.431 5.790 -0.054 1.00 0.00 C ATOM 423 O GLY A 30 4.493 5.517 0.508 1.00 0.00 O ATOM 0 H GLY A 30 4.927 7.574 -1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.375 7.887 0.311 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.084 7.300 -0.717 1.00 0.00 H new ATOM 427 N GLY A 31 2.529 4.894 -0.333 1.00 0.00 N ATOM 428 CA GLY A 31 2.713 3.529 0.052 1.00 0.00 C ATOM 429 C GLY A 31 2.253 2.592 -1.020 1.00 0.00 C ATOM 430 O GLY A 31 1.389 2.952 -1.831 1.00 0.00 O ATOM 0 H GLY A 31 1.658 5.087 -0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.766 3.349 0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.162 3.331 0.971 1.00 0.00 H new ATOM 434 N VAL A 32 2.845 1.426 -1.053 1.00 0.00 N ATOM 435 CA VAL A 32 2.491 0.381 -2.001 1.00 0.00 C ATOM 436 C VAL A 32 2.325 -0.935 -1.260 1.00 0.00 C ATOM 437 O VAL A 32 3.072 -1.229 -0.326 1.00 0.00 O ATOM 438 CB VAL A 32 3.551 0.205 -3.148 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.582 1.414 -4.066 1.00 0.00 C ATOM 440 CG2 VAL A 32 4.948 -0.070 -2.594 1.00 0.00 C ATOM 0 H VAL A 32 3.598 1.164 -0.417 1.00 0.00 H new ATOM 0 HA VAL A 32 1.556 0.681 -2.475 1.00 0.00 H new ATOM 0 HB VAL A 32 3.241 -0.663 -3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.326 1.258 -4.847 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.601 1.551 -4.521 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.842 2.302 -3.490 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.651 -0.185 -3.419 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.261 0.764 -1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.931 -0.985 -2.002 1.00 0.00 H new ATOM 450 N CYS A 33 1.337 -1.690 -1.638 1.00 0.00 N ATOM 451 CA CYS A 33 1.082 -2.979 -1.019 1.00 0.00 C ATOM 452 C CYS A 33 2.166 -3.986 -1.373 1.00 0.00 C ATOM 453 O CYS A 33 2.499 -4.164 -2.554 1.00 0.00 O ATOM 454 CB CYS A 33 -0.288 -3.490 -1.422 1.00 0.00 C ATOM 455 SG CYS A 33 -1.643 -2.452 -0.824 1.00 0.00 S ATOM 0 H CYS A 33 0.682 -1.442 -2.379 1.00 0.00 H new ATOM 0 HA CYS A 33 1.100 -2.849 0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.340 -3.552 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.418 -4.502 -1.038 1.00 0.00 H new ATOM 460 N ALA A 34 2.731 -4.619 -0.361 1.00 0.00 N ATOM 461 CA ALA A 34 3.790 -5.586 -0.533 1.00 0.00 C ATOM 462 C ALA A 34 3.955 -6.385 0.740 1.00 0.00 C ATOM 463 O ALA A 34 3.539 -5.923 1.812 1.00 0.00 O ATOM 464 CB ALA A 34 5.104 -4.885 -0.870 1.00 0.00 C ATOM 0 H ALA A 34 2.462 -4.472 0.612 1.00 0.00 H new ATOM 0 HA ALA A 34 3.528 -6.252 -1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.891 -5.628 -0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.988 -4.319 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.372 -4.206 -0.060 1.00 0.00 H new ATOM 470 N VAL A 35 4.548 -7.567 0.600 1.00 0.00 N ATOM 471 CA VAL A 35 4.864 -8.486 1.696 1.00 0.00 C ATOM 472 C VAL A 35 3.610 -8.872 2.488 1.00 0.00 C ATOM 473 O VAL A 35 2.948 -9.860 2.097 1.00 0.00 O ATOM 474 CB VAL A 35 5.994 -7.939 2.630 1.00 0.00 C ATOM 475 CG1 VAL A 35 6.357 -8.949 3.717 1.00 0.00 C ATOM 476 CG2 VAL A 35 7.234 -7.577 1.816 1.00 0.00 C ATOM 477 OXT VAL A 35 3.266 -8.193 3.483 1.00 0.00 O ATOM 0 H VAL A 35 4.833 -7.927 -0.311 1.00 0.00 H new ATOM 0 HA VAL A 35 5.255 -9.395 1.238 1.00 0.00 H new ATOM 0 HB VAL A 35 5.614 -7.041 3.116 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.145 -8.537 4.348 1.00 0.00 H new ATOM 0 HG12 VAL A 35 5.478 -9.160 4.326 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.708 -9.871 3.254 1.00 0.00 H new ATOM 0 HG21 VAL A 35 8.009 -7.198 2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.601 -8.463 1.299 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.978 -6.810 1.085 1.00 0.00 H new