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= -0.136 X(o=-0.14,f=0) USER MOD Single : A 177 HIS : no HD1:sc= -0.0144 X(o=-0.014,f=-0.0029) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN :FLIP amide:sc= -0.101 F(o=-1.4,f=-0.1) 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= -1.09 K(o=-1.1,f=-3.9!) USER MOD Single : A 187 HIS :FLIP no HD1:sc= -0.696 F(o=-3.3,f=-0.7) USER MOD Single : A 188 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0.114 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 -102:sc= 0.141 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 16.605 -1.024 2.787 1.00 0.00 N ATOM 2 CA ASN A 173 15.764 -1.345 3.928 1.00 0.00 C ATOM 3 C ASN A 173 14.713 -0.248 4.107 1.00 0.00 C ATOM 4 O ASN A 173 13.515 -0.527 4.115 1.00 0.00 O ATOM 5 CB ASN A 173 16.589 -1.424 5.214 1.00 0.00 C ATOM 6 CG ASN A 173 16.450 -2.799 5.871 1.00 0.00 C ATOM 7 OD1 ASN A 173 15.509 -3.076 6.597 1.00 0.00 O ATOM 8 ND2 ASN A 173 17.437 -3.640 5.579 1.00 0.00 N ATOM 0 HA ASN A 173 15.295 -2.311 3.740 1.00 0.00 H new ATOM 0 HB2 ASN A 173 17.638 -1.228 4.990 1.00 0.00 H new ATOM 0 HB3 ASN A 173 16.262 -0.650 5.909 1.00 0.00 H new ATOM 0 HD21 ASN A 173 17.437 -4.582 5.970 1.00 0.00 H new ATOM 0 HD22 ASN A 173 18.195 -3.343 4.964 1.00 0.00 H new ATOM 15 N ASN A 174 15.200 0.977 4.245 1.00 0.00 N ATOM 16 CA ASN A 174 14.317 2.118 4.423 1.00 0.00 C ATOM 17 C ASN A 174 13.563 2.382 3.118 1.00 0.00 C ATOM 18 O ASN A 174 12.335 2.322 3.084 1.00 0.00 O ATOM 19 CB ASN A 174 15.110 3.377 4.775 1.00 0.00 C ATOM 20 CG ASN A 174 14.208 4.613 4.767 1.00 0.00 C ATOM 21 OD1 ASN A 174 13.490 4.895 5.713 1.00 0.00 O ATOM 22 ND2 ASN A 174 14.283 5.331 3.650 1.00 0.00 N ATOM 0 H ASN A 174 16.194 1.204 4.237 1.00 0.00 H new ATOM 0 HA ASN A 174 13.627 1.888 5.235 1.00 0.00 H new ATOM 0 HB2 ASN A 174 15.566 3.261 5.758 1.00 0.00 H new ATOM 0 HB3 ASN A 174 15.923 3.511 4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 174 13.719 6.174 3.547 1.00 0.00 H new ATOM 0 HD22 ASN A 174 14.905 5.038 2.896 1.00 0.00 H new ATOM 29 N PHE A 175 14.331 2.669 2.077 1.00 0.00 N ATOM 30 CA PHE A 175 13.751 2.942 0.773 1.00 0.00 C ATOM 31 C PHE A 175 12.738 1.863 0.385 1.00 0.00 C ATOM 32 O PHE A 175 11.666 2.169 -0.134 1.00 0.00 O ATOM 33 CB PHE A 175 14.899 2.935 -0.238 1.00 0.00 C ATOM 34 CG PHE A 175 15.811 1.712 -0.134 1.00 0.00 C ATOM 35 CD1 PHE A 175 16.886 1.734 0.700 1.00 0.00 C ATOM 36 CD2 PHE A 175 15.548 0.602 -0.876 1.00 0.00 C ATOM 37 CE1 PHE A 175 17.734 0.598 0.796 1.00 0.00 C ATOM 38 CE2 PHE A 175 16.395 -0.534 -0.779 1.00 0.00 C ATOM 39 CZ PHE A 175 17.470 -0.512 0.055 1.00 0.00 C ATOM 0 H PHE A 175 15.349 2.718 2.110 1.00 0.00 H new ATOM 0 HA PHE A 175 13.231 3.900 0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 175 14.483 2.981 -1.245 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.498 3.835 -0.099 1.00 0.00 H new ATOM 0 HD1 PHE A 175 17.095 2.615 1.289 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.695 0.585 -1.539 1.00 0.00 H new ATOM 0 HE1 PHE A 175 18.588 0.616 1.457 1.00 0.00 H new ATOM 0 HE2 PHE A 175 16.186 -1.415 -1.367 1.00 0.00 H new ATOM 0 HZ PHE A 175 18.114 -1.376 0.129 1.00 0.00 H new ATOM 49 N VAL A 176 13.114 0.621 0.653 1.00 0.00 N ATOM 50 CA VAL A 176 12.253 -0.506 0.339 1.00 0.00 C ATOM 51 C VAL A 176 10.982 -0.424 1.187 1.00 0.00 C ATOM 52 O VAL A 176 9.876 -0.377 0.651 1.00 0.00 O ATOM 53 CB VAL A 176 13.016 -1.819 0.532 1.00 0.00 C ATOM 54 CG1 VAL A 176 12.063 -2.958 0.899 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.833 -2.166 -0.713 1.00 0.00 C ATOM 0 H VAL A 176 14.004 0.371 1.084 1.00 0.00 H new ATOM 0 HA VAL A 176 11.949 -0.473 -0.707 1.00 0.00 H new ATOM 0 HB VAL A 176 13.711 -1.684 1.361 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.631 -3.879 1.030 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.546 -2.715 1.827 1.00 0.00 H new ATOM 0 HG13 VAL A 176 11.333 -3.093 0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 176 14.365 -3.103 -0.549 1.00 0.00 H new ATOM 0 HG22 VAL A 176 13.166 -2.272 -1.568 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.551 -1.370 -0.910 1.00 0.00 H new ATOM 65 N HIS A 177 11.183 -0.408 2.497 1.00 0.00 N ATOM 66 CA HIS A 177 10.067 -0.331 3.424 1.00 0.00 C ATOM 67 C HIS A 177 9.106 0.774 2.980 1.00 0.00 C ATOM 68 O HIS A 177 7.916 0.725 3.286 1.00 0.00 O ATOM 69 CB HIS A 177 10.565 -0.143 4.859 1.00 0.00 C ATOM 70 CG HIS A 177 9.578 -0.582 5.913 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.117 0.265 6.907 1.00 0.00 N ATOM 72 CD2 HIS A 177 8.968 -1.784 6.119 1.00 0.00 C ATOM 73 CE1 HIS A 177 8.269 -0.410 7.671 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.179 -1.679 7.180 1.00 0.00 N ATOM 0 H HIS A 177 12.102 -0.447 2.938 1.00 0.00 H new ATOM 0 HA HIS A 177 9.515 -1.271 3.413 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.491 -0.703 4.988 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.804 0.909 5.015 1.00 0.00 H new ATOM 0 HD2 HIS A 177 9.104 -2.672 5.519 1.00 0.00 H new ATOM 0 HE1 HIS A 177 7.742 -0.023 8.531 1.00 0.00 H new ATOM 0 HE2 HIS A 177 7.600 -2.425 7.565 1.00 0.00 H new ATOM 83 N ASP A 178 9.658 1.743 2.266 1.00 0.00 N ATOM 84 CA ASP A 178 8.865 2.857 1.776 1.00 0.00 C ATOM 85 C ASP A 178 8.059 2.407 0.557 1.00 0.00 C ATOM 86 O ASP A 178 6.884 2.750 0.423 1.00 0.00 O ATOM 87 CB ASP A 178 9.758 4.023 1.350 1.00 0.00 C ATOM 88 CG ASP A 178 9.132 5.410 1.510 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.065 5.479 2.157 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.735 6.370 0.983 1.00 0.00 O ATOM 0 H ASP A 178 10.646 1.780 2.015 1.00 0.00 H new ATOM 0 HA ASP A 178 8.207 3.183 2.582 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.679 3.987 1.932 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.036 3.885 0.305 1.00 0.00 H new ATOM 95 N CYS A 179 8.721 1.647 -0.303 1.00 0.00 N ATOM 96 CA CYS A 179 8.081 1.146 -1.508 1.00 0.00 C ATOM 97 C CYS A 179 6.970 0.180 -1.095 1.00 0.00 C ATOM 98 O CYS A 179 5.875 0.210 -1.656 1.00 0.00 O ATOM 99 CB CYS A 179 9.088 0.488 -2.452 1.00 0.00 C ATOM 100 SG CYS A 179 8.848 1.110 -4.156 1.00 0.00 S ATOM 0 H CYS A 179 9.695 1.366 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 179 7.650 1.977 -2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 179 10.104 0.700 -2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.965 -0.595 -2.431 1.00 0.00 H new ATOM 0 HG CYS A 179 9.710 0.546 -4.949 1.00 0.00 H new ATOM 106 N VAL A 180 7.288 -0.656 -0.117 1.00 0.00 N ATOM 107 CA VAL A 180 6.330 -1.630 0.377 1.00 0.00 C ATOM 108 C VAL A 180 4.984 -0.941 0.612 1.00 0.00 C ATOM 109 O VAL A 180 4.040 -1.141 -0.150 1.00 0.00 O ATOM 110 CB VAL A 180 6.878 -2.313 1.631 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.768 -2.547 2.659 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.583 -3.624 1.278 1.00 0.00 C ATOM 0 H VAL A 180 8.196 -0.679 0.347 1.00 0.00 H new ATOM 0 HA VAL A 180 6.169 -2.416 -0.361 1.00 0.00 H new ATOM 0 HB VAL A 180 7.615 -1.647 2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.185 -3.034 3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.330 -1.591 2.946 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.997 -3.183 2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.963 -4.089 2.188 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.876 -4.298 0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.412 -3.420 0.601 1.00 0.00 H new ATOM 122 N ASN A 181 4.939 -0.145 1.669 1.00 0.00 N ATOM 123 CA ASN A 181 3.725 0.575 2.014 1.00 0.00 C ATOM 124 C ASN A 181 3.190 1.288 0.771 1.00 0.00 C ATOM 125 O ASN A 181 1.996 1.224 0.479 1.00 0.00 O ATOM 126 CB ASN A 181 3.996 1.633 3.085 1.00 0.00 C ATOM 127 CG ASN A 181 2.803 1.772 4.033 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.622 1.765 3.421 1.00 0.00 O flip ATOM 129 ND2 ASN A 181 2.945 1.878 5.240 1.00 0.00 N flip ATOM 0 H ASN A 181 5.725 0.018 2.299 1.00 0.00 H new ATOM 0 HA ASN A 181 3.003 -0.147 2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.886 1.361 3.652 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.201 2.592 2.610 1.00 0.00 H new ATOM 0 HD21 ASN A 181 3.881 1.876 5.646 1.00 0.00 H new ATOM 0 HD22 ASN A 181 2.128 1.968 5.844 1.00 0.00 H new ATOM 136 N ILE A 182 4.098 1.951 0.070 1.00 0.00 N ATOM 137 CA ILE A 182 3.732 2.675 -1.134 1.00 0.00 C ATOM 138 C ILE A 182 2.966 1.741 -2.074 1.00 0.00 C ATOM 139 O ILE A 182 2.122 2.189 -2.849 1.00 0.00 O ATOM 140 CB ILE A 182 4.969 3.310 -1.774 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.487 4.475 -0.927 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.684 3.733 -3.217 1.00 0.00 C ATOM 143 CD1 ILE A 182 4.797 5.784 -1.314 1.00 0.00 C ATOM 0 H ILE A 182 5.087 2.002 0.314 1.00 0.00 H new ATOM 0 HA ILE A 182 3.065 3.502 -0.892 1.00 0.00 H new ATOM 0 HB ILE A 182 5.759 2.560 -1.808 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.314 4.267 0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.564 4.575 -1.060 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.579 4.181 -3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.397 2.859 -3.802 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.872 4.460 -3.229 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.183 6.595 -0.697 1.00 0.00 H new ATOM 0 HD12 ILE A 182 4.993 6.002 -2.364 1.00 0.00 H new ATOM 0 HD13 ILE A 182 3.723 5.689 -1.157 1.00 0.00 H new ATOM 155 N THR A 183 3.288 0.460 -1.973 1.00 0.00 N ATOM 156 CA THR A 183 2.639 -0.542 -2.803 1.00 0.00 C ATOM 157 C THR A 183 1.372 -1.060 -2.122 1.00 0.00 C ATOM 158 O THR A 183 0.381 -1.356 -2.789 1.00 0.00 O ATOM 159 CB THR A 183 3.662 -1.641 -3.102 1.00 0.00 C ATOM 160 OG1 THR A 183 3.467 -1.929 -4.483 1.00 0.00 O ATOM 161 CG2 THR A 183 3.329 -2.958 -2.397 1.00 0.00 C ATOM 0 H THR A 183 3.989 0.092 -1.330 1.00 0.00 H new ATOM 0 HA THR A 183 2.309 -0.118 -3.751 1.00 0.00 H new ATOM 0 HB THR A 183 4.654 -1.307 -2.798 1.00 0.00 H new ATOM 0 HG1 THR A 183 4.091 -2.631 -4.762 1.00 0.00 H new ATOM 0 HG21 THR A 183 4.085 -3.703 -2.642 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.312 -2.799 -1.319 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.352 -3.310 -2.727 1.00 0.00 H new ATOM 169 N ILE A 184 1.444 -1.155 -0.803 1.00 0.00 N ATOM 170 CA ILE A 184 0.313 -1.631 -0.024 1.00 0.00 C ATOM 171 C ILE A 184 -0.723 -0.513 0.101 1.00 0.00 C ATOM 172 O ILE A 184 -1.846 -0.748 0.544 1.00 0.00 O ATOM 173 CB ILE A 184 0.786 -2.186 1.321 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.069 -3.380 1.752 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.816 -1.088 2.386 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.768 -4.403 2.523 1.00 0.00 C ATOM 0 H ILE A 184 2.268 -0.911 -0.253 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.177 -2.462 -0.532 1.00 0.00 H new ATOM 0 HB ILE A 184 1.807 -2.548 1.202 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.894 -3.035 2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.509 -3.853 0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.156 -1.508 3.333 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.499 -0.297 2.074 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.185 -0.675 2.511 1.00 0.00 H new ATOM 0 HD11 ILE A 184 0.137 -5.241 2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.577 -4.764 1.888 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.187 -3.934 3.413 1.00 0.00 H new ATOM 188 N LYS A 185 -0.309 0.681 -0.297 1.00 0.00 N ATOM 189 CA LYS A 185 -1.187 1.837 -0.234 1.00 0.00 C ATOM 190 C LYS A 185 -2.617 1.403 -0.566 1.00 0.00 C ATOM 191 O LYS A 185 -3.507 1.490 0.279 1.00 0.00 O ATOM 192 CB LYS A 185 -0.661 2.958 -1.132 1.00 0.00 C ATOM 193 CG LYS A 185 -1.249 4.310 -0.721 1.00 0.00 C ATOM 194 CD LYS A 185 -0.168 5.392 -0.694 1.00 0.00 C ATOM 195 CE LYS A 185 -0.777 6.770 -0.424 1.00 0.00 C ATOM 196 NZ LYS A 185 0.283 7.797 -0.333 1.00 0.00 N ATOM 0 H LYS A 185 0.623 0.873 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.204 2.249 0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.427 2.997 -1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.916 2.747 -2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -2.037 4.595 -1.418 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.710 4.226 0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.567 5.158 0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.362 5.405 -1.646 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.474 7.028 -1.221 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -1.349 6.746 0.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -0.148 8.726 -0.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.933 7.558 0.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.811 7.831 -1.228 1.00 0.00 H new ATOM 210 N GLN A 186 -2.793 0.947 -1.797 1.00 0.00 N ATOM 211 CA GLN A 186 -4.099 0.500 -2.249 1.00 0.00 C ATOM 212 C GLN A 186 -4.597 -0.656 -1.379 1.00 0.00 C ATOM 213 O GLN A 186 -5.758 -0.679 -0.976 1.00 0.00 O ATOM 214 CB GLN A 186 -4.059 0.098 -3.725 1.00 0.00 C ATOM 215 CG GLN A 186 -4.645 1.200 -4.610 1.00 0.00 C ATOM 216 CD GLN A 186 -6.151 1.342 -4.384 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.610 1.762 -3.334 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.893 0.972 -5.425 1.00 0.00 N ATOM 0 H GLN A 186 -2.053 0.877 -2.495 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.799 1.329 -2.150 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.030 -0.104 -4.023 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.619 -0.826 -3.869 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -4.150 2.147 -4.393 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.451 0.971 -5.658 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -6.445 0.629 -6.275 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.910 1.031 -5.373 1.00 0.00 H new ATOM 227 N HIS A 187 -3.692 -1.587 -1.114 1.00 0.00 N ATOM 228 CA HIS A 187 -4.024 -2.742 -0.298 1.00 0.00 C ATOM 229 C HIS A 187 -4.925 -2.311 0.860 1.00 0.00 C ATOM 230 O HIS A 187 -6.131 -2.553 0.837 1.00 0.00 O ATOM 231 CB HIS A 187 -2.756 -3.459 0.171 1.00 0.00 C ATOM 232 CG HIS A 187 -2.997 -4.853 0.696 1.00 0.00 C ATOM 233 ND1 HIS A 187 -2.165 -5.718 1.344 1.00 0.00 N flip ATOM 234 CD2 HIS A 187 -4.215 -5.499 0.575 1.00 0.00 C flip ATOM 235 CE1 HIS A 187 -2.838 -6.832 1.606 1.00 0.00 C flip ATOM 236 NE2 HIS A 187 -4.109 -6.698 1.129 1.00 0.00 N flip ATOM 0 H HIS A 187 -2.729 -1.565 -1.450 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.580 -3.465 -0.895 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.052 -3.511 -0.660 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.283 -2.864 0.952 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -5.101 -5.095 0.108 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -2.444 -7.701 2.113 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -4.848 -7.398 1.188 1.00 0.00 H new ATOM 245 N THR A 188 -4.305 -1.679 1.846 1.00 0.00 N ATOM 246 CA THR A 188 -5.036 -1.212 3.012 1.00 0.00 C ATOM 247 C THR A 188 -6.356 -0.566 2.590 1.00 0.00 C ATOM 248 O THR A 188 -7.367 -0.704 3.277 1.00 0.00 O ATOM 249 CB THR A 188 -4.121 -0.269 3.796 1.00 0.00 C ATOM 250 OG1 THR A 188 -3.723 -1.035 4.930 1.00 0.00 O ATOM 251 CG2 THR A 188 -4.880 0.917 4.395 1.00 0.00 C ATOM 0 H THR A 188 -3.305 -1.479 1.861 1.00 0.00 H new ATOM 0 HA THR A 188 -5.310 -2.040 3.665 1.00 0.00 H new ATOM 0 HB THR A 188 -3.331 0.098 3.141 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.125 -0.500 5.493 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.185 1.555 4.941 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.348 1.491 3.595 1.00 0.00 H new ATOM 0 HG23 THR A 188 -5.648 0.551 5.076 1.00 0.00 H new ATOM 259 N VAL A 189 -6.306 0.124 1.460 1.00 0.00 N ATOM 260 CA VAL A 189 -7.486 0.792 0.937 1.00 0.00 C ATOM 261 C VAL A 189 -8.239 -0.163 0.010 1.00 0.00 C ATOM 262 O VAL A 189 -8.718 0.242 -1.048 1.00 0.00 O ATOM 263 CB VAL A 189 -7.087 2.101 0.254 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.297 2.765 -0.407 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.410 3.052 1.242 1.00 0.00 C ATOM 0 H VAL A 189 -5.466 0.235 0.892 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.165 1.059 1.747 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.366 1.864 -0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -7.986 3.694 -0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -8.716 2.094 -1.156 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -9.052 2.981 0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -6.137 3.975 0.730 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -7.097 3.279 2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.513 2.581 1.644 1.00 0.00 H new ATOM 275 N THR A 190 -8.318 -1.414 0.439 1.00 0.00 N ATOM 276 CA THR A 190 -9.004 -2.431 -0.341 1.00 0.00 C ATOM 277 C THR A 190 -10.352 -1.903 -0.837 1.00 0.00 C ATOM 278 O THR A 190 -10.447 -1.379 -1.946 1.00 0.00 O ATOM 279 CB THR A 190 -9.125 -3.688 0.522 1.00 0.00 C ATOM 280 OG1 THR A 190 -9.073 -3.197 1.860 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.896 -4.594 0.411 1.00 0.00 C ATOM 0 H THR A 190 -7.918 -1.747 1.317 1.00 0.00 H new ATOM 0 HA THR A 190 -8.440 -2.688 -1.238 1.00 0.00 H new ATOM 0 HB THR A 190 -10.015 -4.245 0.230 1.00 0.00 H new ATOM 0 HG1 THR A 190 -9.146 -3.947 2.487 1.00 0.00 H new ATOM 0 HG21 THR A 190 -8.033 -5.472 1.043 1.00 0.00 H new ATOM 0 HG22 THR A 190 -7.768 -4.909 -0.625 1.00 0.00 H new ATOM 0 HG23 THR A 190 -7.011 -4.048 0.736 1.00 0.00 H new ATOM 289 N THR A 191 -11.360 -2.060 0.008 1.00 0.00 N ATOM 290 CA THR A 191 -12.698 -1.605 -0.330 1.00 0.00 C ATOM 291 C THR A 191 -13.542 -1.443 0.935 1.00 0.00 C ATOM 292 O THR A 191 -14.755 -1.648 0.908 1.00 0.00 O ATOM 293 CB THR A 191 -13.293 -2.595 -1.335 1.00 0.00 C ATOM 294 OG1 THR A 191 -12.835 -3.867 -0.882 1.00 0.00 O ATOM 295 CG2 THR A 191 -12.680 -2.453 -2.730 1.00 0.00 C ATOM 0 H THR A 191 -11.277 -2.496 0.926 1.00 0.00 H new ATOM 0 HA THR A 191 -12.675 -0.620 -0.796 1.00 0.00 H new ATOM 0 HB THR A 191 -14.371 -2.447 -1.396 1.00 0.00 H new ATOM 0 HG1 THR A 191 -13.176 -4.568 -1.476 1.00 0.00 H new ATOM 0 HG21 THR A 191 -13.137 -3.178 -3.404 1.00 0.00 H new ATOM 0 HG22 THR A 191 -12.859 -1.445 -3.105 1.00 0.00 H new ATOM 0 HG23 THR A 191 -11.607 -2.634 -2.676 1.00 0.00 H new ATOM 303 N THR A 192 -12.868 -1.078 2.015 1.00 0.00 N ATOM 304 CA THR A 192 -13.541 -0.886 3.288 1.00 0.00 C ATOM 305 C THR A 192 -13.728 0.605 3.573 1.00 0.00 C ATOM 306 O THR A 192 -14.787 1.024 4.040 1.00 0.00 O ATOM 307 CB THR A 192 -12.732 -1.613 4.365 1.00 0.00 C ATOM 308 OG1 THR A 192 -13.576 -2.688 4.767 1.00 0.00 O ATOM 309 CG2 THR A 192 -12.564 -0.777 5.635 1.00 0.00 C ATOM 0 H THR A 192 -11.862 -0.910 2.035 1.00 0.00 H new ATOM 0 HA THR A 192 -14.545 -1.311 3.272 1.00 0.00 H new ATOM 0 HB THR A 192 -11.750 -1.872 3.968 1.00 0.00 H new ATOM 0 HG1 THR A 192 -13.128 -3.213 5.463 1.00 0.00 H new ATOM 0 HG21 THR A 192 -11.983 -1.339 6.366 1.00 0.00 H new ATOM 0 HG22 THR A 192 -12.044 0.150 5.394 1.00 0.00 H new ATOM 0 HG23 THR A 192 -13.545 -0.546 6.051 1.00 0.00 H new ATOM 317 N THR A 193 -12.684 1.368 3.280 1.00 0.00 N ATOM 318 CA THR A 193 -12.721 2.803 3.498 1.00 0.00 C ATOM 319 C THR A 193 -13.640 3.475 2.477 1.00 0.00 C ATOM 320 O THR A 193 -14.066 2.845 1.510 1.00 0.00 O ATOM 321 CB THR A 193 -11.282 3.324 3.456 1.00 0.00 C ATOM 322 OG1 THR A 193 -10.622 2.448 2.546 1.00 0.00 O ATOM 323 CG2 THR A 193 -10.545 3.113 4.780 1.00 0.00 C ATOM 0 H THR A 193 -11.807 1.018 2.893 1.00 0.00 H new ATOM 0 HA THR A 193 -13.142 3.044 4.474 1.00 0.00 H new ATOM 0 HB THR A 193 -11.287 4.386 3.209 1.00 0.00 H new ATOM 0 HG1 THR A 193 -10.087 1.798 3.048 1.00 0.00 H new ATOM 0 HG21 THR A 193 -9.529 3.500 4.697 1.00 0.00 H new ATOM 0 HG22 THR A 193 -11.070 3.640 5.577 1.00 0.00 H new ATOM 0 HG23 THR A 193 -10.510 2.048 5.011 1.00 0.00 H new ATOM 331 N LYS A 194 -13.920 4.746 2.725 1.00 0.00 N ATOM 332 CA LYS A 194 -14.781 5.510 1.840 1.00 0.00 C ATOM 333 C LYS A 194 -15.944 4.627 1.379 1.00 0.00 C ATOM 334 O LYS A 194 -15.919 4.091 0.272 1.00 0.00 O ATOM 335 CB LYS A 194 -13.971 6.109 0.689 1.00 0.00 C ATOM 336 CG LYS A 194 -13.332 7.436 1.101 1.00 0.00 C ATOM 337 CD LYS A 194 -13.752 8.564 0.157 1.00 0.00 C ATOM 338 CE LYS A 194 -14.902 9.378 0.753 1.00 0.00 C ATOM 339 NZ LYS A 194 -15.305 10.460 -0.173 1.00 0.00 N ATOM 0 H LYS A 194 -13.565 5.266 3.527 1.00 0.00 H new ATOM 0 HA LYS A 194 -15.214 6.358 2.370 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -13.195 5.408 0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -14.619 6.265 -0.174 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -13.625 7.683 2.121 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -12.246 7.338 1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -12.901 9.217 -0.036 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -14.057 8.146 -0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -15.752 8.726 0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -14.597 9.804 1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -16.087 11.003 0.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -14.496 11.092 -0.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -15.616 10.047 -1.075 1.00 0.00 H new ATOM 353 N GLY A 195 -16.934 4.504 2.251 1.00 0.00 N ATOM 354 CA GLY A 195 -18.102 3.696 1.948 1.00 0.00 C ATOM 355 C GLY A 195 -18.511 3.852 0.481 1.00 0.00 C ATOM 356 O GLY A 195 -19.046 2.921 -0.120 1.00 0.00 O ATOM 0 H GLY A 195 -16.951 4.951 3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -17.889 2.648 2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -18.930 3.990 2.593 1.00 0.00 H new TER 360 GLY A 195