USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 307 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 Single : A 4 GLN : amide:sc= -0.165 X(o=-0.17,f=0) USER MOD Single : A 5 THR OG1 : rot 64:sc= 0.799 USER MOD Single : A 9 THR OG1 : rot -155:sc= -1.61! USER MOD Single : A 13 SER OG : rot 72:sc= 0.543 USER MOD Single : A 14 MET CE :methyl 159:sc= -0.14 (180deg=-0.781) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 65:sc= 1.21 USER MOD Single : B 11 TYR OH : rot 180:sc=-0.00986 USER MOD Single : B 14 THR OG1 : rot 77:sc= 1.21 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 78:sc= 1.15 USER MOD Single : B 22 SER OG : rot 77:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -6.684 0.026 4.285 1.00 0.00 N ATOM 50 CA VAL B 4 -7.612 0.114 3.171 1.00 0.00 C ATOM 51 C VAL B 4 -7.493 -1.150 2.331 1.00 0.00 C ATOM 52 O VAL B 4 -6.499 -1.866 2.424 1.00 0.00 O ATOM 53 CB VAL B 4 -7.345 1.362 2.297 1.00 0.00 C ATOM 54 CG1 VAL B 4 -8.562 1.710 1.451 1.00 0.00 C ATOM 55 CG2 VAL B 4 -6.939 2.549 3.160 1.00 0.00 C ATOM 0 HA VAL B 4 -8.622 0.209 3.568 1.00 0.00 H new ATOM 0 HB VAL B 4 -6.521 1.127 1.624 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -8.345 2.591 0.847 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -8.802 0.872 0.797 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -9.411 1.917 2.103 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -6.756 3.415 2.524 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -7.739 2.778 3.864 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -6.030 2.305 3.710 1.00 0.00 H new ATOM 65 N ARG B 5 -8.501 -1.434 1.527 1.00 0.00 N ATOM 66 CA ARG B 5 -8.492 -2.635 0.711 1.00 0.00 C ATOM 67 C ARG B 5 -7.958 -2.368 -0.690 1.00 0.00 C ATOM 68 O ARG B 5 -8.714 -2.048 -1.606 1.00 0.00 O ATOM 69 CB ARG B 5 -9.893 -3.243 0.640 1.00 0.00 C ATOM 70 CG ARG B 5 -10.166 -4.257 1.739 1.00 0.00 C ATOM 71 CD ARG B 5 -10.301 -3.600 3.103 1.00 0.00 C ATOM 72 NE ARG B 5 -10.385 -4.591 4.174 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.183 -4.323 5.465 1.00 0.00 C ATOM 74 NH1 ARG B 5 -9.878 -3.089 5.858 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.269 -5.298 6.362 1.00 0.00 N ATOM 0 H ARG B 5 -9.333 -0.853 1.421 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.818 -3.347 1.187 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.632 -2.444 0.701 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -10.024 -3.724 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -11.080 -4.803 1.508 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -9.357 -4.987 1.767 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.447 -2.946 3.278 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.192 -2.972 3.118 1.00 0.00 H new ATOM 0 HE ARG B 5 -10.613 -5.551 3.917 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -9.797 -2.340 5.170 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -9.725 -2.892 6.847 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -10.489 -6.248 6.063 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.115 -5.097 7.350 1.00 0.00 H new ATOM 89 N LEU B 6 -6.647 -2.481 -0.839 1.00 0.00 N ATOM 90 CA LEU B 6 -5.998 -2.285 -2.127 1.00 0.00 C ATOM 91 C LEU B 6 -5.534 -3.639 -2.654 1.00 0.00 C ATOM 92 O LEU B 6 -4.558 -4.206 -2.166 1.00 0.00 O ATOM 93 CB LEU B 6 -4.799 -1.333 -2.016 1.00 0.00 C ATOM 94 CG LEU B 6 -5.099 0.123 -1.627 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.449 0.579 -2.162 1.00 0.00 C ATOM 96 CD2 LEU B 6 -5.028 0.299 -0.120 1.00 0.00 C ATOM 0 H LEU B 6 -6.007 -2.709 -0.078 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.715 -1.834 -2.813 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.107 -1.744 -1.281 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.281 -1.328 -2.975 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.336 0.752 -2.085 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.627 1.613 -1.867 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.453 0.506 -3.250 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.236 -0.055 -1.753 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.243 1.336 0.136 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.761 -0.352 0.357 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.029 0.039 0.230 1.00 0.00 H new ATOM 108 N CYS B 7 -6.232 -4.160 -3.644 1.00 0.00 N ATOM 109 CA CYS B 7 -5.896 -5.464 -4.194 1.00 0.00 C ATOM 110 C CYS B 7 -5.103 -5.353 -5.497 1.00 0.00 C ATOM 111 O CYS B 7 -5.571 -4.772 -6.476 1.00 0.00 O ATOM 112 CB CYS B 7 -7.177 -6.272 -4.415 1.00 0.00 C ATOM 113 SG CYS B 7 -8.361 -6.161 -3.030 1.00 0.00 S ATOM 0 H CYS B 7 -7.032 -3.705 -4.084 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.257 -5.977 -3.475 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.663 -5.924 -5.326 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.914 -7.318 -4.574 1.00 0.00 H new ATOM 118 N GLY B 8 -3.887 -5.901 -5.480 1.00 0.00 N ATOM 119 CA GLY B 8 -3.024 -5.908 -6.655 1.00 0.00 C ATOM 120 C GLY B 8 -2.731 -4.534 -7.215 1.00 0.00 C ATOM 121 O GLY B 8 -1.961 -3.775 -6.631 1.00 0.00 O ATOM 0 H GLY B 8 -3.479 -6.347 -4.659 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.082 -6.392 -6.398 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.491 -6.513 -7.432 1.00 0.00 H new ATOM 125 N LEU B 9 -3.355 -4.222 -8.347 1.00 0.00 N ATOM 126 CA LEU B 9 -3.159 -2.944 -9.025 1.00 0.00 C ATOM 127 C LEU B 9 -3.398 -1.773 -8.084 1.00 0.00 C ATOM 128 O LEU B 9 -2.652 -0.794 -8.101 1.00 0.00 O ATOM 129 CB LEU B 9 -4.091 -2.837 -10.234 1.00 0.00 C ATOM 130 CG LEU B 9 -3.879 -3.896 -11.319 1.00 0.00 C ATOM 131 CD1 LEU B 9 -4.956 -3.785 -12.386 1.00 0.00 C ATOM 132 CD2 LEU B 9 -2.497 -3.756 -11.940 1.00 0.00 C ATOM 0 H LEU B 9 -4.009 -4.846 -8.819 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.123 -2.903 -9.362 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -5.121 -2.900 -9.884 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.966 -1.851 -10.682 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.949 -4.881 -10.858 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -4.791 -4.545 -13.150 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -5.935 -3.934 -11.931 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -4.915 -2.796 -12.843 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.365 -4.517 -12.709 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.398 -2.767 -12.388 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.737 -3.883 -11.169 1.00 0.00 H new ATOM 144 N GLU B 10 -4.429 -1.886 -7.258 1.00 0.00 N ATOM 145 CA GLU B 10 -4.765 -0.834 -6.309 1.00 0.00 C ATOM 146 C GLU B 10 -3.646 -0.665 -5.285 1.00 0.00 C ATOM 147 O GLU B 10 -3.284 0.454 -4.920 1.00 0.00 O ATOM 148 CB GLU B 10 -6.088 -1.152 -5.607 1.00 0.00 C ATOM 149 CG GLU B 10 -7.205 -1.562 -6.557 1.00 0.00 C ATOM 150 CD GLU B 10 -7.271 -0.684 -7.791 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.600 0.511 -7.659 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.964 -1.181 -8.895 1.00 0.00 O ATOM 0 H GLU B 10 -5.048 -2.696 -7.226 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.879 0.103 -6.855 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.923 -1.954 -4.887 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.408 -0.277 -5.041 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.057 -2.598 -6.860 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.159 -1.517 -6.032 1.00 0.00 H new ATOM 159 N TYR B 11 -3.088 -1.786 -4.844 1.00 0.00 N ATOM 160 CA TYR B 11 -2.003 -1.777 -3.870 1.00 0.00 C ATOM 161 C TYR B 11 -0.753 -1.169 -4.489 1.00 0.00 C ATOM 162 O TYR B 11 -0.185 -0.213 -3.962 1.00 0.00 O ATOM 163 CB TYR B 11 -1.714 -3.208 -3.391 1.00 0.00 C ATOM 164 CG TYR B 11 -0.479 -3.336 -2.522 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.556 -3.184 -1.145 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.764 -3.606 -3.084 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.570 -3.297 -0.351 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.893 -3.720 -2.297 1.00 0.00 C ATOM 169 CZ TYR B 11 1.791 -3.565 -0.932 1.00 0.00 C ATOM 170 OH TYR B 11 2.914 -3.672 -0.148 1.00 0.00 O ATOM 0 H TYR B 11 -3.371 -2.718 -5.147 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.301 -1.173 -3.013 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.576 -3.573 -2.833 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.600 -3.854 -4.261 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.511 -2.974 -0.686 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.848 -3.729 -4.154 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.493 -3.176 0.719 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.851 -3.930 -2.749 1.00 0.00 H new ATOM 0 HH TYR B 11 3.691 -3.864 -0.714 1.00 0.00 H new ATOM 180 N ILE B 12 -0.355 -1.726 -5.624 1.00 0.00 N ATOM 181 CA ILE B 12 0.826 -1.276 -6.347 1.00 0.00 C ATOM 182 C ILE B 12 0.759 0.219 -6.644 1.00 0.00 C ATOM 183 O ILE B 12 1.707 0.955 -6.372 1.00 0.00 O ATOM 184 CB ILE B 12 0.976 -2.055 -7.671 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.132 -3.550 -7.396 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.162 -1.540 -8.475 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.873 -4.409 -8.613 1.00 0.00 C ATOM 0 H ILE B 12 -0.842 -2.503 -6.070 1.00 0.00 H new ATOM 0 HA ILE B 12 1.691 -1.466 -5.712 1.00 0.00 H new ATOM 0 HB ILE B 12 0.072 -1.899 -8.259 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.141 -3.743 -7.031 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.445 -3.840 -6.601 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.246 -2.106 -9.403 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.015 -0.485 -8.705 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.076 -1.660 -7.893 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.000 -5.459 -8.351 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.145 -4.244 -8.965 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.577 -4.144 -9.402 1.00 0.00 H new ATOM 199 N ARG B 13 -0.379 0.657 -7.173 1.00 0.00 N ATOM 200 CA ARG B 13 -0.587 2.058 -7.527 1.00 0.00 C ATOM 201 C ARG B 13 -0.406 2.976 -6.321 1.00 0.00 C ATOM 202 O ARG B 13 0.229 4.026 -6.421 1.00 0.00 O ATOM 203 CB ARG B 13 -1.988 2.242 -8.107 1.00 0.00 C ATOM 204 CG ARG B 13 -2.122 3.439 -9.032 1.00 0.00 C ATOM 205 CD ARG B 13 -3.534 3.547 -9.589 1.00 0.00 C ATOM 206 NE ARG B 13 -4.001 2.274 -10.146 1.00 0.00 N ATOM 207 CZ ARG B 13 -5.049 1.590 -9.674 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.753 2.057 -8.650 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.394 0.436 -10.231 1.00 0.00 N ATOM 0 H ARG B 13 -1.179 0.055 -7.368 1.00 0.00 H new ATOM 0 HA ARG B 13 0.161 2.329 -8.272 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.265 1.341 -8.654 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.698 2.348 -7.287 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.871 4.351 -8.490 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.410 3.350 -9.853 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -4.212 3.868 -8.799 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.561 4.314 -10.363 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.496 1.886 -10.943 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.496 2.944 -8.217 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.551 1.529 -8.296 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.860 0.070 -11.019 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.193 -0.085 -9.871 1.00 0.00 H new ATOM 223 N THR B 14 -0.959 2.576 -5.188 1.00 0.00 N ATOM 224 CA THR B 14 -0.860 3.372 -3.976 1.00 0.00 C ATOM 225 C THR B 14 0.569 3.376 -3.428 1.00 0.00 C ATOM 226 O THR B 14 1.077 4.418 -3.008 1.00 0.00 O ATOM 227 CB THR B 14 -1.835 2.858 -2.898 1.00 0.00 C ATOM 228 OG1 THR B 14 -3.141 2.697 -3.468 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.911 3.822 -1.722 1.00 0.00 C ATOM 0 H THR B 14 -1.481 1.706 -5.082 1.00 0.00 H new ATOM 0 HA THR B 14 -1.132 4.395 -4.236 1.00 0.00 H new ATOM 0 HB THR B 14 -1.467 1.899 -2.534 1.00 0.00 H new ATOM 0 HG1 THR B 14 -3.164 1.880 -4.008 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.606 3.434 -0.978 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.923 3.929 -1.275 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.259 4.794 -2.071 1.00 0.00 H new ATOM 237 N VAL B 15 1.224 2.220 -3.465 1.00 0.00 N ATOM 238 CA VAL B 15 2.587 2.102 -2.958 1.00 0.00 C ATOM 239 C VAL B 15 3.565 2.935 -3.782 1.00 0.00 C ATOM 240 O VAL B 15 4.323 3.734 -3.230 1.00 0.00 O ATOM 241 CB VAL B 15 3.056 0.631 -2.925 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.537 0.535 -2.584 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.232 -0.158 -1.923 1.00 0.00 C ATOM 0 H VAL B 15 0.835 1.355 -3.839 1.00 0.00 H new ATOM 0 HA VAL B 15 2.575 2.486 -1.938 1.00 0.00 H new ATOM 0 HB VAL B 15 2.911 0.205 -3.918 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.840 -0.512 -2.568 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.119 1.069 -3.335 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.714 0.979 -1.604 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.571 -1.194 -1.908 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.351 0.277 -0.931 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.181 -0.125 -2.210 1.00 0.00 H new ATOM 253 N ILE B 16 3.532 2.772 -5.103 1.00 0.00 N ATOM 254 CA ILE B 16 4.436 3.515 -5.975 1.00 0.00 C ATOM 255 C ILE B 16 4.186 5.016 -5.870 1.00 0.00 C ATOM 256 O ILE B 16 5.114 5.814 -5.990 1.00 0.00 O ATOM 257 CB ILE B 16 4.333 3.072 -7.454 1.00 0.00 C ATOM 258 CG1 ILE B 16 2.919 3.296 -8.001 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.740 1.610 -7.592 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.767 2.952 -9.468 1.00 0.00 C ATOM 0 H ILE B 16 2.896 2.139 -5.588 1.00 0.00 H new ATOM 0 HA ILE B 16 5.446 3.291 -5.631 1.00 0.00 H new ATOM 0 HB ILE B 16 5.016 3.683 -8.044 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.217 2.696 -7.422 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.644 4.340 -7.852 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.664 1.308 -8.637 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.768 1.485 -7.252 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.079 0.990 -6.986 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.739 3.137 -9.781 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.443 3.570 -10.059 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.009 1.901 -9.622 1.00 0.00 H new ATOM 272 N TYR B 17 2.936 5.391 -5.622 1.00 0.00 N ATOM 273 CA TYR B 17 2.573 6.793 -5.487 1.00 0.00 C ATOM 274 C TYR B 17 3.247 7.396 -4.259 1.00 0.00 C ATOM 275 O TYR B 17 3.898 8.439 -4.344 1.00 0.00 O ATOM 276 CB TYR B 17 1.052 6.941 -5.380 1.00 0.00 C ATOM 277 CG TYR B 17 0.574 8.377 -5.371 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.593 9.142 -6.531 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.102 8.965 -4.204 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.155 10.453 -6.528 1.00 0.00 C ATOM 281 CE2 TYR B 17 -0.339 10.275 -4.193 1.00 0.00 C ATOM 282 CZ TYR B 17 -0.310 11.014 -5.357 1.00 0.00 C ATOM 283 OH TYR B 17 -0.749 12.318 -5.351 1.00 0.00 O ATOM 0 H TYR B 17 2.158 4.741 -5.511 1.00 0.00 H new ATOM 0 HA TYR B 17 2.914 7.328 -6.373 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.586 6.419 -6.216 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.712 6.450 -4.468 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.956 8.705 -7.450 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.079 8.389 -3.291 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.177 11.035 -7.438 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.704 10.717 -3.278 1.00 0.00 H new ATOM 0 HH TYR B 17 -1.045 12.559 -4.448 1.00 0.00 H new ATOM 293 N ILE B 18 3.103 6.723 -3.124 1.00 0.00 N ATOM 294 CA ILE B 18 3.698 7.186 -1.877 1.00 0.00 C ATOM 295 C ILE B 18 5.220 7.168 -1.968 1.00 0.00 C ATOM 296 O ILE B 18 5.884 8.149 -1.623 1.00 0.00 O ATOM 297 CB ILE B 18 3.245 6.321 -0.679 1.00 0.00 C ATOM 298 CG1 ILE B 18 1.721 6.363 -0.542 1.00 0.00 C ATOM 299 CG2 ILE B 18 3.909 6.793 0.609 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.175 5.366 0.456 1.00 0.00 C ATOM 0 H ILE B 18 2.578 5.852 -3.042 1.00 0.00 H new ATOM 0 HA ILE B 18 3.357 8.209 -1.716 1.00 0.00 H new ATOM 0 HB ILE B 18 3.551 5.291 -0.862 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.419 7.367 -0.243 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.272 6.172 -1.517 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.576 6.170 1.439 1.00 0.00 H new ATOM 0 HG22 ILE B 18 4.992 6.716 0.509 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.635 7.830 0.801 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.089 5.453 0.500 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.446 4.356 0.147 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.596 5.569 1.441 1.00 0.00 H new ATOM 312 N CYS B 19 5.763 6.059 -2.456 1.00 0.00 N ATOM 313 CA CYS B 19 7.207 5.902 -2.594 1.00 0.00 C ATOM 314 C CYS B 19 7.801 7.001 -3.475 1.00 0.00 C ATOM 315 O CYS B 19 8.854 7.557 -3.161 1.00 0.00 O ATOM 316 CB CYS B 19 7.544 4.524 -3.173 1.00 0.00 C ATOM 317 SG CYS B 19 7.456 3.142 -1.979 1.00 0.00 S ATOM 0 H CYS B 19 5.222 5.251 -2.764 1.00 0.00 H new ATOM 0 HA CYS B 19 7.648 5.986 -1.601 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.862 4.316 -3.997 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.550 4.559 -3.592 1.00 0.00 H new ATOM 322 N ALA B 20 7.117 7.324 -4.570 1.00 0.00 N ATOM 323 CA ALA B 20 7.592 8.360 -5.478 1.00 0.00 C ATOM 324 C ALA B 20 7.503 9.735 -4.833 1.00 0.00 C ATOM 325 O ALA B 20 8.471 10.488 -4.839 1.00 0.00 O ATOM 326 CB ALA B 20 6.810 8.340 -6.783 1.00 0.00 C ATOM 0 H ALA B 20 6.239 6.886 -4.847 1.00 0.00 H new ATOM 0 HA ALA B 20 8.639 8.151 -5.699 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.184 9.123 -7.443 1.00 0.00 H new ATOM 0 HB2 ALA B 20 6.931 7.370 -7.265 1.00 0.00 H new ATOM 0 HB3 ALA B 20 5.754 8.513 -6.577 1.00 0.00 H new ATOM 332 N SER B 21 6.347 10.048 -4.258 1.00 0.00 N ATOM 333 CA SER B 21 6.131 11.342 -3.614 1.00 0.00 C ATOM 334 C SER B 21 7.178 11.610 -2.531 1.00 0.00 C ATOM 335 O SER B 21 7.642 12.739 -2.371 1.00 0.00 O ATOM 336 CB SER B 21 4.725 11.400 -3.015 1.00 0.00 C ATOM 337 OG SER B 21 3.745 11.090 -3.993 1.00 0.00 O ATOM 0 H SER B 21 5.542 9.423 -4.224 1.00 0.00 H new ATOM 0 HA SER B 21 6.232 12.117 -4.374 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.650 10.698 -2.184 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.539 12.395 -2.610 1.00 0.00 H new ATOM 0 HG SER B 21 3.719 10.121 -4.134 1.00 0.00 H new ATOM 343 N SER B 22 7.565 10.562 -1.814 1.00 0.00 N ATOM 344 CA SER B 22 8.554 10.684 -0.751 1.00 0.00 C ATOM 345 C SER B 22 9.959 10.902 -1.319 1.00 0.00 C ATOM 346 O SER B 22 10.852 11.376 -0.620 1.00 0.00 O ATOM 347 CB SER B 22 8.526 9.434 0.129 1.00 0.00 C ATOM 348 OG SER B 22 7.201 9.137 0.542 1.00 0.00 O ATOM 0 H SER B 22 7.208 9.616 -1.950 1.00 0.00 H new ATOM 0 HA SER B 22 8.301 11.556 -0.148 1.00 0.00 H new ATOM 0 HB2 SER B 22 8.939 8.588 -0.420 1.00 0.00 H new ATOM 0 HB3 SER B 22 9.159 9.585 1.003 1.00 0.00 H new ATOM 0 HG SER B 22 6.713 8.720 -0.199 1.00 0.00 H new ATOM 354 N ARG B 23 10.150 10.562 -2.590 1.00 0.00 N ATOM 355 CA ARG B 23 11.449 10.728 -3.228 1.00 0.00 C ATOM 356 C ARG B 23 11.534 12.085 -3.926 1.00 0.00 C ATOM 357 O ARG B 23 12.624 12.564 -4.247 1.00 0.00 O ATOM 358 CB ARG B 23 11.719 9.580 -4.219 1.00 0.00 C ATOM 359 CG ARG B 23 11.403 9.899 -5.677 1.00 0.00 C ATOM 360 CD ARG B 23 12.657 9.888 -6.541 1.00 0.00 C ATOM 361 NE ARG B 23 13.558 10.994 -6.216 1.00 0.00 N ATOM 362 CZ ARG B 23 14.752 11.182 -6.773 1.00 0.00 C ATOM 363 NH1 ARG B 23 15.205 10.334 -7.692 1.00 0.00 N ATOM 364 NH2 ARG B 23 15.493 12.224 -6.409 1.00 0.00 N ATOM 0 H ARG B 23 9.426 10.172 -3.194 1.00 0.00 H new ATOM 0 HA ARG B 23 12.219 10.695 -2.457 1.00 0.00 H new ATOM 0 HB2 ARG B 23 12.768 9.295 -4.144 1.00 0.00 H new ATOM 0 HB3 ARG B 23 11.131 8.713 -3.917 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.689 9.171 -6.062 1.00 0.00 H new ATOM 0 HG3 ARG B 23 10.926 10.877 -5.740 1.00 0.00 H new ATOM 0 HD2 ARG B 23 13.181 8.942 -6.406 1.00 0.00 H new ATOM 0 HD3 ARG B 23 12.374 9.948 -7.592 1.00 0.00 H new ATOM 0 HE ARG B 23 13.250 11.667 -5.514 1.00 0.00 H new ATOM 0 HH11 ARG B 23 14.637 9.535 -7.973 1.00 0.00 H new ATOM 0 HH12 ARG B 23 16.121 10.483 -8.116 1.00 0.00 H new ATOM 0 HH21 ARG B 23 15.146 12.876 -5.705 1.00 0.00 H new ATOM 0 HH22 ARG B 23 16.409 12.372 -6.833 1.00 0.00 H new ATOM 378 N TRP B 24 10.380 12.693 -4.170 1.00 0.00 N ATOM 379 CA TRP B 24 10.329 13.993 -4.823 1.00 0.00 C ATOM 380 C TRP B 24 10.415 15.107 -3.787 1.00 0.00 C ATOM 381 O TRP B 24 11.226 16.023 -3.911 1.00 0.00 O ATOM 382 CB TRP B 24 9.046 14.146 -5.648 1.00 0.00 C ATOM 383 CG TRP B 24 8.911 13.155 -6.769 1.00 0.00 C ATOM 384 CD1 TRP B 24 7.818 12.389 -7.049 1.00 0.00 C ATOM 385 CD2 TRP B 24 9.894 12.825 -7.762 1.00 0.00 C ATOM 386 NE1 TRP B 24 8.058 11.601 -8.148 1.00 0.00 N ATOM 387 CE2 TRP B 24 9.324 11.851 -8.605 1.00 0.00 C ATOM 388 CE3 TRP B 24 11.198 13.255 -8.022 1.00 0.00 C ATOM 389 CZ2 TRP B 24 10.012 11.303 -9.684 1.00 0.00 C ATOM 390 CZ3 TRP B 24 11.880 12.711 -9.094 1.00 0.00 C ATOM 391 CH2 TRP B 24 11.285 11.744 -9.913 1.00 0.00 C ATOM 0 H TRP B 24 9.468 12.307 -3.926 1.00 0.00 H new ATOM 0 HA TRP B 24 11.182 14.064 -5.498 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.187 14.046 -4.985 1.00 0.00 H new ATOM 0 HB3 TRP B 24 9.013 15.153 -6.063 1.00 0.00 H new ATOM 0 HD1 TRP B 24 6.896 12.400 -6.487 1.00 0.00 H new ATOM 0 HE1 TRP B 24 7.400 10.938 -8.557 1.00 0.00 H new ATOM 0 HE3 TRP B 24 11.665 14.000 -7.395 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 9.556 10.556 -10.317 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 12.888 13.037 -9.303 1.00 0.00 H new ATOM 0 HH2 TRP B 24 11.844 11.338 -10.743 1.00 0.00 H new ATOM 420 N ASP A 2 0.300 -12.428 2.588 1.00 0.00 N ATOM 421 CA ASP A 2 1.324 -11.557 2.025 1.00 0.00 C ATOM 422 C ASP A 2 0.911 -10.100 2.230 1.00 0.00 C ATOM 423 O ASP A 2 -0.268 -9.822 2.398 1.00 0.00 O ATOM 424 CB ASP A 2 1.548 -11.895 0.543 1.00 0.00 C ATOM 425 CG ASP A 2 1.889 -10.691 -0.311 1.00 0.00 C ATOM 426 OD1 ASP A 2 3.005 -10.154 -0.184 1.00 0.00 O ATOM 427 OD2 ASP A 2 1.028 -10.273 -1.103 1.00 0.00 O ATOM 0 HA ASP A 2 2.274 -11.713 2.535 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.353 -12.625 0.464 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.649 -12.367 0.147 1.00 0.00 H new ATOM 432 N LEU A 3 1.870 -9.181 2.227 1.00 0.00 N ATOM 433 CA LEU A 3 1.580 -7.762 2.446 1.00 0.00 C ATOM 434 C LEU A 3 0.566 -7.229 1.432 1.00 0.00 C ATOM 435 O LEU A 3 -0.363 -6.503 1.792 1.00 0.00 O ATOM 436 CB LEU A 3 2.873 -6.942 2.387 1.00 0.00 C ATOM 437 CG LEU A 3 2.729 -5.457 2.741 1.00 0.00 C ATOM 438 CD1 LEU A 3 2.100 -5.282 4.115 1.00 0.00 C ATOM 439 CD2 LEU A 3 4.084 -4.769 2.691 1.00 0.00 C ATOM 0 H LEU A 3 2.857 -9.390 2.076 1.00 0.00 H new ATOM 0 HA LEU A 3 1.138 -7.663 3.438 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.599 -7.391 3.065 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.286 -7.020 1.381 1.00 0.00 H new ATOM 0 HG LEU A 3 2.071 -4.995 2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.009 -4.220 4.341 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.111 -5.740 4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.728 -5.761 4.866 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.967 -3.715 2.944 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.758 -5.241 3.405 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.500 -4.857 1.687 1.00 0.00 H new ATOM 451 N GLN A 4 0.731 -7.608 0.174 1.00 0.00 N ATOM 452 CA GLN A 4 -0.171 -7.166 -0.883 1.00 0.00 C ATOM 453 C GLN A 4 -1.476 -7.951 -0.807 1.00 0.00 C ATOM 454 O GLN A 4 -2.569 -7.395 -0.922 1.00 0.00 O ATOM 455 CB GLN A 4 0.480 -7.369 -2.254 1.00 0.00 C ATOM 456 CG GLN A 4 1.978 -7.107 -2.261 1.00 0.00 C ATOM 457 CD GLN A 4 2.702 -7.890 -3.335 1.00 0.00 C ATOM 458 OE1 GLN A 4 2.879 -7.414 -4.456 1.00 0.00 O ATOM 459 NE2 GLN A 4 3.124 -9.099 -3.000 1.00 0.00 N ATOM 0 H GLN A 4 1.482 -8.222 -0.142 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.381 -6.105 -0.748 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.297 -8.391 -2.586 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.001 -6.708 -2.976 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.156 -6.042 -2.411 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.393 -7.365 -1.287 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.956 -9.455 -2.059 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.617 -9.674 -3.683 1.00 0.00 H new ATOM 468 N THR A 5 -1.333 -9.249 -0.602 1.00 0.00 N ATOM 469 CA THR A 5 -2.455 -10.166 -0.498 1.00 0.00 C ATOM 470 C THR A 5 -3.379 -9.811 0.671 1.00 0.00 C ATOM 471 O THR A 5 -4.595 -9.691 0.502 1.00 0.00 O ATOM 472 CB THR A 5 -1.934 -11.610 -0.335 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.079 -11.938 -1.438 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.082 -12.607 -0.267 1.00 0.00 C ATOM 0 H THR A 5 -0.424 -9.701 -0.502 1.00 0.00 H new ATOM 0 HA THR A 5 -3.038 -10.083 -1.415 1.00 0.00 H new ATOM 0 HB THR A 5 -1.376 -11.668 0.600 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.290 -11.356 -1.425 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.682 -13.615 -0.152 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.720 -12.370 0.585 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.667 -12.551 -1.185 1.00 0.00 H new ATOM 482 N LEU A 6 -2.792 -9.608 1.845 1.00 0.00 N ATOM 483 CA LEU A 6 -3.555 -9.281 3.044 1.00 0.00 C ATOM 484 C LEU A 6 -4.210 -7.911 2.923 1.00 0.00 C ATOM 485 O LEU A 6 -5.171 -7.618 3.625 1.00 0.00 O ATOM 486 CB LEU A 6 -2.661 -9.323 4.285 1.00 0.00 C ATOM 487 CG LEU A 6 -3.390 -9.171 5.619 1.00 0.00 C ATOM 488 CD1 LEU A 6 -3.955 -10.506 6.080 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.459 -8.590 6.673 1.00 0.00 C ATOM 0 H LEU A 6 -1.784 -9.665 1.992 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.339 -10.031 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.120 -10.269 4.291 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.917 -8.531 4.204 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.222 -8.481 5.477 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.470 -10.374 7.032 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.658 -10.880 5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.142 -11.222 6.203 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.996 -8.489 7.616 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.605 -9.254 6.810 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.108 -7.610 6.348 1.00 0.00 H new ATOM 501 N CYS A 7 -3.704 -7.075 2.025 1.00 0.00 N ATOM 502 CA CYS A 7 -4.279 -5.749 1.835 1.00 0.00 C ATOM 503 C CYS A 7 -5.684 -5.864 1.244 1.00 0.00 C ATOM 504 O CYS A 7 -6.483 -4.932 1.319 1.00 0.00 O ATOM 505 CB CYS A 7 -3.392 -4.877 0.941 1.00 0.00 C ATOM 506 SG CYS A 7 -3.981 -3.156 0.793 1.00 0.00 S ATOM 0 H CYS A 7 -2.908 -7.287 1.424 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.342 -5.266 2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.378 -4.873 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.341 -5.322 -0.053 1.00 0.00 H new ATOM 511 N CYS A 8 -5.987 -7.024 0.677 1.00 0.00 N ATOM 512 CA CYS A 8 -7.296 -7.269 0.092 1.00 0.00 C ATOM 513 C CYS A 8 -8.233 -7.873 1.141 1.00 0.00 C ATOM 514 O CYS A 8 -9.454 -7.809 1.013 1.00 0.00 O ATOM 515 CB CYS A 8 -7.162 -8.203 -1.116 1.00 0.00 C ATOM 516 SG CYS A 8 -8.508 -8.066 -2.340 1.00 0.00 S ATOM 0 H CYS A 8 -5.342 -7.811 0.610 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.720 -6.324 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.214 -7.997 -1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.117 -9.232 -0.759 1.00 0.00 H new ATOM 521 N THR A 9 -7.650 -8.438 2.195 1.00 0.00 N ATOM 522 CA THR A 9 -8.424 -9.056 3.263 1.00 0.00 C ATOM 523 C THR A 9 -8.505 -8.142 4.488 1.00 0.00 C ATOM 524 O THR A 9 -9.542 -7.524 4.749 1.00 0.00 O ATOM 525 CB THR A 9 -7.811 -10.413 3.668 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.381 -10.316 3.693 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.220 -11.507 2.696 1.00 0.00 C ATOM 0 H THR A 9 -6.640 -8.480 2.331 1.00 0.00 H new ATOM 0 HA THR A 9 -9.433 -9.220 2.883 1.00 0.00 H new ATOM 0 HB THR A 9 -8.183 -10.668 4.661 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.990 -11.204 3.553 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.775 -12.453 3.004 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.306 -11.602 2.691 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.873 -11.252 1.695 1.00 0.00 H new ATOM 535 N ASP A 10 -7.399 -8.053 5.224 1.00 0.00 N ATOM 536 CA ASP A 10 -7.320 -7.213 6.421 1.00 0.00 C ATOM 537 C ASP A 10 -7.097 -5.762 6.023 1.00 0.00 C ATOM 538 O ASP A 10 -7.466 -4.831 6.741 1.00 0.00 O ATOM 539 CB ASP A 10 -6.174 -7.675 7.326 1.00 0.00 C ATOM 540 CG ASP A 10 -6.076 -6.863 8.606 1.00 0.00 C ATOM 541 OD1 ASP A 10 -7.101 -6.709 9.297 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.967 -6.371 8.915 1.00 0.00 O ATOM 0 H ASP A 10 -6.538 -8.556 5.011 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.260 -7.301 6.966 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.316 -8.726 7.577 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.233 -7.601 6.781 1.00 0.00 H new ATOM 547 N GLY A 11 -6.494 -5.581 4.863 1.00 0.00 N ATOM 548 CA GLY A 11 -6.228 -4.256 4.366 1.00 0.00 C ATOM 549 C GLY A 11 -4.862 -3.759 4.777 1.00 0.00 C ATOM 550 O GLY A 11 -4.393 -4.045 5.880 1.00 0.00 O ATOM 0 H GLY A 11 -6.182 -6.337 4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.301 -4.256 3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.990 -3.570 4.737 1.00 0.00 H new ATOM 554 N CYS A 12 -4.214 -3.027 3.894 1.00 0.00 N ATOM 555 CA CYS A 12 -2.907 -2.484 4.190 1.00 0.00 C ATOM 556 C CYS A 12 -3.045 -1.005 4.509 1.00 0.00 C ATOM 557 O CYS A 12 -3.765 -0.273 3.825 1.00 0.00 O ATOM 558 CB CYS A 12 -1.931 -2.720 3.030 1.00 0.00 C ATOM 559 SG CYS A 12 -2.437 -1.999 1.431 1.00 0.00 S ATOM 0 H CYS A 12 -4.572 -2.795 2.967 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.493 -2.997 5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.959 -2.309 3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.798 -3.794 2.901 1.00 0.00 H new ATOM 564 N SER A 13 -2.399 -0.581 5.573 1.00 0.00 N ATOM 565 CA SER A 13 -2.464 0.799 6.000 1.00 0.00 C ATOM 566 C SER A 13 -1.397 1.627 5.298 1.00 0.00 C ATOM 567 O SER A 13 -0.403 1.085 4.811 1.00 0.00 O ATOM 568 CB SER A 13 -2.287 0.862 7.515 1.00 0.00 C ATOM 569 OG SER A 13 -2.579 -0.400 8.102 1.00 0.00 O ATOM 0 H SER A 13 -1.818 -1.178 6.162 1.00 0.00 H new ATOM 0 HA SER A 13 -3.436 1.215 5.734 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.265 1.154 7.756 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.944 1.625 7.933 1.00 0.00 H new ATOM 0 HG SER A 13 -1.859 -1.032 7.895 1.00 0.00 H new ATOM 575 N MET A 14 -1.602 2.936 5.250 1.00 0.00 N ATOM 576 CA MET A 14 -0.649 3.832 4.614 1.00 0.00 C ATOM 577 C MET A 14 0.661 3.764 5.368 1.00 0.00 C ATOM 578 O MET A 14 1.744 3.839 4.785 1.00 0.00 O ATOM 579 CB MET A 14 -1.176 5.265 4.612 1.00 0.00 C ATOM 580 CG MET A 14 -0.401 6.202 3.700 1.00 0.00 C ATOM 581 SD MET A 14 -0.998 7.903 3.772 1.00 0.00 S ATOM 582 CE MET A 14 -0.680 8.304 5.490 1.00 0.00 C ATOM 0 H MET A 14 -2.420 3.400 5.644 1.00 0.00 H new ATOM 0 HA MET A 14 -0.500 3.524 3.579 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.222 5.257 4.305 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.145 5.655 5.629 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.653 6.180 3.976 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.469 5.841 2.674 1.00 0.00 H new ATOM 0 HE1 MET A 14 -0.636 9.387 5.609 1.00 0.00 H new ATOM 0 HE2 MET A 14 -1.481 7.903 6.111 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.270 7.867 5.796 1.00 0.00 H new ATOM 592 N THR A 15 0.532 3.623 6.673 1.00 0.00 N ATOM 593 CA THR A 15 1.675 3.497 7.559 1.00 0.00 C ATOM 594 C THR A 15 2.536 2.304 7.135 1.00 0.00 C ATOM 595 O THR A 15 3.759 2.418 7.007 1.00 0.00 O ATOM 596 CB THR A 15 1.216 3.318 9.020 1.00 0.00 C ATOM 597 OG1 THR A 15 0.236 4.315 9.344 1.00 0.00 O ATOM 598 CG2 THR A 15 2.392 3.431 9.979 1.00 0.00 C ATOM 0 H THR A 15 -0.369 3.592 7.150 1.00 0.00 H new ATOM 0 HA THR A 15 2.266 4.411 7.491 1.00 0.00 H new ATOM 0 HB THR A 15 0.781 2.324 9.123 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.055 4.198 10.272 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.041 3.301 11.003 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.126 2.660 9.747 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.853 4.413 9.876 1.00 0.00 H new ATOM 606 N ASP A 16 1.878 1.171 6.889 1.00 0.00 N ATOM 607 CA ASP A 16 2.556 -0.051 6.460 1.00 0.00 C ATOM 608 C ASP A 16 3.291 0.194 5.148 1.00 0.00 C ATOM 609 O ASP A 16 4.443 -0.205 4.982 1.00 0.00 O ATOM 610 CB ASP A 16 1.562 -1.210 6.260 1.00 0.00 C ATOM 611 CG ASP A 16 0.476 -1.290 7.322 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.646 -0.707 8.407 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.570 -1.926 7.058 1.00 0.00 O ATOM 0 H ASP A 16 0.867 1.075 6.981 1.00 0.00 H new ATOM 0 HA ASP A 16 3.261 -0.326 7.245 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.092 -1.106 5.282 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.114 -2.150 6.249 1.00 0.00 H new ATOM 618 N LEU A 17 2.616 0.869 4.221 1.00 0.00 N ATOM 619 CA LEU A 17 3.194 1.170 2.913 1.00 0.00 C ATOM 620 C LEU A 17 4.391 2.101 3.053 1.00 0.00 C ATOM 621 O LEU A 17 5.378 1.962 2.339 1.00 0.00 O ATOM 622 CB LEU A 17 2.155 1.817 1.989 1.00 0.00 C ATOM 623 CG LEU A 17 0.753 1.208 2.035 1.00 0.00 C ATOM 624 CD1 LEU A 17 -0.158 1.902 1.040 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.800 -0.284 1.760 1.00 0.00 C ATOM 0 H LEU A 17 1.667 1.219 4.351 1.00 0.00 H new ATOM 0 HA LEU A 17 3.521 0.227 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.080 2.875 2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.522 1.760 0.964 1.00 0.00 H new ATOM 0 HG LEU A 17 0.351 1.355 3.038 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.152 1.457 1.085 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.224 2.962 1.285 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.246 1.786 0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.210 -0.693 1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.225 -0.459 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.419 -0.773 2.512 1.00 0.00 H new ATOM 637 N SER A 18 4.298 3.049 3.978 1.00 0.00 N ATOM 638 CA SER A 18 5.380 3.997 4.212 1.00 0.00 C ATOM 639 C SER A 18 6.628 3.264 4.694 1.00 0.00 C ATOM 640 O SER A 18 7.746 3.625 4.336 1.00 0.00 O ATOM 641 CB SER A 18 4.950 5.052 5.233 1.00 0.00 C ATOM 642 OG SER A 18 3.736 5.674 4.842 1.00 0.00 O ATOM 0 H SER A 18 3.484 3.181 4.578 1.00 0.00 H new ATOM 0 HA SER A 18 5.614 4.500 3.274 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.826 4.587 6.211 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.732 5.805 5.335 1.00 0.00 H new ATOM 0 HG SER A 18 3.012 5.014 4.852 1.00 0.00 H new ATOM 648 N ALA A 19 6.424 2.216 5.489 1.00 0.00 N ATOM 649 CA ALA A 19 7.531 1.418 5.998 1.00 0.00 C ATOM 650 C ALA A 19 8.188 0.649 4.858 1.00 0.00 C ATOM 651 O ALA A 19 9.359 0.281 4.928 1.00 0.00 O ATOM 652 CB ALA A 19 7.045 0.463 7.079 1.00 0.00 C ATOM 0 H ALA A 19 5.502 1.902 5.793 1.00 0.00 H new ATOM 0 HA ALA A 19 8.271 2.085 6.440 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.885 -0.126 7.449 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.612 1.034 7.901 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.290 -0.204 6.663 1.00 0.00 H new ATOM 658 N LEU A 20 7.413 0.416 3.805 1.00 0.00 N ATOM 659 CA LEU A 20 7.898 -0.286 2.628 1.00 0.00 C ATOM 660 C LEU A 20 8.566 0.704 1.680 1.00 0.00 C ATOM 661 O LEU A 20 9.399 0.335 0.852 1.00 0.00 O ATOM 662 CB LEU A 20 6.735 -0.981 1.917 1.00 0.00 C ATOM 663 CG LEU A 20 7.135 -2.077 0.932 1.00 0.00 C ATOM 664 CD1 LEU A 20 7.374 -3.384 1.667 1.00 0.00 C ATOM 665 CD2 LEU A 20 6.066 -2.250 -0.135 1.00 0.00 C ATOM 0 H LEU A 20 6.437 0.707 3.745 1.00 0.00 H new ATOM 0 HA LEU A 20 8.625 -1.038 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.077 -1.414 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.155 -0.228 1.382 1.00 0.00 H new ATOM 0 HG LEU A 20 8.063 -1.782 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.658 -4.156 0.953 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.174 -3.251 2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.461 -3.684 2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.368 -3.035 -0.828 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.123 -2.525 0.336 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.940 -1.314 -0.679 1.00 0.00 H new ATOM 677 N CYS A 21 8.197 1.968 1.828 1.00 0.00 N ATOM 678 CA CYS A 21 8.732 3.038 1.001 1.00 0.00 C ATOM 679 C CYS A 21 10.035 3.573 1.588 1.00 0.00 C ATOM 680 O CYS A 21 10.129 4.741 1.963 1.00 0.00 O ATOM 681 CB CYS A 21 7.701 4.164 0.879 1.00 0.00 C ATOM 682 SG CYS A 21 6.422 3.878 -0.391 1.00 0.00 S ATOM 0 H CYS A 21 7.519 2.280 2.524 1.00 0.00 H new ATOM 0 HA CYS A 21 8.945 2.640 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.214 4.300 1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.222 5.094 0.651 1.00 0.00 H new