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= -0.0155 X(o=-0.015,f=-0.12) USER MOD Single : A 174 ASN : amide:sc= -0.195 K(o=-0.2,f=-1.1) USER MOD Single : A 177 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0257 K(o=-0.026,f=-0.9) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0271) USER MOD Single : A 186 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.56) USER MOD Single : A 187 HIS :FLIP no HD1:sc= -0.911 F(o=-1.5,f=-0.91) USER MOD Single : A 188 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0.0565 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 120:sc= -2.83! USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 17.645 -0.139 1.274 1.00 0.00 N ATOM 2 CA ASN A 173 16.821 -0.880 2.216 1.00 0.00 C ATOM 3 C ASN A 173 15.626 -0.019 2.628 1.00 0.00 C ATOM 4 O ASN A 173 14.478 -0.437 2.484 1.00 0.00 O ATOM 5 CB ASN A 173 17.609 -1.229 3.479 1.00 0.00 C ATOM 6 CG ASN A 173 17.639 -2.743 3.706 1.00 0.00 C ATOM 7 OD1 ASN A 173 17.948 -3.523 2.821 1.00 0.00 O ATOM 8 ND2 ASN A 173 17.301 -3.111 4.938 1.00 0.00 N ATOM 0 HA ASN A 173 16.494 -1.799 1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 173 18.627 -0.850 3.393 1.00 0.00 H new ATOM 0 HB3 ASN A 173 17.158 -0.737 4.341 1.00 0.00 H new ATOM 0 HD21 ASN A 173 17.290 -4.099 5.190 1.00 0.00 H new ATOM 0 HD22 ASN A 173 17.053 -2.405 5.631 1.00 0.00 H new ATOM 15 N ASN A 174 15.936 1.167 3.130 1.00 0.00 N ATOM 16 CA ASN A 174 14.901 2.090 3.563 1.00 0.00 C ATOM 17 C ASN A 174 13.935 2.348 2.404 1.00 0.00 C ATOM 18 O ASN A 174 12.732 2.128 2.533 1.00 0.00 O ATOM 19 CB ASN A 174 15.501 3.432 3.986 1.00 0.00 C ATOM 20 CG ASN A 174 14.403 4.434 4.349 1.00 0.00 C ATOM 21 OD1 ASN A 174 13.274 4.077 4.643 1.00 0.00 O ATOM 22 ND2 ASN A 174 14.797 5.704 4.315 1.00 0.00 N ATOM 0 H ASN A 174 16.889 1.510 3.247 1.00 0.00 H new ATOM 0 HA ASN A 174 14.385 1.642 4.412 1.00 0.00 H new ATOM 0 HB2 ASN A 174 16.162 3.286 4.841 1.00 0.00 H new ATOM 0 HB3 ASN A 174 16.111 3.833 3.176 1.00 0.00 H new ATOM 0 HD21 ASN A 174 14.138 6.449 4.544 1.00 0.00 H new ATOM 0 HD22 ASN A 174 15.758 5.933 4.060 1.00 0.00 H new ATOM 29 N PHE A 175 14.499 2.809 1.298 1.00 0.00 N ATOM 30 CA PHE A 175 13.704 3.099 0.117 1.00 0.00 C ATOM 31 C PHE A 175 12.650 2.014 -0.114 1.00 0.00 C ATOM 32 O PHE A 175 11.473 2.316 -0.302 1.00 0.00 O ATOM 33 CB PHE A 175 14.663 3.123 -1.074 1.00 0.00 C ATOM 34 CG PHE A 175 13.971 3.015 -2.434 1.00 0.00 C ATOM 35 CD1 PHE A 175 13.222 4.048 -2.900 1.00 0.00 C ATOM 36 CD2 PHE A 175 14.104 1.883 -3.176 1.00 0.00 C ATOM 37 CE1 PHE A 175 12.579 3.948 -4.162 1.00 0.00 C ATOM 38 CE2 PHE A 175 13.461 1.782 -4.438 1.00 0.00 C ATOM 39 CZ PHE A 175 12.713 2.816 -4.904 1.00 0.00 C ATOM 0 H PHE A 175 15.498 2.989 1.195 1.00 0.00 H new ATOM 0 HA PHE A 175 13.187 4.050 0.242 1.00 0.00 H new ATOM 0 HB2 PHE A 175 15.240 4.047 -1.044 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.372 2.301 -0.973 1.00 0.00 H new ATOM 0 HD1 PHE A 175 13.115 4.946 -2.310 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.699 1.061 -2.805 1.00 0.00 H new ATOM 0 HE1 PHE A 175 11.984 4.770 -4.532 1.00 0.00 H new ATOM 0 HE2 PHE A 175 13.567 0.883 -5.027 1.00 0.00 H new ATOM 0 HZ PHE A 175 12.225 2.739 -5.864 1.00 0.00 H new ATOM 49 N VAL A 176 13.111 0.772 -0.092 1.00 0.00 N ATOM 50 CA VAL A 176 12.224 -0.360 -0.298 1.00 0.00 C ATOM 51 C VAL A 176 11.072 -0.288 0.707 1.00 0.00 C ATOM 52 O VAL A 176 9.911 -0.179 0.319 1.00 0.00 O ATOM 53 CB VAL A 176 13.014 -1.667 -0.208 1.00 0.00 C ATOM 54 CG1 VAL A 176 12.123 -2.814 0.274 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.665 -2.006 -1.551 1.00 0.00 C ATOM 0 H VAL A 176 14.088 0.525 0.065 1.00 0.00 H new ATOM 0 HA VAL A 176 11.788 -0.327 -1.297 1.00 0.00 H new ATOM 0 HB VAL A 176 13.809 -1.529 0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.709 -3.731 0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.727 -2.577 1.261 1.00 0.00 H new ATOM 0 HG13 VAL A 176 11.298 -2.952 -0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 176 14.221 -2.939 -1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.893 -2.116 -2.312 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.346 -1.205 -1.838 1.00 0.00 H new ATOM 65 N HIS A 177 11.435 -0.353 1.980 1.00 0.00 N ATOM 66 CA HIS A 177 10.447 -0.296 3.044 1.00 0.00 C ATOM 67 C HIS A 177 9.440 0.817 2.750 1.00 0.00 C ATOM 68 O HIS A 177 8.287 0.744 3.173 1.00 0.00 O ATOM 69 CB HIS A 177 11.124 -0.139 4.407 1.00 0.00 C ATOM 70 CG HIS A 177 10.391 -0.819 5.538 1.00 0.00 C ATOM 71 ND1 HIS A 177 10.982 -1.775 6.346 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.112 -0.671 5.989 1.00 0.00 C ATOM 73 CE1 HIS A 177 10.089 -2.179 7.238 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.932 -1.494 7.015 1.00 0.00 N ATOM 0 H HIS A 177 12.400 -0.445 2.298 1.00 0.00 H new ATOM 0 HA HIS A 177 9.896 -1.236 3.084 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.135 -0.543 4.348 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.218 0.923 4.635 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.372 0.001 5.581 1.00 0.00 H new ATOM 0 HE1 HIS A 177 10.250 -2.921 8.006 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.069 -1.597 7.549 1.00 0.00 H new ATOM 83 N ASP A 178 9.912 1.823 2.027 1.00 0.00 N ATOM 84 CA ASP A 178 9.067 2.950 1.672 1.00 0.00 C ATOM 85 C ASP A 178 8.140 2.545 0.525 1.00 0.00 C ATOM 86 O ASP A 178 6.945 2.836 0.555 1.00 0.00 O ATOM 87 CB ASP A 178 9.906 4.140 1.203 1.00 0.00 C ATOM 88 CG ASP A 178 9.306 5.514 1.510 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.191 5.772 1.008 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.978 6.276 2.241 1.00 0.00 O ATOM 0 H ASP A 178 10.869 1.880 1.678 1.00 0.00 H new ATOM 0 HA ASP A 178 8.497 3.236 2.556 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.890 4.078 1.668 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.056 4.058 0.127 1.00 0.00 H new ATOM 95 N CYS A 179 8.725 1.880 -0.460 1.00 0.00 N ATOM 96 CA CYS A 179 7.965 1.432 -1.616 1.00 0.00 C ATOM 97 C CYS A 179 6.951 0.387 -1.147 1.00 0.00 C ATOM 98 O CYS A 179 5.800 0.393 -1.584 1.00 0.00 O ATOM 99 CB CYS A 179 8.878 0.888 -2.716 1.00 0.00 C ATOM 100 SG CYS A 179 8.421 1.625 -4.328 1.00 0.00 S ATOM 0 H CYS A 179 9.716 1.640 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 179 7.437 2.277 -2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.918 1.117 -2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.794 -0.198 -2.766 1.00 0.00 H new ATOM 0 HG CYS A 179 9.203 1.159 -5.256 1.00 0.00 H new ATOM 106 N VAL A 180 7.413 -0.485 -0.264 1.00 0.00 N ATOM 107 CA VAL A 180 6.559 -1.535 0.268 1.00 0.00 C ATOM 108 C VAL A 180 5.209 -0.936 0.665 1.00 0.00 C ATOM 109 O VAL A 180 4.203 -1.165 -0.004 1.00 0.00 O ATOM 110 CB VAL A 180 7.263 -2.243 1.427 1.00 0.00 C ATOM 111 CG1 VAL A 180 6.276 -2.570 2.551 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.981 -3.505 0.944 1.00 0.00 C ATOM 0 H VAL A 180 8.367 -0.487 0.097 1.00 0.00 H new ATOM 0 HA VAL A 180 6.367 -2.293 -0.491 1.00 0.00 H new ATOM 0 HB VAL A 180 8.014 -1.563 1.828 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.802 -3.073 3.362 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.831 -1.648 2.924 1.00 0.00 H new ATOM 0 HG13 VAL A 180 5.492 -3.223 2.168 1.00 0.00 H new ATOM 0 HG21 VAL A 180 8.473 -3.989 1.788 1.00 0.00 H new ATOM 0 HG22 VAL A 180 7.256 -4.190 0.505 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.726 -3.236 0.195 1.00 0.00 H new ATOM 122 N ASN A 181 5.230 -0.180 1.753 1.00 0.00 N ATOM 123 CA ASN A 181 4.019 0.454 2.247 1.00 0.00 C ATOM 124 C ASN A 181 3.311 1.164 1.090 1.00 0.00 C ATOM 125 O ASN A 181 2.099 1.039 0.930 1.00 0.00 O ATOM 126 CB ASN A 181 4.342 1.500 3.316 1.00 0.00 C ATOM 127 CG ASN A 181 3.239 1.559 4.375 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.057 1.482 4.083 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.689 1.699 5.619 1.00 0.00 N ATOM 0 H ASN A 181 6.066 0.008 2.306 1.00 0.00 H new ATOM 0 HA ASN A 181 3.385 -0.320 2.679 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.294 1.259 3.790 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.456 2.479 2.850 1.00 0.00 H new ATOM 0 HD21 ASN A 181 3.031 1.748 6.397 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.692 1.757 5.795 1.00 0.00 H new ATOM 136 N ILE A 182 4.100 1.893 0.315 1.00 0.00 N ATOM 137 CA ILE A 182 3.565 2.623 -0.822 1.00 0.00 C ATOM 138 C ILE A 182 2.733 1.674 -1.686 1.00 0.00 C ATOM 139 O ILE A 182 1.780 2.096 -2.338 1.00 0.00 O ATOM 140 CB ILE A 182 4.689 3.325 -1.586 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.219 4.527 -0.800 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.235 3.716 -2.994 1.00 0.00 C ATOM 143 CD1 ILE A 182 6.582 4.972 -1.335 1.00 0.00 C ATOM 0 H ILE A 182 5.106 1.994 0.452 1.00 0.00 H new ATOM 0 HA ILE A 182 2.897 3.416 -0.485 1.00 0.00 H new ATOM 0 HB ILE A 182 5.516 2.623 -1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.510 5.352 -0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.305 4.267 0.255 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.053 4.213 -3.515 1.00 0.00 H new ATOM 0 HG22 ILE A 182 3.945 2.821 -3.544 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.383 4.393 -2.927 1.00 0.00 H new ATOM 0 HD11 ILE A 182 6.937 5.827 -0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.294 4.152 -1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 182 6.487 5.254 -2.384 1.00 0.00 H new ATOM 155 N THR A 183 3.124 0.408 -1.663 1.00 0.00 N ATOM 156 CA THR A 183 2.428 -0.605 -2.437 1.00 0.00 C ATOM 157 C THR A 183 1.248 -1.167 -1.640 1.00 0.00 C ATOM 158 O THR A 183 0.185 -1.431 -2.200 1.00 0.00 O ATOM 159 CB THR A 183 3.446 -1.671 -2.848 1.00 0.00 C ATOM 160 OG1 THR A 183 3.109 -1.969 -4.200 1.00 0.00 O ATOM 161 CG2 THR A 183 3.237 -2.995 -2.110 1.00 0.00 C ATOM 0 H THR A 183 3.915 0.061 -1.120 1.00 0.00 H new ATOM 0 HA THR A 183 1.996 -0.182 -3.344 1.00 0.00 H new ATOM 0 HB THR A 183 4.454 -1.304 -2.656 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.721 -2.651 -4.547 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.985 -3.717 -2.438 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.336 -2.833 -1.037 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.241 -3.380 -2.329 1.00 0.00 H new ATOM 169 N ILE A 184 1.475 -1.332 -0.346 1.00 0.00 N ATOM 170 CA ILE A 184 0.445 -1.857 0.534 1.00 0.00 C ATOM 171 C ILE A 184 -0.624 -0.785 0.758 1.00 0.00 C ATOM 172 O ILE A 184 -1.717 -1.084 1.237 1.00 0.00 O ATOM 173 CB ILE A 184 1.065 -2.388 1.829 1.00 0.00 C ATOM 174 CG1 ILE A 184 0.312 -3.620 2.333 1.00 0.00 C ATOM 175 CG2 ILE A 184 1.140 -1.288 2.891 1.00 0.00 C ATOM 176 CD1 ILE A 184 1.281 -4.757 2.663 1.00 0.00 C ATOM 0 H ILE A 184 2.358 -1.111 0.115 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.051 -2.711 0.072 1.00 0.00 H new ATOM 0 HB ILE A 184 2.087 -2.701 1.615 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.265 -3.360 3.220 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.399 -3.951 1.576 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.584 -1.691 3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.753 -0.466 2.521 1.00 0.00 H new ATOM 0 HG23 ILE A 184 0.136 -0.923 3.108 1.00 0.00 H new ATOM 0 HD11 ILE A 184 0.720 -5.621 3.019 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.839 -5.031 1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.975 -4.430 3.438 1.00 0.00 H new ATOM 188 N LYS A 185 -0.271 0.440 0.401 1.00 0.00 N ATOM 189 CA LYS A 185 -1.186 1.558 0.556 1.00 0.00 C ATOM 190 C LYS A 185 -2.601 1.109 0.183 1.00 0.00 C ATOM 191 O LYS A 185 -3.496 1.103 1.026 1.00 0.00 O ATOM 192 CB LYS A 185 -0.695 2.767 -0.242 1.00 0.00 C ATOM 193 CG LYS A 185 -1.320 4.061 0.283 1.00 0.00 C ATOM 194 CD LYS A 185 -0.570 4.573 1.514 1.00 0.00 C ATOM 195 CE LYS A 185 0.393 5.702 1.140 1.00 0.00 C ATOM 196 NZ LYS A 185 -0.351 6.959 0.900 1.00 0.00 N ATOM 0 H LYS A 185 0.637 0.684 0.005 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.217 1.883 1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.391 2.832 -0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.946 2.639 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.303 4.820 -0.499 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.366 3.887 0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -1.284 4.930 2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -0.015 3.754 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 185 1.119 5.849 1.940 1.00 0.00 H new ATOM 0 HE3 LYS A 185 0.954 5.428 0.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.175 7.550 0.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -1.289 6.738 0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -0.463 7.473 1.797 1.00 0.00 H new ATOM 210 N GLN A 186 -2.757 0.742 -1.080 1.00 0.00 N ATOM 211 CA GLN A 186 -4.047 0.293 -1.575 1.00 0.00 C ATOM 212 C GLN A 186 -4.563 -0.873 -0.728 1.00 0.00 C ATOM 213 O GLN A 186 -5.749 -0.936 -0.409 1.00 0.00 O ATOM 214 CB GLN A 186 -3.964 -0.096 -3.052 1.00 0.00 C ATOM 215 CG GLN A 186 -4.571 0.991 -3.941 1.00 0.00 C ATOM 216 CD GLN A 186 -6.086 1.074 -3.746 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.779 0.076 -3.639 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.559 2.317 -3.709 1.00 0.00 N ATOM 0 H GLN A 186 -2.011 0.746 -1.776 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.754 1.119 -1.491 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.923 -0.259 -3.331 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.489 -1.038 -3.214 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -4.117 1.954 -3.706 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.346 0.779 -4.986 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -5.922 3.108 -3.805 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.558 2.479 -3.585 1.00 0.00 H new ATOM 227 N HIS A 187 -3.646 -1.767 -0.389 1.00 0.00 N ATOM 228 CA HIS A 187 -3.993 -2.927 0.413 1.00 0.00 C ATOM 229 C HIS A 187 -5.018 -2.527 1.477 1.00 0.00 C ATOM 230 O HIS A 187 -6.207 -2.811 1.335 1.00 0.00 O ATOM 231 CB HIS A 187 -2.739 -3.570 1.010 1.00 0.00 C ATOM 232 CG HIS A 187 -2.700 -5.074 0.883 1.00 0.00 C ATOM 233 ND1 HIS A 187 -1.653 -5.924 0.677 1.00 0.00 N flip ATOM 234 CD2 HIS A 187 -3.833 -5.864 0.967 1.00 0.00 C flip ATOM 235 CE1 HIS A 187 -2.122 -7.165 0.639 1.00 0.00 C flip ATOM 236 NE2 HIS A 187 -3.474 -7.129 0.817 1.00 0.00 N flip ATOM 0 H HIS A 187 -2.663 -1.711 -0.655 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.454 -3.686 -0.219 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -1.860 -3.151 0.520 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.673 -3.303 2.065 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -4.840 -5.508 1.128 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -1.531 -8.057 0.491 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -4.099 -7.935 0.832 1.00 0.00 H new ATOM 245 N THR A 188 -4.521 -1.876 2.517 1.00 0.00 N ATOM 246 CA THR A 188 -5.378 -1.435 3.604 1.00 0.00 C ATOM 247 C THR A 188 -6.704 -0.905 3.055 1.00 0.00 C ATOM 248 O THR A 188 -7.759 -1.136 3.642 1.00 0.00 O ATOM 249 CB THR A 188 -4.605 -0.402 4.427 1.00 0.00 C ATOM 250 OG1 THR A 188 -4.306 -1.081 5.643 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.481 0.774 4.862 1.00 0.00 C ATOM 0 H THR A 188 -3.535 -1.643 2.631 1.00 0.00 H new ATOM 0 HA THR A 188 -5.642 -2.264 4.261 1.00 0.00 H new ATOM 0 HB THR A 188 -3.762 -0.030 3.844 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.803 -0.484 6.236 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.884 1.477 5.443 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.879 1.277 3.981 1.00 0.00 H new ATOM 0 HG23 THR A 188 -6.305 0.407 5.473 1.00 0.00 H new ATOM 259 N VAL A 189 -6.607 -0.204 1.935 1.00 0.00 N ATOM 260 CA VAL A 189 -7.785 0.361 1.300 1.00 0.00 C ATOM 261 C VAL A 189 -8.370 -0.660 0.320 1.00 0.00 C ATOM 262 O VAL A 189 -8.717 -0.313 -0.808 1.00 0.00 O ATOM 263 CB VAL A 189 -7.435 1.694 0.637 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.699 2.474 0.271 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.515 2.527 1.532 1.00 0.00 C ATOM 0 H VAL A 189 -5.730 -0.014 1.451 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.553 0.576 2.043 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.897 1.478 -0.286 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -8.421 3.418 -0.199 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -9.301 1.887 -0.423 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -9.277 2.674 1.173 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -6.282 3.470 1.037 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -7.014 2.729 2.480 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.593 1.977 1.718 1.00 0.00 H new ATOM 275 N THR A 190 -8.459 -1.896 0.786 1.00 0.00 N ATOM 276 CA THR A 190 -8.995 -2.969 -0.034 1.00 0.00 C ATOM 277 C THR A 190 -10.322 -2.544 -0.667 1.00 0.00 C ATOM 278 O THR A 190 -10.438 -2.479 -1.890 1.00 0.00 O ATOM 279 CB THR A 190 -9.111 -4.220 0.839 1.00 0.00 C ATOM 280 OG1 THR A 190 -9.504 -3.719 2.113 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.755 -4.879 1.100 1.00 0.00 C ATOM 0 H THR A 190 -8.169 -2.179 1.722 1.00 0.00 H new ATOM 0 HA THR A 190 -8.332 -3.198 -0.868 1.00 0.00 H new ATOM 0 HB THR A 190 -9.777 -4.937 0.359 1.00 0.00 H new ATOM 0 HG1 THR A 190 -9.604 -4.465 2.741 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.894 -5.762 1.724 1.00 0.00 H new ATOM 0 HG22 THR A 190 -7.304 -5.172 0.152 1.00 0.00 H new ATOM 0 HG23 THR A 190 -7.100 -4.173 1.610 1.00 0.00 H new ATOM 289 N THR A 191 -11.289 -2.266 0.194 1.00 0.00 N ATOM 290 CA THR A 191 -12.603 -1.849 -0.265 1.00 0.00 C ATOM 291 C THR A 191 -13.364 -1.147 0.863 1.00 0.00 C ATOM 292 O THR A 191 -14.580 -1.287 0.975 1.00 0.00 O ATOM 293 CB THR A 191 -13.326 -3.081 -0.810 1.00 0.00 C ATOM 294 OG1 THR A 191 -12.929 -4.134 0.066 1.00 0.00 O ATOM 295 CG2 THR A 191 -12.795 -3.515 -2.177 1.00 0.00 C ATOM 0 H THR A 191 -11.189 -2.321 1.208 1.00 0.00 H new ATOM 0 HA THR A 191 -12.527 -1.117 -1.069 1.00 0.00 H new ATOM 0 HB THR A 191 -14.393 -2.871 -0.885 1.00 0.00 H new ATOM 0 HG1 THR A 191 -13.355 -4.971 -0.215 1.00 0.00 H new ATOM 0 HG21 THR A 191 -13.343 -4.394 -2.518 1.00 0.00 H new ATOM 0 HG22 THR A 191 -12.928 -2.704 -2.893 1.00 0.00 H new ATOM 0 HG23 THR A 191 -11.735 -3.757 -2.096 1.00 0.00 H new ATOM 303 N THR A 192 -12.615 -0.408 1.667 1.00 0.00 N ATOM 304 CA THR A 192 -13.204 0.317 2.782 1.00 0.00 C ATOM 305 C THR A 192 -13.735 1.673 2.315 1.00 0.00 C ATOM 306 O THR A 192 -14.861 2.048 2.640 1.00 0.00 O ATOM 307 CB THR A 192 -12.149 0.423 3.885 1.00 0.00 C ATOM 308 OG1 THR A 192 -12.650 -0.413 4.925 1.00 0.00 O ATOM 309 CG2 THR A 192 -12.103 1.816 4.517 1.00 0.00 C ATOM 0 H THR A 192 -11.606 -0.295 1.570 1.00 0.00 H new ATOM 0 HA THR A 192 -14.067 -0.211 3.187 1.00 0.00 H new ATOM 0 HB THR A 192 -11.169 0.176 3.476 1.00 0.00 H new ATOM 0 HG1 THR A 192 -12.026 -0.405 5.681 1.00 0.00 H new ATOM 0 HG21 THR A 192 -11.338 1.838 5.293 1.00 0.00 H new ATOM 0 HG22 THR A 192 -11.865 2.555 3.752 1.00 0.00 H new ATOM 0 HG23 THR A 192 -13.073 2.048 4.956 1.00 0.00 H new ATOM 317 N THR A 193 -12.900 2.372 1.560 1.00 0.00 N ATOM 318 CA THR A 193 -13.272 3.679 1.045 1.00 0.00 C ATOM 319 C THR A 193 -14.338 3.539 -0.042 1.00 0.00 C ATOM 320 O THR A 193 -15.421 4.114 0.068 1.00 0.00 O ATOM 321 CB THR A 193 -11.999 4.376 0.563 1.00 0.00 C ATOM 322 OG1 THR A 193 -11.164 3.309 0.120 1.00 0.00 O ATOM 323 CG2 THR A 193 -11.210 5.014 1.707 1.00 0.00 C ATOM 0 H THR A 193 -11.967 2.058 1.293 1.00 0.00 H new ATOM 0 HA THR A 193 -13.724 4.297 1.821 1.00 0.00 H new ATOM 0 HB THR A 193 -12.261 5.141 -0.168 1.00 0.00 H new ATOM 0 HG1 THR A 193 -10.957 3.429 -0.830 1.00 0.00 H new ATOM 0 HG21 THR A 193 -10.316 5.495 1.309 1.00 0.00 H new ATOM 0 HG22 THR A 193 -11.831 5.758 2.206 1.00 0.00 H new ATOM 0 HG23 THR A 193 -10.920 4.244 2.422 1.00 0.00 H new ATOM 331 N LYS A 194 -13.995 2.775 -1.069 1.00 0.00 N ATOM 332 CA LYS A 194 -14.910 2.553 -2.176 1.00 0.00 C ATOM 333 C LYS A 194 -15.375 3.904 -2.726 1.00 0.00 C ATOM 334 O LYS A 194 -16.243 4.550 -2.143 1.00 0.00 O ATOM 335 CB LYS A 194 -16.058 1.637 -1.747 1.00 0.00 C ATOM 336 CG LYS A 194 -16.352 0.588 -2.821 1.00 0.00 C ATOM 337 CD LYS A 194 -17.857 0.342 -2.951 1.00 0.00 C ATOM 338 CE LYS A 194 -18.227 -0.054 -4.381 1.00 0.00 C ATOM 339 NZ LYS A 194 -18.976 -1.329 -4.390 1.00 0.00 N ATOM 0 H LYS A 194 -13.096 2.302 -1.158 1.00 0.00 H new ATOM 0 HA LYS A 194 -14.404 2.033 -2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -15.802 1.142 -0.810 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -16.952 2.232 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -15.950 0.920 -3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -15.848 -0.345 -2.570 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -18.161 -0.446 -2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -18.402 1.242 -2.667 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -18.830 0.731 -4.837 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -17.323 -0.152 -4.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -19.219 -1.582 -5.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -18.389 -2.080 -3.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -19.848 -1.223 -3.833 1.00 0.00 H new ATOM 353 N GLY A 195 -14.774 4.290 -3.843 1.00 0.00 N ATOM 354 CA GLY A 195 -15.115 5.550 -4.479 1.00 0.00 C ATOM 355 C GLY A 195 -16.623 5.799 -4.429 1.00 0.00 C ATOM 356 O GLY A 195 -17.348 5.428 -5.351 1.00 0.00 O ATOM 0 H GLY A 195 -14.053 3.751 -4.323 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -14.591 6.366 -3.981 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -14.779 5.541 -5.516 1.00 0.00 H new TER 360 GLY A 195