USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 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 158:sc= -0.0834 (180deg=-0.467) USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 1 USER MOD Set 1.3: B 5 TYR OH : rot -170:sc= 1.95 USER MOD Set 2.1: A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 91:sc= 0.781 USER MOD Single : A 21 SER OG : rot 92:sc= 0.954 USER MOD Single : B 21 THR OG1 : rot 71:sc= 0.649 USER MOD Single : B 25 SER OG : rot -171:sc= 1.47 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 3.623 -11.957 -0.993 1.00 0.00 N ATOM 62 CA TYR B 5 2.785 -11.649 0.161 1.00 0.00 C ATOM 63 C TYR B 5 1.870 -10.464 -0.149 1.00 0.00 C ATOM 64 O TYR B 5 2.198 -9.629 -0.985 1.00 0.00 O ATOM 65 CB TYR B 5 3.655 -11.359 1.395 1.00 0.00 C ATOM 66 CG TYR B 5 4.334 -10.005 1.381 1.00 0.00 C ATOM 67 CD1 TYR B 5 3.693 -8.886 1.896 1.00 0.00 C ATOM 68 CD2 TYR B 5 5.617 -9.847 0.868 1.00 0.00 C ATOM 69 CE1 TYR B 5 4.303 -7.651 1.895 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.236 -8.610 0.864 1.00 0.00 C ATOM 71 CZ TYR B 5 5.573 -7.515 1.379 1.00 0.00 C ATOM 72 OH TYR B 5 6.175 -6.279 1.377 1.00 0.00 O ATOM 0 HA TYR B 5 2.161 -12.515 0.381 1.00 0.00 H new ATOM 0 HB2 TYR B 5 3.033 -11.430 2.287 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.418 -12.133 1.476 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.698 -8.986 2.305 1.00 0.00 H new ATOM 0 HD2 TYR B 5 6.138 -10.703 0.466 1.00 0.00 H new ATOM 0 HE1 TYR B 5 3.787 -6.792 2.298 1.00 0.00 H new ATOM 0 HE2 TYR B 5 7.232 -8.502 0.460 1.00 0.00 H new ATOM 0 HH TYR B 5 6.993 -6.315 0.839 1.00 0.00 H new ATOM 82 N GLY B 6 0.728 -10.393 0.521 1.00 0.00 N ATOM 83 CA GLY B 6 -0.195 -9.300 0.286 1.00 0.00 C ATOM 84 C GLY B 6 -1.106 -9.055 1.472 1.00 0.00 C ATOM 85 O GLY B 6 -1.639 -9.997 2.057 1.00 0.00 O ATOM 0 H GLY B 6 0.425 -11.070 1.221 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.368 -8.392 0.068 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.799 -9.520 -0.595 1.00 0.00 H new ATOM 89 N VAL B 7 -1.281 -7.789 1.826 1.00 0.00 N ATOM 90 CA VAL B 7 -2.128 -7.415 2.948 1.00 0.00 C ATOM 91 C VAL B 7 -3.261 -6.507 2.474 1.00 0.00 C ATOM 92 O VAL B 7 -3.094 -5.738 1.529 1.00 0.00 O ATOM 93 CB VAL B 7 -1.311 -6.724 4.068 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.632 -5.462 3.558 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.181 -6.417 5.279 1.00 0.00 C ATOM 0 H VAL B 7 -0.844 -7.000 1.349 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.556 -8.327 3.365 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.534 -7.421 4.381 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.067 -5.000 4.368 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.045 -5.717 2.742 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.387 -4.763 3.198 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.578 -5.932 6.047 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -2.994 -5.754 4.984 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.595 -7.345 5.674 1.00 0.00 H new ATOM 105 N ARG B 8 -4.411 -6.614 3.121 1.00 0.00 N ATOM 106 CA ARG B 8 -5.564 -5.803 2.759 1.00 0.00 C ATOM 107 C ARG B 8 -5.433 -4.398 3.329 1.00 0.00 C ATOM 108 O ARG B 8 -5.412 -4.215 4.546 1.00 0.00 O ATOM 109 CB ARG B 8 -6.863 -6.442 3.260 1.00 0.00 C ATOM 110 CG ARG B 8 -7.203 -7.763 2.590 1.00 0.00 C ATOM 111 CD ARG B 8 -7.179 -7.635 1.075 1.00 0.00 C ATOM 112 NE ARG B 8 -7.783 -8.785 0.397 1.00 0.00 N ATOM 113 CZ ARG B 8 -7.315 -10.035 0.444 1.00 0.00 C ATOM 114 NH1 ARG B 8 -6.225 -10.326 1.149 1.00 0.00 N ATOM 115 NH2 ARG B 8 -7.931 -10.991 -0.240 1.00 0.00 N ATOM 0 H ARG B 8 -4.571 -7.254 3.899 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.599 -5.744 1.671 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.786 -6.602 4.335 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.684 -5.744 3.100 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.491 -8.527 2.904 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.190 -8.094 2.914 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -7.709 -6.728 0.783 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.148 -7.523 0.741 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.626 -8.618 -0.153 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -5.737 -9.591 1.661 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.877 -11.284 1.178 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -8.756 -10.769 -0.797 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.579 -11.948 -0.209 1.00 0.00 H new ATOM 129 N LEU B 9 -5.352 -3.415 2.448 1.00 0.00 N ATOM 130 CA LEU B 9 -5.231 -2.022 2.853 1.00 0.00 C ATOM 131 C LEU B 9 -6.275 -1.194 2.118 1.00 0.00 C ATOM 132 O LEU B 9 -6.473 -1.371 0.917 1.00 0.00 O ATOM 133 CB LEU B 9 -3.829 -1.492 2.544 1.00 0.00 C ATOM 134 CG LEU B 9 -2.674 -2.321 3.108 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.340 -1.760 2.644 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.733 -2.361 4.626 1.00 0.00 C ATOM 0 H LEU B 9 -5.368 -3.557 1.438 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.395 -1.948 3.928 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.714 -1.429 1.462 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.749 -0.477 2.933 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.771 -3.340 2.734 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.529 -2.362 3.055 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.294 -1.784 1.555 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.238 -0.731 2.989 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.903 -2.956 5.007 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.664 -1.347 5.020 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.675 -2.809 4.942 1.00 0.00 H new ATOM 148 N CYS B 10 -6.954 -0.311 2.838 1.00 0.00 N ATOM 149 CA CYS B 10 -7.993 0.517 2.240 1.00 0.00 C ATOM 150 C CYS B 10 -7.986 1.929 2.820 1.00 0.00 C ATOM 151 O CYS B 10 -7.522 2.150 3.939 1.00 0.00 O ATOM 152 CB CYS B 10 -9.370 -0.117 2.473 1.00 0.00 C ATOM 153 SG CYS B 10 -9.572 -1.772 1.739 1.00 0.00 S ATOM 0 H CYS B 10 -6.805 -0.150 3.834 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.789 0.581 1.171 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.548 -0.185 3.546 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.134 0.544 2.064 1.00 0.00 H new ATOM 158 N GLY B 11 -8.516 2.875 2.049 1.00 0.00 N ATOM 159 CA GLY B 11 -8.600 4.262 2.479 1.00 0.00 C ATOM 160 C GLY B 11 -7.290 4.843 2.975 1.00 0.00 C ATOM 161 O GLY B 11 -6.225 4.590 2.407 1.00 0.00 O ATOM 0 H GLY B 11 -8.895 2.701 1.118 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.960 4.867 1.647 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.342 4.339 3.274 1.00 0.00 H new ATOM 165 N ARG B 12 -7.374 5.630 4.045 1.00 0.00 N ATOM 166 CA ARG B 12 -6.196 6.261 4.625 1.00 0.00 C ATOM 167 C ARG B 12 -5.292 5.240 5.308 1.00 0.00 C ATOM 168 O ARG B 12 -4.107 5.506 5.510 1.00 0.00 O ATOM 169 CB ARG B 12 -6.559 7.419 5.578 1.00 0.00 C ATOM 170 CG ARG B 12 -7.505 7.075 6.724 1.00 0.00 C ATOM 171 CD ARG B 12 -8.960 7.026 6.277 1.00 0.00 C ATOM 172 NE ARG B 12 -9.424 5.653 6.119 1.00 0.00 N ATOM 173 CZ ARG B 12 -10.620 5.299 5.658 1.00 0.00 C ATOM 174 NH1 ARG B 12 -11.489 6.223 5.256 1.00 0.00 N ATOM 175 NH2 ARG B 12 -10.941 4.015 5.605 1.00 0.00 N ATOM 0 H ARG B 12 -8.247 5.845 4.527 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.637 6.698 3.798 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -5.637 7.816 6.002 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -7.009 8.219 4.990 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -7.224 6.110 7.147 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -7.396 7.815 7.517 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -9.584 7.540 7.008 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -9.070 7.559 5.333 1.00 0.00 H new ATOM 0 HE ARG B 12 -8.781 4.906 6.383 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -11.240 7.211 5.300 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -12.404 5.943 4.904 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -10.274 3.309 5.916 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -11.856 3.732 5.253 1.00 0.00 H new ATOM 189 N GLU B 13 -5.832 4.061 5.619 1.00 0.00 N ATOM 190 CA GLU B 13 -5.035 3.003 6.231 1.00 0.00 C ATOM 191 C GLU B 13 -3.979 2.582 5.227 1.00 0.00 C ATOM 192 O GLU B 13 -2.802 2.424 5.554 1.00 0.00 O ATOM 193 CB GLU B 13 -5.898 1.794 6.613 1.00 0.00 C ATOM 194 CG GLU B 13 -6.924 2.069 7.704 1.00 0.00 C ATOM 195 CD GLU B 13 -8.011 3.025 7.264 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.834 2.653 6.398 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.025 4.169 7.744 1.00 0.00 O ATOM 0 H GLU B 13 -6.809 3.818 5.458 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.580 3.378 7.148 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.419 1.440 5.723 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.244 0.986 6.942 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.379 1.128 8.014 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.417 2.480 8.577 1.00 0.00 H new ATOM 204 N PHE B 14 -4.429 2.455 3.984 1.00 0.00 N ATOM 205 CA PHE B 14 -3.565 2.106 2.873 1.00 0.00 C ATOM 206 C PHE B 14 -2.496 3.176 2.709 1.00 0.00 C ATOM 207 O PHE B 14 -1.309 2.876 2.587 1.00 0.00 O ATOM 208 CB PHE B 14 -4.403 1.989 1.594 1.00 0.00 C ATOM 209 CG PHE B 14 -3.598 1.930 0.328 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.729 0.881 0.087 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.710 2.933 -0.619 1.00 0.00 C ATOM 212 CE1 PHE B 14 -1.988 0.834 -1.076 1.00 0.00 C ATOM 213 CE2 PHE B 14 -2.971 2.891 -1.783 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.109 1.839 -2.012 1.00 0.00 C ATOM 0 H PHE B 14 -5.405 2.592 3.722 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.080 1.149 3.067 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.021 1.093 1.660 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.081 2.840 1.539 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.630 0.091 0.817 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.384 3.759 -0.445 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.313 0.010 -1.253 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.067 3.680 -2.514 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.530 1.803 -2.923 1.00 0.00 H new ATOM 224 N ILE B 15 -2.936 4.432 2.720 1.00 0.00 N ATOM 225 CA ILE B 15 -2.031 5.569 2.578 1.00 0.00 C ATOM 226 C ILE B 15 -0.970 5.559 3.674 1.00 0.00 C ATOM 227 O ILE B 15 0.208 5.802 3.417 1.00 0.00 O ATOM 228 CB ILE B 15 -2.783 6.918 2.648 1.00 0.00 C ATOM 229 CG1 ILE B 15 -4.123 6.858 1.904 1.00 0.00 C ATOM 230 CG2 ILE B 15 -1.916 8.035 2.088 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.019 6.447 0.453 1.00 0.00 C ATOM 0 H ILE B 15 -3.918 4.688 2.826 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.564 5.470 1.598 1.00 0.00 H new ATOM 0 HB ILE B 15 -2.996 7.125 3.697 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.779 6.157 2.420 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.598 7.838 1.957 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.458 8.979 2.144 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -0.997 8.109 2.670 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.670 7.818 1.048 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.013 6.432 0.007 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -3.392 7.159 -0.083 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -3.577 5.453 0.387 1.00 0.00 H new ATOM 243 N ARG B 16 -1.396 5.279 4.902 1.00 0.00 N ATOM 244 CA ARG B 16 -0.476 5.245 6.029 1.00 0.00 C ATOM 245 C ARG B 16 0.518 4.102 5.891 1.00 0.00 C ATOM 246 O ARG B 16 1.696 4.275 6.168 1.00 0.00 O ATOM 247 CB ARG B 16 -1.231 5.135 7.357 1.00 0.00 C ATOM 248 CG ARG B 16 -2.013 6.390 7.739 1.00 0.00 C ATOM 249 CD ARG B 16 -1.104 7.602 7.913 1.00 0.00 C ATOM 250 NE ARG B 16 -0.644 8.141 6.632 1.00 0.00 N ATOM 251 CZ ARG B 16 0.272 9.103 6.506 1.00 0.00 C ATOM 252 NH1 ARG B 16 0.839 9.643 7.576 1.00 0.00 N ATOM 253 NH2 ARG B 16 0.623 9.528 5.302 1.00 0.00 N ATOM 0 H ARG B 16 -2.367 5.074 5.139 1.00 0.00 H new ATOM 0 HA ARG B 16 0.078 6.184 6.027 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -1.921 4.293 7.301 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -0.518 4.910 8.150 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.756 6.602 6.970 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -2.557 6.209 8.666 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.639 8.378 8.460 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.241 7.322 8.518 1.00 0.00 H new ATOM 0 HE ARG B 16 -1.051 7.756 5.780 1.00 0.00 H new ATOM 0 HH11 ARG B 16 0.576 9.324 8.508 1.00 0.00 H new ATOM 0 HH12 ARG B 16 1.538 10.378 7.467 1.00 0.00 H new ATOM 0 HH21 ARG B 16 0.193 9.120 4.472 1.00 0.00 H new ATOM 0 HH22 ARG B 16 1.323 10.263 5.205 1.00 0.00 H new ATOM 267 N ALA B 17 0.042 2.943 5.457 1.00 0.00 N ATOM 268 CA ALA B 17 0.903 1.776 5.280 1.00 0.00 C ATOM 269 C ALA B 17 1.995 2.051 4.248 1.00 0.00 C ATOM 270 O ALA B 17 3.130 1.592 4.391 1.00 0.00 O ATOM 271 CB ALA B 17 0.078 0.566 4.877 1.00 0.00 C ATOM 0 H ALA B 17 -0.937 2.783 5.220 1.00 0.00 H new ATOM 0 HA ALA B 17 1.388 1.564 6.233 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.734 -0.295 4.749 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.656 0.351 5.654 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.437 0.773 3.939 1.00 0.00 H new ATOM 277 N VAL B 18 1.652 2.823 3.222 1.00 0.00 N ATOM 278 CA VAL B 18 2.601 3.183 2.180 1.00 0.00 C ATOM 279 C VAL B 18 3.688 4.065 2.772 1.00 0.00 C ATOM 280 O VAL B 18 4.879 3.871 2.526 1.00 0.00 O ATOM 281 CB VAL B 18 1.900 3.928 1.016 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.909 4.401 -0.017 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.854 3.040 0.362 1.00 0.00 C ATOM 0 H VAL B 18 0.718 3.212 3.092 1.00 0.00 H new ATOM 0 HA VAL B 18 3.039 2.268 1.781 1.00 0.00 H new ATOM 0 HB VAL B 18 1.402 4.804 1.433 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.389 4.920 -0.822 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.620 5.080 0.453 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.443 3.542 -0.424 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.374 3.582 -0.453 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.333 2.143 -0.032 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.104 2.757 1.101 1.00 0.00 H new ATOM 293 N ILE B 19 3.261 5.019 3.577 1.00 0.00 N ATOM 294 CA ILE B 19 4.183 5.931 4.236 1.00 0.00 C ATOM 295 C ILE B 19 4.976 5.196 5.306 1.00 0.00 C ATOM 296 O ILE B 19 6.157 5.472 5.512 1.00 0.00 O ATOM 297 CB ILE B 19 3.447 7.133 4.844 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.719 7.900 3.739 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.414 8.046 5.587 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.594 8.256 2.557 1.00 0.00 C ATOM 0 H ILE B 19 2.278 5.185 3.792 1.00 0.00 H new ATOM 0 HA ILE B 19 4.873 6.312 3.483 1.00 0.00 H new ATOM 0 HB ILE B 19 2.716 6.769 5.566 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.879 7.301 3.388 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.304 8.816 4.160 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.867 8.890 6.008 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.896 7.489 6.390 1.00 0.00 H new ATOM 0 HG23 ILE B 19 5.172 8.414 4.895 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.004 8.798 1.818 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.421 8.883 2.892 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.988 7.344 2.109 1.00 0.00 H new ATOM 312 N PHE B 20 4.324 4.240 5.958 1.00 0.00 N ATOM 313 CA PHE B 20 4.964 3.426 6.981 1.00 0.00 C ATOM 314 C PHE B 20 6.146 2.699 6.370 1.00 0.00 C ATOM 315 O PHE B 20 7.221 2.623 6.961 1.00 0.00 O ATOM 316 CB PHE B 20 3.974 2.411 7.555 1.00 0.00 C ATOM 317 CG PHE B 20 3.382 2.813 8.872 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.945 4.109 9.093 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.266 1.887 9.895 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.403 4.473 10.308 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.725 2.245 11.112 1.00 0.00 C ATOM 322 CZ PHE B 20 2.292 3.540 11.321 1.00 0.00 C ATOM 0 H PHE B 20 3.344 4.010 5.793 1.00 0.00 H new ATOM 0 HA PHE B 20 5.304 4.072 7.790 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.168 2.260 6.837 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.480 1.453 7.673 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.030 4.843 8.305 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.603 0.873 9.738 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.066 5.487 10.467 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.640 1.513 11.902 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.868 3.822 12.273 1.00 0.00 H new ATOM 332 N THR B 21 5.933 2.197 5.163 1.00 0.00 N ATOM 333 CA THR B 21 6.965 1.498 4.423 1.00 0.00 C ATOM 334 C THR B 21 8.112 2.459 4.096 1.00 0.00 C ATOM 335 O THR B 21 9.286 2.100 4.176 1.00 0.00 O ATOM 336 CB THR B 21 6.384 0.895 3.127 1.00 0.00 C ATOM 337 OG1 THR B 21 5.298 0.014 3.452 1.00 0.00 O ATOM 338 CG2 THR B 21 7.450 0.133 2.352 1.00 0.00 C ATOM 0 H THR B 21 5.041 2.264 4.673 1.00 0.00 H new ATOM 0 HA THR B 21 7.350 0.684 5.038 1.00 0.00 H new ATOM 0 HB THR B 21 6.023 1.710 2.499 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.533 0.540 3.765 1.00 0.00 H new ATOM 0 HG21 THR B 21 7.013 -0.281 1.443 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.262 0.811 2.088 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.839 -0.677 2.969 1.00 0.00 H new ATOM 346 N CYS B 22 7.751 3.691 3.751 1.00 0.00 N ATOM 347 CA CYS B 22 8.729 4.725 3.432 1.00 0.00 C ATOM 348 C CYS B 22 9.367 5.301 4.698 1.00 0.00 C ATOM 349 O CYS B 22 10.305 6.093 4.622 1.00 0.00 O ATOM 350 CB CYS B 22 8.076 5.845 2.616 1.00 0.00 C ATOM 351 SG CYS B 22 7.882 5.449 0.848 1.00 0.00 S ATOM 0 H CYS B 22 6.781 3.999 3.685 1.00 0.00 H new ATOM 0 HA CYS B 22 9.517 4.263 2.837 1.00 0.00 H new ATOM 0 HB2 CYS B 22 7.096 6.066 3.039 1.00 0.00 H new ATOM 0 HB3 CYS B 22 8.676 6.750 2.712 1.00 0.00 H new ATOM 356 N GLY B 23 8.851 4.897 5.855 1.00 0.00 N ATOM 357 CA GLY B 23 9.374 5.371 7.123 1.00 0.00 C ATOM 358 C GLY B 23 9.154 6.858 7.334 1.00 0.00 C ATOM 359 O GLY B 23 10.044 7.556 7.814 1.00 0.00 O ATOM 0 H GLY B 23 8.072 4.243 5.936 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.899 4.820 7.935 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.441 5.156 7.173 1.00 0.00 H new ATOM 363 N GLY B 24 7.966 7.342 6.980 1.00 0.00 N ATOM 364 CA GLY B 24 7.666 8.755 7.145 1.00 0.00 C ATOM 365 C GLY B 24 8.461 9.615 6.183 1.00 0.00 C ATOM 366 O GLY B 24 9.177 10.526 6.593 1.00 0.00 O ATOM 0 H GLY B 24 7.209 6.785 6.584 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.601 8.921 6.986 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.886 9.056 8.169 1.00 0.00 H new ATOM 370 N SER B 25 8.342 9.297 4.901 1.00 0.00 N ATOM 371 CA SER B 25 9.058 10.002 3.846 1.00 0.00 C ATOM 372 C SER B 25 8.773 11.505 3.827 1.00 0.00 C ATOM 373 O SER B 25 9.668 12.304 3.544 1.00 0.00 O ATOM 374 CB SER B 25 8.699 9.384 2.496 1.00 0.00 C ATOM 375 OG SER B 25 7.317 9.063 2.439 1.00 0.00 O ATOM 0 H SER B 25 7.746 8.542 4.563 1.00 0.00 H new ATOM 0 HA SER B 25 10.124 9.892 4.047 1.00 0.00 H new ATOM 0 HB2 SER B 25 8.949 10.080 1.695 1.00 0.00 H new ATOM 0 HB3 SER B 25 9.293 8.484 2.334 1.00 0.00 H new ATOM 0 HG SER B 25 7.134 8.547 1.626 1.00 0.00 H new ATOM 381 N ARG B 26 7.535 11.899 4.105 1.00 0.00 N ATOM 382 CA ARG B 26 7.194 13.316 4.083 1.00 0.00 C ATOM 383 C ARG B 26 5.909 13.623 4.846 1.00 0.00 C ATOM 384 O ARG B 26 5.827 14.645 5.532 1.00 0.00 O ATOM 385 CB ARG B 26 7.062 13.797 2.632 1.00 0.00 C ATOM 386 CG ARG B 26 6.780 15.290 2.480 1.00 0.00 C ATOM 387 CD ARG B 26 7.901 16.145 3.058 1.00 0.00 C ATOM 388 NE ARG B 26 7.864 16.192 4.521 1.00 0.00 N ATOM 389 CZ ARG B 26 8.801 16.755 5.281 1.00 0.00 C ATOM 390 NH1 ARG B 26 9.868 17.318 4.721 1.00 0.00 N ATOM 391 NH2 ARG B 26 8.670 16.745 6.602 1.00 0.00 N ATOM 0 H ARG B 26 6.766 11.273 4.343 1.00 0.00 H new ATOM 0 HA ARG B 26 8.002 13.849 4.584 1.00 0.00 H new ATOM 0 HB2 ARG B 26 7.982 13.558 2.099 1.00 0.00 H new ATOM 0 HB3 ARG B 26 6.260 13.238 2.149 1.00 0.00 H new ATOM 0 HG2 ARG B 26 6.650 15.529 1.424 1.00 0.00 H new ATOM 0 HG3 ARG B 26 5.843 15.535 2.980 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.863 15.748 2.733 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.824 17.158 2.662 1.00 0.00 H new ATOM 0 HE ARG B 26 7.066 15.764 4.990 1.00 0.00 H new ATOM 0 HH11 ARG B 26 9.970 17.319 3.706 1.00 0.00 H new ATOM 0 HH12 ARG B 26 10.584 17.748 5.306 1.00 0.00 H new ATOM 0 HH21 ARG B 26 7.854 16.307 7.030 1.00 0.00 H new ATOM 0 HH22 ARG B 26 9.385 17.175 7.189 1.00 0.00 H new ATOM 405 N TRP B 27 4.907 12.774 4.702 1.00 0.00 N ATOM 406 CA TRP B 27 3.626 12.999 5.355 1.00 0.00 C ATOM 407 C TRP B 27 2.991 11.679 5.760 1.00 0.00 C ATOM 408 O TRP B 27 3.002 10.746 4.938 1.00 0.00 O ATOM 409 CB TRP B 27 2.698 13.773 4.404 1.00 0.00 C ATOM 410 CG TRP B 27 2.488 13.090 3.077 1.00 0.00 C ATOM 411 CD1 TRP B 27 3.414 12.917 2.085 1.00 0.00 C ATOM 412 CD2 TRP B 27 1.273 12.505 2.596 1.00 0.00 C ATOM 413 NE1 TRP B 27 2.854 12.242 1.028 1.00 0.00 N ATOM 414 CE2 TRP B 27 1.540 11.983 1.314 1.00 0.00 C ATOM 415 CE3 TRP B 27 -0.013 12.365 3.125 1.00 0.00 C ATOM 416 CZ2 TRP B 27 0.568 11.335 0.558 1.00 0.00 C ATOM 417 CZ3 TRP B 27 -0.977 11.721 2.371 1.00 0.00 C ATOM 418 CH2 TRP B 27 -0.681 11.214 1.099 1.00 0.00 C ATOM 419 OXT TRP B 27 2.483 11.578 6.894 1.00 0.00 O ATOM 0 H TRP B 27 4.953 11.924 4.140 1.00 0.00 H new ATOM 0 HA TRP B 27 3.785 13.586 6.259 1.00 0.00 H new ATOM 0 HB2 TRP B 27 1.731 13.914 4.888 1.00 0.00 H new ATOM 0 HB3 TRP B 27 3.115 14.765 4.231 1.00 0.00 H new ATOM 0 HD1 TRP B 27 4.437 13.261 2.127 1.00 0.00 H new ATOM 0 HE1 TRP B 27 3.338 11.977 0.170 1.00 0.00 H new ATOM 0 HE3 TRP B 27 -0.250 12.753 4.105 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 0.793 10.941 -0.422 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -1.974 11.607 2.769 1.00 0.00 H new ATOM 0 HH2 TRP B 27 -1.456 10.717 0.534 1.00 0.00 H new ATOM 445 N ASP A 5 -4.316 -1.541 -9.147 1.00 0.00 N ATOM 446 CA ASP A 5 -4.037 -2.816 -8.502 1.00 0.00 C ATOM 447 C ASP A 5 -3.393 -2.586 -7.146 1.00 0.00 C ATOM 448 O ASP A 5 -3.911 -3.021 -6.120 1.00 0.00 O ATOM 449 CB ASP A 5 -3.115 -3.659 -9.383 1.00 0.00 C ATOM 450 CG ASP A 5 -2.394 -4.747 -8.606 1.00 0.00 C ATOM 451 OD1 ASP A 5 -3.066 -5.616 -8.024 1.00 0.00 O ATOM 452 OD2 ASP A 5 -1.145 -4.733 -8.570 1.00 0.00 O ATOM 0 HA ASP A 5 -4.976 -3.351 -8.360 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.700 -4.116 -10.181 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.380 -3.010 -9.858 1.00 0.00 H new ATOM 457 N LEU A 6 -2.272 -1.885 -7.152 1.00 0.00 N ATOM 458 CA LEU A 6 -1.556 -1.581 -5.924 1.00 0.00 C ATOM 459 C LEU A 6 -2.454 -0.805 -4.970 1.00 0.00 C ATOM 460 O LEU A 6 -2.474 -1.061 -3.771 1.00 0.00 O ATOM 461 CB LEU A 6 -0.291 -0.778 -6.243 1.00 0.00 C ATOM 462 CG LEU A 6 0.584 -0.428 -5.038 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.986 -1.686 -4.289 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.816 0.339 -5.488 1.00 0.00 C ATOM 0 H LEU A 6 -1.836 -1.514 -7.997 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.266 -2.514 -5.441 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.309 -1.345 -6.954 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.584 0.147 -6.739 1.00 0.00 H new ATOM 0 HG LEU A 6 0.008 0.204 -4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.608 -1.418 -3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.092 -2.202 -3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.547 -2.342 -4.955 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.430 0.582 -4.621 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.393 -0.273 -6.181 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.510 1.259 -5.985 1.00 0.00 H new ATOM 476 N GLN A 7 -3.199 0.140 -5.520 1.00 0.00 N ATOM 477 CA GLN A 7 -4.106 0.952 -4.729 1.00 0.00 C ATOM 478 C GLN A 7 -5.498 0.327 -4.651 1.00 0.00 C ATOM 479 O GLN A 7 -5.996 0.006 -3.575 1.00 0.00 O ATOM 480 CB GLN A 7 -4.213 2.346 -5.350 1.00 0.00 C ATOM 481 CG GLN A 7 -5.155 3.278 -4.604 1.00 0.00 C ATOM 482 CD GLN A 7 -5.538 4.496 -5.418 1.00 0.00 C ATOM 483 OE1 GLN A 7 -6.214 4.386 -6.437 1.00 0.00 O ATOM 484 NE2 GLN A 7 -5.105 5.665 -4.976 1.00 0.00 N ATOM 0 H GLN A 7 -3.192 0.363 -6.515 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.705 1.016 -3.717 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.221 2.797 -5.382 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.553 2.249 -6.381 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.057 2.732 -4.329 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.682 3.600 -3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.546 5.713 -4.124 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.331 6.519 -5.487 1.00 0.00 H new ATOM 493 N THR A 8 -6.127 0.208 -5.809 1.00 0.00 N ATOM 494 CA THR A 8 -7.483 -0.314 -5.924 1.00 0.00 C ATOM 495 C THR A 8 -7.625 -1.788 -5.528 1.00 0.00 C ATOM 496 O THR A 8 -8.429 -2.129 -4.659 1.00 0.00 O ATOM 497 CB THR A 8 -7.967 -0.132 -7.372 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.834 1.242 -7.752 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.410 -0.580 -7.542 1.00 0.00 C ATOM 0 H THR A 8 -5.710 0.472 -6.702 1.00 0.00 H new ATOM 0 HA THR A 8 -8.093 0.252 -5.219 1.00 0.00 H new ATOM 0 HB THR A 8 -7.349 -0.756 -8.017 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.141 1.357 -8.676 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.716 -0.436 -8.578 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.497 -1.635 -7.281 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.053 0.009 -6.889 1.00 0.00 H new ATOM 507 N LEU A 9 -6.881 -2.662 -6.192 1.00 0.00 N ATOM 508 CA LEU A 9 -6.976 -4.097 -5.934 1.00 0.00 C ATOM 509 C LEU A 9 -6.411 -4.498 -4.567 1.00 0.00 C ATOM 510 O LEU A 9 -6.510 -5.659 -4.180 1.00 0.00 O ATOM 511 CB LEU A 9 -6.283 -4.880 -7.052 1.00 0.00 C ATOM 512 CG LEU A 9 -6.685 -6.353 -7.168 1.00 0.00 C ATOM 513 CD1 LEU A 9 -8.174 -6.478 -7.446 1.00 0.00 C ATOM 514 CD2 LEU A 9 -5.883 -7.040 -8.263 1.00 0.00 C ATOM 0 H LEU A 9 -6.206 -2.406 -6.912 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.037 -4.347 -5.916 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.493 -4.388 -8.002 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.206 -4.826 -6.896 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.467 -6.844 -6.220 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.442 -7.532 -7.525 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.736 -6.021 -6.631 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.413 -5.971 -8.381 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.182 -8.086 -8.331 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.071 -6.546 -9.216 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.820 -6.981 -8.027 1.00 0.00 H new ATOM 526 N CYS A 10 -5.835 -3.556 -3.829 1.00 0.00 N ATOM 527 CA CYS A 10 -5.285 -3.872 -2.512 1.00 0.00 C ATOM 528 C CYS A 10 -6.394 -4.324 -1.562 1.00 0.00 C ATOM 529 O CYS A 10 -6.184 -5.184 -0.709 1.00 0.00 O ATOM 530 CB CYS A 10 -4.534 -2.685 -1.905 1.00 0.00 C ATOM 531 SG CYS A 10 -3.644 -3.115 -0.375 1.00 0.00 S ATOM 0 H CYS A 10 -5.736 -2.581 -4.112 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.572 -4.685 -2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.824 -2.299 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.242 -1.883 -1.694 1.00 0.00 H new ATOM 536 N CYS A 11 -7.575 -3.745 -1.717 1.00 0.00 N ATOM 537 CA CYS A 11 -8.708 -4.101 -0.877 1.00 0.00 C ATOM 538 C CYS A 11 -9.248 -5.484 -1.247 1.00 0.00 C ATOM 539 O CYS A 11 -9.667 -6.252 -0.380 1.00 0.00 O ATOM 540 CB CYS A 11 -9.815 -3.050 -0.996 1.00 0.00 C ATOM 541 SG CYS A 11 -9.399 -1.440 -0.256 1.00 0.00 S ATOM 0 H CYS A 11 -7.773 -3.028 -2.415 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.365 -4.132 0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.049 -2.903 -2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.717 -3.434 -0.520 1.00 0.00 H new ATOM 546 N THR A 12 -9.251 -5.793 -2.537 1.00 0.00 N ATOM 547 CA THR A 12 -9.762 -7.070 -3.014 1.00 0.00 C ATOM 548 C THR A 12 -8.730 -8.197 -2.893 1.00 0.00 C ATOM 549 O THR A 12 -8.982 -9.207 -2.232 1.00 0.00 O ATOM 550 CB THR A 12 -10.209 -6.954 -4.481 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.987 -5.762 -4.653 1.00 0.00 O ATOM 552 CG2 THR A 12 -11.035 -8.164 -4.900 1.00 0.00 C ATOM 0 H THR A 12 -8.905 -5.176 -3.272 1.00 0.00 H new ATOM 0 HA THR A 12 -10.612 -7.322 -2.380 1.00 0.00 H new ATOM 0 HB THR A 12 -9.318 -6.911 -5.108 1.00 0.00 H new ATOM 0 HG1 THR A 12 -11.270 -5.688 -5.588 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.337 -8.055 -5.942 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.437 -9.069 -4.788 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.922 -8.235 -4.270 1.00 0.00 H new ATOM 560 N ASP A 13 -7.583 -8.025 -3.540 1.00 0.00 N ATOM 561 CA ASP A 13 -6.522 -9.034 -3.524 1.00 0.00 C ATOM 562 C ASP A 13 -5.521 -8.784 -2.403 1.00 0.00 C ATOM 563 O ASP A 13 -5.208 -9.682 -1.620 1.00 0.00 O ATOM 564 CB ASP A 13 -5.787 -9.050 -4.866 1.00 0.00 C ATOM 565 CG ASP A 13 -4.625 -10.020 -4.874 1.00 0.00 C ATOM 566 OD1 ASP A 13 -4.862 -11.232 -4.697 1.00 0.00 O ATOM 567 OD2 ASP A 13 -3.469 -9.576 -5.037 1.00 0.00 O ATOM 0 H ASP A 13 -7.360 -7.193 -4.086 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.995 -10.000 -3.350 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.487 -9.318 -5.658 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.422 -8.048 -5.090 1.00 0.00 H new ATOM 572 N GLY A 14 -5.007 -7.570 -2.343 1.00 0.00 N ATOM 573 CA GLY A 14 -4.034 -7.231 -1.328 1.00 0.00 C ATOM 574 C GLY A 14 -2.761 -6.687 -1.934 1.00 0.00 C ATOM 575 O GLY A 14 -2.295 -7.183 -2.957 1.00 0.00 O ATOM 0 H GLY A 14 -5.246 -6.810 -2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.459 -6.492 -0.649 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.805 -8.115 -0.733 1.00 0.00 H new ATOM 579 N CYS A 15 -2.201 -5.662 -1.320 1.00 0.00 N ATOM 580 CA CYS A 15 -0.983 -5.062 -1.827 1.00 0.00 C ATOM 581 C CYS A 15 0.159 -5.242 -0.839 1.00 0.00 C ATOM 582 O CYS A 15 -0.031 -5.166 0.376 1.00 0.00 O ATOM 583 CB CYS A 15 -1.203 -3.581 -2.145 1.00 0.00 C ATOM 584 SG CYS A 15 -1.726 -2.560 -0.729 1.00 0.00 S ATOM 0 H CYS A 15 -2.569 -5.229 -0.473 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.711 -5.570 -2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.278 -3.170 -2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.956 -3.501 -2.929 1.00 0.00 H new ATOM 589 N SER A 16 1.339 -5.511 -1.368 1.00 0.00 N ATOM 590 CA SER A 16 2.520 -5.726 -0.555 1.00 0.00 C ATOM 591 C SER A 16 3.132 -4.393 -0.133 1.00 0.00 C ATOM 592 O SER A 16 3.131 -3.438 -0.911 1.00 0.00 O ATOM 593 CB SER A 16 3.529 -6.532 -1.361 1.00 0.00 C ATOM 594 OG SER A 16 2.889 -7.183 -2.445 1.00 0.00 O ATOM 0 H SER A 16 1.504 -5.586 -2.372 1.00 0.00 H new ATOM 0 HA SER A 16 2.244 -6.272 0.347 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.313 -5.874 -1.735 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.011 -7.269 -0.719 1.00 0.00 H new ATOM 0 HG SER A 16 2.911 -6.603 -3.234 1.00 0.00 H new ATOM 600 N MET A 17 3.657 -4.329 1.089 1.00 0.00 N ATOM 601 CA MET A 17 4.276 -3.103 1.591 1.00 0.00 C ATOM 602 C MET A 17 5.431 -2.682 0.689 1.00 0.00 C ATOM 603 O MET A 17 5.605 -1.502 0.401 1.00 0.00 O ATOM 604 CB MET A 17 4.766 -3.268 3.035 1.00 0.00 C ATOM 605 CG MET A 17 3.652 -3.513 4.041 1.00 0.00 C ATOM 606 SD MET A 17 3.151 -5.244 4.129 1.00 0.00 S ATOM 607 CE MET A 17 4.581 -5.964 4.931 1.00 0.00 C ATOM 0 H MET A 17 3.667 -5.108 1.748 1.00 0.00 H new ATOM 0 HA MET A 17 3.515 -2.323 1.583 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.469 -4.100 3.077 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.315 -2.372 3.326 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.982 -3.185 5.027 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.789 -2.904 3.774 1.00 0.00 H new ATOM 0 HE1 MET A 17 4.298 -6.904 5.404 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.358 -6.151 4.190 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.959 -5.276 5.688 1.00 0.00 H new ATOM 617 N THR A 18 6.204 -3.658 0.227 1.00 0.00 N ATOM 618 CA THR A 18 7.329 -3.390 -0.659 1.00 0.00 C ATOM 619 C THR A 18 6.852 -2.697 -1.941 1.00 0.00 C ATOM 620 O THR A 18 7.489 -1.759 -2.425 1.00 0.00 O ATOM 621 CB THR A 18 8.067 -4.695 -1.022 1.00 0.00 C ATOM 622 OG1 THR A 18 8.402 -5.412 0.178 1.00 0.00 O ATOM 623 CG2 THR A 18 9.337 -4.408 -1.810 1.00 0.00 C ATOM 0 H THR A 18 6.071 -4.644 0.452 1.00 0.00 H new ATOM 0 HA THR A 18 8.018 -2.731 -0.131 1.00 0.00 H new ATOM 0 HB THR A 18 7.404 -5.298 -1.643 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.869 -6.241 -0.056 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.835 -5.347 -2.051 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.083 -3.885 -2.732 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.004 -3.787 -1.212 1.00 0.00 H new ATOM 631 N ASP A 19 5.727 -3.166 -2.468 1.00 0.00 N ATOM 632 CA ASP A 19 5.138 -2.612 -3.687 1.00 0.00 C ATOM 633 C ASP A 19 4.717 -1.161 -3.469 1.00 0.00 C ATOM 634 O ASP A 19 4.829 -0.326 -4.367 1.00 0.00 O ATOM 635 CB ASP A 19 3.903 -3.423 -4.117 1.00 0.00 C ATOM 636 CG ASP A 19 4.153 -4.913 -4.285 1.00 0.00 C ATOM 637 OD1 ASP A 19 5.295 -5.364 -4.084 1.00 0.00 O ATOM 638 OD2 ASP A 19 3.186 -5.648 -4.597 1.00 0.00 O ATOM 0 H ASP A 19 5.197 -3.939 -2.066 1.00 0.00 H new ATOM 0 HA ASP A 19 5.896 -2.662 -4.469 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.115 -3.281 -3.377 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.531 -3.022 -5.060 1.00 0.00 H new ATOM 643 N LEU A 20 4.215 -0.882 -2.266 1.00 0.00 N ATOM 644 CA LEU A 20 3.739 0.452 -1.883 1.00 0.00 C ATOM 645 C LEU A 20 4.777 1.540 -2.147 1.00 0.00 C ATOM 646 O LEU A 20 4.426 2.683 -2.448 1.00 0.00 O ATOM 647 CB LEU A 20 3.362 0.468 -0.402 1.00 0.00 C ATOM 648 CG LEU A 20 2.324 -0.573 0.021 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.983 -0.420 1.494 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.074 -0.458 -0.832 1.00 0.00 C ATOM 0 H LEU A 20 4.126 -1.577 -1.525 1.00 0.00 H new ATOM 0 HA LEU A 20 2.866 0.666 -2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.266 0.315 0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.982 1.458 -0.152 1.00 0.00 H new ATOM 0 HG LEU A 20 2.751 -1.564 -0.130 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.243 -1.169 1.776 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.884 -0.557 2.092 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.577 0.576 1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.348 -1.207 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.644 0.537 -0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.331 -0.621 -1.879 1.00 0.00 H new ATOM 662 N SER A 21 6.046 1.177 -2.021 1.00 0.00 N ATOM 663 CA SER A 21 7.157 2.103 -2.227 1.00 0.00 C ATOM 664 C SER A 21 7.065 2.821 -3.578 1.00 0.00 C ATOM 665 O SER A 21 7.555 3.937 -3.724 1.00 0.00 O ATOM 666 CB SER A 21 8.480 1.345 -2.137 1.00 0.00 C ATOM 667 OG SER A 21 8.481 0.459 -1.030 1.00 0.00 O ATOM 0 H SER A 21 6.337 0.231 -1.773 1.00 0.00 H new ATOM 0 HA SER A 21 7.105 2.861 -1.446 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.646 0.784 -3.057 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.304 2.053 -2.042 1.00 0.00 H new ATOM 0 HG SER A 21 8.166 -0.423 -1.317 1.00 0.00 H new ATOM 673 N ALA A 22 6.444 2.171 -4.559 1.00 0.00 N ATOM 674 CA ALA A 22 6.297 2.745 -5.893 1.00 0.00 C ATOM 675 C ALA A 22 5.434 4.009 -5.888 1.00 0.00 C ATOM 676 O ALA A 22 5.719 4.962 -6.609 1.00 0.00 O ATOM 677 CB ALA A 22 5.711 1.715 -6.847 1.00 0.00 C ATOM 0 H ALA A 22 6.033 1.243 -4.454 1.00 0.00 H new ATOM 0 HA ALA A 22 7.292 3.032 -6.233 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.606 2.156 -7.839 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.374 0.851 -6.902 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.733 1.399 -6.485 1.00 0.00 H new ATOM 683 N LEU A 23 4.375 4.008 -5.082 1.00 0.00 N ATOM 684 CA LEU A 23 3.474 5.156 -5.005 1.00 0.00 C ATOM 685 C LEU A 23 4.097 6.309 -4.224 1.00 0.00 C ATOM 686 O LEU A 23 3.977 7.470 -4.611 1.00 0.00 O ATOM 687 CB LEU A 23 2.145 4.757 -4.358 1.00 0.00 C ATOM 688 CG LEU A 23 1.289 3.784 -5.170 1.00 0.00 C ATOM 689 CD1 LEU A 23 -0.002 3.469 -4.431 1.00 0.00 C ATOM 690 CD2 LEU A 23 0.988 4.355 -6.549 1.00 0.00 C ATOM 0 H LEU A 23 4.120 3.229 -4.475 1.00 0.00 H new ATOM 0 HA LEU A 23 3.292 5.492 -6.026 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.353 4.309 -3.387 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.564 5.660 -4.174 1.00 0.00 H new ATOM 0 HG LEU A 23 1.850 2.858 -5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.600 2.775 -5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.232 3.016 -3.467 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.565 4.389 -4.273 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.378 3.647 -7.111 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.448 5.296 -6.443 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.922 4.531 -7.082 1.00 0.00 H new ATOM 702 N CYS A 24 4.755 5.981 -3.124 1.00 0.00 N ATOM 703 CA CYS A 24 5.394 6.987 -2.283 1.00 0.00 C ATOM 704 C CYS A 24 6.712 7.463 -2.897 1.00 0.00 C ATOM 705 O CYS A 24 7.210 8.541 -2.568 1.00 0.00 O ATOM 706 CB CYS A 24 5.598 6.420 -0.871 1.00 0.00 C ATOM 707 SG CYS A 24 7.010 7.103 0.055 1.00 0.00 S ATOM 0 H CYS A 24 4.862 5.023 -2.790 1.00 0.00 H new ATOM 0 HA CYS A 24 4.745 7.860 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.690 6.594 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.725 5.340 -0.947 1.00 0.00 H new