USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 590 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 49 GLN : amide:sc= -1.96 K(o=-2.9,f=-7.2!) USER MOD Set 1.2: A 52 LYS NZ :NH3+ -115:sc= -0.954 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -106:sc= -3.78! (180deg=-4.21!) USER MOD Single : A 22 GLN : amide:sc= -0.0038 K(o=-0.0038,f=-0.8) USER MOD Single : A 23 ASN : amide:sc= -4.05! C(o=-4!,f=-17!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0231 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.543 K(o=-0.54,f=-1.2) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.0338 K(o=-0.034,f=-1.2) USER MOD Single : A 41 LYS NZ :NH3+ -160:sc= -0.0783 (180deg=-0.626) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.494 USER MOD Single : A 50 MET CE :methyl 148:sc= -0.464 (180deg=-1.79) USER MOD Single : A 61 GLN : amide:sc= -2.88! K(o=-2.9!,f=-0.71) USER MOD Single : A 63 ASN : amide:sc= -0.0282 K(o=-0.028,f=-1.8!) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.00192) USER MOD Single : A 70 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 71 MET CE :methyl 180:sc= -0.0814 (180deg=-0.0814) USER MOD Single : A 72 MET CE :methyl -125:sc= 0 (180deg=-0.0116) USER MOD Single : A 73 THR OG1 : rot 99:sc= 1.13 USER MOD Single : A 81 ASN : amide:sc= -0.0517 K(o=-0.052,f=-1.4!) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N GLU A 9 14.199 -1.583 -2.750 1.00 0.00 N ATOM 108 CA GLU A 9 13.960 -0.756 -3.930 1.00 0.00 C ATOM 109 C GLU A 9 12.472 -0.715 -4.263 1.00 0.00 C ATOM 110 O GLU A 9 11.934 0.338 -4.607 1.00 0.00 O ATOM 111 CB GLU A 9 14.739 -1.311 -5.123 1.00 0.00 C ATOM 112 CG GLU A 9 16.238 -1.112 -4.893 1.00 0.00 C ATOM 113 CD GLU A 9 17.029 -1.746 -6.033 1.00 0.00 C ATOM 114 OE1 GLU A 9 16.404 -2.231 -6.963 1.00 0.00 O ATOM 115 OE2 GLU A 9 18.246 -1.735 -5.960 1.00 0.00 O ATOM 0 HA GLU A 9 14.300 0.257 -3.716 1.00 0.00 H new ATOM 0 HB2 GLU A 9 14.518 -2.370 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.431 -0.806 -6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 9 16.466 -0.048 -4.828 1.00 0.00 H new ATOM 0 HG3 GLU A 9 16.531 -1.559 -3.943 1.00 0.00 H new ATOM 122 N GLU A 10 11.814 -1.865 -4.157 1.00 0.00 N ATOM 123 CA GLU A 10 10.389 -1.944 -4.451 1.00 0.00 C ATOM 124 C GLU A 10 9.604 -1.005 -3.541 1.00 0.00 C ATOM 125 O GLU A 10 8.790 -0.211 -4.011 1.00 0.00 O ATOM 126 CB GLU A 10 9.896 -3.380 -4.249 1.00 0.00 C ATOM 127 CG GLU A 10 8.406 -3.461 -4.589 1.00 0.00 C ATOM 128 CD GLU A 10 7.914 -4.895 -4.435 1.00 0.00 C ATOM 129 OE1 GLU A 10 8.485 -5.768 -5.070 1.00 0.00 O ATOM 130 OE2 GLU A 10 6.973 -5.101 -3.685 1.00 0.00 O ATOM 0 H GLU A 10 12.240 -2.747 -3.872 1.00 0.00 H new ATOM 0 HA GLU A 10 10.232 -1.646 -5.488 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.462 -4.063 -4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.062 -3.691 -3.218 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.838 -2.801 -3.933 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.238 -3.118 -5.610 1.00 0.00 H new ATOM 137 N LEU A 11 9.854 -1.096 -2.240 1.00 0.00 N ATOM 138 CA LEU A 11 9.150 -0.250 -1.284 1.00 0.00 C ATOM 139 C LEU A 11 9.314 1.217 -1.647 1.00 0.00 C ATOM 140 O LEU A 11 8.336 1.970 -1.653 1.00 0.00 O ATOM 141 CB LEU A 11 9.725 -0.485 0.122 1.00 0.00 C ATOM 142 CG LEU A 11 9.284 -1.862 0.634 1.00 0.00 C ATOM 143 CD1 LEU A 11 10.251 -2.341 1.719 1.00 0.00 C ATOM 144 CD2 LEU A 11 7.873 -1.760 1.225 1.00 0.00 C ATOM 0 H LEU A 11 10.530 -1.738 -1.827 1.00 0.00 H new ATOM 0 HA LEU A 11 8.090 -0.505 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.813 -0.427 0.095 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.381 0.294 0.802 1.00 0.00 H new ATOM 0 HG LEU A 11 9.285 -2.571 -0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.936 -3.319 2.081 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.256 -2.414 1.304 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.251 -1.631 2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.559 -2.738 1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.875 -1.049 2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.180 -1.420 0.456 1.00 0.00 H new ATOM 156 N LYS A 12 10.543 1.616 -1.963 1.00 0.00 N ATOM 157 CA LYS A 12 10.800 3.005 -2.335 1.00 0.00 C ATOM 158 C LYS A 12 10.154 3.341 -3.672 1.00 0.00 C ATOM 159 O LYS A 12 9.403 4.312 -3.783 1.00 0.00 O ATOM 160 CB LYS A 12 12.306 3.240 -2.425 1.00 0.00 C ATOM 161 CG LYS A 12 12.946 3.028 -1.046 1.00 0.00 C ATOM 162 CD LYS A 12 14.280 3.781 -0.972 1.00 0.00 C ATOM 163 CE LYS A 12 14.021 5.233 -0.550 1.00 0.00 C ATOM 164 NZ LYS A 12 15.319 5.940 -0.391 1.00 0.00 N ATOM 0 H LYS A 12 11.364 1.010 -1.970 1.00 0.00 H new ATOM 0 HA LYS A 12 10.368 3.651 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.748 2.557 -3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.505 4.252 -2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.274 3.382 -0.264 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.108 1.965 -0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.945 3.296 -0.258 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.779 3.755 -1.941 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.409 5.737 -1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.464 5.257 0.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.145 6.925 -0.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.887 5.463 0.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.834 5.928 -1.295 1.00 0.00 H new ATOM 178 N GLU A 13 10.436 2.522 -4.680 1.00 0.00 N ATOM 179 CA GLU A 13 9.865 2.741 -6.010 1.00 0.00 C ATOM 180 C GLU A 13 8.341 2.770 -5.933 1.00 0.00 C ATOM 181 O GLU A 13 7.698 3.712 -6.418 1.00 0.00 O ATOM 182 CB GLU A 13 10.311 1.624 -6.954 1.00 0.00 C ATOM 183 CG GLU A 13 11.796 1.788 -7.282 1.00 0.00 C ATOM 184 CD GLU A 13 12.003 3.034 -8.139 1.00 0.00 C ATOM 185 OE1 GLU A 13 11.012 3.596 -8.583 1.00 0.00 O ATOM 186 OE2 GLU A 13 13.144 3.411 -8.336 1.00 0.00 O ATOM 0 H GLU A 13 11.048 1.710 -4.607 1.00 0.00 H new ATOM 0 HA GLU A 13 10.218 3.700 -6.390 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.136 0.653 -6.492 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.721 1.652 -7.870 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.374 1.869 -6.361 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.160 0.907 -7.811 1.00 0.00 H new ATOM 193 N ALA A 14 7.764 1.746 -5.311 1.00 0.00 N ATOM 194 CA ALA A 14 6.312 1.672 -5.167 1.00 0.00 C ATOM 195 C ALA A 14 5.791 2.912 -4.442 1.00 0.00 C ATOM 196 O ALA A 14 4.820 3.530 -4.867 1.00 0.00 O ATOM 197 CB ALA A 14 5.929 0.419 -4.381 1.00 0.00 C ATOM 0 H ALA A 14 8.273 0.962 -4.902 1.00 0.00 H new ATOM 0 HA ALA A 14 5.864 1.625 -6.159 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.845 0.371 -4.278 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.282 -0.465 -4.911 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.386 0.456 -3.392 1.00 0.00 H new ATOM 203 N PHE A 15 6.456 3.280 -3.353 1.00 0.00 N ATOM 204 CA PHE A 15 6.045 4.449 -2.580 1.00 0.00 C ATOM 205 C PHE A 15 5.918 5.663 -3.497 1.00 0.00 C ATOM 206 O PHE A 15 4.954 6.425 -3.399 1.00 0.00 O ATOM 207 CB PHE A 15 7.085 4.743 -1.494 1.00 0.00 C ATOM 208 CG PHE A 15 6.641 5.935 -0.681 1.00 0.00 C ATOM 209 CD1 PHE A 15 5.579 5.808 0.222 1.00 0.00 C ATOM 210 CD2 PHE A 15 7.288 7.168 -0.830 1.00 0.00 C ATOM 211 CE1 PHE A 15 5.167 6.913 0.978 1.00 0.00 C ATOM 212 CE2 PHE A 15 6.876 8.271 -0.077 1.00 0.00 C ATOM 213 CZ PHE A 15 5.815 8.145 0.827 1.00 0.00 C ATOM 0 H PHE A 15 7.274 2.793 -2.987 1.00 0.00 H new ATOM 0 HA PHE A 15 5.080 4.244 -2.117 1.00 0.00 H new ATOM 0 HB2 PHE A 15 7.207 3.874 -0.848 1.00 0.00 H new ATOM 0 HB3 PHE A 15 8.056 4.941 -1.949 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.077 4.858 0.336 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.106 7.267 -1.528 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.350 6.815 1.677 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.377 9.221 -0.193 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.496 8.998 1.408 1.00 0.00 H new ATOM 223 N LYS A 16 6.891 5.841 -4.386 1.00 0.00 N ATOM 224 CA LYS A 16 6.870 6.966 -5.314 1.00 0.00 C ATOM 225 C LYS A 16 5.655 6.870 -6.237 1.00 0.00 C ATOM 226 O LYS A 16 5.091 7.888 -6.641 1.00 0.00 O ATOM 227 CB LYS A 16 8.150 6.977 -6.149 1.00 0.00 C ATOM 228 CG LYS A 16 8.217 8.272 -6.961 1.00 0.00 C ATOM 229 CD LYS A 16 9.375 8.190 -7.958 1.00 0.00 C ATOM 230 CE LYS A 16 10.707 8.213 -7.206 1.00 0.00 C ATOM 231 NZ LYS A 16 11.806 8.552 -8.152 1.00 0.00 N ATOM 0 H LYS A 16 7.698 5.225 -4.483 1.00 0.00 H new ATOM 0 HA LYS A 16 6.806 7.890 -4.740 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.022 6.897 -5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.169 6.115 -6.816 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.278 8.431 -7.491 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.356 9.124 -6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.295 7.277 -8.548 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.326 9.026 -8.656 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.669 8.945 -6.399 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.894 7.242 -6.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.712 8.568 -7.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.847 7.838 -8.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.628 9.488 -8.570 1.00 0.00 H new ATOM 245 N VAL A 17 5.273 5.642 -6.579 1.00 0.00 N ATOM 246 CA VAL A 17 4.118 5.426 -7.449 1.00 0.00 C ATOM 247 C VAL A 17 2.825 5.805 -6.727 1.00 0.00 C ATOM 248 O VAL A 17 1.949 6.452 -7.299 1.00 0.00 O ATOM 249 CB VAL A 17 4.061 3.966 -7.888 1.00 0.00 C ATOM 250 CG1 VAL A 17 2.773 3.718 -8.674 1.00 0.00 C ATOM 251 CG2 VAL A 17 5.267 3.657 -8.776 1.00 0.00 C ATOM 0 H VAL A 17 5.740 4.789 -6.271 1.00 0.00 H new ATOM 0 HA VAL A 17 4.223 6.060 -8.329 1.00 0.00 H new ATOM 0 HB VAL A 17 4.079 3.321 -7.010 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.733 2.675 -8.987 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.913 3.940 -8.043 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.754 4.362 -9.553 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.229 2.614 -9.091 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.247 4.303 -9.654 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.186 3.834 -8.216 1.00 0.00 H new ATOM 261 N PHE A 18 2.714 5.388 -5.470 1.00 0.00 N ATOM 262 CA PHE A 18 1.530 5.692 -4.678 1.00 0.00 C ATOM 263 C PHE A 18 1.526 7.162 -4.263 1.00 0.00 C ATOM 264 O PHE A 18 0.489 7.823 -4.291 1.00 0.00 O ATOM 265 CB PHE A 18 1.487 4.806 -3.428 1.00 0.00 C ATOM 266 CG PHE A 18 0.967 3.437 -3.796 1.00 0.00 C ATOM 267 CD1 PHE A 18 -0.415 3.217 -3.864 1.00 0.00 C ATOM 268 CD2 PHE A 18 1.857 2.396 -4.070 1.00 0.00 C ATOM 269 CE1 PHE A 18 -0.904 1.951 -4.206 1.00 0.00 C ATOM 270 CE2 PHE A 18 1.368 1.130 -4.413 1.00 0.00 C ATOM 271 CZ PHE A 18 -0.012 0.908 -4.480 1.00 0.00 C ATOM 0 H PHE A 18 3.424 4.843 -4.982 1.00 0.00 H new ATOM 0 HA PHE A 18 0.650 5.494 -5.290 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.483 4.723 -2.994 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.846 5.258 -2.671 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.102 4.023 -3.653 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.922 2.568 -4.017 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.969 1.779 -4.258 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.056 0.325 -4.626 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.389 -0.069 -4.743 1.00 0.00 H new ATOM 281 N ASP A 19 2.694 7.662 -3.873 1.00 0.00 N ATOM 282 CA ASP A 19 2.813 9.050 -3.448 1.00 0.00 C ATOM 283 C ASP A 19 2.895 9.978 -4.654 1.00 0.00 C ATOM 284 O ASP A 19 3.893 10.673 -4.847 1.00 0.00 O ATOM 285 CB ASP A 19 4.060 9.226 -2.577 1.00 0.00 C ATOM 286 CG ASP A 19 3.961 10.516 -1.771 1.00 0.00 C ATOM 287 OD1 ASP A 19 3.204 11.383 -2.172 1.00 0.00 O ATOM 288 OD2 ASP A 19 4.639 10.617 -0.763 1.00 0.00 O ATOM 0 H ASP A 19 3.564 7.131 -3.843 1.00 0.00 H new ATOM 0 HA ASP A 19 1.927 9.308 -2.868 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.165 8.375 -1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.951 9.248 -3.205 1.00 0.00 H new ATOM 293 N LYS A 20 1.837 9.987 -5.460 1.00 0.00 N ATOM 294 CA LYS A 20 1.808 10.832 -6.645 1.00 0.00 C ATOM 295 C LYS A 20 1.979 12.298 -6.264 1.00 0.00 C ATOM 296 O LYS A 20 2.752 13.024 -6.890 1.00 0.00 O ATOM 297 CB LYS A 20 0.475 10.654 -7.380 1.00 0.00 C ATOM 298 CG LYS A 20 0.439 9.280 -8.049 1.00 0.00 C ATOM 299 CD LYS A 20 -0.871 9.123 -8.825 1.00 0.00 C ATOM 300 CE LYS A 20 -0.848 7.806 -9.604 1.00 0.00 C ATOM 301 NZ LYS A 20 -1.096 6.674 -8.673 1.00 0.00 N ATOM 0 H LYS A 20 0.998 9.425 -5.315 1.00 0.00 H new ATOM 0 HA LYS A 20 2.630 10.536 -7.296 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.354 10.750 -6.679 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.353 11.437 -8.128 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.289 9.170 -8.723 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.525 8.495 -7.297 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.717 9.137 -8.138 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.003 9.961 -9.510 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.607 7.821 -10.386 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.116 7.680 -10.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.207 6.160 -8.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.459 7.040 -7.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.796 6.028 -9.091 1.00 0.00 H new ATOM 315 N ASP A 21 1.266 12.724 -5.228 1.00 0.00 N ATOM 316 CA ASP A 21 1.354 14.108 -4.769 1.00 0.00 C ATOM 317 C ASP A 21 2.711 14.373 -4.123 1.00 0.00 C ATOM 318 O ASP A 21 3.068 15.519 -3.859 1.00 0.00 O ATOM 319 CB ASP A 21 0.240 14.393 -3.761 1.00 0.00 C ATOM 320 CG ASP A 21 0.394 13.489 -2.542 1.00 0.00 C ATOM 321 OD1 ASP A 21 1.455 12.914 -2.388 1.00 0.00 O ATOM 322 OD2 ASP A 21 -0.552 13.388 -1.781 1.00 0.00 O ATOM 0 H ASP A 21 0.625 12.138 -4.693 1.00 0.00 H new ATOM 0 HA ASP A 21 1.241 14.767 -5.630 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.274 15.439 -3.455 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.732 14.228 -4.225 1.00 0.00 H new ATOM 327 N GLN A 22 3.461 13.302 -3.874 1.00 0.00 N ATOM 328 CA GLN A 22 4.778 13.431 -3.263 1.00 0.00 C ATOM 329 C GLN A 22 4.701 14.258 -1.988 1.00 0.00 C ATOM 330 O GLN A 22 5.669 14.912 -1.598 1.00 0.00 O ATOM 331 CB GLN A 22 5.742 14.099 -4.249 1.00 0.00 C ATOM 332 CG GLN A 22 5.992 13.164 -5.434 1.00 0.00 C ATOM 333 CD GLN A 22 6.859 13.860 -6.476 1.00 0.00 C ATOM 334 OE1 GLN A 22 6.713 15.061 -6.706 1.00 0.00 O ATOM 335 NE2 GLN A 22 7.765 13.176 -7.120 1.00 0.00 N ATOM 0 H GLN A 22 3.181 12.344 -4.084 1.00 0.00 H new ATOM 0 HA GLN A 22 5.141 12.435 -3.012 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.324 15.043 -4.599 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.683 14.332 -3.752 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.482 12.253 -5.091 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.043 12.867 -5.879 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.885 12.181 -6.928 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.353 13.636 -7.815 1.00 0.00 H new ATOM 344 N ASN A 23 3.541 14.228 -1.338 1.00 0.00 N ATOM 345 CA ASN A 23 3.347 14.980 -0.103 1.00 0.00 C ATOM 346 C ASN A 23 3.878 14.196 1.091 1.00 0.00 C ATOM 347 O ASN A 23 3.935 14.707 2.209 1.00 0.00 O ATOM 348 CB ASN A 23 1.861 15.277 0.099 1.00 0.00 C ATOM 349 CG ASN A 23 1.095 13.978 0.323 1.00 0.00 C ATOM 350 OD1 ASN A 23 1.652 12.895 0.161 1.00 0.00 O ATOM 351 ND2 ASN A 23 -0.158 14.024 0.685 1.00 0.00 N ATOM 0 H ASN A 23 2.727 13.695 -1.643 1.00 0.00 H new ATOM 0 HA ASN A 23 3.897 15.918 -0.181 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.727 15.940 0.954 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.464 15.797 -0.773 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.678 13.159 0.834 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.617 14.925 0.819 1.00 0.00 H new ATOM 358 N GLY A 24 4.271 12.949 0.847 1.00 0.00 N ATOM 359 CA GLY A 24 4.800 12.103 1.911 1.00 0.00 C ATOM 360 C GLY A 24 3.676 11.447 2.697 1.00 0.00 C ATOM 361 O GLY A 24 3.903 10.858 3.755 1.00 0.00 O ATOM 0 H GLY A 24 4.234 12.505 -0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.445 11.336 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.417 12.700 2.582 1.00 0.00 H new ATOM 365 N TYR A 25 2.457 11.552 2.178 1.00 0.00 N ATOM 366 CA TYR A 25 1.295 10.962 2.845 1.00 0.00 C ATOM 367 C TYR A 25 0.279 10.490 1.812 1.00 0.00 C ATOM 368 O TYR A 25 -0.252 11.290 1.041 1.00 0.00 O ATOM 369 CB TYR A 25 0.651 11.983 3.776 1.00 0.00 C ATOM 370 CG TYR A 25 1.694 12.531 4.721 1.00 0.00 C ATOM 371 CD1 TYR A 25 2.125 11.763 5.809 1.00 0.00 C ATOM 372 CD2 TYR A 25 2.229 13.808 4.509 1.00 0.00 C ATOM 373 CE1 TYR A 25 3.093 12.272 6.683 1.00 0.00 C ATOM 374 CE2 TYR A 25 3.196 14.315 5.383 1.00 0.00 C ATOM 375 CZ TYR A 25 3.627 13.548 6.471 1.00 0.00 C ATOM 376 OH TYR A 25 4.580 14.049 7.336 1.00 0.00 O ATOM 0 H TYR A 25 2.246 12.035 1.305 1.00 0.00 H new ATOM 0 HA TYR A 25 1.627 10.105 3.432 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.210 12.793 3.195 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.157 11.518 4.340 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.711 10.779 5.974 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.895 14.401 3.671 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.428 11.679 7.522 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.610 15.299 5.218 1.00 0.00 H new ATOM 0 HH TYR A 25 4.846 14.946 7.045 1.00 0.00 H new ATOM 386 N ILE A 26 0.003 9.190 1.809 1.00 0.00 N ATOM 387 CA ILE A 26 -0.952 8.619 0.861 1.00 0.00 C ATOM 388 C ILE A 26 -2.371 8.755 1.384 1.00 0.00 C ATOM 389 O ILE A 26 -2.630 8.543 2.569 1.00 0.00 O ATOM 390 CB ILE A 26 -0.629 7.146 0.622 1.00 0.00 C ATOM 391 CG1 ILE A 26 0.816 7.013 0.133 1.00 0.00 C ATOM 392 CG2 ILE A 26 -1.574 6.584 -0.445 1.00 0.00 C ATOM 393 CD1 ILE A 26 1.218 5.538 0.123 1.00 0.00 C ATOM 0 H ILE A 26 0.423 8.514 2.447 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.874 9.164 -0.080 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.754 6.592 1.553 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.912 7.434 -0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.484 7.579 0.782 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.345 5.532 -0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.605 6.680 -0.105 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.446 7.140 -1.374 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.247 5.444 -0.225 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.137 5.132 1.131 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.557 4.985 -0.544 1.00 0.00 H new ATOM 405 N SER A 27 -3.297 9.109 0.494 1.00 0.00 N ATOM 406 CA SER A 27 -4.696 9.271 0.881 1.00 0.00 C ATOM 407 C SER A 27 -5.599 8.423 -0.002 1.00 0.00 C ATOM 408 O SER A 27 -5.242 8.088 -1.133 1.00 0.00 O ATOM 409 CB SER A 27 -5.099 10.743 0.759 1.00 0.00 C ATOM 410 OG SER A 27 -6.471 10.883 1.107 1.00 0.00 O ATOM 0 H SER A 27 -3.105 9.288 -0.492 1.00 0.00 H new ATOM 0 HA SER A 27 -4.809 8.944 1.915 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.481 11.357 1.414 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.932 11.095 -0.259 1.00 0.00 H new ATOM 0 HG SER A 27 -6.733 11.824 1.032 1.00 0.00 H new ATOM 416 N ALA A 28 -6.770 8.072 0.520 1.00 0.00 N ATOM 417 CA ALA A 28 -7.715 7.256 -0.231 1.00 0.00 C ATOM 418 C ALA A 28 -7.748 7.674 -1.699 1.00 0.00 C ATOM 419 O ALA A 28 -7.827 6.832 -2.592 1.00 0.00 O ATOM 420 CB ALA A 28 -9.120 7.408 0.365 1.00 0.00 C ATOM 0 H ALA A 28 -7.085 8.338 1.453 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.393 6.217 -0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.823 6.796 -0.200 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.111 7.083 1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.426 8.453 0.314 1.00 0.00 H new ATOM 426 N SER A 29 -7.674 8.981 -1.937 1.00 0.00 N ATOM 427 CA SER A 29 -7.701 9.496 -3.301 1.00 0.00 C ATOM 428 C SER A 29 -6.549 8.928 -4.119 1.00 0.00 C ATOM 429 O SER A 29 -6.742 8.477 -5.250 1.00 0.00 O ATOM 430 CB SER A 29 -7.608 11.024 -3.279 1.00 0.00 C ATOM 431 OG SER A 29 -7.305 11.493 -4.587 1.00 0.00 O ATOM 0 H SER A 29 -7.596 9.694 -1.212 1.00 0.00 H new ATOM 0 HA SER A 29 -8.639 9.191 -3.764 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.549 11.453 -2.935 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.837 11.343 -2.578 1.00 0.00 H new ATOM 0 HG SER A 29 -7.246 12.471 -4.578 1.00 0.00 H new ATOM 437 N GLU A 30 -5.353 8.942 -3.540 1.00 0.00 N ATOM 438 CA GLU A 30 -4.180 8.416 -4.225 1.00 0.00 C ATOM 439 C GLU A 30 -4.275 6.902 -4.377 1.00 0.00 C ATOM 440 O GLU A 30 -3.991 6.353 -5.446 1.00 0.00 O ATOM 441 CB GLU A 30 -2.915 8.774 -3.444 1.00 0.00 C ATOM 442 CG GLU A 30 -2.665 10.281 -3.533 1.00 0.00 C ATOM 443 CD GLU A 30 -1.421 10.652 -2.734 1.00 0.00 C ATOM 444 OE1 GLU A 30 -0.344 10.627 -3.308 1.00 0.00 O ATOM 445 OE2 GLU A 30 -1.565 10.959 -1.563 1.00 0.00 O ATOM 0 H GLU A 30 -5.172 9.309 -2.606 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.135 8.864 -5.218 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.022 8.474 -2.402 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.061 8.229 -3.846 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.539 10.576 -4.575 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.529 10.824 -3.150 1.00 0.00 H new ATOM 452 N LEU A 31 -4.681 6.232 -3.303 1.00 0.00 N ATOM 453 CA LEU A 31 -4.809 4.781 -3.328 1.00 0.00 C ATOM 454 C LEU A 31 -5.845 4.351 -4.363 1.00 0.00 C ATOM 455 O LEU A 31 -5.617 3.417 -5.140 1.00 0.00 O ATOM 456 CB LEU A 31 -5.226 4.269 -1.947 1.00 0.00 C ATOM 457 CG LEU A 31 -4.919 2.769 -1.838 1.00 0.00 C ATOM 458 CD1 LEU A 31 -3.473 2.573 -1.369 1.00 0.00 C ATOM 459 CD2 LEU A 31 -5.874 2.122 -0.835 1.00 0.00 C ATOM 0 H LEU A 31 -4.925 6.666 -2.413 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.842 4.356 -3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.694 4.817 -1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.290 4.445 -1.789 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.049 2.302 -2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.257 1.507 -1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.792 3.031 -2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.340 3.041 -0.394 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.655 1.057 -0.759 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.747 2.589 0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.902 2.258 -1.172 1.00 0.00 H new ATOM 471 N ARG A 32 -6.980 5.037 -4.374 1.00 0.00 N ATOM 472 CA ARG A 32 -8.032 4.722 -5.327 1.00 0.00 C ATOM 473 C ARG A 32 -7.542 4.927 -6.758 1.00 0.00 C ATOM 474 O ARG A 32 -7.778 4.090 -7.626 1.00 0.00 O ATOM 475 CB ARG A 32 -9.249 5.629 -5.077 1.00 0.00 C ATOM 476 CG ARG A 32 -10.281 5.431 -6.191 1.00 0.00 C ATOM 477 CD ARG A 32 -11.477 6.346 -5.948 1.00 0.00 C ATOM 478 NE ARG A 32 -11.029 7.719 -5.740 1.00 0.00 N ATOM 479 CZ ARG A 32 -11.899 8.703 -5.534 1.00 0.00 C ATOM 480 NH1 ARG A 32 -13.179 8.451 -5.524 1.00 0.00 N ATOM 481 NH2 ARG A 32 -11.472 9.922 -5.344 1.00 0.00 N ATOM 0 H ARG A 32 -7.193 5.807 -3.740 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.313 3.677 -5.194 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.695 5.396 -4.110 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.935 6.672 -5.041 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.832 5.651 -7.160 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.606 4.391 -6.219 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.156 6.303 -6.800 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.036 6.002 -5.077 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.031 7.928 -5.753 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.513 7.499 -5.674 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.846 9.206 -5.366 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.471 10.119 -5.354 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.139 10.677 -5.186 1.00 0.00 H new ATOM 495 N HIS A 33 -6.866 6.042 -6.993 1.00 0.00 N ATOM 496 CA HIS A 33 -6.362 6.350 -8.328 1.00 0.00 C ATOM 497 C HIS A 33 -5.454 5.235 -8.830 1.00 0.00 C ATOM 498 O HIS A 33 -5.512 4.850 -9.998 1.00 0.00 O ATOM 499 CB HIS A 33 -5.587 7.670 -8.302 1.00 0.00 C ATOM 500 CG HIS A 33 -6.549 8.816 -8.140 1.00 0.00 C ATOM 501 ND1 HIS A 33 -7.910 8.620 -7.966 1.00 0.00 N ATOM 502 CD2 HIS A 33 -6.362 10.176 -8.127 1.00 0.00 C ATOM 503 CE1 HIS A 33 -8.483 9.831 -7.855 1.00 0.00 C ATOM 504 NE2 HIS A 33 -7.585 10.815 -7.946 1.00 0.00 N ATOM 0 H HIS A 33 -6.654 6.745 -6.285 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.212 6.441 -9.004 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.869 7.666 -7.482 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.017 7.787 -9.224 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.410 10.674 -8.240 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.541 9.989 -7.710 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -7.758 11.819 -7.894 1.00 0.00 H new ATOM 512 N VAL A 34 -4.620 4.716 -7.940 1.00 0.00 N ATOM 513 CA VAL A 34 -3.710 3.638 -8.300 1.00 0.00 C ATOM 514 C VAL A 34 -4.484 2.372 -8.647 1.00 0.00 C ATOM 515 O VAL A 34 -4.141 1.656 -9.591 1.00 0.00 O ATOM 516 CB VAL A 34 -2.750 3.351 -7.140 1.00 0.00 C ATOM 517 CG1 VAL A 34 -1.909 2.110 -7.462 1.00 0.00 C ATOM 518 CG2 VAL A 34 -1.824 4.554 -6.936 1.00 0.00 C ATOM 0 H VAL A 34 -4.555 5.022 -6.969 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.139 3.951 -9.174 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.324 3.173 -6.231 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.227 1.908 -6.636 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.566 1.253 -7.608 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.335 2.286 -8.372 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.141 4.351 -6.111 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.252 4.731 -7.847 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.420 5.437 -6.705 1.00 0.00 H new ATOM 528 N MET A 35 -5.523 2.091 -7.868 1.00 0.00 N ATOM 529 CA MET A 35 -6.327 0.892 -8.090 1.00 0.00 C ATOM 530 C MET A 35 -6.991 0.936 -9.463 1.00 0.00 C ATOM 531 O MET A 35 -7.032 -0.072 -10.170 1.00 0.00 O ATOM 532 CB MET A 35 -7.402 0.782 -7.004 1.00 0.00 C ATOM 533 CG MET A 35 -6.766 0.303 -5.697 1.00 0.00 C ATOM 534 SD MET A 35 -6.296 -1.437 -5.853 1.00 0.00 S ATOM 535 CE MET A 35 -6.058 -1.765 -4.090 1.00 0.00 C ATOM 0 H MET A 35 -5.827 2.669 -7.085 1.00 0.00 H new ATOM 0 HA MET A 35 -5.671 0.022 -8.046 1.00 0.00 H new ATOM 0 HB2 MET A 35 -7.881 1.749 -6.854 1.00 0.00 H new ATOM 0 HB3 MET A 35 -8.180 0.086 -7.318 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.889 0.908 -5.464 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.467 0.428 -4.872 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.758 -2.804 -3.950 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.282 -1.107 -3.699 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.991 -1.582 -3.557 1.00 0.00 H new ATOM 545 N ILE A 36 -7.493 2.107 -9.835 1.00 0.00 N ATOM 546 CA ILE A 36 -8.139 2.273 -11.133 1.00 0.00 C ATOM 547 C ILE A 36 -7.113 2.149 -12.258 1.00 0.00 C ATOM 548 O ILE A 36 -7.364 1.497 -13.271 1.00 0.00 O ATOM 549 CB ILE A 36 -8.824 3.637 -11.207 1.00 0.00 C ATOM 550 CG1 ILE A 36 -9.886 3.728 -10.103 1.00 0.00 C ATOM 551 CG2 ILE A 36 -9.493 3.801 -12.575 1.00 0.00 C ATOM 552 CD1 ILE A 36 -10.931 2.621 -10.292 1.00 0.00 C ATOM 0 H ILE A 36 -7.466 2.950 -9.262 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.887 1.489 -11.251 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.084 4.426 -11.071 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.415 3.633 -9.125 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.369 4.705 -10.130 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -9.981 4.774 -12.627 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.739 3.731 -13.359 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.235 3.015 -12.714 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.682 2.691 -9.505 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -11.412 2.736 -11.263 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.443 1.648 -10.242 1.00 0.00 H new ATOM 564 N ASN A 37 -5.964 2.787 -12.073 1.00 0.00 N ATOM 565 CA ASN A 37 -4.904 2.749 -13.076 1.00 0.00 C ATOM 566 C ASN A 37 -4.473 1.309 -13.331 1.00 0.00 C ATOM 567 O ASN A 37 -4.063 0.959 -14.438 1.00 0.00 O ATOM 568 CB ASN A 37 -3.706 3.571 -12.607 1.00 0.00 C ATOM 569 CG ASN A 37 -2.582 3.485 -13.634 1.00 0.00 C ATOM 570 OD1 ASN A 37 -2.842 3.384 -14.833 1.00 0.00 O ATOM 571 ND2 ASN A 37 -1.340 3.518 -13.234 1.00 0.00 N ATOM 0 H ASN A 37 -5.742 3.335 -11.242 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.287 3.175 -14.003 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.001 4.611 -12.464 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.357 3.203 -11.642 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.583 3.460 -13.915 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.126 3.602 -12.240 1.00 0.00 H new ATOM 578 N LEU A 38 -4.565 0.476 -12.298 1.00 0.00 N ATOM 579 CA LEU A 38 -4.182 -0.926 -12.422 1.00 0.00 C ATOM 580 C LEU A 38 -5.301 -1.735 -13.067 1.00 0.00 C ATOM 581 O LEU A 38 -5.215 -2.959 -13.172 1.00 0.00 O ATOM 582 CB LEU A 38 -3.865 -1.502 -11.041 1.00 0.00 C ATOM 583 CG LEU A 38 -2.575 -0.874 -10.508 1.00 0.00 C ATOM 584 CD1 LEU A 38 -2.402 -1.238 -9.031 1.00 0.00 C ATOM 585 CD2 LEU A 38 -1.377 -1.406 -11.308 1.00 0.00 C ATOM 0 H LEU A 38 -4.899 0.745 -11.373 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.297 -0.986 -13.055 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.689 -1.304 -10.355 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.756 -2.585 -11.103 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.630 0.210 -10.612 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.483 -0.791 -8.651 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.251 -0.861 -8.461 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.348 -2.322 -8.927 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.458 -0.959 -10.928 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.323 -2.490 -11.204 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.498 -1.148 -12.360 1.00 0.00 H new ATOM 597 N GLY A 39 -6.351 -1.044 -13.499 1.00 0.00 N ATOM 598 CA GLY A 39 -7.483 -1.709 -14.133 1.00 0.00 C ATOM 599 C GLY A 39 -8.340 -2.422 -13.101 1.00 0.00 C ATOM 600 O GLY A 39 -9.024 -3.399 -13.412 1.00 0.00 O ATOM 0 H GLY A 39 -6.441 -0.031 -13.422 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.086 -0.977 -14.669 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.122 -2.426 -14.870 1.00 0.00 H new ATOM 604 N GLU A 40 -8.293 -1.940 -11.859 1.00 0.00 N ATOM 605 CA GLU A 40 -9.068 -2.548 -10.780 1.00 0.00 C ATOM 606 C GLU A 40 -10.009 -1.530 -10.162 1.00 0.00 C ATOM 607 O GLU A 40 -9.644 -0.369 -9.968 1.00 0.00 O ATOM 608 CB GLU A 40 -8.124 -3.092 -9.707 1.00 0.00 C ATOM 609 CG GLU A 40 -8.899 -4.021 -8.770 1.00 0.00 C ATOM 610 CD GLU A 40 -9.265 -5.310 -9.500 1.00 0.00 C ATOM 611 OE1 GLU A 40 -8.635 -5.597 -10.506 1.00 0.00 O ATOM 612 OE2 GLU A 40 -10.170 -5.989 -9.045 1.00 0.00 O ATOM 0 H GLU A 40 -7.731 -1.137 -11.577 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.658 -3.366 -11.194 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.300 -3.632 -10.173 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.687 -2.269 -9.141 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.297 -4.250 -7.891 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.803 -3.524 -8.417 1.00 0.00 H new ATOM 619 N LYS A 41 -11.226 -1.966 -9.847 1.00 0.00 N ATOM 620 CA LYS A 41 -12.216 -1.076 -9.246 1.00 0.00 C ATOM 621 C LYS A 41 -12.766 -1.683 -7.964 1.00 0.00 C ATOM 622 O LYS A 41 -13.511 -2.664 -7.995 1.00 0.00 O ATOM 623 CB LYS A 41 -13.367 -0.838 -10.227 1.00 0.00 C ATOM 624 CG LYS A 41 -14.334 0.194 -9.642 1.00 0.00 C ATOM 625 CD LYS A 41 -15.498 0.410 -10.611 1.00 0.00 C ATOM 626 CE LYS A 41 -16.444 1.469 -10.042 1.00 0.00 C ATOM 627 NZ LYS A 41 -16.974 1.011 -8.727 1.00 0.00 N ATOM 0 H LYS A 41 -11.549 -2.922 -9.996 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.732 -0.128 -9.013 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -12.977 -0.486 -11.182 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.892 -1.773 -10.422 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -14.709 -0.149 -8.678 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -13.814 1.136 -9.466 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -15.122 0.728 -11.583 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -16.034 -0.526 -10.767 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -15.917 2.416 -9.923 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -17.266 1.647 -10.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -17.844 1.535 -8.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -17.185 -0.006 -8.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -16.264 1.184 -7.987 1.00 0.00 H new ATOM 641 N LEU A 42 -12.407 -1.088 -6.830 1.00 0.00 N ATOM 642 CA LEU A 42 -12.873 -1.572 -5.531 1.00 0.00 C ATOM 643 C LEU A 42 -13.791 -0.551 -4.879 1.00 0.00 C ATOM 644 O LEU A 42 -13.813 0.616 -5.269 1.00 0.00 O ATOM 645 CB LEU A 42 -11.679 -1.848 -4.616 1.00 0.00 C ATOM 646 CG LEU A 42 -10.648 -2.715 -5.358 1.00 0.00 C ATOM 647 CD1 LEU A 42 -9.578 -1.813 -5.983 1.00 0.00 C ATOM 648 CD2 LEU A 42 -9.984 -3.681 -4.372 1.00 0.00 C ATOM 0 H LEU A 42 -11.797 -0.272 -6.782 1.00 0.00 H new ATOM 0 HA LEU A 42 -13.430 -2.496 -5.687 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -11.222 -0.909 -4.305 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -12.012 -2.356 -3.711 1.00 0.00 H new ATOM 0 HG LEU A 42 -11.151 -3.283 -6.141 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.847 -2.427 -6.509 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -10.047 -1.125 -6.686 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.078 -1.245 -5.199 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.254 -4.295 -4.900 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.482 -3.113 -3.588 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -10.743 -4.324 -3.925 1.00 0.00 H new ATOM 660 N THR A 43 -14.550 -0.997 -3.884 1.00 0.00 N ATOM 661 CA THR A 43 -15.466 -0.106 -3.186 1.00 0.00 C ATOM 662 C THR A 43 -14.707 0.798 -2.218 1.00 0.00 C ATOM 663 O THR A 43 -13.688 0.403 -1.657 1.00 0.00 O ATOM 664 CB THR A 43 -16.502 -0.935 -2.411 1.00 0.00 C ATOM 665 OG1 THR A 43 -15.881 -2.101 -1.890 1.00 0.00 O ATOM 666 CG2 THR A 43 -17.647 -1.337 -3.342 1.00 0.00 C ATOM 0 H THR A 43 -14.549 -1.959 -3.546 1.00 0.00 H new ATOM 0 HA THR A 43 -15.971 0.519 -3.922 1.00 0.00 H new ATOM 0 HB THR A 43 -16.901 -0.337 -1.591 1.00 0.00 H new ATOM 0 HG1 THR A 43 -16.541 -2.629 -1.394 1.00 0.00 H new ATOM 0 HG21 THR A 43 -18.378 -1.925 -2.787 1.00 0.00 H new ATOM 0 HG22 THR A 43 -18.126 -0.441 -3.737 1.00 0.00 H new ATOM 0 HG23 THR A 43 -17.254 -1.932 -4.166 1.00 0.00 H new ATOM 674 N ASP A 44 -15.226 2.005 -2.019 1.00 0.00 N ATOM 675 CA ASP A 44 -14.590 2.956 -1.115 1.00 0.00 C ATOM 676 C ASP A 44 -14.313 2.298 0.233 1.00 0.00 C ATOM 677 O ASP A 44 -13.340 2.635 0.914 1.00 0.00 O ATOM 678 CB ASP A 44 -15.503 4.168 -0.912 1.00 0.00 C ATOM 679 CG ASP A 44 -15.939 4.724 -2.262 1.00 0.00 C ATOM 680 OD1 ASP A 44 -15.150 4.654 -3.190 1.00 0.00 O ATOM 681 OD2 ASP A 44 -17.054 5.211 -2.349 1.00 0.00 O ATOM 0 H ASP A 44 -16.077 2.346 -2.467 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.646 3.280 -1.554 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -16.378 3.881 -0.328 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -14.979 4.937 -0.345 1.00 0.00 H new ATOM 686 N GLU A 45 -15.170 1.353 0.615 1.00 0.00 N ATOM 687 CA GLU A 45 -15.001 0.653 1.885 1.00 0.00 C ATOM 688 C GLU A 45 -13.665 -0.081 1.917 1.00 0.00 C ATOM 689 O GLU A 45 -12.980 -0.096 2.939 1.00 0.00 O ATOM 690 CB GLU A 45 -16.141 -0.349 2.082 1.00 0.00 C ATOM 691 CG GLU A 45 -17.442 0.404 2.361 1.00 0.00 C ATOM 692 CD GLU A 45 -17.951 1.060 1.081 1.00 0.00 C ATOM 693 OE1 GLU A 45 -18.297 0.335 0.165 1.00 0.00 O ATOM 694 OE2 GLU A 45 -17.984 2.278 1.038 1.00 0.00 O ATOM 0 H GLU A 45 -15.980 1.057 0.070 1.00 0.00 H new ATOM 0 HA GLU A 45 -15.018 1.387 2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -16.251 -0.969 1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.911 -1.018 2.911 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -18.193 -0.283 2.750 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -17.276 1.162 3.127 1.00 0.00 H new ATOM 701 N GLU A 46 -13.296 -0.681 0.790 1.00 0.00 N ATOM 702 CA GLU A 46 -12.034 -1.411 0.702 1.00 0.00 C ATOM 703 C GLU A 46 -10.859 -0.472 0.965 1.00 0.00 C ATOM 704 O GLU A 46 -9.907 -0.833 1.664 1.00 0.00 O ATOM 705 CB GLU A 46 -11.892 -2.036 -0.686 1.00 0.00 C ATOM 706 CG GLU A 46 -12.973 -3.099 -0.883 1.00 0.00 C ATOM 707 CD GLU A 46 -12.750 -4.256 0.086 1.00 0.00 C ATOM 708 OE1 GLU A 46 -11.638 -4.388 0.572 1.00 0.00 O ATOM 709 OE2 GLU A 46 -13.693 -4.988 0.332 1.00 0.00 O ATOM 0 H GLU A 46 -13.846 -0.677 -0.069 1.00 0.00 H new ATOM 0 HA GLU A 46 -12.032 -2.199 1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -11.980 -1.267 -1.453 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -10.904 -2.483 -0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -13.958 -2.662 -0.720 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -12.952 -3.465 -1.910 1.00 0.00 H new ATOM 716 N VAL A 47 -10.933 0.732 0.406 1.00 0.00 N ATOM 717 CA VAL A 47 -9.869 1.714 0.590 1.00 0.00 C ATOM 718 C VAL A 47 -9.751 2.098 2.065 1.00 0.00 C ATOM 719 O VAL A 47 -8.651 2.144 2.617 1.00 0.00 O ATOM 720 CB VAL A 47 -10.159 2.961 -0.245 1.00 0.00 C ATOM 721 CG1 VAL A 47 -9.143 4.055 0.096 1.00 0.00 C ATOM 722 CG2 VAL A 47 -10.052 2.612 -1.730 1.00 0.00 C ATOM 0 H VAL A 47 -11.711 1.050 -0.173 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.927 1.273 0.263 1.00 0.00 H new ATOM 0 HB VAL A 47 -11.164 3.320 -0.025 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.351 4.943 -0.500 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.217 4.303 1.155 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.137 3.698 -0.124 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.258 3.500 -2.328 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.046 2.253 -1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -10.775 1.834 -1.974 1.00 0.00 H new ATOM 732 N GLU A 48 -10.891 2.374 2.693 1.00 0.00 N ATOM 733 CA GLU A 48 -10.900 2.752 4.104 1.00 0.00 C ATOM 734 C GLU A 48 -10.350 1.614 4.959 1.00 0.00 C ATOM 735 O GLU A 48 -9.492 1.827 5.816 1.00 0.00 O ATOM 736 CB GLU A 48 -12.329 3.076 4.543 1.00 0.00 C ATOM 737 CG GLU A 48 -12.820 4.320 3.803 1.00 0.00 C ATOM 738 CD GLU A 48 -12.021 5.542 4.245 1.00 0.00 C ATOM 739 OE1 GLU A 48 -11.446 5.490 5.319 1.00 0.00 O ATOM 740 OE2 GLU A 48 -11.994 6.508 3.502 1.00 0.00 O ATOM 0 H GLU A 48 -11.811 2.344 2.254 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.270 3.632 4.236 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.986 2.232 4.333 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.361 3.244 5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.716 4.178 2.727 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.880 4.477 4.003 1.00 0.00 H new ATOM 747 N GLN A 49 -10.844 0.402 4.718 1.00 0.00 N ATOM 748 CA GLN A 49 -10.389 -0.761 5.472 1.00 0.00 C ATOM 749 C GLN A 49 -8.874 -0.886 5.392 1.00 0.00 C ATOM 750 O GLN A 49 -8.213 -1.251 6.362 1.00 0.00 O ATOM 751 CB GLN A 49 -11.039 -2.029 4.912 1.00 0.00 C ATOM 752 CG GLN A 49 -12.520 -2.059 5.297 1.00 0.00 C ATOM 753 CD GLN A 49 -12.664 -2.296 6.796 1.00 0.00 C ATOM 754 OE1 GLN A 49 -12.054 -3.215 7.340 1.00 0.00 O ATOM 755 NE2 GLN A 49 -13.441 -1.518 7.499 1.00 0.00 N ATOM 0 H GLN A 49 -11.553 0.201 4.013 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.678 -0.635 6.515 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.934 -2.055 3.827 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.533 -2.912 5.302 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.995 -1.117 5.022 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.032 -2.847 4.745 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -13.946 -0.757 7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -13.544 -1.671 8.502 1.00 0.00 H new ATOM 764 N MET A 50 -8.316 -0.583 4.224 1.00 0.00 N ATOM 765 CA MET A 50 -6.877 -0.659 4.042 1.00 0.00 C ATOM 766 C MET A 50 -6.167 0.446 4.820 1.00 0.00 C ATOM 767 O MET A 50 -5.134 0.214 5.447 1.00 0.00 O ATOM 768 CB MET A 50 -6.537 -0.521 2.550 1.00 0.00 C ATOM 769 CG MET A 50 -6.886 -1.823 1.827 1.00 0.00 C ATOM 770 SD MET A 50 -6.767 -1.572 0.038 1.00 0.00 S ATOM 771 CE MET A 50 -4.996 -1.890 -0.127 1.00 0.00 C ATOM 0 H MET A 50 -8.836 -0.285 3.398 1.00 0.00 H new ATOM 0 HA MET A 50 -6.538 -1.625 4.417 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.092 0.310 2.115 1.00 0.00 H new ATOM 0 HB3 MET A 50 -5.478 -0.296 2.426 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.208 -2.618 2.139 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.894 -2.141 2.094 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.796 -2.341 -1.099 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.448 -0.951 -0.043 1.00 0.00 H new ATOM 0 HE3 MET A 50 -4.673 -2.570 0.661 1.00 0.00 H new ATOM 781 N ILE A 51 -6.727 1.653 4.766 1.00 0.00 N ATOM 782 CA ILE A 51 -6.135 2.781 5.467 1.00 0.00 C ATOM 783 C ILE A 51 -6.181 2.592 6.975 1.00 0.00 C ATOM 784 O ILE A 51 -5.197 2.829 7.665 1.00 0.00 O ATOM 785 CB ILE A 51 -6.873 4.073 5.086 1.00 0.00 C ATOM 786 CG1 ILE A 51 -6.594 4.414 3.619 1.00 0.00 C ATOM 787 CG2 ILE A 51 -6.392 5.225 5.974 1.00 0.00 C ATOM 788 CD1 ILE A 51 -7.521 5.545 3.170 1.00 0.00 C ATOM 0 H ILE A 51 -7.580 1.870 4.250 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.089 2.848 5.169 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.944 3.927 5.229 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.553 4.713 3.496 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.749 3.534 2.995 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -6.918 6.140 5.700 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.595 4.988 7.018 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -5.320 5.368 5.836 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -7.321 5.786 2.126 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -8.559 5.229 3.277 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.345 6.426 3.786 1.00 0.00 H new ATOM 800 N LYS A 52 -7.337 2.168 7.470 1.00 0.00 N ATOM 801 CA LYS A 52 -7.508 1.963 8.905 1.00 0.00 C ATOM 802 C LYS A 52 -6.535 0.899 9.405 1.00 0.00 C ATOM 803 O LYS A 52 -5.930 1.042 10.457 1.00 0.00 O ATOM 804 CB LYS A 52 -8.962 1.569 9.205 1.00 0.00 C ATOM 805 CG LYS A 52 -9.089 0.044 9.260 1.00 0.00 C ATOM 806 CD LYS A 52 -10.531 -0.349 9.492 1.00 0.00 C ATOM 807 CE LYS A 52 -10.630 -1.871 9.605 1.00 0.00 C ATOM 808 NZ LYS A 52 -12.033 -2.252 9.934 1.00 0.00 N ATOM 0 H LYS A 52 -8.162 1.961 6.908 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.289 2.892 9.431 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.277 2.003 10.154 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.622 1.970 8.436 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -8.730 -0.392 8.328 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.463 -0.352 10.059 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -10.905 0.120 10.402 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -11.153 0.007 8.671 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.325 -2.337 8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.952 -2.234 10.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -12.062 -2.688 10.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -12.634 -1.403 9.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -12.383 -2.930 9.228 1.00 0.00 H new ATOM 822 N GLU A 53 -6.451 -0.202 8.655 1.00 0.00 N ATOM 823 CA GLU A 53 -5.582 -1.299 9.039 1.00 0.00 C ATOM 824 C GLU A 53 -4.137 -0.815 9.105 1.00 0.00 C ATOM 825 O GLU A 53 -3.444 -1.038 10.098 1.00 0.00 O ATOM 826 CB GLU A 53 -5.689 -2.431 8.010 1.00 0.00 C ATOM 827 CG GLU A 53 -6.995 -3.196 8.222 1.00 0.00 C ATOM 828 CD GLU A 53 -6.923 -3.995 9.521 1.00 0.00 C ATOM 829 OE1 GLU A 53 -6.004 -4.787 9.653 1.00 0.00 O ATOM 830 OE2 GLU A 53 -7.787 -3.806 10.361 1.00 0.00 O ATOM 0 H GLU A 53 -6.970 -0.350 7.790 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.888 -1.667 10.018 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.655 -2.022 7.000 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.840 -3.107 8.109 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.833 -2.500 8.259 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.175 -3.867 7.382 1.00 0.00 H new ATOM 837 N ALA A 54 -3.688 -0.152 8.045 1.00 0.00 N ATOM 838 CA ALA A 54 -2.323 0.356 8.002 1.00 0.00 C ATOM 839 C ALA A 54 -2.130 1.493 9.001 1.00 0.00 C ATOM 840 O ALA A 54 -1.124 1.549 9.705 1.00 0.00 O ATOM 841 CB ALA A 54 -1.999 0.861 6.590 1.00 0.00 C ATOM 0 H ALA A 54 -4.243 0.045 7.212 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.650 -0.459 8.267 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -0.977 1.239 6.565 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.100 0.042 5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.689 1.661 6.323 1.00 0.00 H new ATOM 847 N ASP A 55 -3.103 2.393 9.051 1.00 0.00 N ATOM 848 CA ASP A 55 -3.029 3.526 9.961 1.00 0.00 C ATOM 849 C ASP A 55 -3.332 3.100 11.387 1.00 0.00 C ATOM 850 O ASP A 55 -4.364 2.487 11.658 1.00 0.00 O ATOM 851 CB ASP A 55 -4.029 4.607 9.534 1.00 0.00 C ATOM 852 CG ASP A 55 -3.677 5.121 8.141 1.00 0.00 C ATOM 853 OD1 ASP A 55 -3.276 4.314 7.319 1.00 0.00 O ATOM 854 OD2 ASP A 55 -3.819 6.311 7.918 1.00 0.00 O ATOM 0 H ASP A 55 -3.946 2.361 8.477 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.015 3.924 9.922 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.040 4.200 9.536 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.015 5.430 10.249 1.00 0.00 H new ATOM 859 N LEU A 56 -2.428 3.423 12.304 1.00 0.00 N ATOM 860 CA LEU A 56 -2.615 3.064 13.709 1.00 0.00 C ATOM 861 C LEU A 56 -3.092 4.278 14.499 1.00 0.00 C ATOM 862 O LEU A 56 -3.366 4.186 15.697 1.00 0.00 O ATOM 863 CB LEU A 56 -1.298 2.563 14.304 1.00 0.00 C ATOM 864 CG LEU A 56 -0.174 3.568 14.004 1.00 0.00 C ATOM 865 CD1 LEU A 56 0.812 3.600 15.174 1.00 0.00 C ATOM 866 CD2 LEU A 56 0.563 3.145 12.728 1.00 0.00 C ATOM 0 H LEU A 56 -1.565 3.928 12.105 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.363 2.274 13.769 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.402 2.431 15.381 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.047 1.588 13.886 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.604 4.560 13.865 1.00 0.00 H new ATOM 0 HD11 LEU A 56 1.608 4.313 14.960 1.00 0.00 H new ATOM 0 HD12 LEU A 56 0.290 3.902 16.082 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.242 2.608 15.315 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.360 3.857 12.515 1.00 0.00 H new ATOM 0 HD22 LEU A 56 0.991 2.152 12.867 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.138 3.124 11.893 1.00 0.00 H new ATOM 878 N ASP A 57 -3.188 5.425 13.824 1.00 0.00 N ATOM 879 CA ASP A 57 -3.636 6.655 14.477 1.00 0.00 C ATOM 880 C ASP A 57 -4.869 7.214 13.775 1.00 0.00 C ATOM 881 O ASP A 57 -5.376 8.274 14.144 1.00 0.00 O ATOM 882 CB ASP A 57 -2.516 7.696 14.448 1.00 0.00 C ATOM 883 CG ASP A 57 -2.016 7.889 13.020 1.00 0.00 C ATOM 884 OD1 ASP A 57 -2.424 7.124 12.155 1.00 0.00 O ATOM 885 OD2 ASP A 57 -1.230 8.798 12.808 1.00 0.00 O ATOM 0 H ASP A 57 -2.964 5.527 12.834 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.893 6.424 15.511 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.880 8.644 14.845 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.695 7.376 15.089 1.00 0.00 H new ATOM 890 N GLY A 58 -5.345 6.496 12.762 1.00 0.00 N ATOM 891 CA GLY A 58 -6.521 6.934 12.015 1.00 0.00 C ATOM 892 C GLY A 58 -6.441 8.423 11.703 1.00 0.00 C ATOM 893 O GLY A 58 -7.362 9.183 12.009 1.00 0.00 O ATOM 0 H GLY A 58 -4.940 5.617 12.441 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.600 6.367 11.087 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.422 6.727 12.592 1.00 0.00 H new ATOM 897 N ASP A 59 -5.330 8.841 11.098 1.00 0.00 N ATOM 898 CA ASP A 59 -5.142 10.247 10.759 1.00 0.00 C ATOM 899 C ASP A 59 -5.806 10.571 9.432 1.00 0.00 C ATOM 900 O ASP A 59 -5.935 11.737 9.053 1.00 0.00 O ATOM 901 CB ASP A 59 -3.648 10.567 10.674 1.00 0.00 C ATOM 902 CG ASP A 59 -2.971 9.627 9.682 1.00 0.00 C ATOM 903 OD1 ASP A 59 -3.635 8.723 9.203 1.00 0.00 O ATOM 904 OD2 ASP A 59 -1.796 9.824 9.417 1.00 0.00 O ATOM 0 H ASP A 59 -4.555 8.232 10.836 1.00 0.00 H new ATOM 0 HA ASP A 59 -5.601 10.854 11.539 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.506 11.602 10.363 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.189 10.464 11.657 1.00 0.00 H new ATOM 909 N GLY A 60 -6.236 9.533 8.717 1.00 0.00 N ATOM 910 CA GLY A 60 -6.896 9.721 7.428 1.00 0.00 C ATOM 911 C GLY A 60 -5.914 9.530 6.283 1.00 0.00 C ATOM 912 O GLY A 60 -6.305 9.490 5.114 1.00 0.00 O ATOM 0 H GLY A 60 -6.140 8.560 9.006 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.718 9.012 7.329 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.329 10.720 7.379 1.00 0.00 H new ATOM 916 N GLN A 61 -4.631 9.408 6.616 1.00 0.00 N ATOM 917 CA GLN A 61 -3.597 9.220 5.601 1.00 0.00 C ATOM 918 C GLN A 61 -2.595 8.171 6.056 1.00 0.00 C ATOM 919 O GLN A 61 -2.348 8.001 7.253 1.00 0.00 O ATOM 920 CB GLN A 61 -2.878 10.541 5.337 1.00 0.00 C ATOM 921 CG GLN A 61 -2.198 11.018 6.620 1.00 0.00 C ATOM 922 CD GLN A 61 -1.597 12.403 6.408 1.00 0.00 C ATOM 923 OE1 GLN A 61 -0.959 12.950 7.307 1.00 0.00 O ATOM 924 NE2 GLN A 61 -1.763 13.008 5.262 1.00 0.00 N ATOM 0 H GLN A 61 -4.284 9.436 7.575 1.00 0.00 H new ATOM 0 HA GLN A 61 -4.070 8.879 4.680 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.138 10.413 4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -3.589 11.291 4.989 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -2.921 11.047 7.435 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.418 10.315 6.911 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -2.292 12.554 4.517 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -1.364 13.934 5.112 1.00 0.00 H new ATOM 933 N VAL A 62 -2.008 7.457 5.093 1.00 0.00 N ATOM 934 CA VAL A 62 -1.036 6.418 5.413 1.00 0.00 C ATOM 935 C VAL A 62 0.379 6.970 5.345 1.00 0.00 C ATOM 936 O VAL A 62 0.767 7.601 4.356 1.00 0.00 O ATOM 937 CB VAL A 62 -1.180 5.256 4.423 1.00 0.00 C ATOM 938 CG1 VAL A 62 -0.537 3.997 5.011 1.00 0.00 C ATOM 939 CG2 VAL A 62 -2.664 4.993 4.152 1.00 0.00 C ATOM 0 H VAL A 62 -2.188 7.580 4.097 1.00 0.00 H new ATOM 0 HA VAL A 62 -1.226 6.064 6.426 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.681 5.515 3.489 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.640 3.172 4.306 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.520 4.183 5.200 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.033 3.738 5.947 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.764 4.167 3.448 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.165 4.737 5.086 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.121 5.888 3.729 1.00 0.00 H new ATOM 949 N ASN A 63 1.150 6.731 6.402 1.00 0.00 N ATOM 950 CA ASN A 63 2.526 7.213 6.458 1.00 0.00 C ATOM 951 C ASN A 63 3.478 6.180 5.863 1.00 0.00 C ATOM 952 O ASN A 63 3.161 4.991 5.802 1.00 0.00 O ATOM 953 CB ASN A 63 2.922 7.494 7.910 1.00 0.00 C ATOM 954 CG ASN A 63 1.952 8.494 8.529 1.00 0.00 C ATOM 955 OD1 ASN A 63 1.491 9.415 7.858 1.00 0.00 O ATOM 956 ND2 ASN A 63 1.607 8.362 9.782 1.00 0.00 N ATOM 0 H ASN A 63 0.848 6.210 7.226 1.00 0.00 H new ATOM 0 HA ASN A 63 2.593 8.133 5.877 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.917 6.567 8.483 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.938 7.888 7.949 1.00 0.00 H new ATOM 0 HD21 ASN A 63 0.955 9.023 10.204 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.990 7.598 10.339 1.00 0.00 H new ATOM 963 N TYR A 64 4.644 6.642 5.422 1.00 0.00 N ATOM 964 CA TYR A 64 5.629 5.746 4.829 1.00 0.00 C ATOM 965 C TYR A 64 5.894 4.560 5.750 1.00 0.00 C ATOM 966 O TYR A 64 5.892 3.410 5.306 1.00 0.00 O ATOM 967 CB TYR A 64 6.942 6.506 4.595 1.00 0.00 C ATOM 968 CG TYR A 64 7.995 5.549 4.085 1.00 0.00 C ATOM 969 CD1 TYR A 64 8.812 4.862 4.991 1.00 0.00 C ATOM 970 CD2 TYR A 64 8.151 5.348 2.709 1.00 0.00 C ATOM 971 CE1 TYR A 64 9.785 3.972 4.521 1.00 0.00 C ATOM 972 CE2 TYR A 64 9.125 4.459 2.240 1.00 0.00 C ATOM 973 CZ TYR A 64 9.943 3.771 3.146 1.00 0.00 C ATOM 974 OH TYR A 64 10.902 2.895 2.681 1.00 0.00 O ATOM 0 H TYR A 64 4.927 7.621 5.463 1.00 0.00 H new ATOM 0 HA TYR A 64 5.238 5.379 3.880 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.786 7.309 3.875 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.276 6.970 5.523 1.00 0.00 H new ATOM 0 HD1 TYR A 64 8.692 5.019 6.053 1.00 0.00 H new ATOM 0 HD2 TYR A 64 7.521 5.878 2.010 1.00 0.00 H new ATOM 0 HE1 TYR A 64 10.414 3.441 5.220 1.00 0.00 H new ATOM 0 HE2 TYR A 64 9.246 4.303 1.178 1.00 0.00 H new ATOM 0 HH TYR A 64 10.877 2.873 1.702 1.00 0.00 H new ATOM 984 N GLU A 65 6.114 4.840 7.029 1.00 0.00 N ATOM 985 CA GLU A 65 6.380 3.781 7.997 1.00 0.00 C ATOM 986 C GLU A 65 5.228 2.778 8.021 1.00 0.00 C ATOM 987 O GLU A 65 5.448 1.566 8.082 1.00 0.00 O ATOM 988 CB GLU A 65 6.549 4.389 9.393 1.00 0.00 C ATOM 989 CG GLU A 65 7.661 5.437 9.359 1.00 0.00 C ATOM 990 CD GLU A 65 7.805 6.090 10.730 1.00 0.00 C ATOM 991 OE1 GLU A 65 7.120 5.660 11.643 1.00 0.00 O ATOM 992 OE2 GLU A 65 8.596 7.013 10.846 1.00 0.00 O ATOM 0 H GLU A 65 6.114 5.783 7.418 1.00 0.00 H new ATOM 0 HA GLU A 65 7.295 3.265 7.705 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.614 4.845 9.719 1.00 0.00 H new ATOM 0 HB3 GLU A 65 6.791 3.609 10.115 1.00 0.00 H new ATOM 0 HG2 GLU A 65 8.602 4.971 9.068 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.435 6.194 8.608 1.00 0.00 H new ATOM 999 N GLU A 66 4.002 3.289 7.960 1.00 0.00 N ATOM 1000 CA GLU A 66 2.821 2.426 7.970 1.00 0.00 C ATOM 1001 C GLU A 66 2.789 1.560 6.714 1.00 0.00 C ATOM 1002 O GLU A 66 2.365 0.406 6.751 1.00 0.00 O ATOM 1003 CB GLU A 66 1.556 3.276 8.050 1.00 0.00 C ATOM 1004 CG GLU A 66 1.472 3.942 9.425 1.00 0.00 C ATOM 1005 CD GLU A 66 0.315 4.933 9.454 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -0.387 5.032 8.460 1.00 0.00 O ATOM 1007 OE2 GLU A 66 0.146 5.586 10.470 1.00 0.00 O ATOM 0 H GLU A 66 3.799 4.287 7.904 1.00 0.00 H new ATOM 0 HA GLU A 66 2.869 1.775 8.843 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.565 4.034 7.267 1.00 0.00 H new ATOM 0 HB3 GLU A 66 0.677 2.654 7.881 1.00 0.00 H new ATOM 0 HG2 GLU A 66 1.333 3.185 10.197 1.00 0.00 H new ATOM 0 HG3 GLU A 66 2.407 4.456 9.647 1.00 0.00 H new ATOM 1014 N PHE A 67 3.234 2.127 5.600 1.00 0.00 N ATOM 1015 CA PHE A 67 3.255 1.393 4.337 1.00 0.00 C ATOM 1016 C PHE A 67 4.237 0.223 4.424 1.00 0.00 C ATOM 1017 O PHE A 67 3.913 -0.902 4.046 1.00 0.00 O ATOM 1018 CB PHE A 67 3.661 2.325 3.197 1.00 0.00 C ATOM 1019 CG PHE A 67 3.627 1.567 1.891 1.00 0.00 C ATOM 1020 CD1 PHE A 67 2.401 1.293 1.274 1.00 0.00 C ATOM 1021 CD2 PHE A 67 4.820 1.140 1.297 1.00 0.00 C ATOM 1022 CE1 PHE A 67 2.368 0.591 0.063 1.00 0.00 C ATOM 1023 CE2 PHE A 67 4.789 0.438 0.086 1.00 0.00 C ATOM 1024 CZ PHE A 67 3.561 0.164 -0.531 1.00 0.00 C ATOM 0 H PHE A 67 3.583 3.084 5.543 1.00 0.00 H new ATOM 0 HA PHE A 67 2.256 1.004 4.141 1.00 0.00 H new ATOM 0 HB2 PHE A 67 2.984 3.178 3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.661 2.720 3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 67 1.480 1.623 1.732 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.766 1.352 1.773 1.00 0.00 H new ATOM 0 HE1 PHE A 67 1.422 0.379 -0.413 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.710 0.108 -0.372 1.00 0.00 H new ATOM 0 HZ PHE A 67 3.535 -0.377 -1.465 1.00 0.00 H new ATOM 1034 N VAL A 68 5.444 0.508 4.907 1.00 0.00 N ATOM 1035 CA VAL A 68 6.468 -0.527 5.020 1.00 0.00 C ATOM 1036 C VAL A 68 5.979 -1.666 5.904 1.00 0.00 C ATOM 1037 O VAL A 68 6.081 -2.846 5.537 1.00 0.00 O ATOM 1038 CB VAL A 68 7.742 0.072 5.621 1.00 0.00 C ATOM 1039 CG1 VAL A 68 8.762 -1.042 5.875 1.00 0.00 C ATOM 1040 CG2 VAL A 68 8.337 1.093 4.650 1.00 0.00 C ATOM 0 H VAL A 68 5.734 1.434 5.222 1.00 0.00 H new ATOM 0 HA VAL A 68 6.679 -0.918 4.025 1.00 0.00 H new ATOM 0 HB VAL A 68 7.499 0.565 6.562 1.00 0.00 H new ATOM 0 HG11 VAL A 68 9.669 -0.614 6.303 1.00 0.00 H new ATOM 0 HG12 VAL A 68 8.341 -1.769 6.569 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.003 -1.536 4.934 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.244 1.518 5.080 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.578 0.601 3.708 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.614 1.888 4.470 1.00 0.00 H new ATOM 1050 N LYS A 69 5.434 -1.318 7.068 1.00 0.00 N ATOM 1051 CA LYS A 69 4.927 -2.332 7.986 1.00 0.00 C ATOM 1052 C LYS A 69 3.850 -3.173 7.302 1.00 0.00 C ATOM 1053 O LYS A 69 3.704 -4.356 7.587 1.00 0.00 O ATOM 1054 CB LYS A 69 4.374 -1.649 9.252 1.00 0.00 C ATOM 1055 CG LYS A 69 2.844 -1.674 9.237 1.00 0.00 C ATOM 1056 CD LYS A 69 2.297 -0.932 10.437 1.00 0.00 C ATOM 1057 CE LYS A 69 0.768 -0.952 10.395 1.00 0.00 C ATOM 1058 NZ LYS A 69 0.274 -2.263 10.903 1.00 0.00 N ATOM 0 H LYS A 69 5.333 -0.356 7.393 1.00 0.00 H new ATOM 0 HA LYS A 69 5.739 -2.999 8.276 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.745 -2.159 10.141 1.00 0.00 H new ATOM 0 HB3 LYS A 69 4.728 -0.619 9.303 1.00 0.00 H new ATOM 0 HG2 LYS A 69 2.475 -1.217 8.319 1.00 0.00 H new ATOM 0 HG3 LYS A 69 2.490 -2.705 9.245 1.00 0.00 H new ATOM 0 HD2 LYS A 69 2.652 -1.395 11.357 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.658 0.096 10.438 1.00 0.00 H new ATOM 0 HE2 LYS A 69 0.366 -0.140 11.001 1.00 0.00 H new ATOM 0 HE3 LYS A 69 0.419 -0.790 9.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -0.551 -2.563 10.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 1.027 -2.975 10.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 0.001 -2.168 11.902 1.00 0.00 H new ATOM 1072 N MET A 70 3.055 -2.522 6.457 1.00 0.00 N ATOM 1073 CA MET A 70 1.970 -3.208 5.772 1.00 0.00 C ATOM 1074 C MET A 70 2.553 -4.236 4.799 1.00 0.00 C ATOM 1075 O MET A 70 2.060 -5.350 4.697 1.00 0.00 O ATOM 1076 CB MET A 70 1.112 -2.197 5.001 1.00 0.00 C ATOM 1077 CG MET A 70 -0.239 -2.030 5.698 1.00 0.00 C ATOM 1078 SD MET A 70 -1.240 -3.518 5.423 1.00 0.00 S ATOM 1079 CE MET A 70 -1.949 -3.626 7.084 1.00 0.00 C ATOM 0 H MET A 70 3.142 -1.531 6.233 1.00 0.00 H new ATOM 0 HA MET A 70 1.345 -3.714 6.508 1.00 0.00 H new ATOM 0 HB2 MET A 70 1.625 -1.237 4.946 1.00 0.00 H new ATOM 0 HB3 MET A 70 0.964 -2.538 3.976 1.00 0.00 H new ATOM 0 HG2 MET A 70 -0.093 -1.868 6.766 1.00 0.00 H new ATOM 0 HG3 MET A 70 -0.756 -1.152 5.310 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.612 -4.489 7.141 1.00 0.00 H new ATOM 0 HE2 MET A 70 -1.148 -3.734 7.815 1.00 0.00 H new ATOM 0 HE3 MET A 70 -2.515 -2.719 7.298 1.00 0.00 H new ATOM 1089 N MET A 71 3.604 -3.843 4.087 1.00 0.00 N ATOM 1090 CA MET A 71 4.241 -4.736 3.131 1.00 0.00 C ATOM 1091 C MET A 71 4.804 -5.962 3.842 1.00 0.00 C ATOM 1092 O MET A 71 4.881 -7.045 3.263 1.00 0.00 O ATOM 1093 CB MET A 71 5.369 -3.998 2.391 1.00 0.00 C ATOM 1094 CG MET A 71 5.036 -3.898 0.899 1.00 0.00 C ATOM 1095 SD MET A 71 3.605 -2.809 0.679 1.00 0.00 S ATOM 1096 CE MET A 71 2.715 -3.838 -0.517 1.00 0.00 C ATOM 0 H MET A 71 4.029 -2.918 4.154 1.00 0.00 H new ATOM 0 HA MET A 71 3.493 -5.062 2.409 1.00 0.00 H new ATOM 0 HB2 MET A 71 5.499 -3.001 2.811 1.00 0.00 H new ATOM 0 HB3 MET A 71 6.312 -4.527 2.527 1.00 0.00 H new ATOM 0 HG2 MET A 71 5.892 -3.509 0.348 1.00 0.00 H new ATOM 0 HG3 MET A 71 4.821 -4.887 0.495 1.00 0.00 H new ATOM 0 HE1 MET A 71 1.783 -3.347 -0.796 1.00 0.00 H new ATOM 0 HE2 MET A 71 3.331 -3.979 -1.405 1.00 0.00 H new ATOM 0 HE3 MET A 71 2.495 -4.808 -0.070 1.00 0.00 H new ATOM 1106 N MET A 72 5.218 -5.774 5.087 1.00 0.00 N ATOM 1107 CA MET A 72 5.780 -6.870 5.867 1.00 0.00 C ATOM 1108 C MET A 72 4.672 -7.647 6.577 1.00 0.00 C ATOM 1109 O MET A 72 4.482 -8.839 6.341 1.00 0.00 O ATOM 1110 CB MET A 72 6.769 -6.331 6.898 1.00 0.00 C ATOM 1111 CG MET A 72 8.014 -5.805 6.180 1.00 0.00 C ATOM 1112 SD MET A 72 9.208 -5.209 7.404 1.00 0.00 S ATOM 1113 CE MET A 72 10.356 -4.433 6.239 1.00 0.00 C ATOM 0 H MET A 72 5.176 -4.880 5.577 1.00 0.00 H new ATOM 0 HA MET A 72 6.302 -7.542 5.185 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.307 -5.533 7.480 1.00 0.00 H new ATOM 0 HB3 MET A 72 7.045 -7.118 7.600 1.00 0.00 H new ATOM 0 HG2 MET A 72 8.460 -6.595 5.576 1.00 0.00 H new ATOM 0 HG3 MET A 72 7.741 -4.999 5.499 1.00 0.00 H new ATOM 0 HE1 MET A 72 11.357 -4.837 6.391 1.00 0.00 H new ATOM 0 HE2 MET A 72 10.033 -4.638 5.218 1.00 0.00 H new ATOM 0 HE3 MET A 72 10.370 -3.356 6.405 1.00 0.00 H new ATOM 1123 N THR A 73 3.957 -6.965 7.463 1.00 0.00 N ATOM 1124 CA THR A 73 2.886 -7.601 8.214 1.00 0.00 C ATOM 1125 C THR A 73 1.987 -8.418 7.294 1.00 0.00 C ATOM 1126 O THR A 73 1.522 -9.494 7.658 1.00 0.00 O ATOM 1127 CB THR A 73 2.044 -6.537 8.930 1.00 0.00 C ATOM 1128 OG1 THR A 73 2.902 -5.627 9.607 1.00 0.00 O ATOM 1129 CG2 THR A 73 1.111 -7.208 9.941 1.00 0.00 C ATOM 0 H THR A 73 4.099 -5.978 7.677 1.00 0.00 H new ATOM 0 HA THR A 73 3.338 -8.269 8.948 1.00 0.00 H new ATOM 0 HB THR A 73 1.448 -5.997 8.194 1.00 0.00 H new ATOM 0 HG1 THR A 73 3.018 -4.820 9.063 1.00 0.00 H new ATOM 0 HG21 THR A 73 0.515 -6.448 10.447 1.00 0.00 H new ATOM 0 HG22 THR A 73 0.449 -7.901 9.421 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.703 -7.753 10.676 1.00 0.00 H new ATOM 1137 N VAL A 74 1.743 -7.898 6.100 1.00 0.00 N ATOM 1138 CA VAL A 74 0.893 -8.583 5.135 1.00 0.00 C ATOM 1139 C VAL A 74 1.571 -9.837 4.606 1.00 0.00 C ATOM 1140 O VAL A 74 0.924 -10.709 4.025 1.00 0.00 O ATOM 1141 CB VAL A 74 0.556 -7.645 3.974 1.00 0.00 C ATOM 1142 CG1 VAL A 74 1.795 -7.442 3.102 1.00 0.00 C ATOM 1143 CG2 VAL A 74 -0.572 -8.252 3.138 1.00 0.00 C ATOM 0 H VAL A 74 2.120 -7.007 5.776 1.00 0.00 H new ATOM 0 HA VAL A 74 -0.027 -8.877 5.640 1.00 0.00 H new ATOM 0 HB VAL A 74 0.234 -6.681 4.368 1.00 0.00 H new ATOM 0 HG11 VAL A 74 1.553 -6.774 2.276 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.594 -7.004 3.701 1.00 0.00 H new ATOM 0 HG13 VAL A 74 2.123 -8.403 2.707 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -0.812 -7.584 2.311 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -0.254 -9.217 2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -1.455 -8.388 3.762 1.00 0.00 H new ATOM 1205 N GLY A 80 -4.993 -7.068 6.067 1.00 0.00 N ATOM 1206 CA GLY A 80 -6.422 -7.101 5.783 1.00 0.00 C ATOM 1207 C GLY A 80 -6.699 -7.837 4.480 1.00 0.00 C ATOM 1208 O GLY A 80 -5.885 -8.636 4.018 1.00 0.00 O ATOM 0 HA2 GLY A 80 -6.948 -7.592 6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -6.808 -6.084 5.720 1.00 0.00 H new ATOM 1212 N ASN A 81 -7.858 -7.569 3.887 1.00 0.00 N ATOM 1213 CA ASN A 81 -8.235 -8.211 2.632 1.00 0.00 C ATOM 1214 C ASN A 81 -7.807 -7.359 1.441 1.00 0.00 C ATOM 1215 O ASN A 81 -7.536 -7.879 0.355 1.00 0.00 O ATOM 1216 CB ASN A 81 -9.749 -8.427 2.590 1.00 0.00 C ATOM 1217 CG ASN A 81 -10.147 -9.528 3.568 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -9.400 -10.485 3.763 1.00 0.00 O ATOM 1219 ND2 ASN A 81 -11.287 -9.448 4.199 1.00 0.00 N ATOM 0 H ASN A 81 -8.550 -6.915 4.253 1.00 0.00 H new ATOM 0 HA ASN A 81 -7.728 -9.174 2.574 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -10.264 -7.500 2.844 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -10.058 -8.697 1.580 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -11.559 -10.180 4.855 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -11.905 -8.653 4.036 1.00 0.00 H new ATOM 1226 N GLY A 82 -7.753 -6.045 1.650 1.00 0.00 N ATOM 1227 CA GLY A 82 -7.360 -5.128 0.583 1.00 0.00 C ATOM 1228 C GLY A 82 -5.866 -5.223 0.300 1.00 0.00 C ATOM 1229 O GLY A 82 -5.450 -5.413 -0.845 1.00 0.00 O ATOM 0 H GLY A 82 -7.974 -5.595 2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -7.920 -5.358 -0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -7.616 -4.107 0.865 1.00 0.00 H new ATOM 1233 N TRP A 83 -5.062 -5.089 1.353 1.00 0.00 N ATOM 1234 CA TRP A 83 -3.612 -5.163 1.207 1.00 0.00 C ATOM 1235 C TRP A 83 -3.210 -6.510 0.609 1.00 0.00 C ATOM 1236 O TRP A 83 -2.346 -6.579 -0.261 1.00 0.00 O ATOM 1237 CB TRP A 83 -2.942 -4.984 2.568 1.00 0.00 C ATOM 1238 CG TRP A 83 -3.195 -3.601 3.072 1.00 0.00 C ATOM 1239 CD1 TRP A 83 -3.984 -3.289 4.126 1.00 0.00 C ATOM 1240 CD2 TRP A 83 -2.681 -2.338 2.558 1.00 0.00 C ATOM 1241 NE1 TRP A 83 -3.982 -1.916 4.295 1.00 0.00 N ATOM 1242 CE2 TRP A 83 -3.195 -1.285 3.353 1.00 0.00 C ATOM 1243 CE3 TRP A 83 -1.826 -2.007 1.491 1.00 0.00 C ATOM 1244 CZ2 TRP A 83 -2.871 0.049 3.098 1.00 0.00 C ATOM 1245 CZ3 TRP A 83 -1.499 -0.665 1.232 1.00 0.00 C ATOM 1246 CH2 TRP A 83 -2.020 0.360 2.034 1.00 0.00 C ATOM 0 H TRP A 83 -5.387 -4.930 2.307 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.286 -4.366 0.538 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.331 -5.717 3.275 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.870 -5.161 2.483 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -4.527 -3.996 4.736 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -4.499 -1.429 5.027 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -1.419 -2.789 0.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.275 0.835 3.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -0.842 -0.422 0.410 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.764 1.389 1.830 1.00 0.00 H new ATOM 1257 N SER A 84 -3.846 -7.577 1.085 1.00 0.00 N ATOM 1258 CA SER A 84 -3.554 -8.918 0.587 1.00 0.00 C ATOM 1259 C SER A 84 -3.928 -9.025 -0.892 1.00 0.00 C ATOM 1260 O SER A 84 -3.226 -9.662 -1.679 1.00 0.00 O ATOM 1261 CB SER A 84 -4.327 -9.957 1.392 1.00 0.00 C ATOM 1262 OG SER A 84 -3.741 -11.236 1.194 1.00 0.00 O ATOM 0 H SER A 84 -4.562 -7.540 1.810 1.00 0.00 H new ATOM 0 HA SER A 84 -2.486 -9.106 0.697 1.00 0.00 H new ATOM 0 HB2 SER A 84 -4.313 -9.698 2.451 1.00 0.00 H new ATOM 0 HB3 SER A 84 -5.372 -9.971 1.081 1.00 0.00 H new ATOM 0 HG SER A 84 -4.235 -11.906 1.712 1.00 0.00 H new ATOM 1268 N ARG A 85 -5.048 -8.402 -1.258 1.00 0.00 N ATOM 1269 CA ARG A 85 -5.507 -8.439 -2.637 1.00 0.00 C ATOM 1270 C ARG A 85 -4.465 -7.814 -3.564 1.00 0.00 C ATOM 1271 O ARG A 85 -4.162 -8.354 -4.630 1.00 0.00 O ATOM 1272 CB ARG A 85 -6.832 -7.681 -2.769 1.00 0.00 C ATOM 1273 CG ARG A 85 -7.446 -7.960 -4.147 1.00 0.00 C ATOM 1274 CD ARG A 85 -8.325 -9.212 -4.075 1.00 0.00 C ATOM 1275 NE ARG A 85 -8.762 -9.599 -5.407 1.00 0.00 N ATOM 1276 CZ ARG A 85 -9.742 -10.477 -5.579 1.00 0.00 C ATOM 1277 NH1 ARG A 85 -10.333 -11.008 -4.542 1.00 0.00 N ATOM 1278 NH2 ARG A 85 -10.114 -10.812 -6.784 1.00 0.00 N ATOM 0 H ARG A 85 -5.645 -7.872 -0.623 1.00 0.00 H new ATOM 0 HA ARG A 85 -5.656 -9.480 -2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -7.520 -7.991 -1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -6.665 -6.611 -2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -8.039 -7.105 -4.472 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -6.657 -8.099 -4.886 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -7.769 -10.029 -3.616 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -9.191 -9.020 -3.442 1.00 0.00 H new ATOM 0 HE ARG A 85 -8.308 -9.189 -6.223 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -10.041 -10.748 -3.600 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -11.086 -11.683 -4.674 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -9.651 -10.399 -7.594 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -10.867 -11.487 -6.916 1.00 0.00 H new ATOM 1292 N LEU A 86 -3.931 -6.671 -3.156 1.00 0.00 N ATOM 1293 CA LEU A 86 -2.922 -5.988 -3.944 1.00 0.00 C ATOM 1294 C LEU A 86 -1.607 -6.773 -3.946 1.00 0.00 C ATOM 1295 O LEU A 86 -0.935 -6.879 -4.967 1.00 0.00 O ATOM 1296 CB LEU A 86 -2.678 -4.585 -3.389 1.00 0.00 C ATOM 1297 CG LEU A 86 -1.596 -3.875 -4.226 1.00 0.00 C ATOM 1298 CD1 LEU A 86 -2.106 -2.504 -4.675 1.00 0.00 C ATOM 1299 CD2 LEU A 86 -0.330 -3.696 -3.379 1.00 0.00 C ATOM 0 H LEU A 86 -4.181 -6.201 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 86 -3.288 -5.914 -4.968 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.603 -4.009 -3.410 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -2.364 -4.645 -2.347 1.00 0.00 H new ATOM 0 HG LEU A 86 -1.366 -4.479 -5.104 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -1.338 -2.006 -5.266 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -3.004 -2.630 -5.279 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -2.340 -1.898 -3.800 1.00 0.00 H new ATOM 0 HD21 LEU A 86 0.436 -3.194 -3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -0.562 -3.094 -2.500 1.00 0.00 H new ATOM 0 HD23 LEU A 86 0.038 -4.672 -3.063 1.00 0.00 H new ATOM 1311 N ARG A 87 -1.255 -7.317 -2.790 1.00 0.00 N ATOM 1312 CA ARG A 87 -0.033 -8.097 -2.663 1.00 0.00 C ATOM 1313 C ARG A 87 -0.158 -9.424 -3.398 1.00 0.00 C ATOM 1314 O ARG A 87 0.844 -10.093 -3.661 1.00 0.00 O ATOM 1315 CB ARG A 87 0.285 -8.340 -1.177 1.00 0.00 C ATOM 1316 CG ARG A 87 1.489 -7.484 -0.758 1.00 0.00 C ATOM 1317 CD ARG A 87 2.779 -8.155 -1.255 1.00 0.00 C ATOM 1318 NE ARG A 87 3.803 -7.151 -1.505 1.00 0.00 N ATOM 1319 CZ ARG A 87 5.013 -7.496 -1.931 1.00 0.00 C ATOM 1320 NH1 ARG A 87 5.301 -8.753 -2.131 1.00 0.00 N ATOM 1321 NH2 ARG A 87 5.912 -6.577 -2.153 1.00 0.00 N ATOM 0 H ARG A 87 -1.796 -7.233 -1.930 1.00 0.00 H new ATOM 0 HA ARG A 87 0.783 -7.533 -3.114 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -0.581 -8.091 -0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 87 0.501 -9.395 -1.009 1.00 0.00 H new ATOM 0 HG2 ARG A 87 1.401 -6.481 -1.176 1.00 0.00 H new ATOM 0 HG3 ARG A 87 1.515 -7.376 0.326 1.00 0.00 H new ATOM 0 HD2 ARG A 87 3.134 -8.871 -0.514 1.00 0.00 H new ATOM 0 HD3 ARG A 87 2.578 -8.715 -2.168 1.00 0.00 H new ATOM 0 HE ARG A 87 3.588 -6.166 -1.350 1.00 0.00 H new ATOM 0 HH11 ARG A 87 4.597 -9.471 -1.960 1.00 0.00 H new ATOM 0 HH12 ARG A 87 6.230 -9.018 -2.458 1.00 0.00 H new ATOM 0 HH21 ARG A 87 5.686 -5.594 -1.999 1.00 0.00 H new ATOM 0 HH22 ARG A 87 6.841 -6.841 -2.480 1.00 0.00 H new ATOM 1335 N ARG A 88 -1.389 -9.813 -3.696 1.00 0.00 N ATOM 1336 CA ARG A 88 -1.630 -11.065 -4.388 1.00 0.00 C ATOM 1337 C ARG A 88 -1.498 -10.888 -5.898 1.00 0.00 C ATOM 1338 O ARG A 88 -0.857 -11.692 -6.574 1.00 0.00 O ATOM 1339 CB ARG A 88 -3.036 -11.581 -4.059 1.00 0.00 C ATOM 1340 CG ARG A 88 -3.253 -12.944 -4.721 1.00 0.00 C ATOM 1341 CD ARG A 88 -4.638 -13.477 -4.353 1.00 0.00 C ATOM 1342 NE ARG A 88 -4.819 -14.821 -4.894 1.00 0.00 N ATOM 1343 CZ ARG A 88 -4.404 -15.893 -4.226 1.00 0.00 C ATOM 1344 NH1 ARG A 88 -3.818 -15.752 -3.068 1.00 0.00 N ATOM 1345 NH2 ARG A 88 -4.580 -17.083 -4.729 1.00 0.00 N ATOM 0 H ARG A 88 -2.230 -9.282 -3.470 1.00 0.00 H new ATOM 0 HA ARG A 88 -0.884 -11.786 -4.054 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -3.159 -11.667 -2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -3.786 -10.872 -4.410 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -3.163 -12.853 -5.803 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -2.484 -13.645 -4.395 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -4.753 -13.494 -3.269 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -5.408 -12.812 -4.745 1.00 0.00 H new ATOM 0 HE ARG A 88 -5.272 -14.940 -5.800 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -3.679 -14.820 -2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -3.499 -16.574 -2.554 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -5.036 -17.191 -5.635 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -4.262 -17.905 -4.217 1.00 0.00 H new