USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 301 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 28 GLN : amide:sc= -0.69 K(o=-1.1,f=0) USER MOD Set 1.2: A 31 MET CE :methyl 178:sc= -0.452 (180deg=-0.315) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -2.13! K(o=-2.1!,f=-0.74) USER MOD Single : A 17 THR OG1 : rot -27:sc= 0.125 USER MOD Single : A 19 MET CE :methyl -148:sc= -3.69! (180deg=-6.16!) USER MOD Single : A 22 SER OG : rot -172:sc= -2.29 USER MOD Single : A 23 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00897) USER MOD Single : A 26 SER OG : rot 180:sc= -0.86 USER MOD Single : A 33 ASN : amide:sc= -2.96! C(o=-3!,f=-3!) USER MOD Single : A 35 ASN : amide:sc= -1.5 K(o=-1.5,f=-0.43) USER MOD Single : A 36 ASN : amide:sc= -3.24! C(o=-3.2!,f=-5.1!) USER MOD Single : A 42 ASN : amide:sc= -8.38! K(o=-8.4!,f=-2.6) USER MOD Single : A 46 THR OG1 : rot -72:sc=-0.00276 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.583 3.735 6.079 1.00 0.00 N ATOM 67 CA VAL A 8 10.883 3.453 4.831 1.00 0.00 C ATOM 68 C VAL A 8 11.716 3.876 3.626 1.00 0.00 C ATOM 69 O VAL A 8 12.550 4.777 3.721 1.00 0.00 O ATOM 70 CB VAL A 8 9.521 4.170 4.776 1.00 0.00 C ATOM 71 CG1 VAL A 8 9.697 5.667 4.976 1.00 0.00 C ATOM 72 CG2 VAL A 8 8.819 3.879 3.459 1.00 0.00 C ATOM 0 HA VAL A 8 10.720 2.376 4.797 1.00 0.00 H new ATOM 0 HB VAL A 8 8.897 3.791 5.585 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.724 6.157 4.934 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.155 5.853 5.947 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.338 6.066 4.190 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.858 4.393 3.437 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.437 4.229 2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.658 2.805 3.362 1.00 0.00 H new ATOM 82 N ASP A 9 11.485 3.220 2.494 1.00 0.00 N ATOM 83 CA ASP A 9 12.214 3.529 1.269 1.00 0.00 C ATOM 84 C ASP A 9 11.395 4.449 0.368 1.00 0.00 C ATOM 85 O ASP A 9 10.567 3.987 -0.416 1.00 0.00 O ATOM 86 CB ASP A 9 12.565 2.242 0.521 1.00 0.00 C ATOM 87 CG ASP A 9 13.291 2.510 -0.783 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.190 3.376 -0.794 1.00 0.00 O ATOM 89 OD2 ASP A 9 12.958 1.855 -1.792 1.00 0.00 O ATOM 0 H ASP A 9 10.799 2.471 2.399 1.00 0.00 H new ATOM 0 HA ASP A 9 13.135 4.043 1.543 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.188 1.613 1.158 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.652 1.683 0.317 1.00 0.00 H new ATOM 94 N GLU A 10 11.633 5.751 0.487 1.00 0.00 N ATOM 95 CA GLU A 10 10.916 6.734 -0.316 1.00 0.00 C ATOM 96 C GLU A 10 10.644 6.197 -1.718 1.00 0.00 C ATOM 97 O GLU A 10 9.502 6.179 -2.178 1.00 0.00 O ATOM 98 CB GLU A 10 11.716 8.036 -0.403 1.00 0.00 C ATOM 99 CG GLU A 10 11.370 9.037 0.686 1.00 0.00 C ATOM 100 CD GLU A 10 9.985 9.630 0.515 1.00 0.00 C ATOM 101 OE1 GLU A 10 9.712 10.200 -0.562 1.00 0.00 O ATOM 102 OE2 GLU A 10 9.174 9.524 1.458 1.00 0.00 O ATOM 0 H GLU A 10 12.316 6.149 1.131 1.00 0.00 H new ATOM 0 HA GLU A 10 9.961 6.935 0.169 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.779 7.804 -0.346 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.541 8.495 -1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.434 8.548 1.658 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.108 9.840 0.684 1.00 0.00 H new ATOM 109 N LYS A 11 11.701 5.761 -2.394 1.00 0.00 N ATOM 110 CA LYS A 11 11.579 5.223 -3.744 1.00 0.00 C ATOM 111 C LYS A 11 10.403 4.256 -3.839 1.00 0.00 C ATOM 112 O LYS A 11 9.618 4.310 -4.785 1.00 0.00 O ATOM 113 CB LYS A 11 12.872 4.512 -4.151 1.00 0.00 C ATOM 114 CG LYS A 11 13.946 5.453 -4.669 1.00 0.00 C ATOM 115 CD LYS A 11 14.973 4.717 -5.512 1.00 0.00 C ATOM 116 CE LYS A 11 14.566 4.675 -6.977 1.00 0.00 C ATOM 117 NZ LYS A 11 15.262 3.586 -7.716 1.00 0.00 N ATOM 0 H LYS A 11 12.653 5.770 -2.029 1.00 0.00 H new ATOM 0 HA LYS A 11 11.399 6.055 -4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.262 3.966 -3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.645 3.775 -4.921 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.484 6.242 -5.263 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.443 5.937 -3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.942 5.207 -5.417 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.092 3.700 -5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.488 4.532 -7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.793 5.633 -7.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.957 3.591 -8.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.290 3.736 -7.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.026 2.669 -7.286 1.00 0.00 H new ATOM 131 N ALA A 12 10.288 3.372 -2.853 1.00 0.00 N ATOM 132 CA ALA A 12 9.206 2.396 -2.824 1.00 0.00 C ATOM 133 C ALA A 12 7.880 3.056 -2.464 1.00 0.00 C ATOM 134 O ALA A 12 6.827 2.679 -2.979 1.00 0.00 O ATOM 135 CB ALA A 12 9.528 1.281 -1.840 1.00 0.00 C ATOM 0 H ALA A 12 10.931 3.312 -2.064 1.00 0.00 H new ATOM 0 HA ALA A 12 9.109 1.968 -3.822 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.711 0.559 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.449 0.783 -2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.655 1.701 -0.842 1.00 0.00 H new ATOM 141 N LEU A 13 7.938 4.043 -1.576 1.00 0.00 N ATOM 142 CA LEU A 13 6.740 4.756 -1.146 1.00 0.00 C ATOM 143 C LEU A 13 6.063 5.445 -2.327 1.00 0.00 C ATOM 144 O LEU A 13 4.935 5.112 -2.690 1.00 0.00 O ATOM 145 CB LEU A 13 7.094 5.788 -0.074 1.00 0.00 C ATOM 146 CG LEU A 13 6.053 6.879 0.178 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.000 6.395 1.163 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.722 8.147 0.689 1.00 0.00 C ATOM 0 H LEU A 13 8.801 4.367 -1.140 1.00 0.00 H new ATOM 0 HA LEU A 13 6.045 4.029 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.273 5.261 0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.032 6.267 -0.355 1.00 0.00 H new ATOM 0 HG LEU A 13 5.559 7.108 -0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.268 7.185 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.499 5.516 0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.477 6.137 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.966 8.913 0.863 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.243 7.933 1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.437 8.505 -0.052 1.00 0.00 H new ATOM 160 N LYS A 14 6.760 6.406 -2.924 1.00 0.00 N ATOM 161 CA LYS A 14 6.229 7.140 -4.066 1.00 0.00 C ATOM 162 C LYS A 14 5.597 6.189 -5.078 1.00 0.00 C ATOM 163 O LYS A 14 4.405 6.284 -5.373 1.00 0.00 O ATOM 164 CB LYS A 14 7.339 7.951 -4.738 1.00 0.00 C ATOM 165 CG LYS A 14 6.841 8.866 -5.843 1.00 0.00 C ATOM 166 CD LYS A 14 6.341 10.190 -5.287 1.00 0.00 C ATOM 167 CE LYS A 14 6.201 11.236 -6.382 1.00 0.00 C ATOM 168 NZ LYS A 14 5.400 12.407 -5.930 1.00 0.00 N ATOM 0 H LYS A 14 7.695 6.695 -2.635 1.00 0.00 H new ATOM 0 HA LYS A 14 5.459 7.820 -3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.847 8.551 -3.983 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.079 7.265 -5.151 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.646 9.050 -6.555 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.037 8.373 -6.390 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.378 10.041 -4.799 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.032 10.550 -4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.190 11.571 -6.693 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.727 10.787 -7.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.327 13.098 -6.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.447 12.091 -5.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.865 12.851 -5.113 1.00 0.00 H new ATOM 182 N HIS A 15 6.402 5.272 -5.605 1.00 0.00 N ATOM 183 CA HIS A 15 5.919 4.302 -6.582 1.00 0.00 C ATOM 184 C HIS A 15 4.530 3.797 -6.206 1.00 0.00 C ATOM 185 O HIS A 15 3.673 3.609 -7.070 1.00 0.00 O ATOM 186 CB HIS A 15 6.891 3.127 -6.687 1.00 0.00 C ATOM 187 CG HIS A 15 6.435 2.055 -7.630 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.408 2.219 -8.999 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.988 0.800 -7.393 1.00 0.00 C ATOM 190 CE1 HIS A 15 5.963 1.111 -9.563 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.701 0.234 -8.611 1.00 0.00 N ATOM 0 H HIS A 15 7.391 5.180 -5.372 1.00 0.00 H new ATOM 0 HA HIS A 15 5.855 4.799 -7.550 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.863 3.498 -7.014 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.032 2.693 -5.697 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.878 0.331 -6.426 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.835 0.949 -10.623 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.344 -0.710 -8.757 1.00 0.00 H new ATOM 200 N ILE A 16 4.315 3.579 -4.913 1.00 0.00 N ATOM 201 CA ILE A 16 3.030 3.096 -4.424 1.00 0.00 C ATOM 202 C ILE A 16 2.002 4.221 -4.375 1.00 0.00 C ATOM 203 O ILE A 16 0.882 4.077 -4.866 1.00 0.00 O ATOM 204 CB ILE A 16 3.159 2.473 -3.021 1.00 0.00 C ATOM 205 CG1 ILE A 16 4.178 1.332 -3.038 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.806 1.975 -2.536 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.713 0.980 -1.667 1.00 0.00 C ATOM 0 H ILE A 16 5.014 3.729 -4.186 1.00 0.00 H new ATOM 0 HA ILE A 16 2.695 2.330 -5.123 1.00 0.00 H new ATOM 0 HB ILE A 16 3.511 3.239 -2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.715 0.448 -3.476 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.011 1.609 -3.684 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.914 1.538 -1.543 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.106 2.809 -2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.427 1.221 -3.226 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.430 0.164 -1.755 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.206 1.851 -1.234 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.889 0.672 -1.023 1.00 0.00 H new ATOM 219 N THR A 17 2.391 5.345 -3.781 1.00 0.00 N ATOM 220 CA THR A 17 1.504 6.497 -3.669 1.00 0.00 C ATOM 221 C THR A 17 0.842 6.813 -5.005 1.00 0.00 C ATOM 222 O THR A 17 -0.314 7.231 -5.051 1.00 0.00 O ATOM 223 CB THR A 17 2.262 7.744 -3.176 1.00 0.00 C ATOM 224 OG1 THR A 17 3.273 8.108 -4.123 1.00 0.00 O ATOM 225 CG2 THR A 17 2.900 7.488 -1.819 1.00 0.00 C ATOM 0 H THR A 17 3.314 5.482 -3.370 1.00 0.00 H new ATOM 0 HA THR A 17 0.737 6.236 -2.940 1.00 0.00 H new ATOM 0 HB THR A 17 1.547 8.561 -3.075 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.557 7.313 -4.621 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.430 8.383 -1.491 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.125 7.239 -1.094 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.603 6.659 -1.898 1.00 0.00 H new ATOM 233 N GLU A 18 1.583 6.610 -6.090 1.00 0.00 N ATOM 234 CA GLU A 18 1.066 6.875 -7.428 1.00 0.00 C ATOM 235 C GLU A 18 -0.302 6.226 -7.620 1.00 0.00 C ATOM 236 O GLU A 18 -1.152 6.748 -8.342 1.00 0.00 O ATOM 237 CB GLU A 18 2.041 6.359 -8.487 1.00 0.00 C ATOM 238 CG GLU A 18 3.416 7.002 -8.414 1.00 0.00 C ATOM 239 CD GLU A 18 3.478 8.331 -9.142 1.00 0.00 C ATOM 240 OE1 GLU A 18 2.435 9.014 -9.217 1.00 0.00 O ATOM 241 OE2 GLU A 18 4.567 8.687 -9.637 1.00 0.00 O ATOM 0 H GLU A 18 2.542 6.263 -6.069 1.00 0.00 H new ATOM 0 HA GLU A 18 0.957 7.954 -7.541 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.148 5.280 -8.376 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.618 6.537 -9.476 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.688 7.151 -7.369 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.154 6.323 -8.842 1.00 0.00 H new ATOM 248 N MET A 19 -0.506 5.086 -6.970 1.00 0.00 N ATOM 249 CA MET A 19 -1.770 4.365 -7.069 1.00 0.00 C ATOM 250 C MET A 19 -2.757 4.852 -6.013 1.00 0.00 C ATOM 251 O MET A 19 -3.651 4.115 -5.598 1.00 0.00 O ATOM 252 CB MET A 19 -1.539 2.861 -6.914 1.00 0.00 C ATOM 253 CG MET A 19 -0.856 2.224 -8.113 1.00 0.00 C ATOM 254 SD MET A 19 -0.343 0.525 -7.799 1.00 0.00 S ATOM 255 CE MET A 19 1.279 0.786 -7.086 1.00 0.00 C ATOM 0 H MET A 19 0.187 4.641 -6.369 1.00 0.00 H new ATOM 0 HA MET A 19 -2.194 4.559 -8.054 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.933 2.685 -6.025 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.498 2.370 -6.749 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.535 2.243 -8.965 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.016 2.818 -8.387 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.931 -0.047 -7.350 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.701 1.714 -7.472 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.194 0.850 -6.001 1.00 0.00 H new ATOM 265 N GLY A 20 -2.589 6.098 -5.580 1.00 0.00 N ATOM 266 CA GLY A 20 -3.472 6.660 -4.575 1.00 0.00 C ATOM 267 C GLY A 20 -3.365 5.944 -3.243 1.00 0.00 C ATOM 268 O GLY A 20 -4.262 5.192 -2.861 1.00 0.00 O ATOM 0 H GLY A 20 -1.857 6.728 -5.908 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.235 7.715 -4.437 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.501 6.608 -4.930 1.00 0.00 H new ATOM 272 N PHE A 21 -2.264 6.176 -2.535 1.00 0.00 N ATOM 273 CA PHE A 21 -2.042 5.545 -1.240 1.00 0.00 C ATOM 274 C PHE A 21 -1.459 6.542 -0.242 1.00 0.00 C ATOM 275 O PHE A 21 -0.289 6.914 -0.332 1.00 0.00 O ATOM 276 CB PHE A 21 -1.103 4.345 -1.387 1.00 0.00 C ATOM 277 CG PHE A 21 -1.794 3.098 -1.859 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.483 2.292 -0.967 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.753 2.731 -3.194 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.120 1.144 -1.398 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.388 1.584 -3.631 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.071 0.789 -2.732 1.00 0.00 C ATOM 0 H PHE A 21 -1.512 6.796 -2.837 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.005 5.200 -0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.309 4.599 -2.089 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.627 4.146 -0.427 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.523 2.564 0.077 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.219 3.348 -3.901 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.655 0.525 -0.693 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.350 1.310 -4.675 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.566 -0.109 -3.071 1.00 0.00 H new ATOM 292 N SER A 22 -2.284 6.970 0.707 1.00 0.00 N ATOM 293 CA SER A 22 -1.853 7.928 1.720 1.00 0.00 C ATOM 294 C SER A 22 -0.405 7.672 2.128 1.00 0.00 C ATOM 295 O SER A 22 -0.041 6.557 2.503 1.00 0.00 O ATOM 296 CB SER A 22 -2.763 7.848 2.947 1.00 0.00 C ATOM 297 OG SER A 22 -2.769 6.541 3.494 1.00 0.00 O ATOM 0 H SER A 22 -3.255 6.669 0.797 1.00 0.00 H new ATOM 0 HA SER A 22 -1.920 8.928 1.292 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.425 8.559 3.701 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.778 8.134 2.670 1.00 0.00 H new ATOM 0 HG SER A 22 -3.450 6.483 4.196 1.00 0.00 H new ATOM 303 N LYS A 23 0.417 8.713 2.052 1.00 0.00 N ATOM 304 CA LYS A 23 1.825 8.604 2.414 1.00 0.00 C ATOM 305 C LYS A 23 1.989 7.899 3.756 1.00 0.00 C ATOM 306 O LYS A 23 2.892 7.081 3.931 1.00 0.00 O ATOM 307 CB LYS A 23 2.466 9.993 2.474 1.00 0.00 C ATOM 308 CG LYS A 23 3.949 9.964 2.802 1.00 0.00 C ATOM 309 CD LYS A 23 4.639 11.250 2.377 1.00 0.00 C ATOM 310 CE LYS A 23 6.152 11.124 2.462 1.00 0.00 C ATOM 311 NZ LYS A 23 6.614 10.910 3.861 1.00 0.00 N ATOM 0 H LYS A 23 0.132 9.642 1.743 1.00 0.00 H new ATOM 0 HA LYS A 23 2.326 8.011 1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.324 10.491 1.515 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.948 10.591 3.224 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.083 9.815 3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.417 9.116 2.301 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.350 11.499 1.356 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.305 12.071 3.012 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.482 10.293 1.839 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.614 12.026 2.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.654 10.897 3.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.263 11.681 4.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.248 10.002 4.212 1.00 0.00 H new ATOM 325 N GLU A 24 1.109 8.220 4.700 1.00 0.00 N ATOM 326 CA GLU A 24 1.157 7.616 6.026 1.00 0.00 C ATOM 327 C GLU A 24 0.914 6.111 5.947 1.00 0.00 C ATOM 328 O GLU A 24 1.546 5.331 6.659 1.00 0.00 O ATOM 329 CB GLU A 24 0.120 8.264 6.944 1.00 0.00 C ATOM 330 CG GLU A 24 -1.307 8.131 6.440 1.00 0.00 C ATOM 331 CD GLU A 24 -2.289 8.966 7.238 1.00 0.00 C ATOM 332 OE1 GLU A 24 -2.344 10.194 7.015 1.00 0.00 O ATOM 333 OE2 GLU A 24 -3.003 8.392 8.087 1.00 0.00 O ATOM 0 H GLU A 24 0.355 8.895 4.571 1.00 0.00 H new ATOM 0 HA GLU A 24 2.152 7.785 6.439 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.190 7.812 7.933 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.359 9.321 7.059 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.348 8.431 5.393 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.607 7.084 6.483 1.00 0.00 H new ATOM 340 N ALA A 25 -0.008 5.712 5.078 1.00 0.00 N ATOM 341 CA ALA A 25 -0.335 4.302 4.904 1.00 0.00 C ATOM 342 C ALA A 25 0.816 3.548 4.246 1.00 0.00 C ATOM 343 O ALA A 25 1.329 2.574 4.796 1.00 0.00 O ATOM 344 CB ALA A 25 -1.606 4.152 4.082 1.00 0.00 C ATOM 0 H ALA A 25 -0.542 6.345 4.483 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.501 3.869 5.890 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.838 3.094 3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.431 4.648 4.594 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.461 4.607 3.102 1.00 0.00 H new ATOM 350 N SER A 26 1.217 4.006 3.064 1.00 0.00 N ATOM 351 CA SER A 26 2.305 3.372 2.328 1.00 0.00 C ATOM 352 C SER A 26 3.602 3.417 3.130 1.00 0.00 C ATOM 353 O SER A 26 4.371 2.456 3.141 1.00 0.00 O ATOM 354 CB SER A 26 2.503 4.060 0.976 1.00 0.00 C ATOM 355 OG SER A 26 1.524 3.641 0.041 1.00 0.00 O ATOM 0 H SER A 26 0.805 4.813 2.596 1.00 0.00 H new ATOM 0 HA SER A 26 2.038 2.328 2.161 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.449 5.141 1.104 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.498 3.834 0.592 1.00 0.00 H new ATOM 0 HG SER A 26 1.672 4.097 -0.814 1.00 0.00 H new ATOM 361 N ARG A 27 3.837 4.541 3.799 1.00 0.00 N ATOM 362 CA ARG A 27 5.041 4.713 4.603 1.00 0.00 C ATOM 363 C ARG A 27 5.163 3.605 5.645 1.00 0.00 C ATOM 364 O ARG A 27 6.069 2.775 5.579 1.00 0.00 O ATOM 365 CB ARG A 27 5.028 6.078 5.294 1.00 0.00 C ATOM 366 CG ARG A 27 6.234 6.320 6.187 1.00 0.00 C ATOM 367 CD ARG A 27 6.074 7.591 7.007 1.00 0.00 C ATOM 368 NE ARG A 27 7.031 7.656 8.108 1.00 0.00 N ATOM 369 CZ ARG A 27 7.030 8.616 9.026 1.00 0.00 C ATOM 370 NH1 ARG A 27 6.127 9.585 8.976 1.00 0.00 N ATOM 371 NH2 ARG A 27 7.934 8.606 9.998 1.00 0.00 N ATOM 0 H ARG A 27 3.210 5.346 3.800 1.00 0.00 H new ATOM 0 HA ARG A 27 5.902 4.658 3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.986 6.859 4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.121 6.165 5.892 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.370 5.469 6.855 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.133 6.391 5.575 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.206 8.459 6.360 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.060 7.641 7.404 1.00 0.00 H new ATOM 0 HE ARG A 27 7.739 6.925 8.176 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.430 9.595 8.231 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.129 10.321 9.682 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.630 7.861 10.040 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.933 9.343 10.703 1.00 0.00 H new ATOM 385 N GLN A 28 4.243 3.600 6.605 1.00 0.00 N ATOM 386 CA GLN A 28 4.249 2.594 7.662 1.00 0.00 C ATOM 387 C GLN A 28 4.336 1.189 7.075 1.00 0.00 C ATOM 388 O GLN A 28 5.247 0.427 7.398 1.00 0.00 O ATOM 389 CB GLN A 28 2.991 2.723 8.523 1.00 0.00 C ATOM 390 CG GLN A 28 3.061 1.936 9.822 1.00 0.00 C ATOM 391 CD GLN A 28 3.675 2.734 10.955 1.00 0.00 C ATOM 392 OE1 GLN A 28 2.977 3.174 11.870 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.988 2.926 10.902 1.00 0.00 N ATOM 0 H GLN A 28 3.485 4.280 6.673 1.00 0.00 H new ATOM 0 HA GLN A 28 5.127 2.762 8.286 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.825 3.775 8.754 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.130 2.383 7.947 1.00 0.00 H new ATOM 0 HG2 GLN A 28 2.057 1.622 10.107 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.645 1.030 9.662 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.528 2.544 10.126 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.456 3.456 11.637 1.00 0.00 H new ATOM 402 N ALA A 29 3.383 0.853 6.213 1.00 0.00 N ATOM 403 CA ALA A 29 3.353 -0.460 5.580 1.00 0.00 C ATOM 404 C ALA A 29 4.755 -0.910 5.183 1.00 0.00 C ATOM 405 O ALA A 29 5.262 -1.914 5.684 1.00 0.00 O ATOM 406 CB ALA A 29 2.439 -0.440 4.365 1.00 0.00 C ATOM 0 H ALA A 29 2.621 1.472 5.937 1.00 0.00 H new ATOM 0 HA ALA A 29 2.961 -1.175 6.303 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.427 -1.427 3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.429 -0.171 4.674 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.805 0.293 3.646 1.00 0.00 H new ATOM 412 N LEU A 30 5.377 -0.160 4.279 1.00 0.00 N ATOM 413 CA LEU A 30 6.722 -0.482 3.814 1.00 0.00 C ATOM 414 C LEU A 30 7.639 -0.817 4.986 1.00 0.00 C ATOM 415 O LEU A 30 8.334 -1.833 4.972 1.00 0.00 O ATOM 416 CB LEU A 30 7.301 0.689 3.017 1.00 0.00 C ATOM 417 CG LEU A 30 6.943 0.731 1.531 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.019 2.156 1.004 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.862 -0.183 0.734 1.00 0.00 C ATOM 0 H LEU A 30 4.972 0.674 3.854 1.00 0.00 H new ATOM 0 HA LEU A 30 6.656 -1.357 3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.965 1.618 3.478 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.387 0.663 3.108 1.00 0.00 H new ATOM 0 HG LEU A 30 5.919 0.375 1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.761 2.167 -0.055 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.319 2.785 1.554 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.031 2.539 1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.592 -0.140 -0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.895 0.142 0.858 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.758 -1.207 1.094 1.00 0.00 H new ATOM 431 N MET A 31 7.633 0.043 5.999 1.00 0.00 N ATOM 432 CA MET A 31 8.462 -0.164 7.181 1.00 0.00 C ATOM 433 C MET A 31 8.075 -1.454 7.898 1.00 0.00 C ATOM 434 O MET A 31 8.926 -2.140 8.463 1.00 0.00 O ATOM 435 CB MET A 31 8.331 1.023 8.136 1.00 0.00 C ATOM 436 CG MET A 31 8.660 2.361 7.492 1.00 0.00 C ATOM 437 SD MET A 31 9.334 3.550 8.668 1.00 0.00 S ATOM 438 CE MET A 31 8.120 3.455 9.980 1.00 0.00 C ATOM 0 H MET A 31 7.064 0.889 6.025 1.00 0.00 H new ATOM 0 HA MET A 31 9.499 -0.247 6.856 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.313 1.056 8.524 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.992 0.867 8.989 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.378 2.206 6.687 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.758 2.774 7.040 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.418 4.110 10.799 1.00 0.00 H new ATOM 0 HE2 MET A 31 7.148 3.769 9.600 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.054 2.429 10.341 1.00 0.00 H new ATOM 448 N ASP A 32 6.786 -1.776 7.870 1.00 0.00 N ATOM 449 CA ASP A 32 6.287 -2.984 8.517 1.00 0.00 C ATOM 450 C ASP A 32 6.716 -4.229 7.748 1.00 0.00 C ATOM 451 O ASP A 32 7.096 -5.237 8.342 1.00 0.00 O ATOM 452 CB ASP A 32 4.762 -2.936 8.625 1.00 0.00 C ATOM 453 CG ASP A 32 4.292 -2.268 9.902 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.734 -2.691 10.991 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.485 -1.320 9.813 1.00 0.00 O ATOM 0 H ASP A 32 6.069 -1.218 7.407 1.00 0.00 H new ATOM 0 HA ASP A 32 6.714 -3.033 9.519 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.357 -2.399 7.767 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.366 -3.950 8.582 1.00 0.00 H new ATOM 460 N ASN A 33 6.651 -4.152 6.423 1.00 0.00 N ATOM 461 CA ASN A 33 7.031 -5.274 5.572 1.00 0.00 C ATOM 462 C ASN A 33 8.500 -5.179 5.171 1.00 0.00 C ATOM 463 O ASN A 33 8.896 -5.655 4.108 1.00 0.00 O ATOM 464 CB ASN A 33 6.151 -5.314 4.321 1.00 0.00 C ATOM 465 CG ASN A 33 4.680 -5.471 4.654 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.082 -6.517 4.400 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.088 -4.429 5.226 1.00 0.00 N ATOM 0 H ASN A 33 6.339 -3.324 5.915 1.00 0.00 H new ATOM 0 HA ASN A 33 6.886 -6.193 6.139 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.295 -4.397 3.749 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.467 -6.140 3.684 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.099 -4.476 5.473 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.622 -3.581 5.419 1.00 0.00 H new ATOM 474 N GLY A 34 9.304 -4.561 6.031 1.00 0.00 N ATOM 475 CA GLY A 34 10.720 -4.415 5.749 1.00 0.00 C ATOM 476 C GLY A 34 10.980 -3.781 4.397 1.00 0.00 C ATOM 477 O GLY A 34 11.520 -4.422 3.497 1.00 0.00 O ATOM 0 H GLY A 34 9.000 -4.159 6.918 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.181 -3.806 6.527 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.197 -5.394 5.785 1.00 0.00 H new ATOM 481 N ASN A 35 10.592 -2.518 4.253 1.00 0.00 N ATOM 482 CA ASN A 35 10.784 -1.797 3.000 1.00 0.00 C ATOM 483 C ASN A 35 10.460 -2.688 1.805 1.00 0.00 C ATOM 484 O ASN A 35 11.185 -2.699 0.811 1.00 0.00 O ATOM 485 CB ASN A 35 12.223 -1.288 2.896 1.00 0.00 C ATOM 486 CG ASN A 35 12.698 -0.631 4.177 1.00 0.00 C ATOM 487 OD1 ASN A 35 13.548 -1.170 4.886 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.150 0.541 4.480 1.00 0.00 N ATOM 0 H ASN A 35 10.143 -1.973 4.989 1.00 0.00 H new ATOM 0 HA ASN A 35 10.103 -0.946 2.991 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.883 -2.120 2.651 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.294 -0.573 2.076 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.431 1.031 5.330 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.449 0.951 3.863 1.00 0.00 H new ATOM 495 N ASN A 36 9.364 -3.434 1.910 1.00 0.00 N ATOM 496 CA ASN A 36 8.944 -4.328 0.837 1.00 0.00 C ATOM 497 C ASN A 36 8.063 -3.595 -0.169 1.00 0.00 C ATOM 498 O ASN A 36 6.893 -3.316 0.100 1.00 0.00 O ATOM 499 CB ASN A 36 8.189 -5.529 1.413 1.00 0.00 C ATOM 500 CG ASN A 36 9.116 -6.672 1.778 1.00 0.00 C ATOM 501 OD1 ASN A 36 10.323 -6.607 1.546 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.553 -7.728 2.354 1.00 0.00 N ATOM 0 H ASN A 36 8.752 -3.437 2.726 1.00 0.00 H new ATOM 0 HA ASN A 36 9.837 -4.681 0.321 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.636 -5.216 2.298 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.456 -5.877 0.685 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.126 -8.528 2.623 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.548 -7.739 2.528 1.00 0.00 H new ATOM 509 N LEU A 37 8.631 -3.285 -1.329 1.00 0.00 N ATOM 510 CA LEU A 37 7.897 -2.584 -2.377 1.00 0.00 C ATOM 511 C LEU A 37 6.565 -3.271 -2.663 1.00 0.00 C ATOM 512 O LEU A 37 5.516 -2.628 -2.679 1.00 0.00 O ATOM 513 CB LEU A 37 8.734 -2.518 -3.656 1.00 0.00 C ATOM 514 CG LEU A 37 8.055 -1.885 -4.871 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.817 -0.401 -4.637 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.892 -2.102 -6.123 1.00 0.00 C ATOM 0 H LEU A 37 9.597 -3.508 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 37 7.695 -1.571 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.645 -1.959 -3.442 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.037 -3.531 -3.921 1.00 0.00 H new ATOM 0 HG LEU A 37 7.089 -2.368 -5.016 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.333 0.032 -5.512 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.176 -0.268 -3.765 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.771 0.098 -4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.393 -1.645 -6.978 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.873 -1.646 -5.989 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.010 -3.171 -6.301 1.00 0.00 H new ATOM 528 N GLU A 38 6.616 -4.581 -2.885 1.00 0.00 N ATOM 529 CA GLU A 38 5.413 -5.354 -3.168 1.00 0.00 C ATOM 530 C GLU A 38 4.557 -5.506 -1.914 1.00 0.00 C ATOM 531 O GLU A 38 3.460 -4.956 -1.829 1.00 0.00 O ATOM 532 CB GLU A 38 5.784 -6.734 -3.716 1.00 0.00 C ATOM 533 CG GLU A 38 5.920 -6.772 -5.229 1.00 0.00 C ATOM 534 CD GLU A 38 6.903 -7.826 -5.700 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.540 -9.020 -5.693 1.00 0.00 O ATOM 536 OE2 GLU A 38 8.035 -7.456 -6.077 1.00 0.00 O ATOM 0 H GLU A 38 7.477 -5.128 -2.874 1.00 0.00 H new ATOM 0 HA GLU A 38 4.834 -4.816 -3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.725 -7.053 -3.267 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.025 -7.453 -3.410 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.944 -6.967 -5.673 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.243 -5.794 -5.586 1.00 0.00 H new ATOM 543 N ALA A 39 5.067 -6.258 -0.944 1.00 0.00 N ATOM 544 CA ALA A 39 4.350 -6.482 0.305 1.00 0.00 C ATOM 545 C ALA A 39 3.594 -5.230 0.736 1.00 0.00 C ATOM 546 O ALA A 39 2.465 -5.311 1.220 1.00 0.00 O ATOM 547 CB ALA A 39 5.316 -6.919 1.396 1.00 0.00 C ATOM 0 H ALA A 39 5.974 -6.722 -0.999 1.00 0.00 H new ATOM 0 HA ALA A 39 3.621 -7.276 0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.767 -7.083 2.323 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.808 -7.845 1.097 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.066 -6.143 1.550 1.00 0.00 H new ATOM 553 N ALA A 40 4.223 -4.073 0.558 1.00 0.00 N ATOM 554 CA ALA A 40 3.609 -2.804 0.928 1.00 0.00 C ATOM 555 C ALA A 40 2.164 -2.733 0.444 1.00 0.00 C ATOM 556 O ALA A 40 1.231 -2.701 1.247 1.00 0.00 O ATOM 557 CB ALA A 40 4.414 -1.643 0.363 1.00 0.00 C ATOM 0 H ALA A 40 5.158 -3.988 0.160 1.00 0.00 H new ATOM 0 HA ALA A 40 3.605 -2.733 2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.944 -0.702 0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.428 -1.676 0.760 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.447 -1.718 -0.724 1.00 0.00 H new ATOM 563 N LEU A 41 1.986 -2.706 -0.872 1.00 0.00 N ATOM 564 CA LEU A 41 0.654 -2.638 -1.463 1.00 0.00 C ATOM 565 C LEU A 41 -0.268 -3.687 -0.851 1.00 0.00 C ATOM 566 O LEU A 41 -1.324 -3.361 -0.311 1.00 0.00 O ATOM 567 CB LEU A 41 0.736 -2.835 -2.978 1.00 0.00 C ATOM 568 CG LEU A 41 1.041 -1.584 -3.802 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.635 -1.964 -5.149 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.217 -0.748 -3.988 1.00 0.00 C ATOM 0 H LEU A 41 2.747 -2.730 -1.550 1.00 0.00 H new ATOM 0 HA LEU A 41 0.240 -1.652 -1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.505 -3.579 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.211 -3.250 -3.322 1.00 0.00 H new ATOM 0 HG LEU A 41 1.774 -0.985 -3.261 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.846 -1.061 -5.722 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.560 -2.520 -4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.926 -2.584 -5.697 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.019 0.138 -4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.972 -1.338 -4.507 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.600 -0.445 -3.013 1.00 0.00 H new ATOM 582 N ASN A 42 0.141 -4.949 -0.938 1.00 0.00 N ATOM 583 CA ASN A 42 -0.648 -6.047 -0.391 1.00 0.00 C ATOM 584 C ASN A 42 -1.359 -5.621 0.890 1.00 0.00 C ATOM 585 O ASN A 42 -2.576 -5.761 1.014 1.00 0.00 O ATOM 586 CB ASN A 42 0.247 -7.257 -0.114 1.00 0.00 C ATOM 587 CG ASN A 42 1.041 -7.681 -1.334 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.643 -8.591 -2.062 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.170 -7.021 -1.564 1.00 0.00 N ATOM 0 H ASN A 42 1.013 -5.236 -1.382 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.402 -6.323 -1.129 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.934 -7.019 0.698 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.369 -8.091 0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.746 -7.261 -2.371 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.461 -6.274 -0.934 1.00 0.00 H new ATOM 596 N VAL A 43 -0.590 -5.101 1.841 1.00 0.00 N ATOM 597 CA VAL A 43 -1.145 -4.652 3.113 1.00 0.00 C ATOM 598 C VAL A 43 -2.108 -3.488 2.912 1.00 0.00 C ATOM 599 O VAL A 43 -3.265 -3.544 3.332 1.00 0.00 O ATOM 600 CB VAL A 43 -0.035 -4.223 4.090 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.637 -3.659 5.368 1.00 0.00 C ATOM 602 CG2 VAL A 43 0.886 -5.395 4.397 1.00 0.00 C ATOM 0 H VAL A 43 0.419 -4.980 1.755 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.686 -5.498 3.538 1.00 0.00 H new ATOM 0 HB VAL A 43 0.557 -3.438 3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.163 -3.361 6.046 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.252 -2.791 5.129 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.254 -4.420 5.846 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.665 -5.074 5.089 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.309 -6.202 4.849 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.344 -5.749 3.474 1.00 0.00 H new ATOM 612 N LEU A 44 -1.625 -2.432 2.266 1.00 0.00 N ATOM 613 CA LEU A 44 -2.443 -1.252 2.008 1.00 0.00 C ATOM 614 C LEU A 44 -3.773 -1.641 1.372 1.00 0.00 C ATOM 615 O LEU A 44 -4.786 -0.967 1.564 1.00 0.00 O ATOM 616 CB LEU A 44 -1.694 -0.278 1.097 1.00 0.00 C ATOM 617 CG LEU A 44 -0.316 0.172 1.584 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.578 0.523 0.405 1.00 0.00 C ATOM 619 CD2 LEU A 44 -0.445 1.357 2.530 1.00 0.00 C ATOM 0 H LEU A 44 -0.671 -2.369 1.911 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.646 -0.765 2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.577 -0.744 0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.314 0.607 0.957 1.00 0.00 H new ATOM 0 HG LEU A 44 0.143 -0.653 2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.554 0.841 0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.697 -0.352 -0.234 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.124 1.332 -0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.545 1.664 2.866 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -0.925 2.187 2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.048 1.071 3.392 1.00 0.00 H new ATOM 631 N LEU A 45 -3.765 -2.732 0.615 1.00 0.00 N ATOM 632 CA LEU A 45 -4.972 -3.213 -0.049 1.00 0.00 C ATOM 633 C LEU A 45 -5.796 -4.090 0.888 1.00 0.00 C ATOM 634 O LEU A 45 -6.910 -3.732 1.272 1.00 0.00 O ATOM 635 CB LEU A 45 -4.606 -3.997 -1.310 1.00 0.00 C ATOM 636 CG LEU A 45 -3.770 -3.248 -2.348 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.081 -4.227 -3.286 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.639 -2.276 -3.133 1.00 0.00 C ATOM 0 H LEU A 45 -2.936 -3.301 0.445 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.573 -2.348 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.061 -4.892 -1.011 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.528 -4.330 -1.787 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.003 -2.677 -1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.491 -3.676 -4.018 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.426 -4.882 -2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.831 -4.826 -3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.027 -1.752 -3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.429 -2.826 -3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.085 -1.553 -2.450 1.00 0.00 H new ATOM 650 N THR A 46 -5.240 -5.240 1.256 1.00 0.00 N ATOM 651 CA THR A 46 -5.922 -6.168 2.149 1.00 0.00 C ATOM 652 C THR A 46 -6.749 -5.421 3.190 1.00 0.00 C ATOM 653 O THR A 46 -7.922 -5.727 3.400 1.00 0.00 O ATOM 654 CB THR A 46 -4.922 -7.091 2.870 1.00 0.00 C ATOM 655 OG1 THR A 46 -3.858 -6.317 3.433 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.352 -8.125 1.911 1.00 0.00 C ATOM 0 H THR A 46 -4.318 -5.551 0.949 1.00 0.00 H new ATOM 0 HA THR A 46 -6.583 -6.774 1.530 1.00 0.00 H new ATOM 0 HB THR A 46 -5.452 -7.612 3.667 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.280 -5.984 2.715 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.648 -8.765 2.443 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.162 -8.732 1.507 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.837 -7.619 1.095 1.00 0.00 H new