USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 9 GLN : amide:sc= -1.12 X(o=-1.1,f=-0.94) USER MOD Single : A 11 SER OG : rot 160:sc= 0.689 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0.851 K(o=0.85,f=-0.12) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0262 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 178:sc= 0.771 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -6.853 -7.019 -1.711 1.00 0.00 N ATOM 16 CA ILE A 2 -6.474 -6.263 -0.523 1.00 0.00 C ATOM 17 C ILE A 2 -5.166 -5.491 -0.721 1.00 0.00 C ATOM 18 O ILE A 2 -4.963 -4.457 -0.092 1.00 0.00 O ATOM 19 CB ILE A 2 -6.407 -7.205 0.690 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.337 -6.523 2.064 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.206 -8.159 0.626 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.608 -5.792 2.480 1.00 0.00 C ATOM 0 HA ILE A 2 -7.240 -5.510 -0.337 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.358 -7.733 0.612 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.105 -7.277 2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.511 -5.812 2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.205 -8.802 1.506 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.276 -8.773 -0.272 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.283 -7.580 0.599 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.464 -5.342 3.462 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.833 -5.011 1.753 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.437 -6.499 2.522 1.00 0.00 H new ATOM 34 N CYS A 3 -4.276 -5.967 -1.594 1.00 0.00 N ATOM 35 CA CYS A 3 -3.117 -5.176 -2.007 1.00 0.00 C ATOM 36 C CYS A 3 -3.627 -3.857 -2.562 1.00 0.00 C ATOM 37 O CYS A 3 -3.233 -2.780 -2.119 1.00 0.00 O ATOM 38 CB CYS A 3 -2.310 -5.882 -3.111 1.00 0.00 C ATOM 39 SG CYS A 3 -0.648 -6.409 -2.691 1.00 0.00 S ATOM 0 H CYS A 3 -4.335 -6.889 -2.025 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.466 -5.034 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.872 -6.758 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.247 -5.210 -3.967 1.00 0.00 H new ATOM 44 N ASP A 4 -4.531 -3.954 -3.531 1.00 0.00 N ATOM 45 CA ASP A 4 -5.096 -2.802 -4.207 1.00 0.00 C ATOM 46 C ASP A 4 -5.808 -1.906 -3.194 1.00 0.00 C ATOM 47 O ASP A 4 -5.654 -0.690 -3.216 1.00 0.00 O ATOM 48 CB ASP A 4 -6.010 -3.280 -5.336 1.00 0.00 C ATOM 49 CG ASP A 4 -6.690 -2.124 -6.012 1.00 0.00 C ATOM 50 OD1 ASP A 4 -5.975 -1.241 -6.517 1.00 0.00 O ATOM 51 OD2 ASP A 4 -7.941 -2.157 -6.035 1.00 0.00 O ATOM 0 H ASP A 4 -4.893 -4.846 -3.869 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.312 -2.196 -4.661 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.427 -3.840 -6.067 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.760 -3.963 -4.936 1.00 0.00 H new ATOM 56 N ILE A 5 -6.532 -2.509 -2.252 1.00 0.00 N ATOM 57 CA ILE A 5 -7.141 -1.797 -1.136 1.00 0.00 C ATOM 58 C ILE A 5 -6.081 -0.988 -0.378 1.00 0.00 C ATOM 59 O ILE A 5 -6.243 0.213 -0.168 1.00 0.00 O ATOM 60 CB ILE A 5 -7.899 -2.763 -0.205 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.014 -3.473 -0.984 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.484 -2.035 1.005 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.977 -4.340 -0.176 1.00 0.00 C ATOM 0 H ILE A 5 -6.712 -3.513 -2.244 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.876 -1.096 -1.532 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.187 -3.501 0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.597 -2.716 -1.508 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.550 -4.100 -1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.011 -2.748 1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.679 -1.570 1.574 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.180 -1.267 0.666 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.715 -4.784 -0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.420 -5.131 0.326 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.484 -3.725 0.567 1.00 0.00 H new ATOM 75 N ALA A 6 -5.003 -1.634 0.061 1.00 0.00 N ATOM 76 CA ALA A 6 -3.926 -0.989 0.798 1.00 0.00 C ATOM 77 C ALA A 6 -3.332 0.158 -0.014 1.00 0.00 C ATOM 78 O ALA A 6 -2.989 1.195 0.550 1.00 0.00 O ATOM 79 CB ALA A 6 -2.853 -2.025 1.153 1.00 0.00 C ATOM 0 H ALA A 6 -4.854 -2.632 -0.088 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.326 -0.569 1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.048 -1.540 1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.294 -2.809 1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.454 -2.463 0.238 1.00 0.00 H new ATOM 85 N ILE A 7 -3.224 -0.010 -1.329 1.00 0.00 N ATOM 86 CA ILE A 7 -2.676 0.991 -2.231 1.00 0.00 C ATOM 87 C ILE A 7 -3.629 2.180 -2.372 1.00 0.00 C ATOM 88 O ILE A 7 -3.187 3.331 -2.332 1.00 0.00 O ATOM 89 CB ILE A 7 -2.288 0.329 -3.561 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.143 -0.664 -3.295 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.821 1.364 -4.594 1.00 0.00 C ATOM 92 CD1 ILE A 7 -1.038 -1.720 -4.393 1.00 0.00 C ATOM 0 H ILE A 7 -3.521 -0.863 -1.804 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.760 1.411 -1.816 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.165 -0.178 -3.964 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.201 -0.121 -3.223 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.303 -1.154 -2.334 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.555 0.858 -5.522 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.625 2.075 -4.786 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.951 1.896 -4.209 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.217 -2.400 -4.166 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.971 -2.282 -4.448 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.851 -1.233 -5.350 1.00 0.00 H new ATOM 104 N ALA A 8 -4.928 1.916 -2.504 1.00 0.00 N ATOM 105 CA ALA A 8 -5.962 2.940 -2.526 1.00 0.00 C ATOM 106 C ALA A 8 -5.926 3.734 -1.227 1.00 0.00 C ATOM 107 O ALA A 8 -6.017 4.960 -1.204 1.00 0.00 O ATOM 108 CB ALA A 8 -7.328 2.266 -2.649 1.00 0.00 C ATOM 0 H ALA A 8 -5.294 0.969 -2.600 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.791 3.608 -3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.109 3.026 -2.666 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.366 1.686 -3.571 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.485 1.604 -1.797 1.00 0.00 H new ATOM 114 N GLN A 9 -5.812 3.004 -0.123 1.00 0.00 N ATOM 115 CA GLN A 9 -5.791 3.543 1.226 1.00 0.00 C ATOM 116 C GLN A 9 -4.452 4.223 1.505 1.00 0.00 C ATOM 117 O GLN A 9 -4.358 5.057 2.400 1.00 0.00 O ATOM 118 CB GLN A 9 -6.033 2.379 2.189 1.00 0.00 C ATOM 119 CG GLN A 9 -7.532 2.046 2.170 1.00 0.00 C ATOM 120 CD GLN A 9 -7.896 0.756 2.889 1.00 0.00 C ATOM 121 OE1 GLN A 9 -9.041 0.317 2.832 1.00 0.00 O ATOM 122 NE2 GLN A 9 -6.951 0.100 3.539 1.00 0.00 N ATOM 0 H GLN A 9 -5.729 1.988 -0.147 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.566 4.299 1.354 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.447 1.510 1.890 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.716 2.647 3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.081 2.870 2.626 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.864 1.977 1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.004 0.476 3.578 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.169 -0.783 4.001 1.00 0.00 H new ATOM 131 N CYS A 10 -3.442 3.840 0.732 1.00 0.00 N ATOM 132 CA CYS A 10 -2.037 4.142 0.860 1.00 0.00 C ATOM 133 C CYS A 10 -1.650 3.974 2.328 1.00 0.00 C ATOM 134 O CYS A 10 -1.309 4.923 3.028 1.00 0.00 O ATOM 135 CB CYS A 10 -1.636 5.502 0.304 1.00 0.00 C ATOM 136 SG CYS A 10 -2.686 6.964 0.444 1.00 0.00 S ATOM 0 H CYS A 10 -3.615 3.249 -0.082 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.478 3.441 0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.684 5.758 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.444 5.358 -0.759 1.00 0.00 H new ATOM 141 N SER A 11 -1.717 2.725 2.777 1.00 0.00 N ATOM 142 CA SER A 11 -1.385 2.264 4.117 1.00 0.00 C ATOM 143 C SER A 11 -0.304 1.195 3.992 1.00 0.00 C ATOM 144 O SER A 11 -0.564 0.101 3.491 1.00 0.00 O ATOM 145 CB SER A 11 -2.631 1.676 4.796 1.00 0.00 C ATOM 146 OG SER A 11 -2.302 1.128 6.065 1.00 0.00 O ATOM 0 H SER A 11 -2.024 1.961 2.175 1.00 0.00 H new ATOM 0 HA SER A 11 -1.027 3.095 4.724 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.387 2.453 4.915 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.065 0.903 4.162 1.00 0.00 H new ATOM 0 HG SER A 11 -3.113 1.054 6.610 1.00 0.00 H new ATOM 152 N LEU A 12 0.900 1.494 4.472 1.00 0.00 N ATOM 153 CA LEU A 12 1.965 0.507 4.564 1.00 0.00 C ATOM 154 C LEU A 12 1.585 -0.580 5.561 1.00 0.00 C ATOM 155 O LEU A 12 1.955 -1.738 5.406 1.00 0.00 O ATOM 156 CB LEU A 12 3.281 1.180 4.947 1.00 0.00 C ATOM 157 CG LEU A 12 3.721 2.225 3.912 1.00 0.00 C ATOM 158 CD1 LEU A 12 5.005 2.872 4.404 1.00 0.00 C ATOM 159 CD2 LEU A 12 4.030 1.612 2.547 1.00 0.00 C ATOM 0 H LEU A 12 1.161 2.422 4.805 1.00 0.00 H new ATOM 0 HA LEU A 12 2.103 0.038 3.590 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.173 1.659 5.920 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.058 0.423 5.049 1.00 0.00 H new ATOM 0 HG LEU A 12 2.900 2.933 3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.336 3.619 3.682 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.825 3.352 5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.776 2.110 4.517 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.336 2.398 1.856 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.835 0.885 2.649 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.140 1.116 2.161 1.00 0.00 H new ATOM 171 N THR A 13 0.820 -0.227 6.587 1.00 0.00 N ATOM 172 CA THR A 13 0.350 -1.202 7.546 1.00 0.00 C ATOM 173 C THR A 13 -0.590 -2.196 6.871 1.00 0.00 C ATOM 174 O THR A 13 -0.366 -3.402 6.940 1.00 0.00 O ATOM 175 CB THR A 13 -0.264 -0.460 8.737 1.00 0.00 C ATOM 176 OG1 THR A 13 0.616 0.582 9.134 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.515 -1.389 9.925 1.00 0.00 C ATOM 0 H THR A 13 0.515 0.729 6.771 1.00 0.00 H new ATOM 0 HA THR A 13 1.171 -1.804 7.935 1.00 0.00 H new ATOM 0 HB THR A 13 -1.227 -0.057 8.423 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.230 1.064 9.895 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.951 -0.820 10.746 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.202 -2.182 9.628 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.428 -1.829 10.249 1.00 0.00 H new ATOM 185 N LEU A 14 -1.642 -1.722 6.201 1.00 0.00 N ATOM 186 CA LEU A 14 -2.596 -2.627 5.599 1.00 0.00 C ATOM 187 C LEU A 14 -1.952 -3.483 4.509 1.00 0.00 C ATOM 188 O LEU A 14 -2.463 -4.560 4.207 1.00 0.00 O ATOM 189 CB LEU A 14 -3.780 -1.805 5.082 1.00 0.00 C ATOM 190 CG LEU A 14 -5.145 -2.479 5.012 1.00 0.00 C ATOM 191 CD1 LEU A 14 -5.519 -2.934 3.601 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.287 -3.657 5.960 1.00 0.00 C ATOM 0 H LEU A 14 -1.845 -0.731 6.068 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.958 -3.335 6.345 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.876 -0.923 5.715 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.530 -1.453 4.081 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.836 -1.697 5.325 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.501 -3.406 3.619 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.543 -2.071 2.935 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.780 -3.650 3.241 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.283 -4.089 5.857 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.538 -4.411 5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.143 -3.318 6.986 1.00 0.00 H new ATOM 204 N CYS A 15 -0.813 -3.057 3.946 1.00 0.00 N ATOM 205 CA CYS A 15 -0.115 -3.898 2.977 1.00 0.00 C ATOM 206 C CYS A 15 0.171 -5.278 3.552 1.00 0.00 C ATOM 207 O CYS A 15 0.187 -6.247 2.799 1.00 0.00 O ATOM 208 CB CYS A 15 1.191 -3.272 2.488 1.00 0.00 C ATOM 209 SG CYS A 15 1.026 -2.113 1.124 1.00 0.00 S ATOM 0 H CYS A 15 -0.369 -2.160 4.140 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.784 -3.991 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.663 -2.757 3.325 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.866 -4.072 2.184 1.00 0.00 H new ATOM 214 N GLN A 16 0.376 -5.390 4.867 1.00 0.00 N ATOM 215 CA GLN A 16 0.660 -6.674 5.490 1.00 0.00 C ATOM 216 C GLN A 16 -0.456 -7.711 5.299 1.00 0.00 C ATOM 217 O GLN A 16 -0.196 -8.897 5.495 1.00 0.00 O ATOM 218 CB GLN A 16 0.983 -6.480 6.975 1.00 0.00 C ATOM 219 CG GLN A 16 2.251 -5.638 7.144 1.00 0.00 C ATOM 220 CD GLN A 16 2.642 -5.509 8.606 1.00 0.00 C ATOM 221 OE1 GLN A 16 2.484 -4.454 9.214 1.00 0.00 O ATOM 222 NE2 GLN A 16 3.175 -6.565 9.203 1.00 0.00 N ATOM 0 H GLN A 16 0.349 -4.604 5.516 1.00 0.00 H new ATOM 0 HA GLN A 16 1.532 -7.083 4.979 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.146 -5.992 7.474 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.117 -7.450 7.453 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.069 -6.094 6.586 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.090 -4.647 6.720 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.300 -7.435 8.685 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.460 -6.508 10.181 1.00 0.00 H new ATOM 231 N ASP A 17 -1.689 -7.315 4.953 1.00 0.00 N ATOM 232 CA ASP A 17 -2.723 -8.304 4.646 1.00 0.00 C ATOM 233 C ASP A 17 -2.449 -8.931 3.282 1.00 0.00 C ATOM 234 O ASP A 17 -2.823 -10.079 3.054 1.00 0.00 O ATOM 235 CB ASP A 17 -4.146 -7.712 4.652 1.00 0.00 C ATOM 236 CG ASP A 17 -4.797 -7.664 6.019 1.00 0.00 C ATOM 237 OD1 ASP A 17 -4.124 -7.945 7.031 1.00 0.00 O ATOM 238 OD2 ASP A 17 -6.027 -7.455 6.085 1.00 0.00 O ATOM 0 H ASP A 17 -1.987 -6.342 4.881 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.680 -9.056 5.434 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.108 -6.701 4.245 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.774 -8.301 3.984 1.00 0.00 H new ATOM 243 N CYS A 18 -1.859 -8.183 2.352 1.00 0.00 N ATOM 244 CA CYS A 18 -1.557 -8.710 1.030 1.00 0.00 C ATOM 245 C CYS A 18 -0.350 -9.639 1.099 1.00 0.00 C ATOM 246 O CYS A 18 0.522 -9.456 1.945 1.00 0.00 O ATOM 247 CB CYS A 18 -1.270 -7.570 0.059 1.00 0.00 C ATOM 248 SG CYS A 18 -0.943 -8.162 -1.610 1.00 0.00 S ATOM 0 H CYS A 18 -1.582 -7.211 2.493 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.422 -9.271 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.120 -6.888 0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.412 -7.000 0.415 1.00 0.00 H new ATOM 253 N GLU A 19 -0.291 -10.624 0.199 1.00 0.00 N ATOM 254 CA GLU A 19 0.854 -11.496 0.014 1.00 0.00 C ATOM 255 C GLU A 19 2.171 -10.732 0.128 1.00 0.00 C ATOM 256 O GLU A 19 3.011 -11.047 0.971 1.00 0.00 O ATOM 257 CB GLU A 19 0.748 -12.205 -1.337 1.00 0.00 C ATOM 258 CG GLU A 19 1.971 -13.081 -1.648 1.00 0.00 C ATOM 259 CD GLU A 19 1.818 -13.763 -2.984 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.465 -13.075 -3.959 1.00 0.00 O ATOM 261 OE2 GLU A 19 2.013 -14.990 -3.043 1.00 0.00 O ATOM 0 H GLU A 19 -1.062 -10.836 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 19 0.849 -12.241 0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.149 -12.824 -1.348 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.630 -11.461 -2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.872 -12.468 -1.649 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.096 -13.829 -0.865 1.00 0.00 H new ATOM 268 N ASN A 20 2.367 -9.798 -0.799 1.00 0.00 N ATOM 269 CA ASN A 20 3.660 -9.234 -1.104 1.00 0.00 C ATOM 270 C ASN A 20 3.793 -7.855 -0.487 1.00 0.00 C ATOM 271 O ASN A 20 3.736 -6.837 -1.176 1.00 0.00 O ATOM 272 CB ASN A 20 3.899 -9.271 -2.613 1.00 0.00 C ATOM 273 CG ASN A 20 2.798 -8.751 -3.532 1.00 0.00 C ATOM 274 OD1 ASN A 20 2.380 -9.473 -4.427 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.323 -7.525 -3.391 1.00 0.00 N ATOM 0 H ASN A 20 1.611 -9.411 -1.365 1.00 0.00 H new ATOM 0 HA ASN A 20 4.452 -9.834 -0.656 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.803 -8.699 -2.821 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.105 -10.304 -2.892 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.606 -7.179 -4.029 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.673 -6.925 -2.644 1.00 0.00 H new ATOM 282 N THR A 21 4.017 -7.834 0.821 1.00 0.00 N ATOM 283 CA THR A 21 4.241 -6.630 1.596 1.00 0.00 C ATOM 284 C THR A 21 5.165 -5.646 0.861 1.00 0.00 C ATOM 285 O THR A 21 4.696 -4.560 0.569 1.00 0.00 O ATOM 286 CB THR A 21 4.646 -6.957 3.040 1.00 0.00 C ATOM 287 OG1 THR A 21 3.899 -8.064 3.511 1.00 0.00 O ATOM 288 CG2 THR A 21 4.409 -5.798 4.013 1.00 0.00 C ATOM 0 H THR A 21 4.048 -8.683 1.385 1.00 0.00 H new ATOM 0 HA THR A 21 3.297 -6.094 1.692 1.00 0.00 H new ATOM 0 HB THR A 21 5.715 -7.169 3.009 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.163 -8.269 4.432 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.716 -6.096 5.015 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.992 -4.933 3.697 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.350 -5.540 4.020 1.00 0.00 H new ATOM 296 N PRO A 22 6.415 -5.957 0.475 1.00 0.00 N ATOM 297 CA PRO A 22 7.305 -4.946 -0.096 1.00 0.00 C ATOM 298 C PRO A 22 6.865 -4.427 -1.470 1.00 0.00 C ATOM 299 O PRO A 22 7.039 -3.244 -1.763 1.00 0.00 O ATOM 300 CB PRO A 22 8.680 -5.615 -0.172 1.00 0.00 C ATOM 301 CG PRO A 22 8.355 -7.105 -0.270 1.00 0.00 C ATOM 302 CD PRO A 22 7.101 -7.237 0.594 1.00 0.00 C ATOM 0 HA PRO A 22 7.302 -4.055 0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.245 -5.271 -1.038 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.282 -5.394 0.709 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.171 -7.412 -1.300 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.171 -7.722 0.105 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.469 -8.055 0.248 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.359 -7.450 1.631 1.00 0.00 H new ATOM 310 N ILE A 23 6.326 -5.272 -2.345 1.00 0.00 N ATOM 311 CA ILE A 23 5.760 -4.794 -3.598 1.00 0.00 C ATOM 312 C ILE A 23 4.639 -3.807 -3.272 1.00 0.00 C ATOM 313 O ILE A 23 4.572 -2.706 -3.816 1.00 0.00 O ATOM 314 CB ILE A 23 5.291 -5.985 -4.435 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.475 -6.714 -5.085 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.318 -5.570 -5.548 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.467 -7.365 -4.122 1.00 0.00 C ATOM 0 H ILE A 23 6.270 -6.281 -2.210 1.00 0.00 H new ATOM 0 HA ILE A 23 6.502 -4.268 -4.198 1.00 0.00 H new ATOM 0 HB ILE A 23 4.777 -6.649 -3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.082 -7.485 -5.748 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.017 -6.003 -5.709 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.015 -6.451 -6.113 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.438 -5.102 -5.106 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.809 -4.862 -6.216 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.261 -7.850 -4.690 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.899 -6.602 -3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.950 -8.107 -3.514 1.00 0.00 H new ATOM 329 N CYS A 24 3.772 -4.201 -2.344 1.00 0.00 N ATOM 330 CA CYS A 24 2.637 -3.392 -1.939 1.00 0.00 C ATOM 331 C CYS A 24 3.103 -2.080 -1.319 1.00 0.00 C ATOM 332 O CYS A 24 2.571 -1.023 -1.639 1.00 0.00 O ATOM 333 CB CYS A 24 1.747 -4.193 -0.995 1.00 0.00 C ATOM 334 SG CYS A 24 0.290 -3.296 -0.428 1.00 0.00 S ATOM 0 H CYS A 24 3.841 -5.093 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 24 2.045 -3.131 -2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.427 -5.105 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.334 -4.497 -0.129 1.00 0.00 H new ATOM 339 N GLU A 25 4.127 -2.131 -0.469 1.00 0.00 N ATOM 340 CA GLU A 25 4.772 -0.983 0.128 1.00 0.00 C ATOM 341 C GLU A 25 5.200 -0.030 -0.983 1.00 0.00 C ATOM 342 O GLU A 25 4.899 1.161 -0.942 1.00 0.00 O ATOM 343 CB GLU A 25 6.010 -1.460 0.896 1.00 0.00 C ATOM 344 CG GLU A 25 5.767 -2.065 2.285 1.00 0.00 C ATOM 345 CD GLU A 25 7.081 -2.531 2.884 1.00 0.00 C ATOM 346 OE1 GLU A 25 8.134 -2.221 2.293 1.00 0.00 O ATOM 347 OE2 GLU A 25 7.071 -3.143 3.972 1.00 0.00 O ATOM 0 H GLU A 25 4.541 -3.014 -0.171 1.00 0.00 H new ATOM 0 HA GLU A 25 4.090 -0.473 0.808 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.524 -2.203 0.286 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.689 -0.614 1.007 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.303 -1.325 2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.074 -2.903 2.210 1.00 0.00 H new ATOM 354 N LEU A 26 5.919 -0.557 -1.971 1.00 0.00 N ATOM 355 CA LEU A 26 6.407 0.231 -3.087 1.00 0.00 C ATOM 356 C LEU A 26 5.224 0.916 -3.771 1.00 0.00 C ATOM 357 O LEU A 26 5.248 2.120 -4.005 1.00 0.00 O ATOM 358 CB LEU A 26 7.223 -0.654 -4.039 1.00 0.00 C ATOM 359 CG LEU A 26 8.257 0.160 -4.831 1.00 0.00 C ATOM 360 CD1 LEU A 26 9.364 -0.773 -5.319 1.00 0.00 C ATOM 361 CD2 LEU A 26 7.631 0.873 -6.036 1.00 0.00 C ATOM 0 H LEU A 26 6.177 -1.543 -2.015 1.00 0.00 H new ATOM 0 HA LEU A 26 7.081 1.014 -2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.732 -1.430 -3.467 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.550 -1.159 -4.732 1.00 0.00 H new ATOM 0 HG LEU A 26 8.660 0.923 -4.165 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.101 -0.200 -5.882 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.847 -1.243 -4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.935 -1.542 -5.961 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.400 1.436 -6.565 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.194 0.135 -6.708 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.854 1.556 -5.692 1.00 0.00 H new ATOM 373 N ALA A 27 4.161 0.168 -4.057 1.00 0.00 N ATOM 374 CA ALA A 27 2.964 0.725 -4.664 1.00 0.00 C ATOM 375 C ALA A 27 2.319 1.809 -3.785 1.00 0.00 C ATOM 376 O ALA A 27 1.903 2.846 -4.299 1.00 0.00 O ATOM 377 CB ALA A 27 1.992 -0.404 -4.995 1.00 0.00 C ATOM 0 H ALA A 27 4.109 -0.834 -3.874 1.00 0.00 H new ATOM 0 HA ALA A 27 3.243 1.226 -5.591 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.093 0.012 -5.450 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.464 -1.098 -5.691 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.724 -0.933 -4.081 1.00 0.00 H new ATOM 383 N VAL A 28 2.233 1.610 -2.470 1.00 0.00 N ATOM 384 CA VAL A 28 1.717 2.609 -1.539 1.00 0.00 C ATOM 385 C VAL A 28 2.552 3.889 -1.626 1.00 0.00 C ATOM 386 O VAL A 28 2.008 4.984 -1.758 1.00 0.00 O ATOM 387 CB VAL A 28 1.681 2.051 -0.112 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.546 3.157 0.944 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.537 1.052 0.066 1.00 0.00 C ATOM 0 H VAL A 28 2.523 0.742 -2.018 1.00 0.00 H new ATOM 0 HA VAL A 28 0.692 2.857 -1.816 1.00 0.00 H new ATOM 0 HB VAL A 28 2.635 1.545 0.037 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.525 2.710 1.938 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.395 3.837 0.869 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.622 3.710 0.775 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.539 0.675 1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.413 1.547 -0.136 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.668 0.221 -0.627 1.00 0.00 H new ATOM 399 N LYS A 29 3.874 3.759 -1.566 1.00 0.00 N ATOM 400 CA LYS A 29 4.792 4.867 -1.717 1.00 0.00 C ATOM 401 C LYS A 29 4.591 5.532 -3.088 1.00 0.00 C ATOM 402 O LYS A 29 4.618 6.757 -3.217 1.00 0.00 O ATOM 403 CB LYS A 29 6.211 4.321 -1.497 1.00 0.00 C ATOM 404 CG LYS A 29 6.408 3.906 -0.028 1.00 0.00 C ATOM 405 CD LYS A 29 7.730 3.184 0.264 1.00 0.00 C ATOM 406 CE LYS A 29 8.997 4.010 -0.001 1.00 0.00 C ATOM 407 NZ LYS A 29 9.002 5.333 0.657 1.00 0.00 N ATOM 0 H LYS A 29 4.338 2.864 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 29 4.611 5.652 -0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.382 3.464 -2.149 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.945 5.080 -1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.351 4.797 0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.583 3.257 0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.732 2.870 1.308 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.773 2.278 -0.341 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.865 3.444 0.338 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.108 4.150 -1.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.888 5.830 0.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.195 5.893 0.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.927 5.209 1.687 1.00 0.00 H new ATOM 421 N GLY A 30 4.342 4.728 -4.117 1.00 0.00 N ATOM 422 CA GLY A 30 3.958 5.181 -5.442 1.00 0.00 C ATOM 423 C GLY A 30 2.626 5.938 -5.435 1.00 0.00 C ATOM 424 O GLY A 30 2.407 6.817 -6.267 1.00 0.00 O ATOM 0 H GLY A 30 4.405 3.712 -4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.739 5.828 -5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.882 4.322 -6.109 1.00 0.00 H new ATOM 428 N SER A 31 1.740 5.614 -4.491 1.00 0.00 N ATOM 429 CA SER A 31 0.387 6.132 -4.439 1.00 0.00 C ATOM 430 C SER A 31 0.416 7.490 -3.755 1.00 0.00 C ATOM 431 O SER A 31 -0.047 8.459 -4.347 1.00 0.00 O ATOM 432 CB SER A 31 -0.536 5.135 -3.713 1.00 0.00 C ATOM 433 OG SER A 31 -1.904 5.516 -3.710 1.00 0.00 O ATOM 0 H SER A 31 1.955 4.970 -3.729 1.00 0.00 H new ATOM 0 HA SER A 31 -0.014 6.259 -5.445 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.442 4.157 -4.186 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.197 5.025 -2.683 1.00 0.00 H new ATOM 0 HG SER A 31 -2.434 4.827 -3.258 1.00 0.00 H new ATOM 439 N CYS A 32 0.934 7.578 -2.534 1.00 0.00 N ATOM 440 CA CYS A 32 0.786 8.762 -1.687 1.00 0.00 C ATOM 441 C CYS A 32 2.148 9.125 -1.114 1.00 0.00 C ATOM 442 O CYS A 32 2.972 8.225 -0.943 1.00 0.00 O ATOM 443 CB CYS A 32 -0.181 8.430 -0.552 1.00 0.00 C ATOM 444 SG CYS A 32 -1.881 8.136 -1.087 1.00 0.00 S ATOM 0 H CYS A 32 1.471 6.828 -2.100 1.00 0.00 H new ATOM 0 HA CYS A 32 0.399 9.602 -2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.181 7.545 -0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.175 9.250 0.166 1.00 0.00 H new