USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 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 Set 1.1: A 8 CYS SG : rot -49:sc= -29.8! USER MOD Set 1.2: A 26 CYS SG : rot -74:sc= -19.6! USER MOD Single : A 1 THR N :NH3+ 175:sc= 0.00031 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 11 SER OG : rot -86:sc= 1.07 USER MOD Single : A 14 SER OG : rot 97:sc= 0.695 USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= -0.0851 (180deg=-0.254) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -0.606 F(o=-1.5!,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 0.501 1.291 -0.274 1.00 1.00 N ATOM 2 CA THR A 1 1.047 1.750 -1.539 1.00 1.00 C ATOM 3 C THR A 1 0.218 1.209 -2.706 1.00 1.00 C ATOM 4 O THR A 1 -0.339 1.980 -3.483 1.00 1.00 O ATOM 5 CB THR A 1 2.518 1.337 -1.597 1.00 1.00 C ATOM 6 OG1 THR A 1 3.152 2.169 -0.631 1.00 1.00 O ATOM 7 CG2 THR A 1 3.185 1.726 -2.920 1.00 1.00 C ATOM 0 H1 THR A 1 1.122 1.595 0.503 1.00 1.00 H new ATOM 0 H2 THR A 1 -0.447 1.695 -0.138 1.00 1.00 H new ATOM 0 H3 THR A 1 0.437 0.253 -0.280 1.00 1.00 H new ATOM 0 HA THR A 1 0.996 2.836 -1.620 1.00 1.00 H new ATOM 0 HB THR A 1 2.597 0.259 -1.454 1.00 1.00 H new ATOM 0 HG1 THR A 1 4.110 1.965 -0.602 1.00 1.00 H new ATOM 0 HG21 THR A 1 4.228 1.410 -2.908 1.00 1.00 H new ATOM 0 HG22 THR A 1 2.667 1.238 -3.746 1.00 1.00 H new ATOM 0 HG23 THR A 1 3.135 2.807 -3.048 1.00 1.00 H new ATOM 15 N VAL A 2 0.166 -0.109 -2.791 1.00 1.00 N ATOM 16 CA VAL A 2 -0.582 -0.761 -3.848 1.00 1.00 C ATOM 17 C VAL A 2 -1.839 -1.401 -3.255 1.00 1.00 C ATOM 18 O VAL A 2 -2.033 -1.386 -2.042 1.00 1.00 O ATOM 19 CB VAL A 2 0.306 -1.763 -4.582 1.00 1.00 C ATOM 20 CG1 VAL A 2 1.490 -1.059 -5.249 1.00 1.00 C ATOM 21 CG2 VAL A 2 0.789 -2.865 -3.636 1.00 1.00 C ATOM 0 H VAL A 2 0.631 -0.745 -2.143 1.00 1.00 H new ATOM 0 HA VAL A 2 -0.904 -0.031 -4.591 1.00 1.00 H new ATOM 0 HB VAL A 2 -0.293 -2.230 -5.364 1.00 1.00 H new ATOM 0 HG11 VAL A 2 2.107 -1.795 -5.765 1.00 1.00 H new ATOM 0 HG12 VAL A 2 1.121 -0.327 -5.967 1.00 1.00 H new ATOM 0 HG13 VAL A 2 2.087 -0.553 -4.490 1.00 1.00 H new ATOM 0 HG21 VAL A 2 1.419 -3.565 -4.185 1.00 1.00 H new ATOM 0 HG22 VAL A 2 1.363 -2.421 -2.823 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -0.071 -3.395 -3.226 1.00 1.00 H new ATOM 31 N CYS A 3 -2.658 -1.952 -4.140 1.00 1.00 N ATOM 32 CA CYS A 3 -3.890 -2.597 -3.719 1.00 1.00 C ATOM 33 C CYS A 3 -3.995 -3.944 -4.436 1.00 1.00 C ATOM 34 O CYS A 3 -3.887 -4.011 -5.659 1.00 1.00 O ATOM 35 CB CYS A 3 -5.110 -1.712 -3.983 1.00 1.00 C ATOM 36 SG CYS A 3 -6.665 -2.625 -4.295 1.00 1.00 S ATOM 0 H CYS A 3 -2.492 -1.965 -5.146 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.869 -2.761 -2.642 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.257 -1.054 -3.126 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.900 -1.075 -4.842 1.00 1.00 H new ATOM 41 N ASN A 4 -4.206 -4.985 -3.642 1.00 1.00 N ATOM 42 CA ASN A 4 -4.328 -6.327 -4.187 1.00 1.00 C ATOM 43 C ASN A 4 -5.666 -6.457 -4.917 1.00 1.00 C ATOM 44 O ASN A 4 -6.721 -6.481 -4.286 1.00 1.00 O ATOM 45 CB ASN A 4 -4.292 -7.377 -3.074 1.00 1.00 C ATOM 46 CG ASN A 4 -2.871 -7.555 -2.534 1.00 1.00 C ATOM 47 OD1 ASN A 4 -2.379 -6.771 -1.741 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.243 -8.627 -3.007 1.00 1.00 N ATOM 0 H ASN A 4 -4.295 -4.926 -2.628 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.493 -6.493 -4.867 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.958 -7.077 -2.265 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.662 -8.329 -3.455 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.290 -8.834 -2.707 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.714 -9.243 -3.670 1.00 1.00 H new ATOM 55 N LEU A 5 -5.578 -6.537 -6.235 1.00 1.00 N ATOM 56 CA LEU A 5 -6.770 -6.664 -7.059 1.00 1.00 C ATOM 57 C LEU A 5 -7.379 -8.053 -6.856 1.00 1.00 C ATOM 58 O LEU A 5 -8.524 -8.175 -6.424 1.00 1.00 O ATOM 59 CB LEU A 5 -6.447 -6.341 -8.519 1.00 1.00 C ATOM 60 CG LEU A 5 -7.528 -6.707 -9.541 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.969 -5.477 -10.337 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.059 -7.841 -10.454 1.00 1.00 C ATOM 0 H LEU A 5 -4.700 -6.517 -6.755 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.524 -5.938 -6.755 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.246 -5.273 -8.599 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.527 -6.859 -8.791 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.401 -7.070 -8.998 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.737 -5.765 -11.055 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -8.372 -4.728 -9.655 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -7.113 -5.061 -10.868 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -7.845 -8.081 -11.170 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.163 -7.529 -10.990 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.834 -8.722 -9.853 1.00 1.00 H new ATOM 74 N ARG A 6 -6.585 -9.063 -7.177 1.00 1.00 N ATOM 75 CA ARG A 6 -7.032 -10.440 -7.036 1.00 1.00 C ATOM 76 C ARG A 6 -7.614 -10.667 -5.637 1.00 1.00 C ATOM 77 O ARG A 6 -8.655 -11.305 -5.491 1.00 1.00 O ATOM 78 CB ARG A 6 -5.881 -11.420 -7.267 1.00 1.00 C ATOM 79 CG ARG A 6 -5.588 -11.578 -8.760 1.00 1.00 C ATOM 80 CD ARG A 6 -4.164 -11.123 -9.092 1.00 1.00 C ATOM 81 NE ARG A 6 -3.961 -11.127 -10.558 1.00 1.00 N ATOM 82 CZ ARG A 6 -3.551 -12.205 -11.260 1.00 1.00 C ATOM 83 NH1 ARG A 6 -3.300 -13.376 -10.635 1.00 1.00 N ATOM 84 NH2 ARG A 6 -3.402 -12.096 -12.566 1.00 1.00 N ATOM 0 H ARG A 6 -5.635 -8.957 -7.534 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.801 -10.618 -7.788 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -4.988 -11.065 -6.753 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.132 -12.390 -6.837 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.717 -12.620 -9.051 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.304 -10.994 -9.338 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -3.991 -10.123 -8.695 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.441 -11.785 -8.615 1.00 1.00 H new ATOM 0 HE ARG A 6 -4.142 -10.263 -11.069 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -3.420 -13.451 -9.625 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.991 -14.185 -11.173 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -3.596 -11.208 -13.029 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.093 -12.900 -13.113 1.00 1.00 H new ATOM 97 N ARG A 7 -6.913 -10.134 -4.647 1.00 1.00 N ATOM 98 CA ARG A 7 -7.348 -10.270 -3.267 1.00 1.00 C ATOM 99 C ARG A 7 -8.605 -9.436 -3.018 1.00 1.00 C ATOM 100 O ARG A 7 -9.499 -9.855 -2.286 1.00 1.00 O ATOM 101 CB ARG A 7 -6.250 -9.827 -2.298 1.00 1.00 C ATOM 102 CG ARG A 7 -6.500 -10.381 -0.893 1.00 1.00 C ATOM 103 CD ARG A 7 -5.431 -11.404 -0.509 1.00 1.00 C ATOM 104 NE ARG A 7 -4.120 -10.732 -0.352 1.00 1.00 N ATOM 105 CZ ARG A 7 -2.932 -11.369 -0.411 1.00 1.00 C ATOM 106 NH1 ARG A 7 -2.876 -12.700 -0.624 1.00 1.00 N ATOM 107 NH2 ARG A 7 -1.824 -10.670 -0.255 1.00 1.00 N ATOM 0 H ARG A 7 -6.048 -9.608 -4.773 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.569 -11.323 -3.093 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.281 -10.169 -2.660 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.210 -8.738 -2.261 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -6.503 -9.564 -0.171 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -7.485 -10.846 -0.852 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -5.708 -11.900 0.421 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -5.364 -12.177 -1.275 1.00 1.00 H new ATOM 0 HE ARG A 7 -4.115 -9.725 -0.189 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -3.737 -13.234 -0.742 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -1.973 -13.172 -0.667 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.874 -9.664 -0.093 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -0.917 -11.135 -0.297 1.00 1.00 H new ATOM 120 N CYS A 8 -8.634 -8.270 -3.647 1.00 1.00 N ATOM 121 CA CYS A 8 -9.768 -7.371 -3.505 1.00 1.00 C ATOM 122 C CYS A 8 -11.001 -8.058 -4.098 1.00 1.00 C ATOM 123 O CYS A 8 -12.089 -7.986 -3.528 1.00 1.00 O ATOM 124 CB CYS A 8 -9.500 -6.014 -4.157 1.00 1.00 C ATOM 125 SG CYS A 8 -8.674 -4.791 -3.075 1.00 1.00 S ATOM 0 H CYS A 8 -7.891 -7.927 -4.256 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.942 -7.163 -2.449 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.884 -6.168 -5.043 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.448 -5.596 -4.496 1.00 1.00 H new ATOM 0 HG CYS A 8 -9.297 -4.729 -1.936 1.00 1.00 H new ATOM 130 N GLN A 9 -10.791 -8.703 -5.236 1.00 1.00 N ATOM 131 CA GLN A 9 -11.870 -9.400 -5.911 1.00 1.00 C ATOM 132 C GLN A 9 -12.324 -10.604 -5.084 1.00 1.00 C ATOM 133 O GLN A 9 -13.523 -10.838 -4.928 1.00 1.00 O ATOM 134 CB GLN A 9 -11.451 -9.826 -7.318 1.00 1.00 C ATOM 135 CG GLN A 9 -11.258 -11.343 -7.396 1.00 1.00 C ATOM 136 CD GLN A 9 -10.847 -11.772 -8.806 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.568 -12.117 -8.917 1.00 1.00 O flip ATOM 138 NE2 GLN A 9 -11.641 -11.790 -9.734 1.00 1.00 N flip ATOM 0 H GLN A 9 -9.888 -8.757 -5.707 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.713 -8.716 -6.011 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -12.209 -9.515 -8.037 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.524 -9.323 -7.593 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.496 -11.653 -6.681 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -12.183 -11.846 -7.114 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.611 -11.512 -9.581 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.335 -12.083 -10.662 1.00 1.00 H new ATOM 147 N LEU A 10 -11.344 -11.336 -4.575 1.00 1.00 N ATOM 148 CA LEU A 10 -11.628 -12.510 -3.769 1.00 1.00 C ATOM 149 C LEU A 10 -12.333 -12.080 -2.481 1.00 1.00 C ATOM 150 O LEU A 10 -13.081 -12.857 -1.890 1.00 1.00 O ATOM 151 CB LEU A 10 -10.352 -13.320 -3.533 1.00 1.00 C ATOM 152 CG LEU A 10 -9.801 -14.074 -4.744 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.402 -14.622 -4.460 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.766 -15.171 -5.194 1.00 1.00 C ATOM 0 H LEU A 10 -10.352 -11.138 -4.706 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.308 -13.179 -4.296 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.579 -12.644 -3.169 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.545 -14.041 -2.739 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.708 -13.369 -5.570 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.034 -15.154 -5.338 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.729 -13.797 -4.227 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.444 -15.306 -3.613 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.349 -15.691 -6.057 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -10.916 -15.880 -4.380 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.722 -14.725 -5.467 1.00 1.00 H new ATOM 166 N SER A 11 -12.065 -10.846 -2.082 1.00 1.00 N ATOM 167 CA SER A 11 -12.665 -10.303 -0.875 1.00 1.00 C ATOM 168 C SER A 11 -14.141 -9.986 -1.119 1.00 1.00 C ATOM 169 O SER A 11 -14.991 -10.301 -0.288 1.00 1.00 O ATOM 170 CB SER A 11 -11.922 -9.050 -0.408 1.00 1.00 C ATOM 171 OG SER A 11 -12.446 -7.866 -1.002 1.00 1.00 O ATOM 0 H SER A 11 -11.440 -10.206 -2.573 1.00 1.00 H new ATOM 0 HA SER A 11 -12.588 -11.053 -0.088 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.990 -8.972 0.677 1.00 1.00 H new ATOM 0 HB3 SER A 11 -10.864 -9.142 -0.656 1.00 1.00 H new ATOM 0 HG SER A 11 -12.013 -7.715 -1.868 1.00 1.00 H new ATOM 177 N CYS A 12 -14.399 -9.366 -2.261 1.00 1.00 N ATOM 178 CA CYS A 12 -15.757 -9.003 -2.625 1.00 1.00 C ATOM 179 C CYS A 12 -16.561 -10.289 -2.828 1.00 1.00 C ATOM 180 O CYS A 12 -17.712 -10.379 -2.408 1.00 1.00 O ATOM 181 CB CYS A 12 -15.792 -8.107 -3.864 1.00 1.00 C ATOM 182 SG CYS A 12 -15.175 -6.405 -3.599 1.00 1.00 S ATOM 0 H CYS A 12 -13.690 -9.106 -2.946 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.206 -8.418 -1.822 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.199 -8.575 -4.650 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.818 -8.054 -4.228 1.00 1.00 H new ATOM 187 N ARG A 13 -15.920 -11.253 -3.472 1.00 1.00 N ATOM 188 CA ARG A 13 -16.560 -12.532 -3.736 1.00 1.00 C ATOM 189 C ARG A 13 -17.240 -13.057 -2.469 1.00 1.00 C ATOM 190 O ARG A 13 -18.178 -13.849 -2.546 1.00 1.00 O ATOM 191 CB ARG A 13 -15.545 -13.563 -4.228 1.00 1.00 C ATOM 192 CG ARG A 13 -16.248 -14.753 -4.888 1.00 1.00 C ATOM 193 CD ARG A 13 -15.408 -16.026 -4.764 1.00 1.00 C ATOM 194 NE ARG A 13 -16.202 -17.093 -4.114 1.00 1.00 N ATOM 195 CZ ARG A 13 -15.862 -18.400 -4.125 1.00 1.00 C ATOM 196 NH1 ARG A 13 -14.741 -18.812 -4.753 1.00 1.00 N ATOM 197 NH2 ARG A 13 -16.646 -19.270 -3.513 1.00 1.00 N ATOM 0 H ARG A 13 -14.964 -11.175 -3.819 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.307 -12.376 -4.514 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.864 -13.097 -4.941 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.940 -13.912 -3.391 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -17.221 -14.909 -4.422 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.430 -14.534 -5.940 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.081 -16.354 -5.751 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.509 -15.824 -4.182 1.00 1.00 H new ATOM 0 HE ARG A 13 -17.058 -16.825 -3.628 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -14.142 -18.134 -5.225 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -14.492 -19.801 -4.756 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -17.493 -18.951 -3.042 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -16.405 -20.261 -3.511 1.00 1.00 H new ATOM 210 N SER A 14 -16.739 -12.594 -1.333 1.00 1.00 N ATOM 211 CA SER A 14 -17.285 -13.008 -0.053 1.00 1.00 C ATOM 212 C SER A 14 -18.803 -12.811 -0.044 1.00 1.00 C ATOM 213 O SER A 14 -19.541 -13.671 0.432 1.00 1.00 O ATOM 214 CB SER A 14 -16.642 -12.229 1.095 1.00 1.00 C ATOM 215 OG SER A 14 -15.264 -12.555 1.254 1.00 1.00 O ATOM 0 H SER A 14 -15.961 -11.937 -1.273 1.00 1.00 H new ATOM 0 HA SER A 14 -17.062 -14.065 0.090 1.00 1.00 H new ATOM 0 HB2 SER A 14 -16.743 -11.160 0.909 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.175 -12.443 2.022 1.00 1.00 H new ATOM 0 HG SER A 14 -14.715 -11.887 0.793 1.00 1.00 H new ATOM 221 N LEU A 15 -19.224 -11.674 -0.576 1.00 1.00 N ATOM 222 CA LEU A 15 -20.639 -11.353 -0.636 1.00 1.00 C ATOM 223 C LEU A 15 -21.288 -12.138 -1.777 1.00 1.00 C ATOM 224 O LEU A 15 -22.502 -12.338 -1.788 1.00 1.00 O ATOM 225 CB LEU A 15 -20.842 -9.841 -0.735 1.00 1.00 C ATOM 226 CG LEU A 15 -21.267 -9.135 0.551 1.00 1.00 C ATOM 227 CD1 LEU A 15 -22.641 -9.623 1.016 1.00 1.00 C ATOM 228 CD2 LEU A 15 -20.204 -9.294 1.639 1.00 1.00 C ATOM 0 H LEU A 15 -18.609 -10.962 -0.970 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.138 -11.658 0.284 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.911 -9.392 -1.082 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.594 -9.645 -1.499 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.358 -8.069 0.342 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -22.920 -9.105 1.933 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.381 -9.416 0.243 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.602 -10.696 1.203 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -20.531 -8.782 2.544 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.058 -10.353 1.853 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -19.265 -8.860 1.296 1.00 1.00 H new ATOM 240 N GLY A 16 -20.450 -12.559 -2.714 1.00 1.00 N ATOM 241 CA GLY A 16 -20.927 -13.318 -3.858 1.00 1.00 C ATOM 242 C GLY A 16 -20.689 -12.551 -5.161 1.00 1.00 C ATOM 243 O GLY A 16 -20.421 -13.151 -6.199 1.00 1.00 O ATOM 0 H GLY A 16 -19.444 -12.389 -2.704 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.416 -14.280 -3.899 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.991 -13.526 -3.743 1.00 1.00 H new ATOM 247 N LEU A 17 -20.796 -11.233 -5.062 1.00 1.00 N ATOM 248 CA LEU A 17 -20.596 -10.378 -6.220 1.00 1.00 C ATOM 249 C LEU A 17 -19.116 -10.387 -6.605 1.00 1.00 C ATOM 250 O LEU A 17 -18.308 -11.053 -5.962 1.00 1.00 O ATOM 251 CB LEU A 17 -21.155 -8.979 -5.954 1.00 1.00 C ATOM 252 CG LEU A 17 -20.285 -8.061 -5.093 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.885 -6.657 -5.011 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.055 -8.667 -3.708 1.00 1.00 C ATOM 0 H LEU A 17 -21.018 -10.737 -4.199 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.150 -10.760 -7.077 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.326 -8.490 -6.913 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.127 -9.083 -5.471 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.310 -7.967 -5.570 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.247 -6.024 -4.393 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.956 -6.233 -6.012 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.880 -6.712 -4.569 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.434 -7.995 -3.116 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -21.014 -8.809 -3.209 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.553 -9.629 -3.811 1.00 1.00 H new ATOM 266 N LEU A 18 -18.805 -9.637 -7.653 1.00 1.00 N ATOM 267 CA LEU A 18 -17.437 -9.551 -8.132 1.00 1.00 C ATOM 268 C LEU A 18 -16.778 -8.296 -7.553 1.00 1.00 C ATOM 269 O LEU A 18 -17.465 -7.353 -7.164 1.00 1.00 O ATOM 270 CB LEU A 18 -17.398 -9.616 -9.660 1.00 1.00 C ATOM 271 CG LEU A 18 -17.416 -8.271 -10.390 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.100 -8.033 -11.132 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.626 -8.168 -11.320 1.00 1.00 C ATOM 0 H LEU A 18 -19.478 -9.084 -8.183 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.857 -10.407 -7.785 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.500 -10.156 -9.958 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.251 -10.203 -10.001 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.514 -7.480 -9.647 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.139 -7.071 -11.642 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.275 -8.033 -10.419 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.947 -8.826 -11.864 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.615 -7.203 -11.826 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.585 -8.967 -12.061 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.542 -8.261 -10.737 1.00 1.00 H new ATOM 285 N GLY A 19 -15.453 -8.328 -7.515 1.00 1.00 N ATOM 286 CA GLY A 19 -14.694 -7.203 -6.990 1.00 1.00 C ATOM 287 C GLY A 19 -13.577 -6.800 -7.955 1.00 1.00 C ATOM 288 O GLY A 19 -13.144 -7.602 -8.780 1.00 1.00 O ATOM 0 H GLY A 19 -14.887 -9.112 -7.838 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.360 -6.356 -6.824 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.267 -7.467 -6.023 1.00 1.00 H new ATOM 292 N LYS A 20 -13.144 -5.554 -7.817 1.00 1.00 N ATOM 293 CA LYS A 20 -12.085 -5.033 -8.666 1.00 1.00 C ATOM 294 C LYS A 20 -11.387 -3.876 -7.951 1.00 1.00 C ATOM 295 O LYS A 20 -12.035 -2.912 -7.546 1.00 1.00 O ATOM 296 CB LYS A 20 -12.638 -4.664 -10.044 1.00 1.00 C ATOM 297 CG LYS A 20 -11.586 -3.921 -10.875 1.00 1.00 C ATOM 298 CD LYS A 20 -11.687 -2.409 -10.660 1.00 1.00 C ATOM 299 CE LYS A 20 -12.143 -1.704 -11.938 1.00 1.00 C ATOM 300 NZ LYS A 20 -10.980 -1.143 -12.664 1.00 1.00 N ATOM 0 H LYS A 20 -13.507 -4.892 -7.131 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.329 -5.797 -8.846 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -12.950 -5.567 -10.569 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.524 -4.040 -9.929 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -10.589 -4.266 -10.599 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -11.722 -4.152 -11.932 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -12.390 -2.199 -9.854 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.719 -2.017 -10.349 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -12.674 -2.408 -12.579 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -12.844 -0.907 -11.690 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -11.288 -0.334 -13.241 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -10.263 -0.827 -11.980 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -10.571 -1.873 -13.282 1.00 1.00 H new ATOM 313 N CYS A 21 -10.076 -4.008 -7.818 1.00 1.00 N ATOM 314 CA CYS A 21 -9.284 -2.984 -7.159 1.00 1.00 C ATOM 315 C CYS A 21 -9.188 -1.776 -8.093 1.00 1.00 C ATOM 316 O CYS A 21 -8.510 -1.831 -9.118 1.00 1.00 O ATOM 317 CB CYS A 21 -7.902 -3.508 -6.759 1.00 1.00 C ATOM 318 SG CYS A 21 -6.676 -2.211 -6.357 1.00 1.00 S ATOM 0 H CYS A 21 -9.542 -4.809 -8.155 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.770 -2.686 -6.230 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.014 -4.163 -5.895 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.511 -4.118 -7.573 1.00 1.00 H new ATOM 323 N ILE A 22 -9.875 -0.713 -7.703 1.00 1.00 N ATOM 324 CA ILE A 22 -9.876 0.503 -8.494 1.00 1.00 C ATOM 325 C ILE A 22 -8.812 1.458 -7.949 1.00 1.00 C ATOM 326 O ILE A 22 -8.923 1.945 -6.825 1.00 1.00 O ATOM 327 CB ILE A 22 -11.279 1.110 -8.539 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.985 0.763 -9.853 1.00 1.00 C ATOM 329 CG2 ILE A 22 -11.233 2.622 -8.298 1.00 1.00 C ATOM 330 CD1 ILE A 22 -13.438 0.354 -9.603 1.00 1.00 C ATOM 0 H ILE A 22 -10.434 -0.669 -6.851 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.613 0.286 -9.529 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.865 0.672 -7.731 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.955 1.622 -10.524 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -11.455 -0.049 -10.351 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -12.244 3.027 -8.335 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.798 2.821 -7.319 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.624 3.095 -9.068 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -13.917 0.113 -10.552 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -13.463 -0.520 -8.952 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -13.971 1.177 -9.127 1.00 1.00 H new ATOM 342 N GLY A 23 -7.803 1.698 -8.772 1.00 1.00 N ATOM 343 CA GLY A 23 -6.718 2.586 -8.388 1.00 1.00 C ATOM 344 C GLY A 23 -5.935 2.015 -7.204 1.00 1.00 C ATOM 345 O GLY A 23 -4.923 1.343 -7.392 1.00 1.00 O ATOM 0 H GLY A 23 -7.713 1.293 -9.704 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -6.048 2.734 -9.235 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -7.120 3.564 -8.125 1.00 1.00 H new ATOM 349 N VAL A 24 -6.435 2.305 -6.011 1.00 1.00 N ATOM 350 CA VAL A 24 -5.795 1.828 -4.798 1.00 1.00 C ATOM 351 C VAL A 24 -6.869 1.480 -3.763 1.00 1.00 C ATOM 352 O VAL A 24 -6.648 1.620 -2.561 1.00 1.00 O ATOM 353 CB VAL A 24 -4.795 2.870 -4.291 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.454 3.820 -3.289 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.565 2.194 -3.679 1.00 1.00 C ATOM 0 H VAL A 24 -7.275 2.864 -5.860 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.227 0.919 -4.997 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.464 3.462 -5.145 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.722 4.550 -2.944 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.284 4.337 -3.770 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -5.826 3.250 -2.438 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -2.869 2.955 -3.326 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -3.873 1.568 -2.842 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.076 1.577 -4.433 1.00 1.00 H new ATOM 365 N LYS A 25 -8.007 1.028 -4.270 1.00 1.00 N ATOM 366 CA LYS A 25 -9.115 0.657 -3.406 1.00 1.00 C ATOM 367 C LYS A 25 -9.825 -0.562 -3.993 1.00 1.00 C ATOM 368 O LYS A 25 -9.870 -0.734 -5.209 1.00 1.00 O ATOM 369 CB LYS A 25 -10.040 1.854 -3.176 1.00 1.00 C ATOM 370 CG LYS A 25 -10.952 1.619 -1.970 1.00 1.00 C ATOM 371 CD LYS A 25 -11.543 2.937 -1.465 1.00 1.00 C ATOM 372 CE LYS A 25 -12.631 3.448 -2.409 1.00 1.00 C ATOM 373 NZ LYS A 25 -12.794 4.913 -2.269 1.00 1.00 N ATOM 0 H LYS A 25 -8.185 0.910 -5.267 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.750 0.371 -2.420 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.444 2.753 -3.016 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -10.645 2.027 -4.066 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -11.757 0.937 -2.245 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -10.387 1.139 -1.170 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -11.960 2.794 -0.468 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -10.753 3.683 -1.377 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -12.372 3.202 -3.439 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -13.575 2.949 -2.190 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -13.537 5.243 -2.917 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -13.062 5.140 -1.290 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -11.897 5.386 -2.501 1.00 1.00 H new ATOM 386 N CYS A 26 -10.365 -1.377 -3.098 1.00 1.00 N ATOM 387 CA CYS A 26 -11.071 -2.577 -3.512 1.00 1.00 C ATOM 388 C CYS A 26 -12.544 -2.221 -3.720 1.00 1.00 C ATOM 389 O CYS A 26 -13.181 -1.652 -2.834 1.00 1.00 O ATOM 390 CB CYS A 26 -10.897 -3.713 -2.501 1.00 1.00 C ATOM 391 SG CYS A 26 -9.178 -3.972 -1.925 1.00 1.00 S ATOM 0 H CYS A 26 -10.328 -1.230 -2.089 1.00 1.00 H new ATOM 0 HA CYS A 26 -10.651 -2.943 -4.449 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -11.528 -3.510 -1.636 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.258 -4.638 -2.950 1.00 1.00 H new ATOM 0 HG CYS A 26 -8.484 -4.536 -2.869 1.00 1.00 H new ATOM 396 N GLU A 27 -13.044 -2.570 -4.897 1.00 1.00 N ATOM 397 CA GLU A 27 -14.430 -2.293 -5.232 1.00 1.00 C ATOM 398 C GLU A 27 -15.210 -3.601 -5.388 1.00 1.00 C ATOM 399 O GLU A 27 -14.628 -4.642 -5.693 1.00 1.00 O ATOM 400 CB GLU A 27 -14.529 -1.442 -6.500 1.00 1.00 C ATOM 401 CG GLU A 27 -15.147 -0.075 -6.196 1.00 1.00 C ATOM 402 CD GLU A 27 -16.578 -0.224 -5.675 1.00 1.00 C ATOM 403 OE1 GLU A 27 -16.784 -0.707 -4.553 1.00 1.00 O ATOM 404 OE2 GLU A 27 -17.496 0.181 -6.485 1.00 1.00 O ATOM 0 H GLU A 27 -12.514 -3.042 -5.630 1.00 1.00 H new ATOM 0 HA GLU A 27 -14.873 -1.723 -4.416 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.537 -1.309 -6.931 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.133 -1.961 -7.244 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -14.539 0.446 -5.456 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -15.146 0.537 -7.098 1.00 1.00 H new ATOM 412 N CYS A 28 -16.513 -3.506 -5.173 1.00 1.00 N ATOM 413 CA CYS A 28 -17.378 -4.667 -5.286 1.00 1.00 C ATOM 414 C CYS A 28 -18.568 -4.296 -6.173 1.00 1.00 C ATOM 415 O CYS A 28 -19.212 -3.271 -5.956 1.00 1.00 O ATOM 416 CB CYS A 28 -17.826 -5.175 -3.915 1.00 1.00 C ATOM 417 SG CYS A 28 -16.461 -5.546 -2.752 1.00 1.00 S ATOM 0 H CYS A 28 -16.992 -2.641 -4.921 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.828 -5.489 -5.743 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.478 -4.429 -3.462 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.422 -6.077 -4.054 1.00 1.00 H new ATOM 422 N VAL A 29 -18.824 -5.149 -7.154 1.00 1.00 N ATOM 423 CA VAL A 29 -19.924 -4.924 -8.074 1.00 1.00 C ATOM 424 C VAL A 29 -20.411 -6.269 -8.621 1.00 1.00 C ATOM 425 O VAL A 29 -19.617 -7.191 -8.806 1.00 1.00 O ATOM 426 CB VAL A 29 -19.496 -3.952 -9.175 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.313 -2.539 -8.617 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.221 -4.437 -9.870 1.00 1.00 C ATOM 0 H VAL A 29 -18.287 -5.998 -7.331 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.764 -4.460 -7.557 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.291 -3.918 -9.920 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.009 -1.867 -9.420 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.254 -2.192 -8.190 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.546 -2.550 -7.843 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.939 -3.728 -10.648 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.415 -4.514 -9.140 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.400 -5.415 -10.318 1.00 1.00 H new ATOM 438 N LYS A 30 -21.711 -6.338 -8.864 1.00 1.00 N ATOM 439 CA LYS A 30 -22.312 -7.554 -9.385 1.00 1.00 C ATOM 440 C LYS A 30 -21.901 -7.734 -10.847 1.00 1.00 C ATOM 441 O LYS A 30 -21.324 -6.829 -11.450 1.00 1.00 O ATOM 442 CB LYS A 30 -23.826 -7.540 -9.169 1.00 1.00 C ATOM 443 CG LYS A 30 -24.327 -8.908 -8.703 1.00 1.00 C ATOM 444 CD LYS A 30 -23.786 -9.248 -7.313 1.00 1.00 C ATOM 445 CE LYS A 30 -24.808 -10.050 -6.508 1.00 1.00 C ATOM 446 NZ LYS A 30 -24.953 -11.413 -7.068 1.00 1.00 N ATOM 0 H LYS A 30 -22.366 -5.571 -8.710 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.945 -8.424 -8.840 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.084 -6.783 -8.429 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.327 -7.262 -10.097 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -25.417 -8.912 -8.684 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -24.018 -9.674 -9.414 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -22.863 -9.820 -7.408 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.538 -8.330 -6.781 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -24.493 -10.110 -5.466 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.771 -9.540 -6.521 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -25.651 -11.945 -6.510 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -25.274 -11.350 -8.055 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -24.036 -11.902 -7.033 1.00 1.00 H new ATOM 459 N HIS A 31 -22.217 -8.907 -11.378 1.00 1.00 N ATOM 460 CA HIS A 31 -21.887 -9.215 -12.758 1.00 1.00 C ATOM 461 C HIS A 31 -22.763 -8.382 -13.694 1.00 1.00 C ATOM 462 O HIS A 31 -22.807 -7.156 -13.582 1.00 1.00 O ATOM 463 CB HIS A 31 -22.002 -10.719 -13.022 1.00 1.00 C ATOM 464 CG HIS A 31 -23.405 -11.180 -13.344 1.00 1.00 C ATOM 465 ND1 HIS A 31 -24.613 -10.609 -13.077 1.00 1.00 N flip ATOM 466 CD2 HIS A 31 -23.668 -12.358 -14.019 1.00 1.00 C flip ATOM 467 CE1 HIS A 31 -25.565 -11.396 -13.565 1.00 1.00 C flip ATOM 468 NE2 HIS A 31 -24.982 -12.481 -14.148 1.00 1.00 N flip ATOM 0 H HIS A 31 -22.698 -9.654 -10.877 1.00 1.00 H new ATOM 0 HA HIS A 31 -20.849 -8.948 -12.955 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -21.344 -10.984 -13.850 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -21.645 -11.260 -12.146 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -22.929 -13.058 -14.380 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -26.627 -11.207 -13.509 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -25.470 -13.252 -14.603 1.00 1.00 H new TER 476 HIS A 31