USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 hydrogens (14 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 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD Single : A 1 SER N :NH3+ -105:sc= 0.0989 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -172:sc= -0.238 USER MOD Single : A 7 SER OG : rot 93:sc= 0.00433 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.0404 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -164:sc= -0.113 (180deg=-0.612) USER MOD Single : A 20 SER OG : rot -160:sc= -2.61! USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= -0.0312 (180deg=-0.324) USER MOD Single : A 26 SER OG : rot -169:sc= 0.223 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -10.556 4.492 15.915 1.00 0.00 N ATOM 2 CA SER A 1 -11.362 3.323 16.373 1.00 0.00 C ATOM 3 C SER A 1 -10.556 2.024 16.224 1.00 0.00 C ATOM 4 O SER A 1 -9.523 1.998 15.582 1.00 0.00 O ATOM 5 CB SER A 1 -12.657 3.218 15.537 1.00 0.00 C ATOM 6 OG SER A 1 -12.215 3.092 14.192 1.00 0.00 O ATOM 0 H1 SER A 1 -10.222 5.029 16.741 1.00 0.00 H new ATOM 0 H2 SER A 1 -9.738 4.157 15.367 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.145 5.107 15.317 1.00 0.00 H new ATOM 0 HA SER A 1 -11.614 3.468 17.424 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.254 2.357 15.839 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.283 4.101 15.666 1.00 0.00 H new ATOM 0 HG SER A 1 -12.991 3.018 13.598 1.00 0.00 H new ATOM 14 N CYS A 2 -11.065 0.980 16.829 1.00 0.00 N ATOM 15 CA CYS A 2 -10.390 -0.354 16.769 1.00 0.00 C ATOM 16 C CYS A 2 -10.325 -0.881 15.329 1.00 0.00 C ATOM 17 O CYS A 2 -11.124 -0.508 14.491 1.00 0.00 O ATOM 18 CB CYS A 2 -11.167 -1.338 17.645 1.00 0.00 C ATOM 19 SG CYS A 2 -12.813 -1.843 17.083 1.00 0.00 S ATOM 0 H CYS A 2 -11.930 0.995 17.369 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.368 -0.248 17.132 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.561 -2.237 17.760 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.271 -0.896 18.636 1.00 0.00 H new ATOM 24 N SER A 3 -9.366 -1.740 15.098 1.00 0.00 N ATOM 25 CA SER A 3 -9.169 -2.344 13.750 1.00 0.00 C ATOM 26 C SER A 3 -10.121 -3.545 13.589 1.00 0.00 C ATOM 27 O SER A 3 -9.912 -4.595 14.160 1.00 0.00 O ATOM 28 CB SER A 3 -7.671 -2.751 13.658 1.00 0.00 C ATOM 29 OG SER A 3 -7.028 -1.608 13.111 1.00 0.00 O ATOM 0 H SER A 3 -8.699 -2.053 15.803 1.00 0.00 H new ATOM 0 HA SER A 3 -9.402 -1.651 12.942 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.267 -3.003 14.638 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.535 -3.626 13.022 1.00 0.00 H new ATOM 0 HG SER A 3 -6.096 -1.826 12.901 1.00 0.00 H new ATOM 35 N GLY A 4 -11.164 -3.361 12.819 1.00 0.00 N ATOM 36 CA GLY A 4 -12.145 -4.459 12.595 1.00 0.00 C ATOM 37 C GLY A 4 -11.577 -5.427 11.543 1.00 0.00 C ATOM 38 O GLY A 4 -10.451 -5.275 11.116 1.00 0.00 O ATOM 0 H GLY A 4 -11.377 -2.489 12.334 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.339 -4.988 13.528 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.097 -4.051 12.256 1.00 0.00 H new ATOM 42 N ARG A 5 -12.359 -6.398 11.145 1.00 0.00 N ATOM 43 CA ARG A 5 -11.900 -7.395 10.128 1.00 0.00 C ATOM 44 C ARG A 5 -11.065 -6.842 8.958 1.00 0.00 C ATOM 45 O ARG A 5 -11.484 -5.965 8.228 1.00 0.00 O ATOM 46 CB ARG A 5 -13.141 -8.117 9.569 1.00 0.00 C ATOM 47 CG ARG A 5 -13.536 -9.268 10.524 1.00 0.00 C ATOM 48 CD ARG A 5 -14.906 -9.821 10.119 1.00 0.00 C ATOM 49 NE ARG A 5 -15.947 -8.797 10.443 1.00 0.00 N ATOM 50 CZ ARG A 5 -17.212 -8.998 10.170 1.00 0.00 C ATOM 51 NH1 ARG A 5 -17.603 -10.108 9.602 1.00 0.00 N ATOM 52 NH2 ARG A 5 -18.061 -8.059 10.481 1.00 0.00 N ATOM 0 H ARG A 5 -13.309 -6.545 11.486 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.218 -8.061 10.657 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.968 -7.415 9.465 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.930 -8.510 8.575 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.787 -10.059 10.486 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.567 -8.907 11.552 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.921 -10.052 9.054 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.111 -10.751 10.650 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.665 -7.923 10.886 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.920 -10.828 9.367 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.591 -10.254 9.394 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.733 -7.200 10.923 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.054 -8.183 10.282 1.00 0.00 H new ATOM 66 N ASP A 6 -9.890 -7.417 8.870 1.00 0.00 N ATOM 67 CA ASP A 6 -8.844 -7.114 7.837 1.00 0.00 C ATOM 68 C ASP A 6 -7.963 -5.887 8.106 1.00 0.00 C ATOM 69 O ASP A 6 -7.085 -5.586 7.321 1.00 0.00 O ATOM 70 CB ASP A 6 -9.518 -6.934 6.451 1.00 0.00 C ATOM 71 CG ASP A 6 -8.574 -7.481 5.365 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.619 -8.684 5.164 1.00 0.00 O ATOM 73 OD2 ASP A 6 -7.861 -6.670 4.798 1.00 0.00 O ATOM 0 H ASP A 6 -9.594 -8.140 9.525 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.174 -7.973 7.873 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.471 -7.462 6.423 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.732 -5.881 6.269 1.00 0.00 H new ATOM 78 N SER A 7 -8.201 -5.211 9.196 1.00 0.00 N ATOM 79 CA SER A 7 -7.378 -3.998 9.526 1.00 0.00 C ATOM 80 C SER A 7 -6.020 -4.404 10.135 1.00 0.00 C ATOM 81 O SER A 7 -5.896 -5.482 10.679 1.00 0.00 O ATOM 82 CB SER A 7 -8.186 -3.148 10.503 1.00 0.00 C ATOM 83 OG SER A 7 -9.292 -2.700 9.735 1.00 0.00 O ATOM 0 H SER A 7 -8.927 -5.440 9.875 1.00 0.00 H new ATOM 0 HA SER A 7 -7.160 -3.429 8.622 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.509 -3.730 11.366 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.600 -2.312 10.884 1.00 0.00 H new ATOM 0 HG SER A 7 -10.043 -3.318 9.852 1.00 0.00 H new ATOM 89 N ARG A 8 -5.045 -3.528 10.024 1.00 0.00 N ATOM 90 CA ARG A 8 -3.674 -3.802 10.573 1.00 0.00 C ATOM 91 C ARG A 8 -3.695 -4.125 12.078 1.00 0.00 C ATOM 92 O ARG A 8 -4.306 -3.421 12.857 1.00 0.00 O ATOM 93 CB ARG A 8 -2.776 -2.564 10.286 1.00 0.00 C ATOM 94 CG ARG A 8 -3.192 -1.326 11.126 1.00 0.00 C ATOM 95 CD ARG A 8 -2.263 -1.196 12.356 1.00 0.00 C ATOM 96 NE ARG A 8 -0.931 -0.685 11.905 1.00 0.00 N ATOM 97 CZ ARG A 8 -0.720 0.584 11.656 1.00 0.00 C ATOM 98 NH1 ARG A 8 -1.681 1.460 11.796 1.00 0.00 N ATOM 99 NH2 ARG A 8 0.473 0.938 11.266 1.00 0.00 N ATOM 0 H ARG A 8 -5.143 -2.620 9.569 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.272 -4.687 10.080 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.737 -2.814 10.501 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.831 -2.316 9.226 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.133 -0.424 10.517 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.228 -1.425 11.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.699 -0.516 13.088 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.150 -2.163 12.847 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.163 -1.346 11.788 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.606 1.158 12.102 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.505 2.445 11.599 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.205 0.236 11.164 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.674 1.917 11.063 1.00 0.00 H new ATOM 113 N CYS A 9 -3.027 -5.198 12.424 1.00 0.00 N ATOM 114 CA CYS A 9 -2.941 -5.669 13.836 1.00 0.00 C ATOM 115 C CYS A 9 -1.757 -6.639 14.049 1.00 0.00 C ATOM 116 O CYS A 9 -1.058 -6.940 13.100 1.00 0.00 O ATOM 117 CB CYS A 9 -4.217 -6.365 14.098 1.00 0.00 C ATOM 118 SG CYS A 9 -4.885 -7.228 12.653 1.00 0.00 S ATOM 0 H CYS A 9 -2.522 -5.785 11.760 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.775 -4.831 14.512 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.070 -7.084 14.904 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.951 -5.640 14.448 1.00 0.00 H new HETATM 123 N HYP A 10 -1.542 -7.103 15.268 1.00 0.00 N HETATM 124 CA HYP A 10 -2.205 -6.694 16.554 1.00 0.00 C HETATM 125 C HYP A 10 -1.266 -5.709 17.315 1.00 0.00 C HETATM 126 O HYP A 10 -0.229 -5.373 16.777 1.00 0.00 O HETATM 127 CB HYP A 10 -2.396 -7.992 17.289 1.00 0.00 C HETATM 128 CG HYP A 10 -1.275 -8.939 16.719 1.00 0.00 C HETATM 129 CD HYP A 10 -0.599 -8.218 15.524 1.00 0.00 C HETATM 130 OD1 HYP A 10 -1.962 -10.052 16.159 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.495 -8.872 14.658 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.399 -7.859 15.775 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.549 -9.211 17.486 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.312 -10.682 15.783 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.292 -7.857 18.366 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.390 -8.404 17.114 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.154 -6.173 16.428 1.00 0.00 H new HETATM 138 N HYP A 11 -1.608 -5.261 18.513 1.00 0.00 N HETATM 139 CA HYP A 11 -2.867 -5.512 19.287 1.00 0.00 C HETATM 140 C HYP A 11 -3.797 -4.323 18.990 1.00 0.00 C HETATM 141 O HYP A 11 -4.334 -3.685 19.875 1.00 0.00 O HETATM 142 CB HYP A 11 -2.414 -5.577 20.743 1.00 0.00 C HETATM 143 CG HYP A 11 -1.058 -4.806 20.767 1.00 0.00 C HETATM 144 CD HYP A 11 -0.696 -4.405 19.318 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.084 -5.776 21.130 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.352 -4.602 19.092 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.867 -3.344 19.135 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.105 -3.939 21.426 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.800 -5.355 21.162 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.145 -5.115 21.407 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.290 -6.608 21.074 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.408 -6.425 19.038 1.00 0.00 H new ATOM 153 N VAL A 12 -3.946 -4.084 17.719 1.00 0.00 N ATOM 154 CA VAL A 12 -4.800 -2.964 17.223 1.00 0.00 C ATOM 155 C VAL A 12 -6.253 -3.363 16.987 1.00 0.00 C ATOM 156 O VAL A 12 -7.150 -2.550 17.111 1.00 0.00 O ATOM 157 CB VAL A 12 -4.219 -2.435 15.900 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.840 -1.062 15.542 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.683 -2.278 16.006 1.00 0.00 C ATOM 0 H VAL A 12 -3.501 -4.631 16.982 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.796 -2.202 18.002 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.459 -3.157 15.119 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.416 -0.705 14.603 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.920 -1.168 15.436 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.622 -0.346 16.334 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.290 -1.903 15.061 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.443 -1.575 16.804 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.233 -3.246 16.228 1.00 0.00 H new ATOM 169 N CYS A 13 -6.451 -4.606 16.642 1.00 0.00 N ATOM 170 CA CYS A 13 -7.835 -5.079 16.381 1.00 0.00 C ATOM 171 C CYS A 13 -8.843 -4.964 17.516 1.00 0.00 C ATOM 172 O CYS A 13 -8.523 -4.817 18.680 1.00 0.00 O ATOM 173 CB CYS A 13 -7.789 -6.524 15.936 1.00 0.00 C ATOM 174 SG CYS A 13 -6.952 -6.852 14.374 1.00 0.00 S ATOM 0 H CYS A 13 -5.719 -5.308 16.531 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.201 -4.394 15.616 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.299 -7.107 16.716 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.812 -6.891 15.859 1.00 0.00 H new ATOM 179 N CYS A 14 -10.058 -5.047 17.051 1.00 0.00 N ATOM 180 CA CYS A 14 -11.273 -4.973 17.898 1.00 0.00 C ATOM 181 C CYS A 14 -11.389 -6.205 18.801 1.00 0.00 C ATOM 182 O CYS A 14 -10.678 -7.176 18.627 1.00 0.00 O ATOM 183 CB CYS A 14 -12.458 -4.842 16.937 1.00 0.00 C ATOM 184 SG CYS A 14 -12.449 -3.398 15.847 1.00 0.00 S ATOM 0 H CYS A 14 -10.263 -5.170 16.059 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.239 -4.119 18.575 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.497 -5.738 16.318 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.375 -4.821 17.525 1.00 0.00 H new ATOM 189 N MET A 15 -12.293 -6.115 19.743 1.00 0.00 N ATOM 190 CA MET A 15 -12.523 -7.231 20.701 1.00 0.00 C ATOM 191 C MET A 15 -13.112 -8.434 19.950 1.00 0.00 C ATOM 192 O MET A 15 -14.273 -8.431 19.586 1.00 0.00 O ATOM 193 CB MET A 15 -13.493 -6.737 21.803 1.00 0.00 C ATOM 194 CG MET A 15 -13.547 -7.753 22.960 1.00 0.00 C ATOM 195 SD MET A 15 -14.735 -7.430 24.288 1.00 0.00 S ATOM 196 CE MET A 15 -13.691 -6.380 25.330 1.00 0.00 C ATOM 0 H MET A 15 -12.890 -5.301 19.888 1.00 0.00 H new ATOM 0 HA MET A 15 -11.586 -7.543 21.162 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.166 -5.767 22.177 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.490 -6.598 21.385 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.769 -8.734 22.539 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.553 -7.814 23.403 1.00 0.00 H new ATOM 0 HE1 MET A 15 -14.251 -6.072 26.213 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.806 -6.937 25.637 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.387 -5.497 24.768 1.00 0.00 H new ATOM 206 N GLY A 16 -12.277 -9.423 19.740 1.00 0.00 N ATOM 207 CA GLY A 16 -12.707 -10.657 19.020 1.00 0.00 C ATOM 208 C GLY A 16 -11.839 -10.878 17.781 1.00 0.00 C ATOM 209 O GLY A 16 -11.933 -11.929 17.183 1.00 0.00 O ATOM 0 H GLY A 16 -11.303 -9.425 20.042 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.632 -11.518 19.684 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.754 -10.570 18.728 1.00 0.00 H new ATOM 213 N LEU A 17 -11.038 -9.891 17.450 1.00 0.00 N ATOM 214 CA LEU A 17 -10.115 -9.922 16.275 1.00 0.00 C ATOM 215 C LEU A 17 -8.632 -9.868 16.724 1.00 0.00 C ATOM 216 O LEU A 17 -8.309 -9.251 17.720 1.00 0.00 O ATOM 217 CB LEU A 17 -10.426 -8.708 15.402 1.00 0.00 C ATOM 218 CG LEU A 17 -11.695 -8.889 14.541 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.132 -7.506 14.023 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.390 -9.778 13.328 1.00 0.00 C ATOM 0 H LEU A 17 -10.988 -9.020 17.979 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.263 -10.851 15.724 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.548 -7.832 16.039 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.576 -8.511 14.749 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.476 -9.351 15.145 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.028 -7.613 13.412 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.345 -6.852 14.868 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.332 -7.073 13.422 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.293 -9.898 12.729 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.612 -9.313 12.723 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.049 -10.755 13.670 1.00 0.00 H new ATOM 232 N MET A 18 -7.791 -10.526 15.962 1.00 0.00 N ATOM 233 CA MET A 18 -6.313 -10.591 16.215 1.00 0.00 C ATOM 234 C MET A 18 -5.685 -10.278 14.844 1.00 0.00 C ATOM 235 O MET A 18 -6.120 -9.330 14.228 1.00 0.00 O ATOM 236 CB MET A 18 -5.938 -12.020 16.714 1.00 0.00 C ATOM 237 CG MET A 18 -6.290 -13.103 15.674 1.00 0.00 C ATOM 238 SD MET A 18 -5.082 -14.424 15.399 1.00 0.00 S ATOM 239 CE MET A 18 -5.729 -15.639 16.575 1.00 0.00 C ATOM 0 H MET A 18 -8.084 -11.046 15.135 1.00 0.00 H new ATOM 0 HA MET A 18 -5.964 -9.897 16.980 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.871 -12.060 16.933 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.462 -12.228 17.647 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.230 -13.565 15.975 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.469 -12.607 14.720 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.973 -16.401 16.764 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.983 -15.140 17.510 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.621 -16.108 16.160 1.00 0.00 H new ATOM 249 N CYS A 19 -4.711 -11.020 14.368 1.00 0.00 N ATOM 250 CA CYS A 19 -4.128 -10.687 13.027 1.00 0.00 C ATOM 251 C CYS A 19 -3.458 -11.818 12.252 1.00 0.00 C ATOM 252 O CYS A 19 -2.585 -12.506 12.744 1.00 0.00 O ATOM 253 CB CYS A 19 -3.118 -9.562 13.199 1.00 0.00 C ATOM 254 SG CYS A 19 -3.276 -8.242 11.979 1.00 0.00 S ATOM 0 H CYS A 19 -4.301 -11.826 14.839 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.993 -10.416 12.422 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.230 -9.136 14.196 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.112 -9.978 13.141 1.00 0.00 H new ATOM 259 N SER A 20 -3.933 -11.943 11.038 1.00 0.00 N ATOM 260 CA SER A 20 -3.440 -12.959 10.076 1.00 0.00 C ATOM 261 C SER A 20 -2.267 -12.273 9.358 1.00 0.00 C ATOM 262 O SER A 20 -2.331 -11.948 8.188 1.00 0.00 O ATOM 263 CB SER A 20 -4.570 -13.317 9.082 1.00 0.00 C ATOM 264 OG SER A 20 -5.244 -14.402 9.701 1.00 0.00 O ATOM 0 H SER A 20 -4.676 -11.352 10.665 1.00 0.00 H new ATOM 0 HA SER A 20 -3.130 -13.889 10.553 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.240 -12.473 8.919 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.170 -13.599 8.108 1.00 0.00 H new ATOM 0 HG SER A 20 -5.758 -14.895 9.028 1.00 0.00 H new ATOM 270 N ARG A 21 -1.226 -12.075 10.128 1.00 0.00 N ATOM 271 CA ARG A 21 0.041 -11.425 9.660 1.00 0.00 C ATOM 272 C ARG A 21 -0.115 -9.924 9.373 1.00 0.00 C ATOM 273 O ARG A 21 0.828 -9.304 8.917 1.00 0.00 O ATOM 274 CB ARG A 21 0.563 -12.124 8.366 1.00 0.00 C ATOM 275 CG ARG A 21 0.490 -13.651 8.530 1.00 0.00 C ATOM 276 CD ARG A 21 1.351 -14.328 7.442 1.00 0.00 C ATOM 277 NE ARG A 21 1.620 -15.744 7.848 1.00 0.00 N ATOM 278 CZ ARG A 21 2.546 -16.047 8.725 1.00 0.00 C ATOM 279 NH1 ARG A 21 3.272 -15.113 9.282 1.00 0.00 N ATOM 280 NH2 ARG A 21 2.719 -17.305 9.021 1.00 0.00 N ATOM 0 H ARG A 21 -1.202 -12.351 11.110 1.00 0.00 H new ATOM 0 HA ARG A 21 0.753 -11.536 10.478 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.033 -11.813 7.508 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.591 -11.820 8.167 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.844 -13.938 9.520 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.544 -13.987 8.452 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.834 -14.303 6.483 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.289 -13.788 7.313 1.00 0.00 H new ATOM 0 HE ARG A 21 1.068 -16.493 7.431 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.121 -14.135 9.036 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.989 -15.363 9.963 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.143 -18.018 8.574 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.431 -17.576 9.699 1.00 0.00 H new ATOM 294 N GLY A 22 -1.276 -9.375 9.642 1.00 0.00 N ATOM 295 CA GLY A 22 -1.471 -7.906 9.376 1.00 0.00 C ATOM 296 C GLY A 22 -2.889 -7.518 8.938 1.00 0.00 C ATOM 297 O GLY A 22 -3.100 -6.427 8.447 1.00 0.00 O ATOM 0 H GLY A 22 -2.084 -9.865 10.026 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.219 -7.350 10.279 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.768 -7.594 8.603 1.00 0.00 H new ATOM 301 N LYS A 23 -3.816 -8.421 9.125 1.00 0.00 N ATOM 302 CA LYS A 23 -5.243 -8.173 8.744 1.00 0.00 C ATOM 303 C LYS A 23 -6.070 -8.834 9.842 1.00 0.00 C ATOM 304 O LYS A 23 -5.824 -9.983 10.146 1.00 0.00 O ATOM 305 CB LYS A 23 -5.520 -8.828 7.388 1.00 0.00 C ATOM 306 CG LYS A 23 -4.945 -7.947 6.264 1.00 0.00 C ATOM 307 CD LYS A 23 -5.148 -8.637 4.895 1.00 0.00 C ATOM 308 CE LYS A 23 -3.968 -9.580 4.598 1.00 0.00 C ATOM 309 NZ LYS A 23 -2.743 -8.789 4.289 1.00 0.00 N ATOM 0 H LYS A 23 -3.642 -9.339 9.534 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.480 -7.113 8.652 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.070 -9.820 7.353 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.593 -8.960 7.248 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.436 -6.974 6.266 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.884 -7.769 6.437 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.082 -9.200 4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.230 -7.886 4.109 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.785 -10.227 5.456 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.213 -10.228 3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.087 -9.370 3.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.005 -7.941 3.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.281 -8.503 5.176 1.00 0.00 H new ATOM 323 N CYS A 24 -7.012 -8.126 10.412 1.00 0.00 N ATOM 324 CA CYS A 24 -7.824 -8.755 11.489 1.00 0.00 C ATOM 325 C CYS A 24 -8.638 -9.946 11.003 1.00 0.00 C ATOM 326 O CYS A 24 -9.174 -9.985 9.912 1.00 0.00 O ATOM 327 CB CYS A 24 -8.773 -7.711 12.109 1.00 0.00 C ATOM 328 SG CYS A 24 -8.046 -6.209 12.803 1.00 0.00 S ATOM 0 H CYS A 24 -7.248 -7.161 10.183 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.120 -9.125 12.235 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.488 -7.412 11.342 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.340 -8.203 12.899 1.00 0.00 H new ATOM 333 N VAL A 25 -8.672 -10.888 11.898 1.00 0.00 N ATOM 334 CA VAL A 25 -9.384 -12.170 11.717 1.00 0.00 C ATOM 335 C VAL A 25 -9.772 -12.557 13.134 1.00 0.00 C ATOM 336 O VAL A 25 -9.057 -12.249 14.065 1.00 0.00 O ATOM 337 CB VAL A 25 -8.442 -13.225 11.134 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.421 -13.125 9.595 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.002 -13.067 11.697 1.00 0.00 C ATOM 0 H VAL A 25 -8.204 -10.809 12.801 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.233 -12.093 11.038 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.814 -14.207 11.426 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.747 -13.880 9.190 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.426 -13.289 9.206 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.075 -12.135 9.299 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.356 -13.831 11.264 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.618 -12.080 11.441 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.021 -13.180 12.781 1.00 0.00 H new ATOM 349 N SER A 26 -10.884 -13.214 13.266 1.00 0.00 N ATOM 350 CA SER A 26 -11.341 -13.629 14.616 1.00 0.00 C ATOM 351 C SER A 26 -10.324 -14.504 15.342 1.00 0.00 C ATOM 352 O SER A 26 -9.646 -15.313 14.739 1.00 0.00 O ATOM 353 CB SER A 26 -12.657 -14.397 14.499 1.00 0.00 C ATOM 354 OG SER A 26 -13.087 -14.546 15.844 1.00 0.00 O ATOM 0 H SER A 26 -11.498 -13.482 12.497 1.00 0.00 H new ATOM 0 HA SER A 26 -11.471 -12.718 15.200 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.388 -13.849 13.904 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.514 -15.364 14.016 1.00 0.00 H new ATOM 0 HG SER A 26 -13.836 -15.176 15.880 1.00 0.00 H new ATOM 360 N ILE A 27 -10.272 -14.289 16.633 1.00 0.00 N ATOM 361 CA ILE A 27 -9.338 -15.061 17.505 1.00 0.00 C ATOM 362 C ILE A 27 -9.661 -16.557 17.371 1.00 0.00 C ATOM 363 O ILE A 27 -8.842 -17.403 17.669 1.00 0.00 O ATOM 364 CB ILE A 27 -9.484 -14.628 19.012 1.00 0.00 C ATOM 365 CG1 ILE A 27 -10.836 -13.992 19.398 1.00 0.00 C ATOM 366 CG2 ILE A 27 -8.413 -13.582 19.345 1.00 0.00 C ATOM 367 CD1 ILE A 27 -11.986 -14.915 19.065 1.00 0.00 C ATOM 0 H ILE A 27 -10.845 -13.603 17.124 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.314 -14.861 17.190 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.387 -15.560 19.569 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -10.844 -13.766 20.464 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.960 -13.046 18.871 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.511 -13.280 20.388 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.424 -14.010 19.183 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.542 -12.712 18.701 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.926 -14.441 19.348 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.990 -15.120 17.994 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -11.872 -15.851 19.613 1.00 0.00 H new ATOM 379 N TYR A 28 -10.863 -16.815 16.916 1.00 0.00 N ATOM 380 CA TYR A 28 -11.344 -18.212 16.717 1.00 0.00 C ATOM 381 C TYR A 28 -10.910 -18.689 15.330 1.00 0.00 C ATOM 382 O TYR A 28 -10.211 -19.676 15.210 1.00 0.00 O ATOM 383 CB TYR A 28 -12.876 -18.241 16.828 1.00 0.00 C ATOM 384 CG TYR A 28 -13.332 -17.808 18.233 1.00 0.00 C ATOM 385 CD1 TYR A 28 -12.751 -18.340 19.371 1.00 0.00 C ATOM 386 CD2 TYR A 28 -14.333 -16.866 18.379 1.00 0.00 C ATOM 387 CE1 TYR A 28 -13.162 -17.938 20.623 1.00 0.00 C ATOM 388 CE2 TYR A 28 -14.744 -16.466 19.631 1.00 0.00 C ATOM 389 CZ TYR A 28 -14.161 -16.998 20.762 1.00 0.00 C ATOM 390 OH TYR A 28 -14.574 -16.596 22.015 1.00 0.00 O ATOM 0 H TYR A 28 -11.544 -16.097 16.670 1.00 0.00 H new ATOM 0 HA TYR A 28 -10.920 -18.869 17.477 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -13.312 -17.579 16.080 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -13.241 -19.246 16.616 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -11.968 -19.078 19.277 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -14.797 -16.439 17.502 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -12.699 -18.362 21.502 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -15.529 -15.730 19.728 1.00 0.00 H new ATOM 0 HH TYR A 28 -15.285 -15.928 21.926 1.00 0.00 H new ATOM 400 N GLY A 29 -11.342 -17.966 14.327 1.00 0.00 N ATOM 401 CA GLY A 29 -10.988 -18.325 12.925 1.00 0.00 C ATOM 402 C GLY A 29 -11.969 -17.785 11.879 1.00 0.00 C ATOM 403 O GLY A 29 -11.824 -18.080 10.709 1.00 0.00 O ATOM 0 H GLY A 29 -11.929 -17.137 14.423 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.991 -17.945 12.704 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.942 -19.411 12.839 1.00 0.00 H new ATOM 407 N GLU A 30 -12.936 -17.014 12.308 1.00 0.00 N ATOM 408 CA GLU A 30 -13.935 -16.448 11.345 1.00 0.00 C ATOM 409 C GLU A 30 -13.374 -15.220 10.598 1.00 0.00 C ATOM 410 O GLU A 30 -12.627 -14.483 11.221 1.00 0.00 O ATOM 411 CB GLU A 30 -15.193 -16.041 12.118 1.00 0.00 C ATOM 412 CG GLU A 30 -15.775 -17.264 12.876 1.00 0.00 C ATOM 413 CD GLU A 30 -16.161 -16.844 14.305 1.00 0.00 C ATOM 414 OE1 GLU A 30 -15.238 -16.508 15.031 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.347 -16.881 14.590 1.00 0.00 O ATOM 416 OXT GLU A 30 -13.726 -15.090 9.438 1.00 0.00 O ATOM 0 H GLU A 30 -13.079 -16.751 13.283 1.00 0.00 H new ATOM 0 HA GLU A 30 -14.168 -17.212 10.604 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.953 -15.246 12.825 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.938 -15.642 11.430 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -16.648 -17.650 12.350 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -15.041 -18.069 12.908 1.00 0.00 H new TER 423 GLU A 30