USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 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 83:sc= -2.35! USER MOD Set 1.2: B 21 THR OG1 : rot -77:sc= 1.02 USER MOD Single : A 1 ASP N :NH3+ -115:sc= 1.15 (180deg=0.11) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -83:sc= 0.684 USER MOD Single : A 9 SER OG : rot 89:sc= 0.284 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 83:sc= 0.869 USER MOD Single : A 17 LYS NZ :NH3+ 150:sc= 1.16 (180deg=0.172) USER MOD Single : A 18 SER OG : rot 79:sc= 1.35 USER MOD Single : A 22 SER OG : rot 55:sc= 1.24 USER MOD Single : B 25 SER OG : rot 180:sc=0.000864 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.267 -8.230 -3.071 1.00 0.00 N ATOM 83 CA GLY B 6 0.213 -9.153 -3.457 1.00 0.00 C ATOM 84 C GLY B 6 -0.402 -9.843 -2.264 1.00 0.00 C ATOM 85 O GLY B 6 -0.518 -11.066 -2.234 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.561 -8.612 -4.001 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.618 -9.901 -4.139 1.00 0.00 H new ATOM 89 N VAL B 7 -0.794 -9.054 -1.275 1.00 0.00 N ATOM 90 CA VAL B 7 -1.397 -9.583 -0.057 1.00 0.00 C ATOM 91 C VAL B 7 -2.409 -8.597 0.504 1.00 0.00 C ATOM 92 O VAL B 7 -2.690 -7.573 -0.113 1.00 0.00 O ATOM 93 CB VAL B 7 -0.339 -9.860 1.036 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.511 -11.075 0.698 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.536 -8.634 1.239 1.00 0.00 C ATOM 0 H VAL B 7 -0.705 -8.038 -1.291 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.883 -10.520 -0.328 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.865 -10.078 1.965 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.243 -11.238 1.489 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.129 -11.953 0.609 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.029 -10.906 -0.246 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.278 -8.840 2.011 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.042 -8.390 0.305 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.084 -7.792 1.547 1.00 0.00 H new ATOM 105 N ARG B 8 -2.938 -8.898 1.682 1.00 0.00 N ATOM 106 CA ARG B 8 -3.898 -8.022 2.322 1.00 0.00 C ATOM 107 C ARG B 8 -3.195 -6.905 3.068 1.00 0.00 C ATOM 108 O ARG B 8 -2.245 -7.131 3.824 1.00 0.00 O ATOM 109 CB ARG B 8 -4.798 -8.784 3.287 1.00 0.00 C ATOM 110 CG ARG B 8 -5.814 -9.676 2.600 1.00 0.00 C ATOM 111 CD ARG B 8 -6.811 -10.251 3.593 1.00 0.00 C ATOM 112 NE ARG B 8 -8.043 -10.691 2.938 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.141 -11.759 2.144 1.00 0.00 C ATOM 114 NH1 ARG B 8 -7.103 -12.573 1.976 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.290 -12.015 1.528 1.00 0.00 N ATOM 0 H ARG B 8 -2.716 -9.742 2.210 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.517 -7.597 1.532 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.177 -9.394 3.943 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.324 -8.069 3.920 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.345 -9.105 1.838 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.299 -10.489 2.088 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.358 -11.093 4.116 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -7.049 -9.499 4.345 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.887 -10.142 3.100 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -6.223 -12.383 2.456 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.187 -13.387 1.367 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -10.090 -11.397 1.663 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.372 -12.830 0.920 1.00 0.00 H new ATOM 129 N LEU B 9 -3.693 -5.714 2.851 1.00 0.00 N ATOM 130 CA LEU B 9 -3.175 -4.501 3.487 1.00 0.00 C ATOM 131 C LEU B 9 -4.326 -3.717 4.109 1.00 0.00 C ATOM 132 O LEU B 9 -5.244 -3.297 3.411 1.00 0.00 O ATOM 133 CB LEU B 9 -2.435 -3.610 2.476 1.00 0.00 C ATOM 134 CG LEU B 9 -1.043 -4.083 2.031 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.237 -4.605 3.210 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.142 -5.132 0.936 1.00 0.00 C ATOM 0 H LEU B 9 -4.478 -5.544 2.223 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.467 -4.800 4.260 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.060 -3.510 1.589 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.334 -2.615 2.909 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.518 -3.220 1.621 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.743 -4.933 2.864 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.115 -3.811 3.947 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.761 -5.446 3.665 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.141 -5.447 0.642 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.699 -5.993 1.306 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.657 -4.710 0.073 1.00 0.00 H new ATOM 148 N CYS B 10 -4.287 -3.539 5.421 1.00 0.00 N ATOM 149 CA CYS B 10 -5.349 -2.823 6.118 1.00 0.00 C ATOM 150 C CYS B 10 -4.848 -1.513 6.723 1.00 0.00 C ATOM 151 O CYS B 10 -3.993 -1.525 7.608 1.00 0.00 O ATOM 152 CB CYS B 10 -5.921 -3.703 7.231 1.00 0.00 C ATOM 153 SG CYS B 10 -6.406 -5.372 6.689 1.00 0.00 S ATOM 0 H CYS B 10 -3.537 -3.878 6.023 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.122 -2.587 5.387 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.180 -3.792 8.025 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.791 -3.206 7.661 1.00 0.00 H new ATOM 158 N GLY B 11 -5.416 -0.398 6.255 1.00 0.00 N ATOM 159 CA GLY B 11 -5.069 0.929 6.763 1.00 0.00 C ATOM 160 C GLY B 11 -3.577 1.191 6.885 1.00 0.00 C ATOM 161 O GLY B 11 -2.913 1.529 5.909 1.00 0.00 O ATOM 0 H GLY B 11 -6.123 -0.390 5.520 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.504 1.681 6.104 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.529 1.060 7.743 1.00 0.00 H new ATOM 165 N ARG B 12 -3.067 1.035 8.099 1.00 0.00 N ATOM 166 CA ARG B 12 -1.653 1.249 8.406 1.00 0.00 C ATOM 167 C ARG B 12 -0.749 0.421 7.494 1.00 0.00 C ATOM 168 O ARG B 12 0.297 0.897 7.034 1.00 0.00 O ATOM 169 CB ARG B 12 -1.397 0.876 9.872 1.00 0.00 C ATOM 170 CG ARG B 12 0.060 0.968 10.304 1.00 0.00 C ATOM 171 CD ARG B 12 0.526 2.409 10.430 1.00 0.00 C ATOM 172 NE ARG B 12 1.877 2.493 10.989 1.00 0.00 N ATOM 173 CZ ARG B 12 2.493 3.637 11.296 1.00 0.00 C ATOM 174 NH1 ARG B 12 1.879 4.802 11.096 1.00 0.00 N ATOM 175 NH2 ARG B 12 3.719 3.615 11.809 1.00 0.00 N ATOM 0 H ARG B 12 -3.624 0.755 8.906 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.418 2.300 8.238 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.993 1.529 10.509 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.749 -0.142 10.041 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.187 0.461 11.260 1.00 0.00 H new ATOM 0 HG3 ARG B 12 0.686 0.446 9.580 1.00 0.00 H new ATOM 0 HD2 ARG B 12 0.507 2.885 9.450 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -0.166 2.961 11.066 1.00 0.00 H new ATOM 0 HE ARG B 12 2.380 1.621 11.154 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.936 4.821 10.708 1.00 0.00 H new ATOM 0 HH12 ARG B 12 2.352 5.675 11.331 1.00 0.00 H new ATOM 0 HH21 ARG B 12 4.189 2.724 11.968 1.00 0.00 H new ATOM 0 HH22 ARG B 12 4.189 4.489 12.043 1.00 0.00 H new ATOM 189 N GLU B 13 -1.169 -0.811 7.221 1.00 0.00 N ATOM 190 CA GLU B 13 -0.413 -1.701 6.365 1.00 0.00 C ATOM 191 C GLU B 13 -0.512 -1.237 4.932 1.00 0.00 C ATOM 192 O GLU B 13 0.439 -1.335 4.172 1.00 0.00 O ATOM 193 CB GLU B 13 -0.922 -3.134 6.510 1.00 0.00 C ATOM 194 CG GLU B 13 -0.500 -3.787 7.813 1.00 0.00 C ATOM 195 CD GLU B 13 0.982 -4.100 7.839 1.00 0.00 C ATOM 196 OE1 GLU B 13 1.405 -5.042 7.134 1.00 0.00 O ATOM 197 OE2 GLU B 13 1.740 -3.392 8.529 1.00 0.00 O ATOM 0 H GLU B 13 -2.034 -1.211 7.585 1.00 0.00 H new ATOM 0 HA GLU B 13 0.635 -1.683 6.664 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.010 -3.135 6.446 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.553 -3.730 5.676 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.745 -3.127 8.645 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.067 -4.707 7.958 1.00 0.00 H new ATOM 204 N PHE B 14 -1.674 -0.706 4.593 1.00 0.00 N ATOM 205 CA PHE B 14 -1.939 -0.188 3.264 1.00 0.00 C ATOM 206 C PHE B 14 -1.020 0.983 2.955 1.00 0.00 C ATOM 207 O PHE B 14 -0.334 0.997 1.937 1.00 0.00 O ATOM 208 CB PHE B 14 -3.395 0.258 3.191 1.00 0.00 C ATOM 209 CG PHE B 14 -3.779 0.898 1.884 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.617 0.222 0.684 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.300 2.182 1.858 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.968 0.815 -0.511 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.651 2.779 0.665 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.485 2.094 -0.521 1.00 0.00 C ATOM 0 H PHE B 14 -2.462 -0.622 5.235 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.753 -0.970 2.528 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.037 -0.606 3.362 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.588 0.964 3.999 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.212 -0.779 0.685 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.433 2.722 2.784 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.838 0.278 -1.439 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -5.055 3.781 0.659 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.760 2.559 -1.456 1.00 0.00 H new ATOM 224 N ILE B 15 -1.021 1.965 3.843 1.00 0.00 N ATOM 225 CA ILE B 15 -0.198 3.157 3.673 1.00 0.00 C ATOM 226 C ILE B 15 1.281 2.804 3.586 1.00 0.00 C ATOM 227 O ILE B 15 1.968 3.221 2.650 1.00 0.00 O ATOM 228 CB ILE B 15 -0.422 4.164 4.824 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.901 4.559 4.902 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.451 5.398 4.634 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.232 5.456 6.076 1.00 0.00 C ATOM 0 H ILE B 15 -1.585 1.962 4.693 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.503 3.621 2.735 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.139 3.687 5.762 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.181 5.066 3.979 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.506 3.655 4.965 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.279 6.095 5.454 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.500 5.103 4.622 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.199 5.880 3.689 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.296 5.693 6.064 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.984 4.944 7.006 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.654 6.378 6.004 1.00 0.00 H new ATOM 243 N ARG B 16 1.774 2.018 4.539 1.00 0.00 N ATOM 244 CA ARG B 16 3.173 1.623 4.507 1.00 0.00 C ATOM 245 C ARG B 16 3.461 0.779 3.272 1.00 0.00 C ATOM 246 O ARG B 16 4.558 0.832 2.726 1.00 0.00 O ATOM 247 CB ARG B 16 3.585 0.886 5.781 1.00 0.00 C ATOM 248 CG ARG B 16 4.017 1.814 6.913 1.00 0.00 C ATOM 249 CD ARG B 16 5.162 2.738 6.495 1.00 0.00 C ATOM 250 NE ARG B 16 4.689 4.071 6.099 1.00 0.00 N ATOM 251 CZ ARG B 16 5.480 5.055 5.636 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.781 4.856 5.459 1.00 0.00 N ATOM 253 NH2 ARG B 16 4.959 6.239 5.340 1.00 0.00 N ATOM 0 H ARG B 16 1.238 1.651 5.325 1.00 0.00 H new ATOM 0 HA ARG B 16 3.772 2.532 4.454 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.750 0.274 6.123 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.404 0.206 5.548 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.166 2.415 7.233 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.328 1.218 7.771 1.00 0.00 H new ATOM 0 HD2 ARG B 16 5.866 2.836 7.321 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.705 2.287 5.665 1.00 0.00 H new ATOM 0 HE ARG B 16 3.691 4.264 6.181 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.192 3.948 5.675 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.369 5.611 5.107 1.00 0.00 H new ATOM 0 HH21 ARG B 16 3.960 6.402 5.464 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.558 6.986 4.989 1.00 0.00 H new ATOM 267 N ALA B 17 2.459 0.027 2.823 1.00 0.00 N ATOM 268 CA ALA B 17 2.595 -0.798 1.631 1.00 0.00 C ATOM 269 C ALA B 17 2.815 0.076 0.415 1.00 0.00 C ATOM 270 O ALA B 17 3.643 -0.228 -0.435 1.00 0.00 O ATOM 271 CB ALA B 17 1.368 -1.668 1.421 1.00 0.00 C ATOM 0 H ALA B 17 1.543 -0.026 3.269 1.00 0.00 H new ATOM 0 HA ALA B 17 3.457 -1.450 1.771 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.500 -2.272 0.523 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.234 -2.322 2.282 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.488 -1.035 1.306 1.00 0.00 H new ATOM 277 N VAL B 18 2.075 1.176 0.352 1.00 0.00 N ATOM 278 CA VAL B 18 2.197 2.121 -0.751 1.00 0.00 C ATOM 279 C VAL B 18 3.613 2.634 -0.797 1.00 0.00 C ATOM 280 O VAL B 18 4.282 2.602 -1.827 1.00 0.00 O ATOM 281 CB VAL B 18 1.239 3.318 -0.580 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.410 4.319 -1.712 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.206 2.851 -0.499 1.00 0.00 C ATOM 0 H VAL B 18 1.382 1.436 1.054 1.00 0.00 H new ATOM 0 HA VAL B 18 1.938 1.604 -1.675 1.00 0.00 H new ATOM 0 HB VAL B 18 1.492 3.814 0.357 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.723 5.153 -1.567 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.435 4.690 -1.718 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.195 3.833 -2.663 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.861 3.714 -0.379 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.469 2.321 -1.414 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.325 2.183 0.354 1.00 0.00 H new ATOM 293 N ILE B 19 4.068 3.084 0.348 1.00 0.00 N ATOM 294 CA ILE B 19 5.409 3.596 0.471 1.00 0.00 C ATOM 295 C ILE B 19 6.425 2.542 0.069 1.00 0.00 C ATOM 296 O ILE B 19 7.297 2.795 -0.758 1.00 0.00 O ATOM 297 CB ILE B 19 5.701 4.031 1.917 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.542 4.862 2.471 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.002 4.807 1.976 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.156 6.034 1.604 1.00 0.00 C ATOM 0 H ILE B 19 3.525 3.105 1.211 1.00 0.00 H new ATOM 0 HA ILE B 19 5.490 4.458 -0.192 1.00 0.00 H new ATOM 0 HB ILE B 19 5.804 3.141 2.538 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.673 4.216 2.598 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.813 5.229 3.461 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.199 5.110 3.004 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.818 4.177 1.621 1.00 0.00 H new ATOM 0 HG23 ILE B 19 6.926 5.693 1.345 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.328 6.571 2.066 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.009 6.704 1.497 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.852 5.675 0.621 1.00 0.00 H new ATOM 312 N PHE B 20 6.294 1.369 0.672 1.00 0.00 N ATOM 313 CA PHE B 20 7.196 0.241 0.431 1.00 0.00 C ATOM 314 C PHE B 20 7.228 -0.209 -1.025 1.00 0.00 C ATOM 315 O PHE B 20 8.299 -0.469 -1.570 1.00 0.00 O ATOM 316 CB PHE B 20 6.806 -0.934 1.326 1.00 0.00 C ATOM 317 CG PHE B 20 7.712 -1.120 2.511 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.382 -0.043 3.077 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.897 -2.379 3.054 1.00 0.00 C ATOM 320 CE1 PHE B 20 9.216 -0.224 4.162 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.730 -2.565 4.139 1.00 0.00 C ATOM 322 CZ PHE B 20 9.390 -1.487 4.696 1.00 0.00 C ATOM 0 H PHE B 20 5.556 1.167 1.347 1.00 0.00 H new ATOM 0 HA PHE B 20 8.200 0.588 0.673 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.786 -0.786 1.680 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.808 -1.848 0.732 1.00 0.00 H new ATOM 0 HD1 PHE B 20 8.249 0.946 2.664 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.384 -3.226 2.624 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.732 0.621 4.593 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.866 -3.553 4.552 1.00 0.00 H new ATOM 0 HZ PHE B 20 10.040 -1.631 5.546 1.00 0.00 H new ATOM 332 N THR B 21 6.067 -0.313 -1.648 1.00 0.00 N ATOM 333 CA THR B 21 5.993 -0.744 -3.036 1.00 0.00 C ATOM 334 C THR B 21 6.709 0.243 -3.946 1.00 0.00 C ATOM 335 O THR B 21 7.402 -0.147 -4.887 1.00 0.00 O ATOM 336 CB THR B 21 4.535 -0.902 -3.510 1.00 0.00 C ATOM 337 OG1 THR B 21 3.769 0.246 -3.153 1.00 0.00 O ATOM 338 CG2 THR B 21 3.892 -2.146 -2.927 1.00 0.00 C ATOM 0 H THR B 21 5.165 -0.106 -1.218 1.00 0.00 H new ATOM 0 HA THR B 21 6.483 -1.716 -3.092 1.00 0.00 H new ATOM 0 HB THR B 21 4.553 -1.003 -4.595 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.548 0.208 -2.199 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.865 -2.225 -3.283 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.453 -3.026 -3.240 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.895 -2.081 -1.839 1.00 0.00 H new ATOM 346 N CYS B 22 6.520 1.517 -3.667 1.00 0.00 N ATOM 347 CA CYS B 22 7.122 2.577 -4.458 1.00 0.00 C ATOM 348 C CYS B 22 8.619 2.742 -4.181 1.00 0.00 C ATOM 349 O CYS B 22 9.345 3.285 -5.012 1.00 0.00 O ATOM 350 CB CYS B 22 6.382 3.878 -4.193 1.00 0.00 C ATOM 351 SG CYS B 22 4.590 3.744 -4.458 1.00 0.00 S ATOM 0 H CYS B 22 5.948 1.848 -2.890 1.00 0.00 H new ATOM 0 HA CYS B 22 7.033 2.303 -5.509 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.569 4.193 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.782 4.656 -4.843 1.00 0.00 H new ATOM 356 N GLY B 23 9.080 2.288 -3.020 1.00 0.00 N ATOM 357 CA GLY B 23 10.492 2.417 -2.694 1.00 0.00 C ATOM 358 C GLY B 23 10.781 2.187 -1.223 1.00 0.00 C ATOM 359 O GLY B 23 11.865 1.745 -0.854 1.00 0.00 O ATOM 0 H GLY B 23 8.510 1.837 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.063 1.703 -3.287 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.835 3.413 -2.975 1.00 0.00 H new ATOM 363 N GLY B 24 9.809 2.501 -0.386 1.00 0.00 N ATOM 364 CA GLY B 24 9.956 2.338 1.045 1.00 0.00 C ATOM 365 C GLY B 24 10.575 3.550 1.699 1.00 0.00 C ATOM 366 O GLY B 24 10.006 4.120 2.623 1.00 0.00 O ATOM 0 H GLY B 24 8.905 2.872 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY B 24 8.979 2.148 1.489 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.574 1.463 1.247 1.00 0.00 H new ATOM 370 N SER B 25 11.734 3.953 1.217 1.00 0.00 N ATOM 371 CA SER B 25 12.420 5.111 1.760 1.00 0.00 C ATOM 372 C SER B 25 12.110 6.357 0.936 1.00 0.00 C ATOM 373 O SER B 25 13.007 7.100 0.537 1.00 0.00 O ATOM 374 CB SER B 25 13.920 4.844 1.810 1.00 0.00 C ATOM 375 OG SER B 25 14.408 4.438 0.542 1.00 0.00 O ATOM 0 H SER B 25 12.223 3.495 0.448 1.00 0.00 H new ATOM 0 HA SER B 25 12.065 5.291 2.775 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.442 5.744 2.133 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.131 4.071 2.549 1.00 0.00 H new ATOM 0 HG SER B 25 15.373 4.275 0.600 1.00 0.00 H new ATOM 381 N ARG B 26 10.830 6.570 0.685 1.00 0.00 N ATOM 382 CA ARG B 26 10.376 7.718 -0.088 1.00 0.00 C ATOM 383 C ARG B 26 9.620 8.684 0.802 1.00 0.00 C ATOM 384 O ARG B 26 9.693 9.902 0.637 1.00 0.00 O ATOM 385 CB ARG B 26 9.491 7.257 -1.249 1.00 0.00 C ATOM 386 CG ARG B 26 9.024 8.387 -2.163 1.00 0.00 C ATOM 387 CD ARG B 26 8.322 7.851 -3.404 1.00 0.00 C ATOM 388 NE ARG B 26 7.439 8.850 -4.018 1.00 0.00 N ATOM 389 CZ ARG B 26 6.730 8.642 -5.134 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.910 7.537 -5.849 1.00 0.00 N ATOM 391 NH2 ARG B 26 5.859 9.554 -5.555 1.00 0.00 N ATOM 0 H ARG B 26 10.080 5.959 1.007 1.00 0.00 H new ATOM 0 HA ARG B 26 11.246 8.232 -0.497 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.041 6.527 -1.843 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.617 6.746 -0.845 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.346 9.042 -1.615 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.880 8.992 -2.461 1.00 0.00 H new ATOM 0 HD2 ARG B 26 9.068 7.532 -4.132 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.740 6.969 -3.137 1.00 0.00 H new ATOM 0 HE ARG B 26 7.361 9.761 -3.565 1.00 0.00 H new ATOM 0 HH11 ARG B 26 7.592 6.841 -5.549 1.00 0.00 H new ATOM 0 HH12 ARG B 26 6.366 7.385 -6.698 1.00 0.00 H new ATOM 0 HH21 ARG B 26 5.729 10.417 -5.027 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.321 9.391 -6.406 1.00 0.00 H new ATOM 405 N TRP B 27 8.883 8.107 1.729 1.00 0.00 N ATOM 406 CA TRP B 27 8.057 8.844 2.679 1.00 0.00 C ATOM 407 C TRP B 27 7.444 7.882 3.698 1.00 0.00 C ATOM 408 O TRP B 27 6.328 8.150 4.186 1.00 0.00 O ATOM 409 CB TRP B 27 6.943 9.650 1.967 1.00 0.00 C ATOM 410 CG TRP B 27 6.370 9.007 0.723 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.532 7.719 0.302 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.527 9.635 -0.252 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.875 7.516 -0.882 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.237 8.673 -1.237 1.00 0.00 C ATOM 415 CE3 TRP B 27 4.993 10.919 -0.389 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.438 8.954 -2.343 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.198 11.196 -1.485 1.00 0.00 C ATOM 418 CH2 TRP B 27 3.927 10.217 -2.449 1.00 0.00 C ATOM 419 OXT TRP B 27 8.079 6.847 3.991 1.00 0.00 O ATOM 0 H TRP B 27 8.837 7.095 1.850 1.00 0.00 H new ATOM 0 HA TRP B 27 8.700 9.556 3.196 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.131 9.819 2.675 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.341 10.629 1.699 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.099 6.966 0.829 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.863 6.645 -1.412 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.198 11.681 0.348 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.230 8.201 -3.089 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 3.778 12.185 -1.600 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.301 10.465 -3.294 1.00 0.00 H new ATOM 431 N ASP A 1 -12.865 8.492 -0.757 1.00 0.00 N ATOM 432 CA ASP A 1 -11.442 8.818 -1.019 1.00 0.00 C ATOM 433 C ASP A 1 -10.813 7.762 -1.903 1.00 0.00 C ATOM 434 O ASP A 1 -11.301 6.635 -1.967 1.00 0.00 O ATOM 435 CB ASP A 1 -10.690 8.877 0.305 1.00 0.00 C ATOM 436 CG ASP A 1 -11.406 9.723 1.326 1.00 0.00 C ATOM 437 OD1 ASP A 1 -12.571 9.397 1.640 1.00 0.00 O ATOM 438 OD2 ASP A 1 -10.817 10.706 1.795 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.472 9.219 -1.186 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.091 7.565 -1.170 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.031 8.463 0.269 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.387 9.782 -1.525 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.564 7.867 0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.691 9.280 0.137 1.00 0.00 H new ATOM 445 N VAL A 2 -9.730 8.131 -2.574 1.00 0.00 N ATOM 446 CA VAL A 2 -9.023 7.209 -3.455 1.00 0.00 C ATOM 447 C VAL A 2 -8.408 6.070 -2.648 1.00 0.00 C ATOM 448 O VAL A 2 -8.588 4.897 -2.974 1.00 0.00 O ATOM 449 CB VAL A 2 -7.910 7.928 -4.249 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.233 6.973 -5.222 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.472 9.136 -4.985 1.00 0.00 C ATOM 0 H VAL A 2 -9.321 9.064 -2.525 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.751 6.809 -4.161 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.159 8.276 -3.540 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.453 7.503 -5.769 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.790 6.145 -4.670 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.971 6.587 -5.925 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.673 9.629 -5.538 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.247 8.811 -5.679 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.899 9.834 -4.265 1.00 0.00 H new ATOM 461 N LEU A 3 -7.692 6.426 -1.586 1.00 0.00 N ATOM 462 CA LEU A 3 -7.054 5.436 -0.727 1.00 0.00 C ATOM 463 C LEU A 3 -8.089 4.534 -0.085 1.00 0.00 C ATOM 464 O LEU A 3 -7.917 3.331 -0.062 1.00 0.00 O ATOM 465 CB LEU A 3 -6.197 6.101 0.358 1.00 0.00 C ATOM 466 CG LEU A 3 -4.822 6.599 -0.097 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.959 7.745 -1.083 1.00 0.00 C ATOM 468 CD2 LEU A 3 -3.989 7.024 1.103 1.00 0.00 C ATOM 0 H LEU A 3 -7.539 7.393 -1.300 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.400 4.834 -1.357 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.752 6.945 0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.055 5.389 1.171 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.312 5.778 -0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.969 8.081 -1.391 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.516 7.408 -1.957 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.491 8.570 -0.610 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.015 7.375 0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.500 7.827 1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.855 6.174 1.772 1.00 0.00 H new ATOM 480 N ALA A 4 -9.164 5.123 0.424 1.00 0.00 N ATOM 481 CA ALA A 4 -10.237 4.360 1.058 1.00 0.00 C ATOM 482 C ALA A 4 -10.756 3.267 0.128 1.00 0.00 C ATOM 483 O ALA A 4 -11.061 2.156 0.568 1.00 0.00 O ATOM 484 CB ALA A 4 -11.370 5.287 1.473 1.00 0.00 C ATOM 0 H ALA A 4 -9.318 6.131 0.411 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.832 3.880 1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.162 4.705 1.944 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.994 6.027 2.180 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.766 5.794 0.593 1.00 0.00 H new ATOM 490 N GLY A 5 -10.836 3.588 -1.161 1.00 0.00 N ATOM 491 CA GLY A 5 -11.300 2.627 -2.144 1.00 0.00 C ATOM 492 C GLY A 5 -10.384 1.423 -2.244 1.00 0.00 C ATOM 493 O GLY A 5 -10.850 0.281 -2.288 1.00 0.00 O ATOM 0 H GLY A 5 -10.586 4.501 -1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.305 2.296 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.369 3.111 -3.118 1.00 0.00 H new ATOM 497 N LEU A 6 -9.080 1.668 -2.268 1.00 0.00 N ATOM 498 CA LEU A 6 -8.118 0.580 -2.351 1.00 0.00 C ATOM 499 C LEU A 6 -7.937 -0.067 -0.988 1.00 0.00 C ATOM 500 O LEU A 6 -7.912 -1.279 -0.875 1.00 0.00 O ATOM 501 CB LEU A 6 -6.766 1.073 -2.872 1.00 0.00 C ATOM 502 CG LEU A 6 -6.811 1.849 -4.188 1.00 0.00 C ATOM 503 CD1 LEU A 6 -5.404 2.127 -4.687 1.00 0.00 C ATOM 504 CD2 LEU A 6 -7.610 1.094 -5.238 1.00 0.00 C ATOM 0 H LEU A 6 -8.669 2.601 -2.232 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.508 -0.157 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.313 1.708 -2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.110 0.212 -3.000 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.310 2.801 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.453 2.680 -5.625 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.865 2.717 -3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.882 1.184 -4.849 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.627 1.668 -6.165 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.147 0.124 -5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.630 0.948 -4.883 1.00 0.00 H new ATOM 516 N SER A 7 -7.813 0.768 0.036 1.00 0.00 N ATOM 517 CA SER A 7 -7.623 0.324 1.414 1.00 0.00 C ATOM 518 C SER A 7 -8.635 -0.752 1.804 1.00 0.00 C ATOM 519 O SER A 7 -8.270 -1.777 2.387 1.00 0.00 O ATOM 520 CB SER A 7 -7.735 1.532 2.357 1.00 0.00 C ATOM 521 OG SER A 7 -7.459 1.175 3.703 1.00 0.00 O ATOM 0 H SER A 7 -7.842 1.782 -0.066 1.00 0.00 H new ATOM 0 HA SER A 7 -6.631 -0.119 1.500 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.041 2.309 2.037 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.738 1.954 2.291 1.00 0.00 H new ATOM 0 HG SER A 7 -7.538 1.967 4.274 1.00 0.00 H new ATOM 527 N SER A 8 -9.899 -0.526 1.474 1.00 0.00 N ATOM 528 CA SER A 8 -10.945 -1.484 1.789 1.00 0.00 C ATOM 529 C SER A 8 -10.727 -2.791 1.028 1.00 0.00 C ATOM 530 O SER A 8 -10.809 -3.870 1.603 1.00 0.00 O ATOM 531 CB SER A 8 -12.319 -0.892 1.469 1.00 0.00 C ATOM 532 OG SER A 8 -12.364 -0.397 0.142 1.00 0.00 O ATOM 0 H SER A 8 -10.223 0.311 0.989 1.00 0.00 H new ATOM 0 HA SER A 8 -10.904 -1.704 2.856 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.087 -1.654 1.603 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.544 -0.087 2.169 1.00 0.00 H new ATOM 0 HG SER A 8 -11.979 0.504 0.116 1.00 0.00 H new ATOM 538 N SER A 9 -10.440 -2.684 -0.263 1.00 0.00 N ATOM 539 CA SER A 9 -10.204 -3.850 -1.109 1.00 0.00 C ATOM 540 C SER A 9 -8.908 -4.566 -0.725 1.00 0.00 C ATOM 541 O SER A 9 -8.860 -5.791 -0.717 1.00 0.00 O ATOM 542 CB SER A 9 -10.173 -3.419 -2.574 1.00 0.00 C ATOM 543 OG SER A 9 -11.355 -2.704 -2.903 1.00 0.00 O ATOM 0 H SER A 9 -10.364 -1.792 -0.752 1.00 0.00 H new ATOM 0 HA SER A 9 -11.019 -4.558 -0.960 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.299 -2.794 -2.758 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.079 -4.295 -3.216 1.00 0.00 H new ATOM 0 HG SER A 9 -11.224 -1.751 -2.716 1.00 0.00 H new ATOM 549 N CYS A 10 -7.873 -3.802 -0.404 1.00 0.00 N ATOM 550 CA CYS A 10 -6.586 -4.368 -0.014 1.00 0.00 C ATOM 551 C CYS A 10 -6.723 -5.179 1.271 1.00 0.00 C ATOM 552 O CYS A 10 -6.059 -6.193 1.448 1.00 0.00 O ATOM 553 CB CYS A 10 -5.536 -3.268 0.172 1.00 0.00 C ATOM 554 SG CYS A 10 -5.141 -2.322 -1.338 1.00 0.00 S ATOM 0 H CYS A 10 -7.899 -2.782 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.256 -5.029 -0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.888 -2.575 0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.619 -3.721 0.550 1.00 0.00 H new ATOM 559 N CYS A 11 -7.579 -4.727 2.170 1.00 0.00 N ATOM 560 CA CYS A 11 -7.787 -5.426 3.429 1.00 0.00 C ATOM 561 C CYS A 11 -8.789 -6.565 3.241 1.00 0.00 C ATOM 562 O CYS A 11 -8.607 -7.667 3.760 1.00 0.00 O ATOM 563 CB CYS A 11 -8.271 -4.447 4.501 1.00 0.00 C ATOM 564 SG CYS A 11 -8.357 -5.155 6.176 1.00 0.00 S ATOM 0 H CYS A 11 -8.140 -3.883 2.054 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.840 -5.854 3.758 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.604 -3.585 4.517 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.259 -4.081 4.223 1.00 0.00 H new ATOM 569 N LYS A 12 -9.843 -6.281 2.488 1.00 0.00 N ATOM 570 CA LYS A 12 -10.898 -7.247 2.202 1.00 0.00 C ATOM 571 C LYS A 12 -10.376 -8.417 1.385 1.00 0.00 C ATOM 572 O LYS A 12 -10.640 -9.580 1.699 1.00 0.00 O ATOM 573 CB LYS A 12 -12.009 -6.541 1.424 1.00 0.00 C ATOM 574 CG LYS A 12 -13.175 -7.413 1.000 1.00 0.00 C ATOM 575 CD LYS A 12 -14.253 -6.570 0.328 1.00 0.00 C ATOM 576 CE LYS A 12 -13.664 -5.682 -0.765 1.00 0.00 C ATOM 577 NZ LYS A 12 -14.677 -4.771 -1.365 1.00 0.00 N ATOM 0 H LYS A 12 -9.992 -5.369 2.055 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.276 -7.640 3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.394 -5.725 2.036 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.573 -6.091 0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.829 -8.186 0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.592 -7.922 1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.013 -7.223 -0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.750 -5.950 1.074 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.849 -5.090 -0.348 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.235 -6.309 -1.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.228 -4.189 -2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.443 -5.334 -1.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.069 -4.153 -0.626 1.00 0.00 H new ATOM 591 N TRP A 13 -9.658 -8.101 0.322 1.00 0.00 N ATOM 592 CA TRP A 13 -9.125 -9.116 -0.562 1.00 0.00 C ATOM 593 C TRP A 13 -7.600 -9.079 -0.601 1.00 0.00 C ATOM 594 O TRP A 13 -6.935 -10.091 -0.376 1.00 0.00 O ATOM 595 CB TRP A 13 -9.685 -8.906 -1.972 1.00 0.00 C ATOM 596 CG TRP A 13 -11.173 -9.062 -2.055 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.944 -9.967 -1.382 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.072 -8.285 -2.854 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.266 -9.795 -1.708 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.369 -8.770 -2.612 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.904 -7.225 -3.749 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.493 -8.232 -3.232 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.019 -6.692 -4.366 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.300 -7.195 -4.104 1.00 0.00 C ATOM 0 H TRP A 13 -9.431 -7.144 0.051 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.426 -10.092 -0.182 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.413 -7.909 -2.317 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.215 -9.618 -2.651 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.568 -10.710 -0.694 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.044 -10.341 -1.338 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.920 -6.830 -3.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.481 -8.619 -3.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.901 -5.874 -5.062 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.153 -6.755 -4.600 1.00 0.00 H new ATOM 615 N GLY A 14 -7.060 -7.908 -0.898 1.00 0.00 N ATOM 616 CA GLY A 14 -5.628 -7.732 -0.984 1.00 0.00 C ATOM 617 C GLY A 14 -5.248 -6.945 -2.217 1.00 0.00 C ATOM 618 O GLY A 14 -6.094 -6.696 -3.075 1.00 0.00 O ATOM 0 H GLY A 14 -7.600 -7.063 -1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.268 -7.215 -0.094 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.140 -8.706 -1.006 1.00 0.00 H new ATOM 622 N CYS A 15 -3.992 -6.537 -2.304 1.00 0.00 N ATOM 623 CA CYS A 15 -3.520 -5.754 -3.438 1.00 0.00 C ATOM 624 C CYS A 15 -2.077 -6.109 -3.783 1.00 0.00 C ATOM 625 O CYS A 15 -1.278 -6.449 -2.896 1.00 0.00 O ATOM 626 CB CYS A 15 -3.627 -4.257 -3.127 1.00 0.00 C ATOM 627 SG CYS A 15 -5.331 -3.666 -2.846 1.00 0.00 S ATOM 0 H CYS A 15 -3.279 -6.735 -1.602 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.148 -5.989 -4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.029 -4.038 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.192 -3.695 -3.953 1.00 0.00 H new ATOM 632 N SER A 16 -1.750 -6.032 -5.067 1.00 0.00 N ATOM 633 CA SER A 16 -0.411 -6.337 -5.545 1.00 0.00 C ATOM 634 C SER A 16 0.416 -5.065 -5.626 1.00 0.00 C ATOM 635 O SER A 16 -0.122 -3.959 -5.570 1.00 0.00 O ATOM 636 CB SER A 16 -0.475 -7.023 -6.908 1.00 0.00 C ATOM 637 OG SER A 16 -1.533 -7.961 -6.949 1.00 0.00 O ATOM 0 H SER A 16 -2.403 -5.758 -5.801 1.00 0.00 H new ATOM 0 HA SER A 16 0.066 -7.019 -4.841 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.614 -6.276 -7.690 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.471 -7.525 -7.112 1.00 0.00 H new ATOM 0 HG SER A 16 -2.372 -7.499 -7.154 1.00 0.00 H new ATOM 643 N LYS A 17 1.726 -5.235 -5.750 1.00 0.00 N ATOM 644 CA LYS A 17 2.659 -4.113 -5.833 1.00 0.00 C ATOM 645 C LYS A 17 2.236 -3.117 -6.890 1.00 0.00 C ATOM 646 O LYS A 17 2.345 -1.917 -6.695 1.00 0.00 O ATOM 647 CB LYS A 17 4.057 -4.631 -6.171 1.00 0.00 C ATOM 648 CG LYS A 17 5.109 -3.538 -6.333 1.00 0.00 C ATOM 649 CD LYS A 17 6.360 -4.073 -7.015 1.00 0.00 C ATOM 650 CE LYS A 17 7.324 -2.956 -7.400 1.00 0.00 C ATOM 651 NZ LYS A 17 7.975 -2.329 -6.217 1.00 0.00 N ATOM 0 H LYS A 17 2.173 -6.151 -5.796 1.00 0.00 H new ATOM 0 HA LYS A 17 2.663 -3.611 -4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.378 -5.315 -5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.005 -5.208 -7.094 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.696 -2.716 -6.918 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.370 -3.133 -5.355 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.864 -4.773 -6.349 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.076 -4.630 -7.908 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.091 -3.356 -8.063 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.785 -2.193 -7.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.919 -1.983 -6.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.396 -1.532 -5.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.066 -3.033 -5.457 1.00 0.00 H new ATOM 665 N SER A 18 1.765 -3.628 -8.003 1.00 0.00 N ATOM 666 CA SER A 18 1.331 -2.785 -9.107 1.00 0.00 C ATOM 667 C SER A 18 0.214 -1.828 -8.683 1.00 0.00 C ATOM 668 O SER A 18 0.320 -0.607 -8.858 1.00 0.00 O ATOM 669 CB SER A 18 0.875 -3.676 -10.260 1.00 0.00 C ATOM 670 OG SER A 18 0.613 -4.992 -9.793 1.00 0.00 O ATOM 0 H SER A 18 1.670 -4.629 -8.174 1.00 0.00 H new ATOM 0 HA SER A 18 2.170 -2.168 -9.429 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.023 -3.260 -10.717 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.643 -3.703 -11.033 1.00 0.00 H new ATOM 0 HG SER A 18 -0.268 -5.018 -9.364 1.00 0.00 H new ATOM 676 N GLU A 19 -0.843 -2.391 -8.113 1.00 0.00 N ATOM 677 CA GLU A 19 -1.992 -1.621 -7.656 1.00 0.00 C ATOM 678 C GLU A 19 -1.586 -0.606 -6.603 1.00 0.00 C ATOM 679 O GLU A 19 -2.044 0.536 -6.610 1.00 0.00 O ATOM 680 CB GLU A 19 -3.057 -2.547 -7.055 1.00 0.00 C ATOM 681 CG GLU A 19 -3.623 -3.580 -8.018 1.00 0.00 C ATOM 682 CD GLU A 19 -2.804 -4.853 -8.050 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.680 -4.828 -8.592 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.263 -5.869 -7.491 1.00 0.00 O ATOM 0 H GLU A 19 -0.928 -3.395 -7.954 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.399 -1.100 -8.523 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.625 -3.067 -6.200 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.877 -1.937 -6.676 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.647 -3.818 -7.730 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.665 -3.153 -9.020 1.00 0.00 H new ATOM 691 N ILE A 20 -0.747 -1.043 -5.682 1.00 0.00 N ATOM 692 CA ILE A 20 -0.302 -0.195 -4.593 1.00 0.00 C ATOM 693 C ILE A 20 0.650 0.907 -5.061 1.00 0.00 C ATOM 694 O ILE A 20 0.487 2.071 -4.692 1.00 0.00 O ATOM 695 CB ILE A 20 0.372 -1.051 -3.506 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.525 -2.229 -3.122 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.661 -0.209 -2.285 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.093 -3.158 -2.098 1.00 0.00 C ATOM 0 H ILE A 20 -0.358 -1.986 -5.667 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.184 0.297 -4.183 1.00 0.00 H new ATOM 0 HB ILE A 20 1.310 -1.438 -3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.466 -1.844 -2.729 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.764 -2.800 -4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.138 -0.825 -1.523 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.326 0.611 -2.557 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.272 0.196 -1.893 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.601 -3.968 -1.876 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.019 -3.573 -2.495 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.306 -2.603 -1.185 1.00 0.00 H new ATOM 710 N SER A 21 1.636 0.545 -5.870 1.00 0.00 N ATOM 711 CA SER A 21 2.606 1.508 -6.372 1.00 0.00 C ATOM 712 C SER A 21 1.941 2.589 -7.226 1.00 0.00 C ATOM 713 O SER A 21 2.476 3.689 -7.373 1.00 0.00 O ATOM 714 CB SER A 21 3.699 0.808 -7.181 1.00 0.00 C ATOM 715 OG SER A 21 4.450 -0.067 -6.359 1.00 0.00 O ATOM 0 H SER A 21 1.785 -0.411 -6.193 1.00 0.00 H new ATOM 0 HA SER A 21 3.057 1.990 -5.505 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.249 0.248 -8.001 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.359 1.551 -7.628 1.00 0.00 H new ATOM 0 HG SER A 21 3.977 -0.921 -6.272 1.00 0.00 H new ATOM 721 N SER A 22 0.776 2.268 -7.786 1.00 0.00 N ATOM 722 CA SER A 22 0.043 3.211 -8.628 1.00 0.00 C ATOM 723 C SER A 22 -0.412 4.445 -7.849 1.00 0.00 C ATOM 724 O SER A 22 -0.864 5.425 -8.437 1.00 0.00 O ATOM 725 CB SER A 22 -1.162 2.522 -9.271 1.00 0.00 C ATOM 726 OG SER A 22 -0.754 1.460 -10.119 1.00 0.00 O ATOM 0 H SER A 22 0.320 1.363 -7.672 1.00 0.00 H new ATOM 0 HA SER A 22 0.726 3.549 -9.407 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.822 2.137 -8.493 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.736 3.249 -9.845 1.00 0.00 H new ATOM 0 HG SER A 22 -0.188 0.839 -9.616 1.00 0.00 H new ATOM 732 N LEU A 23 -0.304 4.386 -6.533 1.00 0.00 N ATOM 733 CA LEU A 23 -0.711 5.503 -5.684 1.00 0.00 C ATOM 734 C LEU A 23 0.395 6.552 -5.520 1.00 0.00 C ATOM 735 O LEU A 23 0.164 7.605 -4.921 1.00 0.00 O ATOM 736 CB LEU A 23 -1.139 4.990 -4.312 1.00 0.00 C ATOM 737 CG LEU A 23 -2.550 4.410 -4.247 1.00 0.00 C ATOM 738 CD1 LEU A 23 -2.870 3.969 -2.829 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.571 5.429 -4.730 1.00 0.00 C ATOM 0 H LEU A 23 0.061 3.580 -6.026 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.551 5.989 -6.180 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.433 4.224 -3.992 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.067 5.809 -3.597 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.598 3.541 -4.903 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.879 3.557 -2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.156 3.207 -2.515 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.805 4.826 -2.158 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.570 4.997 -4.676 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.525 6.317 -4.099 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.350 5.705 -5.761 1.00 0.00 H new ATOM 751 N CYS A 24 1.588 6.268 -6.024 1.00 0.00 N ATOM 752 CA CYS A 24 2.702 7.204 -5.895 1.00 0.00 C ATOM 753 C CYS A 24 2.942 7.999 -7.174 1.00 0.00 C ATOM 754 O CYS A 24 2.078 7.968 -8.067 1.00 0.00 O ATOM 755 CB CYS A 24 3.974 6.464 -5.528 1.00 0.00 C ATOM 756 SG CYS A 24 3.895 5.573 -3.950 1.00 0.00 S ATOM 757 OXT CYS A 24 4.023 8.639 -7.272 1.00 0.00 O ATOM 0 H CYS A 24 1.811 5.406 -6.522 1.00 0.00 H new ATOM 0 HA CYS A 24 2.433 7.905 -5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.208 5.754 -6.321 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.796 7.178 -5.487 1.00 0.00 H new