USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 337 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 17 LYS NZ :NH3+ 131:sc= 1.55 (180deg=-0.099) USER MOD Set 1.2: A 21 SER OG : rot 49:sc= -0.688! USER MOD Set 2.1: A 8 SER OG : rot 180:sc= 0.0126 USER MOD Set 2.2: A 12 LYS NZ :NH3+ -172:sc= -0.74 (180deg=-1.08) USER MOD Single : A 1 ASP N :NH3+ -119:sc= 0.1 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -77:sc= 1.29 USER MOD Single : A 18 SER OG : rot 180:sc= 0.00521 USER MOD Single : A 22 SER OG : rot 71:sc= 1.19 USER MOD Single : B 21 THR OG1 : rot 16:sc= 0.603 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.146 -8.414 -3.245 1.00 0.00 N ATOM 83 CA GLY B 6 0.093 -9.377 -3.496 1.00 0.00 C ATOM 84 C GLY B 6 -0.434 -9.992 -2.217 1.00 0.00 C ATOM 85 O GLY B 6 -0.583 -11.208 -2.123 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.725 -8.889 -4.027 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.471 -10.165 -4.148 1.00 0.00 H new ATOM 89 N VAL B 7 -0.720 -9.152 -1.227 1.00 0.00 N ATOM 90 CA VAL B 7 -1.237 -9.629 0.057 1.00 0.00 C ATOM 91 C VAL B 7 -2.316 -8.692 0.576 1.00 0.00 C ATOM 92 O VAL B 7 -2.721 -7.765 -0.117 1.00 0.00 O ATOM 93 CB VAL B 7 -0.129 -9.746 1.134 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.948 -10.739 0.720 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.480 -8.384 1.430 1.00 0.00 C ATOM 0 H VAL B 7 -0.604 -8.140 -1.286 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.648 -10.622 -0.126 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.593 -10.122 2.046 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.709 -10.796 1.498 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.501 -11.723 0.577 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.407 -10.410 -0.213 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.255 -8.489 2.189 1.00 0.00 H new ATOM 0 HG22 VAL B 7 0.917 -7.975 0.519 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.295 -7.710 1.795 1.00 0.00 H new ATOM 105 N ARG B 8 -2.764 -8.925 1.803 1.00 0.00 N ATOM 106 CA ARG B 8 -3.780 -8.091 2.417 1.00 0.00 C ATOM 107 C ARG B 8 -3.126 -6.954 3.187 1.00 0.00 C ATOM 108 O ARG B 8 -2.228 -7.171 3.999 1.00 0.00 O ATOM 109 CB ARG B 8 -4.663 -8.911 3.358 1.00 0.00 C ATOM 110 CG ARG B 8 -5.254 -10.151 2.708 1.00 0.00 C ATOM 111 CD ARG B 8 -6.161 -10.915 3.661 1.00 0.00 C ATOM 112 NE ARG B 8 -7.306 -10.115 4.098 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.291 -10.580 4.867 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.288 -11.849 5.265 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.280 -9.774 5.233 1.00 0.00 N ATOM 0 H ARG B 8 -2.435 -9.690 2.392 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.406 -7.679 1.626 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.075 -9.210 4.226 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.474 -8.281 3.724 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.820 -9.862 1.822 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.448 -10.804 2.372 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.519 -11.821 3.171 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.587 -11.230 4.532 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.353 -9.142 3.796 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.530 -12.470 4.982 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.043 -12.201 5.853 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.285 -8.801 4.926 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.035 -10.127 5.821 1.00 0.00 H new ATOM 129 N LEU B 9 -3.589 -5.756 2.918 1.00 0.00 N ATOM 130 CA LEU B 9 -3.075 -4.551 3.567 1.00 0.00 C ATOM 131 C LEU B 9 -4.204 -3.815 4.279 1.00 0.00 C ATOM 132 O LEU B 9 -5.111 -3.286 3.641 1.00 0.00 O ATOM 133 CB LEU B 9 -2.407 -3.624 2.539 1.00 0.00 C ATOM 134 CG LEU B 9 -1.031 -4.066 2.016 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.146 -4.556 3.151 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.168 -5.132 0.940 1.00 0.00 C ATOM 0 H LEU B 9 -4.333 -5.579 2.244 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.327 -4.849 4.302 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.079 -3.518 1.687 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.301 -2.636 2.987 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.554 -3.195 1.567 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.821 -4.862 2.752 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.003 -3.752 3.873 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.621 -5.405 3.642 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.178 -5.425 0.590 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.679 -6.002 1.353 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.746 -4.734 0.105 1.00 0.00 H new ATOM 148 N CYS B 10 -4.156 -3.797 5.602 1.00 0.00 N ATOM 149 CA CYS B 10 -5.191 -3.140 6.391 1.00 0.00 C ATOM 150 C CYS B 10 -4.680 -1.871 7.061 1.00 0.00 C ATOM 151 O CYS B 10 -3.729 -1.909 7.842 1.00 0.00 O ATOM 152 CB CYS B 10 -5.726 -4.091 7.462 1.00 0.00 C ATOM 153 SG CYS B 10 -6.613 -5.538 6.804 1.00 0.00 S ATOM 0 H CYS B 10 -3.414 -4.228 6.153 1.00 0.00 H new ATOM 0 HA CYS B 10 -5.990 -2.865 5.703 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -4.892 -4.437 8.073 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.395 -3.538 8.121 1.00 0.00 H new ATOM 158 N GLY B 11 -5.352 -0.761 6.775 1.00 0.00 N ATOM 159 CA GLY B 11 -5.015 0.524 7.368 1.00 0.00 C ATOM 160 C GLY B 11 -3.540 0.882 7.301 1.00 0.00 C ATOM 161 O GLY B 11 -3.026 1.257 6.250 1.00 0.00 O ATOM 0 H GLY B 11 -6.141 -0.728 6.129 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.588 1.303 6.865 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.328 0.521 8.412 1.00 0.00 H new ATOM 165 N ARG B 12 -2.869 0.779 8.444 1.00 0.00 N ATOM 166 CA ARG B 12 -1.450 1.105 8.555 1.00 0.00 C ATOM 167 C ARG B 12 -0.585 0.233 7.647 1.00 0.00 C ATOM 168 O ARG B 12 0.465 0.681 7.175 1.00 0.00 O ATOM 169 CB ARG B 12 -0.978 0.978 10.008 1.00 0.00 C ATOM 170 CG ARG B 12 -1.215 2.228 10.850 1.00 0.00 C ATOM 171 CD ARG B 12 -2.696 2.561 10.984 1.00 0.00 C ATOM 172 NE ARG B 12 -2.923 3.816 11.708 1.00 0.00 N ATOM 173 CZ ARG B 12 -2.729 3.982 13.021 1.00 0.00 C ATOM 174 NH1 ARG B 12 -2.350 2.957 13.781 1.00 0.00 N ATOM 175 NH2 ARG B 12 -2.930 5.173 13.575 1.00 0.00 N ATOM 0 H ARG B 12 -3.292 0.468 9.318 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.335 2.138 8.228 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.491 0.136 10.473 1.00 0.00 H new ATOM 0 HB3 ARG B 12 0.087 0.745 10.014 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -0.786 2.083 11.841 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -0.694 3.072 10.398 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -3.141 2.632 9.992 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -3.203 1.748 11.504 1.00 0.00 H new ATOM 0 HE ARG B 12 -3.252 4.619 11.172 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -2.206 2.038 13.363 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -2.204 3.091 14.782 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -3.232 5.959 12.999 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -2.783 5.301 14.576 1.00 0.00 H new ATOM 189 N GLU B 13 -1.027 -0.994 7.385 1.00 0.00 N ATOM 190 CA GLU B 13 -0.280 -1.889 6.521 1.00 0.00 C ATOM 191 C GLU B 13 -0.372 -1.375 5.104 1.00 0.00 C ATOM 192 O GLU B 13 0.580 -1.445 4.337 1.00 0.00 O ATOM 193 CB GLU B 13 -0.821 -3.319 6.610 1.00 0.00 C ATOM 194 CG GLU B 13 -0.908 -3.848 8.031 1.00 0.00 C ATOM 195 CD GLU B 13 0.407 -3.744 8.773 1.00 0.00 C ATOM 196 OE1 GLU B 13 1.346 -4.507 8.455 1.00 0.00 O ATOM 197 OE2 GLU B 13 0.515 -2.889 9.667 1.00 0.00 O ATOM 0 H GLU B 13 -1.892 -1.385 7.758 1.00 0.00 H new ATOM 0 HA GLU B 13 0.762 -1.915 6.840 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.812 -3.353 6.157 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.180 -3.978 6.024 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.673 -3.293 8.575 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.226 -4.890 8.008 1.00 0.00 H new ATOM 204 N PHE B 14 -1.535 -0.829 4.790 1.00 0.00 N ATOM 205 CA PHE B 14 -1.804 -0.259 3.485 1.00 0.00 C ATOM 206 C PHE B 14 -0.922 0.955 3.244 1.00 0.00 C ATOM 207 O PHE B 14 -0.265 1.063 2.216 1.00 0.00 O ATOM 208 CB PHE B 14 -3.267 0.155 3.411 1.00 0.00 C ATOM 209 CG PHE B 14 -3.633 0.819 2.113 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.485 0.150 0.911 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.106 2.121 2.099 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.804 0.766 -0.284 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.429 2.740 0.908 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.278 2.062 -0.284 1.00 0.00 C ATOM 0 H PHE B 14 -2.321 -0.770 5.437 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.589 -1.006 2.721 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.894 -0.726 3.550 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.487 0.835 4.234 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.116 -0.865 0.907 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.223 2.657 3.029 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.683 0.234 -1.216 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.800 3.754 0.909 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.531 2.545 -1.216 1.00 0.00 H new ATOM 224 N ILE B 15 -0.926 1.866 4.203 1.00 0.00 N ATOM 225 CA ILE B 15 -0.135 3.086 4.103 1.00 0.00 C ATOM 226 C ILE B 15 1.341 2.762 3.919 1.00 0.00 C ATOM 227 O ILE B 15 1.980 3.265 2.995 1.00 0.00 O ATOM 228 CB ILE B 15 -0.316 3.983 5.348 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.798 4.303 5.560 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.492 5.267 5.202 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.080 5.077 6.831 1.00 0.00 C ATOM 0 H ILE B 15 -1.469 1.785 5.063 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.494 3.630 3.229 1.00 0.00 H new ATOM 0 HB ILE B 15 0.051 3.444 6.221 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.162 4.877 4.708 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.362 3.371 5.581 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.353 5.887 6.088 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.548 5.022 5.093 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.153 5.812 4.321 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.150 5.266 6.912 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.748 4.496 7.692 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.545 6.026 6.805 1.00 0.00 H new ATOM 243 N ARG B 16 1.875 1.895 4.774 1.00 0.00 N ATOM 244 CA ARG B 16 3.271 1.501 4.656 1.00 0.00 C ATOM 245 C ARG B 16 3.496 0.770 3.339 1.00 0.00 C ATOM 246 O ARG B 16 4.562 0.878 2.741 1.00 0.00 O ATOM 247 CB ARG B 16 3.717 0.638 5.838 1.00 0.00 C ATOM 248 CG ARG B 16 4.159 1.444 7.057 1.00 0.00 C ATOM 249 CD ARG B 16 5.326 2.378 6.732 1.00 0.00 C ATOM 250 NE ARG B 16 4.889 3.760 6.507 1.00 0.00 N ATOM 251 CZ ARG B 16 5.694 4.751 6.093 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.971 4.517 5.811 1.00 0.00 N ATOM 253 NH2 ARG B 16 5.214 5.982 5.952 1.00 0.00 N ATOM 0 H ARG B 16 1.369 1.458 5.545 1.00 0.00 H new ATOM 0 HA ARG B 16 3.879 2.405 4.669 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.896 -0.019 6.126 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.540 -0.001 5.519 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.318 2.030 7.429 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.451 0.763 7.856 1.00 0.00 H new ATOM 0 HD2 ARG B 16 6.045 2.356 7.551 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.843 2.014 5.844 1.00 0.00 H new ATOM 0 HE ARG B 16 3.908 3.983 6.676 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.350 3.575 5.908 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.572 5.279 5.497 1.00 0.00 H new ATOM 0 HH21 ARG B 16 4.234 6.174 6.158 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.826 6.735 5.637 1.00 0.00 H new ATOM 267 N ALA B 17 2.471 0.054 2.887 1.00 0.00 N ATOM 268 CA ALA B 17 2.533 -0.670 1.624 1.00 0.00 C ATOM 269 C ALA B 17 2.706 0.301 0.475 1.00 0.00 C ATOM 270 O ALA B 17 3.537 0.085 -0.403 1.00 0.00 O ATOM 271 CB ALA B 17 1.278 -1.502 1.419 1.00 0.00 C ATOM 0 H ALA B 17 1.583 -0.040 3.381 1.00 0.00 H new ATOM 0 HA ALA B 17 3.391 -1.342 1.655 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.345 -2.034 0.470 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.181 -2.221 2.232 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.406 -0.848 1.407 1.00 0.00 H new ATOM 277 N VAL B 18 1.933 1.385 0.507 1.00 0.00 N ATOM 278 CA VAL B 18 2.019 2.417 -0.521 1.00 0.00 C ATOM 279 C VAL B 18 3.435 2.943 -0.556 1.00 0.00 C ATOM 280 O VAL B 18 4.078 3.001 -1.604 1.00 0.00 O ATOM 281 CB VAL B 18 1.067 3.597 -0.235 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.178 4.658 -1.320 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.370 3.118 -0.103 1.00 0.00 C ATOM 0 H VAL B 18 1.241 1.570 1.233 1.00 0.00 H new ATOM 0 HA VAL B 18 1.732 1.971 -1.473 1.00 0.00 H new ATOM 0 HB VAL B 18 1.365 4.044 0.713 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.498 5.480 -1.096 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.200 5.034 -1.358 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.916 4.222 -2.284 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.020 3.969 0.098 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.680 2.636 -1.030 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.442 2.404 0.718 1.00 0.00 H new ATOM 293 N ILE B 19 3.919 3.293 0.620 1.00 0.00 N ATOM 294 CA ILE B 19 5.267 3.792 0.776 1.00 0.00 C ATOM 295 C ILE B 19 6.260 2.809 0.184 1.00 0.00 C ATOM 296 O ILE B 19 7.117 3.178 -0.619 1.00 0.00 O ATOM 297 CB ILE B 19 5.607 3.991 2.265 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.533 4.832 2.958 1.00 0.00 C ATOM 299 CG2 ILE B 19 6.976 4.625 2.415 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.267 6.158 2.290 1.00 0.00 C ATOM 0 H ILE B 19 3.389 3.239 1.490 1.00 0.00 H new ATOM 0 HA ILE B 19 5.330 4.748 0.257 1.00 0.00 H new ATOM 0 HB ILE B 19 5.630 3.014 2.748 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.605 4.261 2.992 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.836 5.011 3.990 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.201 4.759 3.473 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.728 3.978 1.963 1.00 0.00 H new ATOM 0 HG23 ILE B 19 6.985 5.594 1.917 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.494 6.694 2.841 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.182 6.750 2.280 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.932 5.989 1.266 1.00 0.00 H new ATOM 312 N PHE B 20 6.116 1.559 0.599 1.00 0.00 N ATOM 313 CA PHE B 20 6.971 0.463 0.161 1.00 0.00 C ATOM 314 C PHE B 20 6.956 0.272 -1.350 1.00 0.00 C ATOM 315 O PHE B 20 8.008 0.095 -1.963 1.00 0.00 O ATOM 316 CB PHE B 20 6.546 -0.828 0.860 1.00 0.00 C ATOM 317 CG PHE B 20 7.336 -1.132 2.102 1.00 0.00 C ATOM 318 CD1 PHE B 20 7.924 -0.115 2.841 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.485 -2.439 2.533 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.646 -0.399 3.982 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.206 -2.729 3.674 1.00 0.00 C ATOM 322 CZ PHE B 20 8.789 -1.709 4.400 1.00 0.00 C ATOM 0 H PHE B 20 5.392 1.273 1.258 1.00 0.00 H new ATOM 0 HA PHE B 20 7.995 0.718 0.435 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.490 -0.759 1.120 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.649 -1.659 0.162 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.815 0.910 2.519 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.032 -3.241 1.970 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.099 0.401 4.548 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.314 -3.753 3.999 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.355 -1.934 5.292 1.00 0.00 H new ATOM 332 N THR B 21 5.777 0.295 -1.950 1.00 0.00 N ATOM 333 CA THR B 21 5.661 0.108 -3.385 1.00 0.00 C ATOM 334 C THR B 21 6.356 1.227 -4.154 1.00 0.00 C ATOM 335 O THR B 21 6.988 0.983 -5.185 1.00 0.00 O ATOM 336 CB THR B 21 4.195 -0.003 -3.831 1.00 0.00 C ATOM 337 OG1 THR B 21 3.391 0.999 -3.204 1.00 0.00 O ATOM 338 CG2 THR B 21 3.643 -1.380 -3.504 1.00 0.00 C ATOM 0 H THR B 21 4.891 0.441 -1.467 1.00 0.00 H new ATOM 0 HA THR B 21 6.160 -0.833 -3.616 1.00 0.00 H new ATOM 0 HB THR B 21 4.163 0.149 -4.910 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.969 1.698 -2.834 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.604 -1.441 -3.827 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.229 -2.139 -4.022 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.700 -1.549 -2.429 1.00 0.00 H new ATOM 346 N CYS B 22 6.234 2.446 -3.643 1.00 0.00 N ATOM 347 CA CYS B 22 6.853 3.609 -4.271 1.00 0.00 C ATOM 348 C CYS B 22 8.375 3.568 -4.108 1.00 0.00 C ATOM 349 O CYS B 22 9.109 4.069 -4.956 1.00 0.00 O ATOM 350 CB CYS B 22 6.311 4.905 -3.663 1.00 0.00 C ATOM 351 SG CYS B 22 4.494 5.014 -3.602 1.00 0.00 S ATOM 0 H CYS B 22 5.711 2.656 -2.793 1.00 0.00 H new ATOM 0 HA CYS B 22 6.608 3.583 -5.333 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.702 5.007 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.693 5.748 -4.239 1.00 0.00 H new ATOM 356 N GLY B 23 8.840 2.981 -3.008 1.00 0.00 N ATOM 357 CA GLY B 23 10.270 2.900 -2.757 1.00 0.00 C ATOM 358 C GLY B 23 10.591 2.443 -1.345 1.00 0.00 C ATOM 359 O GLY B 23 11.685 1.952 -1.074 1.00 0.00 O ATOM 0 H GLY B 23 8.254 2.561 -2.287 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.721 2.210 -3.470 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.721 3.877 -2.930 1.00 0.00 H new ATOM 363 N GLY B 24 9.638 2.622 -0.444 1.00 0.00 N ATOM 364 CA GLY B 24 9.820 2.237 0.944 1.00 0.00 C ATOM 365 C GLY B 24 10.533 3.302 1.742 1.00 0.00 C ATOM 366 O GLY B 24 9.986 3.835 2.701 1.00 0.00 O ATOM 0 H GLY B 24 8.728 3.033 -0.652 1.00 0.00 H new ATOM 0 HA2 GLY B 24 8.848 2.038 1.395 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.389 1.309 0.990 1.00 0.00 H new ATOM 370 N SER B 25 11.745 3.632 1.337 1.00 0.00 N ATOM 371 CA SER B 25 12.515 4.661 2.014 1.00 0.00 C ATOM 372 C SER B 25 12.277 6.010 1.343 1.00 0.00 C ATOM 373 O SER B 25 13.213 6.738 1.011 1.00 0.00 O ATOM 374 CB SER B 25 13.997 4.293 1.999 1.00 0.00 C ATOM 375 OG SER B 25 14.183 2.951 2.419 1.00 0.00 O ATOM 0 H SER B 25 12.219 3.203 0.542 1.00 0.00 H new ATOM 0 HA SER B 25 12.192 4.735 3.053 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.400 4.424 0.995 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.551 4.965 2.655 1.00 0.00 H new ATOM 0 HG SER B 25 15.138 2.732 2.402 1.00 0.00 H new ATOM 381 N ARG B 26 11.009 6.326 1.133 1.00 0.00 N ATOM 382 CA ARG B 26 10.628 7.571 0.489 1.00 0.00 C ATOM 383 C ARG B 26 9.911 8.488 1.461 1.00 0.00 C ATOM 384 O ARG B 26 10.072 9.710 1.420 1.00 0.00 O ATOM 385 CB ARG B 26 9.739 7.283 -0.722 1.00 0.00 C ATOM 386 CG ARG B 26 9.409 8.506 -1.576 1.00 0.00 C ATOM 387 CD ARG B 26 10.659 9.229 -2.067 1.00 0.00 C ATOM 388 NE ARG B 26 11.272 10.045 -1.016 1.00 0.00 N ATOM 389 CZ ARG B 26 12.408 10.726 -1.155 1.00 0.00 C ATOM 390 NH1 ARG B 26 13.067 10.704 -2.309 1.00 0.00 N ATOM 391 NH2 ARG B 26 12.882 11.429 -0.133 1.00 0.00 N ATOM 0 H ARG B 26 10.223 5.733 1.401 1.00 0.00 H new ATOM 0 HA ARG B 26 11.534 8.076 0.154 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.232 6.541 -1.350 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.807 6.837 -0.374 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.812 8.196 -2.434 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.798 9.197 -0.995 1.00 0.00 H new ATOM 0 HD2 ARG B 26 11.383 8.497 -2.426 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.401 9.864 -2.914 1.00 0.00 H new ATOM 0 HE ARG B 26 10.796 10.095 -0.115 1.00 0.00 H new ATOM 0 HH11 ARG B 26 12.703 10.164 -3.094 1.00 0.00 H new ATOM 0 HH12 ARG B 26 13.937 11.228 -2.410 1.00 0.00 H new ATOM 0 HH21 ARG B 26 12.376 11.445 0.753 1.00 0.00 H new ATOM 0 HH22 ARG B 26 13.752 11.952 -0.234 1.00 0.00 H new ATOM 405 N TRP B 27 9.112 7.877 2.304 1.00 0.00 N ATOM 406 CA TRP B 27 8.311 8.583 3.296 1.00 0.00 C ATOM 407 C TRP B 27 7.710 7.587 4.287 1.00 0.00 C ATOM 408 O TRP B 27 8.301 6.499 4.463 1.00 0.00 O ATOM 409 CB TRP B 27 7.190 9.412 2.623 1.00 0.00 C ATOM 410 CG TRP B 27 6.646 8.843 1.330 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.754 7.558 0.874 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.892 9.549 0.335 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.143 7.430 -0.346 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.596 8.634 -0.696 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.441 10.866 0.211 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.873 8.993 -1.829 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.721 11.221 -0.914 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.442 10.288 -1.920 1.00 0.00 C ATOM 419 OXT TRP B 27 6.652 7.885 4.877 1.00 0.00 O ATOM 0 H TRP B 27 8.993 6.864 2.327 1.00 0.00 H new ATOM 0 HA TRP B 27 8.963 9.273 3.832 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.366 9.517 3.329 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.571 10.414 2.427 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.251 6.757 1.401 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.103 6.576 -0.902 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.651 11.594 0.981 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.660 8.276 -2.608 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.367 12.236 -1.019 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.875 10.597 -2.786 1.00 0.00 H new ATOM 431 N ASP A 1 -12.278 9.293 -2.420 1.00 0.00 N ATOM 432 CA ASP A 1 -10.833 9.053 -2.212 1.00 0.00 C ATOM 433 C ASP A 1 -10.362 7.915 -3.098 1.00 0.00 C ATOM 434 O ASP A 1 -11.172 7.188 -3.670 1.00 0.00 O ATOM 435 CB ASP A 1 -10.589 8.699 -0.742 1.00 0.00 C ATOM 436 CG ASP A 1 -9.123 8.500 -0.409 1.00 0.00 C ATOM 437 OD1 ASP A 1 -8.266 9.060 -1.125 1.00 0.00 O ATOM 438 OD2 ASP A 1 -8.828 7.779 0.557 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.422 10.261 -2.772 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.646 8.613 -3.116 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.783 9.173 -1.519 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.276 9.953 -2.471 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.993 9.492 -0.113 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.137 7.788 -0.499 1.00 0.00 H new ATOM 445 N VAL A 2 -9.059 7.768 -3.176 1.00 0.00 N ATOM 446 CA VAL A 2 -8.431 6.719 -3.954 1.00 0.00 C ATOM 447 C VAL A 2 -7.827 5.682 -3.013 1.00 0.00 C ATOM 448 O VAL A 2 -7.937 4.476 -3.242 1.00 0.00 O ATOM 449 CB VAL A 2 -7.326 7.278 -4.880 1.00 0.00 C ATOM 450 CG1 VAL A 2 -6.729 6.174 -5.742 1.00 0.00 C ATOM 451 CG2 VAL A 2 -7.874 8.400 -5.750 1.00 0.00 C ATOM 0 H VAL A 2 -8.397 8.378 -2.697 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.196 6.261 -4.581 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.532 7.684 -4.253 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.954 6.593 -6.384 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.294 5.407 -5.101 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.511 5.731 -6.358 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.082 8.781 -6.395 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.690 8.019 -6.364 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.243 9.205 -5.115 1.00 0.00 H new ATOM 461 N LEU A 3 -7.198 6.165 -1.943 1.00 0.00 N ATOM 462 CA LEU A 3 -6.577 5.286 -0.959 1.00 0.00 C ATOM 463 C LEU A 3 -7.621 4.448 -0.252 1.00 0.00 C ATOM 464 O LEU A 3 -7.528 3.234 -0.262 1.00 0.00 O ATOM 465 CB LEU A 3 -5.757 6.075 0.071 1.00 0.00 C ATOM 466 CG LEU A 3 -4.398 6.588 -0.415 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.575 7.644 -1.490 1.00 0.00 C ATOM 468 CD2 LEU A 3 -3.593 7.139 0.750 1.00 0.00 C ATOM 0 H LEU A 3 -7.106 7.160 -1.737 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.898 4.628 -1.500 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.349 6.928 0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.595 5.440 0.942 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.850 5.752 -0.849 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.597 7.994 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.112 7.215 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.143 8.482 -1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.630 7.500 0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.138 7.962 1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.432 6.351 1.486 1.00 0.00 H new ATOM 480 N ALA A 4 -8.614 5.097 0.342 1.00 0.00 N ATOM 481 CA ALA A 4 -9.684 4.390 1.039 1.00 0.00 C ATOM 482 C ALA A 4 -10.317 3.351 0.121 1.00 0.00 C ATOM 483 O ALA A 4 -10.683 2.257 0.557 1.00 0.00 O ATOM 484 CB ALA A 4 -10.735 5.369 1.541 1.00 0.00 C ATOM 0 H ALA A 4 -8.702 6.113 0.356 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.256 3.878 1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.524 4.823 2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.273 6.077 2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.162 5.910 0.696 1.00 0.00 H new ATOM 490 N GLY A 5 -10.416 3.697 -1.159 1.00 0.00 N ATOM 491 CA GLY A 5 -10.974 2.790 -2.139 1.00 0.00 C ATOM 492 C GLY A 5 -10.141 1.532 -2.289 1.00 0.00 C ATOM 493 O GLY A 5 -10.667 0.419 -2.218 1.00 0.00 O ATOM 0 H GLY A 5 -10.117 4.597 -1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -11.989 2.520 -1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.044 3.295 -3.102 1.00 0.00 H new ATOM 497 N LEU A 6 -8.831 1.699 -2.472 1.00 0.00 N ATOM 498 CA LEU A 6 -7.942 0.552 -2.608 1.00 0.00 C ATOM 499 C LEU A 6 -7.778 -0.137 -1.259 1.00 0.00 C ATOM 500 O LEU A 6 -7.751 -1.360 -1.176 1.00 0.00 O ATOM 501 CB LEU A 6 -6.576 0.976 -3.155 1.00 0.00 C ATOM 502 CG LEU A 6 -5.617 -0.182 -3.458 1.00 0.00 C ATOM 503 CD1 LEU A 6 -6.179 -1.071 -4.556 1.00 0.00 C ATOM 504 CD2 LEU A 6 -4.246 0.344 -3.849 1.00 0.00 C ATOM 0 H LEU A 6 -8.369 2.607 -2.529 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.387 -0.146 -3.317 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.729 1.551 -4.068 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.102 1.642 -2.434 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.510 -0.780 -2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.484 -1.886 -4.756 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.137 -1.481 -4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.320 -0.484 -5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.581 -0.494 -4.060 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.336 0.968 -4.738 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.836 0.935 -3.030 1.00 0.00 H new ATOM 516 N SER A 7 -7.688 0.672 -0.211 1.00 0.00 N ATOM 517 CA SER A 7 -7.538 0.195 1.156 1.00 0.00 C ATOM 518 C SER A 7 -8.649 -0.793 1.504 1.00 0.00 C ATOM 519 O SER A 7 -8.399 -1.841 2.108 1.00 0.00 O ATOM 520 CB SER A 7 -7.552 1.393 2.118 1.00 0.00 C ATOM 521 OG SER A 7 -7.384 0.990 3.467 1.00 0.00 O ATOM 0 H SER A 7 -7.718 1.689 -0.288 1.00 0.00 H new ATOM 0 HA SER A 7 -6.586 -0.327 1.253 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.757 2.087 1.845 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.494 1.931 2.014 1.00 0.00 H new ATOM 0 HG SER A 7 -7.397 1.779 4.048 1.00 0.00 H new ATOM 527 N SER A 8 -9.875 -0.464 1.100 1.00 0.00 N ATOM 528 CA SER A 8 -11.018 -1.324 1.350 1.00 0.00 C ATOM 529 C SER A 8 -10.788 -2.698 0.732 1.00 0.00 C ATOM 530 O SER A 8 -11.053 -3.720 1.356 1.00 0.00 O ATOM 531 CB SER A 8 -12.297 -0.699 0.781 1.00 0.00 C ATOM 532 OG SER A 8 -13.431 -1.517 1.036 1.00 0.00 O ATOM 0 H SER A 8 -10.097 0.395 0.597 1.00 0.00 H new ATOM 0 HA SER A 8 -11.136 -1.436 2.428 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.450 0.286 1.222 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.186 -0.553 -0.293 1.00 0.00 H new ATOM 0 HG SER A 8 -14.231 -1.092 0.663 1.00 0.00 H new ATOM 538 N SER A 9 -10.285 -2.718 -0.494 1.00 0.00 N ATOM 539 CA SER A 9 -10.011 -3.966 -1.189 1.00 0.00 C ATOM 540 C SER A 9 -8.768 -4.640 -0.617 1.00 0.00 C ATOM 541 O SER A 9 -8.752 -5.851 -0.448 1.00 0.00 O ATOM 542 CB SER A 9 -9.846 -3.702 -2.684 1.00 0.00 C ATOM 543 OG SER A 9 -10.989 -3.035 -3.194 1.00 0.00 O ATOM 0 H SER A 9 -10.058 -1.880 -1.029 1.00 0.00 H new ATOM 0 HA SER A 9 -10.854 -4.642 -1.044 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.956 -3.097 -2.858 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.700 -4.644 -3.213 1.00 0.00 H new ATOM 0 HG SER A 9 -10.871 -2.870 -4.153 1.00 0.00 H new ATOM 549 N CYS A 10 -7.743 -3.850 -0.317 1.00 0.00 N ATOM 550 CA CYS A 10 -6.495 -4.371 0.239 1.00 0.00 C ATOM 551 C CYS A 10 -6.730 -5.124 1.544 1.00 0.00 C ATOM 552 O CYS A 10 -6.174 -6.197 1.760 1.00 0.00 O ATOM 553 CB CYS A 10 -5.497 -3.237 0.485 1.00 0.00 C ATOM 554 SG CYS A 10 -4.739 -2.555 -1.021 1.00 0.00 S ATOM 0 H CYS A 10 -7.751 -2.839 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.085 -5.066 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.005 -2.432 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.706 -3.602 1.140 1.00 0.00 H new ATOM 559 N CYS A 11 -7.534 -4.555 2.423 1.00 0.00 N ATOM 560 CA CYS A 11 -7.805 -5.189 3.703 1.00 0.00 C ATOM 561 C CYS A 11 -8.819 -6.317 3.550 1.00 0.00 C ATOM 562 O CYS A 11 -8.692 -7.371 4.170 1.00 0.00 O ATOM 563 CB CYS A 11 -8.304 -4.156 4.714 1.00 0.00 C ATOM 564 SG CYS A 11 -8.464 -4.808 6.407 1.00 0.00 S ATOM 0 H CYS A 11 -8.008 -3.663 2.278 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.874 -5.619 4.073 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.618 -3.309 4.724 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.273 -3.778 4.386 1.00 0.00 H new ATOM 569 N LYS A 12 -9.833 -6.082 2.728 1.00 0.00 N ATOM 570 CA LYS A 12 -10.889 -7.060 2.493 1.00 0.00 C ATOM 571 C LYS A 12 -10.369 -8.291 1.768 1.00 0.00 C ATOM 572 O LYS A 12 -10.629 -9.420 2.178 1.00 0.00 O ATOM 573 CB LYS A 12 -11.995 -6.415 1.665 1.00 0.00 C ATOM 574 CG LYS A 12 -13.276 -7.222 1.566 1.00 0.00 C ATOM 575 CD LYS A 12 -14.469 -6.353 1.168 1.00 0.00 C ATOM 576 CE LYS A 12 -14.261 -5.638 -0.167 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.494 -4.364 -0.027 1.00 0.00 N ATOM 0 H LYS A 12 -9.947 -5.213 2.207 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.273 -7.380 3.461 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.229 -5.441 2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.617 -6.236 0.658 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.147 -8.019 0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.479 -7.700 2.524 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.362 -6.975 1.107 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.650 -5.613 1.947 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.732 -6.302 -0.851 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.232 -5.425 -0.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.498 -3.855 -0.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.935 -3.772 0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.513 -4.577 0.245 1.00 0.00 H new ATOM 591 N TRP A 13 -9.654 -8.064 0.681 1.00 0.00 N ATOM 592 CA TRP A 13 -9.123 -9.151 -0.116 1.00 0.00 C ATOM 593 C TRP A 13 -7.599 -9.097 -0.178 1.00 0.00 C ATOM 594 O TRP A 13 -6.914 -10.067 0.142 1.00 0.00 O ATOM 595 CB TRP A 13 -9.690 -9.073 -1.538 1.00 0.00 C ATOM 596 CG TRP A 13 -11.185 -9.148 -1.607 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.994 -10.054 -0.983 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.050 -8.284 -2.353 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.309 -9.802 -1.294 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.368 -8.723 -2.135 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.836 -7.180 -3.184 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.468 -8.099 -2.718 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -12.928 -6.561 -3.763 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.229 -7.021 -3.529 1.00 0.00 C ATOM 0 H TRP A 13 -9.428 -7.133 0.330 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.417 -10.090 0.353 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.362 -8.140 -1.997 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.269 -9.885 -2.130 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.651 -10.851 -0.340 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.111 -10.333 -0.954 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.836 -6.818 -3.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.473 -8.452 -2.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.775 -5.708 -4.407 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.061 -6.516 -3.997 1.00 0.00 H new ATOM 615 N GLY A 14 -7.088 -7.953 -0.602 1.00 0.00 N ATOM 616 CA GLY A 14 -5.666 -7.750 -0.726 1.00 0.00 C ATOM 617 C GLY A 14 -5.348 -6.904 -1.940 1.00 0.00 C ATOM 618 O GLY A 14 -6.259 -6.356 -2.563 1.00 0.00 O ATOM 0 H GLY A 14 -7.651 -7.145 -0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.284 -7.264 0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.162 -8.713 -0.806 1.00 0.00 H new ATOM 622 N CYS A 15 -4.072 -6.790 -2.275 1.00 0.00 N ATOM 623 CA CYS A 15 -3.651 -6.000 -3.422 1.00 0.00 C ATOM 624 C CYS A 15 -2.199 -6.290 -3.794 1.00 0.00 C ATOM 625 O CYS A 15 -1.380 -6.665 -2.941 1.00 0.00 O ATOM 626 CB CYS A 15 -3.858 -4.503 -3.161 1.00 0.00 C ATOM 627 SG CYS A 15 -3.332 -3.933 -1.514 1.00 0.00 S ATOM 0 H CYS A 15 -3.308 -7.236 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.275 -6.288 -4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.312 -3.938 -3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.915 -4.269 -3.290 1.00 0.00 H new ATOM 632 N SER A 16 -1.900 -6.131 -5.078 1.00 0.00 N ATOM 633 CA SER A 16 -0.571 -6.372 -5.615 1.00 0.00 C ATOM 634 C SER A 16 0.238 -5.091 -5.635 1.00 0.00 C ATOM 635 O SER A 16 -0.313 -3.994 -5.502 1.00 0.00 O ATOM 636 CB SER A 16 -0.672 -6.947 -7.028 1.00 0.00 C ATOM 637 OG SER A 16 -1.402 -6.082 -7.881 1.00 0.00 O ATOM 0 H SER A 16 -2.578 -5.830 -5.778 1.00 0.00 H new ATOM 0 HA SER A 16 -0.065 -7.092 -4.971 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.328 -7.103 -7.433 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.157 -7.922 -6.993 1.00 0.00 H new ATOM 0 HG SER A 16 -2.360 -6.167 -7.691 1.00 0.00 H new ATOM 643 N LYS A 17 1.546 -5.231 -5.816 1.00 0.00 N ATOM 644 CA LYS A 17 2.431 -4.078 -5.863 1.00 0.00 C ATOM 645 C LYS A 17 1.988 -3.119 -6.943 1.00 0.00 C ATOM 646 O LYS A 17 2.034 -1.917 -6.760 1.00 0.00 O ATOM 647 CB LYS A 17 3.874 -4.486 -6.155 1.00 0.00 C ATOM 648 CG LYS A 17 4.850 -3.317 -6.055 1.00 0.00 C ATOM 649 CD LYS A 17 6.130 -3.558 -6.835 1.00 0.00 C ATOM 650 CE LYS A 17 7.145 -2.442 -6.603 1.00 0.00 C ATOM 651 NZ LYS A 17 6.617 -1.099 -6.986 1.00 0.00 N ATOM 0 H LYS A 17 2.014 -6.130 -5.932 1.00 0.00 H new ATOM 0 HA LYS A 17 2.383 -3.602 -4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.175 -5.266 -5.455 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.930 -4.916 -7.155 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.368 -2.413 -6.426 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.095 -3.141 -5.007 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.564 -4.513 -6.538 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.902 -3.628 -7.898 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.432 -2.429 -5.552 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.047 -2.651 -7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.792 -0.424 -6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.096 -0.771 -7.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.594 -1.165 -7.162 1.00 0.00 H new ATOM 665 N SER A 18 1.578 -3.668 -8.067 1.00 0.00 N ATOM 666 CA SER A 18 1.140 -2.865 -9.202 1.00 0.00 C ATOM 667 C SER A 18 -0.011 -1.937 -8.817 1.00 0.00 C ATOM 668 O SER A 18 0.021 -0.734 -9.104 1.00 0.00 O ATOM 669 CB SER A 18 0.720 -3.791 -10.341 1.00 0.00 C ATOM 670 OG SER A 18 1.707 -4.786 -10.566 1.00 0.00 O ATOM 0 H SER A 18 1.537 -4.675 -8.225 1.00 0.00 H new ATOM 0 HA SER A 18 1.970 -2.238 -9.527 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.232 -4.264 -10.100 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.567 -3.211 -11.251 1.00 0.00 H new ATOM 0 HG SER A 18 1.421 -5.371 -11.298 1.00 0.00 H new ATOM 676 N GLU A 19 -1.009 -2.496 -8.150 1.00 0.00 N ATOM 677 CA GLU A 19 -2.167 -1.733 -7.714 1.00 0.00 C ATOM 678 C GLU A 19 -1.765 -0.663 -6.714 1.00 0.00 C ATOM 679 O GLU A 19 -2.183 0.486 -6.822 1.00 0.00 O ATOM 680 CB GLU A 19 -3.206 -2.671 -7.103 1.00 0.00 C ATOM 681 CG GLU A 19 -3.824 -3.622 -8.113 1.00 0.00 C ATOM 682 CD GLU A 19 -4.493 -4.808 -7.456 1.00 0.00 C ATOM 683 OE1 GLU A 19 -3.772 -5.613 -6.826 1.00 0.00 O ATOM 684 OE2 GLU A 19 -5.726 -4.933 -7.562 1.00 0.00 O ATOM 0 H GLU A 19 -1.039 -3.484 -7.897 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.603 -1.236 -8.581 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.739 -3.251 -6.307 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.996 -2.077 -6.643 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.556 -3.083 -8.714 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.051 -3.976 -8.794 1.00 0.00 H new ATOM 691 N ILE A 20 -0.952 -1.048 -5.745 1.00 0.00 N ATOM 692 CA ILE A 20 -0.499 -0.115 -4.721 1.00 0.00 C ATOM 693 C ILE A 20 0.423 0.958 -5.305 1.00 0.00 C ATOM 694 O ILE A 20 0.339 2.126 -4.935 1.00 0.00 O ATOM 695 CB ILE A 20 0.225 -0.860 -3.585 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.614 -2.050 -3.115 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.484 0.086 -2.424 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.058 -2.886 -2.049 1.00 0.00 C ATOM 0 H ILE A 20 -0.592 -1.997 -5.644 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.385 0.377 -4.319 1.00 0.00 H new ATOM 0 HB ILE A 20 1.179 -1.230 -3.960 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.565 -1.683 -2.730 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.841 -2.684 -3.972 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.996 -0.450 -1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.106 0.915 -2.762 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.464 0.473 -2.051 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.597 -3.710 -1.766 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.996 -3.284 -2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.260 -2.267 -1.175 1.00 0.00 H new ATOM 710 N SER A 21 1.293 0.556 -6.227 1.00 0.00 N ATOM 711 CA SER A 21 2.222 1.486 -6.863 1.00 0.00 C ATOM 712 C SER A 21 1.473 2.524 -7.690 1.00 0.00 C ATOM 713 O SER A 21 1.973 3.621 -7.924 1.00 0.00 O ATOM 714 CB SER A 21 3.230 0.743 -7.749 1.00 0.00 C ATOM 715 OG SER A 21 3.958 -0.223 -7.003 1.00 0.00 O ATOM 0 H SER A 21 1.374 -0.408 -6.551 1.00 0.00 H new ATOM 0 HA SER A 21 2.768 1.996 -6.069 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.705 0.253 -8.569 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.921 1.458 -8.195 1.00 0.00 H new ATOM 0 HG SER A 21 3.335 -0.771 -6.481 1.00 0.00 H new ATOM 721 N SER A 22 0.265 2.174 -8.124 1.00 0.00 N ATOM 722 CA SER A 22 -0.553 3.086 -8.915 1.00 0.00 C ATOM 723 C SER A 22 -1.013 4.284 -8.077 1.00 0.00 C ATOM 724 O SER A 22 -1.620 5.219 -8.597 1.00 0.00 O ATOM 725 CB SER A 22 -1.762 2.348 -9.492 1.00 0.00 C ATOM 726 OG SER A 22 -1.355 1.261 -10.311 1.00 0.00 O ATOM 0 H SER A 22 -0.167 1.268 -7.942 1.00 0.00 H new ATOM 0 HA SER A 22 0.058 3.462 -9.736 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.389 1.980 -8.680 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.369 3.040 -10.076 1.00 0.00 H new ATOM 0 HG SER A 22 -0.982 0.550 -9.749 1.00 0.00 H new ATOM 732 N LEU A 23 -0.714 4.245 -6.784 1.00 0.00 N ATOM 733 CA LEU A 23 -1.086 5.323 -5.875 1.00 0.00 C ATOM 734 C LEU A 23 0.137 6.135 -5.459 1.00 0.00 C ATOM 735 O LEU A 23 0.101 6.854 -4.459 1.00 0.00 O ATOM 736 CB LEU A 23 -1.777 4.762 -4.627 1.00 0.00 C ATOM 737 CG LEU A 23 -3.269 4.432 -4.777 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.487 3.274 -5.737 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.879 4.120 -3.420 1.00 0.00 C ATOM 0 H LEU A 23 -0.213 3.475 -6.340 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.778 5.978 -6.405 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.253 3.856 -4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.664 5.483 -3.818 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.766 5.308 -5.195 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.554 3.066 -5.820 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.090 3.535 -6.718 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.973 2.389 -5.362 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.937 3.888 -3.541 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.368 3.264 -2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.770 4.984 -2.765 1.00 0.00 H new ATOM 751 N CYS A 24 1.209 6.027 -6.231 1.00 0.00 N ATOM 752 CA CYS A 24 2.435 6.766 -5.947 1.00 0.00 C ATOM 753 C CYS A 24 2.432 8.104 -6.677 1.00 0.00 C ATOM 754 O CYS A 24 3.193 9.006 -6.266 1.00 0.00 O ATOM 755 CB CYS A 24 3.668 5.958 -6.356 1.00 0.00 C ATOM 756 SG CYS A 24 3.887 4.397 -5.436 1.00 0.00 S ATOM 757 OXT CYS A 24 1.676 8.234 -7.664 1.00 0.00 O ATOM 0 H CYS A 24 1.256 5.435 -7.060 1.00 0.00 H new ATOM 0 HA CYS A 24 2.476 6.945 -4.873 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.602 5.732 -7.420 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.555 6.576 -6.215 1.00 0.00 H new