USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 MET CE :methyl 159:sc= -0.178 (180deg=-0.809) USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.597 USER MOD Set 1.3: B 5 TYR OH : rot -100:sc= 0.529 USER MOD Single : A 7 GLN :FLIP amide:sc=-0.00593 F(o=-1.4,f=-0.0059) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.187 USER MOD Single : A 16 SER OG : rot -74:sc= 1.09 USER MOD Single : A 21 SER OG : rot 95:sc= 0.0322 USER MOD Single : B 21 THR OG1 : rot 68:sc= 0.395 USER MOD Single : B 25 SER OG : rot 20:sc= 0.527 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 3.018 -11.555 -1.454 1.00 0.00 N ATOM 62 CA TYR B 5 2.335 -11.135 -0.237 1.00 0.00 C ATOM 63 C TYR B 5 1.595 -9.816 -0.464 1.00 0.00 C ATOM 64 O TYR B 5 2.041 -8.969 -1.242 1.00 0.00 O ATOM 65 CB TYR B 5 3.333 -11.004 0.927 1.00 0.00 C ATOM 66 CG TYR B 5 4.347 -9.883 0.772 1.00 0.00 C ATOM 67 CD1 TYR B 5 4.007 -8.565 1.059 1.00 0.00 C ATOM 68 CD2 TYR B 5 5.645 -10.145 0.348 1.00 0.00 C ATOM 69 CE1 TYR B 5 4.924 -7.543 0.922 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.569 -9.125 0.210 1.00 0.00 C ATOM 71 CZ TYR B 5 6.203 -7.827 0.497 1.00 0.00 C ATOM 72 OH TYR B 5 7.113 -6.806 0.353 1.00 0.00 O ATOM 0 HA TYR B 5 1.602 -11.898 0.026 1.00 0.00 H new ATOM 0 HB2 TYR B 5 2.775 -10.845 1.850 1.00 0.00 H new ATOM 0 HB3 TYR B 5 3.868 -11.947 1.036 1.00 0.00 H new ATOM 0 HD1 TYR B 5 3.006 -8.337 1.395 1.00 0.00 H new ATOM 0 HD2 TYR B 5 5.936 -11.160 0.123 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.640 -6.526 1.147 1.00 0.00 H new ATOM 0 HE2 TYR B 5 7.573 -9.344 -0.121 1.00 0.00 H new ATOM 0 HH TYR B 5 7.178 -6.556 -0.592 1.00 0.00 H new ATOM 82 N GLY B 6 0.474 -9.651 0.215 1.00 0.00 N ATOM 83 CA GLY B 6 -0.301 -8.441 0.072 1.00 0.00 C ATOM 84 C GLY B 6 -1.276 -8.264 1.213 1.00 0.00 C ATOM 85 O GLY B 6 -1.891 -9.227 1.665 1.00 0.00 O ATOM 0 H GLY B 6 0.086 -10.335 0.864 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.369 -7.582 0.029 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.846 -8.467 -0.872 1.00 0.00 H new ATOM 89 N VAL B 7 -1.412 -7.035 1.684 1.00 0.00 N ATOM 90 CA VAL B 7 -2.321 -6.738 2.776 1.00 0.00 C ATOM 91 C VAL B 7 -3.410 -5.783 2.309 1.00 0.00 C ATOM 92 O VAL B 7 -3.141 -4.819 1.591 1.00 0.00 O ATOM 93 CB VAL B 7 -1.577 -6.151 3.999 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.743 -4.937 3.609 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.549 -5.798 5.116 1.00 0.00 C ATOM 0 H VAL B 7 -0.903 -6.227 1.326 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.779 -7.676 3.090 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.899 -6.920 4.369 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.233 -4.548 4.490 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.005 -5.227 2.861 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.394 -4.166 3.196 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.998 -5.388 5.962 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.264 -5.058 4.756 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -3.082 -6.695 5.431 1.00 0.00 H new ATOM 105 N ARG B 8 -4.638 -6.069 2.706 1.00 0.00 N ATOM 106 CA ARG B 8 -5.774 -5.242 2.323 1.00 0.00 C ATOM 107 C ARG B 8 -5.683 -3.877 2.985 1.00 0.00 C ATOM 108 O ARG B 8 -5.547 -3.773 4.204 1.00 0.00 O ATOM 109 CB ARG B 8 -7.088 -5.933 2.684 1.00 0.00 C ATOM 110 CG ARG B 8 -7.381 -7.146 1.819 1.00 0.00 C ATOM 111 CD ARG B 8 -8.675 -7.829 2.222 1.00 0.00 C ATOM 112 NE ARG B 8 -9.031 -8.904 1.297 1.00 0.00 N ATOM 113 CZ ARG B 8 -10.089 -9.701 1.441 1.00 0.00 C ATOM 114 NH1 ARG B 8 -10.887 -9.571 2.497 1.00 0.00 N ATOM 115 NH2 ARG B 8 -10.346 -10.625 0.522 1.00 0.00 N ATOM 0 H ARG B 8 -4.876 -6.868 3.294 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.751 -5.101 1.242 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -7.055 -6.239 3.730 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.906 -5.219 2.587 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.442 -6.841 0.774 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -6.557 -7.855 1.897 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.574 -8.234 3.229 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.480 -7.094 2.253 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.429 -9.054 0.487 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.690 -8.859 3.200 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -11.696 -10.183 2.603 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.735 -10.722 -0.289 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -11.155 -11.238 0.627 1.00 0.00 H new ATOM 129 N LEU B 9 -5.740 -2.837 2.168 1.00 0.00 N ATOM 130 CA LEU B 9 -5.644 -1.467 2.652 1.00 0.00 C ATOM 131 C LEU B 9 -6.716 -0.615 1.998 1.00 0.00 C ATOM 132 O LEU B 9 -6.962 -0.742 0.800 1.00 0.00 O ATOM 133 CB LEU B 9 -4.265 -0.895 2.318 1.00 0.00 C ATOM 134 CG LEU B 9 -3.080 -1.759 2.742 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.799 -1.260 2.092 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.945 -1.764 4.253 1.00 0.00 C ATOM 0 H LEU B 9 -5.853 -2.916 1.157 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.786 -1.461 3.733 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.208 -0.733 1.242 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.170 0.081 2.793 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.258 -2.781 2.408 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.964 -1.887 2.405 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.900 -1.305 1.008 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.614 -0.230 2.397 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.096 -2.384 4.540 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.787 -0.745 4.608 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.855 -2.166 4.698 1.00 0.00 H new ATOM 148 N CYS B 10 -7.355 0.243 2.777 1.00 0.00 N ATOM 149 CA CYS B 10 -8.408 1.097 2.254 1.00 0.00 C ATOM 150 C CYS B 10 -8.339 2.497 2.857 1.00 0.00 C ATOM 151 O CYS B 10 -8.103 2.657 4.054 1.00 0.00 O ATOM 152 CB CYS B 10 -9.782 0.481 2.542 1.00 0.00 C ATOM 153 SG CYS B 10 -10.039 -1.160 1.788 1.00 0.00 S ATOM 0 H CYS B 10 -7.163 0.366 3.771 1.00 0.00 H new ATOM 0 HA CYS B 10 -8.264 1.179 1.177 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.911 0.397 3.621 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.555 1.159 2.181 1.00 0.00 H new ATOM 158 N GLY B 11 -8.559 3.502 2.015 1.00 0.00 N ATOM 159 CA GLY B 11 -8.551 4.885 2.458 1.00 0.00 C ATOM 160 C GLY B 11 -7.299 5.297 3.211 1.00 0.00 C ATOM 161 O GLY B 11 -6.182 5.129 2.721 1.00 0.00 O ATOM 0 H GLY B 11 -8.745 3.380 1.020 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.667 5.532 1.589 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.417 5.053 3.098 1.00 0.00 H new ATOM 165 N ARG B 12 -7.508 5.851 4.402 1.00 0.00 N ATOM 166 CA ARG B 12 -6.426 6.330 5.263 1.00 0.00 C ATOM 167 C ARG B 12 -5.418 5.224 5.545 1.00 0.00 C ATOM 168 O ARG B 12 -4.211 5.464 5.570 1.00 0.00 O ATOM 169 CB ARG B 12 -6.966 6.847 6.607 1.00 0.00 C ATOM 170 CG ARG B 12 -8.290 7.602 6.534 1.00 0.00 C ATOM 171 CD ARG B 12 -9.479 6.647 6.470 1.00 0.00 C ATOM 172 NE ARG B 12 -9.428 5.636 7.527 1.00 0.00 N ATOM 173 CZ ARG B 12 -9.771 5.851 8.799 1.00 0.00 C ATOM 174 NH1 ARG B 12 -10.275 7.026 9.172 1.00 0.00 N ATOM 175 NH2 ARG B 12 -9.619 4.885 9.693 1.00 0.00 N ATOM 0 H ARG B 12 -8.438 5.982 4.801 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.939 7.145 4.728 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.088 5.999 7.281 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.217 7.503 7.052 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -8.389 8.249 7.406 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -8.293 8.247 5.656 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -10.405 7.215 6.556 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -9.496 6.154 5.498 1.00 0.00 H new ATOM 0 HE ARG B 12 -9.108 4.701 7.274 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -10.401 7.768 8.484 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -10.535 7.183 10.146 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -9.241 3.981 9.408 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -9.880 5.045 10.666 1.00 0.00 H new ATOM 189 N GLU B 13 -5.931 4.024 5.770 1.00 0.00 N ATOM 190 CA GLU B 13 -5.107 2.867 6.069 1.00 0.00 C ATOM 191 C GLU B 13 -4.130 2.598 4.934 1.00 0.00 C ATOM 192 O GLU B 13 -2.954 2.318 5.167 1.00 0.00 O ATOM 193 CB GLU B 13 -5.995 1.645 6.302 1.00 0.00 C ATOM 194 CG GLU B 13 -6.725 1.635 7.645 1.00 0.00 C ATOM 195 CD GLU B 13 -7.865 2.645 7.764 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.184 3.346 6.777 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.452 2.742 8.860 1.00 0.00 O ATOM 0 H GLU B 13 -6.932 3.827 5.750 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.534 3.070 6.974 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.733 1.591 5.502 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.381 0.747 6.230 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.125 0.636 7.818 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.002 1.830 8.437 1.00 0.00 H new ATOM 204 N PHE B 14 -4.622 2.709 3.706 1.00 0.00 N ATOM 205 CA PHE B 14 -3.795 2.503 2.526 1.00 0.00 C ATOM 206 C PHE B 14 -2.662 3.520 2.505 1.00 0.00 C ATOM 207 O PHE B 14 -1.495 3.167 2.351 1.00 0.00 O ATOM 208 CB PHE B 14 -4.642 2.626 1.255 1.00 0.00 C ATOM 209 CG PHE B 14 -3.846 2.543 -0.018 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.966 1.495 -0.235 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.974 3.518 -0.992 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.232 1.421 -1.401 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.242 3.449 -2.162 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.371 2.398 -2.365 1.00 0.00 C ATOM 0 H PHE B 14 -5.594 2.942 3.502 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.370 1.500 2.563 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.394 1.837 1.254 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.176 3.576 1.277 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.853 0.728 0.517 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.654 4.342 -0.836 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.549 0.599 -1.559 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.351 4.215 -2.915 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.798 2.340 -3.279 1.00 0.00 H new ATOM 224 N ILE B 15 -3.026 4.781 2.684 1.00 0.00 N ATOM 225 CA ILE B 15 -2.061 5.872 2.704 1.00 0.00 C ATOM 226 C ILE B 15 -1.035 5.668 3.816 1.00 0.00 C ATOM 227 O ILE B 15 0.167 5.840 3.606 1.00 0.00 O ATOM 228 CB ILE B 15 -2.771 7.244 2.875 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.276 7.772 1.525 1.00 0.00 C ATOM 230 CG2 ILE B 15 -1.859 8.272 3.533 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.410 6.970 0.927 1.00 0.00 C ATOM 0 H ILE B 15 -3.993 5.077 2.819 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.541 5.872 1.746 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.626 7.084 3.532 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -3.604 8.804 1.651 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.445 7.786 0.820 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.391 9.218 3.635 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.560 7.915 4.519 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -0.972 8.419 2.916 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -4.705 7.411 -0.025 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -4.083 5.943 0.765 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -5.260 6.977 1.609 1.00 0.00 H new ATOM 243 N ARG B 16 -1.508 5.294 4.999 1.00 0.00 N ATOM 244 CA ARG B 16 -0.620 5.078 6.131 1.00 0.00 C ATOM 245 C ARG B 16 0.321 3.904 5.901 1.00 0.00 C ATOM 246 O ARG B 16 1.482 3.962 6.289 1.00 0.00 O ATOM 247 CB ARG B 16 -1.413 4.891 7.422 1.00 0.00 C ATOM 248 CG ARG B 16 -1.910 6.203 8.010 1.00 0.00 C ATOM 249 CD ARG B 16 -0.748 7.145 8.312 1.00 0.00 C ATOM 250 NE ARG B 16 -0.803 8.380 7.523 1.00 0.00 N ATOM 251 CZ ARG B 16 -1.680 9.365 7.721 1.00 0.00 C ATOM 252 NH1 ARG B 16 -2.575 9.286 8.705 1.00 0.00 N ATOM 253 NH2 ARG B 16 -1.649 10.438 6.943 1.00 0.00 N ATOM 0 H ARG B 16 -2.496 5.135 5.197 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.006 5.973 6.231 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.266 4.241 7.227 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -0.787 4.384 8.156 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.597 6.681 7.312 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -2.470 6.006 8.924 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.755 7.395 9.373 1.00 0.00 H new ATOM 0 HD3 ARG B 16 0.192 6.632 8.111 1.00 0.00 H new ATOM 0 HE ARG B 16 -0.124 8.493 6.771 1.00 0.00 H new ATOM 0 HH11 ARG B 16 -2.593 8.468 9.314 1.00 0.00 H new ATOM 0 HH12 ARG B 16 -3.242 10.044 8.850 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -0.957 10.507 6.197 1.00 0.00 H new ATOM 0 HH22 ARG B 16 -2.318 11.194 7.090 1.00 0.00 H new ATOM 267 N ALA B 17 -0.169 2.846 5.269 1.00 0.00 N ATOM 268 CA ALA B 17 0.662 1.677 4.996 1.00 0.00 C ATOM 269 C ALA B 17 1.783 2.024 4.022 1.00 0.00 C ATOM 270 O ALA B 17 2.915 1.554 4.165 1.00 0.00 O ATOM 271 CB ALA B 17 -0.183 0.540 4.455 1.00 0.00 C ATOM 0 H ALA B 17 -1.131 2.771 4.937 1.00 0.00 H new ATOM 0 HA ALA B 17 1.116 1.354 5.933 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.452 -0.323 4.257 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.943 0.271 5.188 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.667 0.854 3.530 1.00 0.00 H new ATOM 277 N VAL B 18 1.471 2.870 3.049 1.00 0.00 N ATOM 278 CA VAL B 18 2.453 3.308 2.067 1.00 0.00 C ATOM 279 C VAL B 18 3.519 4.133 2.770 1.00 0.00 C ATOM 280 O VAL B 18 4.715 3.978 2.522 1.00 0.00 O ATOM 281 CB VAL B 18 1.791 4.142 0.944 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.827 4.641 -0.045 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.730 3.326 0.225 1.00 0.00 C ATOM 0 H VAL B 18 0.541 3.268 2.919 1.00 0.00 H new ATOM 0 HA VAL B 18 2.904 2.430 1.605 1.00 0.00 H new ATOM 0 HB VAL B 18 1.314 5.006 1.406 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.335 5.224 -0.824 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.553 5.267 0.473 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.338 3.791 -0.496 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.277 3.930 -0.561 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.189 2.441 -0.217 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.038 3.020 0.936 1.00 0.00 H new ATOM 293 N ILE B 19 3.068 4.984 3.675 1.00 0.00 N ATOM 294 CA ILE B 19 3.971 5.820 4.452 1.00 0.00 C ATOM 295 C ILE B 19 4.764 4.965 5.427 1.00 0.00 C ATOM 296 O ILE B 19 5.944 5.208 5.654 1.00 0.00 O ATOM 297 CB ILE B 19 3.214 6.935 5.194 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.580 7.873 4.172 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.141 7.707 6.123 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.531 8.308 3.079 1.00 0.00 C ATOM 0 H ILE B 19 2.080 5.116 3.891 1.00 0.00 H new ATOM 0 HA ILE B 19 4.663 6.303 3.761 1.00 0.00 H new ATOM 0 HB ILE B 19 2.436 6.484 5.810 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.722 7.377 3.719 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.203 8.757 4.687 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.577 8.488 6.633 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.567 7.026 6.860 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.944 8.160 5.542 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.012 8.973 2.389 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.378 8.833 3.521 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.889 7.432 2.538 1.00 0.00 H new ATOM 312 N PHE B 20 4.111 3.938 5.963 1.00 0.00 N ATOM 313 CA PHE B 20 4.751 3.001 6.879 1.00 0.00 C ATOM 314 C PHE B 20 5.967 2.397 6.200 1.00 0.00 C ATOM 315 O PHE B 20 7.020 2.223 6.808 1.00 0.00 O ATOM 316 CB PHE B 20 3.777 1.887 7.267 1.00 0.00 C ATOM 317 CG PHE B 20 3.286 1.961 8.683 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.887 3.166 9.236 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.220 0.817 9.455 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.432 3.226 10.540 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.767 0.867 10.756 1.00 0.00 C ATOM 322 CZ PHE B 20 2.371 2.074 11.302 1.00 0.00 C ATOM 0 H PHE B 20 3.129 3.733 5.776 1.00 0.00 H new ATOM 0 HA PHE B 20 5.053 3.532 7.782 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.919 1.920 6.595 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.265 0.924 7.114 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.932 4.068 8.643 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.527 -0.129 9.034 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.125 4.171 10.963 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.721 -0.035 11.348 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.015 2.117 12.321 1.00 0.00 H new ATOM 332 N THR B 21 5.798 2.110 4.917 1.00 0.00 N ATOM 333 CA THR B 21 6.855 1.554 4.098 1.00 0.00 C ATOM 334 C THR B 21 8.022 2.544 3.989 1.00 0.00 C ATOM 335 O THR B 21 9.188 2.157 4.023 1.00 0.00 O ATOM 336 CB THR B 21 6.310 1.210 2.695 1.00 0.00 C ATOM 337 OG1 THR B 21 5.222 0.281 2.812 1.00 0.00 O ATOM 338 CG2 THR B 21 7.398 0.615 1.818 1.00 0.00 C ATOM 0 H THR B 21 4.921 2.258 4.418 1.00 0.00 H new ATOM 0 HA THR B 21 7.220 0.640 4.567 1.00 0.00 H new ATOM 0 HB THR B 21 5.959 2.131 2.229 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.457 0.725 3.234 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.987 0.382 0.836 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.211 1.333 1.710 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.778 -0.297 2.278 1.00 0.00 H new ATOM 346 N CYS B 22 7.689 3.826 3.884 1.00 0.00 N ATOM 347 CA CYS B 22 8.691 4.883 3.794 1.00 0.00 C ATOM 348 C CYS B 22 9.193 5.296 5.179 1.00 0.00 C ATOM 349 O CYS B 22 10.096 6.123 5.298 1.00 0.00 O ATOM 350 CB CYS B 22 8.121 6.104 3.062 1.00 0.00 C ATOM 351 SG CYS B 22 8.244 5.997 1.246 1.00 0.00 S ATOM 0 H CYS B 22 6.726 4.160 3.859 1.00 0.00 H new ATOM 0 HA CYS B 22 9.535 4.488 3.228 1.00 0.00 H new ATOM 0 HB2 CYS B 22 7.074 6.226 3.339 1.00 0.00 H new ATOM 0 HB3 CYS B 22 8.647 6.997 3.400 1.00 0.00 H new ATOM 356 N GLY B 23 8.590 4.736 6.221 1.00 0.00 N ATOM 357 CA GLY B 23 8.969 5.071 7.582 1.00 0.00 C ATOM 358 C GLY B 23 8.302 6.347 8.063 1.00 0.00 C ATOM 359 O GLY B 23 7.828 6.425 9.195 1.00 0.00 O ATOM 0 H GLY B 23 7.839 4.050 6.147 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.700 4.249 8.246 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.052 5.185 7.639 1.00 0.00 H new ATOM 363 N GLY B 24 8.266 7.342 7.192 1.00 0.00 N ATOM 364 CA GLY B 24 7.659 8.615 7.517 1.00 0.00 C ATOM 365 C GLY B 24 7.711 9.560 6.338 1.00 0.00 C ATOM 366 O GLY B 24 8.645 9.501 5.540 1.00 0.00 O ATOM 0 H GLY B 24 8.653 7.288 6.250 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.623 8.461 7.818 1.00 0.00 H new ATOM 0 HA3 GLY B 24 8.175 9.061 8.367 1.00 0.00 H new ATOM 370 N SER B 25 6.711 10.420 6.209 1.00 0.00 N ATOM 371 CA SER B 25 6.670 11.360 5.101 1.00 0.00 C ATOM 372 C SER B 25 5.789 12.559 5.450 1.00 0.00 C ATOM 373 O SER B 25 5.587 12.874 6.623 1.00 0.00 O ATOM 374 CB SER B 25 6.151 10.654 3.840 1.00 0.00 C ATOM 375 OG SER B 25 6.372 11.433 2.672 1.00 0.00 O ATOM 0 H SER B 25 5.923 10.486 6.853 1.00 0.00 H new ATOM 0 HA SER B 25 7.678 11.726 4.908 1.00 0.00 H new ATOM 0 HB2 SER B 25 6.647 9.689 3.733 1.00 0.00 H new ATOM 0 HB3 SER B 25 5.085 10.454 3.948 1.00 0.00 H new ATOM 0 HG SER B 25 7.073 12.095 2.848 1.00 0.00 H new ATOM 381 N ARG B 26 5.281 13.225 4.423 1.00 0.00 N ATOM 382 CA ARG B 26 4.428 14.393 4.594 1.00 0.00 C ATOM 383 C ARG B 26 2.978 13.962 4.799 1.00 0.00 C ATOM 384 O ARG B 26 2.236 14.567 5.573 1.00 0.00 O ATOM 385 CB ARG B 26 4.556 15.302 3.357 1.00 0.00 C ATOM 386 CG ARG B 26 3.958 16.699 3.518 1.00 0.00 C ATOM 387 CD ARG B 26 2.440 16.685 3.453 1.00 0.00 C ATOM 388 NE ARG B 26 1.941 16.217 2.157 1.00 0.00 N ATOM 389 CZ ARG B 26 0.681 15.834 1.943 1.00 0.00 C ATOM 390 NH1 ARG B 26 -0.180 15.791 2.956 1.00 0.00 N ATOM 391 NH2 ARG B 26 0.291 15.471 0.725 1.00 0.00 N ATOM 0 H ARG B 26 5.448 12.972 3.449 1.00 0.00 H new ATOM 0 HA ARG B 26 4.744 14.948 5.477 1.00 0.00 H new ATOM 0 HB2 ARG B 26 5.612 15.402 3.106 1.00 0.00 H new ATOM 0 HB3 ARG B 26 4.072 14.811 2.512 1.00 0.00 H new ATOM 0 HG2 ARG B 26 4.275 17.120 4.472 1.00 0.00 H new ATOM 0 HG3 ARG B 26 4.347 17.351 2.736 1.00 0.00 H new ATOM 0 HD2 ARG B 26 2.051 16.042 4.243 1.00 0.00 H new ATOM 0 HD3 ARG B 26 2.062 17.689 3.644 1.00 0.00 H new ATOM 0 HE ARG B 26 2.594 16.182 1.374 1.00 0.00 H new ATOM 0 HH11 ARG B 26 0.123 16.051 3.895 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -1.144 15.498 2.794 1.00 0.00 H new ATOM 0 HH21 ARG B 26 0.956 15.485 -0.049 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -0.673 15.179 0.564 1.00 0.00 H new ATOM 405 N TRP B 27 2.585 12.924 4.083 1.00 0.00 N ATOM 406 CA TRP B 27 1.232 12.402 4.158 1.00 0.00 C ATOM 407 C TRP B 27 1.214 11.087 4.924 1.00 0.00 C ATOM 408 O TRP B 27 0.122 10.498 5.074 1.00 0.00 O ATOM 409 CB TRP B 27 0.645 12.229 2.745 1.00 0.00 C ATOM 410 CG TRP B 27 1.547 11.510 1.776 1.00 0.00 C ATOM 411 CD1 TRP B 27 2.785 11.908 1.352 1.00 0.00 C ATOM 412 CD2 TRP B 27 1.266 10.286 1.084 1.00 0.00 C ATOM 413 NE1 TRP B 27 3.299 10.996 0.468 1.00 0.00 N ATOM 414 CE2 TRP B 27 2.384 9.994 0.280 1.00 0.00 C ATOM 415 CE3 TRP B 27 0.183 9.404 1.072 1.00 0.00 C ATOM 416 CZ2 TRP B 27 2.449 8.861 -0.525 1.00 0.00 C ATOM 417 CZ3 TRP B 27 0.248 8.281 0.271 1.00 0.00 C ATOM 418 CH2 TRP B 27 1.374 8.017 -0.517 1.00 0.00 C ATOM 419 OXT TRP B 27 2.291 10.662 5.384 1.00 0.00 O ATOM 0 H TRP B 27 3.192 12.421 3.436 1.00 0.00 H new ATOM 0 HA TRP B 27 0.609 13.116 4.697 1.00 0.00 H new ATOM 0 HB2 TRP B 27 -0.295 11.682 2.821 1.00 0.00 H new ATOM 0 HB3 TRP B 27 0.410 13.213 2.340 1.00 0.00 H new ATOM 0 HD1 TRP B 27 3.285 12.811 1.668 1.00 0.00 H new ATOM 0 HE1 TRP B 27 4.215 11.054 0.022 1.00 0.00 H new ATOM 0 HE3 TRP B 27 -0.690 9.597 1.678 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 3.317 8.656 -1.134 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -0.585 7.594 0.252 1.00 0.00 H new ATOM 0 HH2 TRP B 27 1.394 7.129 -1.131 1.00 0.00 H new ATOM 445 N ASP A 5 -3.188 -2.972 -10.608 1.00 0.00 N ATOM 446 CA ASP A 5 -2.872 -4.242 -9.955 1.00 0.00 C ATOM 447 C ASP A 5 -2.021 -3.978 -8.705 1.00 0.00 C ATOM 448 O ASP A 5 -0.865 -4.380 -8.590 1.00 0.00 O ATOM 449 CB ASP A 5 -2.174 -5.150 -10.969 1.00 0.00 C ATOM 450 CG ASP A 5 -1.505 -6.384 -10.376 1.00 0.00 C ATOM 451 OD1 ASP A 5 -2.185 -7.167 -9.692 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.289 -6.566 -10.601 1.00 0.00 O ATOM 0 HA ASP A 5 -3.776 -4.750 -9.619 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.906 -5.473 -11.709 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.421 -4.566 -11.499 1.00 0.00 H new ATOM 457 N LEU A 6 -2.634 -3.259 -7.787 1.00 0.00 N ATOM 458 CA LEU A 6 -2.029 -2.867 -6.527 1.00 0.00 C ATOM 459 C LEU A 6 -3.036 -2.050 -5.727 1.00 0.00 C ATOM 460 O LEU A 6 -3.679 -2.565 -4.819 1.00 0.00 O ATOM 461 CB LEU A 6 -0.753 -2.046 -6.760 1.00 0.00 C ATOM 462 CG LEU A 6 -0.018 -1.600 -5.493 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.383 -2.801 -4.654 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.203 -0.771 -5.856 1.00 0.00 C ATOM 0 H LEU A 6 -3.590 -2.922 -7.898 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.753 -3.764 -5.973 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.068 -2.636 -7.368 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.012 -1.160 -7.340 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.694 -0.983 -4.901 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.904 -2.462 -3.759 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.509 -3.358 -4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.042 -3.447 -5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.716 -0.461 -4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.879 -1.368 -6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.891 0.111 -6.415 1.00 0.00 H new ATOM 476 N GLN A 7 -3.185 -0.781 -6.093 1.00 0.00 N ATOM 477 CA GLN A 7 -4.124 0.114 -5.422 1.00 0.00 C ATOM 478 C GLN A 7 -5.559 -0.349 -5.636 1.00 0.00 C ATOM 479 O GLN A 7 -6.345 -0.450 -4.695 1.00 0.00 O ATOM 480 CB GLN A 7 -3.963 1.538 -5.957 1.00 0.00 C ATOM 481 CG GLN A 7 -4.805 2.566 -5.217 1.00 0.00 C ATOM 482 CD GLN A 7 -4.724 3.957 -5.819 1.00 0.00 C ATOM 483 OE1 GLN A 7 -4.150 4.069 -7.009 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -5.194 4.924 -5.227 1.00 0.00 N flip ATOM 0 H GLN A 7 -2.665 -0.346 -6.855 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.906 0.098 -4.354 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.914 1.825 -5.891 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.232 1.553 -7.013 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.845 2.239 -5.214 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.482 2.609 -4.177 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.628 4.800 -4.312 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.150 5.851 -5.650 1.00 0.00 H new ATOM 493 N THR A 8 -5.887 -0.624 -6.888 1.00 0.00 N ATOM 494 CA THR A 8 -7.219 -1.072 -7.266 1.00 0.00 C ATOM 495 C THR A 8 -7.623 -2.352 -6.532 1.00 0.00 C ATOM 496 O THR A 8 -8.751 -2.471 -6.058 1.00 0.00 O ATOM 497 CB THR A 8 -7.289 -1.279 -8.794 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.205 -0.009 -9.449 1.00 0.00 O ATOM 499 CG2 THR A 8 -8.558 -1.992 -9.226 1.00 0.00 C ATOM 0 H THR A 8 -5.238 -0.543 -7.671 1.00 0.00 H new ATOM 0 HA THR A 8 -7.927 -0.297 -6.973 1.00 0.00 H new ATOM 0 HB THR A 8 -6.449 -1.912 -9.079 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.247 -0.138 -10.420 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.557 -2.112 -10.309 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.604 -2.973 -8.752 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.426 -1.404 -8.927 1.00 0.00 H new ATOM 507 N LEU A 9 -6.711 -3.308 -6.437 1.00 0.00 N ATOM 508 CA LEU A 9 -7.014 -4.562 -5.762 1.00 0.00 C ATOM 509 C LEU A 9 -6.609 -4.538 -4.287 1.00 0.00 C ATOM 510 O LEU A 9 -6.561 -5.582 -3.639 1.00 0.00 O ATOM 511 CB LEU A 9 -6.352 -5.741 -6.498 1.00 0.00 C ATOM 512 CG LEU A 9 -4.835 -5.660 -6.722 1.00 0.00 C ATOM 513 CD1 LEU A 9 -4.052 -5.931 -5.445 1.00 0.00 C ATOM 514 CD2 LEU A 9 -4.432 -6.647 -7.800 1.00 0.00 C ATOM 0 H LEU A 9 -5.765 -3.242 -6.814 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.096 -4.695 -5.789 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.563 -6.652 -5.938 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.833 -5.846 -7.471 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.596 -4.644 -7.037 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.984 -5.863 -5.652 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.323 -5.194 -4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.288 -6.930 -5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.355 -6.591 -7.961 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.700 -7.656 -7.488 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.950 -6.404 -8.728 1.00 0.00 H new ATOM 526 N CYS A 10 -6.323 -3.358 -3.754 1.00 0.00 N ATOM 527 CA CYS A 10 -5.920 -3.246 -2.355 1.00 0.00 C ATOM 528 C CYS A 10 -7.063 -3.652 -1.434 1.00 0.00 C ATOM 529 O CYS A 10 -6.869 -4.401 -0.478 1.00 0.00 O ATOM 530 CB CYS A 10 -5.460 -1.825 -2.029 1.00 0.00 C ATOM 531 SG CYS A 10 -4.038 -1.753 -0.895 1.00 0.00 S ATOM 0 H CYS A 10 -6.361 -2.473 -4.260 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.082 -3.923 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.199 -1.316 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.292 -1.276 -1.588 1.00 0.00 H new ATOM 536 N CYS A 11 -8.262 -3.172 -1.736 1.00 0.00 N ATOM 537 CA CYS A 11 -9.437 -3.501 -0.940 1.00 0.00 C ATOM 538 C CYS A 11 -10.092 -4.786 -1.450 1.00 0.00 C ATOM 539 O CYS A 11 -11.316 -4.902 -1.483 1.00 0.00 O ATOM 540 CB CYS A 11 -10.447 -2.349 -0.971 1.00 0.00 C ATOM 541 SG CYS A 11 -9.851 -0.809 -0.203 1.00 0.00 S ATOM 0 H CYS A 11 -8.447 -2.554 -2.526 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.116 -3.658 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.715 -2.144 -2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -11.358 -2.666 -0.463 1.00 0.00 H new ATOM 546 N THR A 12 -9.272 -5.751 -1.851 1.00 0.00 N ATOM 547 CA THR A 12 -9.776 -7.019 -2.361 1.00 0.00 C ATOM 548 C THR A 12 -8.738 -8.123 -2.178 1.00 0.00 C ATOM 549 O THR A 12 -9.017 -9.157 -1.566 1.00 0.00 O ATOM 550 CB THR A 12 -10.139 -6.918 -3.861 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.984 -5.784 -4.090 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.846 -8.180 -4.337 1.00 0.00 C ATOM 0 H THR A 12 -8.255 -5.678 -1.832 1.00 0.00 H new ATOM 0 HA THR A 12 -10.675 -7.260 -1.793 1.00 0.00 H new ATOM 0 HB THR A 12 -9.213 -6.802 -4.423 1.00 0.00 H new ATOM 0 HG1 THR A 12 -11.206 -5.729 -5.043 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.090 -8.083 -5.395 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.192 -9.040 -4.193 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.763 -8.321 -3.764 1.00 0.00 H new ATOM 560 N ASP A 13 -7.541 -7.892 -2.695 1.00 0.00 N ATOM 561 CA ASP A 13 -6.458 -8.852 -2.584 1.00 0.00 C ATOM 562 C ASP A 13 -5.472 -8.368 -1.535 1.00 0.00 C ATOM 563 O ASP A 13 -5.419 -8.903 -0.425 1.00 0.00 O ATOM 564 CB ASP A 13 -5.787 -9.014 -3.956 1.00 0.00 C ATOM 565 CG ASP A 13 -4.710 -10.087 -4.008 1.00 0.00 C ATOM 566 OD1 ASP A 13 -4.191 -10.494 -2.953 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.355 -10.499 -5.130 1.00 0.00 O ATOM 0 H ASP A 13 -7.296 -7.040 -3.199 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.836 -9.826 -2.273 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.553 -9.249 -4.695 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.346 -8.060 -4.246 1.00 0.00 H new ATOM 572 N GLY A 14 -4.726 -7.327 -1.869 1.00 0.00 N ATOM 573 CA GLY A 14 -3.780 -6.781 -0.922 1.00 0.00 C ATOM 574 C GLY A 14 -2.596 -6.095 -1.573 1.00 0.00 C ATOM 575 O GLY A 14 -2.076 -6.556 -2.588 1.00 0.00 O ATOM 0 H GLY A 14 -4.758 -6.854 -2.772 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.294 -6.067 -0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.416 -7.584 -0.281 1.00 0.00 H new ATOM 579 N CYS A 15 -2.163 -5.000 -0.968 1.00 0.00 N ATOM 580 CA CYS A 15 -1.020 -4.245 -1.460 1.00 0.00 C ATOM 581 C CYS A 15 0.269 -4.760 -0.837 1.00 0.00 C ATOM 582 O CYS A 15 0.334 -5.012 0.368 1.00 0.00 O ATOM 583 CB CYS A 15 -1.179 -2.758 -1.141 1.00 0.00 C ATOM 584 SG CYS A 15 -2.438 -1.900 -2.134 1.00 0.00 S ATOM 0 H CYS A 15 -2.590 -4.611 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.972 -4.375 -2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.433 -2.651 -0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.219 -2.263 -1.290 1.00 0.00 H new ATOM 589 N SER A 16 1.287 -4.913 -1.660 1.00 0.00 N ATOM 590 CA SER A 16 2.575 -5.386 -1.203 1.00 0.00 C ATOM 591 C SER A 16 3.406 -4.211 -0.694 1.00 0.00 C ATOM 592 O SER A 16 3.417 -3.145 -1.307 1.00 0.00 O ATOM 593 CB SER A 16 3.288 -6.091 -2.345 1.00 0.00 C ATOM 594 OG SER A 16 2.383 -6.908 -3.070 1.00 0.00 O ATOM 0 H SER A 16 1.244 -4.714 -2.659 1.00 0.00 H new ATOM 0 HA SER A 16 2.438 -6.092 -0.384 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.735 -5.354 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.102 -6.700 -1.952 1.00 0.00 H new ATOM 0 HG SER A 16 2.174 -7.709 -2.546 1.00 0.00 H new ATOM 600 N MET A 17 4.086 -4.408 0.431 1.00 0.00 N ATOM 601 CA MET A 17 4.910 -3.359 1.038 1.00 0.00 C ATOM 602 C MET A 17 5.967 -2.848 0.059 1.00 0.00 C ATOM 603 O MET A 17 6.167 -1.642 -0.077 1.00 0.00 O ATOM 604 CB MET A 17 5.576 -3.880 2.318 1.00 0.00 C ATOM 605 CG MET A 17 6.512 -2.881 2.979 1.00 0.00 C ATOM 606 SD MET A 17 7.336 -3.559 4.432 1.00 0.00 S ATOM 607 CE MET A 17 8.292 -4.885 3.696 1.00 0.00 C ATOM 0 H MET A 17 4.085 -5.288 0.946 1.00 0.00 H new ATOM 0 HA MET A 17 4.258 -2.524 1.293 1.00 0.00 H new ATOM 0 HB2 MET A 17 4.800 -4.162 3.030 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.136 -4.785 2.082 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.263 -2.560 2.257 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.947 -1.995 3.267 1.00 0.00 H new ATOM 0 HE1 MET A 17 9.115 -5.152 4.359 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.652 -5.754 3.544 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.692 -4.556 2.737 1.00 0.00 H new ATOM 617 N THR A 18 6.625 -3.767 -0.635 1.00 0.00 N ATOM 618 CA THR A 18 7.646 -3.409 -1.612 1.00 0.00 C ATOM 619 C THR A 18 7.064 -2.543 -2.726 1.00 0.00 C ATOM 620 O THR A 18 7.675 -1.565 -3.160 1.00 0.00 O ATOM 621 CB THR A 18 8.279 -4.672 -2.220 1.00 0.00 C ATOM 622 OG1 THR A 18 7.277 -5.693 -2.358 1.00 0.00 O ATOM 623 CG2 THR A 18 9.419 -5.180 -1.353 1.00 0.00 C ATOM 0 H THR A 18 6.469 -4.770 -0.539 1.00 0.00 H new ATOM 0 HA THR A 18 8.414 -2.837 -1.091 1.00 0.00 H new ATOM 0 HB THR A 18 8.683 -4.420 -3.200 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.681 -6.497 -2.747 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.850 -6.074 -1.805 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.185 -4.409 -1.272 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.041 -5.422 -0.360 1.00 0.00 H new ATOM 631 N ASP A 19 5.877 -2.914 -3.180 1.00 0.00 N ATOM 632 CA ASP A 19 5.188 -2.191 -4.242 1.00 0.00 C ATOM 633 C ASP A 19 4.772 -0.800 -3.775 1.00 0.00 C ATOM 634 O ASP A 19 4.785 0.158 -4.550 1.00 0.00 O ATOM 635 CB ASP A 19 3.962 -2.982 -4.704 1.00 0.00 C ATOM 636 CG ASP A 19 4.331 -4.240 -5.466 1.00 0.00 C ATOM 637 OD1 ASP A 19 4.983 -5.136 -4.882 1.00 0.00 O ATOM 638 OD2 ASP A 19 3.962 -4.342 -6.652 1.00 0.00 O ATOM 0 H ASP A 19 5.364 -3.721 -2.826 1.00 0.00 H new ATOM 0 HA ASP A 19 5.876 -2.076 -5.080 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.360 -3.251 -3.836 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.342 -2.347 -5.337 1.00 0.00 H new ATOM 643 N LEU A 20 4.405 -0.698 -2.500 1.00 0.00 N ATOM 644 CA LEU A 20 3.983 0.572 -1.912 1.00 0.00 C ATOM 645 C LEU A 20 5.085 1.622 -2.008 1.00 0.00 C ATOM 646 O LEU A 20 4.805 2.816 -2.118 1.00 0.00 O ATOM 647 CB LEU A 20 3.580 0.378 -0.448 1.00 0.00 C ATOM 648 CG LEU A 20 2.374 -0.533 -0.220 1.00 0.00 C ATOM 649 CD1 LEU A 20 2.052 -0.633 1.263 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.166 -0.031 -0.996 1.00 0.00 C ATOM 0 H LEU A 20 4.391 -1.484 -1.850 1.00 0.00 H new ATOM 0 HA LEU A 20 3.121 0.926 -2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.432 -0.031 0.095 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.364 1.355 -0.015 1.00 0.00 H new ATOM 0 HG LEU A 20 2.625 -1.529 -0.585 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.191 -1.286 1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.910 -1.044 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.824 0.359 1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.319 -0.694 -0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.914 0.976 -0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.399 -0.015 -2.061 1.00 0.00 H new ATOM 662 N SER A 21 6.335 1.168 -1.974 1.00 0.00 N ATOM 663 CA SER A 21 7.487 2.061 -2.062 1.00 0.00 C ATOM 664 C SER A 21 7.421 2.922 -3.325 1.00 0.00 C ATOM 665 O SER A 21 7.799 4.093 -3.308 1.00 0.00 O ATOM 666 CB SER A 21 8.782 1.248 -2.054 1.00 0.00 C ATOM 667 OG SER A 21 8.807 0.339 -0.966 1.00 0.00 O ATOM 0 H SER A 21 6.577 0.181 -1.886 1.00 0.00 H new ATOM 0 HA SER A 21 7.470 2.723 -1.196 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.877 0.700 -2.992 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.637 1.921 -1.990 1.00 0.00 H new ATOM 0 HG SER A 21 8.489 -0.538 -1.265 1.00 0.00 H new ATOM 673 N ALA A 22 6.933 2.332 -4.413 1.00 0.00 N ATOM 674 CA ALA A 22 6.811 3.036 -5.684 1.00 0.00 C ATOM 675 C ALA A 22 5.765 4.147 -5.606 1.00 0.00 C ATOM 676 O ALA A 22 5.935 5.210 -6.198 1.00 0.00 O ATOM 677 CB ALA A 22 6.464 2.059 -6.797 1.00 0.00 C ATOM 0 H ALA A 22 6.615 1.363 -4.438 1.00 0.00 H new ATOM 0 HA ALA A 22 7.773 3.498 -5.906 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.376 2.598 -7.740 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.250 1.308 -6.880 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.517 1.569 -6.569 1.00 0.00 H new ATOM 683 N LEU A 23 4.685 3.888 -4.876 1.00 0.00 N ATOM 684 CA LEU A 23 3.611 4.865 -4.722 1.00 0.00 C ATOM 685 C LEU A 23 4.053 6.025 -3.833 1.00 0.00 C ATOM 686 O LEU A 23 3.696 7.177 -4.074 1.00 0.00 O ATOM 687 CB LEU A 23 2.361 4.200 -4.138 1.00 0.00 C ATOM 688 CG LEU A 23 1.742 3.099 -5.007 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.529 2.497 -4.319 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.358 3.648 -6.374 1.00 0.00 C ATOM 0 H LEU A 23 4.530 3.010 -4.381 1.00 0.00 H new ATOM 0 HA LEU A 23 3.371 5.260 -5.709 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.615 3.775 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.608 4.969 -3.962 1.00 0.00 H new ATOM 0 HG LEU A 23 2.486 2.315 -5.147 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.102 1.717 -4.950 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.829 2.067 -3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.216 3.274 -4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.920 2.852 -6.976 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.632 4.452 -6.252 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.246 4.034 -6.874 1.00 0.00 H new ATOM 702 N CYS A 24 4.831 5.707 -2.809 1.00 0.00 N ATOM 703 CA CYS A 24 5.335 6.713 -1.881 1.00 0.00 C ATOM 704 C CYS A 24 6.425 7.558 -2.538 1.00 0.00 C ATOM 705 O CYS A 24 6.595 8.735 -2.216 1.00 0.00 O ATOM 706 CB CYS A 24 5.868 6.031 -0.617 1.00 0.00 C ATOM 707 SG CYS A 24 6.711 7.137 0.561 1.00 0.00 S ATOM 0 H CYS A 24 5.129 4.755 -2.598 1.00 0.00 H new ATOM 0 HA CYS A 24 4.517 7.378 -1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.036 5.547 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.562 5.244 -0.913 1.00 0.00 H new