USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 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= -1.76! C(o=-1.8!,f=-6.5!) USER MOD Single : A 5 THR OG1 : rot 59:sc= 0.639 USER MOD Single : A 9 THR OG1 : rot -149:sc= -2.63! USER MOD Single : A 13 SER OG : rot 72:sc= 0.657 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 78:sc= 0.0964 USER MOD Single : A 18 SER OG : rot 74:sc= 1.18 USER MOD Single : B 11 TYR OH : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 98:sc= 1.23 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 86:sc= 1.16 USER MOD Single : B 22 SER OG : rot 78:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -6.690 0.511 4.797 1.00 0.00 N ATOM 50 CA VAL B 4 -7.377 0.535 3.512 1.00 0.00 C ATOM 51 C VAL B 4 -7.264 -0.829 2.841 1.00 0.00 C ATOM 52 O VAL B 4 -6.351 -1.594 3.138 1.00 0.00 O ATOM 53 CB VAL B 4 -6.800 1.618 2.573 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.841 2.058 1.553 1.00 0.00 C ATOM 55 CG2 VAL B 4 -6.290 2.814 3.366 1.00 0.00 C ATOM 0 HA VAL B 4 -8.423 0.775 3.701 1.00 0.00 H new ATOM 0 HB VAL B 4 -5.957 1.182 2.038 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -7.413 2.821 0.902 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -8.148 1.201 0.954 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -8.708 2.468 2.071 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.889 3.561 2.681 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -7.110 3.249 3.937 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.505 2.490 4.049 1.00 0.00 H new ATOM 65 N ARG B 5 -8.191 -1.139 1.947 1.00 0.00 N ATOM 66 CA ARG B 5 -8.175 -2.421 1.255 1.00 0.00 C ATOM 67 C ARG B 5 -7.835 -2.236 -0.218 1.00 0.00 C ATOM 68 O ARG B 5 -8.704 -1.926 -1.033 1.00 0.00 O ATOM 69 CB ARG B 5 -9.520 -3.144 1.402 1.00 0.00 C ATOM 70 CG ARG B 5 -9.717 -3.807 2.759 1.00 0.00 C ATOM 71 CD ARG B 5 -10.301 -2.840 3.776 1.00 0.00 C ATOM 72 NE ARG B 5 -9.958 -3.207 5.149 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.300 -2.488 6.219 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.052 -1.403 6.085 1.00 0.00 N ATOM 75 NH2 ARG B 5 -9.899 -2.861 7.424 1.00 0.00 N ATOM 0 H ARG B 5 -8.961 -0.524 1.684 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.403 -3.037 1.716 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.326 -2.429 1.237 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.602 -3.902 0.623 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.379 -4.666 2.652 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -8.761 -4.184 3.122 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.936 -1.834 3.569 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.385 -2.814 3.669 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.425 -4.064 5.297 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.372 -1.115 5.160 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.311 -0.857 6.907 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -9.328 -3.699 7.535 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.161 -2.311 8.242 1.00 0.00 H new ATOM 89 N LEU B 6 -6.563 -2.405 -0.545 1.00 0.00 N ATOM 90 CA LEU B 6 -6.093 -2.266 -1.916 1.00 0.00 C ATOM 91 C LEU B 6 -5.758 -3.640 -2.489 1.00 0.00 C ATOM 92 O LEU B 6 -4.922 -4.360 -1.943 1.00 0.00 O ATOM 93 CB LEU B 6 -4.854 -1.362 -1.983 1.00 0.00 C ATOM 94 CG LEU B 6 -5.058 0.117 -1.620 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.420 0.618 -2.078 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.877 0.333 -0.125 1.00 0.00 C ATOM 0 H LEU B 6 -5.832 -2.641 0.126 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.887 -1.807 -2.505 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.096 -1.774 -1.317 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.451 -1.412 -2.995 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.299 0.697 -2.146 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.532 1.667 -1.806 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.501 0.513 -3.160 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.204 0.033 -1.597 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.026 1.387 0.111 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.605 -0.267 0.420 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.870 0.034 0.166 1.00 0.00 H new ATOM 108 N CYS B 7 -6.399 -3.997 -3.592 1.00 0.00 N ATOM 109 CA CYS B 7 -6.178 -5.298 -4.212 1.00 0.00 C ATOM 110 C CYS B 7 -5.327 -5.202 -5.477 1.00 0.00 C ATOM 111 O CYS B 7 -5.681 -4.496 -6.421 1.00 0.00 O ATOM 112 CB CYS B 7 -7.519 -5.953 -4.542 1.00 0.00 C ATOM 113 SG CYS B 7 -8.350 -6.672 -3.094 1.00 0.00 S ATOM 0 H CYS B 7 -7.075 -3.407 -4.076 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.631 -5.909 -3.494 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.175 -5.210 -4.996 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.360 -6.735 -5.285 1.00 0.00 H new ATOM 118 N GLY B 8 -4.200 -5.917 -5.469 1.00 0.00 N ATOM 119 CA GLY B 8 -3.295 -5.962 -6.612 1.00 0.00 C ATOM 120 C GLY B 8 -2.924 -4.607 -7.171 1.00 0.00 C ATOM 121 O GLY B 8 -2.132 -3.881 -6.573 1.00 0.00 O ATOM 0 H GLY B 8 -3.893 -6.477 -4.674 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.383 -6.482 -6.317 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.757 -6.553 -7.403 1.00 0.00 H new ATOM 125 N LEU B 9 -3.506 -4.277 -8.320 1.00 0.00 N ATOM 126 CA LEU B 9 -3.239 -3.015 -9.003 1.00 0.00 C ATOM 127 C LEU B 9 -3.434 -1.826 -8.072 1.00 0.00 C ATOM 128 O LEU B 9 -2.638 -0.889 -8.083 1.00 0.00 O ATOM 129 CB LEU B 9 -4.149 -2.872 -10.225 1.00 0.00 C ATOM 130 CG LEU B 9 -3.972 -3.946 -11.300 1.00 0.00 C ATOM 131 CD1 LEU B 9 -5.023 -3.788 -12.388 1.00 0.00 C ATOM 132 CD2 LEU B 9 -2.574 -3.882 -11.898 1.00 0.00 C ATOM 0 H LEU B 9 -4.175 -4.876 -8.804 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.198 -3.026 -9.326 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -5.186 -2.885 -9.889 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.972 -1.896 -10.677 1.00 0.00 H new ATOM 0 HG LEU B 9 -4.101 -4.922 -10.833 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -4.882 -4.560 -13.145 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -6.017 -3.885 -11.951 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -4.924 -2.805 -12.850 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.469 -4.654 -12.660 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.416 -2.902 -12.349 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.835 -4.044 -11.113 1.00 0.00 H new ATOM 144 N GLU B 10 -4.484 -1.877 -7.264 1.00 0.00 N ATOM 145 CA GLU B 10 -4.779 -0.803 -6.326 1.00 0.00 C ATOM 146 C GLU B 10 -3.664 -0.683 -5.294 1.00 0.00 C ATOM 147 O GLU B 10 -3.228 0.417 -4.956 1.00 0.00 O ATOM 148 CB GLU B 10 -6.120 -1.051 -5.628 1.00 0.00 C ATOM 149 CG GLU B 10 -7.253 -1.413 -6.579 1.00 0.00 C ATOM 150 CD GLU B 10 -7.263 -0.553 -7.825 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.521 0.662 -7.713 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.982 -1.085 -8.919 1.00 0.00 O ATOM 0 H GLU B 10 -5.147 -2.652 -7.239 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.846 0.132 -6.883 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.997 -1.855 -4.902 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.399 -0.157 -5.070 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.161 -2.461 -6.866 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.206 -1.306 -6.061 1.00 0.00 H new ATOM 159 N TYR B 11 -3.191 -1.828 -4.817 1.00 0.00 N ATOM 160 CA TYR B 11 -2.121 -1.869 -3.828 1.00 0.00 C ATOM 161 C TYR B 11 -0.830 -1.336 -4.431 1.00 0.00 C ATOM 162 O TYR B 11 -0.225 -0.403 -3.906 1.00 0.00 O ATOM 163 CB TYR B 11 -1.926 -3.308 -3.328 1.00 0.00 C ATOM 164 CG TYR B 11 -0.715 -3.500 -2.438 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.765 -3.189 -1.085 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.477 -3.996 -2.953 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.339 -3.365 -0.273 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.584 -4.174 -2.147 1.00 0.00 C ATOM 169 CZ TYR B 11 1.510 -3.857 -0.809 1.00 0.00 C ATOM 170 OH TYR B 11 2.612 -4.029 -0.005 1.00 0.00 O ATOM 0 H TYR B 11 -3.534 -2.746 -5.101 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.394 -1.238 -2.982 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.817 -3.614 -2.780 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.838 -3.971 -4.189 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.681 -2.804 -0.661 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.538 -4.247 -4.002 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.285 -3.118 0.777 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.503 -4.560 -2.564 1.00 0.00 H new ATOM 0 HH TYR B 11 3.353 -4.385 -0.538 1.00 0.00 H new ATOM 180 N ILE B 12 -0.438 -1.925 -5.553 1.00 0.00 N ATOM 181 CA ILE B 12 0.778 -1.541 -6.256 1.00 0.00 C ATOM 182 C ILE B 12 0.783 -0.050 -6.585 1.00 0.00 C ATOM 183 O ILE B 12 1.762 0.648 -6.319 1.00 0.00 O ATOM 184 CB ILE B 12 0.930 -2.351 -7.561 1.00 0.00 C ATOM 185 CG1 ILE B 12 0.990 -3.847 -7.256 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.171 -1.917 -8.328 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.702 -4.713 -8.461 1.00 0.00 C ATOM 0 H ILE B 12 -0.954 -2.682 -6.001 1.00 0.00 H new ATOM 0 HA ILE B 12 1.617 -1.756 -5.594 1.00 0.00 H new ATOM 0 HB ILE B 12 0.058 -2.156 -8.185 1.00 0.00 H new ATOM 0 HG12 ILE B 12 1.979 -4.093 -6.868 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.272 -4.080 -6.470 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.256 -2.502 -9.244 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.092 -0.859 -8.579 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.055 -2.078 -7.711 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.761 -5.764 -8.176 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.298 -4.494 -8.836 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.435 -4.507 -9.241 1.00 0.00 H new ATOM 199 N ARG B 13 -0.327 0.429 -7.138 1.00 0.00 N ATOM 200 CA ARG B 13 -0.464 1.831 -7.522 1.00 0.00 C ATOM 201 C ARG B 13 -0.272 2.758 -6.326 1.00 0.00 C ATOM 202 O ARG B 13 0.420 3.770 -6.422 1.00 0.00 O ATOM 203 CB ARG B 13 -1.839 2.071 -8.140 1.00 0.00 C ATOM 204 CG ARG B 13 -1.891 3.252 -9.095 1.00 0.00 C ATOM 205 CD ARG B 13 -3.285 3.427 -9.679 1.00 0.00 C ATOM 206 NE ARG B 13 -3.817 2.170 -10.213 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.906 1.556 -9.738 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.592 2.086 -8.733 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.310 0.412 -10.273 1.00 0.00 N ATOM 0 H ARG B 13 -1.152 -0.139 -7.332 1.00 0.00 H new ATOM 0 HA ARG B 13 0.312 2.054 -8.254 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.148 1.172 -8.673 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.562 2.232 -7.340 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.597 4.161 -8.570 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.172 3.103 -9.901 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.956 3.807 -8.909 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.255 4.174 -10.472 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.326 1.737 -10.995 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.290 2.967 -8.318 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.422 1.612 -8.376 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.790 -0.001 -11.048 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.141 -0.056 -9.910 1.00 0.00 H new ATOM 223 N THR B 14 -0.884 2.408 -5.206 1.00 0.00 N ATOM 224 CA THR B 14 -0.778 3.216 -4.002 1.00 0.00 C ATOM 225 C THR B 14 0.646 3.187 -3.445 1.00 0.00 C ATOM 226 O THR B 14 1.183 4.220 -3.040 1.00 0.00 O ATOM 227 CB THR B 14 -1.773 2.738 -2.925 1.00 0.00 C ATOM 228 OG1 THR B 14 -3.084 2.627 -3.496 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.815 3.703 -1.749 1.00 0.00 C ATOM 0 H THR B 14 -1.458 1.571 -5.106 1.00 0.00 H new ATOM 0 HA THR B 14 -1.025 4.242 -4.274 1.00 0.00 H new ATOM 0 HB THR B 14 -1.440 1.766 -2.562 1.00 0.00 H new ATOM 0 HG1 THR B 14 -3.255 1.694 -3.744 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.525 3.340 -1.006 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.824 3.773 -1.300 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.126 4.688 -2.097 1.00 0.00 H new ATOM 237 N VAL B 15 1.265 2.010 -3.459 1.00 0.00 N ATOM 238 CA VAL B 15 2.621 1.855 -2.945 1.00 0.00 C ATOM 239 C VAL B 15 3.624 2.669 -3.761 1.00 0.00 C ATOM 240 O VAL B 15 4.350 3.497 -3.210 1.00 0.00 O ATOM 241 CB VAL B 15 3.056 0.371 -2.921 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.529 0.237 -2.556 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.198 -0.417 -1.945 1.00 0.00 C ATOM 0 H VAL B 15 0.850 1.151 -3.820 1.00 0.00 H new ATOM 0 HA VAL B 15 2.612 2.231 -1.922 1.00 0.00 H new ATOM 0 HB VAL B 15 2.916 -0.037 -3.922 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.807 -0.817 -2.547 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.136 0.766 -3.291 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.700 0.666 -1.569 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.517 -1.459 -1.940 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.308 0.001 -0.944 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.153 -0.359 -2.250 1.00 0.00 H new ATOM 253 N ILE B 16 3.639 2.460 -5.075 1.00 0.00 N ATOM 254 CA ILE B 16 4.575 3.171 -5.944 1.00 0.00 C ATOM 255 C ILE B 16 4.360 4.682 -5.884 1.00 0.00 C ATOM 256 O ILE B 16 5.316 5.452 -5.978 1.00 0.00 O ATOM 257 CB ILE B 16 4.495 2.692 -7.414 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.091 2.909 -7.988 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.895 1.226 -7.510 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.965 2.543 -9.452 1.00 0.00 C ATOM 0 H ILE B 16 3.020 1.810 -5.559 1.00 0.00 H new ATOM 0 HA ILE B 16 5.571 2.940 -5.566 1.00 0.00 H new ATOM 0 HB ILE B 16 5.192 3.285 -8.007 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.378 2.318 -7.413 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.814 3.955 -7.860 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.835 0.900 -8.548 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.916 1.103 -7.149 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.220 0.624 -6.901 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.943 2.724 -9.786 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.652 3.152 -10.040 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.209 1.489 -9.586 1.00 0.00 H new ATOM 272 N TYR B 17 3.111 5.101 -5.707 1.00 0.00 N ATOM 273 CA TYR B 17 2.789 6.518 -5.628 1.00 0.00 C ATOM 274 C TYR B 17 3.439 7.145 -4.398 1.00 0.00 C ATOM 275 O TYR B 17 4.118 8.169 -4.495 1.00 0.00 O ATOM 276 CB TYR B 17 1.272 6.723 -5.583 1.00 0.00 C ATOM 277 CG TYR B 17 0.851 8.171 -5.706 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.812 8.799 -6.944 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.492 8.909 -4.584 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.429 10.122 -7.062 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.107 10.232 -4.694 1.00 0.00 C ATOM 282 CZ TYR B 17 0.078 10.833 -5.935 1.00 0.00 C ATOM 283 OH TYR B 17 -0.304 12.150 -6.048 1.00 0.00 O ATOM 0 H TYR B 17 2.308 4.479 -5.616 1.00 0.00 H new ATOM 0 HA TYR B 17 3.181 7.008 -6.520 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.813 6.150 -6.389 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.887 6.320 -4.646 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.085 8.244 -7.829 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.514 8.441 -3.611 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.405 10.596 -8.032 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.170 10.792 -3.813 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.520 12.505 -5.161 1.00 0.00 H new ATOM 293 N ILE B 18 3.241 6.515 -3.247 1.00 0.00 N ATOM 294 CA ILE B 18 3.804 7.008 -1.996 1.00 0.00 C ATOM 295 C ILE B 18 5.324 6.925 -2.016 1.00 0.00 C ATOM 296 O ILE B 18 6.014 7.887 -1.675 1.00 0.00 O ATOM 297 CB ILE B 18 3.283 6.206 -0.784 1.00 0.00 C ATOM 298 CG1 ILE B 18 1.759 6.280 -0.701 1.00 0.00 C ATOM 299 CG2 ILE B 18 3.907 6.718 0.509 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.167 5.291 0.276 1.00 0.00 C ATOM 0 H ILE B 18 2.693 5.660 -3.154 1.00 0.00 H new ATOM 0 HA ILE B 18 3.491 8.047 -1.898 1.00 0.00 H new ATOM 0 HB ILE B 18 3.572 5.164 -0.920 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.466 7.289 -0.409 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.339 6.100 -1.690 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.526 6.139 1.351 1.00 0.00 H new ATOM 0 HG22 ILE B 18 4.991 6.613 0.457 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.651 7.769 0.646 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.082 5.395 0.287 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.431 4.278 -0.027 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.560 5.485 1.274 1.00 0.00 H new ATOM 312 N CYS B 19 5.836 5.781 -2.447 1.00 0.00 N ATOM 313 CA CYS B 19 7.273 5.543 -2.495 1.00 0.00 C ATOM 314 C CYS B 19 7.997 6.512 -3.423 1.00 0.00 C ATOM 315 O CYS B 19 9.202 6.724 -3.282 1.00 0.00 O ATOM 316 CB CYS B 19 7.552 4.099 -2.911 1.00 0.00 C ATOM 317 SG CYS B 19 7.008 2.867 -1.682 1.00 0.00 S ATOM 0 H CYS B 19 5.272 4.996 -2.772 1.00 0.00 H new ATOM 0 HA CYS B 19 7.662 5.716 -1.491 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.052 3.900 -3.859 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.622 3.980 -3.084 1.00 0.00 H new ATOM 322 N ALA B 20 7.277 7.097 -4.368 1.00 0.00 N ATOM 323 CA ALA B 20 7.883 8.042 -5.290 1.00 0.00 C ATOM 324 C ALA B 20 7.712 9.476 -4.806 1.00 0.00 C ATOM 325 O ALA B 20 8.693 10.180 -4.590 1.00 0.00 O ATOM 326 CB ALA B 20 7.301 7.882 -6.686 1.00 0.00 C ATOM 0 H ALA B 20 6.281 6.935 -4.515 1.00 0.00 H new ATOM 0 HA ALA B 20 8.950 7.825 -5.330 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.769 8.600 -7.360 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.490 6.870 -7.045 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.226 8.061 -6.655 1.00 0.00 H new ATOM 332 N SER B 21 6.466 9.889 -4.608 1.00 0.00 N ATOM 333 CA SER B 21 6.158 11.253 -4.178 1.00 0.00 C ATOM 334 C SER B 21 6.897 11.649 -2.899 1.00 0.00 C ATOM 335 O SER B 21 7.386 12.770 -2.784 1.00 0.00 O ATOM 336 CB SER B 21 4.653 11.404 -3.972 1.00 0.00 C ATOM 337 OG SER B 21 3.930 10.810 -5.039 1.00 0.00 O ATOM 0 H SER B 21 5.646 9.297 -4.739 1.00 0.00 H new ATOM 0 HA SER B 21 6.499 11.923 -4.968 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.363 10.940 -3.029 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.397 12.461 -3.899 1.00 0.00 H new ATOM 0 HG SER B 21 3.801 9.856 -4.855 1.00 0.00 H new ATOM 343 N SER B 22 7.002 10.725 -1.952 1.00 0.00 N ATOM 344 CA SER B 22 7.672 11.009 -0.687 1.00 0.00 C ATOM 345 C SER B 22 9.194 10.943 -0.822 1.00 0.00 C ATOM 346 O SER B 22 9.916 11.051 0.168 1.00 0.00 O ATOM 347 CB SER B 22 7.197 10.030 0.386 1.00 0.00 C ATOM 348 OG SER B 22 5.807 9.776 0.257 1.00 0.00 O ATOM 0 H SER B 22 6.634 9.777 -2.034 1.00 0.00 H new ATOM 0 HA SER B 22 7.411 12.026 -0.394 1.00 0.00 H new ATOM 0 HB2 SER B 22 7.751 9.095 0.303 1.00 0.00 H new ATOM 0 HB3 SER B 22 7.406 10.438 1.375 1.00 0.00 H new ATOM 0 HG SER B 22 5.656 9.149 -0.481 1.00 0.00 H new ATOM 354 N ARG B 23 9.682 10.758 -2.042 1.00 0.00 N ATOM 355 CA ARG B 23 11.116 10.687 -2.272 1.00 0.00 C ATOM 356 C ARG B 23 11.553 11.717 -3.312 1.00 0.00 C ATOM 357 O ARG B 23 12.747 11.951 -3.504 1.00 0.00 O ATOM 358 CB ARG B 23 11.518 9.267 -2.693 1.00 0.00 C ATOM 359 CG ARG B 23 11.706 9.068 -4.190 1.00 0.00 C ATOM 360 CD ARG B 23 11.925 7.601 -4.530 1.00 0.00 C ATOM 361 NE ARG B 23 13.023 7.007 -3.759 1.00 0.00 N ATOM 362 CZ ARG B 23 12.856 6.122 -2.767 1.00 0.00 C ATOM 363 NH1 ARG B 23 11.635 5.754 -2.390 1.00 0.00 N ATOM 364 NH2 ARG B 23 13.913 5.616 -2.140 1.00 0.00 N ATOM 0 H ARG B 23 9.110 10.655 -2.880 1.00 0.00 H new ATOM 0 HA ARG B 23 11.629 10.924 -1.340 1.00 0.00 H new ATOM 0 HB2 ARG B 23 12.447 9.004 -2.187 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.756 8.571 -2.342 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.830 9.440 -4.721 1.00 0.00 H new ATOM 0 HG3 ARG B 23 12.559 9.654 -4.533 1.00 0.00 H new ATOM 0 HD2 ARG B 23 11.007 7.045 -4.338 1.00 0.00 H new ATOM 0 HD3 ARG B 23 12.139 7.505 -5.595 1.00 0.00 H new ATOM 0 HE ARG B 23 13.976 7.286 -3.994 1.00 0.00 H new ATOM 0 HH11 ARG B 23 10.817 6.146 -2.857 1.00 0.00 H new ATOM 0 HH12 ARG B 23 11.516 5.080 -1.634 1.00 0.00 H new ATOM 0 HH21 ARG B 23 14.853 5.901 -2.414 1.00 0.00 H new ATOM 0 HH22 ARG B 23 13.784 4.942 -1.385 1.00 0.00 H new ATOM 378 N TRP B 24 10.584 12.341 -3.974 1.00 0.00 N ATOM 379 CA TRP B 24 10.887 13.345 -4.983 1.00 0.00 C ATOM 380 C TRP B 24 10.848 14.740 -4.370 1.00 0.00 C ATOM 381 O TRP B 24 9.926 15.516 -4.617 1.00 0.00 O ATOM 382 CB TRP B 24 9.908 13.257 -6.159 1.00 0.00 C ATOM 383 CG TRP B 24 10.069 12.022 -7.000 1.00 0.00 C ATOM 384 CD1 TRP B 24 9.076 11.178 -7.403 1.00 0.00 C ATOM 385 CD2 TRP B 24 11.288 11.493 -7.544 1.00 0.00 C ATOM 386 NE1 TRP B 24 9.599 10.157 -8.159 1.00 0.00 N ATOM 387 CE2 TRP B 24 10.953 10.328 -8.261 1.00 0.00 C ATOM 388 CE3 TRP B 24 12.628 11.888 -7.495 1.00 0.00 C ATOM 389 CZ2 TRP B 24 11.907 9.559 -8.922 1.00 0.00 C ATOM 390 CZ3 TRP B 24 13.574 11.123 -8.152 1.00 0.00 C ATOM 391 CH2 TRP B 24 13.209 9.970 -8.857 1.00 0.00 C ATOM 0 H TRP B 24 9.589 12.170 -3.830 1.00 0.00 H new ATOM 0 HA TRP B 24 11.891 13.152 -5.361 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.889 13.290 -5.773 1.00 0.00 H new ATOM 0 HB3 TRP B 24 10.038 14.134 -6.792 1.00 0.00 H new ATOM 0 HD1 TRP B 24 8.030 11.295 -7.162 1.00 0.00 H new ATOM 0 HE1 TRP B 24 9.065 9.395 -8.577 1.00 0.00 H new ATOM 0 HE3 TRP B 24 12.919 12.776 -6.953 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 11.628 8.669 -9.467 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 14.612 11.420 -8.121 1.00 0.00 H new ATOM 0 HH2 TRP B 24 13.972 9.394 -9.360 1.00 0.00 H new ATOM 420 N ASP A 2 0.431 -12.524 2.551 1.00 0.00 N ATOM 421 CA ASP A 2 1.172 -11.525 1.791 1.00 0.00 C ATOM 422 C ASP A 2 0.652 -10.130 2.126 1.00 0.00 C ATOM 423 O ASP A 2 -0.519 -9.971 2.461 1.00 0.00 O ATOM 424 CB ASP A 2 1.073 -11.822 0.286 1.00 0.00 C ATOM 425 CG ASP A 2 1.168 -10.584 -0.586 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.186 -9.870 -0.515 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.207 -10.319 -1.338 1.00 0.00 O ATOM 0 HA ASP A 2 2.226 -11.566 2.066 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.868 -12.514 0.008 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.127 -12.326 0.085 1.00 0.00 H new ATOM 432 N LEU A 3 1.524 -9.130 2.047 1.00 0.00 N ATOM 433 CA LEU A 3 1.157 -7.751 2.359 1.00 0.00 C ATOM 434 C LEU A 3 -0.019 -7.292 1.505 1.00 0.00 C ATOM 435 O LEU A 3 -0.976 -6.707 2.011 1.00 0.00 O ATOM 436 CB LEU A 3 2.353 -6.822 2.147 1.00 0.00 C ATOM 437 CG LEU A 3 2.648 -5.875 3.311 1.00 0.00 C ATOM 438 CD1 LEU A 3 4.050 -5.302 3.187 1.00 0.00 C ATOM 439 CD2 LEU A 3 1.618 -4.756 3.374 1.00 0.00 C ATOM 0 H LEU A 3 2.498 -9.250 1.767 1.00 0.00 H new ATOM 0 HA LEU A 3 0.857 -7.710 3.406 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.238 -7.430 1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.178 -6.228 1.250 1.00 0.00 H new ATOM 0 HG LEU A 3 2.587 -6.445 4.238 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.244 -4.630 4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.777 -6.114 3.198 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.136 -4.750 2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.849 -4.096 4.210 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.642 -4.187 2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.625 -5.183 3.513 1.00 0.00 H new ATOM 451 N GLN A 4 0.057 -7.564 0.213 1.00 0.00 N ATOM 452 CA GLN A 4 -1.006 -7.194 -0.710 1.00 0.00 C ATOM 453 C GLN A 4 -2.243 -8.047 -0.435 1.00 0.00 C ATOM 454 O GLN A 4 -3.359 -7.537 -0.329 1.00 0.00 O ATOM 455 CB GLN A 4 -0.529 -7.380 -2.155 1.00 0.00 C ATOM 456 CG GLN A 4 -1.653 -7.541 -3.167 1.00 0.00 C ATOM 457 CD GLN A 4 -1.310 -8.521 -4.275 1.00 0.00 C ATOM 458 OE1 GLN A 4 -1.722 -8.343 -5.419 1.00 0.00 O ATOM 459 NE2 GLN A 4 -0.569 -9.571 -3.944 1.00 0.00 N ATOM 0 H GLN A 4 0.846 -8.041 -0.223 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.266 -6.145 -0.566 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.079 -6.521 -2.438 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.116 -8.257 -2.203 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.553 -7.880 -2.653 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.883 -6.570 -3.605 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.245 -9.684 -2.983 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.323 -10.265 -4.650 1.00 0.00 H new ATOM 468 N THR A 5 -2.014 -9.343 -0.301 1.00 0.00 N ATOM 469 CA THR A 5 -3.066 -10.310 -0.028 1.00 0.00 C ATOM 470 C THR A 5 -3.846 -9.953 1.242 1.00 0.00 C ATOM 471 O THR A 5 -5.080 -9.935 1.246 1.00 0.00 O ATOM 472 CB THR A 5 -2.459 -11.724 0.107 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.819 -12.091 -1.123 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.523 -12.756 0.454 1.00 0.00 C ATOM 0 H THR A 5 -1.085 -9.758 -0.379 1.00 0.00 H new ATOM 0 HA THR A 5 -3.764 -10.290 -0.865 1.00 0.00 H new ATOM 0 HB THR A 5 -1.730 -11.703 0.917 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.122 -11.436 -1.337 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.061 -13.739 0.541 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.993 -12.490 1.401 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.278 -12.778 -0.332 1.00 0.00 H new ATOM 482 N LEU A 6 -3.125 -9.639 2.311 1.00 0.00 N ATOM 483 CA LEU A 6 -3.754 -9.294 3.576 1.00 0.00 C ATOM 484 C LEU A 6 -4.314 -7.876 3.544 1.00 0.00 C ATOM 485 O LEU A 6 -5.096 -7.497 4.407 1.00 0.00 O ATOM 486 CB LEU A 6 -2.768 -9.447 4.733 1.00 0.00 C ATOM 487 CG LEU A 6 -3.392 -9.455 6.126 1.00 0.00 C ATOM 488 CD1 LEU A 6 -3.938 -10.835 6.460 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.377 -9.012 7.168 1.00 0.00 C ATOM 0 H LEU A 6 -2.105 -9.617 2.326 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.583 -9.985 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.214 -10.376 4.596 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.044 -8.633 4.682 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.222 -8.749 6.135 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.379 -10.820 7.457 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.699 -11.111 5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.128 -11.563 6.432 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.840 -9.024 8.155 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.525 -9.692 7.158 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.037 -8.002 6.939 1.00 0.00 H new ATOM 501 N CYS A 7 -3.920 -7.089 2.551 1.00 0.00 N ATOM 502 CA CYS A 7 -4.432 -5.731 2.437 1.00 0.00 C ATOM 503 C CYS A 7 -5.884 -5.774 1.972 1.00 0.00 C ATOM 504 O CYS A 7 -6.666 -4.869 2.251 1.00 0.00 O ATOM 505 CB CYS A 7 -3.585 -4.883 1.480 1.00 0.00 C ATOM 506 SG CYS A 7 -4.160 -3.156 1.332 1.00 0.00 S ATOM 0 H CYS A 7 -3.258 -7.362 1.824 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.377 -5.260 3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.551 -4.885 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.593 -5.346 0.493 1.00 0.00 H new ATOM 511 N CYS A 8 -6.240 -6.845 1.273 1.00 0.00 N ATOM 512 CA CYS A 8 -7.602 -7.019 0.789 1.00 0.00 C ATOM 513 C CYS A 8 -8.483 -7.605 1.888 1.00 0.00 C ATOM 514 O CYS A 8 -9.697 -7.410 1.898 1.00 0.00 O ATOM 515 CB CYS A 8 -7.621 -7.931 -0.439 1.00 0.00 C ATOM 516 SG CYS A 8 -6.803 -7.228 -1.903 1.00 0.00 S ATOM 0 H CYS A 8 -5.605 -7.605 1.029 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.994 -6.042 0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.138 -8.874 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.656 -8.161 -0.691 1.00 0.00 H new ATOM 521 N THR A 9 -7.860 -8.321 2.816 1.00 0.00 N ATOM 522 CA THR A 9 -8.578 -8.934 3.921 1.00 0.00 C ATOM 523 C THR A 9 -8.576 -8.013 5.138 1.00 0.00 C ATOM 524 O THR A 9 -9.587 -7.389 5.460 1.00 0.00 O ATOM 525 CB THR A 9 -7.947 -10.288 4.295 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.527 -10.227 4.111 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.512 -11.408 3.441 1.00 0.00 C ATOM 0 H THR A 9 -6.854 -8.491 2.823 1.00 0.00 H new ATOM 0 HA THR A 9 -9.607 -9.100 3.603 1.00 0.00 H new ATOM 0 HB THR A 9 -8.180 -10.494 5.340 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.191 -11.113 3.862 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.049 -12.352 3.727 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.590 -11.472 3.592 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.304 -11.205 2.390 1.00 0.00 H new ATOM 535 N ASP A 10 -7.426 -7.922 5.794 1.00 0.00 N ATOM 536 CA ASP A 10 -7.270 -7.070 6.968 1.00 0.00 C ATOM 537 C ASP A 10 -7.232 -5.610 6.545 1.00 0.00 C ATOM 538 O ASP A 10 -8.027 -4.787 6.999 1.00 0.00 O ATOM 539 CB ASP A 10 -5.973 -7.420 7.705 1.00 0.00 C ATOM 540 CG ASP A 10 -5.611 -6.405 8.776 1.00 0.00 C ATOM 541 OD1 ASP A 10 -6.492 -6.017 9.568 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.437 -5.979 8.817 1.00 0.00 O ATOM 0 H ASP A 10 -6.582 -8.431 5.531 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.117 -7.234 7.635 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.075 -8.404 8.163 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.158 -7.487 6.984 1.00 0.00 H new ATOM 547 N GLY A 11 -6.313 -5.307 5.647 1.00 0.00 N ATOM 548 CA GLY A 11 -6.159 -3.957 5.164 1.00 0.00 C ATOM 549 C GLY A 11 -4.773 -3.426 5.444 1.00 0.00 C ATOM 550 O GLY A 11 -4.270 -3.556 6.559 1.00 0.00 O ATOM 0 H GLY A 11 -5.664 -5.981 5.240 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.351 -3.929 4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.900 -3.313 5.638 1.00 0.00 H new ATOM 554 N CYS A 12 -4.153 -2.828 4.442 1.00 0.00 N ATOM 555 CA CYS A 12 -2.818 -2.284 4.604 1.00 0.00 C ATOM 556 C CYS A 12 -2.893 -0.779 4.834 1.00 0.00 C ATOM 557 O CYS A 12 -3.725 -0.084 4.242 1.00 0.00 O ATOM 558 CB CYS A 12 -1.939 -2.625 3.393 1.00 0.00 C ATOM 559 SG CYS A 12 -2.547 -2.003 1.786 1.00 0.00 S ATOM 0 H CYS A 12 -4.552 -2.707 3.511 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.355 -2.739 5.479 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.941 -2.223 3.565 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.840 -3.709 3.330 1.00 0.00 H new ATOM 564 N SER A 13 -2.055 -0.286 5.727 1.00 0.00 N ATOM 565 CA SER A 13 -2.031 1.126 6.056 1.00 0.00 C ATOM 566 C SER A 13 -0.920 1.841 5.294 1.00 0.00 C ATOM 567 O SER A 13 0.021 1.210 4.813 1.00 0.00 O ATOM 568 CB SER A 13 -1.840 1.293 7.565 1.00 0.00 C ATOM 569 OG SER A 13 -2.163 0.090 8.247 1.00 0.00 O ATOM 0 H SER A 13 -1.377 -0.849 6.241 1.00 0.00 H new ATOM 0 HA SER A 13 -2.980 1.575 5.762 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.808 1.572 7.777 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.471 2.104 7.929 1.00 0.00 H new ATOM 0 HG SER A 13 -1.465 -0.578 8.080 1.00 0.00 H new ATOM 575 N MET A 14 -1.037 3.160 5.192 1.00 0.00 N ATOM 576 CA MET A 14 -0.051 3.977 4.487 1.00 0.00 C ATOM 577 C MET A 14 1.330 3.803 5.093 1.00 0.00 C ATOM 578 O MET A 14 2.338 3.770 4.388 1.00 0.00 O ATOM 579 CB MET A 14 -0.453 5.448 4.558 1.00 0.00 C ATOM 580 CG MET A 14 0.318 6.345 3.603 1.00 0.00 C ATOM 581 SD MET A 14 -0.142 8.080 3.760 1.00 0.00 S ATOM 582 CE MET A 14 1.012 8.839 2.619 1.00 0.00 C ATOM 0 H MET A 14 -1.811 3.692 5.591 1.00 0.00 H new ATOM 0 HA MET A 14 -0.019 3.652 3.447 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.518 5.534 4.342 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.305 5.806 5.577 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.386 6.237 3.792 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.141 6.017 2.579 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.853 9.917 2.604 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.032 8.628 2.939 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.854 8.435 1.619 1.00 0.00 H new ATOM 592 N THR A 15 1.350 3.694 6.405 1.00 0.00 N ATOM 593 CA THR A 15 2.581 3.514 7.161 1.00 0.00 C ATOM 594 C THR A 15 3.324 2.262 6.708 1.00 0.00 C ATOM 595 O THR A 15 4.528 2.293 6.448 1.00 0.00 O ATOM 596 CB THR A 15 2.265 3.392 8.659 1.00 0.00 C ATOM 597 OG1 THR A 15 0.969 2.792 8.822 1.00 0.00 O ATOM 598 CG2 THR A 15 2.289 4.755 9.334 1.00 0.00 C ATOM 0 H THR A 15 0.511 3.727 6.984 1.00 0.00 H new ATOM 0 HA THR A 15 3.213 4.384 6.983 1.00 0.00 H new ATOM 0 HB THR A 15 3.026 2.768 9.127 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.037 1.824 8.686 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.062 4.640 10.394 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.278 5.200 9.221 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.544 5.403 8.872 1.00 0.00 H new ATOM 606 N ASP A 16 2.576 1.173 6.600 1.00 0.00 N ATOM 607 CA ASP A 16 3.114 -0.118 6.192 1.00 0.00 C ATOM 608 C ASP A 16 3.717 -0.020 4.797 1.00 0.00 C ATOM 609 O ASP A 16 4.753 -0.619 4.512 1.00 0.00 O ATOM 610 CB ASP A 16 2.022 -1.206 6.207 1.00 0.00 C ATOM 611 CG ASP A 16 0.920 -0.979 7.241 1.00 0.00 C ATOM 612 OD1 ASP A 16 1.127 -0.215 8.210 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.177 -1.552 7.069 1.00 0.00 O ATOM 0 H ASP A 16 1.575 1.160 6.794 1.00 0.00 H new ATOM 0 HA ASP A 16 3.890 -0.397 6.905 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.569 -1.263 5.217 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.490 -2.171 6.399 1.00 0.00 H new ATOM 618 N LEU A 17 3.067 0.751 3.933 1.00 0.00 N ATOM 619 CA LEU A 17 3.543 0.937 2.567 1.00 0.00 C ATOM 620 C LEU A 17 4.797 1.799 2.560 1.00 0.00 C ATOM 621 O LEU A 17 5.748 1.523 1.833 1.00 0.00 O ATOM 622 CB LEU A 17 2.473 1.599 1.696 1.00 0.00 C ATOM 623 CG LEU A 17 1.033 1.156 1.957 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.091 1.858 1.001 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.890 -0.350 1.829 1.00 0.00 C ATOM 0 H LEU A 17 2.209 1.257 4.154 1.00 0.00 H new ATOM 0 HA LEU A 17 3.771 -0.047 2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.532 2.678 1.838 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.710 1.402 0.650 1.00 0.00 H new ATOM 0 HG LEU A 17 0.773 1.431 2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.932 1.535 1.195 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.165 2.936 1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.361 1.608 -0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.145 -0.635 2.020 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.171 -0.658 0.822 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.541 -0.840 2.553 1.00 0.00 H new ATOM 637 N SER A 18 4.795 2.833 3.396 1.00 0.00 N ATOM 638 CA SER A 18 5.926 3.748 3.498 1.00 0.00 C ATOM 639 C SER A 18 7.180 3.009 3.958 1.00 0.00 C ATOM 640 O SER A 18 8.301 3.430 3.673 1.00 0.00 O ATOM 641 CB SER A 18 5.598 4.888 4.464 1.00 0.00 C ATOM 642 OG SER A 18 4.389 5.534 4.099 1.00 0.00 O ATOM 0 H SER A 18 4.017 3.059 4.016 1.00 0.00 H new ATOM 0 HA SER A 18 6.119 4.167 2.511 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.513 4.497 5.478 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.414 5.611 4.468 1.00 0.00 H new ATOM 0 HG SER A 18 3.629 4.961 4.331 1.00 0.00 H new ATOM 648 N ALA A 19 6.981 1.897 4.662 1.00 0.00 N ATOM 649 CA ALA A 19 8.092 1.088 5.142 1.00 0.00 C ATOM 650 C ALA A 19 8.823 0.444 3.969 1.00 0.00 C ATOM 651 O ALA A 19 10.018 0.165 4.045 1.00 0.00 O ATOM 652 CB ALA A 19 7.596 0.026 6.112 1.00 0.00 C ATOM 0 H ALA A 19 6.059 1.538 4.911 1.00 0.00 H new ATOM 0 HA ALA A 19 8.791 1.735 5.671 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.439 -0.570 6.461 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.114 0.507 6.963 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.879 -0.621 5.607 1.00 0.00 H new ATOM 658 N LEU A 20 8.096 0.227 2.876 1.00 0.00 N ATOM 659 CA LEU A 20 8.673 -0.371 1.678 1.00 0.00 C ATOM 660 C LEU A 20 9.244 0.721 0.782 1.00 0.00 C ATOM 661 O LEU A 20 9.955 0.451 -0.185 1.00 0.00 O ATOM 662 CB LEU A 20 7.608 -1.160 0.912 1.00 0.00 C ATOM 663 CG LEU A 20 6.697 -2.036 1.774 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.470 -2.458 0.984 1.00 0.00 C ATOM 665 CD2 LEU A 20 7.451 -3.257 2.281 1.00 0.00 C ATOM 0 H LEU A 20 7.105 0.457 2.796 1.00 0.00 H new ATOM 0 HA LEU A 20 9.471 -1.052 1.975 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.988 -0.457 0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.106 -1.794 0.179 1.00 0.00 H new ATOM 0 HG LEU A 20 6.372 -1.453 2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.831 -3.081 1.610 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.918 -1.573 0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.780 -3.024 0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.786 -3.867 2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.805 -3.844 1.433 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.302 -2.936 2.881 1.00 0.00 H new ATOM 677 N CYS A 21 8.926 1.957 1.129 1.00 0.00 N ATOM 678 CA CYS A 21 9.375 3.116 0.375 1.00 0.00 C ATOM 679 C CYS A 21 10.794 3.517 0.765 1.00 0.00 C ATOM 680 O CYS A 21 11.511 4.151 -0.018 1.00 0.00 O ATOM 681 CB CYS A 21 8.411 4.278 0.609 1.00 0.00 C ATOM 682 SG CYS A 21 6.721 3.959 0.008 1.00 0.00 S ATOM 0 H CYS A 21 8.350 2.185 1.940 1.00 0.00 H new ATOM 0 HA CYS A 21 9.386 2.858 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.372 4.497 1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.801 5.168 0.115 1.00 0.00 H new