USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=9 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= -0.164 X(o=-0.16,f=-0.14) USER MOD Single : A 177 HIS : no HD1:sc= -0.205 X(o=-0.2,f=0.045) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN :FLIP amide:sc= -0.158 F(o=-1.8,f=-0.16) 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= -0.168 X(o=-0.17,f=-0.16) USER MOD Single : A 187 HIS :FLIP no HD1:sc= -4.97! C(o=-6!,f=-5!) USER MOD Single : A 188 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0.152 USER MOD Single : A 191 THR OG1 : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 16.600 -1.215 2.203 1.00 0.00 N ATOM 2 CA ASN A 173 15.620 -1.710 3.155 1.00 0.00 C ATOM 3 C ASN A 173 14.600 -0.609 3.449 1.00 0.00 C ATOM 4 O ASN A 173 13.401 -0.800 3.253 1.00 0.00 O ATOM 5 CB ASN A 173 16.284 -2.105 4.475 1.00 0.00 C ATOM 6 CG ASN A 173 16.014 -3.574 4.807 1.00 0.00 C ATOM 7 OD1 ASN A 173 14.981 -3.935 5.346 1.00 0.00 O ATOM 8 ND2 ASN A 173 16.997 -4.398 4.456 1.00 0.00 N ATOM 0 HA ASN A 173 15.138 -2.585 2.719 1.00 0.00 H new ATOM 0 HB2 ASN A 173 17.359 -1.935 4.411 1.00 0.00 H new ATOM 0 HB3 ASN A 173 15.908 -1.472 5.279 1.00 0.00 H new ATOM 0 HD21 ASN A 173 16.912 -5.399 4.635 1.00 0.00 H new ATOM 0 HD22 ASN A 173 17.836 -4.029 4.008 1.00 0.00 H new ATOM 15 N ASN A 174 15.114 0.521 3.914 1.00 0.00 N ATOM 16 CA ASN A 174 14.263 1.652 4.238 1.00 0.00 C ATOM 17 C ASN A 174 13.491 2.079 2.987 1.00 0.00 C ATOM 18 O ASN A 174 12.261 2.031 2.966 1.00 0.00 O ATOM 19 CB ASN A 174 15.092 2.848 4.712 1.00 0.00 C ATOM 20 CG ASN A 174 16.064 2.436 5.819 1.00 0.00 C ATOM 21 OD1 ASN A 174 15.680 1.929 6.861 1.00 0.00 O ATOM 22 ND2 ASN A 174 17.340 2.680 5.537 1.00 0.00 N ATOM 0 H ASN A 174 16.109 0.677 4.074 1.00 0.00 H new ATOM 0 HA ASN A 174 13.584 1.345 5.034 1.00 0.00 H new ATOM 0 HB2 ASN A 174 15.647 3.266 3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 174 14.429 3.632 5.078 1.00 0.00 H new ATOM 0 HD21 ASN A 174 18.066 2.440 6.212 1.00 0.00 H new ATOM 0 HD22 ASN A 174 17.593 3.107 4.646 1.00 0.00 H new ATOM 29 N PHE A 175 14.244 2.485 1.976 1.00 0.00 N ATOM 30 CA PHE A 175 13.646 2.920 0.725 1.00 0.00 C ATOM 31 C PHE A 175 12.534 1.964 0.288 1.00 0.00 C ATOM 32 O PHE A 175 11.534 2.392 -0.287 1.00 0.00 O ATOM 33 CB PHE A 175 14.756 2.908 -0.329 1.00 0.00 C ATOM 34 CG PHE A 175 14.246 2.800 -1.767 1.00 0.00 C ATOM 35 CD1 PHE A 175 14.073 1.577 -2.338 1.00 0.00 C ATOM 36 CD2 PHE A 175 13.967 3.927 -2.476 1.00 0.00 C ATOM 37 CE1 PHE A 175 13.600 1.478 -3.673 1.00 0.00 C ATOM 38 CE2 PHE A 175 13.493 3.826 -3.811 1.00 0.00 C ATOM 39 CZ PHE A 175 13.320 2.605 -4.382 1.00 0.00 C ATOM 0 H PHE A 175 15.263 2.522 1.997 1.00 0.00 H new ATOM 0 HA PHE A 175 13.210 3.912 0.846 1.00 0.00 H new ATOM 0 HB2 PHE A 175 15.346 3.819 -0.231 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.425 2.072 -0.128 1.00 0.00 H new ATOM 0 HD1 PHE A 175 14.295 0.682 -1.776 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.106 4.898 -2.024 1.00 0.00 H new ATOM 0 HE1 PHE A 175 13.462 0.507 -4.126 1.00 0.00 H new ATOM 0 HE2 PHE A 175 13.270 4.721 -4.373 1.00 0.00 H new ATOM 0 HZ PHE A 175 12.961 2.529 -5.398 1.00 0.00 H new ATOM 49 N VAL A 176 12.746 0.689 0.577 1.00 0.00 N ATOM 50 CA VAL A 176 11.774 -0.330 0.222 1.00 0.00 C ATOM 51 C VAL A 176 10.572 -0.234 1.163 1.00 0.00 C ATOM 52 O VAL A 176 9.425 -0.242 0.716 1.00 0.00 O ATOM 53 CB VAL A 176 12.433 -1.712 0.236 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.413 -2.803 0.564 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.135 -1.997 -1.093 1.00 0.00 C ATOM 0 H VAL A 176 13.577 0.338 1.053 1.00 0.00 H new ATOM 0 HA VAL A 176 11.408 -0.169 -0.792 1.00 0.00 H new ATOM 0 HB VAL A 176 13.189 -1.715 1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.908 -3.774 0.567 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.980 -2.613 1.546 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.623 -2.801 -0.187 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.595 -2.985 -1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.407 -1.965 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.904 -1.245 -1.267 1.00 0.00 H new ATOM 65 N HIS A 177 10.874 -0.142 2.450 1.00 0.00 N ATOM 66 CA HIS A 177 9.832 -0.044 3.458 1.00 0.00 C ATOM 67 C HIS A 177 8.796 0.995 3.025 1.00 0.00 C ATOM 68 O HIS A 177 7.615 0.870 3.346 1.00 0.00 O ATOM 69 CB HIS A 177 10.433 0.256 4.833 1.00 0.00 C ATOM 70 CG HIS A 177 9.594 -0.233 5.990 1.00 0.00 C ATOM 71 ND1 HIS A 177 10.144 -0.761 7.144 1.00 0.00 N ATOM 72 CD2 HIS A 177 8.241 -0.266 6.158 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.158 -1.095 7.963 1.00 0.00 C ATOM 74 NE2 HIS A 177 7.979 -0.789 7.350 1.00 0.00 N ATOM 0 H HIS A 177 11.825 -0.133 2.818 1.00 0.00 H new ATOM 0 HA HIS A 177 9.319 -1.001 3.551 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.420 -0.202 4.894 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.574 1.332 4.929 1.00 0.00 H new ATOM 0 HD2 HIS A 177 7.507 0.075 5.443 1.00 0.00 H new ATOM 0 HE1 HIS A 177 9.268 -1.533 8.944 1.00 0.00 H new ATOM 0 HE2 HIS A 177 7.049 -0.937 7.742 1.00 0.00 H new ATOM 83 N ASP A 178 9.275 1.997 2.303 1.00 0.00 N ATOM 84 CA ASP A 178 8.405 3.057 1.823 1.00 0.00 C ATOM 85 C ASP A 178 7.619 2.556 0.609 1.00 0.00 C ATOM 86 O ASP A 178 6.426 2.824 0.484 1.00 0.00 O ATOM 87 CB ASP A 178 9.215 4.281 1.389 1.00 0.00 C ATOM 88 CG ASP A 178 8.510 5.625 1.583 1.00 0.00 C ATOM 89 OD1 ASP A 178 7.492 5.632 2.307 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.006 6.615 1.003 1.00 0.00 O ATOM 0 H ASP A 178 10.255 2.097 2.039 1.00 0.00 H new ATOM 0 HA ASP A 178 7.735 3.337 2.636 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.151 4.295 1.947 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.473 4.172 0.336 1.00 0.00 H new ATOM 95 N CYS A 179 8.321 1.835 -0.253 1.00 0.00 N ATOM 96 CA CYS A 179 7.704 1.293 -1.453 1.00 0.00 C ATOM 97 C CYS A 179 6.644 0.275 -1.029 1.00 0.00 C ATOM 98 O CYS A 179 5.544 0.251 -1.581 1.00 0.00 O ATOM 99 CB CYS A 179 8.741 0.680 -2.395 1.00 0.00 C ATOM 100 SG CYS A 179 8.457 1.265 -4.105 1.00 0.00 S ATOM 0 H CYS A 179 9.311 1.613 -0.145 1.00 0.00 H new ATOM 0 HA CYS A 179 7.230 2.097 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.745 0.953 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.679 -0.408 -2.359 1.00 0.00 H new ATOM 0 HG CYS A 179 9.345 0.740 -4.896 1.00 0.00 H new ATOM 106 N VAL A 180 7.011 -0.543 -0.053 1.00 0.00 N ATOM 107 CA VAL A 180 6.105 -1.561 0.451 1.00 0.00 C ATOM 108 C VAL A 180 4.739 -0.931 0.726 1.00 0.00 C ATOM 109 O VAL A 180 3.790 -1.142 -0.028 1.00 0.00 O ATOM 110 CB VAL A 180 6.712 -2.237 1.682 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.633 -2.559 2.718 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.488 -3.496 1.290 1.00 0.00 C ATOM 0 H VAL A 180 7.924 -0.521 0.402 1.00 0.00 H new ATOM 0 HA VAL A 180 5.957 -2.344 -0.293 1.00 0.00 H new ATOM 0 HB VAL A 180 7.415 -1.538 2.135 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.091 -3.039 3.583 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.143 -1.637 3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.896 -3.231 2.279 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.909 -3.957 2.184 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.815 -4.201 0.801 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.293 -3.229 0.606 1.00 0.00 H new ATOM 122 N ASN A 181 4.681 -0.170 1.810 1.00 0.00 N ATOM 123 CA ASN A 181 3.446 0.492 2.194 1.00 0.00 C ATOM 124 C ASN A 181 2.866 1.224 0.982 1.00 0.00 C ATOM 125 O ASN A 181 1.670 1.135 0.713 1.00 0.00 O ATOM 126 CB ASN A 181 3.695 1.525 3.295 1.00 0.00 C ATOM 127 CG ASN A 181 2.514 1.586 4.265 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.324 1.537 3.674 1.00 0.00 O flip ATOM 129 ND2 ASN A 181 2.673 1.670 5.473 1.00 0.00 N flip ATOM 0 H ASN A 181 5.469 0.002 2.434 1.00 0.00 H new ATOM 0 HA ASN A 181 2.756 -0.268 2.561 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.605 1.270 3.839 1.00 0.00 H new ATOM 0 HB3 ASN A 181 3.855 2.506 2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 181 3.615 1.703 5.862 1.00 0.00 H new ATOM 0 HD22 ASN A 181 1.864 1.707 6.093 1.00 0.00 H new ATOM 136 N ILE A 182 3.742 1.930 0.282 1.00 0.00 N ATOM 137 CA ILE A 182 3.332 2.677 -0.895 1.00 0.00 C ATOM 138 C ILE A 182 2.574 1.746 -1.845 1.00 0.00 C ATOM 139 O ILE A 182 1.675 2.184 -2.562 1.00 0.00 O ATOM 140 CB ILE A 182 4.536 3.365 -1.541 1.00 0.00 C ATOM 141 CG1 ILE A 182 4.963 4.593 -0.734 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.252 3.709 -3.003 1.00 0.00 C ATOM 143 CD1 ILE A 182 6.408 4.983 -1.051 1.00 0.00 C ATOM 0 H ILE A 182 4.734 2.000 0.507 1.00 0.00 H new ATOM 0 HA ILE A 182 2.648 3.479 -0.617 1.00 0.00 H new ATOM 0 HB ILE A 182 5.374 2.667 -1.533 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.300 5.428 -0.958 1.00 0.00 H new ATOM 0 HG13 ILE A 182 4.864 4.385 0.331 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.124 4.197 -3.438 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.034 2.795 -3.556 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.395 4.380 -3.059 1.00 0.00 H new ATOM 0 HD11 ILE A 182 6.686 5.858 -0.464 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.071 4.154 -0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 182 6.498 5.214 -2.112 1.00 0.00 H new ATOM 155 N THR A 183 2.964 0.481 -1.819 1.00 0.00 N ATOM 156 CA THR A 183 2.332 -0.515 -2.668 1.00 0.00 C ATOM 157 C THR A 183 1.074 -1.069 -1.996 1.00 0.00 C ATOM 158 O THR A 183 0.065 -1.304 -2.658 1.00 0.00 O ATOM 159 CB THR A 183 3.373 -1.590 -2.991 1.00 0.00 C ATOM 160 OG1 THR A 183 3.201 -1.831 -4.385 1.00 0.00 O ATOM 161 CG2 THR A 183 3.046 -2.934 -2.338 1.00 0.00 C ATOM 0 H THR A 183 3.710 0.122 -1.223 1.00 0.00 H new ATOM 0 HA THR A 183 1.994 -0.077 -3.607 1.00 0.00 H new ATOM 0 HB THR A 183 4.356 -1.255 -2.661 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.838 -2.515 -4.680 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.815 -3.662 -2.598 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.012 -2.814 -1.255 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.078 -3.286 -2.695 1.00 0.00 H new ATOM 169 N ILE A 184 1.176 -1.261 -0.689 1.00 0.00 N ATOM 170 CA ILE A 184 0.059 -1.783 0.079 1.00 0.00 C ATOM 171 C ILE A 184 -1.018 -0.704 0.203 1.00 0.00 C ATOM 172 O ILE A 184 -2.157 -0.997 0.566 1.00 0.00 O ATOM 173 CB ILE A 184 0.543 -2.326 1.426 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.246 -3.573 1.830 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.492 -1.241 2.505 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.679 -4.782 1.981 1.00 0.00 C ATOM 0 H ILE A 184 2.015 -1.064 -0.143 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.395 -2.629 -0.436 1.00 0.00 H new ATOM 0 HB ILE A 184 1.586 -2.625 1.319 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.767 -3.390 2.770 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.008 -3.785 1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.841 -1.653 3.452 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.132 -0.408 2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.533 -0.889 2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 184 0.093 -5.655 2.269 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.180 -4.978 1.033 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.424 -4.576 2.749 1.00 0.00 H new ATOM 188 N LYS A 185 -0.622 0.521 -0.108 1.00 0.00 N ATOM 189 CA LYS A 185 -1.540 1.646 -0.036 1.00 0.00 C ATOM 190 C LYS A 185 -2.925 1.197 -0.505 1.00 0.00 C ATOM 191 O LYS A 185 -3.879 1.205 0.272 1.00 0.00 O ATOM 192 CB LYS A 185 -0.984 2.840 -0.815 1.00 0.00 C ATOM 193 CG LYS A 185 -1.643 4.145 -0.360 1.00 0.00 C ATOM 194 CD LYS A 185 -0.827 4.813 0.749 1.00 0.00 C ATOM 195 CE LYS A 185 -1.493 4.617 2.113 1.00 0.00 C ATOM 196 NZ LYS A 185 -1.602 5.909 2.827 1.00 0.00 N ATOM 0 H LYS A 185 0.322 0.760 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.646 1.988 0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.095 2.903 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -1.155 2.695 -1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.736 4.824 -1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.652 3.942 -0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.179 4.394 0.768 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -0.725 5.878 0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -2.484 4.183 1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.913 3.913 2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -2.056 5.758 3.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -0.652 6.308 2.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -2.174 6.570 2.264 1.00 0.00 H new ATOM 210 N GLN A 186 -2.992 0.818 -1.773 1.00 0.00 N ATOM 211 CA GLN A 186 -4.246 0.367 -2.353 1.00 0.00 C ATOM 212 C GLN A 186 -4.713 -0.921 -1.672 1.00 0.00 C ATOM 213 O GLN A 186 -5.784 -0.953 -1.068 1.00 0.00 O ATOM 214 CB GLN A 186 -4.110 0.171 -3.864 1.00 0.00 C ATOM 215 CG GLN A 186 -4.674 1.372 -4.627 1.00 0.00 C ATOM 216 CD GLN A 186 -6.195 1.451 -4.478 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.926 0.539 -4.825 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.627 2.591 -3.945 1.00 0.00 N ATOM 0 H GLN A 186 -2.199 0.814 -2.415 1.00 0.00 H new ATOM 0 HA GLN A 186 -5.000 1.136 -2.186 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.060 0.032 -4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.636 -0.735 -4.165 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -4.220 2.290 -4.254 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.412 1.293 -5.682 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -5.959 3.314 -3.677 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.626 2.742 -3.805 1.00 0.00 H new ATOM 227 N HIS A 187 -3.889 -1.950 -1.794 1.00 0.00 N ATOM 228 CA HIS A 187 -4.204 -3.237 -1.198 1.00 0.00 C ATOM 229 C HIS A 187 -4.881 -3.023 0.157 1.00 0.00 C ATOM 230 O HIS A 187 -6.099 -3.150 0.274 1.00 0.00 O ATOM 231 CB HIS A 187 -2.954 -4.113 -1.104 1.00 0.00 C ATOM 232 CG HIS A 187 -3.029 -5.179 -0.037 1.00 0.00 C ATOM 233 ND1 HIS A 187 -2.042 -5.839 0.636 1.00 0.00 N flip ATOM 234 CD2 HIS A 187 -4.229 -5.674 0.445 1.00 0.00 C flip ATOM 235 CE1 HIS A 187 -2.609 -6.689 1.483 1.00 0.00 C flip ATOM 236 NE2 HIS A 187 -3.964 -6.589 1.366 1.00 0.00 N flip ATOM 0 H HIS A 187 -3.002 -1.919 -2.297 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.906 -3.775 -1.835 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.784 -4.591 -2.069 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.091 -3.477 -0.907 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -5.214 -5.367 0.125 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -2.083 -7.351 2.155 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -4.653 -7.125 1.895 1.00 0.00 H new ATOM 245 N THR A 188 -4.062 -2.700 1.148 1.00 0.00 N ATOM 246 CA THR A 188 -4.566 -2.467 2.490 1.00 0.00 C ATOM 247 C THR A 188 -5.846 -1.631 2.441 1.00 0.00 C ATOM 248 O THR A 188 -6.749 -1.822 3.253 1.00 0.00 O ATOM 249 CB THR A 188 -3.448 -1.820 3.309 1.00 0.00 C ATOM 250 OG1 THR A 188 -2.965 -2.877 4.135 1.00 0.00 O ATOM 251 CG2 THR A 188 -3.976 -0.783 4.303 1.00 0.00 C ATOM 0 H THR A 188 -3.052 -2.594 1.047 1.00 0.00 H new ATOM 0 HA THR A 188 -4.845 -3.402 2.976 1.00 0.00 H new ATOM 0 HB THR A 188 -2.732 -1.348 2.636 1.00 0.00 H new ATOM 0 HG1 THR A 188 -2.235 -2.544 4.699 1.00 0.00 H new ATOM 0 HG21 THR A 188 -3.142 -0.354 4.859 1.00 0.00 H new ATOM 0 HG22 THR A 188 -4.496 0.007 3.762 1.00 0.00 H new ATOM 0 HG23 THR A 188 -4.666 -1.263 4.997 1.00 0.00 H new ATOM 259 N VAL A 189 -5.883 -0.719 1.479 1.00 0.00 N ATOM 260 CA VAL A 189 -7.037 0.147 1.314 1.00 0.00 C ATOM 261 C VAL A 189 -8.011 -0.491 0.321 1.00 0.00 C ATOM 262 O VAL A 189 -8.569 0.195 -0.534 1.00 0.00 O ATOM 263 CB VAL A 189 -6.584 1.546 0.891 1.00 0.00 C ATOM 264 CG1 VAL A 189 -7.786 2.461 0.645 1.00 0.00 C ATOM 265 CG2 VAL A 189 -5.638 2.153 1.929 1.00 0.00 C ATOM 0 H VAL A 189 -5.132 -0.562 0.807 1.00 0.00 H new ATOM 0 HA VAL A 189 -7.566 0.262 2.260 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.037 1.451 -0.047 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -7.436 3.449 0.346 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -8.407 2.041 -0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -8.372 2.546 1.560 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -5.331 3.147 1.604 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -6.150 2.227 2.889 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -4.758 1.518 2.035 1.00 0.00 H new ATOM 275 N THR A 190 -8.185 -1.795 0.468 1.00 0.00 N ATOM 276 CA THR A 190 -9.081 -2.534 -0.405 1.00 0.00 C ATOM 277 C THR A 190 -10.399 -1.777 -0.579 1.00 0.00 C ATOM 278 O THR A 190 -10.623 -1.141 -1.608 1.00 0.00 O ATOM 279 CB THR A 190 -9.258 -3.938 0.177 1.00 0.00 C ATOM 280 OG1 THR A 190 -9.262 -3.731 1.586 1.00 0.00 O ATOM 281 CG2 THR A 190 -8.040 -4.831 -0.066 1.00 0.00 C ATOM 0 H THR A 190 -7.721 -2.360 1.179 1.00 0.00 H new ATOM 0 HA THR A 190 -8.664 -2.633 -1.407 1.00 0.00 H new ATOM 0 HB THR A 190 -10.141 -4.404 -0.260 1.00 0.00 H new ATOM 0 HG1 THR A 190 -9.374 -4.591 2.043 1.00 0.00 H new ATOM 0 HG21 THR A 190 -8.218 -5.815 0.367 1.00 0.00 H new ATOM 0 HG22 THR A 190 -7.871 -4.931 -1.138 1.00 0.00 H new ATOM 0 HG23 THR A 190 -7.162 -4.383 0.400 1.00 0.00 H new ATOM 289 N THR A 191 -11.238 -1.872 0.442 1.00 0.00 N ATOM 290 CA THR A 191 -12.528 -1.203 0.415 1.00 0.00 C ATOM 291 C THR A 191 -12.788 -0.492 1.745 1.00 0.00 C ATOM 292 O THR A 191 -13.886 0.010 1.979 1.00 0.00 O ATOM 293 CB THR A 191 -13.592 -2.245 0.065 1.00 0.00 C ATOM 294 OG1 THR A 191 -13.812 -2.063 -1.331 1.00 0.00 O ATOM 295 CG2 THR A 191 -14.949 -1.933 0.700 1.00 0.00 C ATOM 0 H THR A 191 -11.050 -2.402 1.293 1.00 0.00 H new ATOM 0 HA THR A 191 -12.554 -0.422 -0.345 1.00 0.00 H new ATOM 0 HB THR A 191 -13.256 -3.229 0.392 1.00 0.00 H new ATOM 0 HG1 THR A 191 -14.488 -2.701 -1.642 1.00 0.00 H new ATOM 0 HG21 THR A 191 -15.668 -2.703 0.420 1.00 0.00 H new ATOM 0 HG22 THR A 191 -14.846 -1.910 1.785 1.00 0.00 H new ATOM 0 HG23 THR A 191 -15.301 -0.963 0.348 1.00 0.00 H new ATOM 303 N THR A 192 -11.759 -0.472 2.580 1.00 0.00 N ATOM 304 CA THR A 192 -11.863 0.169 3.879 1.00 0.00 C ATOM 305 C THR A 192 -12.123 1.668 3.714 1.00 0.00 C ATOM 306 O THR A 192 -12.910 2.251 4.458 1.00 0.00 O ATOM 307 CB THR A 192 -10.587 -0.143 4.664 1.00 0.00 C ATOM 308 OG1 THR A 192 -11.037 -0.946 5.752 1.00 0.00 O ATOM 309 CG2 THR A 192 -9.993 1.097 5.336 1.00 0.00 C ATOM 0 H THR A 192 -10.850 -0.889 2.382 1.00 0.00 H new ATOM 0 HA THR A 192 -12.712 -0.217 4.444 1.00 0.00 H new ATOM 0 HB THR A 192 -9.847 -0.581 3.994 1.00 0.00 H new ATOM 0 HG1 THR A 192 -10.273 -1.195 6.312 1.00 0.00 H new ATOM 0 HG21 THR A 192 -9.090 0.819 5.879 1.00 0.00 H new ATOM 0 HG22 THR A 192 -9.746 1.839 4.577 1.00 0.00 H new ATOM 0 HG23 THR A 192 -10.720 1.517 6.031 1.00 0.00 H new ATOM 317 N THR A 193 -11.446 2.250 2.735 1.00 0.00 N ATOM 318 CA THR A 193 -11.594 3.670 2.464 1.00 0.00 C ATOM 319 C THR A 193 -12.615 3.895 1.347 1.00 0.00 C ATOM 320 O THR A 193 -13.520 4.716 1.486 1.00 0.00 O ATOM 321 CB THR A 193 -10.209 4.236 2.144 1.00 0.00 C ATOM 322 OG1 THR A 193 -10.013 5.248 3.129 1.00 0.00 O ATOM 323 CG2 THR A 193 -10.180 4.997 0.817 1.00 0.00 C ATOM 0 H THR A 193 -10.794 1.764 2.120 1.00 0.00 H new ATOM 0 HA THR A 193 -11.986 4.201 3.332 1.00 0.00 H new ATOM 0 HB THR A 193 -9.483 3.424 2.112 1.00 0.00 H new ATOM 0 HG1 THR A 193 -9.137 5.667 2.997 1.00 0.00 H new ATOM 0 HG21 THR A 193 -9.175 5.378 0.638 1.00 0.00 H new ATOM 0 HG22 THR A 193 -10.464 4.326 0.006 1.00 0.00 H new ATOM 0 HG23 THR A 193 -10.881 5.830 0.860 1.00 0.00 H new ATOM 331 N LYS A 194 -12.436 3.151 0.265 1.00 0.00 N ATOM 332 CA LYS A 194 -13.331 3.260 -0.875 1.00 0.00 C ATOM 333 C LYS A 194 -13.414 4.723 -1.314 1.00 0.00 C ATOM 334 O LYS A 194 -14.115 5.522 -0.694 1.00 0.00 O ATOM 335 CB LYS A 194 -14.690 2.637 -0.551 1.00 0.00 C ATOM 336 CG LYS A 194 -15.195 1.785 -1.718 1.00 0.00 C ATOM 337 CD LYS A 194 -16.716 1.881 -1.848 1.00 0.00 C ATOM 338 CE LYS A 194 -17.337 0.499 -2.054 1.00 0.00 C ATOM 339 NZ LYS A 194 -18.535 0.336 -1.201 1.00 0.00 N ATOM 0 H LYS A 194 -11.684 2.470 0.154 1.00 0.00 H new ATOM 0 HA LYS A 194 -12.941 2.694 -1.721 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -14.608 2.021 0.345 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -15.412 3.424 -0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -14.726 2.116 -2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -14.904 0.745 -1.567 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -17.133 2.341 -0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -16.973 2.528 -2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -17.609 0.369 -3.101 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -16.606 -0.274 -1.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -18.944 -0.608 -1.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -18.266 0.440 -0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -19.238 1.062 -1.447 1.00 0.00 H new ATOM 353 N GLY A 195 -12.690 5.030 -2.381 1.00 0.00 N ATOM 354 CA GLY A 195 -12.674 6.383 -2.910 1.00 0.00 C ATOM 355 C GLY A 195 -14.092 6.950 -3.008 1.00 0.00 C ATOM 356 O GLY A 195 -15.062 6.198 -3.077 1.00 0.00 O ATOM 0 H GLY A 195 -12.111 4.365 -2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -12.067 7.021 -2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -12.208 6.387 -3.895 1.00 0.00 H new TER 360 GLY A 195