USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 4 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00422) USER MOD Single : A 7 HIS : no HD1:sc=-0.00713 X(o=-0.0071,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00734) USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= -0.0191 (180deg=-0.136) USER MOD Single : A 21 MET CE :methyl 144:sc= -0.174 (180deg=-0.852) USER MOD Single : A 22 ASN : amide:sc= -1.12! X(o=-1.1!,f=-1.6) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 -9.880 3.041 1.478 1.00 0.00 N ATOM 37 CA LYS A 4 -10.681 1.832 1.591 1.00 0.00 C ATOM 38 C LYS A 4 -10.168 0.750 0.658 1.00 0.00 C ATOM 39 O LYS A 4 -10.512 -0.419 0.802 1.00 0.00 O ATOM 40 CB LYS A 4 -12.163 2.112 1.340 1.00 0.00 C ATOM 41 CG LYS A 4 -12.815 2.922 2.450 1.00 0.00 C ATOM 42 CD LYS A 4 -12.497 2.326 3.812 1.00 0.00 C ATOM 43 CE LYS A 4 -13.141 3.109 4.945 1.00 0.00 C ATOM 44 NZ LYS A 4 -14.612 2.915 4.990 1.00 0.00 N ATOM 0 HA LYS A 4 -10.584 1.472 2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.270 2.648 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -12.692 1.165 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.464 3.953 2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.895 2.947 2.302 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.842 1.293 3.844 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.417 2.306 3.955 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.705 2.798 5.894 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.919 4.169 4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.007 3.439 5.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.036 3.267 4.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.826 1.903 5.097 1.00 0.00 H new ATOM 58 N PHE A 5 -9.336 1.134 -0.293 1.00 0.00 N ATOM 59 CA PHE A 5 -8.630 0.156 -1.104 1.00 0.00 C ATOM 60 C PHE A 5 -7.307 -0.182 -0.429 1.00 0.00 C ATOM 61 O PHE A 5 -6.518 -0.987 -0.923 1.00 0.00 O ATOM 62 CB PHE A 5 -8.404 0.672 -2.533 1.00 0.00 C ATOM 63 CG PHE A 5 -7.419 1.807 -2.645 1.00 0.00 C ATOM 64 CD1 PHE A 5 -7.818 3.119 -2.444 1.00 0.00 C ATOM 65 CD2 PHE A 5 -6.092 1.556 -2.962 1.00 0.00 C ATOM 66 CE1 PHE A 5 -6.913 4.157 -2.559 1.00 0.00 C ATOM 67 CE2 PHE A 5 -5.184 2.590 -3.077 1.00 0.00 C ATOM 68 CZ PHE A 5 -5.594 3.892 -2.874 1.00 0.00 C ATOM 0 H PHE A 5 -9.133 2.107 -0.522 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.237 -0.746 -1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.057 -0.155 -3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.360 0.997 -2.943 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.847 3.332 -2.195 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.765 0.539 -3.121 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.237 5.175 -2.403 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.154 2.380 -3.326 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.885 4.702 -2.961 1.00 0.00 H new ATOM 78 N LEU A 6 -7.088 0.427 0.734 1.00 0.00 N ATOM 79 CA LEU A 6 -5.851 0.241 1.481 1.00 0.00 C ATOM 80 C LEU A 6 -5.806 -1.147 2.108 1.00 0.00 C ATOM 81 O LEU A 6 -4.761 -1.593 2.572 1.00 0.00 O ATOM 82 CB LEU A 6 -5.721 1.319 2.561 1.00 0.00 C ATOM 83 CG LEU A 6 -4.384 1.348 3.308 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.247 1.691 2.360 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.440 2.337 4.462 1.00 0.00 C ATOM 0 H LEU A 6 -7.756 1.056 1.179 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.012 0.332 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.880 2.293 2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.520 1.178 3.288 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.197 0.355 3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.306 1.706 2.911 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.193 0.942 1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.425 2.671 1.918 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.482 2.345 4.982 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.652 3.334 4.076 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.227 2.042 5.156 1.00 0.00 H new ATOM 97 N HIS A 7 -6.936 -1.836 2.092 1.00 0.00 N ATOM 98 CA HIS A 7 -6.997 -3.193 2.612 1.00 0.00 C ATOM 99 C HIS A 7 -6.080 -4.099 1.800 1.00 0.00 C ATOM 100 O HIS A 7 -5.218 -4.786 2.349 1.00 0.00 O ATOM 101 CB HIS A 7 -8.432 -3.728 2.583 1.00 0.00 C ATOM 102 CG HIS A 7 -9.347 -3.066 3.573 1.00 0.00 C ATOM 103 ND1 HIS A 7 -10.002 -3.758 4.564 1.00 0.00 N ATOM 104 CD2 HIS A 7 -9.720 -1.771 3.715 1.00 0.00 C ATOM 105 CE1 HIS A 7 -10.734 -2.922 5.275 1.00 0.00 C ATOM 106 NE2 HIS A 7 -10.582 -1.709 4.781 1.00 0.00 N ATOM 0 H HIS A 7 -7.819 -1.480 1.727 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.663 -3.180 3.649 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.839 -3.595 1.581 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.414 -4.800 2.780 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.398 -0.941 3.103 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -11.353 -3.187 6.119 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -11.031 -0.864 5.133 1.00 0.00 H new ATOM 115 N SER A 8 -6.247 -4.075 0.483 1.00 0.00 N ATOM 116 CA SER A 8 -5.400 -4.855 -0.395 1.00 0.00 C ATOM 117 C SER A 8 -4.107 -4.111 -0.686 1.00 0.00 C ATOM 118 O SER A 8 -3.096 -4.720 -1.037 1.00 0.00 O ATOM 119 CB SER A 8 -6.128 -5.164 -1.692 1.00 0.00 C ATOM 120 OG SER A 8 -7.418 -5.692 -1.436 1.00 0.00 O ATOM 0 H SER A 8 -6.960 -3.524 0.006 1.00 0.00 H new ATOM 0 HA SER A 8 -5.157 -5.793 0.104 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.214 -4.257 -2.290 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.548 -5.878 -2.278 1.00 0.00 H new ATOM 0 HG SER A 8 -7.868 -5.882 -2.285 1.00 0.00 H new ATOM 126 N ALA A 9 -4.135 -2.793 -0.520 1.00 0.00 N ATOM 127 CA ALA A 9 -2.937 -1.978 -0.665 1.00 0.00 C ATOM 128 C ALA A 9 -1.956 -2.272 0.466 1.00 0.00 C ATOM 129 O ALA A 9 -0.826 -1.798 0.464 1.00 0.00 O ATOM 130 CB ALA A 9 -3.286 -0.497 -0.698 1.00 0.00 C ATOM 0 H ALA A 9 -4.976 -2.267 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.464 -2.233 -1.613 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.374 0.089 -0.807 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.948 -0.298 -1.541 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.787 -0.220 0.230 1.00 0.00 H new ATOM 136 N LYS A 10 -2.409 -3.048 1.442 1.00 0.00 N ATOM 137 CA LYS A 10 -1.534 -3.533 2.500 1.00 0.00 C ATOM 138 C LYS A 10 -1.354 -5.045 2.396 1.00 0.00 C ATOM 139 O LYS A 10 -0.451 -5.615 3.010 1.00 0.00 O ATOM 140 CB LYS A 10 -2.092 -3.167 3.875 1.00 0.00 C ATOM 141 CG LYS A 10 -2.088 -1.673 4.164 1.00 0.00 C ATOM 142 CD LYS A 10 -2.763 -1.354 5.488 1.00 0.00 C ATOM 143 CE LYS A 10 -2.055 -2.028 6.649 1.00 0.00 C ATOM 144 NZ LYS A 10 -2.678 -1.682 7.952 1.00 0.00 N ATOM 0 H LYS A 10 -3.378 -3.355 1.523 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.562 -3.054 2.380 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.113 -3.539 3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.508 -3.677 4.641 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.061 -1.309 4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.599 -1.145 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.772 -0.275 5.643 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.803 -1.680 5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.079 -3.109 6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.006 -1.730 6.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.166 -2.162 8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.633 -0.653 8.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.672 -1.989 7.954 1.00 0.00 H new ATOM 158 N LYS A 11 -2.212 -5.696 1.617 1.00 0.00 N ATOM 159 CA LYS A 11 -2.116 -7.135 1.429 1.00 0.00 C ATOM 160 C LYS A 11 -1.117 -7.439 0.318 1.00 0.00 C ATOM 161 O LYS A 11 -0.145 -8.166 0.521 1.00 0.00 O ATOM 162 CB LYS A 11 -3.482 -7.730 1.084 1.00 0.00 C ATOM 163 CG LYS A 11 -3.521 -9.249 1.167 1.00 0.00 C ATOM 164 CD LYS A 11 -3.417 -9.724 2.608 1.00 0.00 C ATOM 165 CE LYS A 11 -3.429 -11.244 2.711 1.00 0.00 C ATOM 166 NZ LYS A 11 -2.170 -11.855 2.206 1.00 0.00 N ATOM 0 H LYS A 11 -2.977 -5.251 1.109 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.773 -7.587 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.230 -7.318 1.761 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.760 -7.422 0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.448 -9.616 0.726 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.702 -9.669 0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.499 -9.338 3.051 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.246 -9.315 3.185 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.579 -11.534 3.751 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.273 -11.637 2.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.205 -12.885 2.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.064 -11.644 1.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.360 -11.463 2.728 1.00 0.00 H new ATOM 180 N PHE A 12 -1.361 -6.854 -0.844 1.00 0.00 N ATOM 181 CA PHE A 12 -0.481 -7.021 -1.992 1.00 0.00 C ATOM 182 C PHE A 12 0.321 -5.750 -2.204 1.00 0.00 C ATOM 183 O PHE A 12 1.498 -5.786 -2.569 1.00 0.00 O ATOM 184 CB PHE A 12 -1.285 -7.320 -3.263 1.00 0.00 C ATOM 185 CG PHE A 12 -2.125 -8.565 -3.192 1.00 0.00 C ATOM 186 CD1 PHE A 12 -1.595 -9.797 -3.540 1.00 0.00 C ATOM 187 CD2 PHE A 12 -3.448 -8.497 -2.786 1.00 0.00 C ATOM 188 CE1 PHE A 12 -2.370 -10.938 -3.480 1.00 0.00 C ATOM 189 CE2 PHE A 12 -4.225 -9.636 -2.724 1.00 0.00 C ATOM 190 CZ PHE A 12 -3.687 -10.858 -3.071 1.00 0.00 C ATOM 0 H PHE A 12 -2.168 -6.255 -1.018 1.00 0.00 H new ATOM 0 HA PHE A 12 0.185 -7.861 -1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.934 -6.471 -3.475 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.594 -7.410 -4.102 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.566 -9.865 -3.861 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.876 -7.543 -2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.946 -11.893 -3.753 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.254 -9.571 -2.404 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.294 -11.750 -3.023 1.00 0.00 H new ATOM 200 N GLY A 13 -0.332 -4.621 -1.949 1.00 0.00 N ATOM 201 CA GLY A 13 0.284 -3.331 -2.174 1.00 0.00 C ATOM 202 C GLY A 13 1.338 -2.987 -1.144 1.00 0.00 C ATOM 203 O GLY A 13 2.002 -1.963 -1.263 1.00 0.00 O ATOM 0 H GLY A 13 -1.285 -4.579 -1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.737 -3.319 -3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.487 -2.561 -2.167 1.00 0.00 H new ATOM 207 N LYS A 14 1.497 -3.835 -0.130 1.00 0.00 N ATOM 208 CA LYS A 14 2.502 -3.600 0.903 1.00 0.00 C ATOM 209 C LYS A 14 3.901 -3.547 0.285 1.00 0.00 C ATOM 210 O LYS A 14 4.779 -2.840 0.773 1.00 0.00 O ATOM 211 CB LYS A 14 2.454 -4.682 1.987 1.00 0.00 C ATOM 212 CG LYS A 14 3.376 -4.395 3.166 1.00 0.00 C ATOM 213 CD LYS A 14 3.304 -5.481 4.226 1.00 0.00 C ATOM 214 CE LYS A 14 4.215 -5.170 5.404 1.00 0.00 C ATOM 215 NZ LYS A 14 5.649 -5.139 5.010 1.00 0.00 N ATOM 0 H LYS A 14 0.947 -4.685 -0.002 1.00 0.00 H new ATOM 0 HA LYS A 14 2.278 -2.640 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.431 -4.778 2.350 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.727 -5.641 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.402 -4.305 2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.107 -3.437 3.611 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.277 -5.582 4.576 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.587 -6.438 3.788 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.936 -4.207 5.833 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.069 -5.919 6.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.243 -5.110 5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.876 -5.991 4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.832 -4.294 4.432 1.00 0.00 H new ATOM 229 N ALA A 15 4.089 -4.283 -0.806 1.00 0.00 N ATOM 230 CA ALA A 15 5.363 -4.296 -1.512 1.00 0.00 C ATOM 231 C ALA A 15 5.556 -3.013 -2.316 1.00 0.00 C ATOM 232 O ALA A 15 6.647 -2.731 -2.805 1.00 0.00 O ATOM 233 CB ALA A 15 5.452 -5.517 -2.417 1.00 0.00 C ATOM 0 H ALA A 15 3.372 -4.879 -1.220 1.00 0.00 H new ATOM 0 HA ALA A 15 6.163 -4.351 -0.774 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.409 -5.514 -2.939 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.369 -6.422 -1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.642 -5.490 -3.146 1.00 0.00 H new ATOM 239 N PHE A 16 4.489 -2.237 -2.443 1.00 0.00 N ATOM 240 CA PHE A 16 4.534 -0.985 -3.183 1.00 0.00 C ATOM 241 C PHE A 16 4.571 0.202 -2.227 1.00 0.00 C ATOM 242 O PHE A 16 5.406 1.095 -2.369 1.00 0.00 O ATOM 243 CB PHE A 16 3.330 -0.877 -4.121 1.00 0.00 C ATOM 244 CG PHE A 16 3.258 -1.984 -5.133 1.00 0.00 C ATOM 245 CD1 PHE A 16 4.093 -1.987 -6.237 1.00 0.00 C ATOM 246 CD2 PHE A 16 2.364 -3.030 -4.972 1.00 0.00 C ATOM 247 CE1 PHE A 16 4.031 -3.005 -7.169 1.00 0.00 C ATOM 248 CE2 PHE A 16 2.295 -4.052 -5.900 1.00 0.00 C ATOM 249 CZ PHE A 16 3.134 -4.040 -7.000 1.00 0.00 C ATOM 0 H PHE A 16 3.577 -2.454 -2.041 1.00 0.00 H new ATOM 0 HA PHE A 16 5.444 -0.972 -3.782 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.416 -0.878 -3.527 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.370 0.079 -4.643 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.802 -1.183 -6.372 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.713 -3.047 -4.111 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.684 -2.991 -8.029 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.588 -4.858 -5.767 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.087 -4.839 -7.725 1.00 0.00 H new ATOM 259 N VAL A 17 3.690 0.195 -1.231 1.00 0.00 N ATOM 260 CA VAL A 17 3.660 1.265 -0.242 1.00 0.00 C ATOM 261 C VAL A 17 4.914 1.181 0.620 1.00 0.00 C ATOM 262 O VAL A 17 5.475 2.196 1.034 1.00 0.00 O ATOM 263 CB VAL A 17 2.386 1.216 0.643 1.00 0.00 C ATOM 264 CG1 VAL A 17 2.320 -0.066 1.459 1.00 0.00 C ATOM 265 CG2 VAL A 17 2.319 2.433 1.555 1.00 0.00 C ATOM 0 H VAL A 17 2.992 -0.535 -1.089 1.00 0.00 H new ATOM 0 HA VAL A 17 3.634 2.217 -0.772 1.00 0.00 H new ATOM 0 HB VAL A 17 1.523 1.230 -0.022 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.415 -0.065 2.066 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.305 -0.924 0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.193 -0.129 2.109 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.419 2.380 2.167 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.197 2.452 2.201 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.294 3.340 0.951 1.00 0.00 H new ATOM 275 N GLY A 18 5.381 -0.046 0.829 1.00 0.00 N ATOM 276 CA GLY A 18 6.609 -0.270 1.555 1.00 0.00 C ATOM 277 C GLY A 18 7.820 -0.145 0.650 1.00 0.00 C ATOM 278 O GLY A 18 8.907 -0.613 0.983 1.00 0.00 O ATOM 0 H GLY A 18 4.921 -0.896 0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.687 0.449 2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.591 -1.262 2.005 1.00 0.00 H new ATOM 282 N GLU A 19 7.610 0.458 -0.512 1.00 0.00 N ATOM 283 CA GLU A 19 8.684 0.727 -1.455 1.00 0.00 C ATOM 284 C GLU A 19 8.742 2.225 -1.732 1.00 0.00 C ATOM 285 O GLU A 19 9.813 2.826 -1.750 1.00 0.00 O ATOM 286 CB GLU A 19 8.457 -0.048 -2.755 1.00 0.00 C ATOM 287 CG GLU A 19 9.657 -0.048 -3.686 1.00 0.00 C ATOM 288 CD GLU A 19 10.860 -0.748 -3.089 1.00 0.00 C ATOM 289 OE1 GLU A 19 10.910 -1.997 -3.130 1.00 0.00 O ATOM 290 OE2 GLU A 19 11.768 -0.055 -2.581 1.00 0.00 O ATOM 0 H GLU A 19 6.692 0.773 -0.826 1.00 0.00 H new ATOM 0 HA GLU A 19 9.632 0.402 -1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.197 -1.078 -2.512 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.603 0.381 -3.279 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.385 -0.536 -4.622 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.924 0.981 -3.928 1.00 0.00 H new ATOM 297 N ILE A 20 7.571 2.826 -1.923 1.00 0.00 N ATOM 298 CA ILE A 20 7.469 4.265 -2.131 1.00 0.00 C ATOM 299 C ILE A 20 7.946 5.019 -0.891 1.00 0.00 C ATOM 300 O ILE A 20 8.574 6.071 -0.995 1.00 0.00 O ATOM 301 CB ILE A 20 6.017 4.681 -2.469 1.00 0.00 C ATOM 302 CG1 ILE A 20 5.543 3.967 -3.742 1.00 0.00 C ATOM 303 CG2 ILE A 20 5.907 6.192 -2.629 1.00 0.00 C ATOM 304 CD1 ILE A 20 4.111 4.284 -4.124 1.00 0.00 C ATOM 0 H ILE A 20 6.677 2.335 -1.938 1.00 0.00 H new ATOM 0 HA ILE A 20 8.107 4.523 -2.976 1.00 0.00 H new ATOM 0 HB ILE A 20 5.373 4.383 -1.641 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.199 4.243 -4.568 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.642 2.891 -3.602 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.877 6.459 -2.866 1.00 0.00 H new ATOM 0 HG22 ILE A 20 6.203 6.679 -1.700 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.562 6.521 -3.436 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.849 3.743 -5.033 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.444 3.982 -3.317 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.009 5.355 -4.297 1.00 0.00 H new ATOM 316 N MET A 21 7.672 4.458 0.282 1.00 0.00 N ATOM 317 CA MET A 21 8.082 5.074 1.543 1.00 0.00 C ATOM 318 C MET A 21 9.591 4.969 1.753 1.00 0.00 C ATOM 319 O MET A 21 10.144 5.569 2.679 1.00 0.00 O ATOM 320 CB MET A 21 7.350 4.430 2.720 1.00 0.00 C ATOM 321 CG MET A 21 5.863 4.747 2.774 1.00 0.00 C ATOM 322 SD MET A 21 5.036 3.955 4.168 1.00 0.00 S ATOM 323 CE MET A 21 5.963 4.634 5.543 1.00 0.00 C ATOM 0 H MET A 21 7.168 3.578 0.388 1.00 0.00 H new ATOM 0 HA MET A 21 7.817 6.130 1.491 1.00 0.00 H new ATOM 0 HB2 MET A 21 7.479 3.349 2.667 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.815 4.761 3.649 1.00 0.00 H new ATOM 0 HG2 MET A 21 5.727 5.826 2.841 1.00 0.00 H new ATOM 0 HG3 MET A 21 5.392 4.424 1.846 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.293 4.802 6.386 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.746 3.934 5.835 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.415 5.580 5.245 1.00 0.00 H new ATOM 333 N ASN A 22 10.255 4.207 0.894 1.00 0.00 N ATOM 334 CA ASN A 22 11.708 4.082 0.949 1.00 0.00 C ATOM 335 C ASN A 22 12.352 5.265 0.239 1.00 0.00 C ATOM 336 O ASN A 22 13.556 5.496 0.356 1.00 0.00 O ATOM 337 CB ASN A 22 12.180 2.776 0.299 1.00 0.00 C ATOM 338 CG ASN A 22 11.626 1.537 0.973 1.00 0.00 C ATOM 339 OD1 ASN A 22 11.326 1.539 2.168 1.00 0.00 O ATOM 340 ND2 ASN A 22 11.489 0.463 0.213 1.00 0.00 N ATOM 0 H ASN A 22 9.812 3.666 0.151 1.00 0.00 H new ATOM 0 HA ASN A 22 12.007 4.070 1.997 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.885 2.773 -0.750 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.269 2.739 0.324 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.124 -0.402 0.613 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.748 0.499 -0.773 1.00 0.00 H new ATOM 347 N SER A 23 11.540 6.014 -0.491 1.00 0.00 N ATOM 348 CA SER A 23 12.018 7.158 -1.241 1.00 0.00 C ATOM 349 C SER A 23 11.598 8.448 -0.540 1.00 0.00 C ATOM 350 O SER A 23 10.435 8.870 -0.707 1.00 0.00 O ATOM 351 CB SER A 23 11.465 7.107 -2.670 1.00 0.00 C ATOM 352 OG SER A 23 12.104 8.047 -3.515 1.00 0.00 O ATOM 353 OXT SER A 23 12.429 9.027 0.191 1.00 0.00 O ATOM 0 H SER A 23 10.538 5.845 -0.578 1.00 0.00 H new ATOM 0 HA SER A 23 13.107 7.133 -1.291 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.598 6.104 -3.076 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.393 7.304 -2.652 1.00 0.00 H new ATOM 0 HG SER A 23 11.727 7.985 -4.417 1.00 0.00 H new