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 21 SER OG : rot -91:sc= -2.6! USER MOD Set 1.2: B 21 THR OG1 : rot -78:sc= 0.972 USER MOD Single : A 1 ASP N :NH3+ -140:sc= 0.498 (180deg=-1.24!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 78:sc= 1.18 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 141:sc= -0.946 (180deg=-1.39) USER MOD Single : A 16 SER OG : rot 80:sc= 0.334 USER MOD Single : A 17 LYS NZ :NH3+ 139:sc= 0.933 (180deg=-0.304) USER MOD Single : A 18 SER OG : rot 117:sc= 1.38 USER MOD Single : A 22 SER OG : rot 65:sc= 1.29 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.047 -8.198 -3.327 1.00 0.00 N ATOM 83 CA GLY B 6 -0.047 -9.130 -3.522 1.00 0.00 C ATOM 84 C GLY B 6 -0.496 -9.747 -2.216 1.00 0.00 C ATOM 85 O GLY B 6 -0.601 -10.971 -2.101 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.886 -8.614 -3.988 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.264 -9.917 -4.209 1.00 0.00 H new ATOM 89 N VAL B 7 -0.754 -8.898 -1.227 1.00 0.00 N ATOM 90 CA VAL B 7 -1.193 -9.356 0.090 1.00 0.00 C ATOM 91 C VAL B 7 -2.275 -8.435 0.631 1.00 0.00 C ATOM 92 O VAL B 7 -2.647 -7.463 -0.023 1.00 0.00 O ATOM 93 CB VAL B 7 -0.034 -9.408 1.115 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.987 -10.470 0.741 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.634 -8.047 1.246 1.00 0.00 C ATOM 0 H VAL B 7 -0.667 -7.885 -1.311 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.578 -10.367 -0.044 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.460 -9.678 2.082 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.788 -10.481 1.480 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.503 -11.447 0.715 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.403 -10.245 -0.241 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.445 -8.108 1.972 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.034 -7.744 0.279 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.099 -7.313 1.582 1.00 0.00 H new ATOM 105 N ARG B 8 -2.767 -8.733 1.825 1.00 0.00 N ATOM 106 CA ARG B 8 -3.792 -7.919 2.449 1.00 0.00 C ATOM 107 C ARG B 8 -3.152 -6.774 3.214 1.00 0.00 C ATOM 108 O ARG B 8 -2.266 -6.978 4.041 1.00 0.00 O ATOM 109 CB ARG B 8 -4.649 -8.751 3.401 1.00 0.00 C ATOM 110 CG ARG B 8 -5.244 -9.994 2.759 1.00 0.00 C ATOM 111 CD ARG B 8 -6.140 -10.750 3.725 1.00 0.00 C ATOM 112 NE ARG B 8 -7.248 -9.926 4.211 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.208 -10.366 5.023 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.222 -11.634 5.423 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.158 -9.532 5.430 1.00 0.00 N ATOM 0 H ARG B 8 -2.470 -9.536 2.380 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.433 -7.521 1.662 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.042 -9.049 4.256 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.457 -8.129 3.786 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.818 -9.709 1.877 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.441 -10.648 2.419 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.538 -11.636 3.231 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.548 -11.096 4.572 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.288 -8.953 3.909 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.495 -12.276 5.108 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.960 -11.964 6.045 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.150 -8.560 5.121 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.896 -9.863 6.052 1.00 0.00 H new ATOM 129 N LEU B 9 -3.615 -5.580 2.929 1.00 0.00 N ATOM 130 CA LEU B 9 -3.111 -4.369 3.581 1.00 0.00 C ATOM 131 C LEU B 9 -4.248 -3.623 4.268 1.00 0.00 C ATOM 132 O LEU B 9 -5.184 -3.168 3.614 1.00 0.00 O ATOM 133 CB LEU B 9 -2.436 -3.434 2.567 1.00 0.00 C ATOM 134 CG LEU B 9 -1.087 -3.896 1.997 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.220 -4.525 3.078 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.285 -4.852 0.832 1.00 0.00 C ATOM 0 H LEU B 9 -4.350 -5.408 2.242 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.374 -4.677 4.322 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.123 -3.281 1.735 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.291 -2.464 3.042 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.565 -3.015 1.623 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.729 -4.842 2.645 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.033 -3.795 3.865 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.734 -5.389 3.499 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.314 -5.163 0.448 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.839 -5.728 1.170 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.844 -4.352 0.042 1.00 0.00 H new ATOM 148 N CYS B 10 -4.169 -3.501 5.584 1.00 0.00 N ATOM 149 CA CYS B 10 -5.205 -2.815 6.344 1.00 0.00 C ATOM 150 C CYS B 10 -4.675 -1.552 7.017 1.00 0.00 C ATOM 151 O CYS B 10 -3.764 -1.612 7.842 1.00 0.00 O ATOM 152 CB CYS B 10 -5.782 -3.748 7.410 1.00 0.00 C ATOM 153 SG CYS B 10 -6.555 -5.258 6.744 1.00 0.00 S ATOM 0 H CYS B 10 -3.401 -3.866 6.147 1.00 0.00 H new ATOM 0 HA CYS B 10 -5.984 -2.525 5.639 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -4.985 -4.034 8.096 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.523 -3.201 7.993 1.00 0.00 H new ATOM 158 N GLY B 11 -5.279 -0.419 6.678 1.00 0.00 N ATOM 159 CA GLY B 11 -4.900 0.858 7.269 1.00 0.00 C ATOM 160 C GLY B 11 -3.419 1.179 7.166 1.00 0.00 C ATOM 161 O GLY B 11 -2.913 1.504 6.092 1.00 0.00 O ATOM 0 H GLY B 11 -6.035 -0.359 5.996 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.467 1.652 6.783 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.188 0.858 8.320 1.00 0.00 H new ATOM 165 N ARG B 12 -2.731 1.102 8.301 1.00 0.00 N ATOM 166 CA ARG B 12 -1.304 1.398 8.368 1.00 0.00 C ATOM 167 C ARG B 12 -0.484 0.488 7.458 1.00 0.00 C ATOM 168 O ARG B 12 0.556 0.904 6.939 1.00 0.00 O ATOM 169 CB ARG B 12 -0.795 1.313 9.813 1.00 0.00 C ATOM 170 CG ARG B 12 -1.150 0.020 10.538 1.00 0.00 C ATOM 171 CD ARG B 12 -0.610 0.029 11.965 1.00 0.00 C ATOM 172 NE ARG B 12 -1.097 -1.100 12.767 1.00 0.00 N ATOM 173 CZ ARG B 12 -0.715 -2.370 12.600 1.00 0.00 C ATOM 174 NH1 ARG B 12 0.176 -2.688 11.674 1.00 0.00 N ATOM 175 NH2 ARG B 12 -1.225 -3.327 13.368 1.00 0.00 N ATOM 0 H ARG B 12 -3.144 0.835 9.195 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.174 2.419 8.010 1.00 0.00 H new ATOM 0 HB2 ARG B 12 0.289 1.426 9.809 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.201 2.153 10.377 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -2.233 -0.106 10.556 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -0.739 -0.831 9.995 1.00 0.00 H new ATOM 0 HD2 ARG B 12 0.479 0.004 11.936 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -0.895 0.963 12.450 1.00 0.00 H new ATOM 0 HE ARG B 12 -1.774 -0.901 13.503 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.577 -1.961 11.081 1.00 0.00 H new ATOM 0 HH12 ARG B 12 0.462 -3.660 11.554 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -1.910 -3.093 14.087 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -0.932 -4.295 13.238 1.00 0.00 H new ATOM 189 N GLU B 13 -0.954 -0.739 7.246 1.00 0.00 N ATOM 190 CA GLU B 13 -0.250 -1.678 6.387 1.00 0.00 C ATOM 191 C GLU B 13 -0.368 -1.203 4.955 1.00 0.00 C ATOM 192 O GLU B 13 0.563 -1.306 4.167 1.00 0.00 O ATOM 193 CB GLU B 13 -0.828 -3.088 6.526 1.00 0.00 C ATOM 194 CG GLU B 13 -1.140 -3.495 7.960 1.00 0.00 C ATOM 195 CD GLU B 13 0.061 -3.430 8.886 1.00 0.00 C ATOM 196 OE1 GLU B 13 0.641 -2.331 9.047 1.00 0.00 O ATOM 197 OE2 GLU B 13 0.398 -4.464 9.499 1.00 0.00 O ATOM 0 H GLU B 13 -1.815 -1.102 7.656 1.00 0.00 H new ATOM 0 HA GLU B 13 0.798 -1.720 6.682 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.741 -3.154 5.934 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.121 -3.802 6.103 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.924 -2.847 8.350 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.535 -4.511 7.963 1.00 0.00 H new ATOM 204 N PHE B 14 -1.533 -0.653 4.654 1.00 0.00 N ATOM 205 CA PHE B 14 -1.834 -0.115 3.341 1.00 0.00 C ATOM 206 C PHE B 14 -0.888 1.026 3.012 1.00 0.00 C ATOM 207 O PHE B 14 -0.237 1.024 1.972 1.00 0.00 O ATOM 208 CB PHE B 14 -3.279 0.378 3.339 1.00 0.00 C ATOM 209 CG PHE B 14 -3.730 0.990 2.043 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.667 0.274 0.860 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.226 2.284 2.016 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.090 0.838 -0.327 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.652 2.851 0.832 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.583 2.128 -0.341 1.00 0.00 C ATOM 0 H PHE B 14 -2.301 -0.568 5.320 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.707 -0.889 2.585 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.935 -0.459 3.578 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.399 1.114 4.134 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.283 -0.736 0.866 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.280 2.855 2.931 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -4.035 0.271 -1.244 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -5.039 3.859 0.824 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.914 2.570 -1.269 1.00 0.00 H new ATOM 224 N ILE B 15 -0.815 1.992 3.914 1.00 0.00 N ATOM 225 CA ILE B 15 0.052 3.148 3.727 1.00 0.00 C ATOM 226 C ILE B 15 1.515 2.732 3.612 1.00 0.00 C ATOM 227 O ILE B 15 2.210 3.144 2.681 1.00 0.00 O ATOM 228 CB ILE B 15 -0.107 4.163 4.879 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.574 4.575 5.021 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.773 5.386 4.642 1.00 0.00 C ATOM 231 CD1 ILE B 15 -1.843 5.481 6.206 1.00 0.00 C ATOM 0 H ILE B 15 -1.346 2.000 4.785 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.252 3.624 2.795 1.00 0.00 H new ATOM 0 HB ILE B 15 0.213 3.689 5.807 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -1.889 5.082 4.109 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.186 3.678 5.115 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.647 6.090 5.465 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.817 5.078 4.585 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.485 5.866 3.707 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -2.904 5.730 6.240 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.560 4.970 7.126 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.259 6.396 6.105 1.00 0.00 H new ATOM 243 N ARG B 16 1.978 1.903 4.540 1.00 0.00 N ATOM 244 CA ARG B 16 3.360 1.440 4.503 1.00 0.00 C ATOM 245 C ARG B 16 3.623 0.649 3.228 1.00 0.00 C ATOM 246 O ARG B 16 4.715 0.718 2.670 1.00 0.00 O ATOM 247 CB ARG B 16 3.708 0.610 5.738 1.00 0.00 C ATOM 248 CG ARG B 16 4.055 1.447 6.966 1.00 0.00 C ATOM 249 CD ARG B 16 5.199 2.422 6.687 1.00 0.00 C ATOM 250 NE ARG B 16 4.717 3.755 6.309 1.00 0.00 N ATOM 251 CZ ARG B 16 5.501 4.749 5.865 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.803 4.558 5.683 1.00 0.00 N ATOM 253 NH2 ARG B 16 4.975 5.938 5.595 1.00 0.00 N ATOM 0 H ARG B 16 1.426 1.541 5.318 1.00 0.00 H new ATOM 0 HA ARG B 16 4.006 2.318 4.507 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.865 -0.038 5.978 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.551 -0.039 5.502 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.174 2.003 7.287 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.333 0.787 7.788 1.00 0.00 H new ATOM 0 HD2 ARG B 16 5.828 2.504 7.574 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.825 2.025 5.888 1.00 0.00 H new ATOM 0 HE ARG B 16 3.717 3.939 6.389 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.217 3.647 5.881 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.388 5.322 5.345 1.00 0.00 H new ATOM 0 HH21 ARG B 16 3.976 6.095 5.725 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.570 6.694 5.257 1.00 0.00 H new ATOM 267 N ALA B 17 2.614 -0.080 2.762 1.00 0.00 N ATOM 268 CA ALA B 17 2.736 -0.861 1.536 1.00 0.00 C ATOM 269 C ALA B 17 2.955 0.057 0.347 1.00 0.00 C ATOM 270 O ALA B 17 3.767 -0.234 -0.527 1.00 0.00 O ATOM 271 CB ALA B 17 1.507 -1.723 1.311 1.00 0.00 C ATOM 0 H ALA B 17 1.702 -0.146 3.215 1.00 0.00 H new ATOM 0 HA ALA B 17 3.598 -1.520 1.641 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.626 -2.294 0.390 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.385 -2.409 2.150 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.626 -1.086 1.232 1.00 0.00 H new ATOM 277 N VAL B 18 2.237 1.175 0.334 1.00 0.00 N ATOM 278 CA VAL B 18 2.365 2.159 -0.738 1.00 0.00 C ATOM 279 C VAL B 18 3.791 2.647 -0.782 1.00 0.00 C ATOM 280 O VAL B 18 4.442 2.669 -1.827 1.00 0.00 O ATOM 281 CB VAL B 18 1.444 3.375 -0.512 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.575 4.378 -1.648 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.004 2.942 -0.354 1.00 0.00 C ATOM 0 H VAL B 18 1.559 1.424 1.054 1.00 0.00 H new ATOM 0 HA VAL B 18 2.079 1.677 -1.673 1.00 0.00 H new ATOM 0 HB VAL B 18 1.759 3.860 0.412 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.915 5.225 -1.463 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.606 4.727 -1.708 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.298 3.901 -2.588 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.631 3.819 -0.196 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.329 2.422 -1.255 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.093 2.274 0.503 1.00 0.00 H new ATOM 293 N ILE B 19 4.272 3.015 0.384 1.00 0.00 N ATOM 294 CA ILE B 19 5.622 3.494 0.524 1.00 0.00 C ATOM 295 C ILE B 19 6.606 2.437 0.059 1.00 0.00 C ATOM 296 O ILE B 19 7.468 2.706 -0.770 1.00 0.00 O ATOM 297 CB ILE B 19 5.939 3.845 1.988 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.814 4.687 2.595 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.267 4.573 2.080 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.460 5.910 1.789 1.00 0.00 C ATOM 0 H ILE B 19 3.740 2.990 1.254 1.00 0.00 H new ATOM 0 HA ILE B 19 5.715 4.391 -0.089 1.00 0.00 H new ATOM 0 HB ILE B 19 6.015 2.919 2.559 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.925 4.065 2.701 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.107 4.998 3.598 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.478 4.815 3.122 1.00 0.00 H new ATOM 0 HG22 ILE B 19 8.059 3.935 1.688 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.219 5.492 1.497 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.655 6.452 2.285 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.334 6.555 1.704 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.134 5.608 0.794 1.00 0.00 H new ATOM 312 N PHE B 20 6.457 1.240 0.614 1.00 0.00 N ATOM 313 CA PHE B 20 7.328 0.104 0.306 1.00 0.00 C ATOM 314 C PHE B 20 7.350 -0.255 -1.175 1.00 0.00 C ATOM 315 O PHE B 20 8.414 -0.500 -1.740 1.00 0.00 O ATOM 316 CB PHE B 20 6.904 -1.115 1.123 1.00 0.00 C ATOM 317 CG PHE B 20 7.808 -1.408 2.288 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.350 -0.381 3.048 1.00 0.00 C ATOM 319 CD2 PHE B 20 8.112 -2.716 2.621 1.00 0.00 C ATOM 320 CE1 PHE B 20 9.179 -0.658 4.118 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.940 -2.999 3.690 1.00 0.00 C ATOM 322 CZ PHE B 20 9.474 -1.968 4.439 1.00 0.00 C ATOM 0 H PHE B 20 5.727 1.026 1.293 1.00 0.00 H new ATOM 0 HA PHE B 20 8.340 0.408 0.573 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.890 -0.959 1.492 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.875 -1.987 0.469 1.00 0.00 H new ATOM 0 HD1 PHE B 20 8.121 0.645 2.801 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.697 -3.525 2.038 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.596 0.149 4.702 1.00 0.00 H new ATOM 0 HE2 PHE B 20 9.170 -4.024 3.940 1.00 0.00 H new ATOM 0 HZ PHE B 20 10.122 -2.187 5.275 1.00 0.00 H new ATOM 332 N THR B 21 6.184 -0.300 -1.798 1.00 0.00 N ATOM 333 CA THR B 21 6.095 -0.646 -3.207 1.00 0.00 C ATOM 334 C THR B 21 6.809 0.383 -4.075 1.00 0.00 C ATOM 335 O THR B 21 7.472 0.035 -5.054 1.00 0.00 O ATOM 336 CB THR B 21 4.631 -0.774 -3.667 1.00 0.00 C ATOM 337 OG1 THR B 21 3.870 0.344 -3.220 1.00 0.00 O ATOM 338 CG2 THR B 21 4.004 -2.060 -3.156 1.00 0.00 C ATOM 0 H THR B 21 5.288 -0.102 -1.352 1.00 0.00 H new ATOM 0 HA THR B 21 6.585 -1.613 -3.325 1.00 0.00 H new ATOM 0 HB THR B 21 4.627 -0.799 -4.757 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.645 0.229 -2.273 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.971 -2.122 -3.497 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.564 -2.914 -3.537 1.00 0.00 H new ATOM 0 HG23 THR B 21 4.027 -2.068 -2.066 1.00 0.00 H new ATOM 346 N CYS B 22 6.648 1.645 -3.721 1.00 0.00 N ATOM 347 CA CYS B 22 7.252 2.738 -4.469 1.00 0.00 C ATOM 348 C CYS B 22 8.745 2.914 -4.157 1.00 0.00 C ATOM 349 O CYS B 22 9.495 3.419 -4.991 1.00 0.00 O ATOM 350 CB CYS B 22 6.483 4.025 -4.192 1.00 0.00 C ATOM 351 SG CYS B 22 4.712 3.888 -4.586 1.00 0.00 S ATOM 0 H CYS B 22 6.100 1.942 -2.914 1.00 0.00 H new ATOM 0 HA CYS B 22 7.189 2.493 -5.529 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.597 4.292 -3.141 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.919 4.836 -4.776 1.00 0.00 H new ATOM 356 N GLY B 23 9.182 2.504 -2.966 1.00 0.00 N ATOM 357 CA GLY B 23 10.591 2.648 -2.617 1.00 0.00 C ATOM 358 C GLY B 23 10.904 2.230 -1.190 1.00 0.00 C ATOM 359 O GLY B 23 12.000 1.756 -0.898 1.00 0.00 O ATOM 0 H GLY B 23 8.597 2.081 -2.245 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.191 2.050 -3.303 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.888 3.687 -2.757 1.00 0.00 H new ATOM 363 N GLY B 24 9.945 2.418 -0.301 1.00 0.00 N ATOM 364 CA GLY B 24 10.120 2.065 1.094 1.00 0.00 C ATOM 365 C GLY B 24 10.746 3.180 1.899 1.00 0.00 C ATOM 366 O GLY B 24 10.172 3.642 2.881 1.00 0.00 O ATOM 0 H GLY B 24 9.032 2.816 -0.524 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.152 1.809 1.525 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.745 1.175 1.165 1.00 0.00 H new ATOM 370 N SER B 25 11.916 3.627 1.481 1.00 0.00 N ATOM 371 CA SER B 25 12.603 4.705 2.168 1.00 0.00 C ATOM 372 C SER B 25 12.368 6.025 1.440 1.00 0.00 C ATOM 373 O SER B 25 13.304 6.756 1.116 1.00 0.00 O ATOM 374 CB SER B 25 14.094 4.393 2.268 1.00 0.00 C ATOM 375 OG SER B 25 14.298 3.081 2.768 1.00 0.00 O ATOM 0 H SER B 25 12.411 3.260 0.668 1.00 0.00 H new ATOM 0 HA SER B 25 12.204 4.799 3.178 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.558 4.490 1.286 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.579 5.117 2.923 1.00 0.00 H new ATOM 0 HG SER B 25 15.259 2.898 2.824 1.00 0.00 H new ATOM 381 N ARG B 26 11.104 6.315 1.176 1.00 0.00 N ATOM 382 CA ARG B 26 10.732 7.535 0.480 1.00 0.00 C ATOM 383 C ARG B 26 9.945 8.458 1.388 1.00 0.00 C ATOM 384 O ARG B 26 10.101 9.682 1.342 1.00 0.00 O ATOM 385 CB ARG B 26 9.919 7.198 -0.773 1.00 0.00 C ATOM 386 CG ARG B 26 9.595 8.399 -1.662 1.00 0.00 C ATOM 387 CD ARG B 26 10.846 9.145 -2.113 1.00 0.00 C ATOM 388 NE ARG B 26 11.399 9.988 -1.050 1.00 0.00 N ATOM 389 CZ ARG B 26 12.534 10.677 -1.148 1.00 0.00 C ATOM 390 NH1 ARG B 26 13.252 10.632 -2.266 1.00 0.00 N ATOM 391 NH2 ARG B 26 12.950 11.409 -0.120 1.00 0.00 N ATOM 0 H ARG B 26 10.317 5.720 1.434 1.00 0.00 H new ATOM 0 HA ARG B 26 11.644 8.052 0.182 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.470 6.465 -1.362 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.985 6.725 -0.468 1.00 0.00 H new ATOM 0 HG2 ARG B 26 9.042 8.060 -2.538 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.943 9.084 -1.119 1.00 0.00 H new ATOM 0 HD2 ARG B 26 11.600 8.426 -2.434 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.606 9.764 -2.978 1.00 0.00 H new ATOM 0 HE ARG B 26 10.879 10.051 -0.175 1.00 0.00 H new ATOM 0 HH11 ARG B 26 12.934 10.068 -3.054 1.00 0.00 H new ATOM 0 HH12 ARG B 26 14.121 11.162 -2.336 1.00 0.00 H new ATOM 0 HH21 ARG B 26 12.401 11.441 0.739 1.00 0.00 H new ATOM 0 HH22 ARG B 26 13.819 11.939 -0.190 1.00 0.00 H new ATOM 405 N TRP B 27 9.094 7.852 2.182 1.00 0.00 N ATOM 406 CA TRP B 27 8.222 8.560 3.111 1.00 0.00 C ATOM 407 C TRP B 27 7.541 7.564 4.048 1.00 0.00 C ATOM 408 O TRP B 27 6.414 7.837 4.506 1.00 0.00 O ATOM 409 CB TRP B 27 7.161 9.405 2.362 1.00 0.00 C ATOM 410 CG TRP B 27 6.680 8.832 1.044 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.865 7.566 0.565 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.914 9.519 0.044 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.291 7.433 -0.672 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.690 8.612 -1.010 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.396 10.814 -0.064 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.977 8.957 -2.154 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.685 11.153 -1.201 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.480 10.228 -2.231 1.00 0.00 C ATOM 419 OXT TRP B 27 8.140 6.498 4.311 1.00 0.00 O ATOM 0 H TRP B 27 8.981 6.839 2.207 1.00 0.00 H new ATOM 0 HA TRP B 27 8.836 9.244 3.697 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.299 9.537 3.016 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.576 10.396 2.177 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.390 6.780 1.088 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.310 6.591 -1.247 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.548 11.535 0.725 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.822 8.246 -2.952 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.281 12.150 -1.296 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.918 10.524 -3.104 1.00 0.00 H new ATOM 431 N ASP A 1 -12.555 7.600 -0.797 1.00 0.00 N ATOM 432 CA ASP A 1 -11.851 8.178 -1.965 1.00 0.00 C ATOM 433 C ASP A 1 -11.178 7.075 -2.758 1.00 0.00 C ATOM 434 O ASP A 1 -11.614 5.928 -2.714 1.00 0.00 O ATOM 435 CB ASP A 1 -10.801 9.153 -1.449 1.00 0.00 C ATOM 436 CG ASP A 1 -9.697 8.442 -0.711 1.00 0.00 C ATOM 437 OD1 ASP A 1 -10.007 7.762 0.282 1.00 0.00 O ATOM 438 OD2 ASP A 1 -8.541 8.522 -1.154 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.467 8.083 -0.667 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.720 6.586 -0.958 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.973 7.724 0.056 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.559 8.692 -2.615 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.380 9.711 -2.285 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.273 9.879 -0.787 1.00 0.00 H new ATOM 445 N VAL A 2 -10.103 7.420 -3.450 1.00 0.00 N ATOM 446 CA VAL A 2 -9.346 6.452 -4.224 1.00 0.00 C ATOM 447 C VAL A 2 -8.571 5.530 -3.288 1.00 0.00 C ATOM 448 O VAL A 2 -8.569 4.313 -3.461 1.00 0.00 O ATOM 449 CB VAL A 2 -8.361 7.146 -5.192 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.623 6.121 -6.042 1.00 0.00 C ATOM 451 CG2 VAL A 2 -9.092 8.148 -6.073 1.00 0.00 C ATOM 0 H VAL A 2 -9.734 8.370 -3.490 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.055 5.872 -4.815 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.624 7.686 -4.597 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.936 6.634 -6.715 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.062 5.448 -5.394 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.342 5.547 -6.626 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.381 8.626 -6.747 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.855 7.632 -6.656 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.565 8.905 -5.448 1.00 0.00 H new ATOM 461 N LEU A 3 -7.932 6.120 -2.280 1.00 0.00 N ATOM 462 CA LEU A 3 -7.164 5.349 -1.313 1.00 0.00 C ATOM 463 C LEU A 3 -8.080 4.522 -0.438 1.00 0.00 C ATOM 464 O LEU A 3 -7.916 3.317 -0.363 1.00 0.00 O ATOM 465 CB LEU A 3 -6.278 6.250 -0.445 1.00 0.00 C ATOM 466 CG LEU A 3 -4.906 6.588 -1.039 1.00 0.00 C ATOM 467 CD1 LEU A 3 -5.057 7.268 -2.386 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.118 7.466 -0.081 1.00 0.00 C ATOM 0 H LEU A 3 -7.932 7.126 -2.114 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.513 4.680 -1.876 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.812 7.181 -0.254 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.128 5.764 0.519 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.357 5.659 -1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.071 7.499 -2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.583 6.604 -3.072 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.625 8.190 -2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.146 7.698 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.665 8.391 0.098 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.977 6.939 0.863 1.00 0.00 H new ATOM 480 N ALA A 4 -9.054 5.159 0.207 1.00 0.00 N ATOM 481 CA ALA A 4 -9.992 4.429 1.053 1.00 0.00 C ATOM 482 C ALA A 4 -10.710 3.376 0.224 1.00 0.00 C ATOM 483 O ALA A 4 -10.965 2.265 0.692 1.00 0.00 O ATOM 484 CB ALA A 4 -10.996 5.366 1.710 1.00 0.00 C ATOM 0 H ALA A 4 -9.213 6.165 0.161 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.430 3.942 1.850 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.679 4.788 2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.467 6.091 2.328 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.562 5.890 0.940 1.00 0.00 H new ATOM 490 N GLY A 5 -11.006 3.734 -1.023 1.00 0.00 N ATOM 491 CA GLY A 5 -11.664 2.807 -1.924 1.00 0.00 C ATOM 492 C GLY A 5 -10.820 1.573 -2.181 1.00 0.00 C ATOM 493 O GLY A 5 -11.306 0.446 -2.067 1.00 0.00 O ATOM 0 H GLY A 5 -10.801 4.649 -1.424 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.623 2.509 -1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.874 3.307 -2.870 1.00 0.00 H new ATOM 497 N LEU A 6 -9.544 1.779 -2.505 1.00 0.00 N ATOM 498 CA LEU A 6 -8.641 0.665 -2.753 1.00 0.00 C ATOM 499 C LEU A 6 -8.333 -0.048 -1.442 1.00 0.00 C ATOM 500 O LEU A 6 -8.299 -1.273 -1.380 1.00 0.00 O ATOM 501 CB LEU A 6 -7.347 1.152 -3.413 1.00 0.00 C ATOM 502 CG LEU A 6 -6.403 0.045 -3.889 1.00 0.00 C ATOM 503 CD1 LEU A 6 -7.078 -0.822 -4.940 1.00 0.00 C ATOM 504 CD2 LEU A 6 -5.118 0.642 -4.439 1.00 0.00 C ATOM 0 H LEU A 6 -9.118 2.701 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.125 -0.034 -3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.606 1.778 -4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.812 1.784 -2.704 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.155 -0.584 -3.034 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.390 -1.602 -5.265 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.971 -1.280 -4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.358 -0.206 -5.795 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.458 -0.159 -4.773 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.351 1.295 -5.280 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.622 1.219 -3.659 1.00 0.00 H new ATOM 516 N SER A 7 -8.131 0.745 -0.397 1.00 0.00 N ATOM 517 CA SER A 7 -7.837 0.253 0.943 1.00 0.00 C ATOM 518 C SER A 7 -8.888 -0.765 1.387 1.00 0.00 C ATOM 519 O SER A 7 -8.560 -1.804 1.967 1.00 0.00 O ATOM 520 CB SER A 7 -7.786 1.442 1.914 1.00 0.00 C ATOM 521 OG SER A 7 -7.447 1.036 3.230 1.00 0.00 O ATOM 0 H SER A 7 -8.167 1.763 -0.458 1.00 0.00 H new ATOM 0 HA SER A 7 -6.870 -0.251 0.939 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.056 2.169 1.559 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.754 1.942 1.927 1.00 0.00 H new ATOM 0 HG SER A 7 -7.423 1.820 3.818 1.00 0.00 H new ATOM 527 N SER A 8 -10.150 -0.467 1.088 1.00 0.00 N ATOM 528 CA SER A 8 -11.255 -1.351 1.435 1.00 0.00 C ATOM 529 C SER A 8 -11.068 -2.727 0.795 1.00 0.00 C ATOM 530 O SER A 8 -11.435 -3.748 1.375 1.00 0.00 O ATOM 531 CB SER A 8 -12.582 -0.735 0.991 1.00 0.00 C ATOM 532 OG SER A 8 -12.805 0.506 1.636 1.00 0.00 O ATOM 0 H SER A 8 -10.432 0.385 0.603 1.00 0.00 H new ATOM 0 HA SER A 8 -11.270 -1.476 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.577 -0.592 -0.090 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.399 -1.419 1.218 1.00 0.00 H new ATOM 0 HG SER A 8 -12.264 1.200 1.205 1.00 0.00 H new ATOM 538 N SER A 9 -10.488 -2.752 -0.395 1.00 0.00 N ATOM 539 CA SER A 9 -10.237 -3.998 -1.103 1.00 0.00 C ATOM 540 C SER A 9 -8.907 -4.600 -0.662 1.00 0.00 C ATOM 541 O SER A 9 -8.799 -5.812 -0.518 1.00 0.00 O ATOM 542 CB SER A 9 -10.259 -3.756 -2.610 1.00 0.00 C ATOM 543 OG SER A 9 -11.503 -3.195 -2.998 1.00 0.00 O ATOM 0 H SER A 9 -10.180 -1.917 -0.894 1.00 0.00 H new ATOM 0 HA SER A 9 -11.025 -4.711 -0.860 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.446 -3.086 -2.890 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.094 -4.695 -3.139 1.00 0.00 H new ATOM 0 HG SER A 9 -11.505 -3.042 -3.966 1.00 0.00 H new ATOM 549 N CYS A 10 -7.909 -3.751 -0.437 1.00 0.00 N ATOM 550 CA CYS A 10 -6.591 -4.205 0.000 1.00 0.00 C ATOM 551 C CYS A 10 -6.686 -4.938 1.334 1.00 0.00 C ATOM 552 O CYS A 10 -6.020 -5.948 1.551 1.00 0.00 O ATOM 553 CB CYS A 10 -5.620 -3.027 0.135 1.00 0.00 C ATOM 554 SG CYS A 10 -5.286 -2.130 -1.416 1.00 0.00 S ATOM 0 H CYS A 10 -7.988 -2.740 -0.550 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.213 -4.890 -0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.022 -2.325 0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.676 -3.397 0.535 1.00 0.00 H new ATOM 559 N CYS A 11 -7.506 -4.420 2.231 1.00 0.00 N ATOM 560 CA CYS A 11 -7.672 -5.028 3.542 1.00 0.00 C ATOM 561 C CYS A 11 -8.610 -6.229 3.470 1.00 0.00 C ATOM 562 O CYS A 11 -8.369 -7.260 4.098 1.00 0.00 O ATOM 563 CB CYS A 11 -8.203 -3.998 4.542 1.00 0.00 C ATOM 564 SG CYS A 11 -8.419 -4.645 6.230 1.00 0.00 S ATOM 0 H CYS A 11 -8.067 -3.582 2.078 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.697 -5.377 3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.517 -3.151 4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.160 -3.620 4.184 1.00 0.00 H new ATOM 569 N LYS A 12 -9.686 -6.082 2.707 1.00 0.00 N ATOM 570 CA LYS A 12 -10.680 -7.141 2.554 1.00 0.00 C ATOM 571 C LYS A 12 -10.121 -8.338 1.804 1.00 0.00 C ATOM 572 O LYS A 12 -10.267 -9.479 2.240 1.00 0.00 O ATOM 573 CB LYS A 12 -11.894 -6.597 1.803 1.00 0.00 C ATOM 574 CG LYS A 12 -13.063 -7.562 1.705 1.00 0.00 C ATOM 575 CD LYS A 12 -14.367 -6.849 1.349 1.00 0.00 C ATOM 576 CE LYS A 12 -14.325 -6.191 -0.027 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.654 -4.858 -0.013 1.00 0.00 N ATOM 0 H LYS A 12 -9.895 -5.234 2.180 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.968 -7.473 3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.232 -5.686 2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.586 -6.317 0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.846 -8.318 0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.183 -8.084 2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.188 -7.566 1.379 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.579 -6.091 2.103 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.803 -6.848 -0.722 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.343 -6.076 -0.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.078 -4.750 -0.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.373 -4.108 0.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.043 -4.786 0.825 1.00 0.00 H new ATOM 591 N TRP A 13 -9.507 -8.073 0.667 1.00 0.00 N ATOM 592 CA TRP A 13 -8.956 -9.127 -0.159 1.00 0.00 C ATOM 593 C TRP A 13 -7.437 -9.032 -0.238 1.00 0.00 C ATOM 594 O TRP A 13 -6.724 -9.980 0.086 1.00 0.00 O ATOM 595 CB TRP A 13 -9.549 -9.037 -1.567 1.00 0.00 C ATOM 596 CG TRP A 13 -11.036 -9.228 -1.611 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.758 -10.199 -0.983 1.00 0.00 C ATOM 598 CD2 TRP A 13 -11.976 -8.426 -2.332 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.095 -10.048 -1.267 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.254 -8.970 -2.096 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.864 -7.303 -3.155 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.408 -8.426 -2.654 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.012 -6.765 -3.708 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.268 -7.328 -3.455 1.00 0.00 C ATOM 0 H TRP A 13 -9.377 -7.132 0.294 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.214 -10.084 0.294 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.304 -8.064 -1.993 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.077 -9.789 -2.199 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.341 -10.973 -0.355 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -13.846 -10.643 -0.917 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.898 -6.863 -3.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.379 -8.857 -2.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.938 -5.896 -4.345 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.145 -6.885 -3.903 1.00 0.00 H new ATOM 615 N GLY A 14 -6.957 -7.884 -0.681 1.00 0.00 N ATOM 616 CA GLY A 14 -5.537 -7.659 -0.819 1.00 0.00 C ATOM 617 C GLY A 14 -5.233 -6.840 -2.054 1.00 0.00 C ATOM 618 O GLY A 14 -6.131 -6.562 -2.846 1.00 0.00 O ATOM 0 H GLY A 14 -7.538 -7.090 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.160 -7.144 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.018 -8.616 -0.876 1.00 0.00 H new ATOM 622 N CYS A 15 -3.978 -6.448 -2.216 1.00 0.00 N ATOM 623 CA CYS A 15 -3.569 -5.644 -3.359 1.00 0.00 C ATOM 624 C CYS A 15 -2.145 -5.988 -3.786 1.00 0.00 C ATOM 625 O CYS A 15 -1.307 -6.370 -2.955 1.00 0.00 O ATOM 626 CB CYS A 15 -3.681 -4.152 -3.029 1.00 0.00 C ATOM 627 SG CYS A 15 -5.396 -3.555 -2.854 1.00 0.00 S ATOM 0 H CYS A 15 -3.223 -6.674 -1.569 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.237 -5.870 -4.190 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.142 -3.954 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.186 -3.579 -3.813 1.00 0.00 H new ATOM 632 N SER A 16 -1.884 -5.864 -5.082 1.00 0.00 N ATOM 633 CA SER A 16 -0.576 -6.161 -5.648 1.00 0.00 C ATOM 634 C SER A 16 0.261 -4.898 -5.752 1.00 0.00 C ATOM 635 O SER A 16 -0.258 -3.788 -5.630 1.00 0.00 O ATOM 636 CB SER A 16 -0.735 -6.803 -7.027 1.00 0.00 C ATOM 637 OG SER A 16 -1.773 -7.763 -7.017 1.00 0.00 O ATOM 0 H SER A 16 -2.573 -5.555 -5.768 1.00 0.00 H new ATOM 0 HA SER A 16 -0.063 -6.861 -4.988 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.952 -6.034 -7.768 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.201 -7.276 -7.323 1.00 0.00 H new ATOM 0 HG SER A 16 -2.639 -7.309 -7.087 1.00 0.00 H new ATOM 643 N LYS A 17 1.558 -5.077 -5.982 1.00 0.00 N ATOM 644 CA LYS A 17 2.487 -3.960 -6.108 1.00 0.00 C ATOM 645 C LYS A 17 1.999 -2.964 -7.138 1.00 0.00 C ATOM 646 O LYS A 17 2.131 -1.767 -6.961 1.00 0.00 O ATOM 647 CB LYS A 17 3.867 -4.463 -6.535 1.00 0.00 C ATOM 648 CG LYS A 17 4.901 -3.353 -6.696 1.00 0.00 C ATOM 649 CD LYS A 17 6.107 -3.823 -7.494 1.00 0.00 C ATOM 650 CE LYS A 17 7.048 -2.671 -7.831 1.00 0.00 C ATOM 651 NZ LYS A 17 7.709 -2.104 -6.622 1.00 0.00 N ATOM 0 H LYS A 17 1.992 -5.994 -6.086 1.00 0.00 H new ATOM 0 HA LYS A 17 2.551 -3.473 -5.135 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.228 -5.179 -5.797 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.772 -4.999 -7.479 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.444 -2.499 -7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.225 -3.011 -5.713 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.648 -4.579 -6.924 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.770 -4.298 -8.415 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.810 -3.020 -8.528 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.488 -1.885 -8.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.706 -1.900 -6.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.228 -1.225 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.655 -2.790 -5.843 1.00 0.00 H new ATOM 665 N SER A 18 1.443 -3.481 -8.208 1.00 0.00 N ATOM 666 CA SER A 18 0.932 -2.647 -9.284 1.00 0.00 C ATOM 667 C SER A 18 -0.123 -1.661 -8.776 1.00 0.00 C ATOM 668 O SER A 18 -0.007 -0.447 -8.978 1.00 0.00 O ATOM 669 CB SER A 18 0.352 -3.548 -10.371 1.00 0.00 C ATOM 670 OG SER A 18 -0.033 -4.799 -9.820 1.00 0.00 O ATOM 0 H SER A 18 1.330 -4.483 -8.362 1.00 0.00 H new ATOM 0 HA SER A 18 1.750 -2.055 -9.694 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.510 -3.065 -10.832 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.090 -3.701 -11.158 1.00 0.00 H new ATOM 0 HG SER A 18 -1.001 -4.916 -9.918 1.00 0.00 H new ATOM 676 N GLU A 19 -1.134 -2.194 -8.109 1.00 0.00 N ATOM 677 CA GLU A 19 -2.218 -1.386 -7.565 1.00 0.00 C ATOM 678 C GLU A 19 -1.716 -0.418 -6.506 1.00 0.00 C ATOM 679 O GLU A 19 -2.133 0.737 -6.459 1.00 0.00 O ATOM 680 CB GLU A 19 -3.298 -2.287 -6.957 1.00 0.00 C ATOM 681 CG GLU A 19 -3.983 -3.188 -7.968 1.00 0.00 C ATOM 682 CD GLU A 19 -3.251 -4.498 -8.150 1.00 0.00 C ATOM 683 OE1 GLU A 19 -3.343 -5.354 -7.247 1.00 0.00 O ATOM 684 OE2 GLU A 19 -2.547 -4.653 -9.167 1.00 0.00 O ATOM 0 H GLU A 19 -1.228 -3.194 -7.929 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.640 -0.808 -8.388 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.848 -2.905 -6.180 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.049 -1.663 -6.473 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.004 -3.386 -7.643 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.048 -2.673 -8.927 1.00 0.00 H new ATOM 691 N ILE A 20 -0.840 -0.904 -5.647 1.00 0.00 N ATOM 692 CA ILE A 20 -0.306 -0.097 -4.564 1.00 0.00 C ATOM 693 C ILE A 20 0.647 0.993 -5.057 1.00 0.00 C ATOM 694 O ILE A 20 0.563 2.138 -4.619 1.00 0.00 O ATOM 695 CB ILE A 20 0.413 -0.988 -3.538 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.493 -2.143 -3.106 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.815 -0.170 -2.330 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.168 -3.109 -2.146 1.00 0.00 C ATOM 0 H ILE A 20 -0.481 -1.858 -5.678 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.155 0.399 -4.094 1.00 0.00 H new ATOM 0 HB ILE A 20 1.308 -1.400 -4.004 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.389 -1.735 -2.638 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.817 -2.689 -3.992 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.323 -0.811 -1.610 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.486 0.631 -2.640 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.074 0.260 -1.869 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.535 -3.900 -1.885 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.048 -3.546 -2.618 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.468 -2.577 -1.243 1.00 0.00 H new ATOM 710 N SER A 21 1.552 0.641 -5.958 1.00 0.00 N ATOM 711 CA SER A 21 2.511 1.602 -6.483 1.00 0.00 C ATOM 712 C SER A 21 1.821 2.707 -7.279 1.00 0.00 C ATOM 713 O SER A 21 2.319 3.829 -7.354 1.00 0.00 O ATOM 714 CB SER A 21 3.564 0.906 -7.348 1.00 0.00 C ATOM 715 OG SER A 21 4.346 0.016 -6.568 1.00 0.00 O ATOM 0 H SER A 21 1.643 -0.300 -6.340 1.00 0.00 H new ATOM 0 HA SER A 21 3.008 2.062 -5.629 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.075 0.358 -8.154 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.209 1.651 -7.814 1.00 0.00 H new ATOM 0 HG SER A 21 5.133 0.488 -6.224 1.00 0.00 H new ATOM 721 N SER A 22 0.666 2.387 -7.858 1.00 0.00 N ATOM 722 CA SER A 22 -0.092 3.363 -8.641 1.00 0.00 C ATOM 723 C SER A 22 -0.682 4.455 -7.749 1.00 0.00 C ATOM 724 O SER A 22 -1.331 5.384 -8.230 1.00 0.00 O ATOM 725 CB SER A 22 -1.206 2.667 -9.426 1.00 0.00 C ATOM 726 OG SER A 22 -0.672 1.715 -10.332 1.00 0.00 O ATOM 0 H SER A 22 0.235 1.464 -7.801 1.00 0.00 H new ATOM 0 HA SER A 22 0.597 3.834 -9.342 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.889 2.173 -8.735 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.788 3.409 -9.973 1.00 0.00 H new ATOM 0 HG SER A 22 -0.231 0.998 -9.831 1.00 0.00 H new ATOM 732 N LEU A 23 -0.455 4.332 -6.452 1.00 0.00 N ATOM 733 CA LEU A 23 -0.951 5.298 -5.489 1.00 0.00 C ATOM 734 C LEU A 23 0.059 6.423 -5.254 1.00 0.00 C ATOM 735 O LEU A 23 -0.268 7.433 -4.630 1.00 0.00 O ATOM 736 CB LEU A 23 -1.275 4.590 -4.178 1.00 0.00 C ATOM 737 CG LEU A 23 -2.450 3.615 -4.249 1.00 0.00 C ATOM 738 CD1 LEU A 23 -2.585 2.860 -2.941 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.740 4.354 -4.576 1.00 0.00 C ATOM 0 H LEU A 23 0.075 3.564 -6.040 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.857 5.751 -5.891 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.390 4.047 -3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.491 5.342 -3.419 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.257 2.897 -5.046 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.426 2.169 -3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.670 2.301 -2.747 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.757 3.567 -2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.565 3.643 -4.622 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.942 5.094 -3.802 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.638 4.855 -5.539 1.00 0.00 H new ATOM 751 N CYS A 24 1.279 6.244 -5.752 1.00 0.00 N ATOM 752 CA CYS A 24 2.324 7.251 -5.597 1.00 0.00 C ATOM 753 C CYS A 24 2.320 8.221 -6.773 1.00 0.00 C ATOM 754 O CYS A 24 2.722 9.389 -6.581 1.00 0.00 O ATOM 755 CB CYS A 24 3.696 6.590 -5.475 1.00 0.00 C ATOM 756 SG CYS A 24 3.928 5.639 -3.939 1.00 0.00 S ATOM 757 OXT CYS A 24 1.924 7.799 -7.880 1.00 0.00 O ATOM 0 H CYS A 24 1.568 5.412 -6.266 1.00 0.00 H new ATOM 0 HA CYS A 24 2.118 7.808 -4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.845 5.926 -6.327 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.465 7.360 -5.533 1.00 0.00 H new