USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=8 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 16 SER OG : rot 170:sc= 0.497! USER MOD Set 1.2: A 18 THR OG1 : rot -14:sc= 1.16 USER MOD Set 1.3: B 5 TYR OH : rot 136:sc= 0.627 USER MOD Single : A 7 GLN : amide:sc=-0.00057 X(o=-0.00057,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 102:sc= 0.00806 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -70:sc= 1.28 USER MOD Single : B 21 THR OG1 : rot 67:sc= 0.839 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 2.466 -12.152 -1.557 1.00 0.00 N ATOM 62 CA TYR B 5 1.963 -11.820 -0.234 1.00 0.00 C ATOM 63 C TYR B 5 1.542 -10.354 -0.178 1.00 0.00 C ATOM 64 O TYR B 5 2.213 -9.484 -0.735 1.00 0.00 O ATOM 65 CB TYR B 5 3.022 -12.132 0.838 1.00 0.00 C ATOM 66 CG TYR B 5 4.315 -11.351 0.696 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.374 -11.848 -0.056 1.00 0.00 C ATOM 68 CD2 TYR B 5 4.482 -10.124 1.327 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.556 -11.143 -0.178 1.00 0.00 C ATOM 70 CE2 TYR B 5 5.660 -9.414 1.208 1.00 0.00 C ATOM 71 CZ TYR B 5 6.694 -9.924 0.455 1.00 0.00 C ATOM 72 OH TYR B 5 7.868 -9.217 0.335 1.00 0.00 O ATOM 0 HA TYR B 5 1.085 -12.433 -0.029 1.00 0.00 H new ATOM 0 HB2 TYR B 5 2.596 -11.928 1.820 1.00 0.00 H new ATOM 0 HB3 TYR B 5 3.251 -13.197 0.804 1.00 0.00 H new ATOM 0 HD1 TYR B 5 5.271 -12.801 -0.553 1.00 0.00 H new ATOM 0 HD2 TYR B 5 3.676 -9.719 1.921 1.00 0.00 H new ATOM 0 HE1 TYR B 5 7.368 -11.544 -0.766 1.00 0.00 H new ATOM 0 HE2 TYR B 5 5.770 -8.461 1.704 1.00 0.00 H new ATOM 0 HH TYR B 5 7.666 -8.273 0.165 1.00 0.00 H new ATOM 82 N GLY B 6 0.424 -10.088 0.484 1.00 0.00 N ATOM 83 CA GLY B 6 -0.073 -8.732 0.592 1.00 0.00 C ATOM 84 C GLY B 6 -1.194 -8.620 1.604 1.00 0.00 C ATOM 85 O GLY B 6 -2.002 -9.535 1.744 1.00 0.00 O ATOM 0 H GLY B 6 -0.149 -10.791 0.950 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.743 -8.068 0.879 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.429 -8.397 -0.382 1.00 0.00 H new ATOM 89 N VAL B 7 -1.241 -7.502 2.309 1.00 0.00 N ATOM 90 CA VAL B 7 -2.271 -7.271 3.310 1.00 0.00 C ATOM 91 C VAL B 7 -3.327 -6.312 2.769 1.00 0.00 C ATOM 92 O VAL B 7 -3.024 -5.435 1.957 1.00 0.00 O ATOM 93 CB VAL B 7 -1.662 -6.727 4.628 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.923 -5.418 4.396 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.728 -6.562 5.702 1.00 0.00 C ATOM 0 H VAL B 7 -0.575 -6.736 2.206 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.746 -8.226 3.534 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.939 -7.463 4.981 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.508 -5.063 5.339 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.116 -5.578 3.681 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.615 -4.674 4.001 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -2.270 -6.179 6.614 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.488 -5.861 5.356 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -3.191 -7.527 5.906 1.00 0.00 H new ATOM 105 N ARG B 8 -4.564 -6.486 3.206 1.00 0.00 N ATOM 106 CA ARG B 8 -5.652 -5.629 2.758 1.00 0.00 C ATOM 107 C ARG B 8 -5.467 -4.216 3.288 1.00 0.00 C ATOM 108 O ARG B 8 -5.396 -3.997 4.496 1.00 0.00 O ATOM 109 CB ARG B 8 -7.005 -6.179 3.213 1.00 0.00 C ATOM 110 CG ARG B 8 -7.789 -6.877 2.112 1.00 0.00 C ATOM 111 CD ARG B 8 -7.055 -8.097 1.573 1.00 0.00 C ATOM 112 NE ARG B 8 -7.805 -8.766 0.505 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.958 -9.417 0.681 1.00 0.00 C ATOM 114 NH1 ARG B 8 -9.481 -9.545 1.899 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.582 -9.949 -0.362 1.00 0.00 N ATOM 0 H ARG B 8 -4.840 -7.211 3.869 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.634 -5.607 1.668 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.844 -6.881 4.032 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.605 -5.359 3.609 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.762 -7.181 2.497 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.973 -6.176 1.298 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.079 -7.794 1.195 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.877 -8.801 2.386 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.419 -8.732 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.001 -9.145 2.705 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.362 -10.043 2.026 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.181 -9.860 -1.296 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.463 -10.447 -0.230 1.00 0.00 H new ATOM 129 N LEU B 9 -5.392 -3.266 2.374 1.00 0.00 N ATOM 130 CA LEU B 9 -5.219 -1.865 2.726 1.00 0.00 C ATOM 131 C LEU B 9 -6.321 -1.054 2.072 1.00 0.00 C ATOM 132 O LEU B 9 -6.548 -1.179 0.870 1.00 0.00 O ATOM 133 CB LEU B 9 -3.848 -1.365 2.257 1.00 0.00 C ATOM 134 CG LEU B 9 -2.648 -2.190 2.732 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.368 -1.680 2.094 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.534 -2.156 4.248 1.00 0.00 C ATOM 0 H LEU B 9 -5.449 -3.441 1.371 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.273 -1.752 3.809 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.842 -1.342 1.167 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.719 -0.338 2.598 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.803 -3.224 2.425 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.525 -2.277 2.442 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.445 -1.759 1.010 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.213 -0.637 2.372 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.675 -2.749 4.562 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.405 -1.126 4.580 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.441 -2.569 4.690 1.00 0.00 H new ATOM 148 N CYS B 10 -7.025 -0.246 2.853 1.00 0.00 N ATOM 149 CA CYS B 10 -8.124 0.542 2.316 1.00 0.00 C ATOM 150 C CYS B 10 -8.138 1.963 2.873 1.00 0.00 C ATOM 151 O CYS B 10 -7.836 2.186 4.042 1.00 0.00 O ATOM 152 CB CYS B 10 -9.459 -0.140 2.635 1.00 0.00 C ATOM 153 SG CYS B 10 -9.623 -1.818 1.944 1.00 0.00 S ATOM 0 H CYS B 10 -6.857 -0.120 3.851 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.981 0.606 1.237 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.579 -0.191 3.717 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.271 0.479 2.254 1.00 0.00 H new ATOM 158 N GLY B 11 -8.515 2.907 2.013 1.00 0.00 N ATOM 159 CA GLY B 11 -8.614 4.306 2.393 1.00 0.00 C ATOM 160 C GLY B 11 -7.410 4.850 3.135 1.00 0.00 C ATOM 161 O GLY B 11 -6.270 4.692 2.700 1.00 0.00 O ATOM 0 H GLY B 11 -8.758 2.721 1.040 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.769 4.902 1.494 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.498 4.437 3.018 1.00 0.00 H new ATOM 165 N ARG B 12 -7.691 5.503 4.259 1.00 0.00 N ATOM 166 CA ARG B 12 -6.672 6.118 5.110 1.00 0.00 C ATOM 167 C ARG B 12 -5.572 5.131 5.469 1.00 0.00 C ATOM 168 O ARG B 12 -4.393 5.483 5.496 1.00 0.00 O ATOM 169 CB ARG B 12 -7.314 6.614 6.405 1.00 0.00 C ATOM 170 CG ARG B 12 -8.692 7.220 6.215 1.00 0.00 C ATOM 171 CD ARG B 12 -9.467 7.232 7.520 1.00 0.00 C ATOM 172 NE ARG B 12 -9.522 5.900 8.132 1.00 0.00 N ATOM 173 CZ ARG B 12 -10.205 5.616 9.241 1.00 0.00 C ATOM 174 NH1 ARG B 12 -10.936 6.554 9.838 1.00 0.00 N ATOM 175 NH2 ARG B 12 -10.158 4.394 9.752 1.00 0.00 N ATOM 0 H ARG B 12 -8.641 5.622 4.610 1.00 0.00 H new ATOM 0 HA ARG B 12 -6.235 6.946 4.552 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.387 5.782 7.105 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.661 7.358 6.861 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -8.596 8.237 5.836 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -9.243 6.651 5.466 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -9.001 7.932 8.213 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -10.480 7.591 7.338 1.00 0.00 H new ATOM 0 HE ARG B 12 -9.006 5.145 7.681 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -10.976 7.495 9.447 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -11.457 6.332 10.686 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -9.600 3.672 9.297 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -10.680 4.176 10.601 1.00 0.00 H new ATOM 189 N GLU B 13 -5.980 3.908 5.756 1.00 0.00 N ATOM 190 CA GLU B 13 -5.069 2.849 6.135 1.00 0.00 C ATOM 191 C GLU B 13 -4.074 2.579 5.020 1.00 0.00 C ATOM 192 O GLU B 13 -2.875 2.458 5.263 1.00 0.00 O ATOM 193 CB GLU B 13 -5.861 1.584 6.456 1.00 0.00 C ATOM 194 CG GLU B 13 -6.638 1.632 7.774 1.00 0.00 C ATOM 195 CD GLU B 13 -7.864 2.547 7.772 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.197 3.146 6.724 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.506 2.669 8.832 1.00 0.00 O ATOM 0 H GLU B 13 -6.959 3.622 5.732 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.514 3.159 7.020 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.562 1.395 5.643 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.173 0.739 6.486 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -6.959 0.621 8.026 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.962 1.958 8.565 1.00 0.00 H new ATOM 204 N PHE B 14 -4.578 2.513 3.795 1.00 0.00 N ATOM 205 CA PHE B 14 -3.733 2.283 2.634 1.00 0.00 C ATOM 206 C PHE B 14 -2.748 3.430 2.474 1.00 0.00 C ATOM 207 O PHE B 14 -1.547 3.213 2.310 1.00 0.00 O ATOM 208 CB PHE B 14 -4.581 2.141 1.367 1.00 0.00 C ATOM 209 CG PHE B 14 -3.767 2.067 0.103 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.649 1.249 0.024 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.115 2.825 -1.003 1.00 0.00 C ATOM 212 CE1 PHE B 14 -1.894 1.191 -1.130 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.364 2.770 -2.162 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.252 1.953 -2.224 1.00 0.00 C ATOM 0 H PHE B 14 -5.570 2.616 3.581 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.182 1.355 2.786 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.193 1.243 1.448 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.264 2.988 1.300 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.366 0.650 0.877 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.983 3.466 -0.959 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.025 0.551 -1.177 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.646 3.365 -3.018 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.663 1.910 -3.128 1.00 0.00 H new ATOM 224 N ILE B 15 -3.261 4.650 2.535 1.00 0.00 N ATOM 225 CA ILE B 15 -2.427 5.833 2.405 1.00 0.00 C ATOM 226 C ILE B 15 -1.372 5.866 3.506 1.00 0.00 C ATOM 227 O ILE B 15 -0.200 6.106 3.235 1.00 0.00 O ATOM 228 CB ILE B 15 -3.264 7.144 2.425 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.879 7.424 1.046 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.418 8.334 2.864 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.979 6.467 0.647 1.00 0.00 C ATOM 0 H ILE B 15 -4.252 4.846 2.674 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.933 5.774 1.435 1.00 0.00 H new ATOM 0 HB ILE B 15 -4.068 7.005 3.148 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.277 8.439 1.038 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -3.090 7.385 0.295 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -3.031 9.235 2.868 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -2.031 8.155 3.867 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.586 8.464 2.172 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.357 6.737 -0.339 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -4.585 5.451 0.619 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -5.790 6.521 1.373 1.00 0.00 H new ATOM 243 N ARG B 16 -1.777 5.609 4.745 1.00 0.00 N ATOM 244 CA ARG B 16 -0.830 5.618 5.853 1.00 0.00 C ATOM 245 C ARG B 16 0.209 4.516 5.671 1.00 0.00 C ATOM 246 O ARG B 16 1.374 4.704 5.995 1.00 0.00 O ATOM 247 CB ARG B 16 -1.543 5.448 7.192 1.00 0.00 C ATOM 248 CG ARG B 16 -0.792 6.065 8.369 1.00 0.00 C ATOM 249 CD ARG B 16 -1.185 7.523 8.603 1.00 0.00 C ATOM 250 NE ARG B 16 -0.595 8.458 7.634 1.00 0.00 N ATOM 251 CZ ARG B 16 0.634 8.990 7.740 1.00 0.00 C ATOM 252 NH1 ARG B 16 1.434 8.646 8.746 1.00 0.00 N ATOM 253 NH2 ARG B 16 1.062 9.871 6.840 1.00 0.00 N ATOM 0 H ARG B 16 -2.740 5.395 5.005 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.328 6.586 5.856 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.533 5.900 7.127 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -1.690 4.385 7.383 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -0.994 5.487 9.270 1.00 0.00 H new ATOM 0 HG3 ARG B 16 0.281 6.004 8.185 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -2.271 7.608 8.562 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.880 7.815 9.608 1.00 0.00 H new ATOM 0 HE ARG B 16 -1.158 8.721 6.825 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.116 7.974 9.444 1.00 0.00 H new ATOM 0 HH12 ARG B 16 2.366 9.055 8.819 1.00 0.00 H new ATOM 0 HH21 ARG B 16 0.456 10.145 6.066 1.00 0.00 H new ATOM 0 HH22 ARG B 16 1.996 10.273 6.924 1.00 0.00 H new ATOM 267 N ALA B 17 -0.222 3.376 5.142 1.00 0.00 N ATOM 268 CA ALA B 17 0.675 2.246 4.904 1.00 0.00 C ATOM 269 C ALA B 17 1.749 2.613 3.883 1.00 0.00 C ATOM 270 O ALA B 17 2.913 2.233 4.030 1.00 0.00 O ATOM 271 CB ALA B 17 -0.109 1.028 4.442 1.00 0.00 C ATOM 0 H ALA B 17 -1.190 3.208 4.868 1.00 0.00 H new ATOM 0 HA ALA B 17 1.169 2.000 5.844 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.576 0.198 4.270 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.832 0.749 5.208 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.634 1.263 3.516 1.00 0.00 H new ATOM 277 N VAL B 18 1.362 3.380 2.865 1.00 0.00 N ATOM 278 CA VAL B 18 2.305 3.828 1.847 1.00 0.00 C ATOM 279 C VAL B 18 3.336 4.722 2.508 1.00 0.00 C ATOM 280 O VAL B 18 4.538 4.615 2.264 1.00 0.00 O ATOM 281 CB VAL B 18 1.596 4.598 0.707 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.609 5.170 -0.275 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.610 3.697 -0.017 1.00 0.00 C ATOM 0 H VAL B 18 0.404 3.702 2.725 1.00 0.00 H new ATOM 0 HA VAL B 18 2.781 2.954 1.402 1.00 0.00 H new ATOM 0 HB VAL B 18 1.046 5.427 1.153 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.086 5.706 -1.067 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.276 5.855 0.248 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.192 4.358 -0.711 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.123 4.258 -0.814 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.141 2.846 -0.444 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.141 3.340 0.687 1.00 0.00 H new ATOM 293 N ILE B 19 2.837 5.575 3.388 1.00 0.00 N ATOM 294 CA ILE B 19 3.676 6.481 4.154 1.00 0.00 C ATOM 295 C ILE B 19 4.583 5.679 5.086 1.00 0.00 C ATOM 296 O ILE B 19 5.768 5.980 5.238 1.00 0.00 O ATOM 297 CB ILE B 19 2.821 7.474 4.974 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.410 8.685 4.132 1.00 0.00 C ATOM 299 CG2 ILE B 19 3.580 7.932 6.203 1.00 0.00 C ATOM 300 CD1 ILE B 19 1.603 8.358 2.896 1.00 0.00 C ATOM 0 H ILE B 19 1.841 5.658 3.591 1.00 0.00 H new ATOM 0 HA ILE B 19 4.286 7.056 3.457 1.00 0.00 H new ATOM 0 HB ILE B 19 1.915 6.954 5.285 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.830 9.364 4.757 1.00 0.00 H new ATOM 0 HG13 ILE B 19 3.310 9.221 3.829 1.00 0.00 H new ATOM 0 HG21 ILE B 19 2.966 8.631 6.771 1.00 0.00 H new ATOM 0 HG22 ILE B 19 3.818 7.070 6.826 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.503 8.425 5.898 1.00 0.00 H new ATOM 0 HD11 ILE B 19 1.360 9.279 2.366 1.00 0.00 H new ATOM 0 HD12 ILE B 19 2.185 7.707 2.244 1.00 0.00 H new ATOM 0 HD13 ILE B 19 0.682 7.852 3.186 1.00 0.00 H new ATOM 312 N PHE B 20 4.009 4.641 5.687 1.00 0.00 N ATOM 313 CA PHE B 20 4.736 3.758 6.588 1.00 0.00 C ATOM 314 C PHE B 20 5.906 3.128 5.858 1.00 0.00 C ATOM 315 O PHE B 20 6.982 2.946 6.423 1.00 0.00 O ATOM 316 CB PHE B 20 3.808 2.672 7.134 1.00 0.00 C ATOM 317 CG PHE B 20 3.295 2.957 8.515 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.797 4.206 8.843 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.318 1.971 9.484 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.329 4.466 10.117 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.855 2.225 10.759 1.00 0.00 C ATOM 322 CZ PHE B 20 2.358 3.474 11.077 1.00 0.00 C ATOM 0 H PHE B 20 3.028 4.390 5.562 1.00 0.00 H new ATOM 0 HA PHE B 20 5.113 4.344 7.426 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.961 2.556 6.458 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.341 1.721 7.143 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.774 4.985 8.096 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.702 0.992 9.240 1.00 0.00 H new ATOM 0 HE1 PHE B 20 1.941 5.444 10.361 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.881 1.447 11.508 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.993 3.674 12.074 1.00 0.00 H new ATOM 332 N THR B 21 5.687 2.829 4.586 1.00 0.00 N ATOM 333 CA THR B 21 6.715 2.252 3.744 1.00 0.00 C ATOM 334 C THR B 21 7.865 3.249 3.575 1.00 0.00 C ATOM 335 O THR B 21 9.032 2.869 3.479 1.00 0.00 O ATOM 336 CB THR B 21 6.135 1.858 2.369 1.00 0.00 C ATOM 337 OG1 THR B 21 5.015 0.978 2.552 1.00 0.00 O ATOM 338 CG2 THR B 21 7.184 1.176 1.504 1.00 0.00 C ATOM 0 H THR B 21 4.795 2.980 4.114 1.00 0.00 H new ATOM 0 HA THR B 21 7.095 1.349 4.222 1.00 0.00 H new ATOM 0 HB THR B 21 5.813 2.767 1.862 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.280 1.468 2.977 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.746 0.910 0.542 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.022 1.855 1.346 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.537 0.274 2.003 1.00 0.00 H new ATOM 346 N CYS B 22 7.518 4.536 3.573 1.00 0.00 N ATOM 347 CA CYS B 22 8.499 5.610 3.452 1.00 0.00 C ATOM 348 C CYS B 22 9.274 5.778 4.758 1.00 0.00 C ATOM 349 O CYS B 22 10.267 6.501 4.813 1.00 0.00 O ATOM 350 CB CYS B 22 7.811 6.934 3.115 1.00 0.00 C ATOM 351 SG CYS B 22 6.767 6.902 1.622 1.00 0.00 S ATOM 0 H CYS B 22 6.554 4.860 3.655 1.00 0.00 H new ATOM 0 HA CYS B 22 9.186 5.342 2.650 1.00 0.00 H new ATOM 0 HB2 CYS B 22 7.196 7.233 3.964 1.00 0.00 H new ATOM 0 HB3 CYS B 22 8.575 7.701 2.989 1.00 0.00 H new ATOM 356 N GLY B 23 8.795 5.120 5.810 1.00 0.00 N ATOM 357 CA GLY B 23 9.430 5.206 7.112 1.00 0.00 C ATOM 358 C GLY B 23 9.252 6.566 7.757 1.00 0.00 C ATOM 359 O GLY B 23 10.078 6.984 8.568 1.00 0.00 O ATOM 0 H GLY B 23 7.969 4.522 5.781 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.014 4.440 7.767 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.494 4.993 7.008 1.00 0.00 H new ATOM 363 N GLY B 24 8.165 7.250 7.398 1.00 0.00 N ATOM 364 CA GLY B 24 7.876 8.568 7.950 1.00 0.00 C ATOM 365 C GLY B 24 9.020 9.549 7.763 1.00 0.00 C ATOM 366 O GLY B 24 9.227 10.442 8.581 1.00 0.00 O ATOM 0 H GLY B 24 7.474 6.912 6.729 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.980 8.967 7.475 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.657 8.471 9.013 1.00 0.00 H new ATOM 370 N SER B 25 9.773 9.369 6.691 1.00 0.00 N ATOM 371 CA SER B 25 10.916 10.222 6.397 1.00 0.00 C ATOM 372 C SER B 25 10.544 11.352 5.444 1.00 0.00 C ATOM 373 O SER B 25 11.388 11.843 4.693 1.00 0.00 O ATOM 374 CB SER B 25 12.010 9.373 5.775 1.00 0.00 C ATOM 375 OG SER B 25 12.349 8.284 6.618 1.00 0.00 O ATOM 0 H SER B 25 9.612 8.633 6.003 1.00 0.00 H new ATOM 0 HA SER B 25 11.260 10.673 7.328 1.00 0.00 H new ATOM 0 HB2 SER B 25 11.678 8.998 4.807 1.00 0.00 H new ATOM 0 HB3 SER B 25 12.893 9.986 5.594 1.00 0.00 H new ATOM 0 HG SER B 25 13.054 7.751 6.196 1.00 0.00 H new ATOM 381 N ARG B 26 9.286 11.759 5.477 1.00 0.00 N ATOM 382 CA ARG B 26 8.803 12.831 4.613 1.00 0.00 C ATOM 383 C ARG B 26 7.348 13.160 4.921 1.00 0.00 C ATOM 384 O ARG B 26 6.913 14.299 4.763 1.00 0.00 O ATOM 385 CB ARG B 26 8.950 12.439 3.135 1.00 0.00 C ATOM 386 CG ARG B 26 8.514 13.525 2.163 1.00 0.00 C ATOM 387 CD ARG B 26 8.996 13.244 0.745 1.00 0.00 C ATOM 388 NE ARG B 26 8.468 11.991 0.190 1.00 0.00 N ATOM 389 CZ ARG B 26 7.181 11.775 -0.108 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.263 12.707 0.140 1.00 0.00 N ATOM 391 NH2 ARG B 26 6.813 10.622 -0.656 1.00 0.00 N ATOM 0 H ARG B 26 8.576 11.364 6.094 1.00 0.00 H new ATOM 0 HA ARG B 26 9.408 13.717 4.805 1.00 0.00 H new ATOM 0 HB2 ARG B 26 9.992 12.186 2.938 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.363 11.540 2.948 1.00 0.00 H new ATOM 0 HG2 ARG B 26 7.427 13.602 2.168 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.904 14.487 2.495 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.704 14.071 0.099 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.085 13.205 0.740 1.00 0.00 H new ATOM 0 HE ARG B 26 9.128 11.232 0.020 1.00 0.00 H new ATOM 0 HH11 ARG B 26 6.538 13.595 0.561 1.00 0.00 H new ATOM 0 HH12 ARG B 26 5.285 12.533 -0.091 1.00 0.00 H new ATOM 0 HH21 ARG B 26 7.511 9.903 -0.849 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.833 10.455 -0.884 1.00 0.00 H new ATOM 405 N TRP B 27 6.606 12.151 5.347 1.00 0.00 N ATOM 406 CA TRP B 27 5.198 12.301 5.670 1.00 0.00 C ATOM 407 C TRP B 27 4.729 11.098 6.474 1.00 0.00 C ATOM 408 O TRP B 27 5.582 10.227 6.748 1.00 0.00 O ATOM 409 CB TRP B 27 4.360 12.452 4.388 1.00 0.00 C ATOM 410 CG TRP B 27 4.572 11.369 3.353 1.00 0.00 C ATOM 411 CD1 TRP B 27 5.501 10.359 3.364 1.00 0.00 C ATOM 412 CD2 TRP B 27 3.808 11.189 2.157 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.358 9.577 2.245 1.00 0.00 N ATOM 414 CE2 TRP B 27 4.325 10.062 1.491 1.00 0.00 C ATOM 415 CE3 TRP B 27 2.733 11.874 1.584 1.00 0.00 C ATOM 416 CZ2 TRP B 27 3.805 9.607 0.284 1.00 0.00 C ATOM 417 CZ3 TRP B 27 2.217 11.419 0.386 1.00 0.00 C ATOM 418 CH2 TRP B 27 2.753 10.294 -0.253 1.00 0.00 C ATOM 419 OXT TRP B 27 3.524 11.021 6.814 1.00 0.00 O ATOM 0 H TRP B 27 6.964 11.205 5.478 1.00 0.00 H new ATOM 0 HA TRP B 27 5.066 13.203 6.267 1.00 0.00 H new ATOM 0 HB2 TRP B 27 3.305 12.470 4.662 1.00 0.00 H new ATOM 0 HB3 TRP B 27 4.588 13.417 3.934 1.00 0.00 H new ATOM 0 HD1 TRP B 27 6.237 10.202 4.139 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.930 8.765 2.013 1.00 0.00 H new ATOM 0 HE3 TRP B 27 2.313 12.743 2.069 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.218 8.741 -0.212 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 1.386 11.940 -0.066 1.00 0.00 H new ATOM 0 HH2 TRP B 27 2.327 9.963 -1.188 1.00 0.00 H new ATOM 445 N ASP A 5 -3.479 -2.596 -10.275 1.00 0.00 N ATOM 446 CA ASP A 5 -3.176 -3.812 -9.520 1.00 0.00 C ATOM 447 C ASP A 5 -2.705 -3.448 -8.116 1.00 0.00 C ATOM 448 O ASP A 5 -2.902 -4.201 -7.170 1.00 0.00 O ATOM 449 CB ASP A 5 -2.126 -4.642 -10.269 1.00 0.00 C ATOM 450 CG ASP A 5 -1.254 -5.502 -9.363 1.00 0.00 C ATOM 451 OD1 ASP A 5 -0.329 -4.954 -8.728 1.00 0.00 O ATOM 452 OD2 ASP A 5 -1.497 -6.727 -9.275 1.00 0.00 O ATOM 0 HA ASP A 5 -4.077 -4.418 -9.424 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.632 -5.287 -10.987 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.486 -3.969 -10.840 1.00 0.00 H new ATOM 457 N LEU A 6 -2.111 -2.271 -7.989 1.00 0.00 N ATOM 458 CA LEU A 6 -1.647 -1.797 -6.703 1.00 0.00 C ATOM 459 C LEU A 6 -2.830 -1.266 -5.874 1.00 0.00 C ATOM 460 O LEU A 6 -3.468 -2.020 -5.152 1.00 0.00 O ATOM 461 CB LEU A 6 -0.569 -0.714 -6.883 1.00 0.00 C ATOM 462 CG LEU A 6 0.697 -0.893 -6.040 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.353 -1.197 -4.590 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.578 -1.982 -6.628 1.00 0.00 C ATOM 0 H LEU A 6 -1.941 -1.630 -8.764 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.198 -2.631 -6.163 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.282 -0.683 -7.934 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.009 0.254 -6.644 1.00 0.00 H new ATOM 0 HG LEU A 6 1.252 0.045 -6.059 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.272 -1.319 -4.016 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.228 -0.374 -4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.231 -2.116 -4.540 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.473 -2.096 -6.016 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.029 -2.924 -6.647 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.865 -1.709 -7.644 1.00 0.00 H new ATOM 476 N GLN A 7 -3.108 0.032 -5.989 1.00 0.00 N ATOM 477 CA GLN A 7 -4.185 0.689 -5.243 1.00 0.00 C ATOM 478 C GLN A 7 -5.539 -0.008 -5.382 1.00 0.00 C ATOM 479 O GLN A 7 -6.178 -0.354 -4.386 1.00 0.00 O ATOM 480 CB GLN A 7 -4.306 2.132 -5.731 1.00 0.00 C ATOM 481 CG GLN A 7 -5.422 2.919 -5.065 1.00 0.00 C ATOM 482 CD GLN A 7 -5.432 4.377 -5.479 1.00 0.00 C ATOM 483 OE1 GLN A 7 -4.496 5.119 -5.198 1.00 0.00 O ATOM 484 NE2 GLN A 7 -6.491 4.793 -6.155 1.00 0.00 N ATOM 0 H GLN A 7 -2.592 0.661 -6.604 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.921 0.643 -4.186 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.360 2.644 -5.556 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.472 2.128 -6.808 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.381 2.467 -5.317 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.313 2.853 -3.983 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.248 4.143 -6.368 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.550 5.764 -6.463 1.00 0.00 H new ATOM 493 N THR A 8 -5.976 -0.178 -6.613 1.00 0.00 N ATOM 494 CA THR A 8 -7.264 -0.793 -6.908 1.00 0.00 C ATOM 495 C THR A 8 -7.396 -2.208 -6.326 1.00 0.00 C ATOM 496 O THR A 8 -8.465 -2.586 -5.840 1.00 0.00 O ATOM 497 CB THR A 8 -7.487 -0.823 -8.433 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.522 0.518 -8.940 1.00 0.00 O ATOM 499 CG2 THR A 8 -8.763 -1.551 -8.816 1.00 0.00 C ATOM 0 H THR A 8 -5.452 0.105 -7.441 1.00 0.00 H new ATOM 0 HA THR A 8 -8.031 -0.184 -6.429 1.00 0.00 H new ATOM 0 HB THR A 8 -6.656 -1.371 -8.876 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.662 0.498 -9.910 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.874 -1.544 -9.900 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.714 -2.581 -8.463 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.618 -1.051 -8.361 1.00 0.00 H new ATOM 507 N LEU A 9 -6.333 -2.995 -6.381 1.00 0.00 N ATOM 508 CA LEU A 9 -6.385 -4.360 -5.870 1.00 0.00 C ATOM 509 C LEU A 9 -5.872 -4.484 -4.432 1.00 0.00 C ATOM 510 O LEU A 9 -5.576 -5.588 -3.976 1.00 0.00 O ATOM 511 CB LEU A 9 -5.610 -5.309 -6.794 1.00 0.00 C ATOM 512 CG LEU A 9 -6.403 -5.880 -7.977 1.00 0.00 C ATOM 513 CD1 LEU A 9 -6.766 -4.793 -8.974 1.00 0.00 C ATOM 514 CD2 LEU A 9 -5.607 -6.984 -8.659 1.00 0.00 C ATOM 0 H LEU A 9 -5.432 -2.718 -6.770 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.437 -4.644 -5.854 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.742 -4.778 -7.185 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.233 -6.140 -6.198 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.331 -6.300 -7.590 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.327 -5.230 -9.800 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.376 -4.036 -8.481 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.856 -4.332 -9.357 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.180 -7.381 -9.497 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.663 -6.579 -9.024 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.407 -7.783 -7.945 1.00 0.00 H new ATOM 526 N CYS A 10 -5.789 -3.373 -3.705 1.00 0.00 N ATOM 527 CA CYS A 10 -5.329 -3.418 -2.316 1.00 0.00 C ATOM 528 C CYS A 10 -6.385 -4.041 -1.410 1.00 0.00 C ATOM 529 O CYS A 10 -6.077 -4.881 -0.563 1.00 0.00 O ATOM 530 CB CYS A 10 -4.963 -2.022 -1.803 1.00 0.00 C ATOM 531 SG CYS A 10 -3.300 -1.465 -2.288 1.00 0.00 S ATOM 0 H CYS A 10 -6.030 -2.442 -4.046 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.434 -4.040 -2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.697 -1.306 -2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.034 -2.016 -0.715 1.00 0.00 H new ATOM 536 N CYS A 11 -7.629 -3.627 -1.591 1.00 0.00 N ATOM 537 CA CYS A 11 -8.729 -4.148 -0.792 1.00 0.00 C ATOM 538 C CYS A 11 -9.208 -5.482 -1.348 1.00 0.00 C ATOM 539 O CYS A 11 -9.577 -6.388 -0.602 1.00 0.00 O ATOM 540 CB CYS A 11 -9.891 -3.149 -0.767 1.00 0.00 C ATOM 541 SG CYS A 11 -9.467 -1.527 -0.059 1.00 0.00 S ATOM 0 H CYS A 11 -7.903 -2.931 -2.284 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.369 -4.299 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.253 -3.005 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.713 -3.579 -0.194 1.00 0.00 H new ATOM 546 N THR A 12 -9.224 -5.578 -2.668 1.00 0.00 N ATOM 547 CA THR A 12 -9.686 -6.774 -3.355 1.00 0.00 C ATOM 548 C THR A 12 -8.730 -7.957 -3.196 1.00 0.00 C ATOM 549 O THR A 12 -9.158 -9.068 -2.885 1.00 0.00 O ATOM 550 CB THR A 12 -9.856 -6.483 -4.852 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.412 -5.173 -5.023 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.761 -7.514 -5.511 1.00 0.00 C ATOM 0 H THR A 12 -8.918 -4.831 -3.292 1.00 0.00 H new ATOM 0 HA THR A 12 -10.637 -7.047 -2.898 1.00 0.00 H new ATOM 0 HB THR A 12 -8.877 -6.536 -5.328 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.701 -4.546 -5.273 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.864 -7.283 -6.571 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.326 -8.507 -5.396 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.743 -7.492 -5.038 1.00 0.00 H new ATOM 560 N ASP A 13 -7.445 -7.730 -3.435 1.00 0.00 N ATOM 561 CA ASP A 13 -6.465 -8.802 -3.348 1.00 0.00 C ATOM 562 C ASP A 13 -5.564 -8.627 -2.133 1.00 0.00 C ATOM 563 O ASP A 13 -5.647 -9.395 -1.176 1.00 0.00 O ATOM 564 CB ASP A 13 -5.642 -8.826 -4.640 1.00 0.00 C ATOM 565 CG ASP A 13 -4.794 -10.072 -4.801 1.00 0.00 C ATOM 566 OD1 ASP A 13 -3.841 -10.260 -4.023 1.00 0.00 O ATOM 567 OD2 ASP A 13 -5.046 -10.846 -5.749 1.00 0.00 O ATOM 0 H ASP A 13 -7.060 -6.820 -3.689 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.983 -9.753 -3.228 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.317 -8.745 -5.492 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.993 -7.950 -4.663 1.00 0.00 H new ATOM 572 N GLY A 14 -4.723 -7.605 -2.163 1.00 0.00 N ATOM 573 CA GLY A 14 -3.828 -7.350 -1.050 1.00 0.00 C ATOM 574 C GLY A 14 -2.556 -6.654 -1.487 1.00 0.00 C ATOM 575 O GLY A 14 -1.978 -6.994 -2.516 1.00 0.00 O ATOM 0 H GLY A 14 -4.643 -6.946 -2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.339 -6.737 -0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.576 -8.293 -0.565 1.00 0.00 H new ATOM 579 N CYS A 15 -2.118 -5.675 -0.714 1.00 0.00 N ATOM 580 CA CYS A 15 -0.909 -4.935 -1.047 1.00 0.00 C ATOM 581 C CYS A 15 0.138 -5.062 0.048 1.00 0.00 C ATOM 582 O CYS A 15 -0.178 -5.042 1.236 1.00 0.00 O ATOM 583 CB CYS A 15 -1.243 -3.465 -1.283 1.00 0.00 C ATOM 584 SG CYS A 15 -2.314 -3.185 -2.725 1.00 0.00 S ATOM 0 H CYS A 15 -2.578 -5.374 0.145 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.495 -5.362 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.732 -3.065 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.316 -2.907 -1.415 1.00 0.00 H new ATOM 589 N SER A 16 1.387 -5.193 -0.359 1.00 0.00 N ATOM 590 CA SER A 16 2.483 -5.315 0.577 1.00 0.00 C ATOM 591 C SER A 16 3.342 -4.056 0.542 1.00 0.00 C ATOM 592 O SER A 16 3.298 -3.296 -0.427 1.00 0.00 O ATOM 593 CB SER A 16 3.332 -6.543 0.242 1.00 0.00 C ATOM 594 OG SER A 16 4.426 -6.669 1.136 1.00 0.00 O ATOM 0 H SER A 16 1.666 -5.217 -1.340 1.00 0.00 H new ATOM 0 HA SER A 16 2.076 -5.436 1.581 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.714 -7.440 0.290 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.701 -6.465 -0.781 1.00 0.00 H new ATOM 0 HG SER A 16 4.860 -7.537 1.001 1.00 0.00 H new ATOM 600 N MET A 17 4.137 -3.853 1.587 1.00 0.00 N ATOM 601 CA MET A 17 5.028 -2.698 1.661 1.00 0.00 C ATOM 602 C MET A 17 6.022 -2.727 0.503 1.00 0.00 C ATOM 603 O MET A 17 6.540 -1.695 0.081 1.00 0.00 O ATOM 604 CB MET A 17 5.757 -2.649 3.015 1.00 0.00 C ATOM 605 CG MET A 17 6.303 -3.990 3.501 1.00 0.00 C ATOM 606 SD MET A 17 7.732 -4.573 2.565 1.00 0.00 S ATOM 607 CE MET A 17 8.094 -6.104 3.421 1.00 0.00 C ATOM 0 H MET A 17 4.183 -4.473 2.396 1.00 0.00 H new ATOM 0 HA MET A 17 4.428 -1.792 1.579 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.584 -1.942 2.941 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.071 -2.259 3.767 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.580 -3.901 4.551 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.512 -4.737 3.442 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.956 -6.585 2.958 1.00 0.00 H new ATOM 0 HE2 MET A 17 8.315 -5.892 4.467 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.232 -6.768 3.359 1.00 0.00 H new ATOM 617 N THR A 18 6.260 -3.927 -0.016 1.00 0.00 N ATOM 618 CA THR A 18 7.165 -4.119 -1.133 1.00 0.00 C ATOM 619 C THR A 18 6.653 -3.377 -2.367 1.00 0.00 C ATOM 620 O THR A 18 7.416 -2.720 -3.070 1.00 0.00 O ATOM 621 CB THR A 18 7.309 -5.619 -1.449 1.00 0.00 C ATOM 622 OG1 THR A 18 7.457 -6.357 -0.224 1.00 0.00 O ATOM 623 CG2 THR A 18 8.512 -5.876 -2.346 1.00 0.00 C ATOM 0 H THR A 18 5.831 -4.787 0.327 1.00 0.00 H new ATOM 0 HA THR A 18 8.141 -3.717 -0.860 1.00 0.00 H new ATOM 0 HB THR A 18 6.412 -5.947 -1.974 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.657 -5.738 0.509 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.590 -6.943 -2.553 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.390 -5.332 -3.283 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.419 -5.537 -1.845 1.00 0.00 H new ATOM 631 N ASP A 19 5.352 -3.487 -2.613 1.00 0.00 N ATOM 632 CA ASP A 19 4.717 -2.832 -3.753 1.00 0.00 C ATOM 633 C ASP A 19 4.562 -1.341 -3.493 1.00 0.00 C ATOM 634 O ASP A 19 4.750 -0.512 -4.384 1.00 0.00 O ATOM 635 CB ASP A 19 3.326 -3.419 -4.010 1.00 0.00 C ATOM 636 CG ASP A 19 3.271 -4.923 -3.885 1.00 0.00 C ATOM 637 OD1 ASP A 19 3.303 -5.431 -2.743 1.00 0.00 O ATOM 638 OD2 ASP A 19 3.175 -5.600 -4.926 1.00 0.00 O ATOM 0 H ASP A 19 4.711 -4.028 -2.033 1.00 0.00 H new ATOM 0 HA ASP A 19 5.355 -2.996 -4.622 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.619 -2.978 -3.307 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.000 -3.134 -5.010 1.00 0.00 H new ATOM 643 N LEU A 20 4.188 -1.023 -2.262 1.00 0.00 N ATOM 644 CA LEU A 20 3.959 0.354 -1.833 1.00 0.00 C ATOM 645 C LEU A 20 5.188 1.243 -2.022 1.00 0.00 C ATOM 646 O LEU A 20 5.057 2.462 -2.120 1.00 0.00 O ATOM 647 CB LEU A 20 3.513 0.381 -0.369 1.00 0.00 C ATOM 648 CG LEU A 20 1.998 0.301 -0.133 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.374 -0.847 -0.908 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.711 0.148 1.350 1.00 0.00 C ATOM 0 H LEU A 20 4.034 -1.714 -1.528 1.00 0.00 H new ATOM 0 HA LEU A 20 3.171 0.759 -2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.988 -0.451 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.885 1.298 0.088 1.00 0.00 H new ATOM 0 HG LEU A 20 1.552 1.228 -0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.301 -0.874 -0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.550 -0.704 -1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.823 -1.788 -0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.634 0.092 1.508 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.180 -0.764 1.719 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.113 1.006 1.889 1.00 0.00 H new ATOM 662 N SER A 21 6.370 0.636 -2.067 1.00 0.00 N ATOM 663 CA SER A 21 7.613 1.381 -2.242 1.00 0.00 C ATOM 664 C SER A 21 7.547 2.281 -3.479 1.00 0.00 C ATOM 665 O SER A 21 8.014 3.419 -3.455 1.00 0.00 O ATOM 666 CB SER A 21 8.797 0.417 -2.354 1.00 0.00 C ATOM 667 OG SER A 21 8.658 -0.433 -3.479 1.00 0.00 O ATOM 0 H SER A 21 6.494 -0.373 -1.984 1.00 0.00 H new ATOM 0 HA SER A 21 7.752 2.016 -1.367 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.725 0.983 -2.435 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.868 -0.184 -1.447 1.00 0.00 H new ATOM 0 HG SER A 21 7.926 -1.065 -3.323 1.00 0.00 H new ATOM 673 N ALA A 22 6.953 1.761 -4.551 1.00 0.00 N ATOM 674 CA ALA A 22 6.812 2.509 -5.794 1.00 0.00 C ATOM 675 C ALA A 22 5.880 3.703 -5.613 1.00 0.00 C ATOM 676 O ALA A 22 6.121 4.780 -6.157 1.00 0.00 O ATOM 677 CB ALA A 22 6.301 1.598 -6.901 1.00 0.00 C ATOM 0 H ALA A 22 6.561 0.820 -4.581 1.00 0.00 H new ATOM 0 HA ALA A 22 7.794 2.889 -6.076 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.200 2.169 -7.824 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.006 0.781 -7.055 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.330 1.191 -6.618 1.00 0.00 H new ATOM 683 N LEU A 23 4.820 3.505 -4.838 1.00 0.00 N ATOM 684 CA LEU A 23 3.851 4.561 -4.574 1.00 0.00 C ATOM 685 C LEU A 23 4.455 5.618 -3.651 1.00 0.00 C ATOM 686 O LEU A 23 4.134 6.801 -3.749 1.00 0.00 O ATOM 687 CB LEU A 23 2.577 3.977 -3.957 1.00 0.00 C ATOM 688 CG LEU A 23 1.773 3.051 -4.880 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.562 2.491 -4.153 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.333 3.788 -6.139 1.00 0.00 C ATOM 0 H LEU A 23 4.610 2.618 -4.380 1.00 0.00 H new ATOM 0 HA LEU A 23 3.590 5.035 -5.520 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.848 3.423 -3.058 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.934 4.799 -3.643 1.00 0.00 H new ATOM 0 HG LEU A 23 2.420 2.224 -5.172 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.005 1.837 -4.824 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.891 1.923 -3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.080 3.311 -3.830 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.765 3.111 -6.777 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.708 4.637 -5.864 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.211 4.144 -6.678 1.00 0.00 H new ATOM 702 N CYS A 24 5.336 5.171 -2.765 1.00 0.00 N ATOM 703 CA CYS A 24 6.016 6.051 -1.819 1.00 0.00 C ATOM 704 C CYS A 24 6.845 7.105 -2.556 1.00 0.00 C ATOM 705 O CYS A 24 6.959 8.249 -2.108 1.00 0.00 O ATOM 706 CB CYS A 24 6.925 5.229 -0.898 1.00 0.00 C ATOM 707 SG CYS A 24 8.009 6.237 0.167 1.00 0.00 S ATOM 0 H CYS A 24 5.600 4.189 -2.681 1.00 0.00 H new ATOM 0 HA CYS A 24 5.260 6.560 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.305 4.591 -0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.543 4.570 -1.508 1.00 0.00 H new