USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 227 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 23 SER OG : rot 170:sc=0.000814 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.157 K(o=0.64,f=-0.14) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -143:sc= 0.482 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 149:sc= 0.168 (180deg=-0.0146) USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0655) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0176) USER MOD Single : A 14 ASN : amide:sc=-0.00845 X(o=-0.0085,f=-0.0085) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.740 3.219 -2.793 1.00 0.00 N ATOM 19 CA CYS A 2 21.419 2.706 -3.131 1.00 0.00 C ATOM 20 C CYS A 2 21.416 1.174 -3.215 1.00 0.00 C ATOM 21 O CYS A 2 22.425 0.558 -3.565 1.00 0.00 O ATOM 22 CB CYS A 2 20.956 3.349 -4.444 1.00 0.00 C ATOM 23 SG CYS A 2 21.927 2.933 -5.917 1.00 0.00 S ATOM 0 HA CYS A 2 20.717 2.970 -2.340 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.920 3.060 -4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.967 4.432 -4.319 1.00 0.00 H new ATOM 28 N LYS A 3 20.267 0.570 -2.881 1.00 0.00 N ATOM 29 CA LYS A 3 20.076 -0.876 -2.885 1.00 0.00 C ATOM 30 C LYS A 3 19.867 -1.361 -4.321 1.00 0.00 C ATOM 31 O LYS A 3 18.906 -0.974 -4.984 1.00 0.00 O ATOM 32 CB LYS A 3 18.887 -1.251 -1.983 1.00 0.00 C ATOM 33 CG LYS A 3 19.206 -1.137 -0.482 1.00 0.00 C ATOM 34 CD LYS A 3 20.112 -2.262 0.043 1.00 0.00 C ATOM 35 CE LYS A 3 20.502 -2.030 1.507 1.00 0.00 C ATOM 36 NZ LYS A 3 19.347 -2.126 2.416 1.00 0.00 N ATOM 0 H LYS A 3 19.434 1.086 -2.597 1.00 0.00 H new ATOM 0 HA LYS A 3 20.964 -1.367 -2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.042 -0.604 -2.219 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.578 -2.272 -2.206 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.687 -0.177 -0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.272 -1.142 0.080 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.598 -3.219 -0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.012 -2.322 -0.569 1.00 0.00 H new ATOM 0 HE2 LYS A 3 21.254 -2.762 1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.959 -1.046 1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.662 -2.483 3.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.920 -1.185 2.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.643 -2.777 2.015 1.00 0.00 H new ATOM 50 N GLY A 4 20.786 -2.216 -4.788 1.00 0.00 N ATOM 51 CA GLY A 4 20.765 -2.806 -6.117 1.00 0.00 C ATOM 52 C GLY A 4 19.668 -3.862 -6.266 1.00 0.00 C ATOM 53 O GLY A 4 18.936 -4.167 -5.323 1.00 0.00 O ATOM 0 H GLY A 4 21.584 -2.520 -4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.614 -2.021 -6.858 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.734 -3.260 -6.326 1.00 0.00 H new ATOM 57 N PHE A 5 19.561 -4.401 -7.485 1.00 0.00 N ATOM 58 CA PHE A 5 18.541 -5.322 -7.919 1.00 0.00 C ATOM 59 C PHE A 5 18.581 -6.620 -7.108 1.00 0.00 C ATOM 60 O PHE A 5 19.578 -7.344 -7.120 1.00 0.00 O ATOM 61 CB PHE A 5 18.791 -5.558 -9.412 1.00 0.00 C ATOM 62 CG PHE A 5 17.820 -6.485 -10.103 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.462 -6.516 -9.731 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.293 -7.328 -11.125 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.587 -7.414 -10.355 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.415 -8.214 -11.762 1.00 0.00 C ATOM 67 CZ PHE A 5 16.070 -8.256 -11.367 1.00 0.00 C ATOM 0 H PHE A 5 20.228 -4.185 -8.226 1.00 0.00 H new ATOM 0 HA PHE A 5 17.541 -4.918 -7.759 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.769 -4.595 -9.921 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.797 -5.960 -9.533 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.096 -5.848 -8.965 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.332 -7.292 -11.418 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.549 -7.458 -10.059 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.771 -8.860 -12.551 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.396 -8.948 -11.850 1.00 0.00 H new ATOM 77 N GLY A 6 17.477 -6.888 -6.402 1.00 0.00 N ATOM 78 CA GLY A 6 17.283 -8.067 -5.578 1.00 0.00 C ATOM 79 C GLY A 6 17.920 -7.930 -4.194 1.00 0.00 C ATOM 80 O GLY A 6 18.439 -8.918 -3.675 1.00 0.00 O ATOM 0 H GLY A 6 16.671 -6.263 -6.394 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.215 -8.255 -5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.707 -8.934 -6.085 1.00 0.00 H new ATOM 84 N LYS A 7 17.846 -6.730 -3.592 1.00 0.00 N ATOM 85 CA LYS A 7 18.249 -6.470 -2.213 1.00 0.00 C ATOM 86 C LYS A 7 17.079 -5.895 -1.416 1.00 0.00 C ATOM 87 O LYS A 7 16.323 -5.061 -1.914 1.00 0.00 O ATOM 88 CB LYS A 7 19.456 -5.528 -2.151 1.00 0.00 C ATOM 89 CG LYS A 7 20.737 -6.182 -2.683 1.00 0.00 C ATOM 90 CD LYS A 7 21.950 -5.298 -2.364 1.00 0.00 C ATOM 91 CE LYS A 7 23.268 -5.954 -2.794 1.00 0.00 C ATOM 92 NZ LYS A 7 23.587 -7.139 -1.979 1.00 0.00 N ATOM 0 H LYS A 7 17.495 -5.899 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 7 18.546 -7.419 -1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.242 -4.630 -2.730 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.614 -5.212 -1.120 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.866 -7.167 -2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.659 -6.331 -3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.841 -4.338 -2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 7 21.979 -5.094 -1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.204 -6.242 -3.843 1.00 0.00 H new ATOM 0 HE3 LYS A 7 24.078 -5.229 -2.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 24.551 -7.461 -2.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 23.524 -6.894 -0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 22.911 -7.900 -2.193 1.00 0.00 H new ATOM 106 N SER A 8 16.960 -6.361 -0.165 1.00 0.00 N ATOM 107 CA SER A 8 15.882 -6.024 0.756 1.00 0.00 C ATOM 108 C SER A 8 15.906 -4.528 1.080 1.00 0.00 C ATOM 109 O SER A 8 16.899 -4.013 1.596 1.00 0.00 O ATOM 110 CB SER A 8 16.008 -6.877 2.023 1.00 0.00 C ATOM 111 OG SER A 8 14.919 -6.633 2.889 1.00 0.00 O ATOM 0 H SER A 8 17.639 -7.005 0.241 1.00 0.00 H new ATOM 0 HA SER A 8 14.921 -6.241 0.290 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.040 -7.933 1.757 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.944 -6.648 2.532 1.00 0.00 H new ATOM 0 HG SER A 8 15.011 -7.185 3.693 1.00 0.00 H new ATOM 117 N CYS A 9 14.806 -3.846 0.740 1.00 0.00 N ATOM 118 CA CYS A 9 14.663 -2.401 0.860 1.00 0.00 C ATOM 119 C CYS A 9 14.180 -1.971 2.250 1.00 0.00 C ATOM 120 O CYS A 9 13.714 -2.779 3.055 1.00 0.00 O ATOM 121 CB CYS A 9 13.668 -1.915 -0.201 1.00 0.00 C ATOM 122 SG CYS A 9 11.940 -2.355 0.142 1.00 0.00 S ATOM 0 H CYS A 9 13.973 -4.300 0.365 1.00 0.00 H new ATOM 0 HA CYS A 9 15.645 -1.953 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.745 -0.831 -0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.952 -2.331 -1.167 1.00 0.00 H new ATOM 127 N VAL A 10 14.219 -0.650 2.461 1.00 0.00 N ATOM 128 CA VAL A 10 13.353 0.059 3.397 1.00 0.00 C ATOM 129 C VAL A 10 11.932 0.032 2.809 1.00 0.00 C ATOM 130 O VAL A 10 11.788 0.406 1.644 1.00 0.00 O ATOM 131 CB VAL A 10 13.842 1.517 3.550 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.805 2.432 4.227 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.144 1.562 4.363 1.00 0.00 C ATOM 0 H VAL A 10 14.870 -0.035 1.972 1.00 0.00 H new ATOM 0 HA VAL A 10 13.368 -0.409 4.381 1.00 0.00 H new ATOM 0 HB VAL A 10 14.007 1.889 2.539 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.207 3.442 4.306 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.892 2.450 3.632 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.580 2.052 5.224 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.476 2.596 4.462 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.970 1.140 5.353 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.912 0.982 3.852 1.00 0.00 H new ATOM 143 N PRO A 11 10.895 -0.373 3.575 1.00 0.00 N ATOM 144 CA PRO A 11 9.505 -0.369 3.128 1.00 0.00 C ATOM 145 C PRO A 11 8.982 1.071 2.998 1.00 0.00 C ATOM 146 O PRO A 11 8.392 1.638 3.919 1.00 0.00 O ATOM 147 CB PRO A 11 8.739 -1.212 4.151 1.00 0.00 C ATOM 148 CG PRO A 11 9.543 -1.028 5.436 1.00 0.00 C ATOM 149 CD PRO A 11 10.980 -0.891 4.934 1.00 0.00 C ATOM 0 HA PRO A 11 9.380 -0.797 2.133 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.712 -0.867 4.267 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.692 -2.260 3.853 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.223 -0.144 5.988 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.430 -1.880 6.107 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.551 -0.216 5.572 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.491 -1.854 4.951 1.00 0.00 H new ATOM 157 N GLY A 12 9.233 1.643 1.817 1.00 0.00 N ATOM 158 CA GLY A 12 8.893 3.001 1.421 1.00 0.00 C ATOM 159 C GLY A 12 9.674 3.481 0.187 1.00 0.00 C ATOM 160 O GLY A 12 9.627 4.676 -0.107 1.00 0.00 O ATOM 0 H GLY A 12 9.708 1.135 1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.825 3.056 1.212 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.090 3.676 2.254 1.00 0.00 H new ATOM 164 N LYS A 13 10.368 2.575 -0.532 1.00 0.00 N ATOM 165 CA LYS A 13 11.181 2.830 -1.720 1.00 0.00 C ATOM 166 C LYS A 13 12.256 3.905 -1.479 1.00 0.00 C ATOM 167 O LYS A 13 12.629 4.634 -2.399 1.00 0.00 O ATOM 168 CB LYS A 13 10.280 3.140 -2.935 1.00 0.00 C ATOM 169 CG LYS A 13 9.185 2.089 -3.179 1.00 0.00 C ATOM 170 CD LYS A 13 8.357 2.459 -4.416 1.00 0.00 C ATOM 171 CE LYS A 13 7.247 1.437 -4.683 1.00 0.00 C ATOM 172 NZ LYS A 13 6.182 1.497 -3.668 1.00 0.00 N ATOM 0 H LYS A 13 10.370 1.588 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 13 11.735 1.920 -1.949 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.811 4.113 -2.789 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.902 3.217 -3.827 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.638 1.107 -3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.536 2.021 -2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.917 3.446 -4.277 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.011 2.521 -5.286 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.818 1.618 -5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.675 0.434 -4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.420 0.837 -3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.571 1.233 -2.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.801 2.464 -3.621 1.00 0.00 H new ATOM 186 N ASN A 14 12.753 3.992 -0.235 1.00 0.00 N ATOM 187 CA ASN A 14 13.713 5.001 0.198 1.00 0.00 C ATOM 188 C ASN A 14 15.139 4.713 -0.300 1.00 0.00 C ATOM 189 O ASN A 14 15.972 5.620 -0.295 1.00 0.00 O ATOM 190 CB ASN A 14 13.662 5.123 1.732 1.00 0.00 C ATOM 191 CG ASN A 14 14.460 6.315 2.261 1.00 0.00 C ATOM 192 OD1 ASN A 14 15.516 6.138 2.866 1.00 0.00 O ATOM 193 ND2 ASN A 14 13.958 7.533 2.037 1.00 0.00 N ATOM 0 H ASN A 14 12.488 3.346 0.508 1.00 0.00 H new ATOM 0 HA ASN A 14 13.432 5.954 -0.250 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.624 5.218 2.050 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.049 4.207 2.177 1.00 0.00 H new ATOM 0 HD21 ASN A 14 14.454 8.359 2.372 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.079 7.637 1.531 1.00 0.00 H new ATOM 200 N GLU A 15 15.423 3.466 -0.714 1.00 0.00 N ATOM 201 CA GLU A 15 16.775 2.971 -0.954 1.00 0.00 C ATOM 202 C GLU A 15 17.044 2.631 -2.418 1.00 0.00 C ATOM 203 O GLU A 15 18.134 2.944 -2.890 1.00 0.00 O ATOM 204 CB GLU A 15 17.049 1.742 -0.078 1.00 0.00 C ATOM 205 CG GLU A 15 17.103 2.050 1.424 1.00 0.00 C ATOM 206 CD GLU A 15 18.240 3.006 1.784 1.00 0.00 C ATOM 207 OE1 GLU A 15 17.927 4.183 2.070 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.402 2.545 1.764 1.00 0.00 O ATOM 0 H GLU A 15 14.701 2.767 -0.892 1.00 0.00 H new ATOM 0 HA GLU A 15 17.452 3.783 -0.689 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.273 0.998 -0.259 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.996 1.295 -0.382 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.154 2.485 1.737 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.225 1.120 1.978 1.00 0.00 H new ATOM 215 N CYS A 16 16.111 1.954 -3.110 1.00 0.00 N ATOM 216 CA CYS A 16 16.373 1.304 -4.393 1.00 0.00 C ATOM 217 C CYS A 16 16.887 2.288 -5.455 1.00 0.00 C ATOM 218 O CYS A 16 16.388 3.410 -5.556 1.00 0.00 O ATOM 219 CB CYS A 16 15.117 0.579 -4.882 1.00 0.00 C ATOM 220 SG CYS A 16 14.455 -0.707 -3.786 1.00 0.00 S ATOM 0 H CYS A 16 15.150 1.845 -2.787 1.00 0.00 H new ATOM 0 HA CYS A 16 17.167 0.574 -4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.337 1.321 -5.049 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.338 0.125 -5.848 1.00 0.00 H new ATOM 225 N CYS A 17 17.902 1.856 -6.224 1.00 0.00 N ATOM 226 CA CYS A 17 18.619 2.659 -7.219 1.00 0.00 C ATOM 227 C CYS A 17 17.725 3.143 -8.373 1.00 0.00 C ATOM 228 O CYS A 17 16.558 2.768 -8.485 1.00 0.00 O ATOM 229 CB CYS A 17 19.800 1.855 -7.794 1.00 0.00 C ATOM 230 SG CYS A 17 21.038 1.240 -6.623 1.00 0.00 S ATOM 0 H CYS A 17 18.256 0.901 -6.164 1.00 0.00 H new ATOM 0 HA CYS A 17 18.976 3.546 -6.696 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.394 1.000 -8.335 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.310 2.482 -8.525 1.00 0.00 H new ATOM 235 N SER A 18 18.308 3.984 -9.241 1.00 0.00 N ATOM 236 CA SER A 18 17.691 4.487 -10.462 1.00 0.00 C ATOM 237 C SER A 18 17.473 3.337 -11.452 1.00 0.00 C ATOM 238 O SER A 18 18.429 2.795 -12.008 1.00 0.00 O ATOM 239 CB SER A 18 18.571 5.579 -11.081 1.00 0.00 C ATOM 240 OG SER A 18 18.672 6.693 -10.219 1.00 0.00 O ATOM 0 H SER A 18 19.253 4.340 -9.101 1.00 0.00 H new ATOM 0 HA SER A 18 16.721 4.921 -10.222 1.00 0.00 H new ATOM 0 HB2 SER A 18 19.565 5.180 -11.284 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.152 5.891 -12.038 1.00 0.00 H new ATOM 0 HG SER A 18 19.239 7.377 -10.633 1.00 0.00 H new ATOM 246 N GLY A 19 16.198 2.973 -11.641 1.00 0.00 N ATOM 247 CA GLY A 19 15.740 1.871 -12.480 1.00 0.00 C ATOM 248 C GLY A 19 15.271 0.674 -11.648 1.00 0.00 C ATOM 249 O GLY A 19 15.250 -0.442 -12.163 1.00 0.00 O ATOM 0 H GLY A 19 15.427 3.465 -11.190 1.00 0.00 H new ATOM 0 HA2 GLY A 19 14.923 2.214 -13.115 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.548 1.559 -13.141 1.00 0.00 H new ATOM 253 N LEU A 20 14.889 0.918 -10.383 1.00 0.00 N ATOM 254 CA LEU A 20 14.364 -0.054 -9.432 1.00 0.00 C ATOM 255 C LEU A 20 13.220 0.573 -8.624 1.00 0.00 C ATOM 256 O LEU A 20 13.070 1.795 -8.560 1.00 0.00 O ATOM 257 CB LEU A 20 15.469 -0.536 -8.474 1.00 0.00 C ATOM 258 CG LEU A 20 16.636 -1.297 -9.127 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.780 -1.458 -8.121 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.211 -2.685 -9.623 1.00 0.00 C ATOM 0 H LEU A 20 14.945 1.854 -9.982 1.00 0.00 H new ATOM 0 HA LEU A 20 13.990 -0.912 -9.991 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.873 0.330 -7.950 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.015 -1.181 -7.721 1.00 0.00 H new ATOM 0 HG LEU A 20 16.964 -0.712 -9.987 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.603 -1.998 -8.589 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.125 -0.475 -7.802 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.427 -2.017 -7.254 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.066 -3.187 -10.077 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.847 -3.276 -8.782 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.417 -2.580 -10.363 1.00 0.00 H new ATOM 272 N THR A 21 12.416 -0.300 -8.009 1.00 0.00 N ATOM 273 CA THR A 21 11.244 0.028 -7.207 1.00 0.00 C ATOM 274 C THR A 21 10.941 -1.175 -6.311 1.00 0.00 C ATOM 275 O THR A 21 10.884 -2.307 -6.796 1.00 0.00 O ATOM 276 CB THR A 21 10.050 0.407 -8.116 1.00 0.00 C ATOM 277 OG1 THR A 21 8.942 0.753 -7.316 1.00 0.00 O ATOM 278 CG2 THR A 21 9.591 -0.673 -9.111 1.00 0.00 C ATOM 0 H THR A 21 12.578 -1.306 -8.063 1.00 0.00 H new ATOM 0 HA THR A 21 11.432 0.899 -6.579 1.00 0.00 H new ATOM 0 HB THR A 21 10.420 1.237 -8.717 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.186 0.995 -7.891 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.750 -0.297 -9.694 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.413 -0.924 -9.781 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.284 -1.564 -8.564 1.00 0.00 H new ATOM 286 N CYS A 22 10.784 -0.940 -5.000 1.00 0.00 N ATOM 287 CA CYS A 22 10.608 -2.029 -4.055 1.00 0.00 C ATOM 288 C CYS A 22 9.207 -2.638 -4.147 1.00 0.00 C ATOM 289 O CYS A 22 8.203 -1.945 -3.979 1.00 0.00 O ATOM 290 CB CYS A 22 10.936 -1.608 -2.625 1.00 0.00 C ATOM 291 SG CYS A 22 11.232 -3.075 -1.609 1.00 0.00 S ATOM 0 H CYS A 22 10.777 -0.010 -4.582 1.00 0.00 H new ATOM 0 HA CYS A 22 11.323 -2.803 -4.334 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.816 -0.965 -2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.113 -1.026 -2.209 1.00 0.00 H new ATOM 296 N SER A 23 9.177 -3.954 -4.395 1.00 0.00 N ATOM 297 CA SER A 23 7.997 -4.803 -4.402 1.00 0.00 C ATOM 298 C SER A 23 7.287 -4.792 -3.044 1.00 0.00 C ATOM 299 O SER A 23 7.928 -4.672 -2.000 1.00 0.00 O ATOM 300 CB SER A 23 8.454 -6.227 -4.737 1.00 0.00 C ATOM 301 OG SER A 23 7.358 -7.084 -4.975 1.00 0.00 O ATOM 0 H SER A 23 10.027 -4.476 -4.607 1.00 0.00 H new ATOM 0 HA SER A 23 7.287 -4.432 -5.141 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.097 -6.205 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.052 -6.620 -3.915 1.00 0.00 H new ATOM 0 HG SER A 23 7.681 -7.934 -5.341 1.00 0.00 H new ATOM 307 N ASN A 24 5.959 -4.960 -3.071 1.00 0.00 N ATOM 308 CA ASN A 24 5.163 -5.279 -1.895 1.00 0.00 C ATOM 309 C ASN A 24 5.365 -6.753 -1.508 1.00 0.00 C ATOM 310 O ASN A 24 5.671 -7.040 -0.351 1.00 0.00 O ATOM 311 CB ASN A 24 3.686 -4.960 -2.179 1.00 0.00 C ATOM 312 CG ASN A 24 2.790 -5.316 -0.992 1.00 0.00 C ATOM 313 OD1 ASN A 24 2.821 -4.642 0.036 1.00 0.00 O ATOM 314 ND2 ASN A 24 1.991 -6.378 -1.130 1.00 0.00 N ATOM 0 H ASN A 24 5.407 -4.876 -3.924 1.00 0.00 H new ATOM 0 HA ASN A 24 5.485 -4.672 -1.049 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.581 -3.900 -2.409 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.358 -5.511 -3.060 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.376 -6.656 -0.365 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.996 -6.910 -2.000 1.00 0.00 H new ATOM 321 N LYS A 25 5.165 -7.669 -2.471 1.00 0.00 N ATOM 322 CA LYS A 25 5.131 -9.113 -2.270 1.00 0.00 C ATOM 323 C LYS A 25 6.505 -9.657 -1.856 1.00 0.00 C ATOM 324 O LYS A 25 6.635 -10.202 -0.760 1.00 0.00 O ATOM 325 CB LYS A 25 4.596 -9.780 -3.550 1.00 0.00 C ATOM 326 CG LYS A 25 4.299 -11.276 -3.349 1.00 0.00 C ATOM 327 CD LYS A 25 3.659 -11.921 -4.587 1.00 0.00 C ATOM 328 CE LYS A 25 4.615 -11.934 -5.783 1.00 0.00 C ATOM 329 NZ LYS A 25 4.003 -12.575 -6.958 1.00 0.00 N ATOM 0 H LYS A 25 5.018 -7.405 -3.445 1.00 0.00 H new ATOM 0 HA LYS A 25 4.458 -9.351 -1.446 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.686 -9.271 -3.869 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.326 -9.661 -4.351 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.226 -11.798 -3.110 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.634 -11.399 -2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.360 -12.942 -4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.753 -11.377 -4.853 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.900 -10.912 -6.033 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.529 -12.463 -5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.678 -12.566 -7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.753 -13.558 -6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.145 -12.055 -7.230 1.00 0.00 H new ATOM 343 N HIS A 26 7.514 -9.517 -2.731 1.00 0.00 N ATOM 344 CA HIS A 26 8.877 -9.992 -2.506 1.00 0.00 C ATOM 345 C HIS A 26 9.612 -9.184 -1.428 1.00 0.00 C ATOM 346 O HIS A 26 10.528 -9.715 -0.800 1.00 0.00 O ATOM 347 CB HIS A 26 9.671 -9.939 -3.818 1.00 0.00 C ATOM 348 CG HIS A 26 9.181 -10.892 -4.880 1.00 0.00 C ATOM 349 ND1 HIS A 26 8.010 -10.795 -5.597 1.00 0.00 N ATOM 350 CD2 HIS A 26 9.841 -12.002 -5.336 1.00 0.00 C ATOM 351 CE1 HIS A 26 7.977 -11.821 -6.464 1.00 0.00 C ATOM 352 NE2 HIS A 26 9.070 -12.591 -6.344 1.00 0.00 N ATOM 0 H HIS A 26 7.395 -9.058 -3.634 1.00 0.00 H new ATOM 0 HA HIS A 26 8.804 -11.020 -2.150 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.632 -8.923 -4.212 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.717 -10.158 -3.605 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.795 -12.362 -4.978 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.176 -12.002 -7.165 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.292 -13.432 -6.877 1.00 0.00 H new ATOM 360 N LYS A 27 9.222 -7.912 -1.234 1.00 0.00 N ATOM 361 CA LYS A 27 9.880 -6.931 -0.377 1.00 0.00 C ATOM 362 C LYS A 27 11.383 -6.826 -0.684 1.00 0.00 C ATOM 363 O LYS A 27 12.230 -6.942 0.202 1.00 0.00 O ATOM 364 CB LYS A 27 9.501 -7.190 1.098 1.00 0.00 C ATOM 365 CG LYS A 27 9.858 -6.063 2.087 1.00 0.00 C ATOM 366 CD LYS A 27 9.386 -4.657 1.685 1.00 0.00 C ATOM 367 CE LYS A 27 7.874 -4.585 1.456 1.00 0.00 C ATOM 368 NZ LYS A 27 7.461 -3.231 1.052 1.00 0.00 N ATOM 0 H LYS A 27 8.398 -7.529 -1.697 1.00 0.00 H new ATOM 0 HA LYS A 27 9.514 -5.928 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.427 -7.369 1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.994 -8.105 1.425 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.430 -6.307 3.059 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.941 -6.042 2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.666 -3.948 2.464 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.902 -4.351 0.775 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.586 -5.301 0.686 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.351 -4.870 2.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.432 -3.212 0.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.716 -2.553 1.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.943 -2.970 0.168 1.00 0.00 H new ATOM 382 N TRP A 28 11.693 -6.590 -1.969 1.00 0.00 N ATOM 383 CA TRP A 28 13.030 -6.270 -2.456 1.00 0.00 C ATOM 384 C TRP A 28 12.960 -5.350 -3.681 1.00 0.00 C ATOM 385 O TRP A 28 11.907 -5.200 -4.300 1.00 0.00 O ATOM 386 CB TRP A 28 13.835 -7.556 -2.724 1.00 0.00 C ATOM 387 CG TRP A 28 13.504 -8.449 -3.891 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.518 -8.311 -4.809 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.213 -9.665 -4.284 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.574 -9.331 -5.731 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.605 -10.201 -5.458 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.325 -10.361 -3.763 1.00 0.00 C ATOM 393 CZ2 TRP A 28 14.075 -11.367 -6.082 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.809 -11.529 -4.383 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.186 -12.032 -5.539 1.00 0.00 C ATOM 0 H TRP A 28 10.996 -6.619 -2.713 1.00 0.00 H new ATOM 0 HA TRP A 28 13.563 -5.719 -1.681 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.879 -7.262 -2.833 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.768 -8.168 -1.825 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.790 -7.513 -4.816 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.932 -9.430 -6.518 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.813 -9.991 -2.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.589 -11.748 -6.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.664 -12.042 -3.968 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.562 -12.929 -6.009 1.00 0.00 H new ATOM 406 N CYS A 29 14.096 -4.736 -4.031 1.00 0.00 N ATOM 407 CA CYS A 29 14.232 -3.901 -5.217 1.00 0.00 C ATOM 408 C CYS A 29 14.079 -4.758 -6.479 1.00 0.00 C ATOM 409 O CYS A 29 14.704 -5.812 -6.595 1.00 0.00 O ATOM 410 CB CYS A 29 15.589 -3.196 -5.189 1.00 0.00 C ATOM 411 SG CYS A 29 15.898 -2.151 -3.736 1.00 0.00 S ATOM 0 H CYS A 29 14.955 -4.810 -3.487 1.00 0.00 H new ATOM 0 HA CYS A 29 13.448 -3.143 -5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.373 -3.952 -5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.677 -2.579 -6.084 1.00 0.00 H new ATOM 416 N LYS A 30 13.226 -4.308 -7.410 1.00 0.00 N ATOM 417 CA LYS A 30 12.998 -4.945 -8.706 1.00 0.00 C ATOM 418 C LYS A 30 12.749 -3.901 -9.796 1.00 0.00 C ATOM 419 O LYS A 30 12.313 -2.790 -9.510 1.00 0.00 O ATOM 420 CB LYS A 30 11.870 -5.985 -8.632 1.00 0.00 C ATOM 421 CG LYS A 30 10.528 -5.437 -8.121 1.00 0.00 C ATOM 422 CD LYS A 30 9.370 -6.415 -8.358 1.00 0.00 C ATOM 423 CE LYS A 30 9.629 -7.808 -7.773 1.00 0.00 C ATOM 424 NZ LYS A 30 8.471 -8.691 -7.976 1.00 0.00 N ATOM 0 H LYS A 30 12.663 -3.468 -7.275 1.00 0.00 H new ATOM 0 HA LYS A 30 13.905 -5.485 -8.978 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.720 -6.410 -9.624 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.187 -6.800 -7.981 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.608 -5.224 -7.055 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.310 -4.493 -8.620 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.461 -6.006 -7.917 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.192 -6.505 -9.430 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.510 -8.245 -8.243 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.844 -7.724 -6.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.353 -9.305 -7.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.614 -8.116 -8.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.625 -9.277 -8.821 1.00 0.00 H new ATOM 438 N VAL A 31 13.061 -4.273 -11.045 1.00 0.00 N ATOM 439 CA VAL A 31 13.243 -3.369 -12.179 1.00 0.00 C ATOM 440 C VAL A 31 12.005 -2.504 -12.454 1.00 0.00 C ATOM 441 O VAL A 31 10.978 -3.001 -12.918 1.00 0.00 O ATOM 442 CB VAL A 31 13.697 -4.161 -13.428 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.008 -3.209 -14.594 1.00 0.00 C ATOM 444 CG2 VAL A 31 14.958 -4.999 -13.151 1.00 0.00 C ATOM 0 H VAL A 31 13.198 -5.251 -11.298 1.00 0.00 H new ATOM 0 HA VAL A 31 14.034 -2.666 -11.918 1.00 0.00 H new ATOM 0 HB VAL A 31 12.873 -4.825 -13.687 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.325 -3.788 -15.461 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.114 -2.638 -14.846 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.805 -2.525 -14.303 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.242 -5.539 -14.054 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.773 -4.341 -12.850 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.753 -5.712 -12.352 1.00 0.00 H new ATOM 454 N LEU A 32 12.149 -1.194 -12.199 1.00 0.00 N ATOM 455 CA LEU A 32 11.270 -0.147 -12.707 1.00 0.00 C ATOM 456 C LEU A 32 11.526 0.034 -14.203 1.00 0.00 C ATOM 457 O LEU A 32 10.623 -0.141 -15.020 1.00 0.00 O ATOM 458 CB LEU A 32 11.509 1.159 -11.921 1.00 0.00 C ATOM 459 CG LEU A 32 10.675 2.371 -12.383 1.00 0.00 C ATOM 460 CD1 LEU A 32 9.166 2.137 -12.209 1.00 0.00 C ATOM 461 CD2 LEU A 32 11.102 3.608 -11.579 1.00 0.00 C ATOM 0 H LEU A 32 12.904 -0.831 -11.617 1.00 0.00 H new ATOM 0 HA LEU A 32 10.225 -0.426 -12.570 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.297 0.973 -10.868 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.565 1.418 -11.992 1.00 0.00 H new ATOM 0 HG LEU A 32 10.860 2.522 -13.447 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.620 3.017 -12.548 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.862 1.272 -12.798 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.945 1.955 -11.157 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.517 4.470 -11.900 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.932 3.428 -10.517 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.161 3.805 -11.749 1.00 0.00 H new