USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 173 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 174 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.12) USER MOD Single : A 177 HIS : no HD1:sc= -0.0364 X(o=-0.036,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.665 K(o=-0.66,f=-5.3!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 186 GLN : amide:sc= -0.321 K(o=-0.32,f=-2.1) USER MOD Single : A 187 HIS : no HD1:sc= -5.59! C(o=-5.6!,f=-5.9!) USER MOD Single : A 188 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 191 THR OG1 : rot 180:sc= 0.00316 USER MOD Single : A 192 THR OG1 : rot 180:sc= 0 USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 194 LYS NZ :NH3+ -161:sc= -0.0228 (180deg=-0.296) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 16.829 -2.056 0.577 1.00 0.00 N ATOM 2 CA ASN A 173 15.852 -2.460 1.574 1.00 0.00 C ATOM 3 C ASN A 173 14.981 -1.257 1.944 1.00 0.00 C ATOM 4 O ASN A 173 13.755 -1.354 1.956 1.00 0.00 O ATOM 5 CB ASN A 173 16.537 -2.957 2.848 1.00 0.00 C ATOM 6 CG ASN A 173 16.120 -4.394 3.170 1.00 0.00 C ATOM 7 OD1 ASN A 173 16.744 -5.357 2.756 1.00 0.00 O ATOM 8 ND2 ASN A 173 15.032 -4.483 3.929 1.00 0.00 N ATOM 0 HA ASN A 173 15.252 -3.265 1.151 1.00 0.00 H new ATOM 0 HB2 ASN A 173 17.619 -2.907 2.727 1.00 0.00 H new ATOM 0 HB3 ASN A 173 16.279 -2.304 3.682 1.00 0.00 H new ATOM 0 HD21 ASN A 173 14.672 -5.398 4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 173 14.557 -3.636 4.241 1.00 0.00 H new ATOM 15 N ASN A 174 15.649 -0.152 2.240 1.00 0.00 N ATOM 16 CA ASN A 174 14.952 1.068 2.610 1.00 0.00 C ATOM 17 C ASN A 174 13.954 1.433 1.509 1.00 0.00 C ATOM 18 O ASN A 174 12.761 1.580 1.772 1.00 0.00 O ATOM 19 CB ASN A 174 15.929 2.234 2.769 1.00 0.00 C ATOM 20 CG ASN A 174 17.082 1.860 3.701 1.00 0.00 C ATOM 21 OD1 ASN A 174 16.917 1.683 4.897 1.00 0.00 O ATOM 22 ND2 ASN A 174 18.258 1.749 3.089 1.00 0.00 N ATOM 0 H ASN A 174 16.666 -0.076 2.231 1.00 0.00 H new ATOM 0 HA ASN A 174 14.444 0.892 3.558 1.00 0.00 H new ATOM 0 HB2 ASN A 174 16.323 2.518 1.793 1.00 0.00 H new ATOM 0 HB3 ASN A 174 15.403 3.102 3.166 1.00 0.00 H new ATOM 0 HD21 ASN A 174 19.090 1.502 3.625 1.00 0.00 H new ATOM 0 HD22 ASN A 174 18.327 1.910 2.084 1.00 0.00 H new ATOM 29 N PHE A 175 14.478 1.571 0.301 1.00 0.00 N ATOM 30 CA PHE A 175 13.648 1.917 -0.840 1.00 0.00 C ATOM 31 C PHE A 175 12.473 0.948 -0.977 1.00 0.00 C ATOM 32 O PHE A 175 11.438 1.297 -1.544 1.00 0.00 O ATOM 33 CB PHE A 175 14.532 1.809 -2.085 1.00 0.00 C ATOM 34 CG PHE A 175 14.708 0.379 -2.600 1.00 0.00 C ATOM 35 CD1 PHE A 175 15.344 -0.547 -1.833 1.00 0.00 C ATOM 36 CD2 PHE A 175 14.229 0.033 -3.825 1.00 0.00 C ATOM 37 CE1 PHE A 175 15.508 -1.874 -2.311 1.00 0.00 C ATOM 38 CE2 PHE A 175 14.393 -1.294 -4.303 1.00 0.00 C ATOM 39 CZ PHE A 175 15.028 -2.219 -3.536 1.00 0.00 C ATOM 0 H PHE A 175 15.468 1.449 0.087 1.00 0.00 H new ATOM 0 HA PHE A 175 13.243 2.921 -0.715 1.00 0.00 H new ATOM 0 HB2 PHE A 175 14.101 2.420 -2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.513 2.226 -1.859 1.00 0.00 H new ATOM 0 HD1 PHE A 175 15.724 -0.273 -0.860 1.00 0.00 H new ATOM 0 HD2 PHE A 175 13.724 0.768 -4.434 1.00 0.00 H new ATOM 0 HE1 PHE A 175 16.014 -2.609 -1.702 1.00 0.00 H new ATOM 0 HE2 PHE A 175 14.013 -1.568 -5.276 1.00 0.00 H new ATOM 0 HZ PHE A 175 15.152 -3.229 -3.899 1.00 0.00 H new ATOM 49 N VAL A 176 12.671 -0.251 -0.449 1.00 0.00 N ATOM 50 CA VAL A 176 11.641 -1.274 -0.505 1.00 0.00 C ATOM 51 C VAL A 176 10.663 -1.071 0.655 1.00 0.00 C ATOM 52 O VAL A 176 9.451 -1.030 0.449 1.00 0.00 O ATOM 53 CB VAL A 176 12.282 -2.663 -0.511 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.348 -3.701 0.116 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.687 -3.074 -1.928 1.00 0.00 C ATOM 0 H VAL A 176 13.530 -0.537 0.020 1.00 0.00 H new ATOM 0 HA VAL A 176 11.070 -1.191 -1.430 1.00 0.00 H new ATOM 0 HB VAL A 176 13.187 -2.617 0.095 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.828 -4.680 0.099 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.132 -3.420 1.147 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.418 -3.743 -0.451 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.140 -4.065 -1.904 1.00 0.00 H new ATOM 0 HG22 VAL A 176 11.804 -3.094 -2.567 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.405 -2.356 -2.324 1.00 0.00 H new ATOM 65 N HIS A 177 11.227 -0.949 1.848 1.00 0.00 N ATOM 66 CA HIS A 177 10.422 -0.752 3.040 1.00 0.00 C ATOM 67 C HIS A 177 9.381 0.339 2.782 1.00 0.00 C ATOM 68 O HIS A 177 8.237 0.228 3.220 1.00 0.00 O ATOM 69 CB HIS A 177 11.307 -0.453 4.252 1.00 0.00 C ATOM 70 CG HIS A 177 10.564 -0.435 5.566 1.00 0.00 C ATOM 71 ND1 HIS A 177 11.106 0.089 6.727 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.316 -0.882 5.890 1.00 0.00 C ATOM 73 CE1 HIS A 177 10.217 -0.043 7.700 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.109 -0.644 7.180 1.00 0.00 N ATOM 0 H HIS A 177 12.233 -0.983 2.014 1.00 0.00 H new ATOM 0 HA HIS A 177 9.884 -1.671 3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.098 -1.201 4.304 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.790 0.513 4.106 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.616 -1.349 5.213 1.00 0.00 H new ATOM 0 HE1 HIS A 177 10.347 0.270 8.725 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.260 -0.873 7.697 1.00 0.00 H new ATOM 83 N ASP A 178 9.814 1.369 2.069 1.00 0.00 N ATOM 84 CA ASP A 178 8.935 2.478 1.746 1.00 0.00 C ATOM 85 C ASP A 178 7.978 2.058 0.629 1.00 0.00 C ATOM 86 O ASP A 178 6.827 2.492 0.597 1.00 0.00 O ATOM 87 CB ASP A 178 9.732 3.688 1.255 1.00 0.00 C ATOM 88 CG ASP A 178 9.104 5.048 1.569 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.805 5.273 2.761 1.00 0.00 O ATOM 90 OD2 ASP A 178 8.938 5.830 0.608 1.00 0.00 O ATOM 0 H ASP A 178 10.763 1.458 1.706 1.00 0.00 H new ATOM 0 HA ASP A 178 8.389 2.748 2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.727 3.653 1.699 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.861 3.605 0.176 1.00 0.00 H new ATOM 95 N CYS A 179 8.490 1.219 -0.260 1.00 0.00 N ATOM 96 CA CYS A 179 7.695 0.735 -1.376 1.00 0.00 C ATOM 97 C CYS A 179 6.533 -0.088 -0.817 1.00 0.00 C ATOM 98 O CYS A 179 5.400 0.033 -1.282 1.00 0.00 O ATOM 99 CB CYS A 179 8.540 -0.069 -2.366 1.00 0.00 C ATOM 100 SG CYS A 179 8.205 0.492 -4.075 1.00 0.00 S ATOM 0 H CYS A 179 9.445 0.862 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 179 7.301 1.581 -1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.598 0.052 -2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.313 -1.131 -2.272 1.00 0.00 H new ATOM 0 HG CYS A 179 8.929 -0.196 -4.907 1.00 0.00 H new ATOM 106 N VAL A 180 6.853 -0.908 0.174 1.00 0.00 N ATOM 107 CA VAL A 180 5.849 -1.751 0.802 1.00 0.00 C ATOM 108 C VAL A 180 4.623 -0.905 1.147 1.00 0.00 C ATOM 109 O VAL A 180 3.594 -0.995 0.477 1.00 0.00 O ATOM 110 CB VAL A 180 6.448 -2.460 2.018 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.422 -2.571 3.148 1.00 0.00 C ATOM 112 CG2 VAL A 180 6.995 -3.837 1.636 1.00 0.00 C ATOM 0 H VAL A 180 7.793 -1.007 0.557 1.00 0.00 H new ATOM 0 HA VAL A 180 5.522 -2.532 0.116 1.00 0.00 H new ATOM 0 HB VAL A 180 7.281 -1.858 2.380 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.873 -3.079 4.000 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.102 -1.573 3.448 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.559 -3.140 2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.415 -4.319 2.519 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.188 -4.451 1.236 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.772 -3.723 0.880 1.00 0.00 H new ATOM 122 N ASN A 181 4.771 -0.102 2.190 1.00 0.00 N ATOM 123 CA ASN A 181 3.688 0.759 2.632 1.00 0.00 C ATOM 124 C ASN A 181 3.130 1.527 1.432 1.00 0.00 C ATOM 125 O ASN A 181 1.915 1.615 1.256 1.00 0.00 O ATOM 126 CB ASN A 181 4.179 1.781 3.659 1.00 0.00 C ATOM 127 CG ASN A 181 3.096 2.081 4.696 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.915 1.871 4.477 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.563 2.584 5.836 1.00 0.00 N ATOM 0 H ASN A 181 5.626 -0.030 2.742 1.00 0.00 H new ATOM 0 HA ASN A 181 2.923 0.130 3.087 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.070 1.400 4.158 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.467 2.702 3.152 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.919 2.818 6.592 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.565 2.735 5.954 1.00 0.00 H new ATOM 136 N ILE A 182 4.043 2.062 0.635 1.00 0.00 N ATOM 137 CA ILE A 182 3.658 2.818 -0.544 1.00 0.00 C ATOM 138 C ILE A 182 2.689 1.985 -1.386 1.00 0.00 C ATOM 139 O ILE A 182 1.826 2.533 -2.070 1.00 0.00 O ATOM 140 CB ILE A 182 4.897 3.282 -1.312 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.588 4.441 -0.589 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.546 3.637 -2.758 1.00 0.00 C ATOM 143 CD1 ILE A 182 4.956 5.781 -0.973 1.00 0.00 C ATOM 0 H ILE A 182 5.049 1.987 0.783 1.00 0.00 H new ATOM 0 HA ILE A 182 3.130 3.727 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 182 5.606 2.455 -1.347 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.516 4.297 0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.649 4.450 -0.839 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.445 3.964 -3.281 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.134 2.761 -3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.809 4.440 -2.767 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.465 6.588 -0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 182 5.051 5.933 -2.048 1.00 0.00 H new ATOM 0 HD13 ILE A 182 3.901 5.778 -0.699 1.00 0.00 H new ATOM 155 N THR A 183 2.865 0.675 -1.307 1.00 0.00 N ATOM 156 CA THR A 183 2.017 -0.240 -2.054 1.00 0.00 C ATOM 157 C THR A 183 0.725 -0.518 -1.282 1.00 0.00 C ATOM 158 O THR A 183 -0.346 -0.621 -1.876 1.00 0.00 O ATOM 159 CB THR A 183 2.830 -1.501 -2.352 1.00 0.00 C ATOM 160 OG1 THR A 183 2.476 -1.832 -3.692 1.00 0.00 O ATOM 161 CG2 THR A 183 2.362 -2.707 -1.534 1.00 0.00 C ATOM 0 H THR A 183 3.582 0.225 -0.738 1.00 0.00 H new ATOM 0 HA THR A 183 1.705 0.195 -3.004 1.00 0.00 H new ATOM 0 HB THR A 183 3.884 -1.311 -2.147 1.00 0.00 H new ATOM 0 HG1 THR A 183 2.960 -2.638 -3.968 1.00 0.00 H new ATOM 0 HG21 THR A 183 2.972 -3.575 -1.784 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.462 -2.487 -0.471 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.318 -2.919 -1.764 1.00 0.00 H new ATOM 169 N ILE A 184 0.870 -0.633 0.030 1.00 0.00 N ATOM 170 CA ILE A 184 -0.273 -0.898 0.888 1.00 0.00 C ATOM 171 C ILE A 184 -1.114 0.373 1.018 1.00 0.00 C ATOM 172 O ILE A 184 -2.265 0.319 1.445 1.00 0.00 O ATOM 173 CB ILE A 184 0.187 -1.472 2.230 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.774 -2.555 2.723 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.376 -0.360 3.265 1.00 0.00 C ATOM 176 CD1 ILE A 184 -1.866 -1.957 3.612 1.00 0.00 C ATOM 0 H ILE A 184 1.761 -0.548 0.520 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.914 -1.660 0.444 1.00 0.00 H new ATOM 0 HB ILE A 184 1.158 -1.946 2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.230 -3.057 1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.220 -3.311 3.280 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.703 -0.794 4.210 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.128 0.344 2.909 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.569 0.163 3.414 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -2.535 -2.749 3.949 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -1.409 -1.476 4.477 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -2.433 -1.219 3.045 1.00 0.00 H new ATOM 188 N LYS A 185 -0.504 1.488 0.642 1.00 0.00 N ATOM 189 CA LYS A 185 -1.182 2.771 0.711 1.00 0.00 C ATOM 190 C LYS A 185 -2.651 2.589 0.326 1.00 0.00 C ATOM 191 O LYS A 185 -3.542 2.804 1.146 1.00 0.00 O ATOM 192 CB LYS A 185 -0.448 3.811 -0.138 1.00 0.00 C ATOM 193 CG LYS A 185 -0.818 5.232 0.294 1.00 0.00 C ATOM 194 CD LYS A 185 0.425 6.121 0.375 1.00 0.00 C ATOM 195 CE LYS A 185 0.286 7.156 1.493 1.00 0.00 C ATOM 196 NZ LYS A 185 1.591 7.381 2.156 1.00 0.00 N ATOM 0 H LYS A 185 0.452 1.529 0.289 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.165 3.156 1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.628 3.667 -0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.699 3.670 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.529 5.658 -0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.313 5.204 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 185 1.306 5.505 0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.577 6.628 -0.578 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.087 8.095 1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.446 6.814 2.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 1.479 8.086 2.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.932 6.487 2.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 2.280 7.728 1.458 1.00 0.00 H new ATOM 210 N GLN A 186 -2.857 2.193 -0.921 1.00 0.00 N ATOM 211 CA GLN A 186 -4.204 1.979 -1.425 1.00 0.00 C ATOM 212 C GLN A 186 -4.804 0.711 -0.813 1.00 0.00 C ATOM 213 O GLN A 186 -5.991 0.674 -0.494 1.00 0.00 O ATOM 214 CB GLN A 186 -4.213 1.907 -2.953 1.00 0.00 C ATOM 215 CG GLN A 186 -4.556 3.268 -3.564 1.00 0.00 C ATOM 216 CD GLN A 186 -6.019 3.632 -3.301 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.774 2.886 -2.698 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.376 4.817 -3.785 1.00 0.00 N ATOM 0 H GLN A 186 -2.115 2.015 -1.598 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.820 2.828 -1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.237 1.579 -3.311 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.939 1.163 -3.281 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -3.905 4.034 -3.143 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.370 3.246 -4.638 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -5.694 5.392 -4.280 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.332 5.152 -3.661 1.00 0.00 H new ATOM 227 N HIS A 187 -3.956 -0.296 -0.669 1.00 0.00 N ATOM 228 CA HIS A 187 -4.387 -1.562 -0.101 1.00 0.00 C ATOM 229 C HIS A 187 -5.368 -1.303 1.045 1.00 0.00 C ATOM 230 O HIS A 187 -6.541 -1.662 0.956 1.00 0.00 O ATOM 231 CB HIS A 187 -3.184 -2.404 0.327 1.00 0.00 C ATOM 232 CG HIS A 187 -3.534 -3.818 0.725 1.00 0.00 C ATOM 233 ND1 HIS A 187 -4.837 -4.282 0.775 1.00 0.00 N ATOM 234 CD2 HIS A 187 -2.739 -4.864 1.092 1.00 0.00 C ATOM 235 CE1 HIS A 187 -4.815 -5.552 1.156 1.00 0.00 C ATOM 236 NE2 HIS A 187 -3.514 -5.910 1.352 1.00 0.00 N ATOM 0 H HIS A 187 -2.972 -0.261 -0.936 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.912 -2.144 -0.858 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.466 -2.435 -0.492 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.690 -1.913 1.166 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.661 -4.844 1.160 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -5.676 -6.190 1.288 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -3.190 -6.830 1.649 1.00 0.00 H new ATOM 245 N THR A 188 -4.850 -0.683 2.095 1.00 0.00 N ATOM 246 CA THR A 188 -5.665 -0.371 3.256 1.00 0.00 C ATOM 247 C THR A 188 -6.943 0.353 2.833 1.00 0.00 C ATOM 248 O THR A 188 -8.003 0.148 3.423 1.00 0.00 O ATOM 249 CB THR A 188 -4.807 0.433 4.235 1.00 0.00 C ATOM 250 OG1 THR A 188 -4.464 -0.506 5.250 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.609 1.505 4.974 1.00 0.00 C ATOM 0 H THR A 188 -3.876 -0.388 2.166 1.00 0.00 H new ATOM 0 HA THR A 188 -5.996 -1.279 3.761 1.00 0.00 H new ATOM 0 HB THR A 188 -3.986 0.903 3.694 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.906 -0.068 5.926 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.952 2.046 5.656 1.00 0.00 H new ATOM 0 HG22 THR A 188 -6.036 2.202 4.253 1.00 0.00 H new ATOM 0 HG23 THR A 188 -6.411 1.033 5.541 1.00 0.00 H new ATOM 259 N VAL A 189 -6.803 1.188 1.813 1.00 0.00 N ATOM 260 CA VAL A 189 -7.934 1.944 1.303 1.00 0.00 C ATOM 261 C VAL A 189 -8.575 1.176 0.144 1.00 0.00 C ATOM 262 O VAL A 189 -9.272 1.762 -0.682 1.00 0.00 O ATOM 263 CB VAL A 189 -7.486 3.353 0.911 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.681 4.211 0.489 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.709 4.018 2.049 1.00 0.00 C ATOM 0 H VAL A 189 -5.923 1.357 1.326 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.695 2.062 2.075 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.817 3.265 0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -8.335 5.208 0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -9.175 3.751 -0.367 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -9.385 4.286 1.317 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -6.402 5.019 1.744 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -7.344 4.087 2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.826 3.423 2.283 1.00 0.00 H new ATOM 275 N THR A 190 -8.314 -0.123 0.121 1.00 0.00 N ATOM 276 CA THR A 190 -8.856 -0.976 -0.922 1.00 0.00 C ATOM 277 C THR A 190 -9.731 -2.073 -0.312 1.00 0.00 C ATOM 278 O THR A 190 -10.881 -2.249 -0.711 1.00 0.00 O ATOM 279 CB THR A 190 -7.686 -1.518 -1.746 1.00 0.00 C ATOM 280 OG1 THR A 190 -7.764 -0.800 -2.975 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.885 -2.978 -2.155 1.00 0.00 C ATOM 0 H THR A 190 -7.734 -0.605 0.808 1.00 0.00 H new ATOM 0 HA THR A 190 -9.510 -0.417 -1.591 1.00 0.00 H new ATOM 0 HB THR A 190 -6.764 -1.424 -1.172 1.00 0.00 H new ATOM 0 HG1 THR A 190 -7.040 -1.088 -3.569 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.027 -3.313 -2.737 1.00 0.00 H new ATOM 0 HG22 THR A 190 -7.981 -3.596 -1.262 1.00 0.00 H new ATOM 0 HG23 THR A 190 -8.789 -3.067 -2.757 1.00 0.00 H new ATOM 289 N THR A 191 -9.151 -2.784 0.643 1.00 0.00 N ATOM 290 CA THR A 191 -9.863 -3.860 1.312 1.00 0.00 C ATOM 291 C THR A 191 -11.220 -3.367 1.818 1.00 0.00 C ATOM 292 O THR A 191 -12.198 -4.113 1.808 1.00 0.00 O ATOM 293 CB THR A 191 -8.961 -4.405 2.421 1.00 0.00 C ATOM 294 OG1 THR A 191 -8.619 -3.253 3.188 1.00 0.00 O ATOM 295 CG2 THR A 191 -7.619 -4.911 1.891 1.00 0.00 C ATOM 0 H THR A 191 -8.196 -2.636 0.970 1.00 0.00 H new ATOM 0 HA THR A 191 -10.085 -4.676 0.624 1.00 0.00 H new ATOM 0 HB THR A 191 -9.474 -5.215 2.939 1.00 0.00 H new ATOM 0 HG1 THR A 191 -8.036 -3.516 3.931 1.00 0.00 H new ATOM 0 HG21 THR A 191 -7.019 -5.286 2.720 1.00 0.00 H new ATOM 0 HG22 THR A 191 -7.790 -5.714 1.174 1.00 0.00 H new ATOM 0 HG23 THR A 191 -7.090 -4.094 1.401 1.00 0.00 H new ATOM 303 N THR A 192 -11.236 -2.115 2.249 1.00 0.00 N ATOM 304 CA THR A 192 -12.457 -1.514 2.758 1.00 0.00 C ATOM 305 C THR A 192 -13.231 -0.837 1.625 1.00 0.00 C ATOM 306 O THR A 192 -14.351 -1.235 1.308 1.00 0.00 O ATOM 307 CB THR A 192 -12.077 -0.558 3.891 1.00 0.00 C ATOM 308 OG1 THR A 192 -12.590 -1.187 5.062 1.00 0.00 O ATOM 309 CG2 THR A 192 -12.837 0.768 3.817 1.00 0.00 C ATOM 0 H THR A 192 -10.423 -1.500 2.256 1.00 0.00 H new ATOM 0 HA THR A 192 -13.131 -2.269 3.163 1.00 0.00 H new ATOM 0 HB THR A 192 -11.005 -0.364 3.859 1.00 0.00 H new ATOM 0 HG1 THR A 192 -12.386 -0.635 5.846 1.00 0.00 H new ATOM 0 HG21 THR A 192 -12.531 1.410 4.643 1.00 0.00 H new ATOM 0 HG22 THR A 192 -12.614 1.263 2.872 1.00 0.00 H new ATOM 0 HG23 THR A 192 -13.908 0.578 3.884 1.00 0.00 H new ATOM 317 N THR A 193 -12.603 0.176 1.045 1.00 0.00 N ATOM 318 CA THR A 193 -13.218 0.911 -0.046 1.00 0.00 C ATOM 319 C THR A 193 -12.844 0.285 -1.391 1.00 0.00 C ATOM 320 O THR A 193 -11.717 -0.173 -1.574 1.00 0.00 O ATOM 321 CB THR A 193 -12.801 2.378 0.078 1.00 0.00 C ATOM 322 OG1 THR A 193 -14.033 3.081 0.207 1.00 0.00 O ATOM 323 CG2 THR A 193 -12.193 2.925 -1.215 1.00 0.00 C ATOM 0 H THR A 193 -11.675 0.504 1.311 1.00 0.00 H new ATOM 0 HA THR A 193 -14.305 0.861 0.008 1.00 0.00 H new ATOM 0 HB THR A 193 -12.082 2.483 0.890 1.00 0.00 H new ATOM 0 HG1 THR A 193 -13.854 4.041 0.294 1.00 0.00 H new ATOM 0 HG21 THR A 193 -11.914 3.969 -1.073 1.00 0.00 H new ATOM 0 HG22 THR A 193 -11.307 2.345 -1.474 1.00 0.00 H new ATOM 0 HG23 THR A 193 -12.924 2.851 -2.020 1.00 0.00 H new ATOM 331 N LYS A 194 -13.811 0.283 -2.296 1.00 0.00 N ATOM 332 CA LYS A 194 -13.598 -0.280 -3.618 1.00 0.00 C ATOM 333 C LYS A 194 -13.336 -1.783 -3.492 1.00 0.00 C ATOM 334 O LYS A 194 -14.231 -2.593 -3.724 1.00 0.00 O ATOM 335 CB LYS A 194 -12.488 0.477 -4.350 1.00 0.00 C ATOM 336 CG LYS A 194 -12.926 0.856 -5.768 1.00 0.00 C ATOM 337 CD LYS A 194 -11.785 0.647 -6.767 1.00 0.00 C ATOM 338 CE LYS A 194 -12.292 0.755 -8.206 1.00 0.00 C ATOM 339 NZ LYS A 194 -13.144 -0.407 -8.545 1.00 0.00 N ATOM 0 H LYS A 194 -14.745 0.663 -2.140 1.00 0.00 H new ATOM 0 HA LYS A 194 -14.492 -0.161 -4.231 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -12.228 1.377 -3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -11.591 -0.140 -4.395 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -13.786 0.253 -6.061 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -13.246 1.898 -5.788 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -11.006 1.389 -6.595 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -11.333 -0.332 -6.609 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -12.859 1.677 -8.329 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -11.447 0.806 -8.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -13.215 -0.496 -9.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -12.723 -1.273 -8.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -14.094 -0.270 -8.144 1.00 0.00 H new ATOM 353 N GLY A 195 -12.107 -2.107 -3.123 1.00 0.00 N ATOM 354 CA GLY A 195 -11.716 -3.498 -2.963 1.00 0.00 C ATOM 355 C GLY A 195 -12.747 -4.265 -2.134 1.00 0.00 C ATOM 356 O GLY A 195 -12.840 -5.488 -2.228 1.00 0.00 O ATOM 0 H GLY A 195 -11.368 -1.431 -2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -11.611 -3.965 -3.942 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -10.741 -3.552 -2.478 1.00 0.00 H new TER 360 GLY A 195