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 Set 1.1: A 186 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.48) USER MOD Set 1.2: A 190 THR OG1 : rot 72:sc=0.000815 USER MOD Single : A 173 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 174 ASN : amide:sc= -1.99 K(o=-2,f=-3.7!) 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= -0.234 K(o=-0.23,f=-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 187 HIS :FLIP no HD1:sc= -2.33 F(o=-4.5,f=-2.3) USER MOD Single : A 188 THR OG1 : rot 180:sc= 0 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 -125:sc= 0.6 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 17.227 -1.257 1.945 1.00 0.00 N ATOM 2 CA ASN A 173 16.439 -1.998 2.915 1.00 0.00 C ATOM 3 C ASN A 173 15.201 -1.183 3.290 1.00 0.00 C ATOM 4 O ASN A 173 14.075 -1.662 3.159 1.00 0.00 O ATOM 5 CB ASN A 173 17.239 -2.256 4.193 1.00 0.00 C ATOM 6 CG ASN A 173 17.344 -3.755 4.483 1.00 0.00 C ATOM 7 OD1 ASN A 173 16.542 -4.332 5.196 1.00 0.00 O ATOM 8 ND2 ASN A 173 18.376 -4.349 3.890 1.00 0.00 N ATOM 0 HA ASN A 173 16.160 -2.951 2.465 1.00 0.00 H new ATOM 0 HB2 ASN A 173 18.238 -1.831 4.093 1.00 0.00 H new ATOM 0 HB3 ASN A 173 16.761 -1.752 5.033 1.00 0.00 H new ATOM 0 HD21 ASN A 173 18.533 -5.348 4.020 1.00 0.00 H new ATOM 0 HD22 ASN A 173 19.010 -3.805 3.305 1.00 0.00 H new ATOM 15 N ASN A 174 15.449 0.035 3.749 1.00 0.00 N ATOM 16 CA ASN A 174 14.367 0.921 4.143 1.00 0.00 C ATOM 17 C ASN A 174 13.561 1.317 2.904 1.00 0.00 C ATOM 18 O ASN A 174 12.338 1.186 2.887 1.00 0.00 O ATOM 19 CB ASN A 174 14.910 2.201 4.782 1.00 0.00 C ATOM 20 CG ASN A 174 16.095 2.753 3.986 1.00 0.00 C ATOM 21 OD1 ASN A 174 15.941 3.486 3.023 1.00 0.00 O ATOM 22 ND2 ASN A 174 17.281 2.361 4.441 1.00 0.00 N ATOM 0 H ASN A 174 16.384 0.429 3.857 1.00 0.00 H new ATOM 0 HA ASN A 174 13.744 0.393 4.865 1.00 0.00 H new ATOM 0 HB2 ASN A 174 14.120 2.950 4.831 1.00 0.00 H new ATOM 0 HB3 ASN A 174 15.220 1.997 5.807 1.00 0.00 H new ATOM 0 HD21 ASN A 174 18.134 2.675 3.978 1.00 0.00 H new ATOM 0 HD22 ASN A 174 17.338 1.746 5.253 1.00 0.00 H new ATOM 29 N PHE A 175 14.278 1.794 1.898 1.00 0.00 N ATOM 30 CA PHE A 175 13.645 2.210 0.658 1.00 0.00 C ATOM 31 C PHE A 175 12.552 1.223 0.243 1.00 0.00 C ATOM 32 O PHE A 175 11.452 1.629 -0.130 1.00 0.00 O ATOM 33 CB PHE A 175 14.734 2.229 -0.417 1.00 0.00 C ATOM 34 CG PHE A 175 14.195 2.208 -1.849 1.00 0.00 C ATOM 35 CD1 PHE A 175 13.932 1.022 -2.459 1.00 0.00 C ATOM 36 CD2 PHE A 175 13.980 3.376 -2.512 1.00 0.00 C ATOM 37 CE1 PHE A 175 13.432 1.002 -3.788 1.00 0.00 C ATOM 38 CE2 PHE A 175 13.481 3.357 -3.840 1.00 0.00 C ATOM 39 CZ PHE A 175 13.217 2.170 -4.451 1.00 0.00 C ATOM 0 H PHE A 175 15.292 1.902 1.916 1.00 0.00 H new ATOM 0 HA PHE A 175 13.184 3.189 0.786 1.00 0.00 H new ATOM 0 HB2 PHE A 175 15.347 3.121 -0.283 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.387 1.369 -0.273 1.00 0.00 H new ATOM 0 HD1 PHE A 175 14.103 0.095 -1.933 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.189 4.318 -2.027 1.00 0.00 H new ATOM 0 HE1 PHE A 175 13.223 0.060 -4.272 1.00 0.00 H new ATOM 0 HE2 PHE A 175 13.311 4.285 -4.366 1.00 0.00 H new ATOM 0 HZ PHE A 175 12.837 2.155 -5.462 1.00 0.00 H new ATOM 49 N VAL A 176 12.893 -0.055 0.321 1.00 0.00 N ATOM 50 CA VAL A 176 11.954 -1.104 -0.042 1.00 0.00 C ATOM 51 C VAL A 176 10.724 -1.017 0.864 1.00 0.00 C ATOM 52 O VAL A 176 9.606 -0.844 0.383 1.00 0.00 O ATOM 53 CB VAL A 176 12.645 -2.467 0.017 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.641 -3.578 0.333 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.393 -2.760 -1.285 1.00 0.00 C ATOM 0 H VAL A 176 13.806 -0.388 0.630 1.00 0.00 H new ATOM 0 HA VAL A 176 11.611 -0.972 -1.068 1.00 0.00 H new ATOM 0 HB VAL A 176 13.377 -2.436 0.824 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.159 -4.537 0.369 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.173 -3.382 1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.875 -3.608 -0.442 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.875 -3.735 -1.216 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.689 -2.761 -2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.149 -1.992 -1.451 1.00 0.00 H new ATOM 65 N HIS A 177 10.973 -1.142 2.159 1.00 0.00 N ATOM 66 CA HIS A 177 9.900 -1.081 3.137 1.00 0.00 C ATOM 67 C HIS A 177 9.007 0.127 2.842 1.00 0.00 C ATOM 68 O HIS A 177 7.821 0.121 3.171 1.00 0.00 O ATOM 69 CB HIS A 177 10.460 -1.070 4.561 1.00 0.00 C ATOM 70 CG HIS A 177 9.594 -1.787 5.568 1.00 0.00 C ATOM 71 ND1 HIS A 177 8.386 -1.279 6.015 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.771 -2.977 6.208 1.00 0.00 C ATOM 73 CE1 HIS A 177 7.870 -2.133 6.886 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.730 -3.185 7.005 1.00 0.00 N ATOM 0 H HIS A 177 11.902 -1.285 2.554 1.00 0.00 H new ATOM 0 HA HIS A 177 9.282 -1.976 3.060 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.448 -1.529 4.555 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.591 -0.036 4.881 1.00 0.00 H new ATOM 0 HD2 HIS A 177 10.616 -3.639 6.087 1.00 0.00 H new ATOM 0 HE1 HIS A 177 6.933 -2.017 7.410 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.595 -3.997 7.607 1.00 0.00 H new ATOM 83 N ASP A 178 9.609 1.132 2.225 1.00 0.00 N ATOM 84 CA ASP A 178 8.883 2.343 1.883 1.00 0.00 C ATOM 85 C ASP A 178 8.008 2.077 0.656 1.00 0.00 C ATOM 86 O ASP A 178 6.868 2.536 0.592 1.00 0.00 O ATOM 87 CB ASP A 178 9.844 3.483 1.539 1.00 0.00 C ATOM 88 CG ASP A 178 9.325 4.885 1.861 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.180 5.174 1.452 1.00 0.00 O ATOM 90 OD2 ASP A 178 10.085 5.637 2.509 1.00 0.00 O ATOM 0 H ASP A 178 10.592 1.133 1.953 1.00 0.00 H new ATOM 0 HA ASP A 178 8.278 2.628 2.744 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.779 3.325 2.077 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.077 3.433 0.475 1.00 0.00 H new ATOM 95 N CYS A 179 8.574 1.338 -0.287 1.00 0.00 N ATOM 96 CA CYS A 179 7.858 1.006 -1.507 1.00 0.00 C ATOM 97 C CYS A 179 6.673 0.111 -1.142 1.00 0.00 C ATOM 98 O CYS A 179 5.570 0.294 -1.657 1.00 0.00 O ATOM 99 CB CYS A 179 8.776 0.346 -2.539 1.00 0.00 C ATOM 100 SG CYS A 179 8.547 1.132 -4.175 1.00 0.00 S ATOM 0 H CYS A 179 9.520 0.960 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 179 7.490 1.919 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.816 0.438 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.556 -0.720 -2.605 1.00 0.00 H new ATOM 0 HG CYS A 179 9.332 0.566 -5.042 1.00 0.00 H new ATOM 106 N VAL A 180 6.939 -0.837 -0.256 1.00 0.00 N ATOM 107 CA VAL A 180 5.908 -1.760 0.185 1.00 0.00 C ATOM 108 C VAL A 180 4.646 -0.974 0.549 1.00 0.00 C ATOM 109 O VAL A 180 3.663 -0.997 -0.190 1.00 0.00 O ATOM 110 CB VAL A 180 6.431 -2.617 1.339 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.339 -2.858 2.383 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.000 -3.942 0.825 1.00 0.00 C ATOM 0 H VAL A 180 7.854 -0.986 0.169 1.00 0.00 H new ATOM 0 HA VAL A 180 5.643 -2.447 -0.619 1.00 0.00 H new ATOM 0 HB VAL A 180 7.240 -2.069 1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.738 -3.470 3.192 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.001 -1.902 2.783 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.499 -3.374 1.918 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.365 -4.532 1.666 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.219 -4.496 0.305 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.822 -3.743 0.138 1.00 0.00 H new ATOM 122 N ASN A 181 4.716 -0.298 1.685 1.00 0.00 N ATOM 123 CA ASN A 181 3.592 0.494 2.155 1.00 0.00 C ATOM 124 C ASN A 181 3.092 1.386 1.017 1.00 0.00 C ATOM 125 O ASN A 181 1.890 1.466 0.769 1.00 0.00 O ATOM 126 CB ASN A 181 4.003 1.397 3.319 1.00 0.00 C ATOM 127 CG ASN A 181 2.850 1.574 4.310 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.683 1.475 3.968 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.241 1.841 5.552 1.00 0.00 N ATOM 0 H ASN A 181 5.534 -0.282 2.295 1.00 0.00 H new ATOM 0 HA ASN A 181 2.812 -0.191 2.489 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.864 0.967 3.831 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.312 2.370 2.937 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.547 1.977 6.287 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.235 1.910 5.770 1.00 0.00 H new ATOM 136 N ILE A 182 4.039 2.036 0.357 1.00 0.00 N ATOM 137 CA ILE A 182 3.709 2.920 -0.748 1.00 0.00 C ATOM 138 C ILE A 182 2.820 2.174 -1.744 1.00 0.00 C ATOM 139 O ILE A 182 1.995 2.784 -2.423 1.00 0.00 O ATOM 140 CB ILE A 182 4.982 3.497 -1.371 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.610 4.552 -0.459 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.707 4.041 -2.774 1.00 0.00 C ATOM 143 CD1 ILE A 182 4.960 5.920 -0.676 1.00 0.00 C ATOM 0 H ILE A 182 5.035 1.968 0.566 1.00 0.00 H new ATOM 0 HA ILE A 182 3.139 3.778 -0.392 1.00 0.00 H new ATOM 0 HB ILE A 182 5.708 2.690 -1.475 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.496 4.252 0.583 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.680 4.618 -0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.628 4.445 -3.194 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.340 3.236 -3.411 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.957 4.830 -2.718 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.424 6.652 -0.016 1.00 0.00 H new ATOM 0 HD12 ILE A 182 5.097 6.228 -1.713 1.00 0.00 H new ATOM 0 HD13 ILE A 182 3.895 5.856 -0.454 1.00 0.00 H new ATOM 155 N THR A 183 3.017 0.865 -1.800 1.00 0.00 N ATOM 156 CA THR A 183 2.244 0.029 -2.703 1.00 0.00 C ATOM 157 C THR A 183 0.947 -0.423 -2.030 1.00 0.00 C ATOM 158 O THR A 183 -0.093 -0.521 -2.679 1.00 0.00 O ATOM 159 CB THR A 183 3.134 -1.132 -3.151 1.00 0.00 C ATOM 160 OG1 THR A 183 2.866 -1.256 -4.545 1.00 0.00 O ATOM 161 CG2 THR A 183 2.686 -2.473 -2.564 1.00 0.00 C ATOM 0 H THR A 183 3.701 0.362 -1.234 1.00 0.00 H new ATOM 0 HA THR A 183 1.937 0.582 -3.591 1.00 0.00 H new ATOM 0 HB THR A 183 4.165 -0.934 -2.858 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.403 -1.986 -4.918 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.351 -3.263 -2.913 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.721 -2.424 -1.476 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.667 -2.688 -2.885 1.00 0.00 H new ATOM 169 N ILE A 184 1.051 -0.690 -0.735 1.00 0.00 N ATOM 170 CA ILE A 184 -0.101 -1.130 0.033 1.00 0.00 C ATOM 171 C ILE A 184 -1.014 0.067 0.307 1.00 0.00 C ATOM 172 O ILE A 184 -2.148 -0.101 0.751 1.00 0.00 O ATOM 173 CB ILE A 184 0.347 -1.864 1.297 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.613 -3.007 1.638 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.517 -0.891 2.466 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.138 -4.188 2.254 1.00 0.00 C ATOM 0 H ILE A 184 1.915 -0.610 -0.199 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.685 -1.852 -0.537 1.00 0.00 H new ATOM 0 HB ILE A 184 1.323 -2.310 1.104 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.374 -2.652 2.334 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.132 -3.332 0.736 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.836 -1.439 3.352 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.269 -0.144 2.211 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.433 -0.396 2.668 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.567 -4.986 2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.881 -4.555 1.546 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.636 -3.866 3.168 1.00 0.00 H new ATOM 188 N LYS A 185 -0.484 1.250 0.032 1.00 0.00 N ATOM 189 CA LYS A 185 -1.236 2.475 0.244 1.00 0.00 C ATOM 190 C LYS A 185 -2.708 2.230 -0.096 1.00 0.00 C ATOM 191 O LYS A 185 -3.571 2.313 0.775 1.00 0.00 O ATOM 192 CB LYS A 185 -0.609 3.632 -0.537 1.00 0.00 C ATOM 193 CG LYS A 185 -1.042 4.981 0.039 1.00 0.00 C ATOM 194 CD LYS A 185 -0.037 5.481 1.079 1.00 0.00 C ATOM 195 CE LYS A 185 -0.745 6.240 2.203 1.00 0.00 C ATOM 196 NZ LYS A 185 -0.230 7.624 2.299 1.00 0.00 N ATOM 0 H LYS A 185 0.458 1.386 -0.336 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.195 2.770 1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.477 3.551 -0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.902 3.569 -1.585 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.133 5.711 -0.765 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.027 4.886 0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.512 4.636 1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.694 6.132 0.600 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.819 6.257 2.018 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.594 5.723 3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -0.721 8.125 3.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.791 7.602 2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -0.397 8.120 1.400 1.00 0.00 H new ATOM 210 N GLN A 186 -2.946 1.933 -1.365 1.00 0.00 N ATOM 211 CA GLN A 186 -4.298 1.675 -1.831 1.00 0.00 C ATOM 212 C GLN A 186 -4.907 0.497 -1.068 1.00 0.00 C ATOM 213 O GLN A 186 -6.071 0.543 -0.673 1.00 0.00 O ATOM 214 CB GLN A 186 -4.319 1.421 -3.340 1.00 0.00 C ATOM 215 CG GLN A 186 -4.795 2.663 -4.098 1.00 0.00 C ATOM 216 CD GLN A 186 -6.275 2.938 -3.825 1.00 0.00 C ATOM 217 OE1 GLN A 186 -7.108 2.047 -3.813 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.554 4.220 -3.605 1.00 0.00 N ATOM 0 H GLN A 186 -2.226 1.865 -2.084 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.903 2.560 -1.636 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.321 1.143 -3.680 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.977 0.581 -3.562 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -4.200 3.526 -3.799 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.639 2.523 -5.168 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -5.808 4.916 -3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.513 4.507 -3.412 1.00 0.00 H new ATOM 227 N HIS A 187 -4.093 -0.532 -0.884 1.00 0.00 N ATOM 228 CA HIS A 187 -4.537 -1.720 -0.176 1.00 0.00 C ATOM 229 C HIS A 187 -5.419 -1.314 1.006 1.00 0.00 C ATOM 230 O HIS A 187 -6.614 -1.603 1.022 1.00 0.00 O ATOM 231 CB HIS A 187 -3.344 -2.581 0.243 1.00 0.00 C ATOM 232 CG HIS A 187 -3.678 -4.039 0.445 1.00 0.00 C ATOM 233 ND1 HIS A 187 -2.937 -5.061 0.962 1.00 0.00 N flip ATOM 234 CD2 HIS A 187 -4.902 -4.583 0.095 1.00 0.00 C flip ATOM 235 CE1 HIS A 187 -3.669 -6.168 0.931 1.00 0.00 C flip ATOM 236 NE2 HIS A 187 -4.887 -5.874 0.394 1.00 0.00 N flip ATOM 0 H HIS A 187 -3.128 -0.567 -1.213 1.00 0.00 H new ATOM 0 HA HIS A 187 -5.141 -2.338 -0.840 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.566 -2.499 -0.516 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.929 -2.183 1.169 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -5.729 -4.046 -0.347 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -3.352 -7.141 1.275 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -5.652 -6.532 0.248 1.00 0.00 H new ATOM 245 N THR A 188 -4.795 -0.650 1.968 1.00 0.00 N ATOM 246 CA THR A 188 -5.508 -0.200 3.152 1.00 0.00 C ATOM 247 C THR A 188 -6.770 0.568 2.755 1.00 0.00 C ATOM 248 O THR A 188 -7.794 0.480 3.431 1.00 0.00 O ATOM 249 CB THR A 188 -4.538 0.622 4.004 1.00 0.00 C ATOM 250 OG1 THR A 188 -4.174 -0.259 5.063 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.228 1.790 4.711 1.00 0.00 C ATOM 0 H THR A 188 -3.803 -0.413 1.952 1.00 0.00 H new ATOM 0 HA THR A 188 -5.854 -1.043 3.750 1.00 0.00 H new ATOM 0 HB THR A 188 -3.733 1.002 3.375 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.545 0.193 5.663 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.496 2.341 5.302 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.670 2.455 3.969 1.00 0.00 H new ATOM 0 HG23 THR A 188 -6.010 1.408 5.367 1.00 0.00 H new ATOM 259 N VAL A 189 -6.655 1.305 1.659 1.00 0.00 N ATOM 260 CA VAL A 189 -7.775 2.088 1.164 1.00 0.00 C ATOM 261 C VAL A 189 -8.522 1.284 0.097 1.00 0.00 C ATOM 262 O VAL A 189 -9.219 1.854 -0.740 1.00 0.00 O ATOM 263 CB VAL A 189 -7.280 3.442 0.653 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.430 4.447 0.561 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.151 3.981 1.533 1.00 0.00 C ATOM 0 H VAL A 189 -5.804 1.376 1.101 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.481 2.296 1.968 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.881 3.295 -0.351 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -8.051 5.401 0.195 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -9.188 4.070 -0.126 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -8.871 4.586 1.548 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -5.818 4.944 1.147 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -6.513 4.104 2.554 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.317 3.279 1.526 1.00 0.00 H new ATOM 275 N THR A 190 -8.352 -0.028 0.164 1.00 0.00 N ATOM 276 CA THR A 190 -9.001 -0.916 -0.785 1.00 0.00 C ATOM 277 C THR A 190 -9.911 -1.905 -0.053 1.00 0.00 C ATOM 278 O THR A 190 -11.134 -1.796 -0.122 1.00 0.00 O ATOM 279 CB THR A 190 -7.913 -1.596 -1.619 1.00 0.00 C ATOM 280 OG1 THR A 190 -8.013 -0.971 -2.895 1.00 0.00 O ATOM 281 CG2 THR A 190 -8.221 -3.067 -1.899 1.00 0.00 C ATOM 0 H THR A 190 -7.774 -0.498 0.861 1.00 0.00 H new ATOM 0 HA THR A 190 -9.651 -0.362 -1.462 1.00 0.00 H new ATOM 0 HB THR A 190 -6.958 -1.519 -1.100 1.00 0.00 H new ATOM 0 HG1 THR A 190 -7.669 -0.055 -2.838 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.417 -3.500 -2.494 1.00 0.00 H new ATOM 0 HG22 THR A 190 -8.306 -3.607 -0.956 1.00 0.00 H new ATOM 0 HG23 THR A 190 -9.160 -3.144 -2.447 1.00 0.00 H new ATOM 289 N THR A 191 -9.278 -2.848 0.631 1.00 0.00 N ATOM 290 CA THR A 191 -10.015 -3.855 1.374 1.00 0.00 C ATOM 291 C THR A 191 -11.078 -3.196 2.255 1.00 0.00 C ATOM 292 O THR A 191 -12.063 -3.832 2.628 1.00 0.00 O ATOM 293 CB THR A 191 -9.007 -4.693 2.163 1.00 0.00 C ATOM 294 OG1 THR A 191 -8.416 -3.764 3.068 1.00 0.00 O ATOM 295 CG2 THR A 191 -7.836 -5.167 1.299 1.00 0.00 C ATOM 0 H THR A 191 -8.263 -2.935 0.686 1.00 0.00 H new ATOM 0 HA THR A 191 -10.559 -4.521 0.704 1.00 0.00 H new ATOM 0 HB THR A 191 -9.513 -5.557 2.595 1.00 0.00 H new ATOM 0 HG1 THR A 191 -7.750 -4.224 3.621 1.00 0.00 H new ATOM 0 HG21 THR A 191 -7.150 -5.757 1.907 1.00 0.00 H new ATOM 0 HG22 THR A 191 -8.213 -5.779 0.480 1.00 0.00 H new ATOM 0 HG23 THR A 191 -7.310 -4.303 0.894 1.00 0.00 H new ATOM 303 N THR A 192 -10.843 -1.929 2.564 1.00 0.00 N ATOM 304 CA THR A 192 -11.768 -1.176 3.395 1.00 0.00 C ATOM 305 C THR A 192 -12.901 -0.601 2.543 1.00 0.00 C ATOM 306 O THR A 192 -14.059 -0.983 2.704 1.00 0.00 O ATOM 307 CB THR A 192 -10.968 -0.109 4.145 1.00 0.00 C ATOM 308 OG1 THR A 192 -11.015 -0.533 5.505 1.00 0.00 O ATOM 309 CG2 THR A 192 -11.672 1.250 4.154 1.00 0.00 C ATOM 0 H THR A 192 -10.025 -1.405 2.254 1.00 0.00 H new ATOM 0 HA THR A 192 -12.251 -1.817 4.132 1.00 0.00 H new ATOM 0 HB THR A 192 -9.983 -0.005 3.689 1.00 0.00 H new ATOM 0 HG1 THR A 192 -10.519 0.102 6.063 1.00 0.00 H new ATOM 0 HG21 THR A 192 -11.063 1.972 4.699 1.00 0.00 H new ATOM 0 HG22 THR A 192 -11.813 1.594 3.129 1.00 0.00 H new ATOM 0 HG23 THR A 192 -12.643 1.154 4.641 1.00 0.00 H new ATOM 317 N THR A 193 -12.528 0.310 1.657 1.00 0.00 N ATOM 318 CA THR A 193 -13.499 0.943 0.780 1.00 0.00 C ATOM 319 C THR A 193 -14.276 -0.114 -0.007 1.00 0.00 C ATOM 320 O THR A 193 -15.506 -0.112 -0.009 1.00 0.00 O ATOM 321 CB THR A 193 -12.753 1.938 -0.112 1.00 0.00 C ATOM 322 OG1 THR A 193 -11.945 1.116 -0.948 1.00 0.00 O ATOM 323 CG2 THR A 193 -11.744 2.782 0.669 1.00 0.00 C ATOM 0 H THR A 193 -11.567 0.625 1.527 1.00 0.00 H new ATOM 0 HA THR A 193 -14.247 1.493 1.351 1.00 0.00 H new ATOM 0 HB THR A 193 -13.471 2.594 -0.604 1.00 0.00 H new ATOM 0 HG1 THR A 193 -11.009 1.397 -0.876 1.00 0.00 H new ATOM 0 HG21 THR A 193 -11.243 3.471 -0.011 1.00 0.00 H new ATOM 0 HG22 THR A 193 -12.264 3.348 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 193 -11.005 2.129 1.133 1.00 0.00 H new ATOM 331 N LYS A 194 -13.525 -0.993 -0.655 1.00 0.00 N ATOM 332 CA LYS A 194 -14.128 -2.054 -1.444 1.00 0.00 C ATOM 333 C LYS A 194 -15.111 -1.444 -2.445 1.00 0.00 C ATOM 334 O LYS A 194 -16.228 -1.081 -2.082 1.00 0.00 O ATOM 335 CB LYS A 194 -14.756 -3.109 -0.531 1.00 0.00 C ATOM 336 CG LYS A 194 -14.432 -4.522 -1.022 1.00 0.00 C ATOM 337 CD LYS A 194 -15.641 -5.447 -0.867 1.00 0.00 C ATOM 338 CE LYS A 194 -15.199 -6.883 -0.575 1.00 0.00 C ATOM 339 NZ LYS A 194 -16.159 -7.546 0.335 1.00 0.00 N ATOM 0 H LYS A 194 -12.505 -0.992 -0.650 1.00 0.00 H new ATOM 0 HA LYS A 194 -13.367 -2.578 -2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -14.387 -2.980 0.487 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -15.837 -2.970 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -14.128 -4.487 -2.068 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -13.589 -4.922 -0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -16.277 -5.087 -0.059 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -16.239 -5.425 -1.778 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -15.126 -7.444 -1.507 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -14.206 -6.880 -0.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -15.844 -8.519 0.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -16.209 -7.019 1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -17.100 -7.566 -0.108 1.00 0.00 H new ATOM 353 N GLY A 195 -14.659 -1.350 -3.687 1.00 0.00 N ATOM 354 CA GLY A 195 -15.483 -0.790 -4.744 1.00 0.00 C ATOM 355 C GLY A 195 -16.124 0.526 -4.300 1.00 0.00 C ATOM 356 O GLY A 195 -15.552 1.597 -4.496 1.00 0.00 O ATOM 0 H GLY A 195 -13.732 -1.653 -3.985 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -14.875 -0.621 -5.633 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -16.260 -1.502 -5.020 1.00 0.00 H new TER 360 GLY A 195