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= -0.0143 X(o=-0.014,f=-0.17) USER MOD Single : A 174 ASN : amide:sc= -0.634 K(o=-0.63,f=-3.5!) USER MOD Single : A 177 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN :FLIP amide:sc= -0.144 F(o=-1.8,f=-0.14) 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= -0.177 K(o=-0.18,f=-1.4) USER MOD Single : A 187 HIS :FLIP no HD1:sc= -4.9! C(o=-5.9!,f=-4.9!) USER MOD Single : A 188 THR OG1 : rot 180:sc= -0.0233 USER MOD Single : A 190 THR OG1 : rot -97:sc= 1.09 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 15.944 -2.607 1.363 1.00 0.00 N ATOM 2 CA ASN A 173 14.954 -2.903 2.384 1.00 0.00 C ATOM 3 C ASN A 173 14.375 -1.594 2.922 1.00 0.00 C ATOM 4 O ASN A 173 13.161 -1.462 3.074 1.00 0.00 O ATOM 5 CB ASN A 173 15.581 -3.659 3.556 1.00 0.00 C ATOM 6 CG ASN A 173 14.886 -5.006 3.774 1.00 0.00 C ATOM 7 OD1 ASN A 173 14.643 -5.765 2.851 1.00 0.00 O ATOM 8 ND2 ASN A 173 14.584 -5.259 5.045 1.00 0.00 N ATOM 0 HA ASN A 173 14.177 -3.519 1.931 1.00 0.00 H new ATOM 0 HB2 ASN A 173 16.642 -3.820 3.364 1.00 0.00 H new ATOM 0 HB3 ASN A 173 15.509 -3.057 4.462 1.00 0.00 H new ATOM 0 HD21 ASN A 173 14.121 -6.133 5.295 1.00 0.00 H new ATOM 0 HD22 ASN A 173 14.816 -4.579 5.769 1.00 0.00 H new ATOM 15 N ASN A 174 15.270 -0.657 3.196 1.00 0.00 N ATOM 16 CA ASN A 174 14.863 0.639 3.715 1.00 0.00 C ATOM 17 C ASN A 174 14.003 1.354 2.671 1.00 0.00 C ATOM 18 O ASN A 174 12.793 1.486 2.844 1.00 0.00 O ATOM 19 CB ASN A 174 16.079 1.520 4.012 1.00 0.00 C ATOM 20 CG ASN A 174 15.656 2.970 4.260 1.00 0.00 C ATOM 21 OD1 ASN A 174 15.425 3.741 3.345 1.00 0.00 O ATOM 22 ND2 ASN A 174 15.571 3.295 5.547 1.00 0.00 N ATOM 0 H ASN A 174 16.276 -0.769 3.069 1.00 0.00 H new ATOM 0 HA ASN A 174 14.305 0.474 4.636 1.00 0.00 H new ATOM 0 HB2 ASN A 174 16.606 1.136 4.885 1.00 0.00 H new ATOM 0 HB3 ASN A 174 16.776 1.478 3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 174 15.298 4.240 5.817 1.00 0.00 H new ATOM 0 HD22 ASN A 174 15.779 2.599 6.263 1.00 0.00 H new ATOM 29 N PHE A 175 14.663 1.797 1.611 1.00 0.00 N ATOM 30 CA PHE A 175 13.974 2.496 0.539 1.00 0.00 C ATOM 31 C PHE A 175 12.788 1.678 0.026 1.00 0.00 C ATOM 32 O PHE A 175 11.882 2.221 -0.607 1.00 0.00 O ATOM 33 CB PHE A 175 14.983 2.677 -0.596 1.00 0.00 C ATOM 34 CG PHE A 175 15.315 1.386 -1.346 1.00 0.00 C ATOM 35 CD1 PHE A 175 16.208 0.505 -0.821 1.00 0.00 C ATOM 36 CD2 PHE A 175 14.717 1.118 -2.538 1.00 0.00 C ATOM 37 CE1 PHE A 175 16.517 -0.694 -1.516 1.00 0.00 C ATOM 38 CE2 PHE A 175 15.025 -0.081 -3.234 1.00 0.00 C ATOM 39 CZ PHE A 175 15.918 -0.962 -2.708 1.00 0.00 C ATOM 0 H PHE A 175 15.667 1.686 1.471 1.00 0.00 H new ATOM 0 HA PHE A 175 13.593 3.451 0.901 1.00 0.00 H new ATOM 0 HB2 PHE A 175 14.590 3.406 -1.305 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.903 3.094 -0.187 1.00 0.00 H new ATOM 0 HD1 PHE A 175 16.683 0.718 0.126 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.008 1.817 -2.955 1.00 0.00 H new ATOM 0 HE1 PHE A 175 17.227 -1.393 -1.099 1.00 0.00 H new ATOM 0 HE2 PHE A 175 14.550 -0.293 -4.181 1.00 0.00 H new ATOM 0 HZ PHE A 175 16.152 -1.874 -3.237 1.00 0.00 H new ATOM 49 N VAL A 176 12.830 0.386 0.317 1.00 0.00 N ATOM 50 CA VAL A 176 11.769 -0.511 -0.108 1.00 0.00 C ATOM 51 C VAL A 176 10.602 -0.417 0.878 1.00 0.00 C ATOM 52 O VAL A 176 9.442 -0.399 0.471 1.00 0.00 O ATOM 53 CB VAL A 176 12.314 -1.934 -0.253 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.216 -2.970 -0.004 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.957 -2.136 -1.627 1.00 0.00 C ATOM 0 H VAL A 176 13.582 -0.061 0.842 1.00 0.00 H new ATOM 0 HA VAL A 176 11.392 -0.219 -1.088 1.00 0.00 H new ATOM 0 HB VAL A 176 13.086 -2.076 0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.630 -3.972 -0.113 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.823 -2.848 1.005 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.412 -2.829 -0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.336 -3.155 -1.705 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.213 -1.965 -2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.780 -1.432 -1.751 1.00 0.00 H new ATOM 65 N HIS A 177 10.950 -0.359 2.156 1.00 0.00 N ATOM 66 CA HIS A 177 9.947 -0.267 3.202 1.00 0.00 C ATOM 67 C HIS A 177 8.925 0.812 2.838 1.00 0.00 C ATOM 68 O HIS A 177 7.739 0.673 3.134 1.00 0.00 O ATOM 69 CB HIS A 177 10.602 -0.029 4.564 1.00 0.00 C ATOM 70 CG HIS A 177 9.639 -0.079 5.725 1.00 0.00 C ATOM 71 ND1 HIS A 177 8.872 1.008 6.110 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.326 -1.094 6.581 1.00 0.00 C ATOM 73 CE1 HIS A 177 8.134 0.650 7.152 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.418 -0.652 7.442 1.00 0.00 N ATOM 0 H HIS A 177 11.914 -0.374 2.490 1.00 0.00 H new ATOM 0 HA HIS A 177 9.412 -1.213 3.283 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.379 -0.777 4.718 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.093 0.944 4.554 1.00 0.00 H new ATOM 0 HD2 HIS A 177 9.746 -2.089 6.561 1.00 0.00 H new ATOM 0 HE1 HIS A 177 7.431 1.279 7.678 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.001 -1.197 8.197 1.00 0.00 H new ATOM 83 N ASP A 178 9.422 1.863 2.204 1.00 0.00 N ATOM 84 CA ASP A 178 8.567 2.965 1.797 1.00 0.00 C ATOM 85 C ASP A 178 7.717 2.532 0.599 1.00 0.00 C ATOM 86 O ASP A 178 6.534 2.857 0.523 1.00 0.00 O ATOM 87 CB ASP A 178 9.397 4.178 1.373 1.00 0.00 C ATOM 88 CG ASP A 178 8.735 5.535 1.626 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.080 5.658 2.684 1.00 0.00 O ATOM 90 OD2 ASP A 178 8.898 6.417 0.756 1.00 0.00 O ATOM 0 H ASP A 178 10.406 1.975 1.962 1.00 0.00 H new ATOM 0 HA ASP A 178 7.939 3.235 2.646 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.349 4.151 1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.621 4.092 0.310 1.00 0.00 H new ATOM 95 N CYS A 179 8.356 1.804 -0.305 1.00 0.00 N ATOM 96 CA CYS A 179 7.675 1.323 -1.494 1.00 0.00 C ATOM 97 C CYS A 179 6.596 0.328 -1.062 1.00 0.00 C ATOM 98 O CYS A 179 5.476 0.361 -1.568 1.00 0.00 O ATOM 99 CB CYS A 179 8.652 0.705 -2.496 1.00 0.00 C ATOM 100 SG CYS A 179 8.325 1.356 -4.175 1.00 0.00 S ATOM 0 H CYS A 179 9.338 1.536 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 179 7.208 2.161 -2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.677 0.931 -2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.551 -0.380 -2.492 1.00 0.00 H new ATOM 0 HG CYS A 179 9.162 0.826 -5.017 1.00 0.00 H new ATOM 106 N VAL A 180 6.973 -0.534 -0.129 1.00 0.00 N ATOM 107 CA VAL A 180 6.051 -1.538 0.379 1.00 0.00 C ATOM 108 C VAL A 180 4.721 -0.870 0.732 1.00 0.00 C ATOM 109 O VAL A 180 3.736 -1.022 0.012 1.00 0.00 O ATOM 110 CB VAL A 180 6.682 -2.276 1.562 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.635 -2.593 2.631 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.395 -3.548 1.097 1.00 0.00 C ATOM 0 H VAL A 180 7.903 -0.559 0.289 1.00 0.00 H new ATOM 0 HA VAL A 180 5.845 -2.289 -0.384 1.00 0.00 H new ATOM 0 HB VAL A 180 7.428 -1.619 2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.109 -3.117 3.461 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.193 -1.665 2.994 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.856 -3.223 2.202 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.835 -4.054 1.957 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.678 -4.211 0.614 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.181 -3.286 0.389 1.00 0.00 H new ATOM 122 N ASN A 181 4.736 -0.143 1.840 1.00 0.00 N ATOM 123 CA ASN A 181 3.542 0.548 2.297 1.00 0.00 C ATOM 124 C ASN A 181 2.943 1.345 1.137 1.00 0.00 C ATOM 125 O ASN A 181 1.735 1.309 0.912 1.00 0.00 O ATOM 126 CB ASN A 181 3.871 1.530 3.424 1.00 0.00 C ATOM 127 CG ASN A 181 2.732 1.597 4.443 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.519 1.604 3.898 1.00 0.00 O flip ATOM 129 ND2 ASN A 181 2.940 1.639 5.644 1.00 0.00 N flip ATOM 0 H ASN A 181 5.556 -0.018 2.434 1.00 0.00 H new ATOM 0 HA ASN A 181 2.840 -0.200 2.664 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.791 1.223 3.921 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.049 2.521 3.007 1.00 0.00 H new ATOM 0 HD21 ASN A 181 3.897 1.630 5.996 1.00 0.00 H new ATOM 0 HD22 ASN A 181 2.157 1.683 6.296 1.00 0.00 H new ATOM 136 N ILE A 182 3.817 2.046 0.430 1.00 0.00 N ATOM 137 CA ILE A 182 3.390 2.851 -0.703 1.00 0.00 C ATOM 138 C ILE A 182 2.565 1.984 -1.656 1.00 0.00 C ATOM 139 O ILE A 182 1.653 2.478 -2.318 1.00 0.00 O ATOM 140 CB ILE A 182 4.595 3.521 -1.368 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.073 4.723 -0.551 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.280 3.902 -2.816 1.00 0.00 C ATOM 143 CD1 ILE A 182 6.500 5.116 -0.939 1.00 0.00 C ATOM 0 H ILE A 182 4.819 2.074 0.619 1.00 0.00 H new ATOM 0 HA ILE A 182 2.745 3.664 -0.372 1.00 0.00 H new ATOM 0 HB ILE A 182 5.414 2.803 -1.395 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.403 5.567 -0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.034 4.484 0.512 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.152 4.376 -3.265 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.023 3.006 -3.380 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.440 4.596 -2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 182 6.816 5.973 -0.344 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.171 4.278 -0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 182 6.530 5.378 -1.997 1.00 0.00 H new ATOM 155 N THR A 183 2.914 0.707 -1.697 1.00 0.00 N ATOM 156 CA THR A 183 2.217 -0.233 -2.558 1.00 0.00 C ATOM 157 C THR A 183 0.966 -0.771 -1.859 1.00 0.00 C ATOM 158 O THR A 183 -0.075 -0.944 -2.489 1.00 0.00 O ATOM 159 CB THR A 183 3.206 -1.329 -2.962 1.00 0.00 C ATOM 160 OG1 THR A 183 2.977 -1.506 -4.357 1.00 0.00 O ATOM 161 CG2 THR A 183 2.855 -2.687 -2.351 1.00 0.00 C ATOM 0 H THR A 183 3.671 0.301 -1.147 1.00 0.00 H new ATOM 0 HA THR A 183 1.860 0.253 -3.466 1.00 0.00 H new ATOM 0 HB THR A 183 4.212 -1.042 -2.655 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.578 -2.199 -4.702 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.587 -3.429 -2.669 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.865 -2.610 -1.264 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.863 -2.991 -2.685 1.00 0.00 H new ATOM 169 N ILE A 184 1.110 -1.018 -0.565 1.00 0.00 N ATOM 170 CA ILE A 184 0.006 -1.531 0.226 1.00 0.00 C ATOM 171 C ILE A 184 -1.027 -0.422 0.432 1.00 0.00 C ATOM 172 O ILE A 184 -2.159 -0.690 0.833 1.00 0.00 O ATOM 173 CB ILE A 184 0.521 -2.143 1.531 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.289 -3.383 1.913 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.541 -1.103 2.653 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.600 -4.627 1.958 1.00 0.00 C ATOM 0 H ILE A 184 1.975 -0.872 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.497 -2.341 -0.302 1.00 0.00 H new ATOM 0 HB ILE A 184 1.550 -2.467 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.757 -3.231 2.886 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.093 -3.532 1.193 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.911 -1.563 3.569 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.195 -0.277 2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.468 -0.726 2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.001 -5.494 2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.047 -4.791 0.977 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.389 -4.484 2.697 1.00 0.00 H new ATOM 188 N LYS A 185 -0.601 0.799 0.149 1.00 0.00 N ATOM 189 CA LYS A 185 -1.476 1.950 0.298 1.00 0.00 C ATOM 190 C LYS A 185 -2.892 1.569 -0.140 1.00 0.00 C ATOM 191 O LYS A 185 -3.819 1.576 0.669 1.00 0.00 O ATOM 192 CB LYS A 185 -0.906 3.157 -0.449 1.00 0.00 C ATOM 193 CG LYS A 185 -1.501 4.462 0.082 1.00 0.00 C ATOM 194 CD LYS A 185 -0.799 4.903 1.368 1.00 0.00 C ATOM 195 CE LYS A 185 -1.553 6.053 2.038 1.00 0.00 C ATOM 196 NZ LYS A 185 -1.264 7.332 1.353 1.00 0.00 N ATOM 0 H LYS A 185 0.338 1.017 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.535 2.250 1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.178 3.177 -0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -1.118 3.063 -1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.407 5.242 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.566 4.329 0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.729 4.060 2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.220 5.215 1.141 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -2.625 5.855 2.014 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -1.265 6.122 3.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -1.784 8.102 1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -0.243 7.527 1.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -1.561 7.268 0.358 1.00 0.00 H new ATOM 210 N GLN A 186 -3.015 1.246 -1.418 1.00 0.00 N ATOM 211 CA GLN A 186 -4.302 0.863 -1.974 1.00 0.00 C ATOM 212 C GLN A 186 -4.785 -0.443 -1.342 1.00 0.00 C ATOM 213 O GLN A 186 -5.830 -0.474 -0.693 1.00 0.00 O ATOM 214 CB GLN A 186 -4.228 0.741 -3.497 1.00 0.00 C ATOM 215 CG GLN A 186 -4.770 2.000 -4.175 1.00 0.00 C ATOM 216 CD GLN A 186 -6.281 2.127 -3.969 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.969 1.178 -3.634 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.756 3.350 -4.188 1.00 0.00 N ATOM 0 H GLN A 186 -2.244 1.241 -2.086 1.00 0.00 H new ATOM 0 HA GLN A 186 -5.024 1.646 -1.741 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.195 0.575 -3.802 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.800 -0.127 -3.824 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -4.269 2.879 -3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.546 1.968 -5.241 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -6.124 4.100 -4.467 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.752 3.537 -4.077 1.00 0.00 H new ATOM 227 N HIS A 187 -4.001 -1.491 -1.552 1.00 0.00 N ATOM 228 CA HIS A 187 -4.336 -2.796 -1.010 1.00 0.00 C ATOM 229 C HIS A 187 -4.966 -2.632 0.374 1.00 0.00 C ATOM 230 O HIS A 187 -6.186 -2.692 0.516 1.00 0.00 O ATOM 231 CB HIS A 187 -3.109 -3.711 -0.999 1.00 0.00 C ATOM 232 CG HIS A 187 -3.179 -4.820 0.023 1.00 0.00 C ATOM 233 ND1 HIS A 187 -2.190 -5.528 0.639 1.00 0.00 N flip ATOM 234 CD2 HIS A 187 -4.376 -5.311 0.517 1.00 0.00 C flip ATOM 235 CE1 HIS A 187 -2.750 -6.403 1.464 1.00 0.00 C flip ATOM 236 NE2 HIS A 187 -4.106 -6.270 1.389 1.00 0.00 N flip ATOM 0 H HIS A 187 -3.135 -1.462 -2.090 1.00 0.00 H new ATOM 0 HA HIS A 187 -5.073 -3.281 -1.650 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.987 -4.150 -1.989 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.221 -3.109 -0.806 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -5.362 -4.970 0.238 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -2.220 -7.105 2.091 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -4.791 -6.814 1.913 1.00 0.00 H new ATOM 245 N THR A 188 -4.104 -2.428 1.361 1.00 0.00 N ATOM 246 CA THR A 188 -4.561 -2.256 2.729 1.00 0.00 C ATOM 247 C THR A 188 -5.805 -1.366 2.768 1.00 0.00 C ATOM 248 O THR A 188 -6.654 -1.516 3.645 1.00 0.00 O ATOM 249 CB THR A 188 -3.394 -1.705 3.550 1.00 0.00 C ATOM 250 OG1 THR A 188 -2.864 -2.849 4.212 1.00 0.00 O ATOM 251 CG2 THR A 188 -3.858 -0.796 4.691 1.00 0.00 C ATOM 0 H THR A 188 -3.092 -2.378 1.240 1.00 0.00 H new ATOM 0 HA THR A 188 -4.866 -3.206 3.167 1.00 0.00 H new ATOM 0 HB THR A 188 -2.720 -1.152 2.896 1.00 0.00 H new ATOM 0 HG1 THR A 188 -2.101 -2.582 4.766 1.00 0.00 H new ATOM 0 HG21 THR A 188 -2.991 -0.432 5.242 1.00 0.00 H new ATOM 0 HG22 THR A 188 -4.409 0.050 4.281 1.00 0.00 H new ATOM 0 HG23 THR A 188 -4.505 -1.358 5.364 1.00 0.00 H new ATOM 259 N VAL A 189 -5.874 -0.457 1.805 1.00 0.00 N ATOM 260 CA VAL A 189 -7.000 0.456 1.718 1.00 0.00 C ATOM 261 C VAL A 189 -7.989 -0.057 0.670 1.00 0.00 C ATOM 262 O VAL A 189 -8.458 0.705 -0.173 1.00 0.00 O ATOM 263 CB VAL A 189 -6.502 1.873 1.425 1.00 0.00 C ATOM 264 CG1 VAL A 189 -7.671 2.854 1.313 1.00 0.00 C ATOM 265 CG2 VAL A 189 -5.502 2.334 2.488 1.00 0.00 C ATOM 0 H VAL A 189 -5.168 -0.334 1.079 1.00 0.00 H new ATOM 0 HA VAL A 189 -7.529 0.500 2.670 1.00 0.00 H new ATOM 0 HB VAL A 189 -5.987 1.854 0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -7.289 3.853 1.105 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -8.332 2.542 0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -8.227 2.866 2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -5.164 3.344 2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -5.982 2.328 3.466 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -4.646 1.659 2.500 1.00 0.00 H new ATOM 275 N THR A 190 -8.276 -1.349 0.756 1.00 0.00 N ATOM 276 CA THR A 190 -9.200 -1.974 -0.174 1.00 0.00 C ATOM 277 C THR A 190 -10.646 -1.708 0.252 1.00 0.00 C ATOM 278 O THR A 190 -11.195 -0.645 -0.032 1.00 0.00 O ATOM 279 CB THR A 190 -8.854 -3.462 -0.256 1.00 0.00 C ATOM 280 OG1 THR A 190 -8.275 -3.754 1.012 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.730 -3.747 -1.253 1.00 0.00 C ATOM 0 H THR A 190 -7.884 -1.979 1.456 1.00 0.00 H new ATOM 0 HA THR A 190 -9.105 -1.548 -1.173 1.00 0.00 H new ATOM 0 HB THR A 190 -9.743 -4.026 -0.539 1.00 0.00 H new ATOM 0 HG1 THR A 190 -7.298 -3.726 0.940 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.524 -4.817 -1.273 1.00 0.00 H new ATOM 0 HG22 THR A 190 -8.033 -3.418 -2.247 1.00 0.00 H new ATOM 0 HG23 THR A 190 -6.831 -3.210 -0.951 1.00 0.00 H new ATOM 289 N THR A 191 -11.221 -2.694 0.925 1.00 0.00 N ATOM 290 CA THR A 191 -12.592 -2.581 1.392 1.00 0.00 C ATOM 291 C THR A 191 -12.779 -1.287 2.187 1.00 0.00 C ATOM 292 O THR A 191 -13.901 -0.809 2.347 1.00 0.00 O ATOM 293 CB THR A 191 -12.923 -3.840 2.196 1.00 0.00 C ATOM 294 OG1 THR A 191 -12.063 -3.765 3.329 1.00 0.00 O ATOM 295 CG2 THR A 191 -12.488 -5.121 1.481 1.00 0.00 C ATOM 0 H THR A 191 -10.762 -3.575 1.158 1.00 0.00 H new ATOM 0 HA THR A 191 -13.290 -2.518 0.557 1.00 0.00 H new ATOM 0 HB THR A 191 -13.995 -3.877 2.388 1.00 0.00 H new ATOM 0 HG1 THR A 191 -12.213 -4.543 3.906 1.00 0.00 H new ATOM 0 HG21 THR A 191 -12.746 -5.985 2.094 1.00 0.00 H new ATOM 0 HG22 THR A 191 -12.998 -5.192 0.520 1.00 0.00 H new ATOM 0 HG23 THR A 191 -11.410 -5.099 1.319 1.00 0.00 H new ATOM 303 N THR A 192 -11.663 -0.756 2.664 1.00 0.00 N ATOM 304 CA THR A 192 -11.689 0.474 3.438 1.00 0.00 C ATOM 305 C THR A 192 -12.153 1.642 2.566 1.00 0.00 C ATOM 306 O THR A 192 -12.979 2.450 2.992 1.00 0.00 O ATOM 307 CB THR A 192 -10.300 0.681 4.044 1.00 0.00 C ATOM 308 OG1 THR A 192 -10.508 0.535 5.446 1.00 0.00 O ATOM 309 CG2 THR A 192 -9.803 2.120 3.890 1.00 0.00 C ATOM 0 H THR A 192 -10.734 -1.155 2.529 1.00 0.00 H new ATOM 0 HA THR A 192 -12.409 0.413 4.254 1.00 0.00 H new ATOM 0 HB THR A 192 -9.593 -0.000 3.572 1.00 0.00 H new ATOM 0 HG1 THR A 192 -9.657 0.652 5.917 1.00 0.00 H new ATOM 0 HG21 THR A 192 -8.813 2.213 4.337 1.00 0.00 H new ATOM 0 HG22 THR A 192 -9.749 2.375 2.832 1.00 0.00 H new ATOM 0 HG23 THR A 192 -10.493 2.799 4.392 1.00 0.00 H new ATOM 317 N THR A 193 -11.603 1.696 1.362 1.00 0.00 N ATOM 318 CA THR A 193 -11.950 2.753 0.427 1.00 0.00 C ATOM 319 C THR A 193 -13.192 2.366 -0.379 1.00 0.00 C ATOM 320 O THR A 193 -13.410 1.189 -0.662 1.00 0.00 O ATOM 321 CB THR A 193 -10.724 3.033 -0.444 1.00 0.00 C ATOM 322 OG1 THR A 193 -10.440 4.411 -0.210 1.00 0.00 O ATOM 323 CG2 THR A 193 -11.041 2.968 -1.939 1.00 0.00 C ATOM 0 H THR A 193 -10.919 1.025 1.012 1.00 0.00 H new ATOM 0 HA THR A 193 -12.214 3.673 0.949 1.00 0.00 H new ATOM 0 HB THR A 193 -9.939 2.315 -0.207 1.00 0.00 H new ATOM 0 HG1 THR A 193 -9.657 4.677 -0.735 1.00 0.00 H new ATOM 0 HG21 THR A 193 -10.137 3.174 -2.512 1.00 0.00 H new ATOM 0 HG22 THR A 193 -11.411 1.974 -2.190 1.00 0.00 H new ATOM 0 HG23 THR A 193 -11.802 3.710 -2.182 1.00 0.00 H new ATOM 331 N LYS A 194 -13.973 3.379 -0.724 1.00 0.00 N ATOM 332 CA LYS A 194 -15.187 3.159 -1.491 1.00 0.00 C ATOM 333 C LYS A 194 -14.948 2.042 -2.508 1.00 0.00 C ATOM 334 O LYS A 194 -14.087 2.164 -3.378 1.00 0.00 O ATOM 335 CB LYS A 194 -15.670 4.470 -2.117 1.00 0.00 C ATOM 336 CG LYS A 194 -17.196 4.503 -2.210 1.00 0.00 C ATOM 337 CD LYS A 194 -17.657 4.487 -3.669 1.00 0.00 C ATOM 338 CE LYS A 194 -18.143 5.870 -4.106 1.00 0.00 C ATOM 339 NZ LYS A 194 -17.155 6.505 -5.009 1.00 0.00 N ATOM 0 H LYS A 194 -13.789 4.354 -0.487 1.00 0.00 H new ATOM 0 HA LYS A 194 -15.995 2.828 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -15.320 5.313 -1.521 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -15.239 4.583 -3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -17.615 3.645 -1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -17.575 5.397 -1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -16.836 4.167 -4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -18.460 3.760 -3.792 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -19.104 5.781 -4.613 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -18.302 6.500 -3.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -17.500 7.443 -5.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -16.247 6.607 -4.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -17.024 5.911 -5.853 1.00 0.00 H new ATOM 353 N GLY A 195 -15.726 0.979 -2.366 1.00 0.00 N ATOM 354 CA GLY A 195 -15.609 -0.159 -3.262 1.00 0.00 C ATOM 355 C GLY A 195 -14.142 -0.499 -3.528 1.00 0.00 C ATOM 356 O GLY A 195 -13.702 -1.616 -3.264 1.00 0.00 O ATOM 0 H GLY A 195 -16.440 0.882 -1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -16.113 -1.022 -2.827 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -16.111 0.062 -4.204 1.00 0.00 H new TER 360 GLY A 195