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+ -116:sc= 0.198 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.305 K(o=-0.31,f=-1.6) USER MOD Single : A 10 ASN : amide:sc= -0.0301 K(o=-0.03,f=-1.6!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.173 K(o=-0.17,f=-7.6!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.304 -1.891 -3.381 1.00 0.00 N ATOM 2 CA CYS A 1 -9.025 -1.985 -2.700 1.00 0.00 C ATOM 3 C CYS A 1 -7.938 -2.009 -3.748 1.00 0.00 C ATOM 4 O CYS A 1 -8.219 -2.130 -4.951 1.00 0.00 O ATOM 5 CB CYS A 1 -8.958 -3.280 -1.886 1.00 0.00 C ATOM 6 SG CYS A 1 -8.844 -4.808 -2.890 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.763 -0.991 -3.134 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.154 -1.933 -4.409 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.912 -2.682 -3.088 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.900 -1.136 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.095 -3.232 -1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.843 -3.342 -1.253 1.00 0.00 H new ATOM 13 N VAL A 2 -6.710 -1.883 -3.325 1.00 0.00 N ATOM 14 CA VAL A 2 -5.610 -1.971 -4.228 1.00 0.00 C ATOM 15 C VAL A 2 -4.828 -3.226 -4.016 1.00 0.00 C ATOM 16 O VAL A 2 -4.918 -3.868 -2.955 1.00 0.00 O ATOM 17 CB VAL A 2 -4.728 -0.704 -4.278 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.486 0.412 -4.956 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.298 -0.267 -2.894 1.00 0.00 C ATOM 0 H VAL A 2 -6.451 -1.718 -2.352 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.044 -2.027 -5.226 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.828 -0.941 -4.846 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.863 1.306 -4.991 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.746 0.111 -5.971 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.397 0.626 -4.396 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.679 0.627 -2.971 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.179 -0.048 -2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.725 -1.065 -2.422 1.00 0.00 H new ATOM 29 N LEU A 3 -4.123 -3.610 -5.045 1.00 0.00 N ATOM 30 CA LEU A 3 -3.436 -4.866 -5.072 1.00 0.00 C ATOM 31 C LEU A 3 -1.933 -4.639 -5.053 1.00 0.00 C ATOM 32 O LEU A 3 -1.491 -3.488 -5.062 1.00 0.00 O ATOM 33 CB LEU A 3 -3.816 -5.638 -6.335 1.00 0.00 C ATOM 34 CG LEU A 3 -5.312 -5.661 -6.731 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.507 -6.412 -8.030 1.00 0.00 C ATOM 36 CD2 LEU A 3 -6.180 -6.270 -5.644 1.00 0.00 C ATOM 0 H LEU A 3 -4.010 -3.054 -5.893 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.724 -5.442 -4.193 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.253 -5.218 -7.169 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.484 -6.669 -6.213 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.624 -4.625 -6.864 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.565 -6.417 -8.292 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.940 -5.923 -8.822 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.157 -7.438 -7.913 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.222 -6.266 -5.965 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.862 -7.296 -5.457 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.080 -5.686 -4.729 1.00 0.00 H new ATOM 48 N ILE A 4 -1.158 -5.714 -5.061 1.00 0.00 N ATOM 49 CA ILE A 4 0.307 -5.630 -5.034 1.00 0.00 C ATOM 50 C ILE A 4 0.873 -4.748 -6.149 1.00 0.00 C ATOM 51 O ILE A 4 0.450 -4.815 -7.312 1.00 0.00 O ATOM 52 CB ILE A 4 0.991 -7.016 -5.082 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.455 -7.854 -6.258 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.829 -7.737 -3.754 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.155 -9.179 -6.455 1.00 0.00 C ATOM 0 H ILE A 4 -1.518 -6.668 -5.086 1.00 0.00 H new ATOM 0 HA ILE A 4 0.536 -5.165 -4.075 1.00 0.00 H new ATOM 0 HB ILE A 4 2.058 -6.871 -5.250 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.608 -8.039 -6.101 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.545 -7.270 -7.174 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.317 -8.710 -3.807 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.285 -7.145 -2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.231 -7.873 -3.541 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.713 -9.701 -7.304 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.214 -9.006 -6.647 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.043 -9.787 -5.557 1.00 0.00 H new ATOM 67 N GLY A 5 1.786 -3.888 -5.775 1.00 0.00 N ATOM 68 CA GLY A 5 2.433 -3.006 -6.720 1.00 0.00 C ATOM 69 C GLY A 5 1.665 -1.722 -6.954 1.00 0.00 C ATOM 70 O GLY A 5 2.161 -0.811 -7.619 1.00 0.00 O ATOM 0 H GLY A 5 2.103 -3.778 -4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.432 -2.764 -6.357 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.556 -3.527 -7.669 1.00 0.00 H new ATOM 74 N GLN A 6 0.463 -1.649 -6.440 1.00 0.00 N ATOM 75 CA GLN A 6 -0.342 -0.449 -6.536 1.00 0.00 C ATOM 76 C GLN A 6 -0.139 0.372 -5.282 1.00 0.00 C ATOM 77 O GLN A 6 0.233 -0.171 -4.229 1.00 0.00 O ATOM 78 CB GLN A 6 -1.800 -0.822 -6.712 1.00 0.00 C ATOM 79 CG GLN A 6 -2.068 -1.538 -8.021 1.00 0.00 C ATOM 80 CD GLN A 6 -3.461 -2.107 -8.125 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.413 -1.594 -7.530 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.600 -3.151 -8.890 1.00 0.00 N ATOM 0 H GLN A 6 0.012 -2.417 -5.943 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.040 0.142 -7.401 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.110 -1.460 -5.884 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.410 0.080 -6.665 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.906 -0.843 -8.845 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.345 -2.345 -8.138 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.789 -3.547 -9.365 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.520 -3.573 -9.014 1.00 0.00 H new ATOM 91 N ARG A 7 -0.384 1.657 -5.381 1.00 0.00 N ATOM 92 CA ARG A 7 -0.104 2.552 -4.284 1.00 0.00 C ATOM 93 C ARG A 7 -1.250 2.608 -3.312 1.00 0.00 C ATOM 94 O ARG A 7 -2.426 2.529 -3.701 1.00 0.00 O ATOM 95 CB ARG A 7 0.300 3.953 -4.761 1.00 0.00 C ATOM 96 CG ARG A 7 -0.772 4.733 -5.490 1.00 0.00 C ATOM 97 CD ARG A 7 -0.205 6.029 -6.022 1.00 0.00 C ATOM 98 NE ARG A 7 0.878 5.770 -6.982 1.00 0.00 N ATOM 99 CZ ARG A 7 1.926 6.565 -7.213 1.00 0.00 C ATOM 100 NH1 ARG A 7 2.061 7.706 -6.554 1.00 0.00 N ATOM 101 NH2 ARG A 7 2.842 6.207 -8.101 1.00 0.00 N ATOM 0 H ARG A 7 -0.776 2.106 -6.209 1.00 0.00 H new ATOM 0 HA ARG A 7 0.757 2.142 -3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.620 4.533 -3.895 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.164 3.858 -5.418 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.170 4.137 -6.312 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.603 4.941 -4.816 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.994 6.606 -6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.172 6.633 -5.196 1.00 0.00 H new ATOM 0 HE ARG A 7 0.824 4.905 -7.520 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.362 7.983 -5.865 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.864 8.308 -6.736 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.746 5.326 -8.606 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.643 6.812 -8.279 1.00 0.00 H new ATOM 115 N CYS A 8 -0.905 2.760 -2.073 1.00 0.00 N ATOM 116 CA CYS A 8 -1.837 2.686 -0.992 1.00 0.00 C ATOM 117 C CYS A 8 -1.610 3.762 0.032 1.00 0.00 C ATOM 118 O CYS A 8 -0.515 4.362 0.141 1.00 0.00 O ATOM 119 CB CYS A 8 -1.754 1.294 -0.342 1.00 0.00 C ATOM 120 SG CYS A 8 -2.490 1.092 1.331 1.00 0.00 S ATOM 0 H CYS A 8 0.054 2.943 -1.778 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.836 2.846 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.238 0.582 -1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.703 1.013 -0.283 1.00 0.00 H new ATOM 125 N ASP A 9 -2.637 3.985 0.770 1.00 0.00 N ATOM 126 CA ASP A 9 -2.670 4.900 1.873 1.00 0.00 C ATOM 127 C ASP A 9 -3.690 4.373 2.856 1.00 0.00 C ATOM 128 O ASP A 9 -4.869 4.251 2.539 1.00 0.00 O ATOM 129 CB ASP A 9 -3.057 6.298 1.440 1.00 0.00 C ATOM 130 CG ASP A 9 -2.804 7.286 2.541 1.00 0.00 C ATOM 131 OD1 ASP A 9 -1.692 7.824 2.604 1.00 0.00 O ATOM 132 OD2 ASP A 9 -3.695 7.539 3.373 1.00 0.00 O ATOM 0 H ASP A 9 -3.529 3.513 0.620 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.677 4.969 2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.488 6.580 0.554 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.111 6.319 1.162 1.00 0.00 H new ATOM 137 N ASN A 10 -3.221 4.050 4.026 1.00 0.00 N ATOM 138 CA ASN A 10 -4.010 3.393 5.064 1.00 0.00 C ATOM 139 C ASN A 10 -5.165 4.226 5.566 1.00 0.00 C ATOM 140 O ASN A 10 -6.258 3.711 5.783 1.00 0.00 O ATOM 141 CB ASN A 10 -3.135 3.001 6.263 1.00 0.00 C ATOM 142 CG ASN A 10 -2.063 1.991 5.932 1.00 0.00 C ATOM 143 OD1 ASN A 10 -2.300 0.794 5.973 1.00 0.00 O ATOM 144 ND2 ASN A 10 -0.868 2.454 5.648 1.00 0.00 N ATOM 0 H ASN A 10 -2.258 4.234 4.306 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.421 2.505 4.585 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.664 3.898 6.666 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.772 2.596 7.049 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.104 1.807 5.453 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.704 3.460 5.622 1.00 0.00 H new ATOM 151 N ASP A 11 -4.935 5.489 5.784 1.00 0.00 N ATOM 152 CA ASP A 11 -5.965 6.321 6.380 1.00 0.00 C ATOM 153 C ASP A 11 -6.844 7.023 5.364 1.00 0.00 C ATOM 154 O ASP A 11 -8.051 7.185 5.581 1.00 0.00 O ATOM 155 CB ASP A 11 -5.390 7.308 7.406 1.00 0.00 C ATOM 156 CG ASP A 11 -4.817 6.609 8.626 1.00 0.00 C ATOM 157 OD1 ASP A 11 -5.585 6.249 9.541 1.00 0.00 O ATOM 158 OD2 ASP A 11 -3.591 6.394 8.693 1.00 0.00 O ATOM 0 H ASP A 11 -4.061 5.968 5.566 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.618 5.631 6.914 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.610 7.905 6.934 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.173 7.998 7.721 1.00 0.00 H new ATOM 163 N ARG A 12 -6.270 7.432 4.261 1.00 0.00 N ATOM 164 CA ARG A 12 -7.009 8.212 3.277 1.00 0.00 C ATOM 165 C ARG A 12 -7.479 7.385 2.090 1.00 0.00 C ATOM 166 O ARG A 12 -8.339 7.825 1.320 1.00 0.00 O ATOM 167 CB ARG A 12 -6.160 9.374 2.812 1.00 0.00 C ATOM 168 CG ARG A 12 -5.804 10.323 3.930 1.00 0.00 C ATOM 169 CD ARG A 12 -4.694 11.262 3.526 1.00 0.00 C ATOM 170 NE ARG A 12 -3.440 10.539 3.305 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.219 11.077 3.381 1.00 0.00 C ATOM 172 NH1 ARG A 12 -2.063 12.355 3.699 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.162 10.330 3.154 1.00 0.00 N ATOM 0 H ARG A 12 -5.298 7.244 4.014 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.910 8.581 3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.244 8.991 2.361 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.694 9.920 2.034 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.685 10.900 4.213 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.499 9.754 4.808 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.976 11.792 2.616 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.551 12.014 4.302 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.503 9.547 3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.879 12.937 3.888 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.127 12.756 3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.275 9.343 2.921 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.228 10.737 3.211 1.00 0.00 H new ATOM 187 N GLY A 13 -6.928 6.202 1.941 1.00 0.00 N ATOM 188 CA GLY A 13 -7.295 5.350 0.837 1.00 0.00 C ATOM 189 C GLY A 13 -6.442 5.643 -0.387 1.00 0.00 C ATOM 190 O GLY A 13 -5.914 6.756 -0.521 1.00 0.00 O ATOM 0 H GLY A 13 -6.226 5.810 2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.177 4.305 1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.347 5.497 0.594 1.00 0.00 H new ATOM 194 N PRO A 14 -6.281 4.697 -1.307 1.00 0.00 N ATOM 195 CA PRO A 14 -6.892 3.372 -1.215 1.00 0.00 C ATOM 196 C PRO A 14 -6.042 2.407 -0.377 1.00 0.00 C ATOM 197 O PRO A 14 -4.851 2.627 -0.184 1.00 0.00 O ATOM 198 CB PRO A 14 -6.928 2.927 -2.672 1.00 0.00 C ATOM 199 CG PRO A 14 -5.732 3.571 -3.295 1.00 0.00 C ATOM 200 CD PRO A 14 -5.476 4.842 -2.531 1.00 0.00 C ATOM 0 HA PRO A 14 -7.867 3.387 -0.728 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.882 1.841 -2.756 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.849 3.245 -3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.867 2.909 -3.246 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.912 3.783 -4.349 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.418 4.961 -2.300 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.777 5.719 -3.104 1.00 0.00 H new ATOM 208 N ARG A 15 -6.658 1.366 0.115 1.00 0.00 N ATOM 209 CA ARG A 15 -5.972 0.396 0.944 1.00 0.00 C ATOM 210 C ARG A 15 -5.866 -0.924 0.218 1.00 0.00 C ATOM 211 O ARG A 15 -6.677 -1.230 -0.667 1.00 0.00 O ATOM 212 CB ARG A 15 -6.705 0.188 2.255 1.00 0.00 C ATOM 213 CG ARG A 15 -6.931 1.451 3.057 1.00 0.00 C ATOM 214 CD ARG A 15 -7.453 1.112 4.431 1.00 0.00 C ATOM 215 NE ARG A 15 -8.650 0.275 4.376 1.00 0.00 N ATOM 216 CZ ARG A 15 -8.888 -0.767 5.179 1.00 0.00 C ATOM 217 NH1 ARG A 15 -8.014 -1.099 6.132 1.00 0.00 N ATOM 218 NH2 ARG A 15 -9.994 -1.480 5.026 1.00 0.00 N ATOM 0 H ARG A 15 -7.645 1.162 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.974 0.780 1.156 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.671 -0.273 2.047 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.140 -0.517 2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.998 2.008 3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.641 2.096 2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.677 0.596 4.996 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.680 2.032 4.969 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.355 0.502 3.674 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.158 -0.556 6.251 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.202 -1.895 6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.663 -1.234 4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.177 -2.275 5.638 1.00 0.00 H new ATOM 232 N CYS A 16 -4.885 -1.692 0.596 1.00 0.00 N ATOM 233 CA CYS A 16 -4.574 -2.968 -0.019 1.00 0.00 C ATOM 234 C CYS A 16 -5.527 -4.035 0.464 1.00 0.00 C ATOM 235 O CYS A 16 -5.929 -4.028 1.635 1.00 0.00 O ATOM 236 CB CYS A 16 -3.169 -3.374 0.402 1.00 0.00 C ATOM 237 SG CYS A 16 -1.926 -2.094 0.121 1.00 0.00 S ATOM 0 H CYS A 16 -4.256 -1.449 1.362 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.656 -2.869 -1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.178 -3.633 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.882 -4.273 -0.144 1.00 0.00 H new ATOM 242 N CYS A 17 -5.926 -4.937 -0.429 1.00 0.00 N ATOM 243 CA CYS A 17 -6.706 -6.092 0.023 1.00 0.00 C ATOM 244 C CYS A 17 -5.867 -7.019 0.904 1.00 0.00 C ATOM 245 O CYS A 17 -4.643 -7.033 0.773 1.00 0.00 O ATOM 246 CB CYS A 17 -7.380 -6.858 -1.121 1.00 0.00 C ATOM 247 SG CYS A 17 -9.074 -6.281 -1.532 1.00 0.00 S ATOM 0 H CYS A 17 -5.734 -4.899 -1.430 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.518 -5.690 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.757 -6.778 -2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.424 -7.915 -0.857 1.00 0.00 H new ATOM 252 N SER A 18 -6.511 -7.758 1.792 1.00 0.00 N ATOM 253 CA SER A 18 -5.844 -8.585 2.803 1.00 0.00 C ATOM 254 C SER A 18 -4.723 -9.483 2.246 1.00 0.00 C ATOM 255 O SER A 18 -3.604 -9.496 2.782 1.00 0.00 O ATOM 256 CB SER A 18 -6.895 -9.388 3.580 1.00 0.00 C ATOM 257 OG SER A 18 -7.815 -10.014 2.687 1.00 0.00 O ATOM 0 H SER A 18 -7.529 -7.806 1.837 1.00 0.00 H new ATOM 0 HA SER A 18 -5.329 -7.907 3.483 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.403 -10.144 4.191 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.433 -8.728 4.261 1.00 0.00 H new ATOM 0 HG SER A 18 -8.476 -10.522 3.202 1.00 0.00 H new ATOM 263 N GLY A 19 -4.995 -10.169 1.151 1.00 0.00 N ATOM 264 CA GLY A 19 -4.002 -11.050 0.571 1.00 0.00 C ATOM 265 C GLY A 19 -3.128 -10.352 -0.458 1.00 0.00 C ATOM 266 O GLY A 19 -2.360 -10.993 -1.180 1.00 0.00 O ATOM 0 H GLY A 19 -5.884 -10.134 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.372 -11.452 1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.503 -11.897 0.102 1.00 0.00 H new ATOM 270 N GLN A 20 -3.214 -9.047 -0.508 1.00 0.00 N ATOM 271 CA GLN A 20 -2.477 -8.254 -1.461 1.00 0.00 C ATOM 272 C GLN A 20 -1.316 -7.538 -0.813 1.00 0.00 C ATOM 273 O GLN A 20 -1.003 -6.391 -1.147 1.00 0.00 O ATOM 274 CB GLN A 20 -3.395 -7.271 -2.167 1.00 0.00 C ATOM 275 CG GLN A 20 -4.351 -7.929 -3.137 1.00 0.00 C ATOM 276 CD GLN A 20 -3.625 -8.629 -4.277 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.521 -8.240 -4.663 1.00 0.00 O ATOM 278 NE2 GLN A 20 -4.234 -9.626 -4.836 1.00 0.00 N ATOM 0 H GLN A 20 -3.804 -8.499 0.118 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.064 -8.935 -2.206 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.968 -6.721 -1.421 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.789 -6.542 -2.705 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.967 -8.652 -2.603 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.025 -7.177 -3.546 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.147 -9.923 -4.492 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.800 -10.114 -5.620 1.00 0.00 H new ATOM 287 N GLY A 21 -0.689 -8.203 0.118 1.00 0.00 N ATOM 288 CA GLY A 21 0.458 -7.642 0.746 1.00 0.00 C ATOM 289 C GLY A 21 0.102 -6.789 1.920 1.00 0.00 C ATOM 290 O GLY A 21 -0.984 -6.919 2.513 1.00 0.00 O ATOM 0 H GLY A 21 -0.957 -9.129 0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.121 -8.444 1.070 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.011 -7.045 0.021 1.00 0.00 H new ATOM 294 N ASN A 22 0.999 -5.939 2.261 1.00 0.00 N ATOM 295 CA ASN A 22 0.850 -5.028 3.351 1.00 0.00 C ATOM 296 C ASN A 22 1.009 -3.656 2.786 1.00 0.00 C ATOM 297 O ASN A 22 1.728 -3.482 1.788 1.00 0.00 O ATOM 298 CB ASN A 22 1.946 -5.267 4.399 1.00 0.00 C ATOM 299 CG ASN A 22 1.938 -6.662 4.992 1.00 0.00 C ATOM 300 OD1 ASN A 22 1.256 -6.924 5.975 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.711 -7.560 4.417 1.00 0.00 N ATOM 0 H ASN A 22 1.892 -5.850 1.776 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.119 -5.160 3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.918 -5.083 3.942 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.830 -4.541 5.203 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.755 -8.509 4.789 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.266 -7.307 3.599 1.00 0.00 H new ATOM 308 N CYS A 23 0.353 -2.696 3.367 1.00 0.00 N ATOM 309 CA CYS A 23 0.464 -1.344 2.896 1.00 0.00 C ATOM 310 C CYS A 23 1.706 -0.727 3.525 1.00 0.00 C ATOM 311 O CYS A 23 1.691 -0.287 4.683 1.00 0.00 O ATOM 312 CB CYS A 23 -0.803 -0.546 3.255 1.00 0.00 C ATOM 313 SG CYS A 23 -0.874 1.146 2.568 1.00 0.00 S ATOM 0 H CYS A 23 -0.265 -2.822 4.168 1.00 0.00 H new ATOM 0 HA CYS A 23 0.558 -1.324 1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.674 -1.100 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.879 -0.484 4.341 1.00 0.00 H new ATOM 318 N VAL A 24 2.779 -0.737 2.782 1.00 0.00 N ATOM 319 CA VAL A 24 4.044 -0.233 3.247 1.00 0.00 C ATOM 320 C VAL A 24 4.322 1.128 2.600 1.00 0.00 C ATOM 321 O VAL A 24 4.260 1.269 1.376 1.00 0.00 O ATOM 322 CB VAL A 24 5.205 -1.267 2.989 1.00 0.00 C ATOM 323 CG1 VAL A 24 5.330 -1.654 1.522 1.00 0.00 C ATOM 324 CG2 VAL A 24 6.538 -0.765 3.527 1.00 0.00 C ATOM 0 H VAL A 24 2.801 -1.098 1.828 1.00 0.00 H new ATOM 0 HA VAL A 24 3.998 -0.093 4.327 1.00 0.00 H new ATOM 0 HB VAL A 24 4.933 -2.168 3.539 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.145 -2.368 1.402 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.398 -2.107 1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.537 -0.764 0.927 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.312 -1.506 3.330 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.799 0.172 3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.458 -0.601 4.602 1.00 0.00 H new ATOM 334 N PRO A 25 4.574 2.158 3.417 1.00 0.00 N ATOM 335 CA PRO A 25 4.784 3.516 2.929 1.00 0.00 C ATOM 336 C PRO A 25 6.071 3.665 2.114 1.00 0.00 C ATOM 337 O PRO A 25 7.116 3.079 2.446 1.00 0.00 O ATOM 338 CB PRO A 25 4.847 4.365 4.200 1.00 0.00 C ATOM 339 CG PRO A 25 5.221 3.415 5.285 1.00 0.00 C ATOM 340 CD PRO A 25 4.668 2.077 4.888 1.00 0.00 C ATOM 0 HA PRO A 25 3.989 3.817 2.247 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.583 5.163 4.104 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.887 4.839 4.405 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.304 3.368 5.404 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.809 3.737 6.242 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.322 1.264 5.203 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.694 1.896 5.342 1.00 0.00 H new ATOM 348 N LEU A 26 5.992 4.457 1.075 1.00 0.00 N ATOM 349 CA LEU A 26 7.096 4.689 0.181 1.00 0.00 C ATOM 350 C LEU A 26 7.429 6.166 0.117 1.00 0.00 C ATOM 351 O LEU A 26 6.529 6.998 0.273 1.00 0.00 O ATOM 352 CB LEU A 26 6.789 4.198 -1.233 1.00 0.00 C ATOM 353 CG LEU A 26 6.544 2.716 -1.422 1.00 0.00 C ATOM 354 CD1 LEU A 26 6.272 2.438 -2.882 1.00 0.00 C ATOM 355 CD2 LEU A 26 7.728 1.890 -0.933 1.00 0.00 C ATOM 0 H LEU A 26 5.145 4.966 0.823 1.00 0.00 H new ATOM 0 HA LEU A 26 7.945 4.130 0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.909 4.732 -1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.620 4.486 -1.877 1.00 0.00 H new ATOM 0 HG LEU A 26 5.677 2.427 -0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.095 1.372 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.392 2.997 -3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.132 2.745 -3.477 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.519 0.831 -1.083 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.621 2.167 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.891 2.081 0.128 1.00 0.00 H new ATOM 367 N PRO A 27 8.698 6.512 -0.094 1.00 0.00 N ATOM 368 CA PRO A 27 9.168 7.907 -0.141 1.00 0.00 C ATOM 369 C PRO A 27 8.334 8.831 -1.057 1.00 0.00 C ATOM 370 O PRO A 27 7.658 9.752 -0.578 1.00 0.00 O ATOM 371 CB PRO A 27 10.587 7.773 -0.684 1.00 0.00 C ATOM 372 CG PRO A 27 11.032 6.430 -0.243 1.00 0.00 C ATOM 373 CD PRO A 27 9.812 5.560 -0.275 1.00 0.00 C ATOM 0 HA PRO A 27 9.091 8.375 0.840 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.605 7.860 -1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.237 8.555 -0.291 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.807 6.040 -0.902 1.00 0.00 H new ATOM 0 HG3 PRO A 27 11.457 6.469 0.760 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.729 5.021 -1.219 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.833 4.812 0.518 1.00 0.00 H new ATOM 381 N PHE A 28 8.341 8.551 -2.346 1.00 0.00 N ATOM 382 CA PHE A 28 7.690 9.418 -3.321 1.00 0.00 C ATOM 383 C PHE A 28 6.311 8.909 -3.661 1.00 0.00 C ATOM 384 O PHE A 28 5.366 9.682 -3.786 1.00 0.00 O ATOM 385 CB PHE A 28 8.505 9.484 -4.618 1.00 0.00 C ATOM 386 CG PHE A 28 9.941 9.862 -4.439 1.00 0.00 C ATOM 387 CD1 PHE A 28 10.314 11.182 -4.276 1.00 0.00 C ATOM 388 CD2 PHE A 28 10.923 8.885 -4.441 1.00 0.00 C ATOM 389 CE1 PHE A 28 11.640 11.521 -4.116 1.00 0.00 C ATOM 390 CE2 PHE A 28 12.245 9.216 -4.284 1.00 0.00 C ATOM 391 CZ PHE A 28 12.606 10.533 -4.120 1.00 0.00 C ATOM 0 H PHE A 28 8.791 7.728 -2.748 1.00 0.00 H new ATOM 0 HA PHE A 28 7.619 10.409 -2.872 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.458 8.512 -5.109 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.036 10.203 -5.289 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.560 11.955 -4.274 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.644 7.849 -4.568 1.00 0.00 H new ATOM 0 HE1 PHE A 28 11.923 12.555 -3.988 1.00 0.00 H new ATOM 0 HE2 PHE A 28 13.001 8.444 -4.289 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.646 10.795 -3.994 1.00 0.00 H new ATOM 401 N LEU A 29 6.199 7.601 -3.792 1.00 0.00 N ATOM 402 CA LEU A 29 4.956 6.962 -4.231 1.00 0.00 C ATOM 403 C LEU A 29 3.905 6.838 -3.128 1.00 0.00 C ATOM 404 O LEU A 29 2.827 6.285 -3.350 1.00 0.00 O ATOM 405 CB LEU A 29 5.216 5.600 -4.919 1.00 0.00 C ATOM 406 CG LEU A 29 5.769 5.626 -6.374 1.00 0.00 C ATOM 407 CD1 LEU A 29 7.141 6.286 -6.482 1.00 0.00 C ATOM 408 CD2 LEU A 29 5.808 4.219 -6.948 1.00 0.00 C ATOM 0 H LEU A 29 6.958 6.947 -3.600 1.00 0.00 H new ATOM 0 HA LEU A 29 4.532 7.638 -4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.918 5.040 -4.302 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.280 5.041 -4.924 1.00 0.00 H new ATOM 0 HG LEU A 29 5.084 6.240 -6.959 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.471 6.272 -7.521 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.077 7.317 -6.135 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.857 5.740 -5.867 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.197 4.252 -7.966 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.454 3.593 -6.333 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.801 3.802 -6.958 1.00 0.00 H new ATOM 420 N GLY A 30 4.223 7.321 -1.944 1.00 0.00 N ATOM 421 CA GLY A 30 3.267 7.313 -0.858 1.00 0.00 C ATOM 422 C GLY A 30 3.286 6.018 -0.099 1.00 0.00 C ATOM 423 O GLY A 30 3.668 5.974 1.068 1.00 0.00 O ATOM 0 H GLY A 30 5.132 7.722 -1.711 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.486 8.135 -0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.267 7.486 -1.255 1.00 0.00 H new ATOM 427 N GLY A 31 2.909 4.975 -0.751 1.00 0.00 N ATOM 428 CA GLY A 31 2.888 3.677 -0.155 1.00 0.00 C ATOM 429 C GLY A 31 2.497 2.675 -1.167 1.00 0.00 C ATOM 430 O GLY A 31 1.924 3.045 -2.173 1.00 0.00 O ATOM 0 H GLY A 31 2.602 4.994 -1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.871 3.436 0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.186 3.660 0.679 1.00 0.00 H new ATOM 434 N VAL A 32 2.791 1.436 -0.933 1.00 0.00 N ATOM 435 CA VAL A 32 2.474 0.401 -1.894 1.00 0.00 C ATOM 436 C VAL A 32 2.044 -0.852 -1.176 1.00 0.00 C ATOM 437 O VAL A 32 2.344 -1.047 0.007 1.00 0.00 O ATOM 438 CB VAL A 32 3.705 0.085 -2.810 1.00 0.00 C ATOM 439 CG1 VAL A 32 4.820 -0.634 -2.074 1.00 0.00 C ATOM 440 CG2 VAL A 32 3.333 -0.667 -4.074 1.00 0.00 C ATOM 0 H VAL A 32 3.252 1.105 -0.085 1.00 0.00 H new ATOM 0 HA VAL A 32 1.660 0.761 -2.523 1.00 0.00 H new ATOM 0 HB VAL A 32 4.082 1.062 -3.111 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.645 -0.826 -2.760 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.171 -0.013 -1.249 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.447 -1.580 -1.683 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.231 -0.854 -4.663 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.868 -1.617 -3.809 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.632 -0.071 -4.659 1.00 0.00 H new ATOM 450 N CYS A 33 1.333 -1.650 -1.877 1.00 0.00 N ATOM 451 CA CYS A 33 0.924 -2.942 -1.411 1.00 0.00 C ATOM 452 C CYS A 33 2.016 -3.907 -1.778 1.00 0.00 C ATOM 453 O CYS A 33 2.225 -4.188 -2.969 1.00 0.00 O ATOM 454 CB CYS A 33 -0.368 -3.337 -2.091 1.00 0.00 C ATOM 455 SG CYS A 33 -1.681 -2.122 -1.875 1.00 0.00 S ATOM 0 H CYS A 33 1.005 -1.428 -2.817 1.00 0.00 H new ATOM 0 HA CYS A 33 0.757 -2.940 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.183 -3.478 -3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.701 -4.297 -1.696 1.00 0.00 H new ATOM 460 N ALA A 34 2.746 -4.373 -0.794 1.00 0.00 N ATOM 461 CA ALA A 34 3.877 -5.221 -1.043 1.00 0.00 C ATOM 462 C ALA A 34 4.078 -6.165 0.105 1.00 0.00 C ATOM 463 O ALA A 34 3.521 -5.967 1.185 1.00 0.00 O ATOM 464 CB ALA A 34 5.127 -4.379 -1.248 1.00 0.00 C ATOM 0 H ALA A 34 2.572 -4.175 0.191 1.00 0.00 H new ATOM 0 HA ALA A 34 3.688 -5.800 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.979 -5.032 -1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.983 -3.716 -2.101 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.316 -3.785 -0.354 1.00 0.00 H new ATOM 470 N VAL A 35 4.843 -7.182 -0.126 1.00 0.00 N ATOM 471 CA VAL A 35 5.145 -8.149 0.879 1.00 0.00 C ATOM 472 C VAL A 35 6.537 -8.735 0.628 1.00 0.00 C ATOM 473 O VAL A 35 6.714 -9.571 -0.279 1.00 0.00 O ATOM 474 CB VAL A 35 4.012 -9.236 1.028 1.00 0.00 C ATOM 475 CG1 VAL A 35 3.693 -9.960 -0.277 1.00 0.00 C ATOM 476 CG2 VAL A 35 4.333 -10.224 2.133 1.00 0.00 C ATOM 477 OXT VAL A 35 7.488 -8.309 1.302 1.00 0.00 O ATOM 0 H VAL A 35 5.281 -7.367 -1.028 1.00 0.00 H new ATOM 0 HA VAL A 35 5.171 -7.654 1.850 1.00 0.00 H new ATOM 0 HB VAL A 35 3.110 -8.690 1.304 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.906 -10.694 -0.103 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.358 -9.238 -1.021 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.587 -10.467 -0.640 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.531 -10.959 2.208 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.271 -10.732 1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.428 -9.693 3.080 1.00 0.00 H new TER 487 VAL A 35