USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -168:sc= 0 (180deg=-0.274) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0256 USER MOD Single : A 18 CYS SG : rot -8:sc= 1.29 USER MOD Single : A 23 ASN : amide:sc= -0.558 K(o=-0.56,f=-3.7) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -150:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 9.745 2.803 -6.862 1.00 0.00 N ATOM 2 CA CYS A 1 8.396 2.744 -7.410 1.00 0.00 C ATOM 3 C CYS A 1 8.145 1.405 -8.098 1.00 0.00 C ATOM 4 O CYS A 1 8.869 1.020 -9.019 1.00 0.00 O ATOM 5 CB CYS A 1 8.177 3.892 -8.401 1.00 0.00 C ATOM 6 SG CYS A 1 6.501 3.982 -9.076 1.00 0.00 S ATOM 0 H1 CYS A 1 9.828 3.625 -6.231 1.00 0.00 H new ATOM 0 H3 CYS A 1 10.431 2.892 -7.638 1.00 0.00 H new ATOM 0 HA CYS A 1 7.690 2.844 -6.586 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.407 4.834 -7.904 1.00 0.00 H new ATOM 0 HB3 CYS A 1 8.883 3.785 -9.225 1.00 0.00 H new ATOM 0 HG CYS A 1 6.418 4.985 -9.899 1.00 0.00 H new ATOM 12 N PRO A 2 7.114 0.674 -7.650 1.00 0.00 N ATOM 13 CA PRO A 2 6.759 -0.629 -8.210 1.00 0.00 C ATOM 14 C PRO A 2 6.246 -0.512 -9.642 1.00 0.00 C ATOM 15 O PRO A 2 5.424 0.352 -9.947 1.00 0.00 O ATOM 16 CB PRO A 2 5.646 -1.144 -7.287 1.00 0.00 C ATOM 17 CG PRO A 2 5.693 -0.267 -6.080 1.00 0.00 C ATOM 18 CD PRO A 2 6.215 1.057 -6.553 1.00 0.00 C ATOM 0 HA PRO A 2 7.621 -1.295 -8.258 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.673 -1.088 -7.776 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.809 -2.188 -7.020 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.703 -0.160 -5.636 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.342 -0.691 -5.314 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.412 1.710 -6.896 1.00 0.00 H new ATOM 0 HD3 PRO A 2 6.744 1.590 -5.763 1.00 0.00 H new ATOM 26 N LYS A 3 6.740 -1.386 -10.512 1.00 0.00 N ATOM 27 CA LYS A 3 6.338 -1.388 -11.915 1.00 0.00 C ATOM 28 C LYS A 3 4.878 -1.815 -12.053 1.00 0.00 C ATOM 29 O LYS A 3 4.191 -1.428 -12.997 1.00 0.00 O ATOM 30 CB LYS A 3 7.240 -2.324 -12.728 1.00 0.00 C ATOM 31 CG LYS A 3 7.004 -2.245 -14.230 1.00 0.00 C ATOM 32 CD LYS A 3 7.869 -3.237 -14.994 1.00 0.00 C ATOM 33 CE LYS A 3 7.483 -4.676 -14.684 1.00 0.00 C ATOM 34 NZ LYS A 3 8.292 -5.649 -15.469 1.00 0.00 N ATOM 0 H LYS A 3 7.422 -2.105 -10.270 1.00 0.00 H new ATOM 0 HA LYS A 3 6.443 -0.375 -12.303 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.282 -2.083 -12.519 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.078 -3.350 -12.397 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.953 -2.441 -14.443 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.217 -1.234 -14.578 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.771 -3.056 -16.064 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.917 -3.078 -14.739 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.618 -4.867 -13.619 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.425 -4.823 -14.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.999 -6.618 -15.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.144 -5.484 -16.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.299 -5.526 -15.242 1.00 0.00 H new ATOM 48 N ILE A 4 4.416 -2.619 -11.107 1.00 0.00 N ATOM 49 CA ILE A 4 3.045 -3.100 -11.114 1.00 0.00 C ATOM 50 C ILE A 4 2.568 -3.338 -9.683 1.00 0.00 C ATOM 51 O ILE A 4 3.288 -3.914 -8.863 1.00 0.00 O ATOM 52 CB ILE A 4 2.904 -4.397 -11.954 1.00 0.00 C ATOM 53 CG1 ILE A 4 1.450 -4.884 -11.970 1.00 0.00 C ATOM 54 CG2 ILE A 4 3.828 -5.492 -11.435 1.00 0.00 C ATOM 55 CD1 ILE A 4 0.498 -3.933 -12.666 1.00 0.00 C ATOM 0 H ILE A 4 4.975 -2.953 -10.322 1.00 0.00 H new ATOM 0 HA ILE A 4 2.420 -2.336 -11.577 1.00 0.00 H new ATOM 0 HB ILE A 4 3.199 -4.162 -12.977 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.406 -5.854 -12.464 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.115 -5.034 -10.944 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.707 -6.389 -12.043 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.862 -5.152 -11.491 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.576 -5.720 -10.399 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.511 -4.343 -12.638 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.512 -2.968 -12.159 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.808 -3.802 -13.703 1.00 0.00 H new ATOM 67 N LEU A 5 1.366 -2.872 -9.384 1.00 0.00 N ATOM 68 CA LEU A 5 0.799 -3.023 -8.054 1.00 0.00 C ATOM 69 C LEU A 5 0.011 -4.318 -7.941 1.00 0.00 C ATOM 70 O LEU A 5 -0.540 -4.817 -8.924 1.00 0.00 O ATOM 71 CB LEU A 5 -0.097 -1.835 -7.690 1.00 0.00 C ATOM 72 CG LEU A 5 0.635 -0.539 -7.324 1.00 0.00 C ATOM 73 CD1 LEU A 5 1.770 -0.816 -6.351 1.00 0.00 C ATOM 74 CD2 LEU A 5 1.148 0.173 -8.567 1.00 0.00 C ATOM 0 H LEU A 5 0.763 -2.385 -10.047 1.00 0.00 H new ATOM 0 HA LEU A 5 1.631 -3.055 -7.351 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.759 -1.632 -8.532 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.729 -2.124 -6.850 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.080 0.121 -6.833 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.275 0.118 -6.106 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.368 -1.261 -5.441 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.481 -1.504 -6.808 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.663 1.089 -8.276 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.841 -0.479 -9.100 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.309 0.420 -9.217 1.00 0.00 H new ATOM 86 N LYS A 6 -0.044 -4.853 -6.735 1.00 0.00 N ATOM 87 CA LYS A 6 -0.772 -6.084 -6.481 1.00 0.00 C ATOM 88 C LYS A 6 -2.217 -5.772 -6.132 1.00 0.00 C ATOM 89 O LYS A 6 -2.480 -4.976 -5.234 1.00 0.00 O ATOM 90 CB LYS A 6 -0.126 -6.865 -5.335 1.00 0.00 C ATOM 91 CG LYS A 6 1.324 -7.241 -5.581 1.00 0.00 C ATOM 92 CD LYS A 6 1.910 -7.977 -4.387 1.00 0.00 C ATOM 93 CE LYS A 6 3.366 -8.344 -4.614 1.00 0.00 C ATOM 94 NZ LYS A 6 3.946 -9.053 -3.441 1.00 0.00 N ATOM 0 H LYS A 6 0.408 -4.453 -5.913 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.741 -6.693 -7.384 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.186 -6.269 -4.424 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.701 -7.774 -5.160 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.394 -7.869 -6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.907 -6.342 -5.780 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.826 -7.353 -3.498 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.332 -8.881 -4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.448 -8.976 -5.498 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.942 -7.440 -4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.941 -9.287 -3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.891 -8.440 -2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.412 -9.928 -3.266 1.00 0.00 H new ATOM 108 N LYS A 7 -3.145 -6.400 -6.840 1.00 0.00 N ATOM 109 CA LYS A 7 -4.563 -6.188 -6.589 1.00 0.00 C ATOM 110 C LYS A 7 -4.995 -6.950 -5.342 1.00 0.00 C ATOM 111 O LYS A 7 -4.597 -8.099 -5.136 1.00 0.00 O ATOM 112 CB LYS A 7 -5.422 -6.598 -7.798 1.00 0.00 C ATOM 113 CG LYS A 7 -5.270 -8.053 -8.230 1.00 0.00 C ATOM 114 CD LYS A 7 -4.044 -8.258 -9.110 1.00 0.00 C ATOM 115 CE LYS A 7 -3.927 -9.699 -9.577 1.00 0.00 C ATOM 116 NZ LYS A 7 -2.754 -9.897 -10.475 1.00 0.00 N ATOM 0 H LYS A 7 -2.942 -7.059 -7.591 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.718 -5.122 -6.425 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.470 -6.412 -7.561 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.167 -5.955 -8.641 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.194 -8.688 -7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.162 -8.366 -8.772 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.102 -7.598 -9.975 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.147 -7.980 -8.556 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.837 -10.355 -8.711 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.838 -9.986 -10.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.708 -10.893 -10.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.852 -9.290 -11.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.882 -9.647 -9.967 1.00 0.00 H new ATOM 130 N CYS A 8 -5.793 -6.302 -4.516 1.00 0.00 N ATOM 131 CA CYS A 8 -6.272 -6.894 -3.281 1.00 0.00 C ATOM 132 C CYS A 8 -7.771 -6.672 -3.115 1.00 0.00 C ATOM 133 O CYS A 8 -8.305 -5.645 -3.530 1.00 0.00 O ATOM 134 CB CYS A 8 -5.508 -6.304 -2.088 1.00 0.00 C ATOM 135 SG CYS A 8 -5.074 -4.539 -2.268 1.00 0.00 S ATOM 0 H CYS A 8 -6.127 -5.353 -4.681 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.094 -7.969 -3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.112 -6.427 -1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.593 -6.877 -1.939 1.00 0.00 H new ATOM 140 N ARG A 9 -8.444 -7.632 -2.491 1.00 0.00 N ATOM 141 CA ARG A 9 -9.876 -7.521 -2.251 1.00 0.00 C ATOM 142 C ARG A 9 -10.097 -7.176 -0.783 1.00 0.00 C ATOM 143 O ARG A 9 -11.226 -7.038 -0.310 1.00 0.00 O ATOM 144 CB ARG A 9 -10.626 -8.812 -2.635 1.00 0.00 C ATOM 145 CG ARG A 9 -10.476 -9.969 -1.649 1.00 0.00 C ATOM 146 CD ARG A 9 -9.131 -10.668 -1.773 1.00 0.00 C ATOM 147 NE ARG A 9 -8.953 -11.320 -3.070 1.00 0.00 N ATOM 148 CZ ARG A 9 -7.851 -11.991 -3.417 1.00 0.00 C ATOM 149 NH1 ARG A 9 -6.820 -12.069 -2.580 1.00 0.00 N ATOM 150 NH2 ARG A 9 -7.778 -12.579 -4.607 1.00 0.00 N ATOM 0 H ARG A 9 -8.022 -8.493 -2.143 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.281 -6.730 -2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.686 -8.580 -2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.274 -9.141 -3.613 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.595 -9.594 -0.633 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.274 -10.692 -1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.333 -9.941 -1.624 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.038 -11.411 -0.981 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.713 -11.259 -3.748 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.868 -11.615 -1.668 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.981 -12.583 -2.850 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.563 -12.518 -5.255 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.937 -13.091 -4.872 1.00 0.00 H new ATOM 164 N ARG A 10 -8.980 -7.036 -0.082 1.00 0.00 N ATOM 165 CA ARG A 10 -8.952 -6.696 1.327 1.00 0.00 C ATOM 166 C ARG A 10 -7.539 -6.308 1.714 1.00 0.00 C ATOM 167 O ARG A 10 -6.584 -6.635 1.012 1.00 0.00 O ATOM 168 CB ARG A 10 -9.440 -7.846 2.211 1.00 0.00 C ATOM 169 CG ARG A 10 -8.803 -9.190 1.895 1.00 0.00 C ATOM 170 CD ARG A 10 -9.376 -10.296 2.762 1.00 0.00 C ATOM 171 NE ARG A 10 -10.831 -10.400 2.625 1.00 0.00 N ATOM 172 CZ ARG A 10 -11.580 -11.290 3.276 1.00 0.00 C ATOM 173 NH1 ARG A 10 -11.012 -12.168 4.097 1.00 0.00 N ATOM 174 NH2 ARG A 10 -12.898 -11.303 3.103 1.00 0.00 N ATOM 0 H ARG A 10 -8.052 -7.159 -0.488 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.633 -5.860 1.486 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.240 -7.598 3.253 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.521 -7.936 2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.962 -9.431 0.844 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.726 -9.128 2.048 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.917 -11.246 2.489 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.122 -10.108 3.805 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.300 -9.751 1.993 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.001 -12.162 4.230 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.588 -12.848 4.594 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.336 -10.632 2.472 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.471 -11.984 3.601 1.00 0.00 H new ATOM 188 N ASP A 11 -7.418 -5.597 2.813 1.00 0.00 N ATOM 189 CA ASP A 11 -6.119 -5.131 3.293 1.00 0.00 C ATOM 190 C ASP A 11 -5.183 -6.305 3.592 1.00 0.00 C ATOM 191 O ASP A 11 -3.982 -6.238 3.348 1.00 0.00 O ATOM 192 CB ASP A 11 -6.305 -4.284 4.551 1.00 0.00 C ATOM 193 CG ASP A 11 -5.159 -3.320 4.776 1.00 0.00 C ATOM 194 OD1 ASP A 11 -4.318 -3.177 3.866 1.00 0.00 O ATOM 195 OD2 ASP A 11 -5.122 -2.687 5.848 1.00 0.00 O ATOM 0 H ASP A 11 -8.205 -5.323 3.401 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.665 -4.526 2.508 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.237 -3.724 4.473 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.399 -4.940 5.416 1.00 0.00 H new ATOM 200 N SER A 12 -5.759 -7.373 4.133 1.00 0.00 N ATOM 201 CA SER A 12 -5.016 -8.577 4.505 1.00 0.00 C ATOM 202 C SER A 12 -4.242 -9.210 3.341 1.00 0.00 C ATOM 203 O SER A 12 -3.300 -9.968 3.570 1.00 0.00 O ATOM 204 CB SER A 12 -5.988 -9.597 5.090 1.00 0.00 C ATOM 205 OG SER A 12 -6.900 -8.968 5.978 1.00 0.00 O ATOM 0 H SER A 12 -6.759 -7.431 4.328 1.00 0.00 H new ATOM 0 HA SER A 12 -4.269 -8.276 5.239 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.536 -10.088 4.286 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.434 -10.373 5.619 1.00 0.00 H new ATOM 0 HG SER A 12 -7.516 -9.637 6.342 1.00 0.00 H new ATOM 211 N ASP A 13 -4.637 -8.915 2.105 1.00 0.00 N ATOM 212 CA ASP A 13 -3.960 -9.481 0.935 1.00 0.00 C ATOM 213 C ASP A 13 -2.546 -8.933 0.801 1.00 0.00 C ATOM 214 O ASP A 13 -1.709 -9.504 0.097 1.00 0.00 O ATOM 215 CB ASP A 13 -4.714 -9.173 -0.360 1.00 0.00 C ATOM 216 CG ASP A 13 -6.112 -9.744 -0.405 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.278 -10.969 -0.238 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.056 -8.968 -0.643 1.00 0.00 O ATOM 0 H ASP A 13 -5.415 -8.293 1.886 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.930 -10.560 1.090 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.769 -8.092 -0.488 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.145 -9.565 -1.203 1.00 0.00 H new ATOM 223 N CYS A 14 -2.286 -7.810 1.450 1.00 0.00 N ATOM 224 CA CYS A 14 -0.982 -7.185 1.366 1.00 0.00 C ATOM 225 C CYS A 14 -0.279 -7.226 2.721 1.00 0.00 C ATOM 226 O CYS A 14 -0.928 -7.147 3.764 1.00 0.00 O ATOM 227 CB CYS A 14 -1.132 -5.742 0.877 1.00 0.00 C ATOM 228 SG CYS A 14 0.268 -5.150 -0.129 1.00 0.00 S ATOM 0 H CYS A 14 -2.959 -7.317 2.037 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.369 -7.737 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.047 -5.661 0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.248 -5.087 1.740 1.00 0.00 H new ATOM 233 N PRO A 15 1.059 -7.370 2.722 1.00 0.00 N ATOM 234 CA PRO A 15 1.864 -7.431 3.949 1.00 0.00 C ATOM 235 C PRO A 15 1.621 -6.247 4.871 1.00 0.00 C ATOM 236 O PRO A 15 1.301 -5.156 4.420 1.00 0.00 O ATOM 237 CB PRO A 15 3.300 -7.410 3.435 1.00 0.00 C ATOM 238 CG PRO A 15 3.202 -8.000 2.081 1.00 0.00 C ATOM 239 CD PRO A 15 1.900 -7.500 1.522 1.00 0.00 C ATOM 0 HA PRO A 15 1.618 -8.310 4.545 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.697 -6.396 3.401 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.963 -7.991 4.077 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.041 -7.693 1.457 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.219 -9.089 2.125 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.020 -6.547 1.007 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.473 -8.199 0.803 1.00 0.00 H new ATOM 247 N GLY A 16 1.777 -6.501 6.163 1.00 0.00 N ATOM 248 CA GLY A 16 1.566 -5.483 7.191 1.00 0.00 C ATOM 249 C GLY A 16 2.344 -4.191 6.982 1.00 0.00 C ATOM 250 O GLY A 16 1.966 -3.152 7.517 1.00 0.00 O ATOM 0 H GLY A 16 2.052 -7.412 6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.503 -5.247 7.235 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.840 -5.903 8.159 1.00 0.00 H new ATOM 254 N ALA A 17 3.433 -4.253 6.225 1.00 0.00 N ATOM 255 CA ALA A 17 4.250 -3.071 5.965 1.00 0.00 C ATOM 256 C ALA A 17 3.490 -2.063 5.104 1.00 0.00 C ATOM 257 O ALA A 17 3.509 -0.859 5.367 1.00 0.00 O ATOM 258 CB ALA A 17 5.555 -3.473 5.296 1.00 0.00 C ATOM 0 H ALA A 17 3.771 -5.107 5.781 1.00 0.00 H new ATOM 0 HA ALA A 17 4.479 -2.593 6.917 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.156 -2.584 5.107 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.105 -4.151 5.949 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.341 -3.974 4.352 1.00 0.00 H new ATOM 264 N CYS A 18 2.807 -2.572 4.089 1.00 0.00 N ATOM 265 CA CYS A 18 2.021 -1.739 3.194 1.00 0.00 C ATOM 266 C CYS A 18 0.540 -1.894 3.519 1.00 0.00 C ATOM 267 O CYS A 18 0.173 -2.654 4.408 1.00 0.00 O ATOM 268 CB CYS A 18 2.275 -2.144 1.741 1.00 0.00 C ATOM 269 SG CYS A 18 4.020 -2.339 1.309 1.00 0.00 S ATOM 0 H CYS A 18 2.782 -3.567 3.865 1.00 0.00 H new ATOM 0 HA CYS A 18 2.315 -0.698 3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.758 -3.083 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.834 -1.393 1.086 1.00 0.00 H new ATOM 0 HG CYS A 18 4.760 -1.929 2.296 1.00 0.00 H new ATOM 275 N ILE A 19 -0.306 -1.186 2.787 1.00 0.00 N ATOM 276 CA ILE A 19 -1.748 -1.273 2.998 1.00 0.00 C ATOM 277 C ILE A 19 -2.485 -1.275 1.667 1.00 0.00 C ATOM 278 O ILE A 19 -2.042 -0.650 0.697 1.00 0.00 O ATOM 279 CB ILE A 19 -2.320 -0.131 3.883 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.007 1.262 3.301 1.00 0.00 C ATOM 281 CG2 ILE A 19 -1.815 -0.247 5.316 1.00 0.00 C ATOM 282 CD1 ILE A 19 -0.607 1.770 3.594 1.00 0.00 C ATOM 0 H ILE A 19 -0.024 -0.547 2.044 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.908 -2.211 3.530 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.404 -0.242 3.891 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.149 1.230 2.221 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.729 1.977 3.696 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.230 0.564 5.915 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.127 -1.204 5.735 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.727 -0.184 5.325 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.476 2.755 3.147 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.463 1.839 4.672 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.125 1.081 3.174 1.00 0.00 H new ATOM 294 N CYS A 20 -3.605 -1.973 1.626 1.00 0.00 N ATOM 295 CA CYS A 20 -4.420 -2.049 0.422 1.00 0.00 C ATOM 296 C CYS A 20 -5.220 -0.758 0.280 1.00 0.00 C ATOM 297 O CYS A 20 -5.988 -0.392 1.169 1.00 0.00 O ATOM 298 CB CYS A 20 -5.351 -3.266 0.490 1.00 0.00 C ATOM 299 SG CYS A 20 -6.341 -3.560 -1.017 1.00 0.00 S ATOM 0 H CYS A 20 -3.975 -2.500 2.417 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.779 -2.167 -0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.751 -4.153 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.029 -3.140 1.334 1.00 0.00 H new ATOM 304 N ARG A 21 -5.020 -0.050 -0.824 1.00 0.00 N ATOM 305 CA ARG A 21 -5.716 1.210 -1.043 1.00 0.00 C ATOM 306 C ARG A 21 -7.139 0.987 -1.544 1.00 0.00 C ATOM 307 O ARG A 21 -7.526 -0.129 -1.884 1.00 0.00 O ATOM 308 CB ARG A 21 -4.949 2.108 -2.015 1.00 0.00 C ATOM 309 CG ARG A 21 -3.500 2.352 -1.613 1.00 0.00 C ATOM 310 CD ARG A 21 -2.898 3.518 -2.384 1.00 0.00 C ATOM 311 NE ARG A 21 -1.471 3.718 -2.095 1.00 0.00 N ATOM 312 CZ ARG A 21 -0.972 4.085 -0.905 1.00 0.00 C ATOM 313 NH1 ARG A 21 -1.776 4.308 0.130 1.00 0.00 N ATOM 314 NH2 ARG A 21 0.341 4.235 -0.761 1.00 0.00 N ATOM 0 H ARG A 21 -4.387 -0.324 -1.576 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.771 1.714 -0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.970 1.656 -3.007 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.462 3.067 -2.091 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.447 2.555 -0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.914 1.452 -1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.027 3.346 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.444 4.429 -2.140 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.810 3.566 -2.857 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.785 4.201 0.025 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.384 4.587 1.030 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.963 4.071 -1.553 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.727 4.514 0.141 1.00 0.00 H new ATOM 328 N GLY A 22 -7.908 2.072 -1.577 1.00 0.00 N ATOM 329 CA GLY A 22 -9.297 2.022 -2.017 1.00 0.00 C ATOM 330 C GLY A 22 -9.469 1.519 -3.439 1.00 0.00 C ATOM 331 O GLY A 22 -10.516 0.980 -3.785 1.00 0.00 O ATOM 0 H GLY A 22 -7.589 3.001 -1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.860 1.377 -1.342 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.730 3.019 -1.939 1.00 0.00 H new ATOM 335 N ASN A 23 -8.444 1.697 -4.263 1.00 0.00 N ATOM 336 CA ASN A 23 -8.493 1.252 -5.655 1.00 0.00 C ATOM 337 C ASN A 23 -8.365 -0.266 -5.758 1.00 0.00 C ATOM 338 O ASN A 23 -8.523 -0.835 -6.837 1.00 0.00 O ATOM 339 CB ASN A 23 -7.404 1.933 -6.497 1.00 0.00 C ATOM 340 CG ASN A 23 -6.055 2.000 -5.803 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.577 1.024 -5.231 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.424 3.164 -5.859 1.00 0.00 N ATOM 0 H ASN A 23 -7.568 2.146 -3.994 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.466 1.542 -6.051 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.293 1.394 -7.438 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.727 2.944 -6.745 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.510 3.271 -5.418 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.852 3.953 -6.343 1.00 0.00 H new ATOM 349 N GLY A 24 -8.087 -0.913 -4.634 1.00 0.00 N ATOM 350 CA GLY A 24 -7.951 -2.354 -4.616 1.00 0.00 C ATOM 351 C GLY A 24 -6.561 -2.811 -5.005 1.00 0.00 C ATOM 352 O GLY A 24 -6.396 -3.855 -5.634 1.00 0.00 O ATOM 0 H GLY A 24 -7.953 -0.461 -3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.186 -2.725 -3.618 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.678 -2.793 -5.299 1.00 0.00 H new ATOM 356 N TYR A 25 -5.556 -2.037 -4.615 1.00 0.00 N ATOM 357 CA TYR A 25 -4.170 -2.375 -4.904 1.00 0.00 C ATOM 358 C TYR A 25 -3.282 -2.011 -3.728 1.00 0.00 C ATOM 359 O TYR A 25 -3.604 -1.121 -2.936 1.00 0.00 O ATOM 360 CB TYR A 25 -3.636 -1.670 -6.155 1.00 0.00 C ATOM 361 CG TYR A 25 -4.347 -2.028 -7.443 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.530 -1.402 -7.812 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.821 -2.990 -8.297 1.00 0.00 C ATOM 364 CE1 TYR A 25 -6.172 -1.727 -8.991 1.00 0.00 C ATOM 365 CE2 TYR A 25 -4.456 -3.320 -9.478 1.00 0.00 C ATOM 366 CZ TYR A 25 -5.632 -2.686 -9.819 1.00 0.00 C ATOM 367 OH TYR A 25 -6.269 -3.013 -10.994 1.00 0.00 O ATOM 0 H TYR A 25 -5.677 -1.168 -4.096 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.149 -3.450 -5.085 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.708 -0.593 -6.005 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.578 -1.907 -6.264 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.955 -0.648 -7.166 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.900 -3.488 -8.032 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.093 -1.232 -9.262 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.034 -4.070 -10.131 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.757 -3.705 -11.462 1.00 0.00 H new ATOM 377 N CYS A 26 -2.169 -2.708 -3.633 1.00 0.00 N ATOM 378 CA CYS A 26 -1.201 -2.490 -2.568 1.00 0.00 C ATOM 379 C CYS A 26 -0.602 -1.095 -2.631 1.00 0.00 C ATOM 380 O CYS A 26 -0.256 -0.598 -3.704 1.00 0.00 O ATOM 381 CB CYS A 26 -0.063 -3.508 -2.649 1.00 0.00 C ATOM 382 SG CYS A 26 -0.466 -5.170 -2.024 1.00 0.00 S ATOM 0 H CYS A 26 -1.906 -3.443 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.740 -2.607 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.253 -3.595 -3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.789 -3.123 -2.088 1.00 0.00 H new ATOM 387 N GLY A 27 -0.467 -0.475 -1.476 1.00 0.00 N ATOM 388 CA GLY A 27 0.109 0.842 -1.407 1.00 0.00 C ATOM 389 C GLY A 27 1.045 0.967 -0.230 1.00 0.00 C ATOM 390 O GLY A 27 0.670 0.657 0.899 1.00 0.00 O ATOM 0 H GLY A 27 -0.749 -0.866 -0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.650 1.054 -2.329 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.684 1.585 -1.325 1.00 0.00 H new ATOM 394 N SER A 28 2.264 1.402 -0.499 1.00 0.00 N ATOM 395 CA SER A 28 3.274 1.561 0.533 1.00 0.00 C ATOM 396 C SER A 28 2.856 2.621 1.551 1.00 0.00 C ATOM 397 O SER A 28 2.328 3.677 1.182 1.00 0.00 O ATOM 398 CB SER A 28 4.598 1.953 -0.119 1.00 0.00 C ATOM 399 OG SER A 28 4.853 1.152 -1.260 1.00 0.00 O ATOM 0 H SER A 28 2.581 1.654 -1.435 1.00 0.00 H new ATOM 0 HA SER A 28 3.388 0.615 1.063 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.570 3.004 -0.406 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.410 1.840 0.599 1.00 0.00 H new ATOM 0 HG SER A 28 5.820 1.053 -1.380 1.00 0.00 H new ATOM 405 N GLY A 29 3.096 2.338 2.825 1.00 0.00 N ATOM 406 CA GLY A 29 2.752 3.279 3.874 1.00 0.00 C ATOM 407 C GLY A 29 3.877 4.254 4.120 1.00 0.00 C ATOM 408 O GLY A 29 3.704 5.468 4.024 1.00 0.00 O ATOM 0 H GLY A 29 3.524 1.471 3.151 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.849 3.823 3.597 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.528 2.738 4.793 1.00 0.00 H new ATOM 412 N SER A 30 5.039 3.704 4.409 1.00 0.00 N ATOM 413 CA SER A 30 6.238 4.487 4.649 1.00 0.00 C ATOM 414 C SER A 30 7.429 3.683 4.164 1.00 0.00 C ATOM 415 O SER A 30 8.569 3.878 4.584 1.00 0.00 O ATOM 416 CB SER A 30 6.368 4.823 6.138 1.00 0.00 C ATOM 417 OG SER A 30 6.188 3.667 6.942 1.00 0.00 O ATOM 0 H SER A 30 5.181 2.697 4.485 1.00 0.00 H new ATOM 0 HA SER A 30 6.189 5.432 4.108 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.350 5.255 6.332 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.629 5.577 6.409 1.00 0.00 H new ATOM 0 HG SER A 30 6.278 3.909 7.887 1.00 0.00 H new ATOM 423 N ASP A 31 7.116 2.761 3.275 1.00 0.00 N ATOM 424 CA ASP A 31 8.086 1.857 2.682 1.00 0.00 C ATOM 425 C ASP A 31 8.022 1.942 1.162 1.00 0.00 C ATOM 426 O ASP A 31 8.037 0.928 0.469 1.00 0.00 O ATOM 427 CB ASP A 31 7.807 0.416 3.139 1.00 0.00 C ATOM 428 CG ASP A 31 6.356 -0.017 2.936 1.00 0.00 C ATOM 429 OD1 ASP A 31 5.491 0.849 2.652 1.00 0.00 O ATOM 430 OD2 ASP A 31 6.072 -1.219 3.092 1.00 0.00 O ATOM 0 H ASP A 31 6.164 2.615 2.938 1.00 0.00 H new ATOM 0 HA ASP A 31 9.084 2.147 3.009 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.461 -0.263 2.592 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.062 0.322 4.195 1.00 0.00 H new ATOM 435 N GLY A 32 7.940 3.168 0.655 1.00 0.00 N ATOM 436 CA GLY A 32 7.860 3.379 -0.780 1.00 0.00 C ATOM 437 C GLY A 32 9.067 2.839 -1.523 1.00 0.00 C ATOM 438 O GLY A 32 8.924 2.014 -2.422 1.00 0.00 O ATOM 0 H GLY A 32 7.927 4.021 1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.959 2.900 -1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.763 4.446 -0.981 1.00 0.00 H new ATOM 442 N GLY A 33 10.254 3.304 -1.141 1.00 0.00 N ATOM 443 CA GLY A 33 11.474 2.851 -1.784 1.00 0.00 C ATOM 444 C GLY A 33 11.459 3.100 -3.279 1.00 0.00 C ATOM 445 O GLY A 33 11.270 4.231 -3.726 1.00 0.00 O ATOM 0 H GLY A 33 10.392 3.987 -0.396 1.00 0.00 H new ATOM 0 HA2 GLY A 33 12.328 3.363 -1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.608 1.786 -1.596 1.00 0.00 H new ATOM 449 N VAL A 34 11.632 2.037 -4.048 1.00 0.00 N ATOM 450 CA VAL A 34 11.609 2.125 -5.490 1.00 0.00 C ATOM 451 C VAL A 34 10.184 1.918 -5.987 1.00 0.00 C ATOM 452 O VAL A 34 9.496 0.989 -5.562 1.00 0.00 O ATOM 453 CB VAL A 34 12.571 1.098 -6.143 1.00 0.00 C ATOM 454 CG1 VAL A 34 12.237 -0.324 -5.716 1.00 0.00 C ATOM 455 CG2 VAL A 34 12.552 1.225 -7.660 1.00 0.00 C ATOM 0 H VAL A 34 11.791 1.096 -3.688 1.00 0.00 H new ATOM 0 HA VAL A 34 11.955 3.117 -5.780 1.00 0.00 H new ATOM 0 HB VAL A 34 13.579 1.322 -5.794 1.00 0.00 H new ATOM 0 HG11 VAL A 34 12.930 -1.019 -6.191 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.324 -0.409 -4.633 1.00 0.00 H new ATOM 0 HG13 VAL A 34 11.218 -0.565 -6.018 1.00 0.00 H new ATOM 0 HG21 VAL A 34 13.234 0.495 -8.095 1.00 0.00 H new ATOM 0 HG22 VAL A 34 11.542 1.042 -8.028 1.00 0.00 H new ATOM 0 HG23 VAL A 34 12.866 2.229 -7.945 1.00 0.00 H new TER 465 VAL A 34