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+ -130:sc= 0.222 (180deg=0.0235) USER MOD Single : A 6 GLN : amide:sc= -3.63! C(o=-3.6!,f=-3.4!) USER MOD Single : A 10 ASN : amide:sc= -0.753! C(o=-0.75!,f=-3.5!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.144 K(o=-0.14,f=-8.9!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.408 -1.999 -2.918 1.00 0.00 N ATOM 2 CA CYS A 1 -9.069 -2.155 -2.381 1.00 0.00 C ATOM 3 C CYS A 1 -8.088 -2.299 -3.541 1.00 0.00 C ATOM 4 O CYS A 1 -8.500 -2.555 -4.682 1.00 0.00 O ATOM 5 CB CYS A 1 -9.023 -3.384 -1.460 1.00 0.00 C ATOM 6 SG CYS A 1 -9.491 -4.958 -2.261 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.866 -1.177 -2.475 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.355 -1.854 -3.946 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.964 -2.855 -2.717 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.791 -1.281 -1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.014 -3.482 -1.059 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.688 -3.211 -0.613 1.00 0.00 H new ATOM 13 N VAL A 2 -6.811 -2.111 -3.275 1.00 0.00 N ATOM 14 CA VAL A 2 -5.789 -2.192 -4.307 1.00 0.00 C ATOM 15 C VAL A 2 -4.883 -3.399 -4.102 1.00 0.00 C ATOM 16 O VAL A 2 -4.812 -3.953 -3.001 1.00 0.00 O ATOM 17 CB VAL A 2 -4.965 -0.880 -4.409 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.846 0.256 -4.881 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.327 -0.516 -3.086 1.00 0.00 C ATOM 0 H VAL A 2 -6.451 -1.899 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.306 -2.324 -5.258 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.168 -1.049 -5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.256 1.170 -4.948 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.256 0.015 -5.862 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.662 0.402 -4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.759 0.408 -3.198 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.103 -0.376 -2.334 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.658 -1.317 -2.772 1.00 0.00 H new ATOM 29 N LEU A 3 -4.229 -3.828 -5.173 1.00 0.00 N ATOM 30 CA LEU A 3 -3.394 -5.009 -5.130 1.00 0.00 C ATOM 31 C LEU A 3 -1.919 -4.618 -4.986 1.00 0.00 C ATOM 32 O LEU A 3 -1.603 -3.426 -4.930 1.00 0.00 O ATOM 33 CB LEU A 3 -3.571 -5.832 -6.404 1.00 0.00 C ATOM 34 CG LEU A 3 -5.011 -6.149 -6.859 1.00 0.00 C ATOM 35 CD1 LEU A 3 -4.987 -6.929 -8.152 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.787 -6.915 -5.807 1.00 0.00 C ATOM 0 H LEU A 3 -4.264 -3.370 -6.084 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.695 -5.605 -4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.071 -5.304 -7.216 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.046 -6.778 -6.268 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.520 -5.198 -7.014 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.008 -7.147 -8.464 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.490 -6.340 -8.923 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.445 -7.863 -8.003 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.794 -7.115 -6.172 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.283 -7.858 -5.598 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.843 -6.323 -4.893 1.00 0.00 H new ATOM 48 N ILE A 4 -1.023 -5.603 -4.962 1.00 0.00 N ATOM 49 CA ILE A 4 0.414 -5.347 -4.815 1.00 0.00 C ATOM 50 C ILE A 4 0.980 -4.449 -5.923 1.00 0.00 C ATOM 51 O ILE A 4 0.590 -4.540 -7.098 1.00 0.00 O ATOM 52 CB ILE A 4 1.263 -6.641 -4.721 1.00 0.00 C ATOM 53 CG1 ILE A 4 1.016 -7.563 -5.919 1.00 0.00 C ATOM 54 CG2 ILE A 4 1.006 -7.361 -3.409 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.912 -8.780 -5.949 1.00 0.00 C ATOM 0 H ILE A 4 -1.265 -6.591 -5.043 1.00 0.00 H new ATOM 0 HA ILE A 4 0.493 -4.818 -3.865 1.00 0.00 H new ATOM 0 HB ILE A 4 2.314 -6.352 -4.746 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.024 -7.890 -5.906 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.160 -6.995 -6.838 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.612 -8.266 -3.366 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.269 -6.707 -2.578 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.049 -7.628 -3.341 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.677 -9.383 -6.826 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.954 -8.464 -5.995 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.752 -9.372 -5.048 1.00 0.00 H new ATOM 67 N GLY A 5 1.864 -3.561 -5.539 1.00 0.00 N ATOM 68 CA GLY A 5 2.512 -2.660 -6.475 1.00 0.00 C ATOM 69 C GLY A 5 1.702 -1.419 -6.763 1.00 0.00 C ATOM 70 O GLY A 5 2.215 -0.455 -7.330 1.00 0.00 O ATOM 0 H GLY A 5 2.158 -3.438 -4.570 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.483 -2.368 -6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.698 -3.189 -7.409 1.00 0.00 H new ATOM 74 N GLN A 6 0.447 -1.442 -6.392 1.00 0.00 N ATOM 75 CA GLN A 6 -0.428 -0.314 -6.582 1.00 0.00 C ATOM 76 C GLN A 6 -0.269 0.604 -5.400 1.00 0.00 C ATOM 77 O GLN A 6 0.146 0.163 -4.314 1.00 0.00 O ATOM 78 CB GLN A 6 -1.870 -0.790 -6.697 1.00 0.00 C ATOM 79 CG GLN A 6 -2.105 -1.731 -7.864 1.00 0.00 C ATOM 80 CD GLN A 6 -3.510 -2.294 -7.910 1.00 0.00 C ATOM 81 OE1 GLN A 6 -3.722 -3.404 -8.346 1.00 0.00 O ATOM 82 NE2 GLN A 6 -4.478 -1.549 -7.499 1.00 0.00 N ATOM 0 H GLN A 6 0.002 -2.246 -5.949 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.173 0.216 -7.500 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.153 -1.293 -5.772 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.523 0.076 -6.802 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.904 -1.201 -8.795 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.393 -2.555 -7.806 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.284 -0.616 -7.134 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.438 -1.892 -7.538 1.00 0.00 H new ATOM 91 N ARG A 7 -0.591 1.853 -5.597 1.00 0.00 N ATOM 92 CA ARG A 7 -0.408 2.840 -4.575 1.00 0.00 C ATOM 93 C ARG A 7 -1.607 2.866 -3.665 1.00 0.00 C ATOM 94 O ARG A 7 -2.757 2.897 -4.120 1.00 0.00 O ATOM 95 CB ARG A 7 -0.166 4.224 -5.182 1.00 0.00 C ATOM 96 CG ARG A 7 0.118 5.304 -4.154 1.00 0.00 C ATOM 97 CD ARG A 7 0.339 6.647 -4.803 1.00 0.00 C ATOM 98 NE ARG A 7 -0.851 7.125 -5.516 1.00 0.00 N ATOM 99 CZ ARG A 7 -1.019 8.369 -5.969 1.00 0.00 C ATOM 100 NH1 ARG A 7 -0.086 9.289 -5.763 1.00 0.00 N ATOM 101 NH2 ARG A 7 -2.121 8.687 -6.615 1.00 0.00 N ATOM 0 H ARG A 7 -0.985 2.212 -6.467 1.00 0.00 H new ATOM 0 HA ARG A 7 0.474 2.572 -3.993 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.674 4.165 -5.874 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.040 4.512 -5.766 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.716 5.370 -3.456 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.999 5.031 -3.573 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.619 7.374 -4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.174 6.578 -5.500 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.605 6.457 -5.677 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.765 9.047 -5.256 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.220 10.238 -6.112 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.843 7.983 -6.768 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.252 9.637 -6.962 1.00 0.00 H new ATOM 115 N CYS A 8 -1.339 2.852 -2.416 1.00 0.00 N ATOM 116 CA CYS A 8 -2.337 2.820 -1.411 1.00 0.00 C ATOM 117 C CYS A 8 -2.072 3.927 -0.410 1.00 0.00 C ATOM 118 O CYS A 8 -1.055 4.647 -0.513 1.00 0.00 O ATOM 119 CB CYS A 8 -2.271 1.469 -0.709 1.00 0.00 C ATOM 120 SG CYS A 8 -0.650 1.129 0.042 1.00 0.00 S ATOM 0 H CYS A 8 -0.387 2.863 -2.049 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.324 2.963 -1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.038 1.431 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.504 0.682 -1.427 1.00 0.00 H new ATOM 125 N ASP A 9 -2.975 4.083 0.527 1.00 0.00 N ATOM 126 CA ASP A 9 -2.817 5.016 1.618 1.00 0.00 C ATOM 127 C ASP A 9 -3.552 4.458 2.810 1.00 0.00 C ATOM 128 O ASP A 9 -4.731 4.132 2.714 1.00 0.00 O ATOM 129 CB ASP A 9 -3.373 6.394 1.272 1.00 0.00 C ATOM 130 CG ASP A 9 -3.018 7.410 2.318 1.00 0.00 C ATOM 131 OD1 ASP A 9 -1.881 7.937 2.299 1.00 0.00 O ATOM 132 OD2 ASP A 9 -3.853 7.710 3.178 1.00 0.00 O ATOM 0 H ASP A 9 -3.850 3.560 0.555 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.755 5.141 1.830 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.982 6.713 0.306 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.457 6.336 1.173 1.00 0.00 H new ATOM 137 N ASN A 10 -2.868 4.329 3.919 1.00 0.00 N ATOM 138 CA ASN A 10 -3.456 3.714 5.114 1.00 0.00 C ATOM 139 C ASN A 10 -4.394 4.659 5.817 1.00 0.00 C ATOM 140 O ASN A 10 -5.293 4.227 6.536 1.00 0.00 O ATOM 141 CB ASN A 10 -2.384 3.252 6.118 1.00 0.00 C ATOM 142 CG ASN A 10 -1.457 2.182 5.590 1.00 0.00 C ATOM 143 OD1 ASN A 10 -1.742 0.980 5.702 1.00 0.00 O ATOM 144 ND2 ASN A 10 -0.339 2.585 5.034 1.00 0.00 N ATOM 0 H ASN A 10 -1.902 4.637 4.033 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.008 2.844 4.759 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.790 4.115 6.420 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.879 2.877 7.014 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.328 1.901 4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.137 3.582 4.959 1.00 0.00 H new ATOM 151 N ASP A 11 -4.209 5.937 5.598 1.00 0.00 N ATOM 152 CA ASP A 11 -4.987 6.931 6.308 1.00 0.00 C ATOM 153 C ASP A 11 -6.305 7.175 5.619 1.00 0.00 C ATOM 154 O ASP A 11 -7.370 6.963 6.201 1.00 0.00 O ATOM 155 CB ASP A 11 -4.228 8.261 6.419 1.00 0.00 C ATOM 156 CG ASP A 11 -2.908 8.158 7.132 1.00 0.00 C ATOM 157 OD1 ASP A 11 -2.882 8.115 8.373 1.00 0.00 O ATOM 158 OD2 ASP A 11 -1.852 8.120 6.465 1.00 0.00 O ATOM 0 H ASP A 11 -3.530 6.316 4.937 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.167 6.540 7.309 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.058 8.654 5.417 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.856 8.982 6.942 1.00 0.00 H new ATOM 163 N ARG A 12 -6.245 7.561 4.367 1.00 0.00 N ATOM 164 CA ARG A 12 -7.444 7.922 3.631 1.00 0.00 C ATOM 165 C ARG A 12 -7.898 6.847 2.675 1.00 0.00 C ATOM 166 O ARG A 12 -9.075 6.789 2.310 1.00 0.00 O ATOM 167 CB ARG A 12 -7.263 9.254 2.902 1.00 0.00 C ATOM 168 CG ARG A 12 -7.087 10.435 3.836 1.00 0.00 C ATOM 169 CD ARG A 12 -6.798 11.716 3.078 1.00 0.00 C ATOM 170 NE ARG A 12 -6.630 12.855 3.990 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.556 13.664 4.027 1.00 0.00 C ATOM 172 NH1 ARG A 12 -4.526 13.467 3.193 1.00 0.00 N ATOM 173 NH2 ARG A 12 -5.507 14.659 4.908 1.00 0.00 N ATOM 0 H ARG A 12 -5.380 7.635 3.832 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.234 8.033 4.373 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.394 9.186 2.247 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.129 9.431 2.264 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.989 10.563 4.434 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.271 10.231 4.529 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.895 11.591 2.481 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.613 11.921 2.384 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.387 13.048 4.646 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.552 12.698 2.523 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.716 14.086 3.228 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.283 14.807 5.554 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.694 15.274 4.938 1.00 0.00 H new ATOM 187 N GLY A 13 -7.001 5.985 2.295 1.00 0.00 N ATOM 188 CA GLY A 13 -7.339 4.967 1.345 1.00 0.00 C ATOM 189 C GLY A 13 -6.779 5.305 -0.020 1.00 0.00 C ATOM 190 O GLY A 13 -6.324 6.432 -0.230 1.00 0.00 O ATOM 0 H GLY A 13 -6.036 5.966 2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.946 4.006 1.678 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.422 4.864 1.284 1.00 0.00 H new ATOM 194 N PRO A 14 -6.791 4.375 -0.973 1.00 0.00 N ATOM 195 CA PRO A 14 -7.325 3.026 -0.780 1.00 0.00 C ATOM 196 C PRO A 14 -6.328 2.109 -0.058 1.00 0.00 C ATOM 197 O PRO A 14 -5.133 2.387 -0.015 1.00 0.00 O ATOM 198 CB PRO A 14 -7.546 2.545 -2.212 1.00 0.00 C ATOM 199 CG PRO A 14 -6.498 3.245 -3.006 1.00 0.00 C ATOM 200 CD PRO A 14 -6.279 4.575 -2.341 1.00 0.00 C ATOM 0 HA PRO A 14 -8.222 3.016 -0.161 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.444 1.462 -2.287 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.546 2.796 -2.565 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.575 2.665 -3.028 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.817 3.376 -4.040 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.225 4.851 -2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.815 5.372 -2.856 1.00 0.00 H new ATOM 208 N ARG A 15 -6.824 1.054 0.530 1.00 0.00 N ATOM 209 CA ARG A 15 -5.980 0.094 1.201 1.00 0.00 C ATOM 210 C ARG A 15 -5.843 -1.153 0.356 1.00 0.00 C ATOM 211 O ARG A 15 -6.561 -1.329 -0.636 1.00 0.00 O ATOM 212 CB ARG A 15 -6.509 -0.264 2.588 1.00 0.00 C ATOM 213 CG ARG A 15 -6.510 0.884 3.578 1.00 0.00 C ATOM 214 CD ARG A 15 -6.885 0.387 4.956 1.00 0.00 C ATOM 215 NE ARG A 15 -6.907 1.452 5.957 1.00 0.00 N ATOM 216 CZ ARG A 15 -6.857 1.251 7.281 1.00 0.00 C ATOM 217 NH1 ARG A 15 -6.745 0.018 7.770 1.00 0.00 N ATOM 218 NH2 ARG A 15 -6.889 2.280 8.104 1.00 0.00 N ATOM 0 H ARG A 15 -7.819 0.833 0.559 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.001 0.553 1.335 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.527 -0.641 2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.906 -1.076 2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.525 1.349 3.607 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.215 1.651 3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.867 -0.084 4.912 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.176 -0.381 5.265 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.964 2.415 5.625 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.697 -0.780 7.136 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.707 -0.129 8.779 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.952 3.228 7.733 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.851 2.128 9.112 1.00 0.00 H new ATOM 232 N CYS A 16 -4.949 -2.004 0.755 1.00 0.00 N ATOM 233 CA CYS A 16 -4.622 -3.212 0.031 1.00 0.00 C ATOM 234 C CYS A 16 -5.632 -4.283 0.317 1.00 0.00 C ATOM 235 O CYS A 16 -6.193 -4.333 1.413 1.00 0.00 O ATOM 236 CB CYS A 16 -3.263 -3.678 0.496 1.00 0.00 C ATOM 237 SG CYS A 16 -2.029 -2.371 0.414 1.00 0.00 S ATOM 0 H CYS A 16 -4.409 -1.883 1.612 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.622 -3.011 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.337 -4.041 1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.940 -4.519 -0.118 1.00 0.00 H new ATOM 242 N CYS A 17 -5.889 -5.118 -0.667 1.00 0.00 N ATOM 243 CA CYS A 17 -6.777 -6.245 -0.482 1.00 0.00 C ATOM 244 C CYS A 17 -6.051 -7.287 0.376 1.00 0.00 C ATOM 245 O CYS A 17 -4.810 -7.322 0.402 1.00 0.00 O ATOM 246 CB CYS A 17 -7.122 -6.839 -1.842 1.00 0.00 C ATOM 247 SG CYS A 17 -7.753 -5.634 -3.061 1.00 0.00 S ATOM 0 H CYS A 17 -5.495 -5.037 -1.604 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.698 -5.934 0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.232 -7.317 -2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.869 -7.621 -1.703 1.00 0.00 H new ATOM 252 N SER A 18 -6.793 -8.094 1.095 1.00 0.00 N ATOM 253 CA SER A 18 -6.213 -9.098 1.940 1.00 0.00 C ATOM 254 C SER A 18 -5.546 -10.158 1.069 1.00 0.00 C ATOM 255 O SER A 18 -6.189 -10.785 0.209 1.00 0.00 O ATOM 256 CB SER A 18 -7.278 -9.709 2.858 1.00 0.00 C ATOM 257 OG SER A 18 -6.693 -10.562 3.827 1.00 0.00 O ATOM 0 H SER A 18 -7.813 -8.070 1.108 1.00 0.00 H new ATOM 0 HA SER A 18 -5.456 -8.648 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.831 -8.913 3.357 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.997 -10.271 2.262 1.00 0.00 H new ATOM 0 HG SER A 18 -7.395 -10.936 4.400 1.00 0.00 H new ATOM 263 N GLY A 19 -4.261 -10.319 1.260 1.00 0.00 N ATOM 264 CA GLY A 19 -3.490 -11.217 0.445 1.00 0.00 C ATOM 265 C GLY A 19 -2.678 -10.442 -0.562 1.00 0.00 C ATOM 266 O GLY A 19 -1.948 -11.007 -1.376 1.00 0.00 O ATOM 0 H GLY A 19 -3.725 -9.834 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.829 -11.813 1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.153 -11.912 -0.070 1.00 0.00 H new ATOM 270 N GLN A 20 -2.814 -9.140 -0.514 1.00 0.00 N ATOM 271 CA GLN A 20 -2.095 -8.255 -1.392 1.00 0.00 C ATOM 272 C GLN A 20 -1.093 -7.453 -0.618 1.00 0.00 C ATOM 273 O GLN A 20 -0.880 -6.267 -0.876 1.00 0.00 O ATOM 274 CB GLN A 20 -3.055 -7.361 -2.157 1.00 0.00 C ATOM 275 CG GLN A 20 -3.908 -8.136 -3.130 1.00 0.00 C ATOM 276 CD GLN A 20 -3.082 -8.759 -4.234 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.057 -8.221 -4.633 1.00 0.00 O ATOM 278 NE2 GLN A 20 -3.506 -9.880 -4.721 1.00 0.00 N ATOM 0 H GLN A 20 -3.432 -8.662 0.142 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.551 -8.853 -2.123 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.699 -6.836 -1.452 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.489 -6.603 -2.698 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.448 -8.918 -2.596 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.655 -7.473 -3.566 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.365 -10.299 -4.364 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.982 -10.345 -5.462 1.00 0.00 H new ATOM 287 N GLY A 21 -0.487 -8.102 0.343 1.00 0.00 N ATOM 288 CA GLY A 21 0.524 -7.470 1.110 1.00 0.00 C ATOM 289 C GLY A 21 -0.024 -6.547 2.149 1.00 0.00 C ATOM 290 O GLY A 21 -1.178 -6.693 2.601 1.00 0.00 O ATOM 0 H GLY A 21 -0.685 -9.068 0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.135 -8.232 1.594 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.181 -6.910 0.444 1.00 0.00 H new ATOM 294 N ASN A 22 0.794 -5.623 2.532 1.00 0.00 N ATOM 295 CA ASN A 22 0.460 -4.605 3.495 1.00 0.00 C ATOM 296 C ASN A 22 0.710 -3.293 2.817 1.00 0.00 C ATOM 297 O ASN A 22 1.530 -3.234 1.893 1.00 0.00 O ATOM 298 CB ASN A 22 1.376 -4.704 4.728 1.00 0.00 C ATOM 299 CG ASN A 22 1.294 -6.033 5.467 1.00 0.00 C ATOM 300 OD1 ASN A 22 0.245 -6.686 5.512 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.399 -6.459 6.023 1.00 0.00 N ATOM 0 H ASN A 22 1.747 -5.546 2.176 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.572 -4.714 3.827 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.407 -4.540 4.414 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.122 -3.901 5.420 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.412 -7.354 6.512 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.248 -5.896 5.968 1.00 0.00 H new ATOM 308 N CYS A 23 0.028 -2.262 3.231 1.00 0.00 N ATOM 309 CA CYS A 23 0.218 -0.960 2.632 1.00 0.00 C ATOM 310 C CYS A 23 1.391 -0.288 3.300 1.00 0.00 C ATOM 311 O CYS A 23 1.269 0.251 4.413 1.00 0.00 O ATOM 312 CB CYS A 23 -1.045 -0.102 2.766 1.00 0.00 C ATOM 313 SG CYS A 23 -0.923 1.544 1.998 1.00 0.00 S ATOM 0 H CYS A 23 -0.665 -2.292 3.979 1.00 0.00 H new ATOM 0 HA CYS A 23 0.418 -1.078 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.882 -0.637 2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.275 0.021 3.824 1.00 0.00 H new ATOM 318 N VAL A 24 2.527 -0.361 2.667 1.00 0.00 N ATOM 319 CA VAL A 24 3.728 0.198 3.210 1.00 0.00 C ATOM 320 C VAL A 24 3.951 1.571 2.599 1.00 0.00 C ATOM 321 O VAL A 24 4.092 1.692 1.377 1.00 0.00 O ATOM 322 CB VAL A 24 4.964 -0.678 2.905 1.00 0.00 C ATOM 323 CG1 VAL A 24 6.201 -0.166 3.639 1.00 0.00 C ATOM 324 CG2 VAL A 24 4.708 -2.151 3.205 1.00 0.00 C ATOM 0 H VAL A 24 2.645 -0.811 1.759 1.00 0.00 H new ATOM 0 HA VAL A 24 3.609 0.257 4.292 1.00 0.00 H new ATOM 0 HB VAL A 24 5.157 -0.600 1.835 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.053 -0.803 3.404 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.414 0.856 3.324 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.020 -0.184 4.714 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.603 -2.730 2.976 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.459 -2.270 4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.879 -2.508 2.594 1.00 0.00 H new ATOM 334 N PRO A 25 3.955 2.614 3.421 1.00 0.00 N ATOM 335 CA PRO A 25 4.202 3.969 2.964 1.00 0.00 C ATOM 336 C PRO A 25 5.666 4.130 2.567 1.00 0.00 C ATOM 337 O PRO A 25 6.575 3.758 3.330 1.00 0.00 O ATOM 338 CB PRO A 25 3.872 4.853 4.177 1.00 0.00 C ATOM 339 CG PRO A 25 3.291 3.939 5.208 1.00 0.00 C ATOM 340 CD PRO A 25 3.734 2.550 4.856 1.00 0.00 C ATOM 0 HA PRO A 25 3.606 4.231 2.090 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.767 5.348 4.554 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.164 5.637 3.907 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.635 4.213 6.205 1.00 0.00 H new ATOM 0 HG3 PRO A 25 2.203 4.007 5.216 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.643 2.272 5.389 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.975 1.810 5.112 1.00 0.00 H new ATOM 348 N LEU A 26 5.897 4.662 1.393 1.00 0.00 N ATOM 349 CA LEU A 26 7.234 4.782 0.859 1.00 0.00 C ATOM 350 C LEU A 26 7.505 6.206 0.381 1.00 0.00 C ATOM 351 O LEU A 26 6.571 6.908 0.000 1.00 0.00 O ATOM 352 CB LEU A 26 7.459 3.779 -0.283 1.00 0.00 C ATOM 353 CG LEU A 26 7.376 2.295 0.075 1.00 0.00 C ATOM 354 CD1 LEU A 26 7.647 1.445 -1.147 1.00 0.00 C ATOM 355 CD2 LEU A 26 8.356 1.944 1.182 1.00 0.00 C ATOM 0 H LEU A 26 5.166 5.024 0.780 1.00 0.00 H new ATOM 0 HA LEU A 26 7.936 4.552 1.661 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.725 3.982 -1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.442 3.970 -0.714 1.00 0.00 H new ATOM 0 HG LEU A 26 6.368 2.091 0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.585 0.391 -0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.907 1.667 -1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.644 1.664 -1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.275 0.883 1.416 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.371 2.167 0.853 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.125 2.530 2.071 1.00 0.00 H new ATOM 367 N PRO A 27 8.780 6.647 0.433 1.00 0.00 N ATOM 368 CA PRO A 27 9.219 8.009 0.053 1.00 0.00 C ATOM 369 C PRO A 27 8.585 8.582 -1.234 1.00 0.00 C ATOM 370 O PRO A 27 7.791 9.521 -1.181 1.00 0.00 O ATOM 371 CB PRO A 27 10.725 7.833 -0.126 1.00 0.00 C ATOM 372 CG PRO A 27 11.085 6.807 0.882 1.00 0.00 C ATOM 373 CD PRO A 27 9.927 5.846 0.925 1.00 0.00 C ATOM 0 HA PRO A 27 8.914 8.733 0.809 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.972 7.505 -1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.260 8.767 0.046 1.00 0.00 H new ATOM 0 HG2 PRO A 27 12.007 6.295 0.606 1.00 0.00 H new ATOM 0 HG3 PRO A 27 11.252 7.261 1.859 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.106 4.976 0.294 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.752 5.476 1.935 1.00 0.00 H new ATOM 381 N PHE A 28 8.901 8.009 -2.373 1.00 0.00 N ATOM 382 CA PHE A 28 8.429 8.567 -3.631 1.00 0.00 C ATOM 383 C PHE A 28 7.193 7.880 -4.164 1.00 0.00 C ATOM 384 O PHE A 28 6.426 8.463 -4.939 1.00 0.00 O ATOM 385 CB PHE A 28 9.549 8.632 -4.679 1.00 0.00 C ATOM 386 CG PHE A 28 10.340 7.368 -4.861 1.00 0.00 C ATOM 387 CD1 PHE A 28 9.911 6.373 -5.723 1.00 0.00 C ATOM 388 CD2 PHE A 28 11.524 7.184 -4.167 1.00 0.00 C ATOM 389 CE1 PHE A 28 10.648 5.221 -5.882 1.00 0.00 C ATOM 390 CE2 PHE A 28 12.261 6.035 -4.325 1.00 0.00 C ATOM 391 CZ PHE A 28 11.825 5.055 -5.178 1.00 0.00 C ATOM 0 H PHE A 28 9.474 7.170 -2.461 1.00 0.00 H new ATOM 0 HA PHE A 28 8.125 9.591 -3.411 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.110 8.906 -5.638 1.00 0.00 H new ATOM 0 HB3 PHE A 28 10.235 9.432 -4.403 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.991 6.502 -6.275 1.00 0.00 H new ATOM 0 HD2 PHE A 28 11.872 7.953 -3.493 1.00 0.00 H new ATOM 0 HE1 PHE A 28 10.307 4.449 -6.556 1.00 0.00 H new ATOM 0 HE2 PHE A 28 13.183 5.904 -3.778 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.403 4.151 -5.300 1.00 0.00 H new ATOM 401 N LEU A 29 6.993 6.663 -3.757 1.00 0.00 N ATOM 402 CA LEU A 29 5.829 5.902 -4.200 1.00 0.00 C ATOM 403 C LEU A 29 4.591 6.231 -3.364 1.00 0.00 C ATOM 404 O LEU A 29 3.477 5.849 -3.714 1.00 0.00 O ATOM 405 CB LEU A 29 6.114 4.393 -4.175 1.00 0.00 C ATOM 406 CG LEU A 29 7.214 3.890 -5.123 1.00 0.00 C ATOM 407 CD1 LEU A 29 7.440 2.401 -4.935 1.00 0.00 C ATOM 408 CD2 LEU A 29 6.856 4.186 -6.574 1.00 0.00 C ATOM 0 H LEU A 29 7.612 6.162 -3.119 1.00 0.00 H new ATOM 0 HA LEU A 29 5.623 6.194 -5.230 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.386 4.113 -3.157 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.190 3.867 -4.414 1.00 0.00 H new ATOM 0 HG LEU A 29 8.136 4.418 -4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.222 2.063 -5.615 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.744 2.206 -3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.516 1.863 -5.149 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.649 3.821 -7.226 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.920 3.688 -6.827 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.742 5.262 -6.708 1.00 0.00 H new ATOM 420 N GLY A 30 4.793 6.922 -2.257 1.00 0.00 N ATOM 421 CA GLY A 30 3.697 7.283 -1.381 1.00 0.00 C ATOM 422 C GLY A 30 3.382 6.156 -0.441 1.00 0.00 C ATOM 423 O GLY A 30 3.594 6.249 0.765 1.00 0.00 O ATOM 0 H GLY A 30 5.709 7.244 -1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.957 8.176 -0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.815 7.527 -1.974 1.00 0.00 H new ATOM 427 N GLY A 31 2.927 5.092 -0.999 1.00 0.00 N ATOM 428 CA GLY A 31 2.628 3.912 -0.272 1.00 0.00 C ATOM 429 C GLY A 31 2.172 2.883 -1.217 1.00 0.00 C ATOM 430 O GLY A 31 1.396 3.184 -2.108 1.00 0.00 O ATOM 0 H GLY A 31 2.748 5.016 -2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.510 3.566 0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.857 4.111 0.472 1.00 0.00 H new ATOM 434 N VAL A 32 2.661 1.703 -1.078 1.00 0.00 N ATOM 435 CA VAL A 32 2.296 0.627 -1.983 1.00 0.00 C ATOM 436 C VAL A 32 2.021 -0.639 -1.229 1.00 0.00 C ATOM 437 O VAL A 32 2.516 -0.848 -0.107 1.00 0.00 O ATOM 438 CB VAL A 32 3.368 0.329 -3.092 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.556 1.500 -4.044 1.00 0.00 C ATOM 440 CG2 VAL A 32 4.698 -0.103 -2.493 1.00 0.00 C ATOM 0 H VAL A 32 3.321 1.438 -0.347 1.00 0.00 H new ATOM 0 HA VAL A 32 1.396 0.979 -2.487 1.00 0.00 H new ATOM 0 HB VAL A 32 2.979 -0.505 -3.676 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.307 1.244 -4.792 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.611 1.721 -4.540 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.885 2.375 -3.484 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.411 -0.299 -3.294 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.082 0.690 -1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.555 -1.009 -1.905 1.00 0.00 H new ATOM 450 N CYS A 33 1.212 -1.451 -1.823 1.00 0.00 N ATOM 451 CA CYS A 33 0.906 -2.741 -1.301 1.00 0.00 C ATOM 452 C CYS A 33 2.037 -3.680 -1.631 1.00 0.00 C ATOM 453 O CYS A 33 2.340 -3.912 -2.811 1.00 0.00 O ATOM 454 CB CYS A 33 -0.389 -3.226 -1.908 1.00 0.00 C ATOM 455 SG CYS A 33 -1.772 -2.127 -1.564 1.00 0.00 S ATOM 0 H CYS A 33 0.737 -1.234 -2.699 1.00 0.00 H new ATOM 0 HA CYS A 33 0.788 -2.698 -0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.266 -3.322 -2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.616 -4.220 -1.523 1.00 0.00 H new ATOM 460 N ALA A 34 2.679 -4.187 -0.615 1.00 0.00 N ATOM 461 CA ALA A 34 3.809 -5.048 -0.787 1.00 0.00 C ATOM 462 C ALA A 34 3.681 -6.224 0.136 1.00 0.00 C ATOM 463 O ALA A 34 3.379 -6.051 1.329 1.00 0.00 O ATOM 464 CB ALA A 34 5.094 -4.288 -0.501 1.00 0.00 C ATOM 0 H ALA A 34 2.430 -4.012 0.358 1.00 0.00 H new ATOM 0 HA ALA A 34 3.842 -5.403 -1.817 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.947 -4.953 -0.635 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.179 -3.446 -1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.078 -3.920 0.525 1.00 0.00 H new ATOM 470 N VAL A 35 3.850 -7.404 -0.397 1.00 0.00 N ATOM 471 CA VAL A 35 3.776 -8.599 0.389 1.00 0.00 C ATOM 472 C VAL A 35 5.169 -9.036 0.836 1.00 0.00 C ATOM 473 O VAL A 35 5.940 -9.598 0.035 1.00 0.00 O ATOM 474 CB VAL A 35 2.960 -9.757 -0.302 1.00 0.00 C ATOM 475 CG1 VAL A 35 3.505 -10.130 -1.680 1.00 0.00 C ATOM 476 CG2 VAL A 35 2.875 -10.981 0.604 1.00 0.00 C ATOM 477 OXT VAL A 35 5.516 -8.797 2.000 1.00 0.00 O ATOM 0 H VAL A 35 4.042 -7.561 -1.386 1.00 0.00 H new ATOM 0 HA VAL A 35 3.201 -8.359 1.283 1.00 0.00 H new ATOM 0 HB VAL A 35 1.953 -9.373 -0.463 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.902 -10.932 -2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.464 -9.260 -2.335 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.538 -10.464 -1.584 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.307 -11.765 0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.880 -11.343 0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.377 -10.710 1.535 1.00 0.00 H new