USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -111:sc=-0.00897 (180deg=-0.211) USER MOD Single : A 12 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.118) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 172:sc= 0.99 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.304 11.582 2.643 1.00 0.00 N ATOM 2 CA GLY A 1 -3.054 12.232 3.134 1.00 0.00 C ATOM 3 C GLY A 1 -2.038 11.157 3.534 1.00 0.00 C ATOM 4 O GLY A 1 -1.102 10.877 2.808 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.992 12.313 2.372 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.086 10.989 1.817 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.707 10.990 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.635 12.871 2.357 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.276 12.872 3.988 1.00 0.00 H new ATOM 10 N CYS A 2 -2.219 10.556 4.683 1.00 0.00 N ATOM 11 CA CYS A 2 -1.270 9.498 5.139 1.00 0.00 C ATOM 12 C CYS A 2 -2.013 8.168 5.328 1.00 0.00 C ATOM 13 O CYS A 2 -2.718 7.974 6.301 1.00 0.00 O ATOM 14 CB CYS A 2 -0.717 10.010 6.473 1.00 0.00 C ATOM 15 SG CYS A 2 0.160 8.674 7.328 1.00 0.00 S ATOM 0 H CYS A 2 -2.986 10.754 5.326 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.474 9.313 4.417 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.042 10.848 6.300 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.531 10.380 7.096 1.00 0.00 H new ATOM 20 N GLY A 3 -1.857 7.253 4.402 1.00 0.00 N ATOM 21 CA GLY A 3 -2.545 5.934 4.522 1.00 0.00 C ATOM 22 C GLY A 3 -1.516 4.813 4.366 1.00 0.00 C ATOM 23 O GLY A 3 -0.819 4.737 3.373 1.00 0.00 O ATOM 0 H GLY A 3 -1.281 7.365 3.568 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.041 5.856 5.489 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.318 5.843 3.759 1.00 0.00 H new ATOM 27 N GLY A 4 -1.412 3.944 5.340 1.00 0.00 N ATOM 28 CA GLY A 4 -0.424 2.827 5.251 1.00 0.00 C ATOM 29 C GLY A 4 -0.805 1.708 6.228 1.00 0.00 C ATOM 30 O GLY A 4 -1.746 1.832 6.989 1.00 0.00 O ATOM 0 H GLY A 4 -1.970 3.960 6.194 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.394 2.438 4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.576 3.196 5.480 1.00 0.00 H new ATOM 34 N LEU A 5 -0.073 0.616 6.206 1.00 0.00 N ATOM 35 CA LEU A 5 -0.363 -0.535 7.125 1.00 0.00 C ATOM 36 C LEU A 5 -1.796 -1.056 6.916 1.00 0.00 C ATOM 37 O LEU A 5 -2.725 -0.635 7.581 1.00 0.00 O ATOM 38 CB LEU A 5 -0.173 0.017 8.548 1.00 0.00 C ATOM 39 CG LEU A 5 0.898 -0.796 9.288 1.00 0.00 C ATOM 40 CD1 LEU A 5 0.511 -2.279 9.300 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.251 -0.625 8.587 1.00 0.00 C ATOM 0 H LEU A 5 0.722 0.472 5.583 1.00 0.00 H new ATOM 0 HA LEU A 5 0.297 -1.381 6.935 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.121 1.066 8.504 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.116 -0.027 9.093 1.00 0.00 H new ATOM 0 HG LEU A 5 0.973 -0.436 10.314 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.275 -2.850 9.827 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.447 -2.401 9.806 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.429 -2.642 8.275 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.010 -1.203 9.114 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.175 -0.978 7.559 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.531 0.428 8.589 1.00 0.00 H new ATOM 53 N MET A 6 -1.972 -1.965 5.983 1.00 0.00 N ATOM 54 CA MET A 6 -3.331 -2.531 5.693 1.00 0.00 C ATOM 55 C MET A 6 -4.322 -1.401 5.387 1.00 0.00 C ATOM 56 O MET A 6 -5.480 -1.456 5.760 1.00 0.00 O ATOM 57 CB MET A 6 -3.747 -3.298 6.955 1.00 0.00 C ATOM 58 CG MET A 6 -2.953 -4.605 7.053 1.00 0.00 C ATOM 59 SD MET A 6 -3.781 -5.893 6.086 1.00 0.00 S ATOM 60 CE MET A 6 -5.051 -6.317 7.304 1.00 0.00 C ATOM 0 H MET A 6 -1.222 -2.343 5.404 1.00 0.00 H new ATOM 0 HA MET A 6 -3.319 -3.186 4.822 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.568 -2.686 7.839 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.815 -3.512 6.926 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.939 -4.455 6.684 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.870 -4.915 8.095 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.859 -7.315 7.698 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.028 -5.594 8.120 1.00 0.00 H new ATOM 0 HE3 MET A 6 -6.032 -6.297 6.829 1.00 0.00 H new ATOM 70 N ALA A 7 -3.869 -0.375 4.708 1.00 0.00 N ATOM 71 CA ALA A 7 -4.775 0.767 4.373 1.00 0.00 C ATOM 72 C ALA A 7 -5.494 0.498 3.044 1.00 0.00 C ATOM 73 O ALA A 7 -4.956 0.735 1.978 1.00 0.00 O ATOM 74 CB ALA A 7 -3.856 1.989 4.260 1.00 0.00 C ATOM 0 H ALA A 7 -2.911 -0.280 4.372 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.549 0.916 5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.450 2.870 4.015 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.345 2.149 5.209 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.119 1.819 3.475 1.00 0.00 H new ATOM 80 N GLY A 8 -6.707 0.000 3.104 1.00 0.00 N ATOM 81 CA GLY A 8 -7.472 -0.295 1.853 1.00 0.00 C ATOM 82 C GLY A 8 -7.636 0.986 1.031 1.00 0.00 C ATOM 83 O GLY A 8 -8.431 1.846 1.360 1.00 0.00 O ATOM 0 H GLY A 8 -7.201 -0.215 3.970 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.950 -1.050 1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.450 -0.706 2.102 1.00 0.00 H new ATOM 87 N CYS A 9 -6.885 1.117 -0.033 1.00 0.00 N ATOM 88 CA CYS A 9 -6.985 2.343 -0.885 1.00 0.00 C ATOM 89 C CYS A 9 -7.624 2.013 -2.244 1.00 0.00 C ATOM 90 O CYS A 9 -8.315 2.832 -2.820 1.00 0.00 O ATOM 91 CB CYS A 9 -5.542 2.828 -1.059 1.00 0.00 C ATOM 92 SG CYS A 9 -4.612 1.660 -2.087 1.00 0.00 S ATOM 0 H CYS A 9 -6.205 0.426 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.616 3.106 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.535 3.816 -1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.064 2.928 -0.085 1.00 0.00 H new ATOM 97 N ASP A 10 -7.394 0.820 -2.754 1.00 0.00 N ATOM 98 CA ASP A 10 -7.980 0.410 -4.072 1.00 0.00 C ATOM 99 C ASP A 10 -7.408 1.269 -5.208 1.00 0.00 C ATOM 100 O ASP A 10 -7.841 2.382 -5.441 1.00 0.00 O ATOM 101 CB ASP A 10 -9.495 0.620 -3.936 1.00 0.00 C ATOM 102 CG ASP A 10 -10.241 -0.445 -4.742 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.043 -0.501 -5.947 1.00 0.00 O ATOM 104 OD2 ASP A 10 -11.003 -1.182 -4.141 1.00 0.00 O ATOM 0 H ASP A 10 -6.818 0.107 -2.306 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.742 -0.626 -4.315 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.786 0.565 -2.887 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.767 1.614 -4.291 1.00 0.00 H new ATOM 109 N GLY A 11 -6.434 0.754 -5.915 1.00 0.00 N ATOM 110 CA GLY A 11 -5.825 1.525 -7.032 1.00 0.00 C ATOM 111 C GLY A 11 -4.309 1.341 -7.002 1.00 0.00 C ATOM 112 O GLY A 11 -3.650 1.723 -6.051 1.00 0.00 O ATOM 0 H GLY A 11 -6.035 -0.172 -5.763 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.226 1.183 -7.986 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.077 2.582 -6.940 1.00 0.00 H new ATOM 116 N LYS A 12 -3.750 0.763 -8.037 1.00 0.00 N ATOM 117 CA LYS A 12 -2.266 0.559 -8.076 1.00 0.00 C ATOM 118 C LYS A 12 -1.536 1.911 -8.142 1.00 0.00 C ATOM 119 O LYS A 12 -0.341 1.986 -7.925 1.00 0.00 O ATOM 120 CB LYS A 12 -2.001 -0.263 -9.344 1.00 0.00 C ATOM 121 CG LYS A 12 -2.237 0.601 -10.590 1.00 0.00 C ATOM 122 CD LYS A 12 -2.753 -0.277 -11.733 1.00 0.00 C ATOM 123 CE LYS A 12 -4.259 -0.509 -11.567 1.00 0.00 C ATOM 124 NZ LYS A 12 -4.908 0.713 -12.123 1.00 0.00 N ATOM 0 H LYS A 12 -4.255 0.424 -8.856 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.903 0.051 -7.183 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.976 -0.635 -9.338 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.656 -1.134 -9.366 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.958 1.388 -10.368 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.310 1.092 -10.885 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.553 0.202 -12.691 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.227 -1.231 -11.737 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.581 -1.403 -12.101 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.522 -0.652 -10.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.693 1.002 -11.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.210 1.482 -12.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.275 0.509 -13.075 1.00 0.00 H new ATOM 138 N SER A 13 -2.246 2.977 -8.437 1.00 0.00 N ATOM 139 CA SER A 13 -1.597 4.322 -8.512 1.00 0.00 C ATOM 140 C SER A 13 -1.990 5.186 -7.302 1.00 0.00 C ATOM 141 O SER A 13 -1.732 6.376 -7.274 1.00 0.00 O ATOM 142 CB SER A 13 -2.119 4.943 -9.811 1.00 0.00 C ATOM 143 OG SER A 13 -3.511 5.210 -9.686 1.00 0.00 O ATOM 0 H SER A 13 -3.248 2.971 -8.629 1.00 0.00 H new ATOM 0 HA SER A 13 -0.509 4.250 -8.500 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.580 5.865 -10.028 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.942 4.266 -10.647 1.00 0.00 H new ATOM 0 HG SER A 13 -3.844 5.609 -10.517 1.00 0.00 H new ATOM 149 N THR A 14 -2.607 4.600 -6.299 1.00 0.00 N ATOM 150 CA THR A 14 -3.009 5.392 -5.095 1.00 0.00 C ATOM 151 C THR A 14 -1.774 5.720 -4.246 1.00 0.00 C ATOM 152 O THR A 14 -0.880 4.908 -4.095 1.00 0.00 O ATOM 153 CB THR A 14 -3.979 4.488 -4.318 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.198 4.373 -5.039 1.00 0.00 O ATOM 155 CG2 THR A 14 -4.256 5.096 -2.942 1.00 0.00 C ATOM 0 H THR A 14 -2.848 3.609 -6.265 1.00 0.00 H new ATOM 0 HA THR A 14 -3.474 6.341 -5.362 1.00 0.00 H new ATOM 0 HB THR A 14 -3.534 3.501 -4.194 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.817 3.795 -4.545 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.944 4.454 -2.392 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.321 5.184 -2.388 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.700 6.084 -3.063 1.00 0.00 H new ATOM 163 N PHE A 15 -1.722 6.906 -3.690 1.00 0.00 N ATOM 164 CA PHE A 15 -0.548 7.292 -2.849 1.00 0.00 C ATOM 165 C PHE A 15 -0.782 6.886 -1.387 1.00 0.00 C ATOM 166 O PHE A 15 -1.895 6.613 -0.976 1.00 0.00 O ATOM 167 CB PHE A 15 -0.440 8.818 -2.975 1.00 0.00 C ATOM 168 CG PHE A 15 0.885 9.193 -3.609 1.00 0.00 C ATOM 169 CD1 PHE A 15 2.061 8.527 -3.238 1.00 0.00 C ATOM 170 CD2 PHE A 15 0.937 10.214 -4.568 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.281 8.876 -3.825 1.00 0.00 C ATOM 172 CE2 PHE A 15 2.160 10.563 -5.156 1.00 0.00 C ATOM 173 CZ PHE A 15 3.332 9.894 -4.783 1.00 0.00 C ATOM 0 H PHE A 15 -2.442 7.623 -3.783 1.00 0.00 H new ATOM 0 HA PHE A 15 0.366 6.795 -3.173 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.263 9.200 -3.579 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.525 9.279 -1.991 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.025 7.742 -2.497 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.034 10.732 -4.854 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.185 8.359 -3.538 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.199 11.348 -5.897 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.275 10.164 -5.235 1.00 0.00 H new ATOM 183 N CYS A 16 0.266 6.848 -0.603 1.00 0.00 N ATOM 184 CA CYS A 16 0.132 6.465 0.835 1.00 0.00 C ATOM 185 C CYS A 16 0.836 7.505 1.720 1.00 0.00 C ATOM 186 O CYS A 16 1.074 8.623 1.298 1.00 0.00 O ATOM 187 CB CYS A 16 0.814 5.094 0.937 1.00 0.00 C ATOM 188 SG CYS A 16 -0.336 3.807 0.383 1.00 0.00 S ATOM 0 H CYS A 16 1.216 7.068 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.905 6.423 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.717 5.078 0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.122 4.904 1.965 1.00 0.00 H new ATOM 193 N CYS A 17 1.162 7.157 2.940 1.00 0.00 N ATOM 194 CA CYS A 17 1.841 8.138 3.846 1.00 0.00 C ATOM 195 C CYS A 17 3.242 8.484 3.323 1.00 0.00 C ATOM 196 O CYS A 17 3.503 9.606 2.930 1.00 0.00 O ATOM 197 CB CYS A 17 1.927 7.443 5.208 1.00 0.00 C ATOM 198 SG CYS A 17 2.009 8.691 6.515 1.00 0.00 S ATOM 0 H CYS A 17 0.988 6.239 3.348 1.00 0.00 H new ATOM 0 HA CYS A 17 1.292 9.078 3.906 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.059 6.801 5.357 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.808 6.802 5.246 1.00 0.00 H new ATOM 203 N SER A 18 4.141 7.532 3.318 1.00 0.00 N ATOM 204 CA SER A 18 5.530 7.801 2.825 1.00 0.00 C ATOM 205 C SER A 18 6.323 6.493 2.719 1.00 0.00 C ATOM 206 O SER A 18 6.980 6.235 1.727 1.00 0.00 O ATOM 207 CB SER A 18 6.160 8.723 3.872 1.00 0.00 C ATOM 208 OG SER A 18 7.503 9.007 3.502 1.00 0.00 O ATOM 0 H SER A 18 3.974 6.577 3.635 1.00 0.00 H new ATOM 0 HA SER A 18 5.528 8.253 1.833 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.589 9.648 3.949 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.134 8.249 4.853 1.00 0.00 H new ATOM 0 HG SER A 18 7.908 9.599 4.170 1.00 0.00 H new ATOM 214 N GLY A 19 6.262 5.669 3.734 1.00 0.00 N ATOM 215 CA GLY A 19 7.003 4.374 3.707 1.00 0.00 C ATOM 216 C GLY A 19 6.022 3.223 3.470 1.00 0.00 C ATOM 217 O GLY A 19 6.242 2.112 3.916 1.00 0.00 O ATOM 0 H GLY A 19 5.727 5.840 4.585 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.756 4.391 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.531 4.226 4.649 1.00 0.00 H new ATOM 221 N TYR A 20 4.941 3.479 2.771 1.00 0.00 N ATOM 222 CA TYR A 20 3.941 2.400 2.500 1.00 0.00 C ATOM 223 C TYR A 20 3.586 2.371 1.008 1.00 0.00 C ATOM 224 O TYR A 20 3.765 3.344 0.299 1.00 0.00 O ATOM 225 CB TYR A 20 2.707 2.762 3.333 1.00 0.00 C ATOM 226 CG TYR A 20 3.071 2.820 4.798 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.441 1.651 5.476 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.039 4.042 5.478 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.778 1.707 6.833 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.376 4.098 6.835 1.00 0.00 C ATOM 231 CZ TYR A 20 3.745 2.930 7.512 1.00 0.00 C ATOM 232 OH TYR A 20 4.076 2.985 8.851 1.00 0.00 O ATOM 0 H TYR A 20 4.709 4.391 2.376 1.00 0.00 H new ATOM 0 HA TYR A 20 4.328 1.415 2.760 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.310 3.724 3.010 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.921 2.023 3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.466 0.707 4.952 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.754 4.943 4.955 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.064 0.806 7.356 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.351 5.042 7.359 1.00 0.00 H new ATOM 0 HH TYR A 20 4.002 3.909 9.168 1.00 0.00 H new ATOM 242 N ASN A 21 3.077 1.262 0.529 1.00 0.00 N ATOM 243 CA ASN A 21 2.704 1.164 -0.914 1.00 0.00 C ATOM 244 C ASN A 21 1.446 0.301 -1.084 1.00 0.00 C ATOM 245 O ASN A 21 1.367 -0.802 -0.576 1.00 0.00 O ATOM 246 CB ASN A 21 3.905 0.498 -1.593 1.00 0.00 C ATOM 247 CG ASN A 21 4.319 1.316 -2.818 1.00 0.00 C ATOM 248 OD1 ASN A 21 5.366 1.933 -2.825 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.536 1.348 -3.863 1.00 0.00 N ATOM 0 H ASN A 21 2.904 0.420 1.078 1.00 0.00 H new ATOM 0 HA ASN A 21 2.480 2.139 -1.346 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.737 0.425 -0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.650 -0.519 -1.891 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.803 1.891 -4.684 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.657 0.830 -3.858 1.00 0.00 H new ATOM 256 N CYS A 22 0.464 0.799 -1.799 1.00 0.00 N ATOM 257 CA CYS A 22 -0.792 0.012 -2.008 1.00 0.00 C ATOM 258 C CYS A 22 -0.505 -1.226 -2.867 1.00 0.00 C ATOM 259 O CYS A 22 0.060 -1.130 -3.941 1.00 0.00 O ATOM 260 CB CYS A 22 -1.747 0.961 -2.738 1.00 0.00 C ATOM 261 SG CYS A 22 -2.688 1.921 -1.527 1.00 0.00 S ATOM 0 H CYS A 22 0.479 1.716 -2.246 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.214 -0.343 -1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.184 1.629 -3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.426 0.393 -3.374 1.00 0.00 H new ATOM 266 N SER A 23 -0.891 -2.388 -2.398 1.00 0.00 N ATOM 267 CA SER A 23 -0.641 -3.638 -3.180 1.00 0.00 C ATOM 268 C SER A 23 -1.750 -3.842 -4.222 1.00 0.00 C ATOM 269 O SER A 23 -2.906 -3.574 -3.953 1.00 0.00 O ATOM 270 CB SER A 23 -0.661 -4.769 -2.149 1.00 0.00 C ATOM 271 OG SER A 23 -0.085 -5.936 -2.720 1.00 0.00 O ATOM 0 H SER A 23 -1.369 -2.524 -1.507 1.00 0.00 H new ATOM 0 HA SER A 23 0.304 -3.600 -3.722 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.106 -4.474 -1.258 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.685 -4.972 -1.834 1.00 0.00 H new ATOM 0 HG SER A 23 0.023 -6.620 -2.027 1.00 0.00 H new ATOM 277 N PRO A 24 -1.359 -4.312 -5.383 1.00 0.00 N ATOM 278 CA PRO A 24 -2.332 -4.555 -6.480 1.00 0.00 C ATOM 279 C PRO A 24 -3.187 -5.802 -6.202 1.00 0.00 C ATOM 280 O PRO A 24 -4.288 -5.928 -6.703 1.00 0.00 O ATOM 281 CB PRO A 24 -1.446 -4.769 -7.706 1.00 0.00 C ATOM 282 CG PRO A 24 -0.134 -5.241 -7.162 1.00 0.00 C ATOM 283 CD PRO A 24 0.015 -4.653 -5.783 1.00 0.00 C ATOM 0 HA PRO A 24 -3.039 -3.734 -6.601 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.880 -5.505 -8.382 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.328 -3.846 -8.273 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -0.104 -6.330 -7.121 1.00 0.00 H new ATOM 0 HG3 PRO A 24 0.686 -4.924 -7.806 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.465 -5.367 -5.093 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.657 -3.772 -5.793 1.00 0.00 H new ATOM 291 N THR A 25 -2.689 -6.727 -5.415 1.00 0.00 N ATOM 292 CA THR A 25 -3.472 -7.967 -5.116 1.00 0.00 C ATOM 293 C THR A 25 -4.169 -7.861 -3.752 1.00 0.00 C ATOM 294 O THR A 25 -5.234 -8.415 -3.552 1.00 0.00 O ATOM 295 CB THR A 25 -2.440 -9.102 -5.106 1.00 0.00 C ATOM 296 OG1 THR A 25 -1.759 -9.136 -6.356 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.144 -10.442 -4.872 1.00 0.00 C ATOM 0 H THR A 25 -1.774 -6.676 -4.967 1.00 0.00 H new ATOM 0 HA THR A 25 -4.258 -8.134 -5.852 1.00 0.00 H new ATOM 0 HB THR A 25 -1.723 -8.928 -4.304 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.098 -9.860 -6.349 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.406 -11.244 -4.866 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.662 -10.418 -3.913 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.865 -10.618 -5.670 1.00 0.00 H new ATOM 305 N TRP A 26 -3.579 -7.163 -2.816 1.00 0.00 N ATOM 306 CA TRP A 26 -4.211 -7.034 -1.463 1.00 0.00 C ATOM 307 C TRP A 26 -5.178 -5.841 -1.419 1.00 0.00 C ATOM 308 O TRP A 26 -6.059 -5.788 -0.582 1.00 0.00 O ATOM 309 CB TRP A 26 -3.056 -6.805 -0.483 1.00 0.00 C ATOM 310 CG TRP A 26 -2.029 -7.890 -0.609 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.246 -9.127 -1.116 1.00 0.00 C ATOM 312 CD2 TRP A 26 -0.627 -7.849 -0.220 1.00 0.00 C ATOM 313 NE1 TRP A 26 -1.065 -9.843 -1.066 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.038 -9.099 -0.518 1.00 0.00 C ATOM 315 CE3 TRP A 26 0.183 -6.856 0.359 1.00 0.00 C ATOM 316 CZ2 TRP A 26 1.308 -9.356 -0.253 1.00 0.00 C ATOM 317 CZ3 TRP A 26 1.537 -7.110 0.628 1.00 0.00 C ATOM 318 CH2 TRP A 26 2.098 -8.358 0.323 1.00 0.00 C ATOM 0 H TRP A 26 -2.689 -6.677 -2.927 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.790 -7.924 -1.215 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.595 -5.837 -0.677 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.439 -6.777 0.537 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.188 -9.494 -1.497 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.964 -10.804 -1.394 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.240 -5.891 0.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.735 -10.319 -0.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.150 -6.340 1.072 1.00 0.00 H new ATOM 0 HH2 TRP A 26 3.140 -8.548 0.533 1.00 0.00 H new ATOM 329 N LYS A 27 -5.012 -4.885 -2.312 1.00 0.00 N ATOM 330 CA LYS A 27 -5.907 -3.676 -2.348 1.00 0.00 C ATOM 331 C LYS A 27 -5.616 -2.705 -1.184 1.00 0.00 C ATOM 332 O LYS A 27 -6.219 -1.651 -1.102 1.00 0.00 O ATOM 333 CB LYS A 27 -7.346 -4.209 -2.269 1.00 0.00 C ATOM 334 CG LYS A 27 -8.305 -3.216 -2.937 1.00 0.00 C ATOM 335 CD LYS A 27 -8.550 -3.630 -4.393 1.00 0.00 C ATOM 336 CE LYS A 27 -10.029 -3.983 -4.588 1.00 0.00 C ATOM 337 NZ LYS A 27 -10.033 -5.338 -5.212 1.00 0.00 N ATOM 0 H LYS A 27 -4.284 -4.893 -3.027 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.739 -3.103 -3.260 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.412 -5.179 -2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.631 -4.360 -1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.250 -3.187 -2.394 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.885 -2.211 -2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.268 -2.819 -5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.925 -4.486 -4.648 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.561 -3.987 -3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.526 -3.254 -5.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.014 -5.643 -5.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.527 -5.304 -6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.561 -6.014 -4.578 1.00 0.00 H new ATOM 351 N TRP A 28 -4.696 -3.024 -0.293 1.00 0.00 N ATOM 352 CA TRP A 28 -4.395 -2.076 0.829 1.00 0.00 C ATOM 353 C TRP A 28 -2.908 -1.685 0.825 1.00 0.00 C ATOM 354 O TRP A 28 -2.096 -2.297 0.156 1.00 0.00 O ATOM 355 CB TRP A 28 -4.797 -2.792 2.135 1.00 0.00 C ATOM 356 CG TRP A 28 -4.025 -4.063 2.345 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.680 -4.158 2.465 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.542 -5.418 2.496 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.341 -5.485 2.666 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.454 -6.300 2.693 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.837 -5.962 2.475 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.644 -7.671 2.863 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -6.034 -7.342 2.646 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.938 -8.195 2.840 1.00 0.00 C ATOM 0 H TRP A 28 -4.151 -3.886 -0.296 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.954 -1.146 0.723 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.631 -2.124 2.980 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.863 -3.016 2.111 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.985 -3.333 2.412 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.384 -5.820 2.780 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.688 -5.314 2.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.796 -8.323 3.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.035 -7.748 2.628 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.095 -9.255 2.971 1.00 0.00 H new ATOM 375 N CYS A 29 -2.557 -0.652 1.554 1.00 0.00 N ATOM 376 CA CYS A 29 -1.134 -0.190 1.583 1.00 0.00 C ATOM 377 C CYS A 29 -0.346 -0.900 2.688 1.00 0.00 C ATOM 378 O CYS A 29 -0.792 -1.004 3.812 1.00 0.00 O ATOM 379 CB CYS A 29 -1.211 1.315 1.869 1.00 0.00 C ATOM 380 SG CYS A 29 0.306 2.125 1.303 1.00 0.00 S ATOM 0 H CYS A 29 -3.198 -0.108 2.132 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.621 -0.410 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.075 1.747 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.348 1.485 2.937 1.00 0.00 H new ATOM 385 N VAL A 30 0.833 -1.372 2.368 1.00 0.00 N ATOM 386 CA VAL A 30 1.688 -2.067 3.383 1.00 0.00 C ATOM 387 C VAL A 30 3.067 -1.402 3.420 1.00 0.00 C ATOM 388 O VAL A 30 3.277 -0.371 2.816 1.00 0.00 O ATOM 389 CB VAL A 30 1.810 -3.525 2.912 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.425 -4.167 2.834 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.475 -3.581 1.531 1.00 0.00 C ATOM 0 H VAL A 30 1.245 -1.305 1.437 1.00 0.00 H new ATOM 0 HA VAL A 30 1.261 -2.014 4.385 1.00 0.00 H new ATOM 0 HB VAL A 30 2.423 -4.072 3.629 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.521 -5.200 2.499 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.042 -4.146 3.819 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.194 -3.613 2.128 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.556 -4.619 1.208 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.872 -3.024 0.814 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.470 -3.140 1.588 1.00 0.00 H new ATOM 401 N TYR A 31 4.010 -1.985 4.114 1.00 0.00 N ATOM 402 CA TYR A 31 5.376 -1.379 4.172 1.00 0.00 C ATOM 403 C TYR A 31 5.995 -1.339 2.767 1.00 0.00 C ATOM 404 O TYR A 31 5.941 -2.305 2.028 1.00 0.00 O ATOM 405 CB TYR A 31 6.188 -2.294 5.093 1.00 0.00 C ATOM 406 CG TYR A 31 7.050 -1.455 6.010 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.964 -0.540 5.472 1.00 0.00 C ATOM 408 CD2 TYR A 31 6.936 -1.597 7.399 1.00 0.00 C ATOM 409 CE1 TYR A 31 8.761 0.234 6.322 1.00 0.00 C ATOM 410 CE2 TYR A 31 7.735 -0.822 8.248 1.00 0.00 C ATOM 411 CZ TYR A 31 8.647 0.094 7.711 1.00 0.00 C ATOM 412 OH TYR A 31 9.433 0.857 8.548 1.00 0.00 O ATOM 0 H TYR A 31 3.895 -2.851 4.641 1.00 0.00 H new ATOM 0 HA TYR A 31 5.355 -0.354 4.542 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.518 -2.922 5.681 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.813 -2.962 4.500 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.053 -0.432 4.401 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.233 -2.303 7.814 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.465 0.940 5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.648 -0.931 9.319 1.00 0.00 H new ATOM 0 HH TYR A 31 9.228 0.637 9.481 1.00 0.00 H new ATOM 422 N ALA A 32 6.577 -0.224 2.396 1.00 0.00 N ATOM 423 CA ALA A 32 7.198 -0.106 1.039 1.00 0.00 C ATOM 424 C ALA A 32 8.305 -1.153 0.862 1.00 0.00 C ATOM 425 O ALA A 32 9.182 -1.289 1.695 1.00 0.00 O ATOM 426 CB ALA A 32 7.783 1.307 0.987 1.00 0.00 C ATOM 0 H ALA A 32 6.649 0.612 2.976 1.00 0.00 H new ATOM 0 HA ALA A 32 6.473 -0.276 0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.257 1.469 0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.985 2.036 1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.524 1.423 1.778 1.00 0.00 H new ATOM 432 N ARG A 33 8.266 -1.892 -0.221 1.00 0.00 N ATOM 433 CA ARG A 33 9.308 -2.937 -0.467 1.00 0.00 C ATOM 434 C ARG A 33 9.949 -2.732 -1.848 1.00 0.00 C ATOM 435 O ARG A 33 9.295 -2.901 -2.861 1.00 0.00 O ATOM 436 CB ARG A 33 8.550 -4.267 -0.423 1.00 0.00 C ATOM 437 CG ARG A 33 8.640 -4.869 0.982 1.00 0.00 C ATOM 438 CD ARG A 33 9.575 -6.083 0.963 1.00 0.00 C ATOM 439 NE ARG A 33 8.736 -7.215 0.473 1.00 0.00 N ATOM 440 CZ ARG A 33 9.275 -8.167 -0.243 1.00 0.00 C ATOM 441 NH1 ARG A 33 10.008 -9.083 0.335 1.00 0.00 N ATOM 442 NH2 ARG A 33 9.079 -8.204 -1.536 1.00 0.00 N ATOM 0 H ARG A 33 7.554 -1.815 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 33 10.113 -2.899 0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.506 -4.110 -0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.969 -4.959 -1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.011 -4.123 1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.649 -5.166 1.325 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.428 -5.913 0.307 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.973 -6.289 1.957 1.00 0.00 H new ATOM 0 HE ARG A 33 7.741 -7.246 0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.159 -9.054 1.343 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.429 -9.826 -0.223 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.506 -7.490 -1.986 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.500 -8.947 -2.095 1.00 0.00 H new ATOM 456 N PRO A 34 11.214 -2.377 -1.846 1.00 0.00 N ATOM 457 CA PRO A 34 11.945 -2.152 -3.122 1.00 0.00 C ATOM 458 C PRO A 34 12.218 -3.486 -3.833 1.00 0.00 C ATOM 459 O PRO A 34 11.945 -3.566 -5.019 1.00 0.00 O ATOM 460 CB PRO A 34 13.247 -1.487 -2.680 1.00 0.00 C ATOM 461 CG PRO A 34 13.444 -1.924 -1.263 1.00 0.00 C ATOM 462 CD PRO A 34 12.074 -2.152 -0.676 1.00 0.00 C ATOM 463 OXT PRO A 34 12.694 -4.403 -3.179 1.00 0.00 O ATOM 0 HA PRO A 34 11.385 -1.545 -3.833 1.00 0.00 H new ATOM 0 HB2 PRO A 34 14.082 -1.798 -3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 34 13.180 -0.401 -2.752 1.00 0.00 H new ATOM 0 HG2 PRO A 34 14.038 -2.837 -1.220 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.984 -1.165 -0.697 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.066 -3.011 -0.005 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.741 -1.291 -0.096 1.00 0.00 H new TER 471 PRO A 34