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+ 168:sc=-0.00126 (180deg=-0.0785) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0105 X(o=-0.011,f=0) USER MOD Single : A 17 THR OG1 : rot -16:sc= 1.02 USER MOD Single : A 19 MET CE :methyl 166:sc=-0.00488 (180deg=-0.46) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -142:sc= -1.12 (180deg=-2.98!) USER MOD Single : A 26 SER OG : rot 30:sc= -1.05 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 31 MET CE :methyl 176:sc= 0 (180deg=-0.0147) USER MOD Single : A 33 ASN : amide:sc= -2.64! C(o=-2.6!,f=-4.6!) USER MOD Single : A 35 ASN : amide:sc= -5.02! K(o=-5!,f=-1.1) USER MOD Single : A 36 ASN : amide:sc= -3.79! C(o=-3.8!,f=-5.2!) USER MOD Single : A 42 ASN : amide:sc= -8.1! K(o=-8.1!,f=-2.7) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.675 3.229 5.820 1.00 0.00 N ATOM 67 CA VAL A 8 10.954 3.102 4.559 1.00 0.00 C ATOM 68 C VAL A 8 11.807 3.575 3.388 1.00 0.00 C ATOM 69 O VAL A 8 12.611 4.497 3.524 1.00 0.00 O ATOM 70 CB VAL A 8 9.640 3.906 4.581 1.00 0.00 C ATOM 71 CG1 VAL A 8 9.926 5.393 4.730 1.00 0.00 C ATOM 72 CG2 VAL A 8 8.829 3.635 3.323 1.00 0.00 C ATOM 0 HA VAL A 8 10.722 2.045 4.432 1.00 0.00 H new ATOM 0 HB VAL A 8 9.052 3.585 5.441 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.986 5.945 4.744 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.463 5.569 5.662 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.534 5.732 3.891 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.904 4.211 3.355 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.408 3.927 2.447 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.593 2.573 3.264 1.00 0.00 H new ATOM 82 N ASP A 9 11.627 2.936 2.237 1.00 0.00 N ATOM 83 CA ASP A 9 12.379 3.292 1.039 1.00 0.00 C ATOM 84 C ASP A 9 11.597 4.281 0.180 1.00 0.00 C ATOM 85 O ASP A 9 10.772 3.886 -0.642 1.00 0.00 O ATOM 86 CB ASP A 9 12.707 2.039 0.226 1.00 0.00 C ATOM 87 CG ASP A 9 13.476 2.356 -1.042 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.722 2.397 -0.985 1.00 0.00 O ATOM 89 OD2 ASP A 9 12.831 2.564 -2.091 1.00 0.00 O ATOM 0 H ASP A 9 10.967 2.169 2.108 1.00 0.00 H new ATOM 0 HA ASP A 9 13.309 3.767 1.351 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.291 1.354 0.840 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.781 1.525 -0.033 1.00 0.00 H new ATOM 94 N GLU A 10 11.863 5.568 0.378 1.00 0.00 N ATOM 95 CA GLU A 10 11.183 6.613 -0.378 1.00 0.00 C ATOM 96 C GLU A 10 10.939 6.173 -1.818 1.00 0.00 C ATOM 97 O GLU A 10 9.811 6.212 -2.310 1.00 0.00 O ATOM 98 CB GLU A 10 12.004 7.904 -0.360 1.00 0.00 C ATOM 99 CG GLU A 10 11.644 8.839 0.783 1.00 0.00 C ATOM 100 CD GLU A 10 10.181 9.238 0.771 1.00 0.00 C ATOM 101 OE1 GLU A 10 9.671 9.591 -0.313 1.00 0.00 O ATOM 102 OE2 GLU A 10 9.547 9.198 1.846 1.00 0.00 O ATOM 0 H GLU A 10 12.544 5.912 1.055 1.00 0.00 H new ATOM 0 HA GLU A 10 10.219 6.798 0.095 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.062 7.651 -0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.862 8.428 -1.305 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.877 8.354 1.731 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.262 9.735 0.723 1.00 0.00 H new ATOM 109 N LYS A 11 12.006 5.753 -2.490 1.00 0.00 N ATOM 110 CA LYS A 11 11.911 5.303 -3.874 1.00 0.00 C ATOM 111 C LYS A 11 10.768 4.308 -4.046 1.00 0.00 C ATOM 112 O LYS A 11 10.028 4.362 -5.028 1.00 0.00 O ATOM 113 CB LYS A 11 13.229 4.663 -4.315 1.00 0.00 C ATOM 114 CG LYS A 11 14.297 5.672 -4.699 1.00 0.00 C ATOM 115 CD LYS A 11 14.036 6.264 -6.074 1.00 0.00 C ATOM 116 CE LYS A 11 15.319 6.774 -6.714 1.00 0.00 C ATOM 117 NZ LYS A 11 16.177 5.658 -7.199 1.00 0.00 N ATOM 0 H LYS A 11 12.947 5.715 -2.098 1.00 0.00 H new ATOM 0 HA LYS A 11 11.709 6.173 -4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.607 4.036 -3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.038 4.007 -5.165 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.328 6.471 -3.958 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.275 5.190 -4.689 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.583 5.509 -6.716 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.320 7.082 -5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.073 7.432 -7.548 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.874 7.371 -5.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.934 6.039 -7.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.598 5.165 -6.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.600 4.990 -7.748 1.00 0.00 H new ATOM 131 N ALA A 12 10.628 3.402 -3.083 1.00 0.00 N ATOM 132 CA ALA A 12 9.572 2.398 -3.127 1.00 0.00 C ATOM 133 C ALA A 12 8.234 2.989 -2.697 1.00 0.00 C ATOM 134 O ALA A 12 7.174 2.521 -3.115 1.00 0.00 O ATOM 135 CB ALA A 12 9.935 1.213 -2.245 1.00 0.00 C ATOM 0 H ALA A 12 11.232 3.343 -2.264 1.00 0.00 H new ATOM 0 HA ALA A 12 9.473 2.055 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.138 0.471 -2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.865 0.768 -2.599 1.00 0.00 H new ATOM 0 HB3 ALA A 12 10.063 1.551 -1.216 1.00 0.00 H new ATOM 141 N LEU A 13 8.289 4.019 -1.860 1.00 0.00 N ATOM 142 CA LEU A 13 7.080 4.675 -1.373 1.00 0.00 C ATOM 143 C LEU A 13 6.407 5.472 -2.486 1.00 0.00 C ATOM 144 O LEU A 13 5.260 5.207 -2.847 1.00 0.00 O ATOM 145 CB LEU A 13 7.414 5.598 -0.200 1.00 0.00 C ATOM 146 CG LEU A 13 6.393 6.694 0.104 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.222 6.129 0.894 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.048 7.839 0.863 1.00 0.00 C ATOM 0 H LEU A 13 9.158 4.418 -1.504 1.00 0.00 H new ATOM 0 HA LEU A 13 6.389 3.903 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.537 4.986 0.694 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.376 6.071 -0.398 1.00 0.00 H new ATOM 0 HG LEU A 13 6.014 7.082 -0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.506 6.924 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.736 5.345 0.314 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.584 5.713 1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.306 8.610 1.070 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.456 7.466 1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.852 8.262 0.260 1.00 0.00 H new ATOM 160 N LYS A 14 7.128 6.447 -3.028 1.00 0.00 N ATOM 161 CA LYS A 14 6.603 7.281 -4.102 1.00 0.00 C ATOM 162 C LYS A 14 5.862 6.437 -5.134 1.00 0.00 C ATOM 163 O LYS A 14 4.739 6.759 -5.524 1.00 0.00 O ATOM 164 CB LYS A 14 7.738 8.052 -4.779 1.00 0.00 C ATOM 165 CG LYS A 14 7.260 9.056 -5.813 1.00 0.00 C ATOM 166 CD LYS A 14 6.980 10.412 -5.187 1.00 0.00 C ATOM 167 CE LYS A 14 5.568 10.486 -4.627 1.00 0.00 C ATOM 168 NZ LYS A 14 5.100 11.893 -4.488 1.00 0.00 N ATOM 0 H LYS A 14 8.079 6.679 -2.741 1.00 0.00 H new ATOM 0 HA LYS A 14 5.900 7.990 -3.666 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.315 8.575 -4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.412 7.342 -5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.014 9.163 -6.593 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.356 8.682 -6.293 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.699 10.602 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.118 11.194 -5.934 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.889 9.940 -5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.537 9.995 -3.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.134 11.901 -4.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.734 12.408 -3.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.105 12.354 -5.420 1.00 0.00 H new ATOM 182 N HIS A 15 6.497 5.354 -5.572 1.00 0.00 N ATOM 183 CA HIS A 15 5.896 4.461 -6.557 1.00 0.00 C ATOM 184 C HIS A 15 4.516 3.998 -6.101 1.00 0.00 C ATOM 185 O HIS A 15 3.574 3.949 -6.893 1.00 0.00 O ATOM 186 CB HIS A 15 6.799 3.251 -6.797 1.00 0.00 C ATOM 187 CG HIS A 15 6.279 2.314 -7.843 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.592 2.431 -9.181 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.464 1.238 -7.742 1.00 0.00 C ATOM 190 CE1 HIS A 15 5.991 1.469 -9.858 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.300 0.731 -9.007 1.00 0.00 N ATOM 0 H HIS A 15 7.427 5.074 -5.261 1.00 0.00 H new ATOM 0 HA HIS A 15 5.784 5.013 -7.490 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.789 3.599 -7.093 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.919 2.706 -5.861 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.024 0.850 -6.835 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.054 1.312 -10.925 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.736 -0.083 -9.251 1.00 0.00 H new ATOM 200 N ILE A 16 4.404 3.660 -4.821 1.00 0.00 N ATOM 201 CA ILE A 16 3.139 3.201 -4.260 1.00 0.00 C ATOM 202 C ILE A 16 2.109 4.325 -4.236 1.00 0.00 C ATOM 203 O ILE A 16 0.977 4.155 -4.691 1.00 0.00 O ATOM 204 CB ILE A 16 3.321 2.656 -2.831 1.00 0.00 C ATOM 205 CG1 ILE A 16 4.155 1.374 -2.853 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.968 2.403 -2.184 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.648 0.950 -1.487 1.00 0.00 C ATOM 0 H ILE A 16 5.174 3.695 -4.153 1.00 0.00 H new ATOM 0 HA ILE A 16 2.782 2.397 -4.903 1.00 0.00 H new ATOM 0 HB ILE A 16 3.851 3.402 -2.239 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.558 0.569 -3.281 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.012 1.519 -3.511 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.114 2.018 -1.175 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.406 3.336 -2.139 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.413 1.673 -2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.232 0.034 -1.579 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.272 1.737 -1.065 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.795 0.773 -0.831 1.00 0.00 H new ATOM 219 N THR A 17 2.509 5.476 -3.705 1.00 0.00 N ATOM 220 CA THR A 17 1.621 6.629 -3.622 1.00 0.00 C ATOM 221 C THR A 17 0.985 6.931 -4.974 1.00 0.00 C ATOM 222 O THR A 17 -0.132 7.443 -5.044 1.00 0.00 O ATOM 223 CB THR A 17 2.370 7.881 -3.128 1.00 0.00 C ATOM 224 OG1 THR A 17 3.440 8.197 -4.026 1.00 0.00 O ATOM 225 CG2 THR A 17 2.924 7.662 -1.728 1.00 0.00 C ATOM 0 H THR A 17 3.443 5.635 -3.326 1.00 0.00 H new ATOM 0 HA THR A 17 0.840 6.376 -2.905 1.00 0.00 H new ATOM 0 HB THR A 17 1.665 8.712 -3.097 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.622 7.426 -4.603 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.449 8.559 -1.400 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.104 7.450 -1.042 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.616 6.820 -1.738 1.00 0.00 H new ATOM 233 N GLU A 18 1.704 6.612 -6.046 1.00 0.00 N ATOM 234 CA GLU A 18 1.209 6.850 -7.396 1.00 0.00 C ATOM 235 C GLU A 18 -0.153 6.192 -7.600 1.00 0.00 C ATOM 236 O GLU A 18 -0.952 6.637 -8.424 1.00 0.00 O ATOM 237 CB GLU A 18 2.204 6.319 -8.430 1.00 0.00 C ATOM 238 CG GLU A 18 3.521 7.078 -8.453 1.00 0.00 C ATOM 239 CD GLU A 18 4.238 6.961 -9.784 1.00 0.00 C ATOM 240 OE1 GLU A 18 3.568 7.083 -10.831 1.00 0.00 O ATOM 241 OE2 GLU A 18 5.468 6.748 -9.778 1.00 0.00 O ATOM 0 H GLU A 18 2.631 6.188 -6.005 1.00 0.00 H new ATOM 0 HA GLU A 18 1.097 7.926 -7.530 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.404 5.268 -8.223 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.748 6.368 -9.419 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.334 8.130 -8.237 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.168 6.700 -7.661 1.00 0.00 H new ATOM 248 N MET A 19 -0.409 5.130 -6.844 1.00 0.00 N ATOM 249 CA MET A 19 -1.674 4.410 -6.942 1.00 0.00 C ATOM 250 C MET A 19 -2.699 4.977 -5.964 1.00 0.00 C ATOM 251 O MET A 19 -3.669 4.309 -5.610 1.00 0.00 O ATOM 252 CB MET A 19 -1.460 2.920 -6.667 1.00 0.00 C ATOM 253 CG MET A 19 -0.748 2.191 -7.795 1.00 0.00 C ATOM 254 SD MET A 19 -0.893 0.398 -7.662 1.00 0.00 S ATOM 255 CE MET A 19 0.818 -0.095 -7.859 1.00 0.00 C ATOM 0 H MET A 19 0.242 4.749 -6.157 1.00 0.00 H new ATOM 0 HA MET A 19 -2.057 4.534 -7.955 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.881 2.807 -5.750 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.427 2.448 -6.494 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.161 2.515 -8.750 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.306 2.468 -7.793 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.934 -1.136 -7.557 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.110 0.015 -8.903 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.452 0.536 -7.236 1.00 0.00 H new ATOM 265 N GLY A 20 -2.475 6.215 -5.531 1.00 0.00 N ATOM 266 CA GLY A 20 -3.388 6.850 -4.599 1.00 0.00 C ATOM 267 C GLY A 20 -3.371 6.193 -3.233 1.00 0.00 C ATOM 268 O GLY A 20 -4.347 5.561 -2.828 1.00 0.00 O ATOM 0 H GLY A 20 -1.678 6.788 -5.809 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.124 7.902 -4.496 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.399 6.814 -5.004 1.00 0.00 H new ATOM 272 N PHE A 21 -2.259 6.340 -2.520 1.00 0.00 N ATOM 273 CA PHE A 21 -2.118 5.753 -1.193 1.00 0.00 C ATOM 274 C PHE A 21 -1.503 6.754 -0.218 1.00 0.00 C ATOM 275 O PHE A 21 -0.320 7.081 -0.312 1.00 0.00 O ATOM 276 CB PHE A 21 -1.254 4.492 -1.259 1.00 0.00 C ATOM 277 CG PHE A 21 -2.035 3.246 -1.566 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.920 2.721 -0.638 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.883 2.600 -2.782 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.640 1.575 -0.918 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.601 1.454 -3.067 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.480 0.940 -2.134 1.00 0.00 C ATOM 0 H PHE A 21 -1.442 6.861 -2.839 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.112 5.486 -0.834 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.486 4.627 -2.021 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.739 4.363 -0.307 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.049 3.213 0.315 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.196 2.996 -3.515 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.327 1.176 -0.186 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.475 0.960 -4.019 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.041 0.044 -2.355 1.00 0.00 H new ATOM 292 N SER A 22 -2.316 7.237 0.716 1.00 0.00 N ATOM 293 CA SER A 22 -1.855 8.203 1.705 1.00 0.00 C ATOM 294 C SER A 22 -0.403 7.936 2.090 1.00 0.00 C ATOM 295 O SER A 22 -0.040 6.817 2.452 1.00 0.00 O ATOM 296 CB SER A 22 -2.742 8.153 2.951 1.00 0.00 C ATOM 297 OG SER A 22 -3.840 9.042 2.831 1.00 0.00 O ATOM 0 H SER A 22 -3.297 6.975 0.808 1.00 0.00 H new ATOM 0 HA SER A 22 -1.919 9.197 1.262 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.107 7.137 3.101 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.154 8.413 3.831 1.00 0.00 H new ATOM 0 HG SER A 22 -4.393 8.990 3.639 1.00 0.00 H new ATOM 303 N LYS A 23 0.424 8.973 2.009 1.00 0.00 N ATOM 304 CA LYS A 23 1.837 8.853 2.349 1.00 0.00 C ATOM 305 C LYS A 23 2.017 8.116 3.672 1.00 0.00 C ATOM 306 O LYS A 23 2.857 7.224 3.786 1.00 0.00 O ATOM 307 CB LYS A 23 2.482 10.239 2.433 1.00 0.00 C ATOM 308 CG LYS A 23 3.957 10.246 2.070 1.00 0.00 C ATOM 309 CD LYS A 23 4.163 10.434 0.577 1.00 0.00 C ATOM 310 CE LYS A 23 4.026 11.894 0.174 1.00 0.00 C ATOM 311 NZ LYS A 23 2.604 12.275 -0.054 1.00 0.00 N ATOM 0 H LYS A 23 0.140 9.906 1.711 1.00 0.00 H new ATOM 0 HA LYS A 23 2.327 8.278 1.563 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.950 10.919 1.768 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.364 10.625 3.445 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.462 11.046 2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.415 9.309 2.386 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.151 10.069 0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.435 9.835 0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.451 12.527 0.953 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.601 12.076 -0.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.545 12.928 -0.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.044 11.422 -0.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.229 12.741 0.797 1.00 0.00 H new ATOM 325 N GLU A 24 1.223 8.495 4.668 1.00 0.00 N ATOM 326 CA GLU A 24 1.296 7.868 5.983 1.00 0.00 C ATOM 327 C GLU A 24 0.924 6.390 5.903 1.00 0.00 C ATOM 328 O GLU A 24 1.521 5.552 6.577 1.00 0.00 O ATOM 329 CB GLU A 24 0.369 8.586 6.967 1.00 0.00 C ATOM 330 CG GLU A 24 -1.086 8.601 6.532 1.00 0.00 C ATOM 331 CD GLU A 24 -2.032 8.930 7.670 1.00 0.00 C ATOM 332 OE1 GLU A 24 -1.895 10.022 8.260 1.00 0.00 O ATOM 333 OE2 GLU A 24 -2.910 8.094 7.972 1.00 0.00 O ATOM 0 H GLU A 24 0.522 9.232 4.590 1.00 0.00 H new ATOM 0 HA GLU A 24 2.323 7.947 6.338 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.443 8.103 7.941 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.712 9.613 7.093 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.215 9.332 5.734 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.347 7.627 6.117 1.00 0.00 H new ATOM 340 N ALA A 25 -0.067 6.080 5.074 1.00 0.00 N ATOM 341 CA ALA A 25 -0.519 4.704 4.904 1.00 0.00 C ATOM 342 C ALA A 25 0.570 3.844 4.271 1.00 0.00 C ATOM 343 O ALA A 25 0.912 2.780 4.788 1.00 0.00 O ATOM 344 CB ALA A 25 -1.784 4.664 4.059 1.00 0.00 C ATOM 0 H ALA A 25 -0.572 6.763 4.509 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.742 4.296 5.890 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.110 3.631 3.940 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.569 5.238 4.552 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.581 5.095 3.079 1.00 0.00 H new ATOM 350 N SER A 26 1.109 4.310 3.150 1.00 0.00 N ATOM 351 CA SER A 26 2.156 3.581 2.444 1.00 0.00 C ATOM 352 C SER A 26 3.431 3.516 3.280 1.00 0.00 C ATOM 353 O SER A 26 3.980 2.439 3.512 1.00 0.00 O ATOM 354 CB SER A 26 2.449 4.243 1.097 1.00 0.00 C ATOM 355 OG SER A 26 3.455 3.539 0.390 1.00 0.00 O ATOM 0 H SER A 26 0.838 5.190 2.710 1.00 0.00 H new ATOM 0 HA SER A 26 1.803 2.564 2.271 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.538 4.278 0.500 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.766 5.274 1.256 1.00 0.00 H new ATOM 0 HG SER A 26 3.420 2.589 0.630 1.00 0.00 H new ATOM 361 N ARG A 27 3.896 4.677 3.729 1.00 0.00 N ATOM 362 CA ARG A 27 5.107 4.754 4.537 1.00 0.00 C ATOM 363 C ARG A 27 5.133 3.643 5.584 1.00 0.00 C ATOM 364 O ARG A 27 5.960 2.735 5.517 1.00 0.00 O ATOM 365 CB ARG A 27 5.202 6.118 5.223 1.00 0.00 C ATOM 366 CG ARG A 27 6.519 6.345 5.947 1.00 0.00 C ATOM 367 CD ARG A 27 6.585 7.735 6.561 1.00 0.00 C ATOM 368 NE ARG A 27 6.919 8.755 5.571 1.00 0.00 N ATOM 369 CZ ARG A 27 6.818 10.060 5.799 1.00 0.00 C ATOM 370 NH1 ARG A 27 6.397 10.501 6.976 1.00 0.00 N ATOM 371 NH2 ARG A 27 7.141 10.927 4.847 1.00 0.00 N ATOM 0 H ARG A 27 3.452 5.577 3.547 1.00 0.00 H new ATOM 0 HA ARG A 27 5.964 4.627 3.876 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.068 6.901 4.476 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.384 6.214 5.936 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.640 5.595 6.728 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.346 6.215 5.249 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.625 7.975 7.019 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.330 7.745 7.357 1.00 0.00 H new ATOM 0 HE ARG A 27 7.248 8.449 4.655 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.149 9.838 7.710 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.321 11.504 7.147 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.467 10.591 3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.063 11.929 5.022 1.00 0.00 H new ATOM 385 N GLN A 28 4.223 3.725 6.548 1.00 0.00 N ATOM 386 CA GLN A 28 4.143 2.728 7.609 1.00 0.00 C ATOM 387 C GLN A 28 4.260 1.318 7.040 1.00 0.00 C ATOM 388 O GLN A 28 5.223 0.604 7.319 1.00 0.00 O ATOM 389 CB GLN A 28 2.828 2.873 8.377 1.00 0.00 C ATOM 390 CG GLN A 28 2.777 2.054 9.656 1.00 0.00 C ATOM 391 CD GLN A 28 3.315 2.810 10.855 1.00 0.00 C ATOM 392 OE1 GLN A 28 2.843 3.900 11.179 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.310 2.234 11.520 1.00 0.00 N ATOM 0 H GLN A 28 3.531 4.471 6.617 1.00 0.00 H new ATOM 0 HA GLN A 28 4.975 2.895 8.293 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.674 3.924 8.622 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.004 2.572 7.730 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.747 1.756 9.851 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.353 1.139 9.520 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.670 1.329 11.216 1.00 0.00 H new ATOM 0 HE22 GLN A 28 4.714 2.696 12.335 1.00 0.00 H new ATOM 402 N ALA A 29 3.274 0.923 6.242 1.00 0.00 N ATOM 403 CA ALA A 29 3.268 -0.401 5.633 1.00 0.00 C ATOM 404 C ALA A 29 4.681 -0.845 5.269 1.00 0.00 C ATOM 405 O ALA A 29 5.207 -1.804 5.836 1.00 0.00 O ATOM 406 CB ALA A 29 2.377 -0.411 4.400 1.00 0.00 C ATOM 0 H ALA A 29 2.469 1.501 6.002 1.00 0.00 H new ATOM 0 HA ALA A 29 2.870 -1.107 6.362 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.382 -1.406 3.955 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.359 -0.146 4.685 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.751 0.312 3.675 1.00 0.00 H new ATOM 412 N LEU A 30 5.291 -0.143 4.321 1.00 0.00 N ATOM 413 CA LEU A 30 6.644 -0.465 3.881 1.00 0.00 C ATOM 414 C LEU A 30 7.547 -0.765 5.073 1.00 0.00 C ATOM 415 O LEU A 30 8.272 -1.759 5.080 1.00 0.00 O ATOM 416 CB LEU A 30 7.225 0.691 3.065 1.00 0.00 C ATOM 417 CG LEU A 30 6.869 0.708 1.578 1.00 0.00 C ATOM 418 CD1 LEU A 30 6.934 2.125 1.030 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.797 -0.211 0.797 1.00 0.00 C ATOM 0 H LEU A 30 4.870 0.653 3.842 1.00 0.00 H new ATOM 0 HA LEU A 30 6.593 -1.355 3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.889 1.628 3.509 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.311 0.665 3.158 1.00 0.00 H new ATOM 0 HG LEU A 30 5.848 0.343 1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.678 2.118 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.228 2.757 1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.943 2.518 1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.529 -0.186 -0.259 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.827 0.124 0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.700 -1.230 1.172 1.00 0.00 H new ATOM 431 N MET A 31 7.496 0.101 6.080 1.00 0.00 N ATOM 432 CA MET A 31 8.308 -0.074 7.280 1.00 0.00 C ATOM 433 C MET A 31 7.952 -1.375 7.992 1.00 0.00 C ATOM 434 O MET A 31 8.827 -2.069 8.510 1.00 0.00 O ATOM 435 CB MET A 31 8.114 1.110 8.229 1.00 0.00 C ATOM 436 CG MET A 31 8.288 2.463 7.557 1.00 0.00 C ATOM 437 SD MET A 31 7.442 3.790 8.437 1.00 0.00 S ATOM 438 CE MET A 31 8.356 3.810 9.978 1.00 0.00 C ATOM 0 H MET A 31 6.902 0.930 6.090 1.00 0.00 H new ATOM 0 HA MET A 31 9.354 -0.121 6.978 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.117 1.056 8.665 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.826 1.027 9.050 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.350 2.697 7.490 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.908 2.409 6.537 1.00 0.00 H new ATOM 0 HE1 MET A 31 7.997 4.628 10.603 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.211 2.864 10.499 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.417 3.951 9.770 1.00 0.00 H new ATOM 448 N ASP A 32 6.664 -1.699 8.014 1.00 0.00 N ATOM 449 CA ASP A 32 6.193 -2.917 8.662 1.00 0.00 C ATOM 450 C ASP A 32 6.592 -4.150 7.857 1.00 0.00 C ATOM 451 O ASP A 32 6.878 -5.206 8.420 1.00 0.00 O ATOM 452 CB ASP A 32 4.674 -2.875 8.834 1.00 0.00 C ATOM 453 CG ASP A 32 4.257 -2.225 10.138 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.670 -2.721 11.207 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.518 -1.219 10.089 1.00 0.00 O ATOM 0 H ASP A 32 5.927 -1.135 7.590 1.00 0.00 H new ATOM 0 HA ASP A 32 6.660 -2.980 9.645 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.232 -2.328 8.001 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.279 -3.890 8.795 1.00 0.00 H new ATOM 460 N ASN A 33 6.609 -4.008 6.535 1.00 0.00 N ATOM 461 CA ASN A 33 6.971 -5.111 5.653 1.00 0.00 C ATOM 462 C ASN A 33 8.433 -5.010 5.228 1.00 0.00 C ATOM 463 O ASN A 33 8.811 -5.472 4.152 1.00 0.00 O ATOM 464 CB ASN A 33 6.069 -5.120 4.417 1.00 0.00 C ATOM 465 CG ASN A 33 4.613 -5.359 4.766 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.031 -6.376 4.388 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.016 -4.420 5.491 1.00 0.00 N ATOM 0 H ASN A 33 6.376 -3.140 6.052 1.00 0.00 H new ATOM 0 HA ASN A 33 6.834 -6.043 6.202 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.163 -4.168 3.895 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.407 -5.895 3.729 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.037 -4.526 5.756 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.537 -3.593 5.783 1.00 0.00 H new ATOM 474 N GLY A 34 9.251 -4.402 6.082 1.00 0.00 N ATOM 475 CA GLY A 34 10.662 -4.252 5.778 1.00 0.00 C ATOM 476 C GLY A 34 10.900 -3.675 4.396 1.00 0.00 C ATOM 477 O GLY A 34 11.353 -4.377 3.493 1.00 0.00 O ATOM 0 H GLY A 34 8.962 -4.011 6.979 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.124 -3.604 6.523 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.152 -5.223 5.852 1.00 0.00 H new ATOM 481 N ASN A 35 10.591 -2.393 4.231 1.00 0.00 N ATOM 482 CA ASN A 35 10.771 -1.723 2.948 1.00 0.00 C ATOM 483 C ASN A 35 10.381 -2.642 1.795 1.00 0.00 C ATOM 484 O ASN A 35 11.157 -2.848 0.862 1.00 0.00 O ATOM 485 CB ASN A 35 12.223 -1.270 2.786 1.00 0.00 C ATOM 486 CG ASN A 35 12.759 -0.588 4.030 1.00 0.00 C ATOM 487 OD1 ASN A 35 13.365 -1.227 4.890 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.537 0.718 4.131 1.00 0.00 N ATOM 0 H ASN A 35 10.215 -1.798 4.969 1.00 0.00 H new ATOM 0 HA ASN A 35 10.120 -0.849 2.928 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.846 -2.133 2.551 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.295 -0.586 1.940 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.874 1.231 4.946 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.030 1.208 3.394 1.00 0.00 H new ATOM 495 N ASN A 36 9.173 -3.192 1.865 1.00 0.00 N ATOM 496 CA ASN A 36 8.680 -4.089 0.827 1.00 0.00 C ATOM 497 C ASN A 36 7.815 -3.334 -0.179 1.00 0.00 C ATOM 498 O ASN A 36 6.664 -2.999 0.104 1.00 0.00 O ATOM 499 CB ASN A 36 7.876 -5.232 1.451 1.00 0.00 C ATOM 500 CG ASN A 36 8.742 -6.429 1.790 1.00 0.00 C ATOM 501 OD1 ASN A 36 9.939 -6.445 1.504 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.138 -7.441 2.403 1.00 0.00 N ATOM 0 H ASN A 36 8.518 -3.032 2.630 1.00 0.00 H new ATOM 0 HA ASN A 36 9.540 -4.503 0.301 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.384 -4.875 2.356 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.090 -5.539 0.761 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.669 -8.274 2.656 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.143 -7.385 2.621 1.00 0.00 H new ATOM 509 N LEU A 37 8.377 -3.070 -1.353 1.00 0.00 N ATOM 510 CA LEU A 37 7.658 -2.356 -2.402 1.00 0.00 C ATOM 511 C LEU A 37 6.311 -3.013 -2.684 1.00 0.00 C ATOM 512 O LEU A 37 5.260 -2.402 -2.494 1.00 0.00 O ATOM 513 CB LEU A 37 8.495 -2.312 -3.682 1.00 0.00 C ATOM 514 CG LEU A 37 7.797 -1.751 -4.921 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.444 -0.286 -4.718 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.674 -1.924 -6.152 1.00 0.00 C ATOM 0 H LEU A 37 9.329 -3.340 -1.603 1.00 0.00 H new ATOM 0 HA LEU A 37 7.479 -1.338 -2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.386 -1.714 -3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.833 -3.324 -3.907 1.00 0.00 H new ATOM 0 HG LEU A 37 6.873 -2.308 -5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.948 0.096 -5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.777 -0.188 -3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.354 0.286 -4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.161 -1.519 -7.024 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.615 -1.394 -6.006 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.875 -2.984 -6.309 1.00 0.00 H new ATOM 528 N GLU A 38 6.351 -4.263 -3.136 1.00 0.00 N ATOM 529 CA GLU A 38 5.133 -5.003 -3.442 1.00 0.00 C ATOM 530 C GLU A 38 4.347 -5.308 -2.169 1.00 0.00 C ATOM 531 O GLU A 38 3.259 -4.776 -1.957 1.00 0.00 O ATOM 532 CB GLU A 38 5.470 -6.305 -4.171 1.00 0.00 C ATOM 533 CG GLU A 38 5.656 -6.133 -5.669 1.00 0.00 C ATOM 534 CD GLU A 38 7.093 -5.831 -6.048 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.641 -4.828 -5.545 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.669 -6.598 -6.847 1.00 0.00 O ATOM 0 H GLU A 38 7.213 -4.783 -3.298 1.00 0.00 H new ATOM 0 HA GLU A 38 4.515 -4.382 -4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.382 -6.724 -3.746 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.674 -7.028 -3.993 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.333 -7.041 -6.178 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.014 -5.325 -6.021 1.00 0.00 H new ATOM 543 N ALA A 39 4.909 -6.170 -1.327 1.00 0.00 N ATOM 544 CA ALA A 39 4.263 -6.545 -0.076 1.00 0.00 C ATOM 545 C ALA A 39 3.534 -5.358 0.544 1.00 0.00 C ATOM 546 O ALA A 39 2.430 -5.500 1.067 1.00 0.00 O ATOM 547 CB ALA A 39 5.288 -7.106 0.899 1.00 0.00 C ATOM 0 H ALA A 39 5.809 -6.621 -1.489 1.00 0.00 H new ATOM 0 HA ALA A 39 3.524 -7.316 -0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.792 -7.382 1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.760 -7.987 0.464 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.047 -6.351 1.103 1.00 0.00 H new ATOM 553 N ALA A 40 4.161 -4.187 0.482 1.00 0.00 N ATOM 554 CA ALA A 40 3.571 -2.975 1.037 1.00 0.00 C ATOM 555 C ALA A 40 2.104 -2.848 0.641 1.00 0.00 C ATOM 556 O ALA A 40 1.213 -2.919 1.489 1.00 0.00 O ATOM 557 CB ALA A 40 4.351 -1.752 0.578 1.00 0.00 C ATOM 0 H ALA A 40 5.077 -4.053 0.053 1.00 0.00 H new ATOM 0 HA ALA A 40 3.623 -3.039 2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.900 -0.854 0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.384 -1.832 0.915 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.328 -1.693 -0.510 1.00 0.00 H new ATOM 563 N LEU A 41 1.858 -2.659 -0.651 1.00 0.00 N ATOM 564 CA LEU A 41 0.498 -2.522 -1.159 1.00 0.00 C ATOM 565 C LEU A 41 -0.398 -3.635 -0.625 1.00 0.00 C ATOM 566 O LEU A 41 -1.443 -3.373 -0.031 1.00 0.00 O ATOM 567 CB LEU A 41 0.499 -2.541 -2.688 1.00 0.00 C ATOM 568 CG LEU A 41 0.849 -1.221 -3.376 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.519 -1.479 -4.716 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.398 -0.367 -3.557 1.00 0.00 C ATOM 0 H LEU A 41 2.583 -2.597 -1.366 1.00 0.00 H new ATOM 0 HA LEU A 41 0.103 -1.566 -0.814 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.207 -3.300 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.488 -2.854 -3.028 1.00 0.00 H new ATOM 0 HG LEU A 41 1.549 -0.677 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.761 -0.528 -5.191 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.434 -2.050 -4.561 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.843 -2.044 -5.358 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.130 0.569 -4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.121 -0.905 -4.170 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.837 -0.153 -2.583 1.00 0.00 H new ATOM 582 N ASN A 42 0.020 -4.878 -0.840 1.00 0.00 N ATOM 583 CA ASN A 42 -0.744 -6.032 -0.380 1.00 0.00 C ATOM 584 C ASN A 42 -1.404 -5.746 0.966 1.00 0.00 C ATOM 585 O ASN A 42 -2.624 -5.835 1.103 1.00 0.00 O ATOM 586 CB ASN A 42 0.164 -7.258 -0.264 1.00 0.00 C ATOM 587 CG ASN A 42 0.882 -7.570 -1.563 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.465 -8.446 -2.321 1.00 0.00 O ATOM 589 ND2 ASN A 42 1.968 -6.852 -1.826 1.00 0.00 N ATOM 0 H ASN A 42 0.884 -5.112 -1.330 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.525 -6.234 -1.113 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.899 -7.089 0.523 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.431 -8.121 0.035 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.493 -7.017 -2.685 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.277 -6.136 -1.169 1.00 0.00 H new ATOM 596 N VAL A 43 -0.588 -5.400 1.957 1.00 0.00 N ATOM 597 CA VAL A 43 -1.092 -5.099 3.292 1.00 0.00 C ATOM 598 C VAL A 43 -2.144 -3.996 3.246 1.00 0.00 C ATOM 599 O VAL A 43 -3.153 -4.056 3.950 1.00 0.00 O ATOM 600 CB VAL A 43 0.046 -4.669 4.237 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.508 -4.300 5.605 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.087 -5.771 4.353 1.00 0.00 C ATOM 0 H VAL A 43 0.424 -5.321 1.861 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.545 -6.014 3.674 1.00 0.00 H new ATOM 0 HB VAL A 43 0.530 -3.787 3.818 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.310 -3.999 6.260 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.213 -3.475 5.502 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.019 -5.162 6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.883 -5.450 5.024 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.620 -6.673 4.749 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.505 -5.982 3.369 1.00 0.00 H new ATOM 612 N LEU A 44 -1.902 -2.990 2.413 1.00 0.00 N ATOM 613 CA LEU A 44 -2.830 -1.873 2.274 1.00 0.00 C ATOM 614 C LEU A 44 -4.133 -2.324 1.623 1.00 0.00 C ATOM 615 O LEU A 44 -5.209 -1.822 1.950 1.00 0.00 O ATOM 616 CB LEU A 44 -2.193 -0.756 1.445 1.00 0.00 C ATOM 617 CG LEU A 44 -0.942 -0.108 2.039 1.00 0.00 C ATOM 618 CD1 LEU A 44 -0.042 0.426 0.936 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.324 1.004 3.004 1.00 0.00 C ATOM 0 H LEU A 44 -1.072 -2.925 1.824 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.056 -1.495 3.271 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.938 -1.159 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.940 0.022 1.286 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.391 -0.868 2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.843 0.884 1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.260 -0.394 0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.583 1.172 0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.421 1.454 3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.898 1.764 2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.927 0.592 3.813 1.00 0.00 H new ATOM 631 N LEU A 45 -4.030 -3.277 0.704 1.00 0.00 N ATOM 632 CA LEU A 45 -5.201 -3.799 0.008 1.00 0.00 C ATOM 633 C LEU A 45 -5.992 -4.744 0.907 1.00 0.00 C ATOM 634 O LEU A 45 -7.139 -4.466 1.263 1.00 0.00 O ATOM 635 CB LEU A 45 -4.778 -4.528 -1.269 1.00 0.00 C ATOM 636 CG LEU A 45 -3.845 -3.757 -2.203 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.183 -4.702 -3.194 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.609 -2.663 -2.935 1.00 0.00 C ATOM 0 H LEU A 45 -3.147 -3.704 0.423 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.841 -2.957 -0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.288 -5.460 -0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.676 -4.796 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.065 -3.289 -1.602 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.522 -4.136 -3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.603 -5.449 -2.652 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.949 -5.199 -3.790 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.930 -2.124 -3.595 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.409 -3.110 -3.524 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.036 -1.970 -2.210 1.00 0.00 H new ATOM 650 N THR A 46 -5.373 -5.861 1.275 1.00 0.00 N ATOM 651 CA THR A 46 -6.018 -6.846 2.134 1.00 0.00 C ATOM 652 C THR A 46 -6.836 -6.169 3.228 1.00 0.00 C ATOM 653 O THR A 46 -7.953 -6.589 3.530 1.00 0.00 O ATOM 654 CB THR A 46 -4.985 -7.784 2.786 1.00 0.00 C ATOM 655 OG1 THR A 46 -5.656 -8.832 3.496 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.083 -7.017 3.740 1.00 0.00 C ATOM 0 H THR A 46 -4.425 -6.106 0.991 1.00 0.00 H new ATOM 0 HA THR A 46 -6.681 -7.434 1.500 1.00 0.00 H new ATOM 0 HB THR A 46 -4.369 -8.215 1.997 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.993 -9.425 3.907 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.362 -7.701 4.188 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.553 -6.238 3.192 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.687 -6.561 4.525 1.00 0.00 H new