USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=6 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 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= -0.956 K(o=-0.96,f=-0.22) USER MOD Single : A 17 THR OG1 : rot -7:sc= 0.313 USER MOD Single : A 19 MET CE :methyl -169:sc= -0.683 (180deg=-1.18) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 150:sc= -1.7 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 31 MET CE :methyl -168:sc= 0 (180deg=-0.305) USER MOD Single : A 33 ASN : amide:sc= -3.1! K(o=-3.1!,f=-2.1) USER MOD Single : A 35 ASN : amide:sc= -0.608 K(o=-0.61,f=-2.4) USER MOD Single : A 36 ASN : amide:sc= -2.58! K(o=-2.6!,f=0.21) USER MOD Single : A 42 ASN : amide:sc= -8.11! K(o=-8.1!,f=-2.5) USER MOD Single : A 46 THR OG1 : rot -79:sc= 0.43 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.610 3.760 5.993 1.00 0.00 N ATOM 67 CA VAL A 8 10.899 3.506 4.746 1.00 0.00 C ATOM 68 C VAL A 8 11.737 3.916 3.541 1.00 0.00 C ATOM 69 O VAL A 8 12.547 4.840 3.620 1.00 0.00 O ATOM 70 CB VAL A 8 9.555 4.258 4.703 1.00 0.00 C ATOM 71 CG1 VAL A 8 9.776 5.754 4.862 1.00 0.00 C ATOM 72 CG2 VAL A 8 8.816 3.954 3.408 1.00 0.00 C ATOM 0 HA VAL A 8 10.709 2.434 4.704 1.00 0.00 H new ATOM 0 HB VAL A 8 8.939 3.915 5.535 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.816 6.269 4.829 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.261 5.951 5.818 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.410 6.116 4.053 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.869 4.493 3.394 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.424 4.268 2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.625 2.883 3.341 1.00 0.00 H new ATOM 82 N ASP A 9 11.537 3.224 2.425 1.00 0.00 N ATOM 83 CA ASP A 9 12.274 3.517 1.201 1.00 0.00 C ATOM 84 C ASP A 9 11.478 4.454 0.298 1.00 0.00 C ATOM 85 O ASP A 9 10.647 4.011 -0.494 1.00 0.00 O ATOM 86 CB ASP A 9 12.598 2.223 0.453 1.00 0.00 C ATOM 87 CG ASP A 9 13.315 2.476 -0.859 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.549 2.666 -0.833 1.00 0.00 O ATOM 89 OD2 ASP A 9 12.642 2.485 -1.911 1.00 0.00 O ATOM 0 H ASP A 9 10.871 2.456 2.342 1.00 0.00 H new ATOM 0 HA ASP A 9 13.205 4.011 1.477 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.217 1.587 1.085 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.674 1.678 0.260 1.00 0.00 H new ATOM 94 N GLU A 10 11.737 5.752 0.426 1.00 0.00 N ATOM 95 CA GLU A 10 11.043 6.751 -0.377 1.00 0.00 C ATOM 96 C GLU A 10 10.895 6.282 -1.822 1.00 0.00 C ATOM 97 O GLU A 10 9.836 6.435 -2.432 1.00 0.00 O ATOM 98 CB GLU A 10 11.795 8.083 -0.337 1.00 0.00 C ATOM 99 CG GLU A 10 11.328 9.013 0.770 1.00 0.00 C ATOM 100 CD GLU A 10 11.656 10.466 0.489 1.00 0.00 C ATOM 101 OE1 GLU A 10 10.985 11.069 -0.374 1.00 0.00 O ATOM 102 OE2 GLU A 10 12.585 11.000 1.131 1.00 0.00 O ATOM 0 H GLU A 10 12.422 6.135 1.078 1.00 0.00 H new ATOM 0 HA GLU A 10 10.048 6.891 0.045 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.859 7.886 -0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.677 8.586 -1.297 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.251 8.906 0.899 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.793 8.715 1.710 1.00 0.00 H new ATOM 109 N LYS A 11 11.964 5.709 -2.364 1.00 0.00 N ATOM 110 CA LYS A 11 11.956 5.216 -3.736 1.00 0.00 C ATOM 111 C LYS A 11 10.774 4.280 -3.970 1.00 0.00 C ATOM 112 O LYS A 11 10.107 4.354 -5.002 1.00 0.00 O ATOM 113 CB LYS A 11 13.266 4.488 -4.046 1.00 0.00 C ATOM 114 CG LYS A 11 14.358 5.400 -4.577 1.00 0.00 C ATOM 115 CD LYS A 11 15.641 4.634 -4.849 1.00 0.00 C ATOM 116 CE LYS A 11 16.819 5.575 -5.054 1.00 0.00 C ATOM 117 NZ LYS A 11 17.882 4.957 -5.894 1.00 0.00 N ATOM 0 H LYS A 11 12.848 5.574 -1.873 1.00 0.00 H new ATOM 0 HA LYS A 11 11.857 6.072 -4.403 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.622 3.998 -3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.072 3.704 -4.778 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.018 5.880 -5.495 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.553 6.194 -3.856 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.850 3.964 -4.015 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.513 4.011 -5.734 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.472 6.494 -5.526 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.236 5.851 -4.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 18.667 5.629 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.231 4.093 -5.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.491 4.716 -6.827 1.00 0.00 H new ATOM 131 N ALA A 12 10.520 3.402 -3.006 1.00 0.00 N ATOM 132 CA ALA A 12 9.417 2.455 -3.106 1.00 0.00 C ATOM 133 C ALA A 12 8.098 3.104 -2.700 1.00 0.00 C ATOM 134 O ALA A 12 7.057 2.852 -3.309 1.00 0.00 O ATOM 135 CB ALA A 12 9.692 1.231 -2.246 1.00 0.00 C ATOM 0 H ALA A 12 11.064 3.327 -2.146 1.00 0.00 H new ATOM 0 HA ALA A 12 9.333 2.142 -4.147 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.860 0.532 -2.331 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.608 0.747 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.806 1.535 -1.206 1.00 0.00 H new ATOM 141 N LEU A 13 8.147 3.938 -1.669 1.00 0.00 N ATOM 142 CA LEU A 13 6.956 4.623 -1.180 1.00 0.00 C ATOM 143 C LEU A 13 6.309 5.448 -2.289 1.00 0.00 C ATOM 144 O LEU A 13 5.106 5.351 -2.529 1.00 0.00 O ATOM 145 CB LEU A 13 7.311 5.526 0.002 1.00 0.00 C ATOM 146 CG LEU A 13 6.339 6.672 0.288 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.086 6.150 0.975 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.009 7.741 1.137 1.00 0.00 C ATOM 0 H LEU A 13 9.000 4.157 -1.154 1.00 0.00 H new ATOM 0 HA LEU A 13 6.243 3.868 -0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.385 4.907 0.896 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.299 5.950 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 13 6.048 7.121 -0.661 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.406 6.979 1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.594 5.422 0.330 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.359 5.674 1.917 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.302 8.548 1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.330 7.306 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.875 8.137 0.607 1.00 0.00 H new ATOM 160 N LYS A 14 7.117 6.260 -2.963 1.00 0.00 N ATOM 161 CA LYS A 14 6.626 7.100 -4.049 1.00 0.00 C ATOM 162 C LYS A 14 5.874 6.268 -5.083 1.00 0.00 C ATOM 163 O LYS A 14 4.758 6.610 -5.477 1.00 0.00 O ATOM 164 CB LYS A 14 7.789 7.835 -4.718 1.00 0.00 C ATOM 165 CG LYS A 14 7.347 8.935 -5.668 1.00 0.00 C ATOM 166 CD LYS A 14 8.436 9.977 -5.859 1.00 0.00 C ATOM 167 CE LYS A 14 8.286 10.703 -7.188 1.00 0.00 C ATOM 168 NZ LYS A 14 9.146 11.916 -7.257 1.00 0.00 N ATOM 0 H LYS A 14 8.115 6.354 -2.776 1.00 0.00 H new ATOM 0 HA LYS A 14 5.937 7.831 -3.626 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.427 8.267 -3.947 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.396 7.115 -5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.085 8.500 -6.633 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.448 9.414 -5.279 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.398 10.698 -5.043 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.413 9.496 -5.814 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.546 10.027 -8.003 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.244 10.988 -7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.015 12.382 -8.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.881 12.573 -6.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.143 11.641 -7.147 1.00 0.00 H new ATOM 182 N HIS A 15 6.491 5.174 -5.517 1.00 0.00 N ATOM 183 CA HIS A 15 5.878 4.292 -6.504 1.00 0.00 C ATOM 184 C HIS A 15 4.445 3.947 -6.110 1.00 0.00 C ATOM 185 O HIS A 15 3.540 3.964 -6.945 1.00 0.00 O ATOM 186 CB HIS A 15 6.699 3.011 -6.655 1.00 0.00 C ATOM 187 CG HIS A 15 6.129 2.046 -7.648 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.353 2.143 -9.005 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.340 0.960 -7.475 1.00 0.00 C ATOM 190 CE1 HIS A 15 5.725 1.159 -9.624 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.103 0.426 -8.718 1.00 0.00 N ATOM 0 H HIS A 15 7.414 4.877 -5.201 1.00 0.00 H new ATOM 0 HA HIS A 15 5.857 4.817 -7.459 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.713 3.273 -6.957 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.772 2.520 -5.685 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.966 0.583 -6.534 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.721 0.984 -10.690 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.539 -0.402 -8.910 1.00 0.00 H new ATOM 200 N ILE A 16 4.247 3.634 -4.834 1.00 0.00 N ATOM 201 CA ILE A 16 2.924 3.287 -4.329 1.00 0.00 C ATOM 202 C ILE A 16 2.008 4.506 -4.301 1.00 0.00 C ATOM 203 O ILE A 16 0.969 4.532 -4.961 1.00 0.00 O ATOM 204 CB ILE A 16 3.002 2.683 -2.914 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.795 1.375 -2.937 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.604 2.452 -2.360 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.368 0.993 -1.590 1.00 0.00 C ATOM 0 H ILE A 16 4.986 3.614 -4.131 1.00 0.00 H new ATOM 0 HA ILE A 16 2.512 2.543 -5.010 1.00 0.00 H new ATOM 0 HB ILE A 16 3.519 3.387 -2.262 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.146 0.572 -3.288 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.609 1.465 -3.657 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.675 2.025 -1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.070 3.401 -2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.064 1.764 -3.011 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.917 0.056 -1.681 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.042 1.777 -1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.558 0.870 -0.871 1.00 0.00 H new ATOM 219 N THR A 17 2.402 5.517 -3.532 1.00 0.00 N ATOM 220 CA THR A 17 1.618 6.740 -3.417 1.00 0.00 C ATOM 221 C THR A 17 0.948 7.090 -4.741 1.00 0.00 C ATOM 222 O THR A 17 -0.184 7.571 -4.766 1.00 0.00 O ATOM 223 CB THR A 17 2.490 7.926 -2.967 1.00 0.00 C ATOM 224 OG1 THR A 17 3.639 8.039 -3.815 1.00 0.00 O ATOM 225 CG2 THR A 17 2.935 7.754 -1.523 1.00 0.00 C ATOM 0 H THR A 17 3.260 5.512 -2.980 1.00 0.00 H new ATOM 0 HA THR A 17 0.853 6.555 -2.663 1.00 0.00 H new ATOM 0 HB THR A 17 1.893 8.835 -3.041 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.677 7.268 -4.419 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.550 8.604 -1.228 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.059 7.698 -0.877 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.515 6.836 -1.428 1.00 0.00 H new ATOM 233 N GLU A 18 1.655 6.844 -5.840 1.00 0.00 N ATOM 234 CA GLU A 18 1.127 7.134 -7.168 1.00 0.00 C ATOM 235 C GLU A 18 -0.250 6.503 -7.356 1.00 0.00 C ATOM 236 O GLU A 18 -1.190 7.161 -7.802 1.00 0.00 O ATOM 237 CB GLU A 18 2.086 6.622 -8.245 1.00 0.00 C ATOM 238 CG GLU A 18 3.363 7.436 -8.359 1.00 0.00 C ATOM 239 CD GLU A 18 4.289 6.920 -9.444 1.00 0.00 C ATOM 240 OE1 GLU A 18 3.961 7.096 -10.636 1.00 0.00 O ATOM 241 OE2 GLU A 18 5.341 6.341 -9.101 1.00 0.00 O ATOM 0 H GLU A 18 2.594 6.445 -5.837 1.00 0.00 H new ATOM 0 HA GLU A 18 1.028 8.215 -7.264 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.344 5.586 -8.027 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.574 6.627 -9.207 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.109 8.475 -8.567 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.886 7.421 -7.403 1.00 0.00 H new ATOM 248 N MET A 19 -0.360 5.224 -7.013 1.00 0.00 N ATOM 249 CA MET A 19 -1.622 4.504 -7.143 1.00 0.00 C ATOM 250 C MET A 19 -2.730 5.205 -6.363 1.00 0.00 C ATOM 251 O MET A 19 -3.911 5.053 -6.672 1.00 0.00 O ATOM 252 CB MET A 19 -1.466 3.065 -6.648 1.00 0.00 C ATOM 253 CG MET A 19 -0.998 2.100 -7.725 1.00 0.00 C ATOM 254 SD MET A 19 -0.943 0.392 -7.150 1.00 0.00 S ATOM 255 CE MET A 19 0.720 -0.073 -7.628 1.00 0.00 C ATOM 0 H MET A 19 0.409 4.665 -6.643 1.00 0.00 H new ATOM 0 HA MET A 19 -1.897 4.490 -8.198 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.754 3.048 -5.823 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.421 2.720 -6.252 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.665 2.169 -8.584 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.006 2.396 -8.067 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.842 -1.151 -7.520 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.892 0.209 -8.667 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.439 0.439 -6.989 1.00 0.00 H new ATOM 265 N GLY A 20 -2.341 5.973 -5.350 1.00 0.00 N ATOM 266 CA GLY A 20 -3.314 6.685 -4.542 1.00 0.00 C ATOM 267 C GLY A 20 -3.398 6.147 -3.128 1.00 0.00 C ATOM 268 O GLY A 20 -4.425 5.602 -2.723 1.00 0.00 O ATOM 0 H GLY A 20 -1.369 6.115 -5.074 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.051 7.742 -4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.294 6.614 -5.013 1.00 0.00 H new ATOM 272 N PHE A 21 -2.314 6.298 -2.374 1.00 0.00 N ATOM 273 CA PHE A 21 -2.268 5.820 -0.996 1.00 0.00 C ATOM 274 C PHE A 21 -1.667 6.877 -0.074 1.00 0.00 C ATOM 275 O PHE A 21 -0.637 7.475 -0.386 1.00 0.00 O ATOM 276 CB PHE A 21 -1.454 4.528 -0.909 1.00 0.00 C ATOM 277 CG PHE A 21 -2.225 3.305 -1.318 1.00 0.00 C ATOM 278 CD1 PHE A 21 -3.237 2.807 -0.514 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.937 2.653 -2.507 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.949 1.682 -0.887 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.645 1.529 -2.885 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.651 1.042 -2.074 1.00 0.00 C ATOM 0 H PHE A 21 -1.456 6.747 -2.693 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.289 5.620 -0.673 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.572 4.620 -1.543 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.100 4.399 0.114 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.473 3.304 0.416 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.150 3.028 -3.145 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.736 1.305 -0.252 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.412 1.031 -3.815 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.204 0.162 -2.368 1.00 0.00 H new ATOM 292 N SER A 22 -2.318 7.101 1.063 1.00 0.00 N ATOM 293 CA SER A 22 -1.851 8.088 2.029 1.00 0.00 C ATOM 294 C SER A 22 -0.383 7.857 2.375 1.00 0.00 C ATOM 295 O SER A 22 -0.005 6.784 2.847 1.00 0.00 O ATOM 296 CB SER A 22 -2.701 8.030 3.300 1.00 0.00 C ATOM 297 OG SER A 22 -2.771 9.301 3.924 1.00 0.00 O ATOM 0 H SER A 22 -3.170 6.612 1.338 1.00 0.00 H new ATOM 0 HA SER A 22 -1.949 9.076 1.579 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.706 7.686 3.054 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.276 7.304 3.993 1.00 0.00 H new ATOM 0 HG SER A 22 -3.321 9.239 4.733 1.00 0.00 H new ATOM 303 N LYS A 23 0.441 8.872 2.137 1.00 0.00 N ATOM 304 CA LYS A 23 1.868 8.782 2.424 1.00 0.00 C ATOM 305 C LYS A 23 2.122 7.929 3.662 1.00 0.00 C ATOM 306 O LYS A 23 3.072 7.149 3.705 1.00 0.00 O ATOM 307 CB LYS A 23 2.457 10.181 2.625 1.00 0.00 C ATOM 308 CG LYS A 23 3.935 10.174 2.975 1.00 0.00 C ATOM 309 CD LYS A 23 4.803 10.157 1.728 1.00 0.00 C ATOM 310 CE LYS A 23 4.812 11.513 1.038 1.00 0.00 C ATOM 311 NZ LYS A 23 5.816 11.569 -0.061 1.00 0.00 N ATOM 0 H LYS A 23 0.145 9.766 1.746 1.00 0.00 H new ATOM 0 HA LYS A 23 2.355 8.307 1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.311 10.762 1.714 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.907 10.687 3.418 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.172 11.054 3.573 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.161 9.302 3.588 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.822 9.877 1.996 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.435 9.398 1.037 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.821 11.722 0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.030 12.291 1.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.791 12.509 -0.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.765 11.394 0.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.593 10.843 -0.772 1.00 0.00 H new ATOM 325 N GLU A 24 1.265 8.082 4.667 1.00 0.00 N ATOM 326 CA GLU A 24 1.398 7.325 5.906 1.00 0.00 C ATOM 327 C GLU A 24 1.037 5.858 5.688 1.00 0.00 C ATOM 328 O GLU A 24 1.762 4.959 6.113 1.00 0.00 O ATOM 329 CB GLU A 24 0.506 7.924 6.995 1.00 0.00 C ATOM 330 CG GLU A 24 -0.975 7.891 6.655 1.00 0.00 C ATOM 331 CD GLU A 24 -1.831 8.563 7.711 1.00 0.00 C ATOM 332 OE1 GLU A 24 -1.964 9.804 7.667 1.00 0.00 O ATOM 333 OE2 GLU A 24 -2.368 7.847 8.582 1.00 0.00 O ATOM 0 H GLU A 24 0.472 8.723 4.647 1.00 0.00 H new ATOM 0 HA GLU A 24 2.438 7.382 6.227 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.669 7.381 7.926 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.807 8.957 7.172 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.135 8.383 5.696 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.294 6.855 6.539 1.00 0.00 H new ATOM 340 N ALA A 25 -0.089 5.625 5.022 1.00 0.00 N ATOM 341 CA ALA A 25 -0.546 4.268 4.746 1.00 0.00 C ATOM 342 C ALA A 25 0.533 3.460 4.033 1.00 0.00 C ATOM 343 O ALA A 25 0.867 2.350 4.449 1.00 0.00 O ATOM 344 CB ALA A 25 -1.820 4.300 3.914 1.00 0.00 C ATOM 0 H ALA A 25 -0.701 6.358 4.664 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.758 3.781 5.698 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.150 3.280 3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.598 4.833 4.460 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.625 4.809 2.970 1.00 0.00 H new ATOM 350 N SER A 26 1.074 4.022 2.958 1.00 0.00 N ATOM 351 CA SER A 26 2.112 3.351 2.185 1.00 0.00 C ATOM 352 C SER A 26 3.416 3.280 2.973 1.00 0.00 C ATOM 353 O SER A 26 3.934 2.196 3.241 1.00 0.00 O ATOM 354 CB SER A 26 2.344 4.081 0.860 1.00 0.00 C ATOM 355 OG SER A 26 1.124 4.277 0.166 1.00 0.00 O ATOM 0 H SER A 26 0.811 4.941 2.602 1.00 0.00 H new ATOM 0 HA SER A 26 1.776 2.335 1.978 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.817 5.044 1.050 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.031 3.506 0.239 1.00 0.00 H new ATOM 0 HG SER A 26 1.181 5.095 -0.371 1.00 0.00 H new ATOM 361 N ARG A 27 3.941 4.444 3.342 1.00 0.00 N ATOM 362 CA ARG A 27 5.185 4.515 4.099 1.00 0.00 C ATOM 363 C ARG A 27 5.168 3.533 5.267 1.00 0.00 C ATOM 364 O ARG A 27 5.931 2.567 5.289 1.00 0.00 O ATOM 365 CB ARG A 27 5.411 5.936 4.618 1.00 0.00 C ATOM 366 CG ARG A 27 6.683 6.091 5.435 1.00 0.00 C ATOM 367 CD ARG A 27 6.430 5.842 6.913 1.00 0.00 C ATOM 368 NE ARG A 27 7.435 6.482 7.757 1.00 0.00 N ATOM 369 CZ ARG A 27 7.440 7.781 8.039 1.00 0.00 C ATOM 370 NH1 ARG A 27 6.497 8.572 7.547 1.00 0.00 N ATOM 371 NH2 ARG A 27 8.389 8.289 8.814 1.00 0.00 N ATOM 0 H ARG A 27 3.524 5.350 3.129 1.00 0.00 H new ATOM 0 HA ARG A 27 6.003 4.245 3.431 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.447 6.621 3.771 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.558 6.230 5.230 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.437 5.393 5.071 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.085 7.095 5.298 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.442 6.216 7.179 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.427 4.769 7.104 1.00 0.00 H new ATOM 0 HE ARG A 27 8.174 5.900 8.152 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.766 8.184 6.951 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.503 9.569 7.765 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.116 7.683 9.194 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.392 9.286 9.030 1.00 0.00 H new ATOM 385 N GLN A 28 4.293 3.787 6.235 1.00 0.00 N ATOM 386 CA GLN A 28 4.178 2.926 7.406 1.00 0.00 C ATOM 387 C GLN A 28 4.217 1.455 7.006 1.00 0.00 C ATOM 388 O GLN A 28 5.037 0.687 7.508 1.00 0.00 O ATOM 389 CB GLN A 28 2.882 3.228 8.161 1.00 0.00 C ATOM 390 CG GLN A 28 2.889 2.739 9.600 1.00 0.00 C ATOM 391 CD GLN A 28 3.566 3.713 10.545 1.00 0.00 C ATOM 392 OE1 GLN A 28 3.087 4.828 10.753 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.687 3.296 11.122 1.00 0.00 N ATOM 0 H GLN A 28 3.654 4.582 6.231 1.00 0.00 H new ATOM 0 HA GLN A 28 5.027 3.128 8.060 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.708 4.304 8.152 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.048 2.766 7.633 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.863 2.574 9.928 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.398 1.777 9.650 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.048 2.364 10.921 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.187 3.908 11.767 1.00 0.00 H new ATOM 402 N ALA A 29 3.324 1.070 6.100 1.00 0.00 N ATOM 403 CA ALA A 29 3.258 -0.309 5.631 1.00 0.00 C ATOM 404 C ALA A 29 4.640 -0.825 5.245 1.00 0.00 C ATOM 405 O ALA A 29 5.086 -1.864 5.735 1.00 0.00 O ATOM 406 CB ALA A 29 2.303 -0.420 4.452 1.00 0.00 C ATOM 0 H ALA A 29 2.637 1.693 5.676 1.00 0.00 H new ATOM 0 HA ALA A 29 2.884 -0.927 6.447 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.263 -1.455 4.112 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.307 -0.101 4.759 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.653 0.216 3.639 1.00 0.00 H new ATOM 412 N LEU A 30 5.315 -0.094 4.365 1.00 0.00 N ATOM 413 CA LEU A 30 6.647 -0.478 3.912 1.00 0.00 C ATOM 414 C LEU A 30 7.557 -0.788 5.097 1.00 0.00 C ATOM 415 O LEU A 30 8.179 -1.848 5.154 1.00 0.00 O ATOM 416 CB LEU A 30 7.260 0.637 3.062 1.00 0.00 C ATOM 417 CG LEU A 30 6.834 0.673 1.594 1.00 0.00 C ATOM 418 CD1 LEU A 30 6.888 2.095 1.058 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.712 -0.248 0.761 1.00 0.00 C ATOM 0 H LEU A 30 4.961 0.768 3.951 1.00 0.00 H new ATOM 0 HA LEU A 30 6.552 -1.378 3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.006 1.595 3.517 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.345 0.543 3.102 1.00 0.00 H new ATOM 0 HG LEU A 30 5.805 0.320 1.525 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.582 2.101 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.215 2.728 1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.906 2.476 1.140 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.394 -0.209 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.751 0.074 0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.621 -1.269 1.130 1.00 0.00 H new ATOM 431 N MET A 31 7.626 0.144 6.042 1.00 0.00 N ATOM 432 CA MET A 31 8.456 -0.032 7.228 1.00 0.00 C ATOM 433 C MET A 31 8.071 -1.303 7.978 1.00 0.00 C ATOM 434 O MET A 31 8.922 -1.968 8.569 1.00 0.00 O ATOM 435 CB MET A 31 8.325 1.180 8.153 1.00 0.00 C ATOM 436 CG MET A 31 8.619 2.503 7.466 1.00 0.00 C ATOM 437 SD MET A 31 9.282 3.741 8.598 1.00 0.00 S ATOM 438 CE MET A 31 8.075 3.673 9.919 1.00 0.00 C ATOM 0 H MET A 31 7.118 1.028 6.010 1.00 0.00 H new ATOM 0 HA MET A 31 9.493 -0.123 6.905 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.314 1.208 8.560 1.00 0.00 H new ATOM 0 HB3 MET A 31 9.005 1.059 8.996 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.331 2.338 6.657 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.704 2.884 7.013 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.221 4.520 10.589 1.00 0.00 H new ATOM 0 HE2 MET A 31 7.071 3.713 9.497 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.197 2.744 10.476 1.00 0.00 H new ATOM 448 N ASP A 32 6.785 -1.634 7.950 1.00 0.00 N ATOM 449 CA ASP A 32 6.288 -2.827 8.627 1.00 0.00 C ATOM 450 C ASP A 32 6.679 -4.088 7.863 1.00 0.00 C ATOM 451 O ASP A 32 7.064 -5.093 8.460 1.00 0.00 O ATOM 452 CB ASP A 32 4.768 -2.757 8.777 1.00 0.00 C ATOM 453 CG ASP A 32 4.343 -2.041 10.044 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.718 -0.861 10.212 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.637 -2.659 10.868 1.00 0.00 O ATOM 0 H ASP A 32 6.068 -1.094 7.466 1.00 0.00 H new ATOM 0 HA ASP A 32 6.742 -2.869 9.617 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.344 -2.244 7.914 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.359 -3.767 8.780 1.00 0.00 H new ATOM 460 N ASN A 33 6.577 -4.028 6.539 1.00 0.00 N ATOM 461 CA ASN A 33 6.918 -5.166 5.694 1.00 0.00 C ATOM 462 C ASN A 33 8.409 -5.175 5.369 1.00 0.00 C ATOM 463 O ASN A 33 8.897 -6.061 4.669 1.00 0.00 O ATOM 464 CB ASN A 33 6.103 -5.129 4.399 1.00 0.00 C ATOM 465 CG ASN A 33 4.611 -5.231 4.652 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.052 -6.326 4.700 1.00 0.00 O ATOM 467 ND2 ASN A 33 3.959 -4.085 4.816 1.00 0.00 N ATOM 0 H ASN A 33 6.261 -3.203 6.029 1.00 0.00 H new ATOM 0 HA ASN A 33 6.678 -6.078 6.241 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.316 -4.203 3.865 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.416 -5.949 3.752 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.954 -4.090 4.990 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.464 -3.200 4.768 1.00 0.00 H new ATOM 474 N GLY A 34 9.127 -4.181 5.884 1.00 0.00 N ATOM 475 CA GLY A 34 10.554 -4.093 5.638 1.00 0.00 C ATOM 476 C GLY A 34 10.874 -3.456 4.301 1.00 0.00 C ATOM 477 O GLY A 34 11.500 -4.078 3.443 1.00 0.00 O ATOM 0 H GLY A 34 8.746 -3.436 6.467 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.022 -3.514 6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 34 10.988 -5.092 5.674 1.00 0.00 H new ATOM 481 N ASN A 35 10.443 -2.212 4.121 1.00 0.00 N ATOM 482 CA ASN A 35 10.686 -1.491 2.877 1.00 0.00 C ATOM 483 C ASN A 35 10.336 -2.356 1.670 1.00 0.00 C ATOM 484 O ASN A 35 10.938 -2.225 0.605 1.00 0.00 O ATOM 485 CB ASN A 35 12.148 -1.049 2.796 1.00 0.00 C ATOM 486 CG ASN A 35 12.634 -0.419 4.087 1.00 0.00 C ATOM 487 OD1 ASN A 35 12.762 -1.092 5.110 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.908 0.880 4.045 1.00 0.00 N ATOM 0 H ASN A 35 9.924 -1.682 4.821 1.00 0.00 H new ATOM 0 HA ASN A 35 10.046 -0.608 2.867 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.772 -1.910 2.558 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.264 -0.335 1.980 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.239 1.359 4.883 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.787 1.399 3.175 1.00 0.00 H new ATOM 495 N ASN A 36 9.360 -3.241 1.846 1.00 0.00 N ATOM 496 CA ASN A 36 8.930 -4.128 0.771 1.00 0.00 C ATOM 497 C ASN A 36 7.958 -3.417 -0.165 1.00 0.00 C ATOM 498 O ASN A 36 6.780 -3.252 0.155 1.00 0.00 O ATOM 499 CB ASN A 36 8.274 -5.383 1.349 1.00 0.00 C ATOM 500 CG ASN A 36 8.469 -6.598 0.463 1.00 0.00 C ATOM 501 OD1 ASN A 36 9.029 -7.608 0.890 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.008 -6.505 -0.778 1.00 0.00 N ATOM 0 H ASN A 36 8.852 -3.363 2.722 1.00 0.00 H new ATOM 0 HA ASN A 36 9.811 -4.418 0.198 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.691 -5.586 2.336 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.208 -5.203 1.484 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.111 -7.290 -1.421 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.550 -5.648 -1.089 1.00 0.00 H new ATOM 509 N LEU A 37 8.458 -3.000 -1.323 1.00 0.00 N ATOM 510 CA LEU A 37 7.633 -2.307 -2.307 1.00 0.00 C ATOM 511 C LEU A 37 6.352 -3.086 -2.589 1.00 0.00 C ATOM 512 O LEU A 37 5.252 -2.542 -2.500 1.00 0.00 O ATOM 513 CB LEU A 37 8.416 -2.103 -3.605 1.00 0.00 C ATOM 514 CG LEU A 37 7.621 -1.553 -4.790 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.061 -0.178 -4.464 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.492 -1.495 -6.036 1.00 0.00 C ATOM 0 H LEU A 37 9.430 -3.129 -1.604 1.00 0.00 H new ATOM 0 HA LEU A 37 7.362 -1.334 -1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.245 -1.424 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.851 -3.059 -3.897 1.00 0.00 H new ATOM 0 HG LEU A 37 6.786 -2.226 -4.986 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.498 0.198 -5.319 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.402 -0.249 -3.599 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.881 0.505 -4.241 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.910 -1.101 -6.869 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.347 -0.845 -5.852 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.844 -2.497 -6.281 1.00 0.00 H new ATOM 528 N GLU A 38 6.504 -4.362 -2.928 1.00 0.00 N ATOM 529 CA GLU A 38 5.359 -5.216 -3.221 1.00 0.00 C ATOM 530 C GLU A 38 4.497 -5.416 -1.978 1.00 0.00 C ATOM 531 O GLU A 38 3.369 -4.930 -1.907 1.00 0.00 O ATOM 532 CB GLU A 38 5.828 -6.571 -3.755 1.00 0.00 C ATOM 533 CG GLU A 38 5.990 -6.608 -5.265 1.00 0.00 C ATOM 534 CD GLU A 38 7.063 -7.581 -5.713 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.173 -8.664 -5.101 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.792 -7.261 -6.675 1.00 0.00 O ATOM 0 H GLU A 38 7.408 -4.827 -3.007 1.00 0.00 H new ATOM 0 HA GLU A 38 4.756 -4.723 -3.984 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.780 -6.825 -3.290 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.113 -7.337 -3.456 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.040 -6.885 -5.722 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.237 -5.609 -5.625 1.00 0.00 H new ATOM 543 N ALA A 39 5.038 -6.137 -1.001 1.00 0.00 N ATOM 544 CA ALA A 39 4.320 -6.401 0.240 1.00 0.00 C ATOM 545 C ALA A 39 3.532 -5.176 0.690 1.00 0.00 C ATOM 546 O ALA A 39 2.377 -5.285 1.101 1.00 0.00 O ATOM 547 CB ALA A 39 5.290 -6.836 1.328 1.00 0.00 C ATOM 0 H ALA A 39 5.970 -6.548 -1.045 1.00 0.00 H new ATOM 0 HA ALA A 39 3.611 -7.208 0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.740 -7.030 2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.805 -7.744 1.015 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.021 -6.046 1.501 1.00 0.00 H new ATOM 553 N ALA A 40 4.165 -4.009 0.612 1.00 0.00 N ATOM 554 CA ALA A 40 3.522 -2.763 1.010 1.00 0.00 C ATOM 555 C ALA A 40 2.059 -2.738 0.580 1.00 0.00 C ATOM 556 O ALA A 40 1.155 -2.745 1.417 1.00 0.00 O ATOM 557 CB ALA A 40 4.267 -1.574 0.423 1.00 0.00 C ATOM 0 H ALA A 40 5.122 -3.901 0.277 1.00 0.00 H new ATOM 0 HA ALA A 40 3.555 -2.697 2.098 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.776 -0.650 0.728 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.295 -1.575 0.784 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.264 -1.644 -0.665 1.00 0.00 H new ATOM 563 N LEU A 41 1.833 -2.708 -0.729 1.00 0.00 N ATOM 564 CA LEU A 41 0.478 -2.681 -1.270 1.00 0.00 C ATOM 565 C LEU A 41 -0.381 -3.773 -0.642 1.00 0.00 C ATOM 566 O LEU A 41 -1.419 -3.493 -0.044 1.00 0.00 O ATOM 567 CB LEU A 41 0.512 -2.854 -2.790 1.00 0.00 C ATOM 568 CG LEU A 41 0.851 -1.602 -3.600 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.560 -1.979 -4.892 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.408 -0.800 -3.895 1.00 0.00 C ATOM 0 H LEU A 41 2.569 -2.702 -1.435 1.00 0.00 H new ATOM 0 HA LEU A 41 0.036 -1.714 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.241 -3.627 -3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.461 -3.221 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 41 1.523 -0.980 -3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.794 -1.076 -5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.483 -2.510 -4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.912 -2.622 -5.488 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.147 0.087 -4.472 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.104 -1.413 -4.467 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.875 -0.499 -2.958 1.00 0.00 H new ATOM 582 N ASN A 42 0.060 -5.019 -0.780 1.00 0.00 N ATOM 583 CA ASN A 42 -0.668 -6.154 -0.224 1.00 0.00 C ATOM 584 C ASN A 42 -1.352 -5.773 1.085 1.00 0.00 C ATOM 585 O ASN A 42 -2.542 -6.026 1.273 1.00 0.00 O ATOM 586 CB ASN A 42 0.281 -7.332 0.007 1.00 0.00 C ATOM 587 CG ASN A 42 1.034 -7.722 -1.249 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.671 -8.680 -1.932 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.091 -6.980 -1.560 1.00 0.00 N ATOM 0 H ASN A 42 0.918 -5.268 -1.272 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.434 -6.449 -0.941 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.994 -7.072 0.789 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.289 -8.189 0.367 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.638 -7.195 -2.394 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.356 -6.195 -0.965 1.00 0.00 H new ATOM 596 N VAL A 43 -0.592 -5.162 1.988 1.00 0.00 N ATOM 597 CA VAL A 43 -1.124 -4.744 3.280 1.00 0.00 C ATOM 598 C VAL A 43 -2.197 -3.674 3.111 1.00 0.00 C ATOM 599 O VAL A 43 -3.247 -3.725 3.754 1.00 0.00 O ATOM 600 CB VAL A 43 -0.012 -4.200 4.196 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.602 -3.660 5.490 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.019 -5.282 4.481 1.00 0.00 C ATOM 0 H VAL A 43 0.395 -4.945 1.849 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.565 -5.627 3.742 1.00 0.00 H new ATOM 0 HB VAL A 43 0.488 -3.379 3.683 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.199 -3.280 6.124 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.299 -2.853 5.263 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.129 -4.459 6.011 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.798 -4.881 5.130 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.535 -6.125 4.974 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.464 -5.616 3.544 1.00 0.00 H new ATOM 612 N LEU A 44 -1.927 -2.705 2.243 1.00 0.00 N ATOM 613 CA LEU A 44 -2.870 -1.622 1.988 1.00 0.00 C ATOM 614 C LEU A 44 -4.176 -2.160 1.411 1.00 0.00 C ATOM 615 O LEU A 44 -5.259 -1.677 1.743 1.00 0.00 O ATOM 616 CB LEU A 44 -2.257 -0.601 1.028 1.00 0.00 C ATOM 617 CG LEU A 44 -1.062 0.189 1.562 1.00 0.00 C ATOM 618 CD1 LEU A 44 -0.124 0.569 0.427 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.531 1.430 2.307 1.00 0.00 C ATOM 0 H LEU A 44 -1.063 -2.647 1.704 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.089 -1.133 2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.946 -1.124 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.034 0.106 0.737 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.516 -0.444 2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.721 1.131 0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.240 -0.334 -0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.659 1.184 -0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.666 1.979 2.680 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.101 2.067 1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.162 1.134 3.145 1.00 0.00 H new ATOM 631 N LEU A 45 -4.065 -3.164 0.548 1.00 0.00 N ATOM 632 CA LEU A 45 -5.237 -3.770 -0.075 1.00 0.00 C ATOM 633 C LEU A 45 -5.974 -4.669 0.913 1.00 0.00 C ATOM 634 O LEU A 45 -7.162 -4.478 1.177 1.00 0.00 O ATOM 635 CB LEU A 45 -4.824 -4.577 -1.307 1.00 0.00 C ATOM 636 CG LEU A 45 -4.005 -3.827 -2.358 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.340 -4.804 -3.314 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.885 -2.847 -3.120 1.00 0.00 C ATOM 0 H LEU A 45 -3.176 -3.576 0.264 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.910 -2.970 -0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.247 -5.440 -0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.726 -4.961 -1.784 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.225 -3.263 -1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.762 -4.252 -4.055 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.677 -5.465 -2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.103 -5.397 -3.818 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.286 -2.322 -3.864 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.688 -3.390 -3.619 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.313 -2.125 -2.424 1.00 0.00 H new ATOM 650 N THR A 46 -5.261 -5.650 1.458 1.00 0.00 N ATOM 651 CA THR A 46 -5.847 -6.577 2.418 1.00 0.00 C ATOM 652 C THR A 46 -6.690 -5.840 3.451 1.00 0.00 C ATOM 653 O THR A 46 -7.836 -6.210 3.710 1.00 0.00 O ATOM 654 CB THR A 46 -4.761 -7.393 3.145 1.00 0.00 C ATOM 655 OG1 THR A 46 -3.684 -6.535 3.537 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.232 -8.506 2.253 1.00 0.00 C ATOM 0 H THR A 46 -4.277 -5.823 1.251 1.00 0.00 H new ATOM 0 HA THR A 46 -6.484 -7.257 1.852 1.00 0.00 H new ATOM 0 HB THR A 46 -5.208 -7.842 4.032 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.105 -6.363 2.765 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.467 -9.068 2.788 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.049 -9.174 1.981 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.801 -8.074 1.350 1.00 0.00 H new