USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 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 Single : A 5 TYR OH : rot 66:sc= 1.16 USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.36 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= 0.144 (180deg=-0.136) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -49:sc= 0.295 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.27! C(o=-3.3!,f=-8.6!) USER MOD Single : A 25 ASN : amide:sc= -2.88! C(o=-2.9!,f=-3.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -12.230 1.839 7.175 1.00 0.00 N ATOM 14 CA VAL A 2 -11.582 0.559 6.906 1.00 0.00 C ATOM 15 C VAL A 2 -10.322 0.748 6.072 1.00 0.00 C ATOM 16 O VAL A 2 -10.066 1.831 5.545 1.00 0.00 O ATOM 17 CB VAL A 2 -12.521 -0.424 6.172 1.00 0.00 C ATOM 18 CG1 VAL A 2 -12.263 -1.852 6.634 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.982 -0.046 6.380 1.00 0.00 C ATOM 0 HA VAL A 2 -11.322 0.137 7.877 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.309 -0.362 5.105 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.933 -2.532 6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.229 -2.123 6.419 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.442 -1.925 7.707 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.620 -0.755 5.852 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.216 -0.070 7.444 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.157 0.958 5.992 1.00 0.00 H new ATOM 29 N CYS A 3 -9.542 -0.318 5.958 1.00 0.00 N ATOM 30 CA CYS A 3 -8.303 -0.284 5.189 1.00 0.00 C ATOM 31 C CYS A 3 -8.592 -0.315 3.692 1.00 0.00 C ATOM 32 O CYS A 3 -9.192 -1.263 3.185 1.00 0.00 O ATOM 33 CB CYS A 3 -7.410 -1.465 5.573 1.00 0.00 C ATOM 34 SG CYS A 3 -5.791 -1.477 4.737 1.00 0.00 S ATOM 0 H CYS A 3 -9.745 -1.220 6.389 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.784 0.646 5.421 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.250 -1.450 6.651 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.933 -2.393 5.341 1.00 0.00 H new ATOM 39 N VAL A 4 -8.160 0.727 2.989 1.00 0.00 N ATOM 40 CA VAL A 4 -8.373 0.817 1.550 1.00 0.00 C ATOM 41 C VAL A 4 -7.113 0.429 0.784 1.00 0.00 C ATOM 42 O VAL A 4 -6.045 1.006 0.991 1.00 0.00 O ATOM 43 CB VAL A 4 -8.801 2.236 1.128 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.332 2.232 -0.297 1.00 0.00 C ATOM 45 CG2 VAL A 4 -9.842 2.791 2.090 1.00 0.00 C ATOM 0 H VAL A 4 -7.661 1.520 3.392 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.174 0.120 1.306 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.925 2.884 1.164 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.629 3.243 -0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.553 1.882 -0.974 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.195 1.569 -0.362 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.131 3.794 1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.719 2.144 2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.422 2.834 3.095 1.00 0.00 H new ATOM 55 N TYR A 5 -7.246 -0.554 -0.100 1.00 0.00 N ATOM 56 CA TYR A 5 -6.120 -1.026 -0.899 1.00 0.00 C ATOM 57 C TYR A 5 -5.684 0.027 -1.913 1.00 0.00 C ATOM 58 O TYR A 5 -4.491 0.245 -2.121 1.00 0.00 O ATOM 59 CB TYR A 5 -6.495 -2.316 -1.622 1.00 0.00 C ATOM 60 CG TYR A 5 -5.321 -3.232 -1.884 1.00 0.00 C ATOM 61 CD1 TYR A 5 -4.298 -2.853 -2.743 1.00 0.00 C ATOM 62 CD2 TYR A 5 -5.239 -4.478 -1.274 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.225 -3.690 -2.987 1.00 0.00 C ATOM 64 CE2 TYR A 5 -4.169 -5.319 -1.512 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.165 -4.921 -2.369 1.00 0.00 C ATOM 66 OH TYR A 5 -2.099 -5.757 -2.610 1.00 0.00 O ATOM 0 H TYR A 5 -8.124 -1.040 -0.282 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.285 -1.218 -0.225 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.236 -2.852 -1.029 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.967 -2.065 -2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.341 -1.889 -3.228 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.024 -4.794 -0.603 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.438 -3.381 -3.658 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.119 -6.284 -1.029 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.281 -5.356 -2.249 1.00 0.00 H new ATOM 76 N ARG A 6 -6.658 0.669 -2.548 1.00 0.00 N ATOM 77 CA ARG A 6 -6.379 1.690 -3.548 1.00 0.00 C ATOM 78 C ARG A 6 -5.745 2.929 -2.923 1.00 0.00 C ATOM 79 O ARG A 6 -4.871 3.558 -3.521 1.00 0.00 O ATOM 80 CB ARG A 6 -7.663 2.076 -4.276 1.00 0.00 C ATOM 81 CG ARG A 6 -7.451 2.426 -5.740 1.00 0.00 C ATOM 82 CD ARG A 6 -8.565 3.317 -6.269 1.00 0.00 C ATOM 83 NE ARG A 6 -8.042 4.520 -6.913 1.00 0.00 N ATOM 84 CZ ARG A 6 -8.803 5.418 -7.534 1.00 0.00 C ATOM 85 NH1 ARG A 6 -10.119 5.253 -7.600 1.00 0.00 N ATOM 86 NH2 ARG A 6 -8.248 6.486 -8.091 1.00 0.00 N ATOM 0 H ARG A 6 -7.651 0.499 -2.386 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.668 1.271 -4.261 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.372 1.251 -4.207 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.116 2.928 -3.769 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.493 2.931 -5.859 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.404 1.511 -6.331 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.170 2.757 -6.982 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.223 3.602 -5.448 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.035 4.681 -6.885 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.552 4.434 -7.173 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.696 5.945 -8.077 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.238 6.619 -8.043 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.831 7.174 -8.567 1.00 0.00 H new ATOM 100 N THR A 7 -6.184 3.274 -1.717 1.00 0.00 N ATOM 101 CA THR A 7 -5.654 4.437 -1.021 1.00 0.00 C ATOM 102 C THR A 7 -4.260 4.145 -0.496 1.00 0.00 C ATOM 103 O THR A 7 -3.357 4.975 -0.596 1.00 0.00 O ATOM 104 CB THR A 7 -6.575 4.836 0.133 1.00 0.00 C ATOM 105 OG1 THR A 7 -7.933 4.759 -0.259 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.322 6.239 0.642 1.00 0.00 C ATOM 0 H THR A 7 -6.904 2.765 -1.204 1.00 0.00 H new ATOM 0 HA THR A 7 -5.600 5.266 -1.727 1.00 0.00 H new ATOM 0 HB THR A 7 -6.356 4.131 0.935 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.506 5.016 0.493 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.008 6.459 1.460 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.295 6.317 0.999 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.480 6.953 -0.166 1.00 0.00 H new ATOM 114 N CYS A 8 -4.092 2.951 0.054 1.00 0.00 N ATOM 115 CA CYS A 8 -2.801 2.537 0.588 1.00 0.00 C ATOM 116 C CYS A 8 -1.797 2.345 -0.541 1.00 0.00 C ATOM 117 O CYS A 8 -0.620 2.683 -0.408 1.00 0.00 O ATOM 118 CB CYS A 8 -2.941 1.241 1.389 1.00 0.00 C ATOM 119 SG CYS A 8 -1.409 0.721 2.228 1.00 0.00 S ATOM 0 H CYS A 8 -4.831 2.253 0.142 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.439 3.321 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.726 1.369 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.265 0.445 0.719 1.00 0.00 H new ATOM 124 N ASP A 9 -2.275 1.802 -1.656 1.00 0.00 N ATOM 125 CA ASP A 9 -1.430 1.564 -2.816 1.00 0.00 C ATOM 126 C ASP A 9 -0.958 2.880 -3.422 1.00 0.00 C ATOM 127 O ASP A 9 0.235 3.075 -3.649 1.00 0.00 O ATOM 128 CB ASP A 9 -2.188 0.746 -3.864 1.00 0.00 C ATOM 129 CG ASP A 9 -1.273 0.191 -4.937 1.00 0.00 C ATOM 130 OD1 ASP A 9 -0.070 0.006 -4.656 1.00 0.00 O ATOM 131 OD2 ASP A 9 -1.760 -0.060 -6.060 1.00 0.00 O ATOM 0 H ASP A 9 -3.247 1.518 -1.779 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.555 1.001 -2.490 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.708 -0.077 -3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.950 1.372 -4.328 1.00 0.00 H new ATOM 136 N LYS A 10 -1.902 3.782 -3.682 1.00 0.00 N ATOM 137 CA LYS A 10 -1.578 5.080 -4.264 1.00 0.00 C ATOM 138 C LYS A 10 -0.644 5.875 -3.354 1.00 0.00 C ATOM 139 O LYS A 10 0.398 6.367 -3.792 1.00 0.00 O ATOM 140 CB LYS A 10 -2.853 5.876 -4.530 1.00 0.00 C ATOM 141 CG LYS A 10 -3.091 6.170 -6.002 1.00 0.00 C ATOM 142 CD LYS A 10 -3.576 7.595 -6.217 1.00 0.00 C ATOM 143 CE LYS A 10 -3.452 8.012 -7.674 1.00 0.00 C ATOM 144 NZ LYS A 10 -4.624 7.572 -8.479 1.00 0.00 N ATOM 0 H LYS A 10 -2.895 3.637 -3.499 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.064 4.905 -5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.706 5.323 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.804 6.818 -3.983 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.168 6.011 -6.559 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.827 5.471 -6.399 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.616 7.678 -5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.998 8.276 -5.592 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.357 9.096 -7.734 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.541 7.588 -8.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.501 7.876 -9.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.701 6.535 -8.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.491 7.997 -8.092 1.00 0.00 H new ATOM 158 N ASP A 11 -1.022 5.995 -2.083 1.00 0.00 N ATOM 159 CA ASP A 11 -0.220 6.728 -1.113 1.00 0.00 C ATOM 160 C ASP A 11 1.195 6.170 -1.054 1.00 0.00 C ATOM 161 O ASP A 11 2.172 6.912 -1.147 1.00 0.00 O ATOM 162 CB ASP A 11 -0.865 6.655 0.267 1.00 0.00 C ATOM 163 CG ASP A 11 -0.751 7.959 1.032 1.00 0.00 C ATOM 164 OD1 ASP A 11 0.327 8.217 1.607 1.00 0.00 O ATOM 165 OD2 ASP A 11 -1.739 8.722 1.056 1.00 0.00 O ATOM 0 H ASP A 11 -1.879 5.593 -1.703 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.170 7.770 -1.428 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.917 6.392 0.159 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.395 5.858 0.842 1.00 0.00 H new ATOM 170 N CYS A 12 1.294 4.856 -0.901 1.00 0.00 N ATOM 171 CA CYS A 12 2.591 4.197 -0.832 1.00 0.00 C ATOM 172 C CYS A 12 3.342 4.344 -2.151 1.00 0.00 C ATOM 173 O CYS A 12 4.556 4.549 -2.164 1.00 0.00 O ATOM 174 CB CYS A 12 2.428 2.718 -0.487 1.00 0.00 C ATOM 175 SG CYS A 12 3.977 1.912 0.031 1.00 0.00 S ATOM 0 H CYS A 12 0.494 4.227 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 12 3.170 4.678 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.693 2.619 0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.028 2.193 -1.355 1.00 0.00 H new ATOM 180 N LYS A 13 2.614 4.245 -3.260 1.00 0.00 N ATOM 181 CA LYS A 13 3.218 4.374 -4.582 1.00 0.00 C ATOM 182 C LYS A 13 3.971 5.695 -4.697 1.00 0.00 C ATOM 183 O LYS A 13 5.120 5.732 -5.138 1.00 0.00 O ATOM 184 CB LYS A 13 2.148 4.286 -5.674 1.00 0.00 C ATOM 185 CG LYS A 13 2.270 3.043 -6.542 1.00 0.00 C ATOM 186 CD LYS A 13 1.153 2.051 -6.259 1.00 0.00 C ATOM 187 CE LYS A 13 0.703 1.344 -7.527 1.00 0.00 C ATOM 188 NZ LYS A 13 1.853 0.782 -8.288 1.00 0.00 N ATOM 0 H LYS A 13 1.608 4.076 -3.269 1.00 0.00 H new ATOM 0 HA LYS A 13 3.923 3.553 -4.716 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.163 4.299 -5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.213 5.170 -6.308 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.246 3.329 -7.594 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.234 2.567 -6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.494 1.314 -5.532 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.307 2.572 -5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.012 0.542 -7.269 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.157 2.045 -8.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.507 0.077 -8.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.339 1.547 -8.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.517 0.328 -7.629 1.00 0.00 H new ATOM 202 N ARG A 14 3.315 6.776 -4.291 1.00 0.00 N ATOM 203 CA ARG A 14 3.924 8.100 -4.342 1.00 0.00 C ATOM 204 C ARG A 14 5.023 8.241 -3.288 1.00 0.00 C ATOM 205 O ARG A 14 5.790 9.203 -3.307 1.00 0.00 O ATOM 206 CB ARG A 14 2.858 9.181 -4.140 1.00 0.00 C ATOM 207 CG ARG A 14 2.664 10.077 -5.353 1.00 0.00 C ATOM 208 CD ARG A 14 3.918 10.881 -5.659 1.00 0.00 C ATOM 209 NE ARG A 14 4.183 10.959 -7.094 1.00 0.00 N ATOM 210 CZ ARG A 14 5.017 11.836 -7.647 1.00 0.00 C ATOM 211 NH1 ARG A 14 5.668 12.712 -6.891 1.00 0.00 N ATOM 212 NH2 ARG A 14 5.200 11.839 -8.960 1.00 0.00 N ATOM 0 H ARG A 14 2.364 6.762 -3.924 1.00 0.00 H new ATOM 0 HA ARG A 14 4.378 8.226 -5.325 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.909 8.703 -3.896 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.134 9.797 -3.284 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.401 9.468 -6.218 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.830 10.756 -5.175 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.810 11.888 -5.255 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.772 10.426 -5.157 1.00 0.00 H new ATOM 0 HE ARG A 14 3.700 10.303 -7.708 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.530 12.715 -5.880 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.306 13.382 -7.321 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.702 11.169 -9.546 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.839 12.511 -9.384 1.00 0.00 H new ATOM 226 N ARG A 15 5.096 7.277 -2.371 1.00 0.00 N ATOM 227 CA ARG A 15 6.103 7.300 -1.316 1.00 0.00 C ATOM 228 C ARG A 15 7.346 6.510 -1.722 1.00 0.00 C ATOM 229 O ARG A 15 8.144 6.115 -0.872 1.00 0.00 O ATOM 230 CB ARG A 15 5.523 6.732 -0.019 1.00 0.00 C ATOM 231 CG ARG A 15 5.069 7.800 0.964 1.00 0.00 C ATOM 232 CD ARG A 15 6.216 8.716 1.362 1.00 0.00 C ATOM 233 NE ARG A 15 6.305 8.883 2.810 1.00 0.00 N ATOM 234 CZ ARG A 15 6.847 7.984 3.628 1.00 0.00 C ATOM 235 NH1 ARG A 15 7.351 6.855 3.145 1.00 0.00 N ATOM 236 NH2 ARG A 15 6.887 8.214 4.934 1.00 0.00 N ATOM 0 H ARG A 15 4.470 6.472 -2.339 1.00 0.00 H new ATOM 0 HA ARG A 15 6.396 8.337 -1.154 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.677 6.089 -0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.274 6.104 0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.269 8.390 0.517 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.656 7.325 1.854 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.154 8.307 0.986 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.082 9.690 0.892 1.00 0.00 H new ATOM 0 HE ARG A 15 5.930 9.739 3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.324 6.673 2.142 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.765 6.170 3.777 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.502 9.080 5.311 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.302 7.525 5.561 1.00 0.00 H new ATOM 250 N GLY A 16 7.510 6.288 -3.023 1.00 0.00 N ATOM 251 CA GLY A 16 8.659 5.556 -3.513 1.00 0.00 C ATOM 252 C GLY A 16 8.574 4.066 -3.241 1.00 0.00 C ATOM 253 O GLY A 16 9.546 3.455 -2.797 1.00 0.00 O ATOM 0 H GLY A 16 6.864 6.604 -3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.755 5.719 -4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.561 5.954 -3.048 1.00 0.00 H new ATOM 257 N TYR A 17 7.414 3.475 -3.515 1.00 0.00 N ATOM 258 CA TYR A 17 7.220 2.044 -3.303 1.00 0.00 C ATOM 259 C TYR A 17 6.585 1.395 -4.528 1.00 0.00 C ATOM 260 O TYR A 17 6.355 2.054 -5.542 1.00 0.00 O ATOM 261 CB TYR A 17 6.353 1.793 -2.068 1.00 0.00 C ATOM 262 CG TYR A 17 7.025 2.175 -0.769 1.00 0.00 C ATOM 263 CD1 TYR A 17 7.053 3.497 -0.342 1.00 0.00 C ATOM 264 CD2 TYR A 17 7.630 1.215 0.032 1.00 0.00 C ATOM 265 CE1 TYR A 17 7.666 3.851 0.845 1.00 0.00 C ATOM 266 CE2 TYR A 17 8.245 1.560 1.220 1.00 0.00 C ATOM 267 CZ TYR A 17 8.260 2.879 1.622 1.00 0.00 C ATOM 268 OH TYR A 17 8.871 3.227 2.805 1.00 0.00 O ATOM 0 H TYR A 17 6.597 3.963 -3.883 1.00 0.00 H new ATOM 0 HA TYR A 17 8.199 1.594 -3.140 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.424 2.355 -2.166 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.084 0.737 -2.032 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.588 4.261 -0.948 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.619 0.181 -0.279 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.680 4.883 1.162 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.711 0.801 1.830 1.00 0.00 H new ATOM 0 HH TYR A 17 9.239 2.425 3.232 1.00 0.00 H new ATOM 278 N ARG A 18 6.311 0.098 -4.430 1.00 0.00 N ATOM 279 CA ARG A 18 5.711 -0.640 -5.531 1.00 0.00 C ATOM 280 C ARG A 18 4.287 -1.071 -5.197 1.00 0.00 C ATOM 281 O ARG A 18 3.334 -0.656 -5.855 1.00 0.00 O ATOM 282 CB ARG A 18 6.559 -1.868 -5.861 1.00 0.00 C ATOM 283 CG ARG A 18 6.517 -2.255 -7.328 1.00 0.00 C ATOM 284 CD ARG A 18 7.215 -3.584 -7.576 1.00 0.00 C ATOM 285 NE ARG A 18 6.361 -4.524 -8.299 1.00 0.00 N ATOM 286 CZ ARG A 18 5.418 -5.266 -7.720 1.00 0.00 C ATOM 287 NH1 ARG A 18 5.202 -5.178 -6.414 1.00 0.00 N ATOM 288 NH2 ARG A 18 4.689 -6.097 -8.451 1.00 0.00 N ATOM 0 H ARG A 18 6.496 -0.462 -3.598 1.00 0.00 H new ATOM 0 HA ARG A 18 5.673 0.020 -6.398 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.592 -1.674 -5.574 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.214 -2.710 -5.261 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.480 -2.321 -7.658 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.993 -1.476 -7.924 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.129 -3.413 -8.145 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.510 -4.022 -6.623 1.00 0.00 H new ATOM 0 HE ARG A 18 6.495 -4.617 -9.306 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.759 -4.539 -5.847 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.478 -5.749 -5.977 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.850 -6.168 -9.456 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.967 -6.666 -8.009 1.00 0.00 H new ATOM 302 N SER A 19 4.149 -1.909 -4.173 1.00 0.00 N ATOM 303 CA SER A 19 2.834 -2.397 -3.761 1.00 0.00 C ATOM 304 C SER A 19 2.898 -3.067 -2.393 1.00 0.00 C ATOM 305 O SER A 19 3.977 -3.397 -1.904 1.00 0.00 O ATOM 306 CB SER A 19 2.284 -3.387 -4.792 1.00 0.00 C ATOM 307 OG SER A 19 2.641 -3.010 -6.111 1.00 0.00 O ATOM 0 H SER A 19 4.926 -2.263 -3.615 1.00 0.00 H new ATOM 0 HA SER A 19 2.168 -1.537 -3.695 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.667 -4.385 -4.581 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.198 -3.438 -4.707 1.00 0.00 H new ATOM 0 HG SER A 19 2.427 -2.064 -6.250 1.00 0.00 H new ATOM 313 N GLY A 20 1.734 -3.267 -1.783 1.00 0.00 N ATOM 314 CA GLY A 20 1.682 -3.899 -0.477 1.00 0.00 C ATOM 315 C GLY A 20 0.331 -4.513 -0.175 1.00 0.00 C ATOM 316 O GLY A 20 -0.501 -4.676 -1.066 1.00 0.00 O ATOM 0 H GLY A 20 0.827 -3.003 -2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.448 -4.673 -0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.920 -3.160 0.289 1.00 0.00 H new ATOM 320 N LYS A 21 0.117 -4.851 1.091 1.00 0.00 N ATOM 321 CA LYS A 21 -1.139 -5.450 1.526 1.00 0.00 C ATOM 322 C LYS A 21 -1.467 -5.032 2.956 1.00 0.00 C ATOM 323 O LYS A 21 -0.609 -4.518 3.674 1.00 0.00 O ATOM 324 CB LYS A 21 -1.062 -6.975 1.431 1.00 0.00 C ATOM 325 CG LYS A 21 -1.639 -7.534 0.140 1.00 0.00 C ATOM 326 CD LYS A 21 -2.422 -8.815 0.386 1.00 0.00 C ATOM 327 CE LYS A 21 -3.718 -8.839 -0.407 1.00 0.00 C ATOM 328 NZ LYS A 21 -4.457 -10.119 -0.225 1.00 0.00 N ATOM 0 H LYS A 21 0.800 -4.720 1.837 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.933 -5.095 0.869 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.020 -7.284 1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.595 -7.411 2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.291 -6.791 -0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.832 -7.730 -0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.811 -9.674 0.111 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.643 -8.908 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.350 -8.007 -0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.499 -8.693 -1.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.335 -10.095 -0.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.864 -10.911 -0.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.689 -10.246 0.781 1.00 0.00 H new ATOM 342 N CYS A 22 -2.712 -5.254 3.364 1.00 0.00 N ATOM 343 CA CYS A 22 -3.147 -4.897 4.709 1.00 0.00 C ATOM 344 C CYS A 22 -3.186 -6.124 5.614 1.00 0.00 C ATOM 345 O CYS A 22 -4.047 -6.992 5.464 1.00 0.00 O ATOM 346 CB CYS A 22 -4.525 -4.235 4.664 1.00 0.00 C ATOM 347 SG CYS A 22 -4.707 -2.823 5.802 1.00 0.00 S ATOM 0 H CYS A 22 -3.436 -5.678 2.784 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.427 -4.190 5.120 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.721 -3.896 3.647 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.283 -4.981 4.903 1.00 0.00 H new ATOM 352 N ILE A 23 -2.250 -6.187 6.555 1.00 0.00 N ATOM 353 CA ILE A 23 -2.176 -7.303 7.487 1.00 0.00 C ATOM 354 C ILE A 23 -2.072 -6.807 8.925 1.00 0.00 C ATOM 355 O ILE A 23 -1.403 -5.812 9.201 1.00 0.00 O ATOM 356 CB ILE A 23 -0.970 -8.212 7.182 1.00 0.00 C ATOM 357 CG1 ILE A 23 -0.935 -8.567 5.694 1.00 0.00 C ATOM 358 CG2 ILE A 23 -1.027 -9.472 8.033 1.00 0.00 C ATOM 359 CD1 ILE A 23 -0.030 -7.669 4.880 1.00 0.00 C ATOM 0 H ILE A 23 -1.531 -5.476 6.691 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.094 -7.879 7.367 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.055 -7.673 7.429 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.604 -9.600 5.583 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.946 -8.511 5.291 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.168 -10.104 7.806 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.008 -9.200 9.088 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.946 -10.017 7.815 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.054 -7.979 3.835 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.373 -6.637 4.961 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.990 -7.743 5.257 1.00 0.00 H new ATOM 371 N ASN A 24 -2.741 -7.505 9.840 1.00 0.00 N ATOM 372 CA ASN A 24 -2.724 -7.132 11.252 1.00 0.00 C ATOM 373 C ASN A 24 -3.031 -5.649 11.429 1.00 0.00 C ATOM 374 O ASN A 24 -2.259 -4.908 12.037 1.00 0.00 O ATOM 375 CB ASN A 24 -1.367 -7.451 11.865 1.00 0.00 C ATOM 376 CG ASN A 24 -1.091 -8.941 11.926 1.00 0.00 C ATOM 377 OD1 ASN A 24 -1.310 -9.664 10.954 1.00 0.00 O ATOM 378 ND2 ASN A 24 -0.609 -9.408 13.071 1.00 0.00 N ATOM 0 H ASN A 24 -3.301 -8.331 9.629 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.495 -7.709 11.762 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.585 -6.964 11.282 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.320 -7.035 12.871 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.405 -10.402 13.171 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.443 -8.772 13.851 1.00 0.00 H new ATOM 385 N ASN A 25 -4.162 -5.230 10.881 1.00 0.00 N ATOM 386 CA ASN A 25 -4.597 -3.837 10.956 1.00 0.00 C ATOM 387 C ASN A 25 -3.451 -2.881 10.626 1.00 0.00 C ATOM 388 O ASN A 25 -3.400 -1.759 11.130 1.00 0.00 O ATOM 389 CB ASN A 25 -5.165 -3.524 12.345 1.00 0.00 C ATOM 390 CG ASN A 25 -4.109 -3.556 13.433 1.00 0.00 C ATOM 391 OD1 ASN A 25 -3.884 -4.587 14.066 1.00 0.00 O ATOM 392 ND2 ASN A 25 -3.455 -2.422 13.657 1.00 0.00 N ATOM 0 H ASN A 25 -4.803 -5.840 10.374 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.383 -3.693 10.214 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.633 -2.540 12.328 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.947 -4.244 12.583 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.734 -2.383 14.378 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.674 -1.590 13.108 1.00 0.00 H new ATOM 399 N ALA A 26 -2.536 -3.336 9.775 1.00 0.00 N ATOM 400 CA ALA A 26 -1.394 -2.524 9.374 1.00 0.00 C ATOM 401 C ALA A 26 -1.064 -2.734 7.900 1.00 0.00 C ATOM 402 O ALA A 26 -0.769 -3.851 7.473 1.00 0.00 O ATOM 403 CB ALA A 26 -0.186 -2.849 10.240 1.00 0.00 C ATOM 0 H ALA A 26 -2.564 -4.263 9.350 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.656 -1.475 9.515 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.660 -2.235 9.930 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.421 -2.642 11.284 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.069 -3.903 10.127 1.00 0.00 H new ATOM 409 N CYS A 27 -1.117 -1.655 7.126 1.00 0.00 N ATOM 410 CA CYS A 27 -0.825 -1.721 5.700 1.00 0.00 C ATOM 411 C CYS A 27 0.678 -1.649 5.447 1.00 0.00 C ATOM 412 O CYS A 27 1.303 -0.609 5.656 1.00 0.00 O ATOM 413 CB CYS A 27 -1.536 -0.584 4.964 1.00 0.00 C ATOM 414 SG CYS A 27 -1.948 -0.961 3.230 1.00 0.00 S ATOM 0 H CYS A 27 -1.360 -0.724 7.464 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.190 -2.676 5.321 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.453 -0.338 5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.903 0.303 4.991 1.00 0.00 H new ATOM 419 N LYS A 28 1.251 -2.760 4.997 1.00 0.00 N ATOM 420 CA LYS A 28 2.682 -2.823 4.716 1.00 0.00 C ATOM 421 C LYS A 28 2.937 -3.018 3.224 1.00 0.00 C ATOM 422 O LYS A 28 2.423 -3.955 2.613 1.00 0.00 O ATOM 423 CB LYS A 28 3.329 -3.960 5.513 1.00 0.00 C ATOM 424 CG LYS A 28 4.302 -3.478 6.578 1.00 0.00 C ATOM 425 CD LYS A 28 3.672 -3.503 7.962 1.00 0.00 C ATOM 426 CE LYS A 28 4.579 -2.857 8.998 1.00 0.00 C ATOM 427 NZ LYS A 28 4.556 -3.594 10.292 1.00 0.00 N ATOM 0 H LYS A 28 0.748 -3.629 4.819 1.00 0.00 H new ATOM 0 HA LYS A 28 3.129 -1.876 5.019 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.546 -4.551 5.988 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.855 -4.622 4.825 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.192 -4.108 6.571 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.627 -2.464 6.343 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.716 -2.980 7.937 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.465 -4.534 8.250 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.600 -2.824 8.617 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.266 -1.826 9.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.187 -3.122 10.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.587 -3.604 10.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.879 -4.571 10.141 1.00 0.00 H new ATOM 441 N CYS A 29 3.732 -2.124 2.643 1.00 0.00 N ATOM 442 CA CYS A 29 4.053 -2.194 1.222 1.00 0.00 C ATOM 443 C CYS A 29 5.562 -2.188 0.998 1.00 0.00 C ATOM 444 O CYS A 29 6.333 -1.861 1.900 1.00 0.00 O ATOM 445 CB CYS A 29 3.405 -1.028 0.473 1.00 0.00 C ATOM 446 SG CYS A 29 3.381 0.541 1.400 1.00 0.00 S ATOM 0 H CYS A 29 4.166 -1.343 3.135 1.00 0.00 H new ATOM 0 HA CYS A 29 3.655 -3.131 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.938 -0.874 -0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.381 -1.301 0.217 1.00 0.00 H new ATOM 451 N TYR A 30 5.974 -2.566 -0.208 1.00 0.00 N ATOM 452 CA TYR A 30 7.389 -2.621 -0.552 1.00 0.00 C ATOM 453 C TYR A 30 7.653 -1.980 -1.913 1.00 0.00 C ATOM 454 O TYR A 30 6.773 -1.946 -2.778 1.00 0.00 O ATOM 455 CB TYR A 30 7.869 -4.075 -0.566 1.00 0.00 C ATOM 456 CG TYR A 30 7.015 -5.005 0.265 1.00 0.00 C ATOM 457 CD1 TYR A 30 7.164 -5.069 1.644 1.00 0.00 C ATOM 458 CD2 TYR A 30 6.053 -5.810 -0.330 1.00 0.00 C ATOM 459 CE1 TYR A 30 6.378 -5.911 2.407 1.00 0.00 C ATOM 460 CE2 TYR A 30 5.264 -6.655 0.425 1.00 0.00 C ATOM 461 CZ TYR A 30 5.430 -6.702 1.792 1.00 0.00 C ATOM 462 OH TYR A 30 4.645 -7.541 2.549 1.00 0.00 O ATOM 0 H TYR A 30 5.346 -2.839 -0.964 1.00 0.00 H new ATOM 0 HA TYR A 30 7.940 -2.061 0.203 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.885 -4.433 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.895 -4.113 -0.199 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.906 -4.451 2.128 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.920 -5.775 -1.401 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.505 -5.950 3.479 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.521 -7.276 -0.053 1.00 0.00 H new ATOM 0 HH TYR A 30 4.028 -8.028 1.964 1.00 0.00 H new ATOM 472 N PRO A 31 8.880 -1.464 -2.117 1.00 0.00 N ATOM 473 CA PRO A 31 9.276 -0.824 -3.370 1.00 0.00 C ATOM 474 C PRO A 31 9.731 -1.834 -4.419 1.00 0.00 C ATOM 475 O PRO A 31 9.680 -3.043 -4.194 1.00 0.00 O ATOM 476 CB PRO A 31 10.442 0.059 -2.937 1.00 0.00 C ATOM 477 CG PRO A 31 11.083 -0.694 -1.821 1.00 0.00 C ATOM 478 CD PRO A 31 9.983 -1.466 -1.135 1.00 0.00 C ATOM 0 HA PRO A 31 8.455 -0.284 -3.840 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.141 0.225 -3.757 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.097 1.039 -2.608 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.852 -1.368 -2.199 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.571 -0.013 -1.124 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.299 -2.480 -0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.686 -0.992 -0.200 1.00 0.00 H new ATOM 486 N TYR A 32 10.176 -1.329 -5.565 1.00 0.00 N ATOM 487 CA TYR A 32 10.640 -2.188 -6.648 1.00 0.00 C ATOM 488 C TYR A 32 11.864 -2.990 -6.219 1.00 0.00 C ATOM 489 O TYR A 32 12.698 -2.441 -5.469 1.00 0.00 O ATOM 490 CB TYR A 32 10.971 -1.350 -7.885 1.00 0.00 C ATOM 491 CG TYR A 32 9.855 -1.309 -8.905 1.00 0.00 C ATOM 492 CD1 TYR A 32 9.665 -2.358 -9.797 1.00 0.00 C ATOM 493 CD2 TYR A 32 8.993 -0.223 -8.977 1.00 0.00 C ATOM 494 CE1 TYR A 32 8.647 -2.325 -10.730 1.00 0.00 C ATOM 495 CE2 TYR A 32 7.971 -0.182 -9.907 1.00 0.00 C ATOM 496 CZ TYR A 32 7.803 -1.235 -10.781 1.00 0.00 C ATOM 497 OH TYR A 32 6.788 -1.199 -11.709 1.00 0.00 O ATOM 498 OXT TYR A 32 11.978 -4.162 -6.636 1.00 0.00 O ATOM 0 H TYR A 32 10.225 -0.330 -5.767 1.00 0.00 H new ATOM 0 HA TYR A 32 9.840 -2.886 -6.894 1.00 0.00 H new ATOM 0 HB2 TYR A 32 11.204 -0.332 -7.572 1.00 0.00 H new ATOM 0 HB3 TYR A 32 11.868 -1.752 -8.356 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.324 -3.213 -9.760 1.00 0.00 H new ATOM 0 HD2 TYR A 32 9.123 0.604 -8.295 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.512 -3.148 -11.416 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.308 0.670 -9.949 1.00 0.00 H new ATOM 0 HH TYR A 32 6.285 -0.364 -11.611 1.00 0.00 H new