USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=8 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+ 165:sc= -0.012 (180deg=-0.166) USER MOD Single : A 15 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-0.6) USER MOD Single : A 17 THR OG1 : rot -31:sc= 0.803 USER MOD Single : A 19 MET CE :methyl -136:sc= -8.38! (180deg=-11.8!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 131:sc= -0.673 (180deg=-1.29) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 MET CE :methyl 159:sc= 0 (180deg=-0.541) USER MOD Single : A 33 ASN : amide:sc= -3.51! C(o=-3.5!,f=-7.2!) USER MOD Single : A 35 ASN : amide:sc= -0.638 K(o=-0.64,f=-3.5!) USER MOD Single : A 36 ASN : amide:sc= -3.23! C(o=-3.2!,f=-4.8!) USER MOD Single : A 42 ASN : amide:sc= -8.26! K(o=-8.3!,f=-2.6) USER MOD Single : A 46 THR OG1 : rot -86:sc= 0.656 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.602 4.202 5.748 1.00 0.00 N ATOM 67 CA VAL A 8 10.906 3.699 4.570 1.00 0.00 C ATOM 68 C VAL A 8 11.668 4.038 3.294 1.00 0.00 C ATOM 69 O VAL A 8 12.276 5.103 3.187 1.00 0.00 O ATOM 70 CB VAL A 8 9.480 4.274 4.471 1.00 0.00 C ATOM 71 CG1 VAL A 8 9.514 5.795 4.514 1.00 0.00 C ATOM 72 CG2 VAL A 8 8.794 3.783 3.206 1.00 0.00 C ATOM 0 HA VAL A 8 10.846 2.616 4.677 1.00 0.00 H new ATOM 0 HB VAL A 8 8.905 3.923 5.328 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.498 6.184 4.443 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.963 6.123 5.452 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.105 6.169 3.678 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.788 4.199 3.153 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.366 4.103 2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.736 2.695 3.223 1.00 0.00 H new ATOM 82 N ASP A 9 11.631 3.126 2.329 1.00 0.00 N ATOM 83 CA ASP A 9 12.318 3.329 1.059 1.00 0.00 C ATOM 84 C ASP A 9 11.512 4.247 0.146 1.00 0.00 C ATOM 85 O ASP A 9 10.618 3.797 -0.570 1.00 0.00 O ATOM 86 CB ASP A 9 12.562 1.987 0.366 1.00 0.00 C ATOM 87 CG ASP A 9 13.290 2.141 -0.954 1.00 0.00 C ATOM 88 OD1 ASP A 9 13.949 3.183 -1.150 1.00 0.00 O ATOM 89 OD2 ASP A 9 13.199 1.220 -1.793 1.00 0.00 O ATOM 0 H ASP A 9 11.133 2.239 2.402 1.00 0.00 H new ATOM 0 HA ASP A 9 13.278 3.802 1.265 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.143 1.342 1.025 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.607 1.491 0.195 1.00 0.00 H new ATOM 94 N GLU A 10 11.833 5.537 0.178 1.00 0.00 N ATOM 95 CA GLU A 10 11.137 6.518 -0.645 1.00 0.00 C ATOM 96 C GLU A 10 10.775 5.928 -2.006 1.00 0.00 C ATOM 97 O GLU A 10 9.612 5.935 -2.409 1.00 0.00 O ATOM 98 CB GLU A 10 12.002 7.766 -0.832 1.00 0.00 C ATOM 99 CG GLU A 10 11.758 8.838 0.217 1.00 0.00 C ATOM 100 CD GLU A 10 12.993 9.673 0.496 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.616 10.153 -0.475 1.00 0.00 O ATOM 102 OE2 GLU A 10 13.337 9.846 1.684 1.00 0.00 O ATOM 0 H GLU A 10 12.571 5.926 0.765 1.00 0.00 H new ATOM 0 HA GLU A 10 10.216 6.797 -0.132 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.053 7.477 -0.806 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.811 8.186 -1.820 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.951 9.490 -0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.426 8.367 1.142 1.00 0.00 H new ATOM 109 N LYS A 11 11.781 5.419 -2.709 1.00 0.00 N ATOM 110 CA LYS A 11 11.571 4.825 -4.024 1.00 0.00 C ATOM 111 C LYS A 11 10.340 3.924 -4.024 1.00 0.00 C ATOM 112 O LYS A 11 9.529 3.966 -4.948 1.00 0.00 O ATOM 113 CB LYS A 11 12.804 4.022 -4.445 1.00 0.00 C ATOM 114 CG LYS A 11 13.938 4.882 -4.975 1.00 0.00 C ATOM 115 CD LYS A 11 14.428 5.867 -3.926 1.00 0.00 C ATOM 116 CE LYS A 11 15.547 6.744 -4.465 1.00 0.00 C ATOM 117 NZ LYS A 11 15.023 7.986 -5.097 1.00 0.00 N ATOM 0 H LYS A 11 12.750 5.406 -2.390 1.00 0.00 H new ATOM 0 HA LYS A 11 11.408 5.632 -4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.163 3.449 -3.590 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.515 3.304 -5.212 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.764 4.244 -5.290 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.601 5.426 -5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.599 6.494 -3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.781 5.322 -3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.225 7.008 -3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.129 6.182 -5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.817 8.557 -5.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.396 7.735 -5.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.489 8.535 -4.393 1.00 0.00 H new ATOM 131 N ALA A 12 10.208 3.111 -2.981 1.00 0.00 N ATOM 132 CA ALA A 12 9.074 2.203 -2.859 1.00 0.00 C ATOM 133 C ALA A 12 7.826 2.943 -2.390 1.00 0.00 C ATOM 134 O ALA A 12 6.716 2.662 -2.846 1.00 0.00 O ATOM 135 CB ALA A 12 9.407 1.068 -1.903 1.00 0.00 C ATOM 0 H ALA A 12 10.872 3.063 -2.208 1.00 0.00 H new ATOM 0 HA ALA A 12 8.868 1.785 -3.844 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.551 0.398 -1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.267 0.514 -2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.642 1.477 -0.920 1.00 0.00 H new ATOM 141 N LEU A 13 8.013 3.890 -1.477 1.00 0.00 N ATOM 142 CA LEU A 13 6.901 4.671 -0.946 1.00 0.00 C ATOM 143 C LEU A 13 6.169 5.406 -2.063 1.00 0.00 C ATOM 144 O LEU A 13 4.962 5.240 -2.244 1.00 0.00 O ATOM 145 CB LEU A 13 7.407 5.673 0.094 1.00 0.00 C ATOM 146 CG LEU A 13 6.441 6.797 0.468 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.542 6.367 1.617 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.207 8.060 0.832 1.00 0.00 C ATOM 0 H LEU A 13 8.924 4.136 -1.089 1.00 0.00 H new ATOM 0 HA LEU A 13 6.201 3.984 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.665 5.126 1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.327 6.121 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 13 5.813 7.014 -0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.861 7.180 1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.966 5.490 1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.153 6.123 2.486 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.503 8.849 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.860 7.858 1.681 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.808 8.379 -0.020 1.00 0.00 H new ATOM 160 N LYS A 14 6.907 6.218 -2.813 1.00 0.00 N ATOM 161 CA LYS A 14 6.329 6.977 -3.916 1.00 0.00 C ATOM 162 C LYS A 14 5.612 6.054 -4.895 1.00 0.00 C ATOM 163 O LYS A 14 4.413 6.196 -5.133 1.00 0.00 O ATOM 164 CB LYS A 14 7.420 7.765 -4.646 1.00 0.00 C ATOM 165 CG LYS A 14 6.879 8.743 -5.674 1.00 0.00 C ATOM 166 CD LYS A 14 6.170 9.913 -5.012 1.00 0.00 C ATOM 167 CE LYS A 14 7.161 10.882 -4.384 1.00 0.00 C ATOM 168 NZ LYS A 14 7.928 11.635 -5.415 1.00 0.00 N ATOM 0 H LYS A 14 7.907 6.367 -2.677 1.00 0.00 H new ATOM 0 HA LYS A 14 5.600 7.674 -3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.013 8.312 -3.913 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.092 7.065 -5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.698 9.114 -6.290 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.187 8.227 -6.340 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.564 10.438 -5.751 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.488 9.541 -4.247 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.627 11.584 -3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.853 10.332 -3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.398 12.450 -4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.644 11.011 -5.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.278 11.971 -6.155 1.00 0.00 H new ATOM 182 N HIS A 15 6.355 5.106 -5.460 1.00 0.00 N ATOM 183 CA HIS A 15 5.789 4.158 -6.412 1.00 0.00 C ATOM 184 C HIS A 15 4.383 3.739 -5.992 1.00 0.00 C ATOM 185 O HIS A 15 3.524 3.480 -6.835 1.00 0.00 O ATOM 186 CB HIS A 15 6.686 2.926 -6.532 1.00 0.00 C ATOM 187 CG HIS A 15 6.243 1.962 -7.590 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.573 2.102 -8.921 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.493 0.838 -7.506 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.044 1.108 -9.611 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.384 0.326 -8.775 1.00 0.00 N ATOM 0 H HIS A 15 7.349 4.975 -5.275 1.00 0.00 H new ATOM 0 HA HIS A 15 5.728 4.650 -7.383 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.704 3.248 -6.749 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.713 2.411 -5.572 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.061 0.422 -6.608 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.135 0.960 -10.677 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.876 -0.521 -9.031 1.00 0.00 H new ATOM 200 N ILE A 16 4.157 3.674 -4.684 1.00 0.00 N ATOM 201 CA ILE A 16 2.856 3.287 -4.153 1.00 0.00 C ATOM 202 C ILE A 16 1.894 4.470 -4.138 1.00 0.00 C ATOM 203 O ILE A 16 0.830 4.428 -4.757 1.00 0.00 O ATOM 204 CB ILE A 16 2.976 2.720 -2.726 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.828 1.449 -2.729 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.597 2.438 -2.150 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.407 1.106 -1.374 1.00 0.00 C ATOM 0 H ILE A 16 4.858 3.884 -3.973 1.00 0.00 H new ATOM 0 HA ILE A 16 2.465 2.512 -4.812 1.00 0.00 H new ATOM 0 HB ILE A 16 3.466 3.462 -2.096 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.219 0.614 -3.077 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.643 1.569 -3.443 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.699 2.038 -1.141 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.020 3.362 -2.117 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.082 1.711 -2.778 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.999 0.194 -1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.042 1.923 -1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.597 0.953 -0.660 1.00 0.00 H new ATOM 219 N THR A 17 2.275 5.527 -3.428 1.00 0.00 N ATOM 220 CA THR A 17 1.448 6.723 -3.333 1.00 0.00 C ATOM 221 C THR A 17 0.889 7.115 -4.696 1.00 0.00 C ATOM 222 O THR A 17 -0.178 7.720 -4.788 1.00 0.00 O ATOM 223 CB THR A 17 2.241 7.910 -2.755 1.00 0.00 C ATOM 224 OG1 THR A 17 3.261 8.313 -3.675 1.00 0.00 O ATOM 225 CG2 THR A 17 2.872 7.542 -1.420 1.00 0.00 C ATOM 0 H THR A 17 3.152 5.579 -2.910 1.00 0.00 H new ATOM 0 HA THR A 17 0.624 6.485 -2.661 1.00 0.00 H new ATOM 0 HB THR A 17 1.549 8.737 -2.596 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.567 7.535 -4.186 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.427 8.396 -1.032 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.091 7.265 -0.712 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.551 6.701 -1.558 1.00 0.00 H new ATOM 233 N GLU A 18 1.618 6.766 -5.752 1.00 0.00 N ATOM 234 CA GLU A 18 1.194 7.083 -7.110 1.00 0.00 C ATOM 235 C GLU A 18 -0.146 6.426 -7.429 1.00 0.00 C ATOM 236 O GLU A 18 -1.053 7.067 -7.959 1.00 0.00 O ATOM 237 CB GLU A 18 2.251 6.626 -8.118 1.00 0.00 C ATOM 238 CG GLU A 18 3.543 7.423 -8.048 1.00 0.00 C ATOM 239 CD GLU A 18 4.561 6.973 -9.078 1.00 0.00 C ATOM 240 OE1 GLU A 18 4.276 7.098 -10.287 1.00 0.00 O ATOM 241 OE2 GLU A 18 5.642 6.496 -8.674 1.00 0.00 O ATOM 0 H GLU A 18 2.504 6.264 -5.693 1.00 0.00 H new ATOM 0 HA GLU A 18 1.076 8.164 -7.183 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.474 5.573 -7.946 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.839 6.705 -9.124 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.322 8.480 -8.198 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.973 7.325 -7.051 1.00 0.00 H new ATOM 248 N MET A 19 -0.262 5.143 -7.102 1.00 0.00 N ATOM 249 CA MET A 19 -1.491 4.399 -7.352 1.00 0.00 C ATOM 250 C MET A 19 -2.677 5.059 -6.656 1.00 0.00 C ATOM 251 O MET A 19 -3.823 4.897 -7.074 1.00 0.00 O ATOM 252 CB MET A 19 -1.344 2.953 -6.874 1.00 0.00 C ATOM 253 CG MET A 19 -0.730 2.029 -7.914 1.00 0.00 C ATOM 254 SD MET A 19 -0.267 0.426 -7.231 1.00 0.00 S ATOM 255 CE MET A 19 1.324 0.813 -6.506 1.00 0.00 C ATOM 0 H MET A 19 0.480 4.597 -6.664 1.00 0.00 H new ATOM 0 HA MET A 19 -1.675 4.401 -8.426 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.727 2.937 -5.976 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.325 2.570 -6.594 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.440 1.882 -8.728 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.152 2.505 -8.343 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.035 0.023 -6.746 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.686 1.760 -6.906 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.221 0.892 -5.424 1.00 0.00 H new ATOM 265 N GLY A 20 -2.394 5.803 -5.591 1.00 0.00 N ATOM 266 CA GLY A 20 -3.448 6.475 -4.854 1.00 0.00 C ATOM 267 C GLY A 20 -3.508 6.042 -3.403 1.00 0.00 C ATOM 268 O GLY A 20 -4.500 5.461 -2.960 1.00 0.00 O ATOM 0 H GLY A 20 -1.453 5.952 -5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.291 7.552 -4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.407 6.271 -5.331 1.00 0.00 H new ATOM 272 N PHE A 21 -2.443 6.322 -2.659 1.00 0.00 N ATOM 273 CA PHE A 21 -2.377 5.956 -1.249 1.00 0.00 C ATOM 274 C PHE A 21 -1.849 7.115 -0.410 1.00 0.00 C ATOM 275 O PHE A 21 -1.108 7.966 -0.903 1.00 0.00 O ATOM 276 CB PHE A 21 -1.484 4.727 -1.061 1.00 0.00 C ATOM 277 CG PHE A 21 -2.171 3.432 -1.386 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.942 2.783 -0.435 1.00 0.00 C ATOM 279 CD2 PHE A 21 -2.044 2.862 -2.643 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.575 1.591 -0.731 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.676 1.670 -2.945 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.441 1.033 -1.987 1.00 0.00 C ATOM 0 H PHE A 21 -1.614 6.801 -3.009 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.386 5.718 -0.913 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.601 4.829 -1.692 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.136 4.695 -0.029 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.049 3.214 0.549 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.445 3.354 -3.395 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.174 1.096 0.019 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.572 1.237 -3.929 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.933 0.100 -2.220 1.00 0.00 H new ATOM 292 N SER A 22 -2.236 7.142 0.862 1.00 0.00 N ATOM 293 CA SER A 22 -1.806 8.199 1.769 1.00 0.00 C ATOM 294 C SER A 22 -0.338 8.026 2.149 1.00 0.00 C ATOM 295 O SER A 22 0.053 7.005 2.713 1.00 0.00 O ATOM 296 CB SER A 22 -2.673 8.202 3.030 1.00 0.00 C ATOM 297 OG SER A 22 -3.806 9.037 2.867 1.00 0.00 O ATOM 0 H SER A 22 -2.846 6.444 1.287 1.00 0.00 H new ATOM 0 HA SER A 22 -1.920 9.153 1.255 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.996 7.186 3.256 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.083 8.545 3.880 1.00 0.00 H new ATOM 0 HG SER A 22 -4.345 9.021 3.685 1.00 0.00 H new ATOM 303 N LYS A 23 0.470 9.032 1.834 1.00 0.00 N ATOM 304 CA LYS A 23 1.895 8.995 2.141 1.00 0.00 C ATOM 305 C LYS A 23 2.144 8.320 3.486 1.00 0.00 C ATOM 306 O LYS A 23 3.003 7.447 3.603 1.00 0.00 O ATOM 307 CB LYS A 23 2.472 10.412 2.154 1.00 0.00 C ATOM 308 CG LYS A 23 3.956 10.467 1.835 1.00 0.00 C ATOM 309 CD LYS A 23 4.490 11.888 1.910 1.00 0.00 C ATOM 310 CE LYS A 23 5.945 11.960 1.474 1.00 0.00 C ATOM 311 NZ LYS A 23 6.827 11.137 2.346 1.00 0.00 N ATOM 0 H LYS A 23 0.162 9.884 1.366 1.00 0.00 H new ATOM 0 HA LYS A 23 2.394 8.414 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.931 11.022 1.431 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.303 10.855 3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.503 9.834 2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.130 10.064 0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.887 12.538 1.277 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.396 12.260 2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.032 11.618 0.443 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.279 12.997 1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.439 10.538 1.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.416 11.762 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.243 10.535 2.961 1.00 0.00 H new ATOM 325 N GLU A 24 1.385 8.731 4.498 1.00 0.00 N ATOM 326 CA GLU A 24 1.524 8.164 5.835 1.00 0.00 C ATOM 327 C GLU A 24 1.239 6.665 5.823 1.00 0.00 C ATOM 328 O GLU A 24 2.030 5.868 6.325 1.00 0.00 O ATOM 329 CB GLU A 24 0.579 8.867 6.811 1.00 0.00 C ATOM 330 CG GLU A 24 0.829 8.506 8.266 1.00 0.00 C ATOM 331 CD GLU A 24 -0.172 9.149 9.207 1.00 0.00 C ATOM 332 OE1 GLU A 24 -0.003 10.345 9.524 1.00 0.00 O ATOM 333 OE2 GLU A 24 -1.123 8.457 9.625 1.00 0.00 O ATOM 0 H GLU A 24 0.669 9.453 4.418 1.00 0.00 H new ATOM 0 HA GLU A 24 2.552 8.317 6.162 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.682 9.945 6.690 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.450 8.614 6.554 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.786 7.423 8.380 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.836 8.816 8.546 1.00 0.00 H new ATOM 340 N ALA A 25 0.102 6.290 5.246 1.00 0.00 N ATOM 341 CA ALA A 25 -0.288 4.888 5.167 1.00 0.00 C ATOM 342 C ALA A 25 0.809 4.048 4.523 1.00 0.00 C ATOM 343 O ALA A 25 1.220 3.023 5.067 1.00 0.00 O ATOM 344 CB ALA A 25 -1.589 4.745 4.391 1.00 0.00 C ATOM 0 H ALA A 25 -0.565 6.938 4.826 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.441 4.522 6.182 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.868 3.693 4.340 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.377 5.305 4.895 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.455 5.134 3.382 1.00 0.00 H new ATOM 350 N SER A 26 1.279 4.488 3.360 1.00 0.00 N ATOM 351 CA SER A 26 2.327 3.774 2.639 1.00 0.00 C ATOM 352 C SER A 26 3.598 3.683 3.478 1.00 0.00 C ATOM 353 O SER A 26 4.158 2.602 3.660 1.00 0.00 O ATOM 354 CB SER A 26 2.628 4.472 1.311 1.00 0.00 C ATOM 355 OG SER A 26 1.536 4.355 0.415 1.00 0.00 O ATOM 0 H SER A 26 0.951 5.335 2.897 1.00 0.00 H new ATOM 0 HA SER A 26 1.972 2.763 2.438 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.844 5.525 1.491 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.520 4.036 0.861 1.00 0.00 H new ATOM 0 HG SER A 26 1.752 4.810 -0.425 1.00 0.00 H new ATOM 361 N ARG A 27 4.048 4.825 3.986 1.00 0.00 N ATOM 362 CA ARG A 27 5.253 4.876 4.804 1.00 0.00 C ATOM 363 C ARG A 27 5.250 3.760 5.846 1.00 0.00 C ATOM 364 O ARG A 27 6.171 2.945 5.898 1.00 0.00 O ATOM 365 CB ARG A 27 5.369 6.235 5.497 1.00 0.00 C ATOM 366 CG ARG A 27 6.638 6.394 6.318 1.00 0.00 C ATOM 367 CD ARG A 27 6.577 7.628 7.205 1.00 0.00 C ATOM 368 NE ARG A 27 5.955 7.344 8.495 1.00 0.00 N ATOM 369 CZ ARG A 27 6.509 6.573 9.424 1.00 0.00 C ATOM 370 NH1 ARG A 27 7.691 6.013 9.207 1.00 0.00 N ATOM 371 NH2 ARG A 27 5.881 6.362 10.574 1.00 0.00 N ATOM 0 H ARG A 27 3.596 5.728 3.845 1.00 0.00 H new ATOM 0 HA ARG A 27 6.113 4.736 4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.333 7.022 4.743 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.506 6.377 6.147 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.787 5.508 6.935 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.497 6.466 5.651 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.585 8.010 7.365 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.016 8.412 6.697 1.00 0.00 H new ATOM 0 HE ARG A 27 5.045 7.760 8.694 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.177 6.174 8.325 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.114 5.421 9.922 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.972 6.792 10.745 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.307 5.770 11.287 1.00 0.00 H new ATOM 385 N GLN A 28 4.210 3.732 6.672 1.00 0.00 N ATOM 386 CA GLN A 28 4.089 2.718 7.713 1.00 0.00 C ATOM 387 C GLN A 28 4.062 1.318 7.108 1.00 0.00 C ATOM 388 O GLN A 28 4.863 0.458 7.473 1.00 0.00 O ATOM 389 CB GLN A 28 2.823 2.953 8.539 1.00 0.00 C ATOM 390 CG GLN A 28 2.811 2.202 9.861 1.00 0.00 C ATOM 391 CD GLN A 28 3.450 2.992 10.986 1.00 0.00 C ATOM 392 OE1 GLN A 28 2.780 3.752 11.685 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.754 2.815 11.167 1.00 0.00 N ATOM 0 H GLN A 28 3.439 4.399 6.641 1.00 0.00 H new ATOM 0 HA GLN A 28 4.959 2.797 8.364 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.721 4.020 8.736 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.955 2.652 7.952 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.782 1.962 10.129 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.338 1.255 9.742 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.270 2.175 10.564 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.239 3.319 11.909 1.00 0.00 H new ATOM 402 N ALA A 29 3.136 1.097 6.180 1.00 0.00 N ATOM 403 CA ALA A 29 3.007 -0.198 5.524 1.00 0.00 C ATOM 404 C ALA A 29 4.375 -0.784 5.190 1.00 0.00 C ATOM 405 O ALA A 29 4.735 -1.859 5.672 1.00 0.00 O ATOM 406 CB ALA A 29 2.164 -0.068 4.263 1.00 0.00 C ATOM 0 H ALA A 29 2.465 1.798 5.866 1.00 0.00 H new ATOM 0 HA ALA A 29 2.508 -0.879 6.214 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.075 -1.042 3.783 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.172 0.299 4.525 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.641 0.633 3.577 1.00 0.00 H new ATOM 412 N LEU A 30 5.132 -0.071 4.364 1.00 0.00 N ATOM 413 CA LEU A 30 6.462 -0.521 3.965 1.00 0.00 C ATOM 414 C LEU A 30 7.341 -0.771 5.186 1.00 0.00 C ATOM 415 O LEU A 30 7.922 -1.845 5.336 1.00 0.00 O ATOM 416 CB LEU A 30 7.119 0.515 3.052 1.00 0.00 C ATOM 417 CG LEU A 30 6.705 0.472 1.581 1.00 0.00 C ATOM 418 CD1 LEU A 30 6.848 1.847 0.946 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.533 -0.556 0.823 1.00 0.00 C ATOM 0 H LEU A 30 4.849 0.820 3.957 1.00 0.00 H new ATOM 0 HA LEU A 30 6.354 -1.459 3.421 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.896 1.508 3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.200 0.386 3.108 1.00 0.00 H new ATOM 0 HG LEU A 30 5.657 0.176 1.527 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.549 1.797 -0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.211 2.559 1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.886 2.172 1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.224 -0.573 -0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.588 -0.291 0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.380 -1.542 1.262 1.00 0.00 H new ATOM 431 N MET A 31 7.432 0.228 6.058 1.00 0.00 N ATOM 432 CA MET A 31 8.238 0.115 7.268 1.00 0.00 C ATOM 433 C MET A 31 7.868 -1.140 8.052 1.00 0.00 C ATOM 434 O MET A 31 8.664 -1.646 8.843 1.00 0.00 O ATOM 435 CB MET A 31 8.052 1.353 8.147 1.00 0.00 C ATOM 436 CG MET A 31 8.929 2.526 7.738 1.00 0.00 C ATOM 437 SD MET A 31 10.516 2.539 8.594 1.00 0.00 S ATOM 438 CE MET A 31 10.076 3.383 10.111 1.00 0.00 C ATOM 0 H MET A 31 6.958 1.124 5.949 1.00 0.00 H new ATOM 0 HA MET A 31 9.285 0.042 6.972 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.007 1.661 8.110 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.271 1.090 9.182 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.101 2.488 6.662 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.402 3.458 7.944 1.00 0.00 H new ATOM 0 HE1 MET A 31 10.810 3.151 10.883 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.060 4.459 9.937 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.090 3.053 10.438 1.00 0.00 H new ATOM 448 N ASP A 32 6.656 -1.636 7.828 1.00 0.00 N ATOM 449 CA ASP A 32 6.181 -2.832 8.514 1.00 0.00 C ATOM 450 C ASP A 32 6.541 -4.088 7.726 1.00 0.00 C ATOM 451 O ASP A 32 6.757 -5.153 8.303 1.00 0.00 O ATOM 452 CB ASP A 32 4.668 -2.761 8.720 1.00 0.00 C ATOM 453 CG ASP A 32 4.188 -3.695 9.813 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.579 -3.491 10.981 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.421 -4.630 9.501 1.00 0.00 O ATOM 0 H ASP A 32 5.985 -1.229 7.177 1.00 0.00 H new ATOM 0 HA ASP A 32 6.670 -2.882 9.487 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.386 -1.738 8.970 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.165 -3.011 7.786 1.00 0.00 H new ATOM 460 N ASN A 33 6.604 -3.955 6.406 1.00 0.00 N ATOM 461 CA ASN A 33 6.936 -5.080 5.539 1.00 0.00 C ATOM 462 C ASN A 33 8.396 -5.016 5.100 1.00 0.00 C ATOM 463 O ASN A 33 8.747 -5.463 4.009 1.00 0.00 O ATOM 464 CB ASN A 33 6.023 -5.092 4.311 1.00 0.00 C ATOM 465 CG ASN A 33 4.575 -5.365 4.669 1.00 0.00 C ATOM 466 OD1 ASN A 33 3.986 -6.347 4.216 1.00 0.00 O ATOM 467 ND2 ASN A 33 3.994 -4.495 5.487 1.00 0.00 N ATOM 0 H ASN A 33 6.430 -3.079 5.913 1.00 0.00 H new ATOM 0 HA ASN A 33 6.785 -5.999 6.105 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.093 -4.132 3.800 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.371 -5.852 3.611 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.021 -4.627 5.764 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.521 -3.695 5.838 1.00 0.00 H new ATOM 474 N GLY A 34 9.242 -4.457 5.960 1.00 0.00 N ATOM 475 CA GLY A 34 10.654 -4.346 5.644 1.00 0.00 C ATOM 476 C GLY A 34 10.899 -3.645 4.322 1.00 0.00 C ATOM 477 O GLY A 34 11.613 -4.159 3.463 1.00 0.00 O ATOM 0 H GLY A 34 8.975 -4.079 6.869 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.160 -3.800 6.440 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.095 -5.342 5.611 1.00 0.00 H new ATOM 481 N ASN A 35 10.303 -2.468 4.159 1.00 0.00 N ATOM 482 CA ASN A 35 10.458 -1.696 2.931 1.00 0.00 C ATOM 483 C ASN A 35 10.210 -2.570 1.705 1.00 0.00 C ATOM 484 O ASN A 35 10.982 -2.545 0.747 1.00 0.00 O ATOM 485 CB ASN A 35 11.860 -1.086 2.861 1.00 0.00 C ATOM 486 CG ASN A 35 12.029 0.084 3.811 1.00 0.00 C ATOM 487 OD1 ASN A 35 11.178 0.332 4.665 1.00 0.00 O ATOM 488 ND2 ASN A 35 13.131 0.810 3.665 1.00 0.00 N ATOM 0 H ASN A 35 9.709 -2.028 4.862 1.00 0.00 H new ATOM 0 HA ASN A 35 9.720 -0.894 2.939 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.599 -1.852 3.097 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.059 -0.755 1.842 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.299 1.610 4.275 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.810 0.568 2.943 1.00 0.00 H new ATOM 495 N ASN A 36 9.128 -3.340 1.743 1.00 0.00 N ATOM 496 CA ASN A 36 8.777 -4.221 0.635 1.00 0.00 C ATOM 497 C ASN A 36 7.923 -3.487 -0.395 1.00 0.00 C ATOM 498 O ASN A 36 6.743 -3.221 -0.162 1.00 0.00 O ATOM 499 CB ASN A 36 8.028 -5.451 1.151 1.00 0.00 C ATOM 500 CG ASN A 36 8.967 -6.532 1.651 1.00 0.00 C ATOM 501 OD1 ASN A 36 10.164 -6.513 1.362 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.428 -7.481 2.407 1.00 0.00 N ATOM 0 H ASN A 36 8.479 -3.372 2.529 1.00 0.00 H new ATOM 0 HA ASN A 36 9.700 -4.542 0.153 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.359 -5.153 1.958 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.405 -5.855 0.353 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.011 -8.234 2.773 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.431 -7.457 2.621 1.00 0.00 H new ATOM 509 N LEU A 37 8.527 -3.163 -1.533 1.00 0.00 N ATOM 510 CA LEU A 37 7.822 -2.460 -2.600 1.00 0.00 C ATOM 511 C LEU A 37 6.486 -3.130 -2.903 1.00 0.00 C ATOM 512 O LEU A 37 5.439 -2.484 -2.883 1.00 0.00 O ATOM 513 CB LEU A 37 8.682 -2.417 -3.864 1.00 0.00 C ATOM 514 CG LEU A 37 7.991 -1.910 -5.129 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.559 -0.462 -4.957 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.909 -2.055 -6.334 1.00 0.00 C ATOM 0 H LEU A 37 9.503 -3.376 -1.741 1.00 0.00 H new ATOM 0 HA LEU A 37 7.629 -1.441 -2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.548 -1.784 -3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.058 -3.421 -4.058 1.00 0.00 H new ATOM 0 HG LEU A 37 7.101 -2.516 -5.301 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.069 -0.118 -5.868 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.864 -0.386 -4.120 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.434 0.158 -4.759 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.400 -1.689 -7.225 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.818 -1.475 -6.171 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.168 -3.105 -6.470 1.00 0.00 H new ATOM 528 N GLU A 38 6.530 -4.429 -3.181 1.00 0.00 N ATOM 529 CA GLU A 38 5.322 -5.186 -3.486 1.00 0.00 C ATOM 530 C GLU A 38 4.503 -5.437 -2.223 1.00 0.00 C ATOM 531 O GLU A 38 3.407 -4.900 -2.064 1.00 0.00 O ATOM 532 CB GLU A 38 5.681 -6.518 -4.147 1.00 0.00 C ATOM 533 CG GLU A 38 5.773 -6.441 -5.662 1.00 0.00 C ATOM 534 CD GLU A 38 6.762 -7.437 -6.238 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.834 -7.629 -5.628 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.462 -8.023 -7.299 1.00 0.00 O ATOM 0 H GLU A 38 7.389 -4.979 -3.201 1.00 0.00 H new ATOM 0 HA GLU A 38 4.720 -4.596 -4.177 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.635 -6.865 -3.751 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.933 -7.262 -3.874 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.788 -6.623 -6.092 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.067 -5.433 -5.954 1.00 0.00 H new ATOM 543 N ALA A 39 5.043 -6.257 -1.328 1.00 0.00 N ATOM 544 CA ALA A 39 4.365 -6.578 -0.079 1.00 0.00 C ATOM 545 C ALA A 39 3.618 -5.366 0.468 1.00 0.00 C ATOM 546 O ALA A 39 2.481 -5.480 0.926 1.00 0.00 O ATOM 547 CB ALA A 39 5.363 -7.093 0.947 1.00 0.00 C ATOM 0 H ALA A 39 5.949 -6.711 -1.445 1.00 0.00 H new ATOM 0 HA ALA A 39 3.634 -7.361 -0.282 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.842 -7.329 1.875 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.847 -7.991 0.564 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.116 -6.328 1.138 1.00 0.00 H new ATOM 553 N ALA A 40 4.265 -4.207 0.418 1.00 0.00 N ATOM 554 CA ALA A 40 3.662 -2.973 0.908 1.00 0.00 C ATOM 555 C ALA A 40 2.199 -2.874 0.489 1.00 0.00 C ATOM 556 O ALA A 40 1.299 -2.904 1.329 1.00 0.00 O ATOM 557 CB ALA A 40 4.441 -1.768 0.402 1.00 0.00 C ATOM 0 H ALA A 40 5.207 -4.096 0.043 1.00 0.00 H new ATOM 0 HA ALA A 40 3.701 -2.985 1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.980 -0.854 0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.470 -1.826 0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.432 -1.760 -0.688 1.00 0.00 H new ATOM 563 N LEU A 41 1.969 -2.755 -0.814 1.00 0.00 N ATOM 564 CA LEU A 41 0.614 -2.651 -1.345 1.00 0.00 C ATOM 565 C LEU A 41 -0.277 -3.754 -0.784 1.00 0.00 C ATOM 566 O LEU A 41 -1.301 -3.480 -0.159 1.00 0.00 O ATOM 567 CB LEU A 41 0.637 -2.725 -2.873 1.00 0.00 C ATOM 568 CG LEU A 41 0.853 -1.401 -3.606 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.511 -1.640 -4.957 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.468 -0.665 -3.778 1.00 0.00 C ATOM 0 H LEU A 41 2.703 -2.728 -1.522 1.00 0.00 H new ATOM 0 HA LEU A 41 0.204 -1.688 -1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.426 -3.415 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.306 -3.154 -3.210 1.00 0.00 H new ATOM 0 HG LEU A 41 1.517 -0.780 -3.006 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.657 -0.686 -5.464 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.476 -2.125 -4.811 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.872 -2.280 -5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.295 0.275 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.155 -1.282 -4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.901 -0.461 -2.799 1.00 0.00 H new ATOM 582 N ASN A 42 0.121 -5.002 -1.010 1.00 0.00 N ATOM 583 CA ASN A 42 -0.642 -6.147 -0.525 1.00 0.00 C ATOM 584 C ASN A 42 -1.296 -5.835 0.817 1.00 0.00 C ATOM 585 O ASN A 42 -2.508 -5.984 0.979 1.00 0.00 O ATOM 586 CB ASN A 42 0.267 -7.370 -0.391 1.00 0.00 C ATOM 587 CG ASN A 42 1.015 -7.679 -1.673 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.603 -8.536 -2.455 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.122 -6.979 -1.895 1.00 0.00 N ATOM 0 H ASN A 42 0.967 -5.246 -1.525 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.427 -6.364 -1.249 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.984 -7.200 0.412 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.332 -8.235 -0.106 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.668 -7.142 -2.741 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.426 -6.278 -1.219 1.00 0.00 H new ATOM 596 N VAL A 43 -0.486 -5.402 1.778 1.00 0.00 N ATOM 597 CA VAL A 43 -0.986 -5.068 3.106 1.00 0.00 C ATOM 598 C VAL A 43 -2.000 -3.932 3.042 1.00 0.00 C ATOM 599 O VAL A 43 -3.045 -3.979 3.693 1.00 0.00 O ATOM 600 CB VAL A 43 0.160 -4.666 4.053 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.391 -4.207 5.394 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.131 -5.823 4.234 1.00 0.00 C ATOM 0 H VAL A 43 0.519 -5.274 1.661 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.472 -5.963 3.495 1.00 0.00 H new ATOM 0 HB VAL A 43 0.702 -3.833 3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.434 -3.927 6.050 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.043 -3.347 5.244 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.959 -5.018 5.851 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.935 -5.522 4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.604 -6.677 4.659 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.551 -6.100 3.267 1.00 0.00 H new ATOM 612 N LEU A 44 -1.686 -2.910 2.253 1.00 0.00 N ATOM 613 CA LEU A 44 -2.570 -1.759 2.102 1.00 0.00 C ATOM 614 C LEU A 44 -3.913 -2.178 1.513 1.00 0.00 C ATOM 615 O LEU A 44 -4.957 -1.627 1.865 1.00 0.00 O ATOM 616 CB LEU A 44 -1.916 -0.702 1.211 1.00 0.00 C ATOM 617 CG LEU A 44 -0.554 -0.183 1.673 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.198 0.449 0.512 1.00 0.00 C ATOM 619 CD2 LEU A 44 -0.722 0.815 2.809 1.00 0.00 C ATOM 0 H LEU A 44 -0.826 -2.855 1.708 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.745 -1.334 3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.803 -1.119 0.210 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.596 0.146 1.128 1.00 0.00 H new ATOM 0 HG LEU A 44 0.030 -1.027 2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.165 0.813 0.860 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.350 -0.294 -0.271 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.381 1.282 0.114 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.257 1.174 3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.324 1.657 2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.219 0.330 3.649 1.00 0.00 H new ATOM 631 N LEU A 45 -3.880 -3.158 0.617 1.00 0.00 N ATOM 632 CA LEU A 45 -5.096 -3.653 -0.020 1.00 0.00 C ATOM 633 C LEU A 45 -5.799 -4.674 0.868 1.00 0.00 C ATOM 634 O LEU A 45 -6.901 -4.431 1.361 1.00 0.00 O ATOM 635 CB LEU A 45 -4.765 -4.281 -1.375 1.00 0.00 C ATOM 636 CG LEU A 45 -3.912 -3.432 -2.319 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.220 -4.310 -3.349 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.766 -2.375 -3.003 1.00 0.00 C ATOM 0 H LEU A 45 -3.025 -3.626 0.315 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.767 -2.808 -0.172 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.247 -5.224 -1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.701 -4.521 -1.880 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.146 -2.927 -1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.618 -3.688 -4.012 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.576 -5.028 -2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.969 -4.844 -3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.143 -1.780 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.554 -2.861 -3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.214 -1.726 -2.250 1.00 0.00 H new ATOM 650 N THR A 46 -5.153 -5.819 1.071 1.00 0.00 N ATOM 651 CA THR A 46 -5.715 -6.876 1.901 1.00 0.00 C ATOM 652 C THR A 46 -6.521 -6.298 3.058 1.00 0.00 C ATOM 653 O THR A 46 -7.562 -6.838 3.434 1.00 0.00 O ATOM 654 CB THR A 46 -4.614 -7.793 2.466 1.00 0.00 C ATOM 655 OG1 THR A 46 -3.527 -7.004 2.963 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.105 -8.749 1.397 1.00 0.00 C ATOM 0 H THR A 46 -4.240 -6.037 0.671 1.00 0.00 H new ATOM 0 HA THR A 46 -6.373 -7.463 1.260 1.00 0.00 H new ATOM 0 HB THR A 46 -5.041 -8.377 3.281 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.908 -6.802 2.231 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.328 -9.387 1.819 1.00 0.00 H new ATOM 0 HG22 THR A 46 -4.928 -9.368 1.040 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.693 -8.178 0.565 1.00 0.00 H new