USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.267 (180deg=-0.267) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.00101 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -140:sc= -0.378 USER MOD Single : A 25 LYS NZ :NH3+ 144:sc= -1.23 (180deg=-2.23!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.388 7.868 0.143 1.00 0.00 N ATOM 2 CA GLY A 1 4.995 8.871 -0.822 1.00 0.00 C ATOM 3 C GLY A 1 4.822 8.316 -2.225 1.00 0.00 C ATOM 4 O GLY A 1 3.978 8.793 -2.978 1.00 0.00 O ATOM 0 H2 GLY A 1 5.490 8.308 1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.059 9.328 -0.501 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.745 9.661 -0.841 1.00 0.00 H new ATOM 8 N THR A 2 5.619 7.318 -2.590 1.00 0.00 N ATOM 9 CA THR A 2 5.526 6.738 -3.928 1.00 0.00 C ATOM 10 C THR A 2 4.691 5.460 -3.922 1.00 0.00 C ATOM 11 O THR A 2 5.094 4.467 -3.331 1.00 0.00 O ATOM 12 CB THR A 2 6.930 6.430 -4.486 1.00 0.00 C ATOM 13 OG1 THR A 2 7.769 7.582 -4.334 1.00 0.00 O ATOM 14 CG2 THR A 2 6.862 6.037 -5.955 1.00 0.00 C ATOM 0 H THR A 2 6.328 6.897 -1.989 1.00 0.00 H new ATOM 0 HA THR A 2 5.036 7.472 -4.568 1.00 0.00 H new ATOM 0 HB THR A 2 7.346 5.592 -3.927 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.662 7.385 -4.687 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.866 5.825 -6.322 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.241 5.148 -6.065 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.430 6.855 -6.531 1.00 0.00 H new ATOM 22 N PRO A 3 3.517 5.467 -4.581 1.00 0.00 N ATOM 23 CA PRO A 3 2.629 4.296 -4.642 1.00 0.00 C ATOM 24 C PRO A 3 3.364 3.017 -5.040 1.00 0.00 C ATOM 25 O PRO A 3 4.146 3.009 -5.989 1.00 0.00 O ATOM 26 CB PRO A 3 1.609 4.685 -5.712 1.00 0.00 C ATOM 27 CG PRO A 3 1.569 6.171 -5.666 1.00 0.00 C ATOM 28 CD PRO A 3 2.964 6.617 -5.320 1.00 0.00 C ATOM 0 HA PRO A 3 2.188 4.070 -3.671 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.910 4.326 -6.696 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.630 4.255 -5.502 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.255 6.582 -6.626 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.853 6.518 -4.921 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.548 6.839 -6.213 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.957 7.521 -4.711 1.00 0.00 H new ATOM 36 N CYS A 4 3.111 1.943 -4.301 1.00 0.00 N ATOM 37 CA CYS A 4 3.755 0.657 -4.556 1.00 0.00 C ATOM 38 C CYS A 4 3.034 -0.117 -5.656 1.00 0.00 C ATOM 39 O CYS A 4 3.178 -1.332 -5.766 1.00 0.00 O ATOM 40 CB CYS A 4 3.788 -0.169 -3.266 1.00 0.00 C ATOM 41 SG CYS A 4 4.458 0.737 -1.832 1.00 0.00 S ATOM 0 H CYS A 4 2.461 1.937 -3.515 1.00 0.00 H new ATOM 0 HA CYS A 4 4.774 0.847 -4.894 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.777 -0.503 -3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.389 -1.063 -3.433 1.00 0.00 H new ATOM 46 N GLY A 5 2.268 0.604 -6.469 1.00 0.00 N ATOM 47 CA GLY A 5 1.535 -0.010 -7.562 1.00 0.00 C ATOM 48 C GLY A 5 0.520 -1.034 -7.094 1.00 0.00 C ATOM 49 O GLY A 5 0.231 -1.990 -7.806 1.00 0.00 O ATOM 0 H GLY A 5 2.141 1.613 -6.389 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.023 0.767 -8.130 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.240 -0.490 -8.241 1.00 0.00 H new ATOM 53 N GLU A 6 -0.019 -0.826 -5.899 1.00 0.00 N ATOM 54 CA GLU A 6 -1.010 -1.735 -5.335 1.00 0.00 C ATOM 55 C GLU A 6 -1.754 -1.053 -4.191 1.00 0.00 C ATOM 56 O GLU A 6 -1.217 -0.166 -3.518 1.00 0.00 O ATOM 57 CB GLU A 6 -0.345 -3.035 -4.855 1.00 0.00 C ATOM 58 CG GLU A 6 -1.307 -4.061 -4.256 1.00 0.00 C ATOM 59 CD GLU A 6 -2.456 -4.438 -5.185 1.00 0.00 C ATOM 60 OE1 GLU A 6 -3.353 -3.587 -5.410 1.00 0.00 O ATOM 61 OE2 GLU A 6 -2.465 -5.581 -5.681 1.00 0.00 O ATOM 0 H GLU A 6 0.214 -0.034 -5.300 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.729 -1.994 -6.112 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.175 -3.493 -5.696 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.410 -2.787 -4.109 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.750 -4.961 -3.998 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.717 -3.663 -3.328 1.00 0.00 H new ATOM 68 N SER A 7 -2.987 -1.467 -3.992 1.00 0.00 N ATOM 69 CA SER A 7 -3.833 -0.921 -2.954 1.00 0.00 C ATOM 70 C SER A 7 -3.879 -1.844 -1.738 1.00 0.00 C ATOM 71 O SER A 7 -3.184 -2.857 -1.682 1.00 0.00 O ATOM 72 CB SER A 7 -5.242 -0.705 -3.508 1.00 0.00 C ATOM 73 OG SER A 7 -5.749 -1.889 -4.106 1.00 0.00 O ATOM 0 H SER A 7 -3.433 -2.196 -4.549 1.00 0.00 H new ATOM 0 HA SER A 7 -3.417 0.034 -2.632 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.906 -0.388 -2.704 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.226 0.099 -4.244 1.00 0.00 H new ATOM 0 HG SER A 7 -6.651 -1.721 -4.450 1.00 0.00 H new ATOM 79 N CYS A 8 -4.715 -1.489 -0.778 1.00 0.00 N ATOM 80 CA CYS A 8 -4.881 -2.280 0.431 1.00 0.00 C ATOM 81 C CYS A 8 -6.294 -2.099 0.969 1.00 0.00 C ATOM 82 O CYS A 8 -6.512 -1.952 2.170 1.00 0.00 O ATOM 83 CB CYS A 8 -3.841 -1.891 1.489 1.00 0.00 C ATOM 84 SG CYS A 8 -3.935 -0.159 2.053 1.00 0.00 S ATOM 0 H CYS A 8 -5.295 -0.650 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.725 -3.331 0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.959 -2.546 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.846 -2.073 1.084 1.00 0.00 H new ATOM 89 N VAL A 9 -7.254 -2.099 0.051 1.00 0.00 N ATOM 90 CA VAL A 9 -8.658 -1.926 0.404 1.00 0.00 C ATOM 91 C VAL A 9 -9.185 -3.140 1.160 1.00 0.00 C ATOM 92 O VAL A 9 -9.943 -3.015 2.118 1.00 0.00 O ATOM 93 CB VAL A 9 -9.528 -1.703 -0.847 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.941 -1.291 -0.462 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.897 -0.671 -1.772 1.00 0.00 C ATOM 0 H VAL A 9 -7.084 -2.217 -0.948 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.718 -1.045 1.043 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.587 -2.649 -1.386 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.534 -1.140 -1.364 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.396 -2.074 0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.907 -0.363 0.109 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.531 -0.532 -2.648 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.795 0.277 -1.244 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.913 -1.018 -2.088 1.00 0.00 H new ATOM 105 N TYR A 10 -8.779 -4.315 0.708 1.00 0.00 N ATOM 106 CA TYR A 10 -9.207 -5.565 1.326 1.00 0.00 C ATOM 107 C TYR A 10 -8.092 -6.177 2.166 1.00 0.00 C ATOM 108 O TYR A 10 -8.302 -6.554 3.315 1.00 0.00 O ATOM 109 CB TYR A 10 -9.657 -6.572 0.260 1.00 0.00 C ATOM 110 CG TYR A 10 -10.959 -6.214 -0.430 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.075 -5.063 -1.200 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.074 -7.033 -0.306 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.263 -4.740 -1.826 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.265 -6.717 -0.930 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.355 -5.568 -1.688 1.00 0.00 C ATOM 116 OH TYR A 10 -14.539 -5.249 -2.310 1.00 0.00 O ATOM 0 H TYR A 10 -8.151 -4.432 -0.087 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.049 -5.334 1.979 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.873 -6.660 -0.493 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.764 -7.552 0.725 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.222 -4.410 -1.311 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.009 -7.932 0.289 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.335 -3.842 -2.421 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.122 -7.366 -0.825 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.208 -5.937 -2.112 1.00 0.00 H new ATOM 126 N ILE A 11 -6.909 -6.280 1.580 1.00 0.00 N ATOM 127 CA ILE A 11 -5.764 -6.853 2.273 1.00 0.00 C ATOM 128 C ILE A 11 -4.714 -5.784 2.541 1.00 0.00 C ATOM 129 O ILE A 11 -4.504 -4.898 1.718 1.00 0.00 O ATOM 130 CB ILE A 11 -5.116 -8.027 1.488 1.00 0.00 C ATOM 131 CG1 ILE A 11 -4.507 -7.564 0.148 1.00 0.00 C ATOM 132 CG2 ILE A 11 -6.133 -9.139 1.261 1.00 0.00 C ATOM 133 CD1 ILE A 11 -5.520 -7.232 -0.933 1.00 0.00 C ATOM 0 H ILE A 11 -6.716 -5.974 0.626 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.139 -7.251 3.216 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.298 -8.414 2.096 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.890 -6.684 0.331 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.844 -8.346 -0.223 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.664 -9.954 0.710 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.489 -9.509 2.223 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.975 -8.751 0.688 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.998 -6.917 -1.836 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.122 -8.114 -1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.168 -6.426 -0.589 1.00 0.00 H new ATOM 145 N PRO A 12 -4.044 -5.848 3.703 1.00 0.00 N ATOM 146 CA PRO A 12 -3.013 -4.878 4.077 1.00 0.00 C ATOM 147 C PRO A 12 -1.805 -4.939 3.148 1.00 0.00 C ATOM 148 O PRO A 12 -1.585 -5.939 2.460 1.00 0.00 O ATOM 149 CB PRO A 12 -2.610 -5.283 5.498 1.00 0.00 C ATOM 150 CG PRO A 12 -3.682 -6.210 5.970 1.00 0.00 C ATOM 151 CD PRO A 12 -4.240 -6.867 4.742 1.00 0.00 C ATOM 0 HA PRO A 12 -3.384 -3.855 4.010 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.637 -5.773 5.505 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.532 -4.411 6.147 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.279 -6.952 6.659 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.459 -5.665 6.507 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.714 -7.792 4.505 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.293 -7.122 4.864 1.00 0.00 H new ATOM 159 N CYS A 13 -1.033 -3.861 3.128 1.00 0.00 N ATOM 160 CA CYS A 13 0.151 -3.774 2.282 1.00 0.00 C ATOM 161 C CYS A 13 1.155 -4.871 2.617 1.00 0.00 C ATOM 162 O CYS A 13 1.774 -4.855 3.681 1.00 0.00 O ATOM 163 CB CYS A 13 0.816 -2.407 2.451 1.00 0.00 C ATOM 164 SG CYS A 13 -0.282 -1.002 2.083 1.00 0.00 S ATOM 0 H CYS A 13 -1.207 -3.029 3.692 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.168 -3.904 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.178 -2.314 3.475 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.688 -2.355 1.799 1.00 0.00 H new ATOM 169 N ILE A 14 1.314 -5.816 1.695 1.00 0.00 N ATOM 170 CA ILE A 14 2.246 -6.921 1.881 1.00 0.00 C ATOM 171 C ILE A 14 3.675 -6.396 1.964 1.00 0.00 C ATOM 172 O ILE A 14 4.449 -6.787 2.836 1.00 0.00 O ATOM 173 CB ILE A 14 2.141 -7.946 0.727 1.00 0.00 C ATOM 174 CG1 ILE A 14 0.699 -8.451 0.586 1.00 0.00 C ATOM 175 CG2 ILE A 14 3.096 -9.112 0.950 1.00 0.00 C ATOM 176 CD1 ILE A 14 0.163 -9.139 1.827 1.00 0.00 C ATOM 0 H ILE A 14 0.808 -5.838 0.810 1.00 0.00 H new ATOM 0 HA ILE A 14 1.984 -7.422 2.813 1.00 0.00 H new ATOM 0 HB ILE A 14 2.425 -7.446 -0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.052 -7.608 0.342 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.648 -9.145 -0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.005 -9.820 0.126 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.120 -8.740 0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.848 -9.611 1.887 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.861 -9.467 1.648 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.785 -10.003 2.061 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.179 -8.442 2.665 1.00 0.00 H new ATOM 188 N SER A 15 4.010 -5.490 1.055 1.00 0.00 N ATOM 189 CA SER A 15 5.337 -4.891 1.013 1.00 0.00 C ATOM 190 C SER A 15 5.476 -3.772 2.052 1.00 0.00 C ATOM 191 O SER A 15 6.240 -2.825 1.860 1.00 0.00 O ATOM 192 CB SER A 15 5.594 -4.341 -0.390 1.00 0.00 C ATOM 193 OG SER A 15 5.227 -5.290 -1.377 1.00 0.00 O ATOM 0 H SER A 15 3.375 -5.152 0.332 1.00 0.00 H new ATOM 0 HA SER A 15 6.074 -5.658 1.252 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.027 -3.421 -0.535 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.648 -4.086 -0.498 1.00 0.00 H new ATOM 0 HG SER A 15 5.397 -4.918 -2.268 1.00 0.00 H new ATOM 199 N GLY A 16 4.740 -3.893 3.154 1.00 0.00 N ATOM 200 CA GLY A 16 4.791 -2.894 4.207 1.00 0.00 C ATOM 201 C GLY A 16 6.181 -2.725 4.773 1.00 0.00 C ATOM 202 O GLY A 16 6.584 -1.622 5.132 1.00 0.00 O ATOM 0 H GLY A 16 4.106 -4.671 3.337 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.443 -1.939 3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.108 -3.178 5.007 1.00 0.00 H new ATOM 206 N VAL A 17 6.916 -3.825 4.840 1.00 0.00 N ATOM 207 CA VAL A 17 8.280 -3.820 5.357 1.00 0.00 C ATOM 208 C VAL A 17 9.203 -2.974 4.475 1.00 0.00 C ATOM 209 O VAL A 17 10.255 -2.514 4.914 1.00 0.00 O ATOM 210 CB VAL A 17 8.830 -5.263 5.487 1.00 0.00 C ATOM 211 CG1 VAL A 17 8.951 -5.930 4.125 1.00 0.00 C ATOM 212 CG2 VAL A 17 10.165 -5.279 6.221 1.00 0.00 C ATOM 0 H VAL A 17 6.588 -4.743 4.540 1.00 0.00 H new ATOM 0 HA VAL A 17 8.254 -3.372 6.350 1.00 0.00 H new ATOM 0 HB VAL A 17 8.116 -5.836 6.078 1.00 0.00 H new ATOM 0 HG11 VAL A 17 9.339 -6.941 4.248 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.970 -5.973 3.653 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.631 -5.354 3.497 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.526 -6.305 6.297 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.890 -4.679 5.671 1.00 0.00 H new ATOM 0 HG23 VAL A 17 10.035 -4.865 7.221 1.00 0.00 H new ATOM 222 N ILE A 18 8.792 -2.767 3.234 1.00 0.00 N ATOM 223 CA ILE A 18 9.570 -1.973 2.290 1.00 0.00 C ATOM 224 C ILE A 18 9.266 -0.490 2.465 1.00 0.00 C ATOM 225 O ILE A 18 9.961 0.376 1.935 1.00 0.00 O ATOM 226 CB ILE A 18 9.288 -2.394 0.828 1.00 0.00 C ATOM 227 CG1 ILE A 18 9.271 -3.920 0.718 1.00 0.00 C ATOM 228 CG2 ILE A 18 10.335 -1.805 -0.111 1.00 0.00 C ATOM 229 CD1 ILE A 18 9.147 -4.438 -0.701 1.00 0.00 C ATOM 0 H ILE A 18 7.921 -3.138 2.854 1.00 0.00 H new ATOM 0 HA ILE A 18 10.624 -2.153 2.500 1.00 0.00 H new ATOM 0 HB ILE A 18 8.312 -2.008 0.535 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.186 -4.315 1.159 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.440 -4.307 1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.120 -2.112 -1.134 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.311 -0.717 -0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.324 -2.164 0.175 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.142 -5.528 -0.691 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.218 -4.075 -1.141 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.991 -4.084 -1.293 1.00 0.00 H new ATOM 241 N GLY A 19 8.222 -0.208 3.221 1.00 0.00 N ATOM 242 CA GLY A 19 7.831 1.162 3.463 1.00 0.00 C ATOM 243 C GLY A 19 6.418 1.432 3.000 1.00 0.00 C ATOM 244 O GLY A 19 5.868 2.505 3.254 1.00 0.00 O ATOM 0 H GLY A 19 7.634 -0.907 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.913 1.381 4.528 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.517 1.833 2.946 1.00 0.00 H new ATOM 248 N CYS A 20 5.827 0.460 2.313 1.00 0.00 N ATOM 249 CA CYS A 20 4.465 0.613 1.818 1.00 0.00 C ATOM 250 C CYS A 20 3.478 0.701 2.975 1.00 0.00 C ATOM 251 O CYS A 20 3.412 -0.184 3.825 1.00 0.00 O ATOM 252 CB CYS A 20 4.078 -0.540 0.896 1.00 0.00 C ATOM 253 SG CYS A 20 5.136 -0.709 -0.578 1.00 0.00 S ATOM 0 H CYS A 20 6.265 -0.433 2.088 1.00 0.00 H new ATOM 0 HA CYS A 20 4.427 1.540 1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.113 -1.470 1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.046 -0.402 0.574 1.00 0.00 H new ATOM 258 N SER A 21 2.719 1.777 2.993 1.00 0.00 N ATOM 259 CA SER A 21 1.733 2.017 4.031 1.00 0.00 C ATOM 260 C SER A 21 0.388 2.359 3.408 1.00 0.00 C ATOM 261 O SER A 21 0.331 2.940 2.322 1.00 0.00 O ATOM 262 CB SER A 21 2.192 3.160 4.934 1.00 0.00 C ATOM 263 OG SER A 21 3.497 2.922 5.430 1.00 0.00 O ATOM 0 H SER A 21 2.767 2.512 2.288 1.00 0.00 H new ATOM 0 HA SER A 21 1.626 1.112 4.629 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.176 4.097 4.377 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.497 3.272 5.767 1.00 0.00 H new ATOM 0 HG SER A 21 3.770 3.668 6.004 1.00 0.00 H new ATOM 269 N CYS A 22 -0.686 1.987 4.090 1.00 0.00 N ATOM 270 CA CYS A 22 -2.026 2.249 3.594 1.00 0.00 C ATOM 271 C CYS A 22 -2.347 3.736 3.577 1.00 0.00 C ATOM 272 O CYS A 22 -2.609 4.348 4.611 1.00 0.00 O ATOM 273 CB CYS A 22 -3.068 1.501 4.426 1.00 0.00 C ATOM 274 SG CYS A 22 -3.255 -0.248 3.967 1.00 0.00 S ATOM 0 H CYS A 22 -0.654 1.503 4.987 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.061 1.887 2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.792 1.563 5.479 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.031 2.000 4.319 1.00 0.00 H new ATOM 279 N THR A 23 -2.350 4.295 2.383 1.00 0.00 N ATOM 280 CA THR A 23 -2.664 5.692 2.177 1.00 0.00 C ATOM 281 C THR A 23 -3.954 5.788 1.375 1.00 0.00 C ATOM 282 O THR A 23 -3.954 5.602 0.158 1.00 0.00 O ATOM 283 CB THR A 23 -1.525 6.409 1.430 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.267 6.047 2.016 1.00 0.00 O ATOM 285 CG2 THR A 23 -1.699 7.920 1.487 1.00 0.00 C ATOM 0 H THR A 23 -2.133 3.788 1.525 1.00 0.00 H new ATOM 0 HA THR A 23 -2.786 6.178 3.145 1.00 0.00 H new ATOM 0 HB THR A 23 -1.551 6.101 0.385 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.314 6.835 2.057 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.880 8.401 0.951 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.647 8.195 1.024 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.695 8.248 2.527 1.00 0.00 H new ATOM 293 N ASP A 24 -5.052 6.040 2.078 1.00 0.00 N ATOM 294 CA ASP A 24 -6.377 6.136 1.467 1.00 0.00 C ATOM 295 C ASP A 24 -6.679 4.900 0.616 1.00 0.00 C ATOM 296 O ASP A 24 -7.025 4.998 -0.562 1.00 0.00 O ATOM 297 CB ASP A 24 -6.526 7.412 0.630 1.00 0.00 C ATOM 298 CG ASP A 24 -7.969 7.668 0.235 1.00 0.00 C ATOM 299 OD1 ASP A 24 -8.866 6.978 0.772 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.213 8.548 -0.608 1.00 0.00 O ATOM 0 H ASP A 24 -5.051 6.184 3.088 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.103 6.185 2.279 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.149 8.263 1.197 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.913 7.330 -0.268 1.00 0.00 H new ATOM 305 N LYS A 25 -6.549 3.735 1.244 1.00 0.00 N ATOM 306 CA LYS A 25 -6.812 2.442 0.599 1.00 0.00 C ATOM 307 C LYS A 25 -5.751 2.059 -0.438 1.00 0.00 C ATOM 308 O LYS A 25 -5.850 0.999 -1.047 1.00 0.00 O ATOM 309 CB LYS A 25 -8.195 2.440 -0.066 1.00 0.00 C ATOM 310 CG LYS A 25 -9.355 2.431 0.916 1.00 0.00 C ATOM 311 CD LYS A 25 -10.660 2.862 0.254 1.00 0.00 C ATOM 312 CE LYS A 25 -10.831 4.380 0.236 1.00 0.00 C ATOM 313 NZ LYS A 25 -9.838 5.071 -0.634 1.00 0.00 N ATOM 0 H LYS A 25 -6.257 3.655 2.218 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.777 1.697 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.280 3.319 -0.705 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.274 1.567 -0.713 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.471 1.430 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.132 3.098 1.749 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.688 2.484 -0.768 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.499 2.411 0.784 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.837 4.622 -0.108 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.741 4.762 1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.289 5.886 -1.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.039 5.400 -0.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.492 4.410 -1.358 1.00 0.00 H new ATOM 327 N VAL A 26 -4.747 2.901 -0.646 1.00 0.00 N ATOM 328 CA VAL A 26 -3.699 2.598 -1.621 1.00 0.00 C ATOM 329 C VAL A 26 -2.339 2.545 -0.931 1.00 0.00 C ATOM 330 O VAL A 26 -2.021 3.405 -0.121 1.00 0.00 O ATOM 331 CB VAL A 26 -3.661 3.638 -2.763 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.678 3.215 -3.847 1.00 0.00 C ATOM 333 CG2 VAL A 26 -5.048 3.847 -3.352 1.00 0.00 C ATOM 0 H VAL A 26 -4.633 3.791 -0.160 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.928 1.626 -2.057 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.322 4.585 -2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.668 3.962 -4.641 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.680 3.127 -3.419 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.982 2.253 -4.259 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.996 4.583 -4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.420 2.903 -3.750 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.723 4.205 -2.575 1.00 0.00 H new ATOM 343 N CYS A 27 -1.544 1.530 -1.235 1.00 0.00 N ATOM 344 CA CYS A 27 -0.237 1.389 -0.609 1.00 0.00 C ATOM 345 C CYS A 27 0.791 2.347 -1.200 1.00 0.00 C ATOM 346 O CYS A 27 1.143 2.254 -2.377 1.00 0.00 O ATOM 347 CB CYS A 27 0.265 -0.049 -0.741 1.00 0.00 C ATOM 348 SG CYS A 27 -0.764 -1.269 0.130 1.00 0.00 S ATOM 0 H CYS A 27 -1.778 0.797 -1.905 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.359 1.640 0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.309 -0.313 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.283 -0.105 -0.356 1.00 0.00 H new ATOM 353 N TYR A 28 1.296 3.242 -0.362 1.00 0.00 N ATOM 354 CA TYR A 28 2.319 4.191 -0.776 1.00 0.00 C ATOM 355 C TYR A 28 3.613 3.877 -0.057 1.00 0.00 C ATOM 356 O TYR A 28 3.612 3.523 1.116 1.00 0.00 O ATOM 357 CB TYR A 28 1.935 5.639 -0.473 1.00 0.00 C ATOM 358 CG TYR A 28 0.915 6.250 -1.412 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.199 5.542 -1.838 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.074 7.553 -1.868 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.123 6.111 -2.692 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.154 8.129 -2.720 1.00 0.00 C ATOM 363 CZ TYR A 28 -0.943 7.404 -3.130 1.00 0.00 C ATOM 364 OH TYR A 28 -1.861 7.972 -3.980 1.00 0.00 O ATOM 0 H TYR A 28 1.012 3.330 0.614 1.00 0.00 H new ATOM 0 HA TYR A 28 2.431 4.092 -1.856 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.544 5.688 0.543 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.838 6.249 -0.497 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.346 4.528 -1.496 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.933 8.125 -1.550 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.984 5.544 -3.015 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.293 9.143 -3.064 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.587 8.889 -4.192 1.00 0.00 H new ATOM 374 N LEU A 29 4.705 4.032 -0.758 1.00 0.00 N ATOM 375 CA LEU A 29 6.021 3.792 -0.208 1.00 0.00 C ATOM 376 C LEU A 29 6.637 5.131 0.133 1.00 0.00 C ATOM 377 O LEU A 29 7.333 5.737 -0.685 1.00 0.00 O ATOM 378 CB LEU A 29 6.894 3.020 -1.208 1.00 0.00 C ATOM 379 CG LEU A 29 8.034 2.188 -0.604 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.595 1.233 -1.645 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.144 3.080 -0.067 1.00 0.00 C ATOM 0 H LEU A 29 4.711 4.330 -1.733 1.00 0.00 H new ATOM 0 HA LEU A 29 5.948 3.180 0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.251 2.354 -1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.324 3.734 -1.911 1.00 0.00 H new ATOM 0 HG LEU A 29 7.626 1.615 0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.403 0.648 -1.205 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.806 0.563 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.979 1.802 -2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.936 2.461 0.354 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.549 3.685 -0.878 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.743 3.733 0.708 1.00 0.00 H new ATOM 393 N ASN A 30 6.329 5.597 1.334 1.00 0.00 N ATOM 394 CA ASN A 30 6.813 6.884 1.829 1.00 0.00 C ATOM 395 C ASN A 30 6.504 8.005 0.842 1.00 0.00 C ATOM 396 O ASN A 30 7.258 8.968 0.717 1.00 0.00 O ATOM 397 CB ASN A 30 8.316 6.821 2.102 1.00 0.00 C ATOM 398 CG ASN A 30 8.657 5.903 3.261 1.00 0.00 C ATOM 399 OD1 ASN A 30 9.349 4.810 2.973 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 8.291 6.167 4.404 1.00 0.00 N flip ATOM 0 H ASN A 30 5.736 5.096 1.996 1.00 0.00 H new ATOM 0 HA ASN A 30 6.293 7.100 2.763 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.831 6.476 1.205 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.686 7.824 2.316 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.760 7.019 4.586 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.518 5.535 5.171 1.00 0.00 H new