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+ -131:sc= 0.159 (180deg=0.00815) USER MOD Single : A 6 GLN : amide:sc= -1.14 K(o=-1.1,f=-2.4) USER MOD Single : A 10 ASN : amide:sc= -0.0118 K(o=-0.012,f=-0.56) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0412 USER MOD Single : A 20 GLN : amide:sc= -0.613 K(o=-0.61,f=-8.1!) USER MOD Single : A 22 ASN : amide:sc= 0.00514 K(o=0.0051,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.511 -1.878 -3.757 1.00 0.00 N ATOM 2 CA CYS A 1 -9.239 -2.113 -3.084 1.00 0.00 C ATOM 3 C CYS A 1 -8.128 -2.161 -4.128 1.00 0.00 C ATOM 4 O CYS A 1 -8.405 -2.233 -5.339 1.00 0.00 O ATOM 5 CB CYS A 1 -9.301 -3.437 -2.301 1.00 0.00 C ATOM 6 SG CYS A 1 -9.629 -4.923 -3.316 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.019 -1.106 -3.280 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.336 -1.616 -4.748 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.086 -2.744 -3.724 1.00 0.00 H new ATOM 0 HA CYS A 1 -9.035 -1.306 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.356 -3.576 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.078 -3.356 -1.541 1.00 0.00 H new ATOM 13 N VAL A 2 -6.886 -2.091 -3.689 1.00 0.00 N ATOM 14 CA VAL A 2 -5.747 -2.123 -4.592 1.00 0.00 C ATOM 15 C VAL A 2 -4.890 -3.348 -4.351 1.00 0.00 C ATOM 16 O VAL A 2 -4.960 -3.973 -3.286 1.00 0.00 O ATOM 17 CB VAL A 2 -4.897 -0.833 -4.512 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.706 0.349 -4.983 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.381 -0.586 -3.109 1.00 0.00 C ATOM 0 H VAL A 2 -6.637 -2.011 -2.703 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.150 -2.180 -5.603 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.033 -0.964 -5.163 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.099 1.252 -4.923 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.017 0.189 -6.015 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.587 0.461 -4.352 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.789 0.329 -3.095 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.223 -0.484 -2.424 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.759 -1.425 -2.797 1.00 0.00 H new ATOM 29 N LEU A 3 -4.108 -3.696 -5.344 1.00 0.00 N ATOM 30 CA LEU A 3 -3.301 -4.891 -5.288 1.00 0.00 C ATOM 31 C LEU A 3 -1.837 -4.550 -5.056 1.00 0.00 C ATOM 32 O LEU A 3 -1.481 -3.376 -4.920 1.00 0.00 O ATOM 33 CB LEU A 3 -3.426 -5.701 -6.583 1.00 0.00 C ATOM 34 CG LEU A 3 -4.833 -6.114 -7.029 1.00 0.00 C ATOM 35 CD1 LEU A 3 -4.774 -6.801 -8.383 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.480 -7.034 -6.010 1.00 0.00 C ATOM 0 H LEU A 3 -4.013 -3.163 -6.208 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.668 -5.489 -4.454 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.976 -5.120 -7.388 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.830 -6.607 -6.472 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.440 -5.212 -7.111 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.780 -7.090 -8.689 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.353 -6.117 -9.120 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.147 -7.690 -8.313 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.477 -7.311 -6.352 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.873 -7.932 -5.894 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.555 -6.520 -5.052 1.00 0.00 H new ATOM 48 N ILE A 4 -1.000 -5.570 -5.032 1.00 0.00 N ATOM 49 CA ILE A 4 0.441 -5.417 -4.842 1.00 0.00 C ATOM 50 C ILE A 4 1.077 -4.478 -5.881 1.00 0.00 C ATOM 51 O ILE A 4 0.722 -4.498 -7.066 1.00 0.00 O ATOM 52 CB ILE A 4 1.170 -6.790 -4.859 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.804 -7.591 -6.131 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.851 -7.577 -3.592 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.485 -8.942 -6.247 1.00 0.00 C ATOM 0 H ILE A 4 -1.298 -6.539 -5.144 1.00 0.00 H new ATOM 0 HA ILE A 4 0.566 -4.963 -3.859 1.00 0.00 H new ATOM 0 HB ILE A 4 2.245 -6.613 -4.882 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.276 -7.740 -6.152 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.060 -6.994 -7.006 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.369 -8.536 -3.619 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.180 -7.012 -2.720 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.224 -7.747 -3.530 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.169 -9.431 -7.168 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.566 -8.804 -6.262 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.210 -9.563 -5.394 1.00 0.00 H new ATOM 67 N GLY A 5 1.964 -3.625 -5.414 1.00 0.00 N ATOM 68 CA GLY A 5 2.684 -2.711 -6.282 1.00 0.00 C ATOM 69 C GLY A 5 1.971 -1.396 -6.487 1.00 0.00 C ATOM 70 O GLY A 5 2.562 -0.419 -6.972 1.00 0.00 O ATOM 0 H GLY A 5 2.207 -3.544 -4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.670 -2.520 -5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.840 -3.187 -7.250 1.00 0.00 H new ATOM 74 N GLN A 6 0.720 -1.359 -6.125 1.00 0.00 N ATOM 75 CA GLN A 6 -0.090 -0.185 -6.292 1.00 0.00 C ATOM 76 C GLN A 6 0.035 0.726 -5.097 1.00 0.00 C ATOM 77 O GLN A 6 0.442 0.302 -4.016 1.00 0.00 O ATOM 78 CB GLN A 6 -1.530 -0.593 -6.532 1.00 0.00 C ATOM 79 CG GLN A 6 -1.706 -1.353 -7.830 1.00 0.00 C ATOM 80 CD GLN A 6 -3.099 -1.873 -8.032 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.075 -1.295 -7.562 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.208 -2.966 -8.728 1.00 0.00 N ATOM 0 H GLN A 6 0.230 -2.148 -5.703 1.00 0.00 H new ATOM 0 HA GLN A 6 0.261 0.373 -7.160 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.873 -1.212 -5.703 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.159 0.297 -6.547 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.446 -0.700 -8.663 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.007 -2.189 -7.850 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.374 -3.418 -9.102 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.128 -3.372 -8.900 1.00 0.00 H new ATOM 91 N ARG A 7 -0.355 1.954 -5.303 1.00 0.00 N ATOM 92 CA ARG A 7 -0.240 3.015 -4.332 1.00 0.00 C ATOM 93 C ARG A 7 -1.435 2.973 -3.411 1.00 0.00 C ATOM 94 O ARG A 7 -2.580 3.026 -3.865 1.00 0.00 O ATOM 95 CB ARG A 7 -0.209 4.349 -5.086 1.00 0.00 C ATOM 96 CG ARG A 7 -0.252 5.590 -4.220 1.00 0.00 C ATOM 97 CD ARG A 7 -0.383 6.831 -5.084 1.00 0.00 C ATOM 98 NE ARG A 7 -0.610 8.038 -4.289 1.00 0.00 N ATOM 99 CZ ARG A 7 -1.457 9.032 -4.627 1.00 0.00 C ATOM 100 NH1 ARG A 7 -2.115 8.988 -5.784 1.00 0.00 N ATOM 101 NH2 ARG A 7 -1.635 10.069 -3.812 1.00 0.00 N ATOM 0 H ARG A 7 -0.777 2.257 -6.181 1.00 0.00 H new ATOM 0 HA ARG A 7 0.668 2.901 -3.740 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.696 4.382 -5.693 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.055 4.377 -5.773 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.092 5.530 -3.528 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.654 5.652 -3.617 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.522 6.955 -5.678 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.208 6.699 -5.784 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.091 8.135 -3.417 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.979 8.201 -6.418 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.755 9.742 -6.036 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.130 10.115 -2.927 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.277 10.818 -4.072 1.00 0.00 H new ATOM 115 N CYS A 8 -1.178 2.868 -2.147 1.00 0.00 N ATOM 116 CA CYS A 8 -2.223 2.748 -1.176 1.00 0.00 C ATOM 117 C CYS A 8 -1.970 3.658 0.012 1.00 0.00 C ATOM 118 O CYS A 8 -0.866 4.216 0.172 1.00 0.00 O ATOM 119 CB CYS A 8 -2.303 1.306 -0.697 1.00 0.00 C ATOM 120 SG CYS A 8 -0.787 0.711 0.105 1.00 0.00 S ATOM 0 H CYS A 8 -0.236 2.863 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.163 3.042 -1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.133 1.212 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.528 0.663 -1.548 1.00 0.00 H new ATOM 125 N ASP A 9 -2.980 3.811 0.827 1.00 0.00 N ATOM 126 CA ASP A 9 -2.904 4.566 2.062 1.00 0.00 C ATOM 127 C ASP A 9 -3.812 3.910 3.057 1.00 0.00 C ATOM 128 O ASP A 9 -4.976 3.627 2.772 1.00 0.00 O ATOM 129 CB ASP A 9 -3.302 6.032 1.891 1.00 0.00 C ATOM 130 CG ASP A 9 -3.151 6.793 3.194 1.00 0.00 C ATOM 131 OD1 ASP A 9 -2.054 7.314 3.475 1.00 0.00 O ATOM 132 OD2 ASP A 9 -4.103 6.862 3.981 1.00 0.00 O ATOM 0 H ASP A 9 -3.901 3.408 0.652 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.868 4.566 2.400 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.682 6.493 1.123 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.334 6.094 1.547 1.00 0.00 H new ATOM 137 N ASN A 10 -3.270 3.679 4.223 1.00 0.00 N ATOM 138 CA ASN A 10 -3.917 2.904 5.267 1.00 0.00 C ATOM 139 C ASN A 10 -5.153 3.572 5.816 1.00 0.00 C ATOM 140 O ASN A 10 -6.140 2.909 6.107 1.00 0.00 O ATOM 141 CB ASN A 10 -2.960 2.645 6.432 1.00 0.00 C ATOM 142 CG ASN A 10 -1.686 1.941 6.040 1.00 0.00 C ATOM 143 OD1 ASN A 10 -1.625 0.720 6.002 1.00 0.00 O ATOM 144 ND2 ASN A 10 -0.646 2.703 5.779 1.00 0.00 N ATOM 0 H ASN A 10 -2.348 4.028 4.486 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.209 1.966 4.795 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.707 3.597 6.898 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.475 2.048 7.185 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.249 2.279 5.535 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.734 3.718 5.821 1.00 0.00 H new ATOM 151 N ASP A 11 -5.095 4.865 5.994 1.00 0.00 N ATOM 152 CA ASP A 11 -6.196 5.582 6.616 1.00 0.00 C ATOM 153 C ASP A 11 -7.178 6.131 5.603 1.00 0.00 C ATOM 154 O ASP A 11 -8.376 5.874 5.679 1.00 0.00 O ATOM 155 CB ASP A 11 -5.681 6.692 7.524 1.00 0.00 C ATOM 156 CG ASP A 11 -6.778 7.443 8.243 1.00 0.00 C ATOM 157 OD1 ASP A 11 -7.340 6.898 9.216 1.00 0.00 O ATOM 158 OD2 ASP A 11 -7.046 8.609 7.894 1.00 0.00 O ATOM 0 H ASP A 11 -4.304 5.449 5.721 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.738 4.857 7.224 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.003 6.262 8.261 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.100 7.396 6.929 1.00 0.00 H new ATOM 163 N ARG A 12 -6.663 6.851 4.634 1.00 0.00 N ATOM 164 CA ARG A 12 -7.493 7.561 3.681 1.00 0.00 C ATOM 165 C ARG A 12 -7.933 6.680 2.537 1.00 0.00 C ATOM 166 O ARG A 12 -8.966 6.940 1.904 1.00 0.00 O ATOM 167 CB ARG A 12 -6.764 8.787 3.123 1.00 0.00 C ATOM 168 CG ARG A 12 -6.355 9.797 4.174 1.00 0.00 C ATOM 169 CD ARG A 12 -5.646 10.995 3.560 1.00 0.00 C ATOM 170 NE ARG A 12 -6.502 11.741 2.620 1.00 0.00 N ATOM 171 CZ ARG A 12 -6.119 12.822 1.917 1.00 0.00 C ATOM 172 NH1 ARG A 12 -4.883 13.316 2.061 1.00 0.00 N ATOM 173 NH2 ARG A 12 -6.979 13.413 1.080 1.00 0.00 N ATOM 0 H ARG A 12 -5.661 6.963 4.482 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.381 7.881 4.226 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.874 8.455 2.589 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.408 9.278 2.394 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.238 10.136 4.716 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.698 9.319 4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.317 11.664 4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.751 10.655 3.039 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.459 11.412 2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.228 12.872 2.705 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.596 14.136 1.526 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.924 13.044 0.975 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.690 14.233 0.546 1.00 0.00 H new ATOM 187 N GLY A 13 -7.174 5.654 2.271 1.00 0.00 N ATOM 188 CA GLY A 13 -7.459 4.810 1.154 1.00 0.00 C ATOM 189 C GLY A 13 -6.561 5.190 -0.005 1.00 0.00 C ATOM 190 O GLY A 13 -5.979 6.266 0.016 1.00 0.00 O ATOM 0 H GLY A 13 -6.354 5.385 2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.301 3.766 1.424 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.505 4.910 0.866 1.00 0.00 H new ATOM 194 N PRO A 14 -6.406 4.349 -1.018 1.00 0.00 N ATOM 195 CA PRO A 14 -7.063 3.063 -1.086 1.00 0.00 C ATOM 196 C PRO A 14 -6.320 2.017 -0.261 1.00 0.00 C ATOM 197 O PRO A 14 -5.148 2.187 0.068 1.00 0.00 O ATOM 198 CB PRO A 14 -7.007 2.725 -2.573 1.00 0.00 C ATOM 199 CG PRO A 14 -5.787 3.410 -3.080 1.00 0.00 C ATOM 200 CD PRO A 14 -5.549 4.595 -2.187 1.00 0.00 C ATOM 0 HA PRO A 14 -8.077 3.081 -0.685 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.949 1.648 -2.731 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.900 3.075 -3.091 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.931 2.736 -3.064 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.923 3.727 -4.114 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.500 4.673 -1.901 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.814 5.528 -2.685 1.00 0.00 H new ATOM 208 N ARG A 15 -7.003 0.977 0.082 1.00 0.00 N ATOM 209 CA ARG A 15 -6.446 -0.071 0.883 1.00 0.00 C ATOM 210 C ARG A 15 -6.217 -1.298 0.040 1.00 0.00 C ATOM 211 O ARG A 15 -6.925 -1.535 -0.956 1.00 0.00 O ATOM 212 CB ARG A 15 -7.367 -0.387 2.060 1.00 0.00 C ATOM 213 CG ARG A 15 -7.405 0.701 3.122 1.00 0.00 C ATOM 214 CD ARG A 15 -8.337 0.328 4.258 1.00 0.00 C ATOM 215 NE ARG A 15 -8.184 1.224 5.412 1.00 0.00 N ATOM 216 CZ ARG A 15 -8.996 1.278 6.473 1.00 0.00 C ATOM 217 NH1 ARG A 15 -10.109 0.560 6.508 1.00 0.00 N ATOM 218 NH2 ARG A 15 -8.681 2.060 7.491 1.00 0.00 N ATOM 0 H ARG A 15 -7.975 0.825 -0.187 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.487 0.260 1.281 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.377 -0.550 1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.044 -1.320 2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.401 0.867 3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.732 1.639 2.673 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.368 0.362 3.907 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.139 -0.698 4.567 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.388 1.861 5.403 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.353 -0.041 5.721 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.722 0.608 7.322 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.826 2.615 7.462 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.293 2.109 8.305 1.00 0.00 H new ATOM 232 N CYS A 16 -5.220 -2.051 0.419 1.00 0.00 N ATOM 233 CA CYS A 16 -4.848 -3.283 -0.238 1.00 0.00 C ATOM 234 C CYS A 16 -5.971 -4.279 -0.066 1.00 0.00 C ATOM 235 O CYS A 16 -6.643 -4.286 0.983 1.00 0.00 O ATOM 236 CB CYS A 16 -3.586 -3.838 0.425 1.00 0.00 C ATOM 237 SG CYS A 16 -2.217 -2.647 0.523 1.00 0.00 S ATOM 0 H CYS A 16 -4.625 -1.821 1.215 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.662 -3.104 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.835 -4.174 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.252 -4.715 -0.130 1.00 0.00 H new ATOM 242 N CYS A 17 -6.226 -5.071 -1.093 1.00 0.00 N ATOM 243 CA CYS A 17 -7.237 -6.115 -1.010 1.00 0.00 C ATOM 244 C CYS A 17 -6.772 -7.106 0.043 1.00 0.00 C ATOM 245 O CYS A 17 -5.578 -7.278 0.206 1.00 0.00 O ATOM 246 CB CYS A 17 -7.383 -6.793 -2.374 1.00 0.00 C ATOM 247 SG CYS A 17 -7.779 -5.644 -3.743 1.00 0.00 S ATOM 0 H CYS A 17 -5.749 -5.013 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.210 -5.708 -0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.455 -7.315 -2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.166 -7.548 -2.310 1.00 0.00 H new ATOM 252 N SER A 18 -7.709 -7.678 0.791 1.00 0.00 N ATOM 253 CA SER A 18 -7.433 -8.590 1.900 1.00 0.00 C ATOM 254 C SER A 18 -6.514 -9.775 1.523 1.00 0.00 C ATOM 255 O SER A 18 -6.981 -10.874 1.186 1.00 0.00 O ATOM 256 CB SER A 18 -8.768 -9.055 2.472 1.00 0.00 C ATOM 257 OG SER A 18 -9.686 -9.321 1.415 1.00 0.00 O ATOM 0 H SER A 18 -8.705 -7.518 0.641 1.00 0.00 H new ATOM 0 HA SER A 18 -6.866 -8.049 2.658 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.622 -9.953 3.073 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.175 -8.291 3.134 1.00 0.00 H new ATOM 0 HG SER A 18 -10.540 -9.621 1.791 1.00 0.00 H new ATOM 263 N GLY A 19 -5.221 -9.540 1.611 1.00 0.00 N ATOM 264 CA GLY A 19 -4.238 -10.526 1.263 1.00 0.00 C ATOM 265 C GLY A 19 -3.288 -10.006 0.203 1.00 0.00 C ATOM 266 O GLY A 19 -2.745 -10.767 -0.588 1.00 0.00 O ATOM 0 H GLY A 19 -4.828 -8.654 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.674 -10.810 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.735 -11.425 0.899 1.00 0.00 H new ATOM 270 N GLN A 20 -3.117 -8.701 0.162 1.00 0.00 N ATOM 271 CA GLN A 20 -2.227 -8.057 -0.783 1.00 0.00 C ATOM 272 C GLN A 20 -1.083 -7.361 -0.092 1.00 0.00 C ATOM 273 O GLN A 20 -0.558 -6.356 -0.573 1.00 0.00 O ATOM 274 CB GLN A 20 -2.998 -7.112 -1.712 1.00 0.00 C ATOM 275 CG GLN A 20 -3.765 -7.847 -2.787 1.00 0.00 C ATOM 276 CD GLN A 20 -2.843 -8.635 -3.703 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.371 -8.122 -4.722 1.00 0.00 O ATOM 278 NE2 GLN A 20 -2.561 -9.864 -3.350 1.00 0.00 N ATOM 0 H GLN A 20 -3.595 -8.052 0.788 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.787 -8.837 -1.404 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.692 -6.514 -1.121 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.299 -6.419 -2.180 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.481 -8.525 -2.323 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.339 -7.132 -3.377 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.968 -10.257 -2.502 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.934 -10.428 -3.923 1.00 0.00 H new ATOM 287 N GLY A 21 -0.699 -7.900 1.037 1.00 0.00 N ATOM 288 CA GLY A 21 0.412 -7.369 1.754 1.00 0.00 C ATOM 289 C GLY A 21 0.023 -6.245 2.654 1.00 0.00 C ATOM 290 O GLY A 21 -1.110 -6.192 3.159 1.00 0.00 O ATOM 0 H GLY A 21 -1.145 -8.707 1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.872 -8.161 2.345 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.165 -7.021 1.047 1.00 0.00 H new ATOM 294 N ASN A 22 0.937 -5.363 2.862 1.00 0.00 N ATOM 295 CA ASN A 22 0.731 -4.203 3.686 1.00 0.00 C ATOM 296 C ASN A 22 1.198 -3.006 2.920 1.00 0.00 C ATOM 297 O ASN A 22 1.954 -3.151 1.953 1.00 0.00 O ATOM 298 CB ASN A 22 1.527 -4.304 5.018 1.00 0.00 C ATOM 299 CG ASN A 22 3.051 -4.266 4.866 1.00 0.00 C ATOM 300 OD1 ASN A 22 3.621 -4.737 3.883 1.00 0.00 O ATOM 301 ND2 ASN A 22 3.715 -3.710 5.837 1.00 0.00 N ATOM 0 H ASN A 22 1.872 -5.421 2.459 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.327 -4.125 3.936 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.221 -3.485 5.669 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.250 -5.231 5.520 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.733 -3.657 5.794 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.218 -3.327 6.641 1.00 0.00 H new ATOM 308 N CYS A 23 0.729 -1.852 3.301 1.00 0.00 N ATOM 309 CA CYS A 23 1.182 -0.626 2.694 1.00 0.00 C ATOM 310 C CYS A 23 2.529 -0.257 3.239 1.00 0.00 C ATOM 311 O CYS A 23 2.636 0.261 4.357 1.00 0.00 O ATOM 312 CB CYS A 23 0.203 0.526 2.931 1.00 0.00 C ATOM 313 SG CYS A 23 -1.356 0.390 2.025 1.00 0.00 S ATOM 0 H CYS A 23 0.029 -1.731 4.033 1.00 0.00 H new ATOM 0 HA CYS A 23 1.246 -0.796 1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.016 0.585 3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.689 1.461 2.653 1.00 0.00 H new ATOM 318 N VAL A 24 3.552 -0.565 2.499 1.00 0.00 N ATOM 319 CA VAL A 24 4.870 -0.197 2.881 1.00 0.00 C ATOM 320 C VAL A 24 5.165 1.186 2.279 1.00 0.00 C ATOM 321 O VAL A 24 5.026 1.394 1.063 1.00 0.00 O ATOM 322 CB VAL A 24 5.931 -1.278 2.482 1.00 0.00 C ATOM 323 CG1 VAL A 24 6.063 -1.471 0.978 1.00 0.00 C ATOM 324 CG2 VAL A 24 7.275 -1.001 3.131 1.00 0.00 C ATOM 0 H VAL A 24 3.491 -1.076 1.619 1.00 0.00 H new ATOM 0 HA VAL A 24 4.939 -0.138 3.967 1.00 0.00 H new ATOM 0 HB VAL A 24 5.557 -2.225 2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.815 -2.234 0.774 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.104 -1.787 0.566 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.365 -0.531 0.516 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.988 -1.770 2.833 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.639 -0.025 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.164 -1.009 4.215 1.00 0.00 H new ATOM 334 N PRO A 25 5.461 2.166 3.125 1.00 0.00 N ATOM 335 CA PRO A 25 5.685 3.524 2.677 1.00 0.00 C ATOM 336 C PRO A 25 7.036 3.716 1.986 1.00 0.00 C ATOM 337 O PRO A 25 8.080 3.239 2.458 1.00 0.00 O ATOM 338 CB PRO A 25 5.594 4.346 3.955 1.00 0.00 C ATOM 339 CG PRO A 25 5.985 3.405 5.043 1.00 0.00 C ATOM 340 CD PRO A 25 5.583 2.033 4.591 1.00 0.00 C ATOM 0 HA PRO A 25 4.959 3.820 1.920 1.00 0.00 H new ATOM 0 HB2 PRO A 25 6.260 5.208 3.919 1.00 0.00 H new ATOM 0 HB3 PRO A 25 4.585 4.729 4.107 1.00 0.00 H new ATOM 0 HG2 PRO A 25 7.058 3.452 5.229 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.488 3.666 5.977 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.330 1.287 4.864 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.642 1.722 5.044 1.00 0.00 H new ATOM 348 N LEU A 26 6.997 4.402 0.881 1.00 0.00 N ATOM 349 CA LEU A 26 8.151 4.700 0.088 1.00 0.00 C ATOM 350 C LEU A 26 8.085 6.150 -0.332 1.00 0.00 C ATOM 351 O LEU A 26 7.058 6.601 -0.875 1.00 0.00 O ATOM 352 CB LEU A 26 8.240 3.785 -1.139 1.00 0.00 C ATOM 353 CG LEU A 26 8.498 2.307 -0.854 1.00 0.00 C ATOM 354 CD1 LEU A 26 8.431 1.503 -2.133 1.00 0.00 C ATOM 355 CD2 LEU A 26 9.855 2.115 -0.185 1.00 0.00 C ATOM 0 H LEU A 26 6.132 4.781 0.496 1.00 0.00 H new ATOM 0 HA LEU A 26 9.048 4.525 0.682 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.309 3.870 -1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.036 4.154 -1.786 1.00 0.00 H new ATOM 0 HG LEU A 26 7.723 1.952 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.617 0.452 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.442 1.611 -2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.185 1.866 -2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.018 1.055 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.641 2.489 -0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.877 2.664 0.756 1.00 0.00 H new ATOM 367 N PRO A 27 9.176 6.890 -0.121 1.00 0.00 N ATOM 368 CA PRO A 27 9.245 8.346 -0.356 1.00 0.00 C ATOM 369 C PRO A 27 9.248 8.737 -1.841 1.00 0.00 C ATOM 370 O PRO A 27 10.138 9.437 -2.312 1.00 0.00 O ATOM 371 CB PRO A 27 10.570 8.742 0.302 1.00 0.00 C ATOM 372 CG PRO A 27 11.404 7.513 0.254 1.00 0.00 C ATOM 373 CD PRO A 27 10.461 6.354 0.365 1.00 0.00 C ATOM 0 HA PRO A 27 8.368 8.852 0.048 1.00 0.00 H new ATOM 0 HB2 PRO A 27 11.046 9.564 -0.233 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.417 9.076 1.328 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.970 7.465 -0.676 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.128 7.503 1.069 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.794 5.509 -0.238 1.00 0.00 H new ATOM 0 HD3 PRO A 27 10.383 6.001 1.393 1.00 0.00 H new ATOM 381 N PHE A 28 8.263 8.268 -2.564 1.00 0.00 N ATOM 382 CA PHE A 28 8.111 8.567 -3.972 1.00 0.00 C ATOM 383 C PHE A 28 6.636 8.717 -4.280 1.00 0.00 C ATOM 384 O PHE A 28 6.155 9.798 -4.605 1.00 0.00 O ATOM 385 CB PHE A 28 8.699 7.437 -4.856 1.00 0.00 C ATOM 386 CG PHE A 28 10.132 7.104 -4.566 1.00 0.00 C ATOM 387 CD1 PHE A 28 11.159 7.878 -5.078 1.00 0.00 C ATOM 388 CD2 PHE A 28 10.449 6.023 -3.760 1.00 0.00 C ATOM 389 CE1 PHE A 28 12.472 7.580 -4.790 1.00 0.00 C ATOM 390 CE2 PHE A 28 11.756 5.719 -3.473 1.00 0.00 C ATOM 391 CZ PHE A 28 12.769 6.497 -3.985 1.00 0.00 C ATOM 0 H PHE A 28 7.534 7.660 -2.191 1.00 0.00 H new ATOM 0 HA PHE A 28 8.651 9.488 -4.191 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.096 6.538 -4.724 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.611 7.729 -5.903 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.928 8.723 -5.709 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.657 5.412 -3.352 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.267 8.191 -5.192 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.989 4.871 -2.846 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.798 6.261 -3.757 1.00 0.00 H new ATOM 401 N LEU A 29 5.921 7.621 -4.169 1.00 0.00 N ATOM 402 CA LEU A 29 4.503 7.601 -4.463 1.00 0.00 C ATOM 403 C LEU A 29 3.649 7.487 -3.201 1.00 0.00 C ATOM 404 O LEU A 29 2.430 7.440 -3.277 1.00 0.00 O ATOM 405 CB LEU A 29 4.129 6.510 -5.510 1.00 0.00 C ATOM 406 CG LEU A 29 4.302 5.008 -5.147 1.00 0.00 C ATOM 407 CD1 LEU A 29 3.741 4.151 -6.270 1.00 0.00 C ATOM 408 CD2 LEU A 29 5.767 4.622 -4.901 1.00 0.00 C ATOM 0 H LEU A 29 6.302 6.722 -3.874 1.00 0.00 H new ATOM 0 HA LEU A 29 4.275 8.566 -4.915 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.084 6.662 -5.781 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.721 6.700 -6.405 1.00 0.00 H new ATOM 0 HG LEU A 29 3.759 4.836 -4.218 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.861 3.097 -6.018 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.682 4.374 -6.404 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.277 4.366 -7.194 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.827 3.563 -4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.351 4.817 -5.801 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.165 5.212 -4.076 1.00 0.00 H new ATOM 420 N GLY A 30 4.291 7.430 -2.056 1.00 0.00 N ATOM 421 CA GLY A 30 3.563 7.326 -0.816 1.00 0.00 C ATOM 422 C GLY A 30 3.737 5.970 -0.190 1.00 0.00 C ATOM 423 O GLY A 30 4.634 5.765 0.612 1.00 0.00 O ATOM 0 H GLY A 30 5.306 7.454 -1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.908 8.095 -0.124 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.504 7.512 -0.997 1.00 0.00 H new ATOM 427 N GLY A 31 2.912 5.042 -0.574 1.00 0.00 N ATOM 428 CA GLY A 31 3.008 3.707 -0.042 1.00 0.00 C ATOM 429 C GLY A 31 2.484 2.709 -1.016 1.00 0.00 C ATOM 430 O GLY A 31 1.592 3.035 -1.800 1.00 0.00 O ATOM 0 H GLY A 31 2.164 5.180 -1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.047 3.479 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.447 3.641 0.890 1.00 0.00 H new ATOM 434 N VAL A 32 3.034 1.518 -0.999 1.00 0.00 N ATOM 435 CA VAL A 32 2.623 0.464 -1.917 1.00 0.00 C ATOM 436 C VAL A 32 2.305 -0.824 -1.177 1.00 0.00 C ATOM 437 O VAL A 32 2.908 -1.125 -0.144 1.00 0.00 O ATOM 438 CB VAL A 32 3.702 0.167 -3.014 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.901 1.361 -3.922 1.00 0.00 C ATOM 440 CG2 VAL A 32 5.032 -0.255 -2.401 1.00 0.00 C ATOM 0 H VAL A 32 3.776 1.246 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 32 1.724 0.835 -2.410 1.00 0.00 H new ATOM 0 HB VAL A 32 3.328 -0.665 -3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.655 1.125 -4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.960 1.603 -4.416 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.231 2.216 -3.332 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.752 -0.452 -3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.407 0.543 -1.760 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.889 -1.159 -1.809 1.00 0.00 H new ATOM 450 N CYS A 33 1.334 -1.549 -1.689 1.00 0.00 N ATOM 451 CA CYS A 33 0.972 -2.851 -1.155 1.00 0.00 C ATOM 452 C CYS A 33 2.063 -3.850 -1.508 1.00 0.00 C ATOM 453 O CYS A 33 2.388 -4.030 -2.694 1.00 0.00 O ATOM 454 CB CYS A 33 -0.358 -3.324 -1.750 1.00 0.00 C ATOM 455 SG CYS A 33 -1.773 -2.241 -1.410 1.00 0.00 S ATOM 0 H CYS A 33 0.771 -1.255 -2.487 1.00 0.00 H new ATOM 0 HA CYS A 33 0.864 -2.775 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.243 -3.420 -2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.579 -4.319 -1.364 1.00 0.00 H new ATOM 460 N ALA A 34 2.647 -4.465 -0.513 1.00 0.00 N ATOM 461 CA ALA A 34 3.707 -5.416 -0.724 1.00 0.00 C ATOM 462 C ALA A 34 3.580 -6.552 0.253 1.00 0.00 C ATOM 463 O ALA A 34 3.282 -6.327 1.431 1.00 0.00 O ATOM 464 CB ALA A 34 5.055 -4.738 -0.551 1.00 0.00 C ATOM 0 H ALA A 34 2.401 -4.321 0.466 1.00 0.00 H new ATOM 0 HA ALA A 34 3.633 -5.808 -1.738 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.851 -5.465 -0.712 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.151 -3.928 -1.275 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.132 -4.334 0.458 1.00 0.00 H new ATOM 470 N VAL A 35 3.760 -7.761 -0.229 1.00 0.00 N ATOM 471 CA VAL A 35 3.723 -8.922 0.618 1.00 0.00 C ATOM 472 C VAL A 35 5.124 -9.167 1.140 1.00 0.00 C ATOM 473 O VAL A 35 5.405 -8.800 2.295 1.00 0.00 O ATOM 474 CB VAL A 35 3.204 -10.185 -0.128 1.00 0.00 C ATOM 475 CG1 VAL A 35 3.164 -11.386 0.804 1.00 0.00 C ATOM 476 CG2 VAL A 35 1.826 -9.937 -0.725 1.00 0.00 C ATOM 477 OXT VAL A 35 5.979 -9.650 0.369 1.00 0.00 O ATOM 0 H VAL A 35 3.935 -7.962 -1.214 1.00 0.00 H new ATOM 0 HA VAL A 35 3.027 -8.735 1.435 1.00 0.00 H new ATOM 0 HB VAL A 35 3.898 -10.400 -0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.798 -12.257 0.260 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.167 -11.588 1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.498 -11.175 1.641 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.486 -10.835 -1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.124 -9.688 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.880 -9.110 -1.433 1.00 0.00 H new TER 487 VAL A 35