USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 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 X(o=0,f=-0.14) USER MOD Single : A 177 HIS : no HD1:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0108 X(o=-0.011,f=-0.0052) 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= -0.568 K(o=-0.57,f=-3.4!) USER MOD Single : A 187 HIS : no HD1:sc= -2.64! C(o=-2.6!,f=-3.1!) USER MOD Single : A 188 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 THR OG1 : rot -99:sc= 0.941 USER MOD Single : A 191 THR OG1 : rot 180:sc= 0.00196 USER MOD Single : A 192 THR OG1 : rot 180:sc= 0 USER MOD Single : A 193 THR OG1 : rot -153:sc= -0.483 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 16.799 -2.091 1.686 1.00 0.00 N ATOM 2 CA ASN A 173 15.600 -2.305 2.480 1.00 0.00 C ATOM 3 C ASN A 173 14.831 -0.988 2.599 1.00 0.00 C ATOM 4 O ASN A 173 13.623 -0.948 2.372 1.00 0.00 O ATOM 5 CB ASN A 173 15.951 -2.776 3.892 1.00 0.00 C ATOM 6 CG ASN A 173 15.302 -4.128 4.197 1.00 0.00 C ATOM 7 OD1 ASN A 173 14.333 -4.229 4.931 1.00 0.00 O ATOM 8 ND2 ASN A 173 15.888 -5.158 3.594 1.00 0.00 N ATOM 0 HA ASN A 173 14.999 -3.068 1.984 1.00 0.00 H new ATOM 0 HB2 ASN A 173 17.033 -2.857 3.994 1.00 0.00 H new ATOM 0 HB3 ASN A 173 15.617 -2.036 4.619 1.00 0.00 H new ATOM 0 HD21 ASN A 173 15.529 -6.102 3.734 1.00 0.00 H new ATOM 0 HD22 ASN A 173 16.697 -5.004 2.992 1.00 0.00 H new ATOM 15 N ASN A 174 15.563 0.058 2.954 1.00 0.00 N ATOM 16 CA ASN A 174 14.963 1.374 3.105 1.00 0.00 C ATOM 17 C ASN A 174 14.369 1.815 1.766 1.00 0.00 C ATOM 18 O ASN A 174 13.352 2.506 1.732 1.00 0.00 O ATOM 19 CB ASN A 174 16.009 2.410 3.524 1.00 0.00 C ATOM 20 CG ASN A 174 15.410 3.818 3.536 1.00 0.00 C ATOM 21 OD1 ASN A 174 14.301 4.045 3.991 1.00 0.00 O ATOM 22 ND2 ASN A 174 16.205 4.747 3.011 1.00 0.00 N ATOM 0 H ASN A 174 16.565 0.022 3.141 1.00 0.00 H new ATOM 0 HA ASN A 174 14.192 1.309 3.873 1.00 0.00 H new ATOM 0 HB2 ASN A 174 16.392 2.165 4.515 1.00 0.00 H new ATOM 0 HB3 ASN A 174 16.855 2.376 2.838 1.00 0.00 H new ATOM 0 HD21 ASN A 174 15.897 5.719 2.972 1.00 0.00 H new ATOM 0 HD22 ASN A 174 17.122 4.487 2.648 1.00 0.00 H new ATOM 29 N PHE A 175 15.030 1.401 0.695 1.00 0.00 N ATOM 30 CA PHE A 175 14.581 1.745 -0.642 1.00 0.00 C ATOM 31 C PHE A 175 13.398 0.871 -1.066 1.00 0.00 C ATOM 32 O PHE A 175 12.910 0.981 -2.190 1.00 0.00 O ATOM 33 CB PHE A 175 15.754 1.489 -1.589 1.00 0.00 C ATOM 34 CG PHE A 175 16.336 0.077 -1.491 1.00 0.00 C ATOM 35 CD1 PHE A 175 15.760 -0.945 -2.179 1.00 0.00 C ATOM 36 CD2 PHE A 175 17.429 -0.157 -0.715 1.00 0.00 C ATOM 37 CE1 PHE A 175 16.300 -2.256 -2.088 1.00 0.00 C ATOM 38 CE2 PHE A 175 17.968 -1.466 -0.624 1.00 0.00 C ATOM 39 CZ PHE A 175 17.393 -2.489 -1.312 1.00 0.00 C ATOM 0 H PHE A 175 15.874 0.830 0.727 1.00 0.00 H new ATOM 0 HA PHE A 175 14.257 2.785 -0.668 1.00 0.00 H new ATOM 0 HB2 PHE A 175 15.426 1.665 -2.613 1.00 0.00 H new ATOM 0 HB3 PHE A 175 16.542 2.211 -1.378 1.00 0.00 H new ATOM 0 HD1 PHE A 175 14.892 -0.760 -2.795 1.00 0.00 H new ATOM 0 HD2 PHE A 175 17.886 0.654 -0.168 1.00 0.00 H new ATOM 0 HE1 PHE A 175 15.843 -3.068 -2.635 1.00 0.00 H new ATOM 0 HE2 PHE A 175 18.836 -1.651 -0.008 1.00 0.00 H new ATOM 0 HZ PHE A 175 17.804 -3.485 -1.242 1.00 0.00 H new ATOM 49 N VAL A 176 12.973 0.020 -0.143 1.00 0.00 N ATOM 50 CA VAL A 176 11.857 -0.872 -0.406 1.00 0.00 C ATOM 51 C VAL A 176 10.766 -0.641 0.641 1.00 0.00 C ATOM 52 O VAL A 176 9.590 -0.516 0.301 1.00 0.00 O ATOM 53 CB VAL A 176 12.346 -2.322 -0.451 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.238 -3.288 -0.027 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.883 -2.677 -1.838 1.00 0.00 C ATOM 0 H VAL A 176 13.381 -0.070 0.787 1.00 0.00 H new ATOM 0 HA VAL A 176 11.420 -0.659 -1.382 1.00 0.00 H new ATOM 0 HB VAL A 176 13.166 -2.421 0.260 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.612 -4.311 -0.068 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.924 -3.057 0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.388 -3.185 -0.701 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.224 -3.712 -1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.092 -2.552 -2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.717 -2.020 -2.085 1.00 0.00 H new ATOM 65 N HIS A 177 11.194 -0.593 1.894 1.00 0.00 N ATOM 66 CA HIS A 177 10.268 -0.378 2.993 1.00 0.00 C ATOM 67 C HIS A 177 9.292 0.742 2.631 1.00 0.00 C ATOM 68 O HIS A 177 8.108 0.668 2.957 1.00 0.00 O ATOM 69 CB HIS A 177 11.024 -0.108 4.296 1.00 0.00 C ATOM 70 CG HIS A 177 10.158 -0.166 5.531 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.974 0.920 6.369 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.430 -1.190 6.062 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.169 0.555 7.356 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.834 -0.753 7.164 1.00 0.00 N ATOM 0 H HIS A 177 12.169 -0.699 2.173 1.00 0.00 H new ATOM 0 HA HIS A 177 9.682 -1.282 3.161 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.829 -0.836 4.395 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.490 0.876 4.237 1.00 0.00 H new ATOM 0 HD2 HIS A 177 9.352 -2.187 5.655 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.837 1.183 8.169 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.225 -1.305 7.768 1.00 0.00 H new ATOM 83 N ASP A 178 9.823 1.753 1.960 1.00 0.00 N ATOM 84 CA ASP A 178 9.014 2.888 1.550 1.00 0.00 C ATOM 85 C ASP A 178 8.053 2.449 0.444 1.00 0.00 C ATOM 86 O ASP A 178 6.883 2.832 0.444 1.00 0.00 O ATOM 87 CB ASP A 178 9.886 4.017 0.998 1.00 0.00 C ATOM 88 CG ASP A 178 9.322 5.425 1.194 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.232 5.683 0.640 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.994 6.213 1.895 1.00 0.00 O ATOM 0 H ASP A 178 10.805 1.810 1.690 1.00 0.00 H new ATOM 0 HA ASP A 178 8.471 3.248 2.424 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.865 3.965 1.474 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.040 3.849 -0.068 1.00 0.00 H new ATOM 95 N CYS A 179 8.581 1.652 -0.473 1.00 0.00 N ATOM 96 CA CYS A 179 7.784 1.157 -1.583 1.00 0.00 C ATOM 97 C CYS A 179 6.680 0.259 -1.020 1.00 0.00 C ATOM 98 O CYS A 179 5.531 0.335 -1.453 1.00 0.00 O ATOM 99 CB CYS A 179 8.644 0.424 -2.615 1.00 0.00 C ATOM 100 SG CYS A 179 8.235 1.011 -4.300 1.00 0.00 S ATOM 0 H CYS A 179 9.551 1.337 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 179 7.334 1.997 -2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.700 0.595 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.475 -0.651 -2.544 1.00 0.00 H new ATOM 0 HG CYS A 179 8.972 0.384 -5.169 1.00 0.00 H new ATOM 106 N VAL A 180 7.068 -0.571 -0.061 1.00 0.00 N ATOM 107 CA VAL A 180 6.126 -1.482 0.565 1.00 0.00 C ATOM 108 C VAL A 180 4.860 -0.713 0.952 1.00 0.00 C ATOM 109 O VAL A 180 3.823 -0.854 0.306 1.00 0.00 O ATOM 110 CB VAL A 180 6.788 -2.181 1.755 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.796 -2.361 2.906 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.389 -3.524 1.335 1.00 0.00 C ATOM 0 H VAL A 180 8.021 -0.631 0.297 1.00 0.00 H new ATOM 0 HA VAL A 180 5.830 -2.265 -0.133 1.00 0.00 H new ATOM 0 HB VAL A 180 7.600 -1.545 2.109 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.292 -2.860 3.739 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.435 -1.385 3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.954 -2.966 2.570 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.853 -4.001 2.198 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.602 -4.169 0.944 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.141 -3.361 0.563 1.00 0.00 H new ATOM 122 N ASN A 181 4.987 0.081 2.005 1.00 0.00 N ATOM 123 CA ASN A 181 3.867 0.871 2.485 1.00 0.00 C ATOM 124 C ASN A 181 3.239 1.624 1.311 1.00 0.00 C ATOM 125 O ASN A 181 2.018 1.635 1.158 1.00 0.00 O ATOM 126 CB ASN A 181 4.323 1.903 3.518 1.00 0.00 C ATOM 127 CG ASN A 181 3.244 2.131 4.579 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.141 2.569 4.297 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.624 1.812 5.813 1.00 0.00 N ATOM 0 H ASN A 181 5.849 0.194 2.539 1.00 0.00 H new ATOM 0 HA ASN A 181 3.149 0.192 2.946 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.242 1.563 3.996 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.553 2.845 3.020 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.977 1.929 6.592 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.563 1.450 5.980 1.00 0.00 H new ATOM 136 N ILE A 182 4.101 2.236 0.512 1.00 0.00 N ATOM 137 CA ILE A 182 3.644 2.989 -0.644 1.00 0.00 C ATOM 138 C ILE A 182 2.720 2.110 -1.487 1.00 0.00 C ATOM 139 O ILE A 182 1.813 2.614 -2.150 1.00 0.00 O ATOM 140 CB ILE A 182 4.837 3.550 -1.421 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.482 4.716 -0.669 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.429 3.941 -2.843 1.00 0.00 C ATOM 143 CD1 ILE A 182 4.778 6.035 -0.994 1.00 0.00 C ATOM 0 H ILE A 182 5.113 2.226 0.642 1.00 0.00 H new ATOM 0 HA ILE A 182 3.061 3.854 -0.330 1.00 0.00 H new ATOM 0 HB ILE A 182 5.589 2.766 -1.505 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.437 4.531 0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.536 4.787 -0.936 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.295 4.337 -3.374 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.052 3.063 -3.368 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.650 4.702 -2.802 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.256 6.847 -0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 182 4.846 6.230 -2.064 1.00 0.00 H new ATOM 0 HD13 ILE A 182 3.730 5.969 -0.703 1.00 0.00 H new ATOM 155 N THR A 183 2.979 0.811 -1.435 1.00 0.00 N ATOM 156 CA THR A 183 2.180 -0.141 -2.186 1.00 0.00 C ATOM 157 C THR A 183 0.950 -0.559 -1.380 1.00 0.00 C ATOM 158 O THR A 183 -0.134 -0.730 -1.936 1.00 0.00 O ATOM 159 CB THR A 183 3.083 -1.316 -2.570 1.00 0.00 C ATOM 160 OG1 THR A 183 2.727 -1.601 -3.921 1.00 0.00 O ATOM 161 CG2 THR A 183 2.730 -2.598 -1.813 1.00 0.00 C ATOM 0 H THR A 183 3.731 0.396 -0.884 1.00 0.00 H new ATOM 0 HA THR A 183 1.792 0.304 -3.102 1.00 0.00 H new ATOM 0 HB THR A 183 4.123 -1.054 -2.374 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.266 -2.350 -4.250 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.400 -3.400 -2.123 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.837 -2.429 -0.742 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.701 -2.880 -2.035 1.00 0.00 H new ATOM 169 N ILE A 184 1.158 -0.713 -0.080 1.00 0.00 N ATOM 170 CA ILE A 184 0.079 -1.107 0.809 1.00 0.00 C ATOM 171 C ILE A 184 -0.874 0.074 1.004 1.00 0.00 C ATOM 172 O ILE A 184 -1.988 -0.097 1.497 1.00 0.00 O ATOM 173 CB ILE A 184 0.641 -1.665 2.119 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.229 -2.809 2.645 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.818 -0.556 3.157 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.576 -3.735 3.558 1.00 0.00 C ATOM 0 H ILE A 184 2.058 -0.572 0.378 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.502 -1.916 0.366 1.00 0.00 H new ATOM 0 HB ILE A 184 1.630 -2.078 1.918 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.079 -2.402 3.192 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.632 -3.379 1.808 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.219 -0.980 4.078 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.508 0.195 2.773 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.147 -0.091 3.361 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.066 -4.539 3.918 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.411 -4.159 3.001 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.957 -3.167 4.407 1.00 0.00 H new ATOM 188 N LYS A 185 -0.402 1.247 0.606 1.00 0.00 N ATOM 189 CA LYS A 185 -1.197 2.455 0.730 1.00 0.00 C ATOM 190 C LYS A 185 -2.662 2.131 0.428 1.00 0.00 C ATOM 191 O LYS A 185 -3.521 2.248 1.301 1.00 0.00 O ATOM 192 CB LYS A 185 -0.621 3.568 -0.147 1.00 0.00 C ATOM 193 CG LYS A 185 -1.106 4.943 0.323 1.00 0.00 C ATOM 194 CD LYS A 185 -0.128 5.553 1.330 1.00 0.00 C ATOM 195 CE LYS A 185 -0.794 6.675 2.128 1.00 0.00 C ATOM 196 NZ LYS A 185 -1.444 6.133 3.343 1.00 0.00 N ATOM 0 H LYS A 185 0.522 1.385 0.197 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.158 2.833 1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.468 3.533 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.917 3.409 -1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.213 5.608 -0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.092 4.849 0.779 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.229 4.780 2.010 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.744 5.943 0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.050 7.421 2.408 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -1.534 7.181 1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -1.891 6.908 3.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -2.168 5.438 3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -0.730 5.671 3.942 1.00 0.00 H new ATOM 210 N GLN A 186 -2.902 1.727 -0.811 1.00 0.00 N ATOM 211 CA GLN A 186 -4.247 1.383 -1.239 1.00 0.00 C ATOM 212 C GLN A 186 -4.686 0.063 -0.603 1.00 0.00 C ATOM 213 O GLN A 186 -5.848 -0.095 -0.230 1.00 0.00 O ATOM 214 CB GLN A 186 -4.336 1.313 -2.765 1.00 0.00 C ATOM 215 CG GLN A 186 -4.854 2.631 -3.345 1.00 0.00 C ATOM 216 CD GLN A 186 -6.330 2.840 -2.997 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.902 2.151 -2.169 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.910 3.827 -3.673 1.00 0.00 N ATOM 0 H GLN A 186 -2.187 1.630 -1.532 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.925 2.168 -0.904 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.353 1.090 -3.180 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.998 0.498 -3.057 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -4.264 3.461 -2.956 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.728 2.630 -4.428 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -6.372 4.365 -4.353 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.893 4.047 -3.512 1.00 0.00 H new ATOM 227 N HIS A 187 -3.733 -0.851 -0.497 1.00 0.00 N ATOM 228 CA HIS A 187 -4.007 -2.154 0.087 1.00 0.00 C ATOM 229 C HIS A 187 -4.956 -1.992 1.276 1.00 0.00 C ATOM 230 O HIS A 187 -6.161 -2.203 1.146 1.00 0.00 O ATOM 231 CB HIS A 187 -2.706 -2.866 0.460 1.00 0.00 C ATOM 232 CG HIS A 187 -2.899 -4.282 0.947 1.00 0.00 C ATOM 233 ND1 HIS A 187 -4.144 -4.813 1.236 1.00 0.00 N ATOM 234 CD2 HIS A 187 -1.992 -5.271 1.193 1.00 0.00 C ATOM 235 CE1 HIS A 187 -3.982 -6.066 1.637 1.00 0.00 C ATOM 236 NE2 HIS A 187 -2.648 -6.347 1.611 1.00 0.00 N ATOM 0 H HIS A 187 -2.770 -0.716 -0.805 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.503 -2.789 -0.647 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.048 -2.878 -0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.199 -2.292 1.235 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -0.922 -5.192 1.069 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -4.768 -6.745 1.932 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -2.224 -7.238 1.870 1.00 0.00 H new ATOM 245 N THR A 188 -4.377 -1.620 2.409 1.00 0.00 N ATOM 246 CA THR A 188 -5.156 -1.429 3.620 1.00 0.00 C ATOM 247 C THR A 188 -6.503 -0.782 3.291 1.00 0.00 C ATOM 248 O THR A 188 -7.498 -1.031 3.970 1.00 0.00 O ATOM 249 CB THR A 188 -4.313 -0.612 4.600 1.00 0.00 C ATOM 250 OG1 THR A 188 -3.805 -1.581 5.514 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.162 0.314 5.474 1.00 0.00 C ATOM 0 H THR A 188 -3.377 -1.446 2.513 1.00 0.00 H new ATOM 0 HA THR A 188 -5.395 -2.382 4.091 1.00 0.00 H new ATOM 0 HB THR A 188 -3.585 -0.021 4.045 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.245 -1.137 6.184 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.514 0.870 6.151 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.709 1.012 4.840 1.00 0.00 H new ATOM 0 HG23 THR A 188 -5.868 -0.280 6.054 1.00 0.00 H new ATOM 259 N VAL A 189 -6.491 0.035 2.248 1.00 0.00 N ATOM 260 CA VAL A 189 -7.699 0.720 1.821 1.00 0.00 C ATOM 261 C VAL A 189 -8.319 -0.035 0.644 1.00 0.00 C ATOM 262 O VAL A 189 -8.629 0.560 -0.387 1.00 0.00 O ATOM 263 CB VAL A 189 -7.385 2.181 1.495 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.670 2.988 1.296 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.505 2.808 2.578 1.00 0.00 C ATOM 0 H VAL A 189 -5.664 0.238 1.686 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.436 0.731 2.624 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.829 2.202 0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -8.418 4.023 1.065 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -9.243 2.562 0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -9.266 2.954 2.208 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -6.297 3.847 2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -7.023 2.768 3.536 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.567 2.257 2.649 1.00 0.00 H new ATOM 275 N THR A 190 -8.483 -1.335 0.837 1.00 0.00 N ATOM 276 CA THR A 190 -9.061 -2.179 -0.195 1.00 0.00 C ATOM 277 C THR A 190 -10.582 -2.245 -0.041 1.00 0.00 C ATOM 278 O THR A 190 -11.303 -1.425 -0.605 1.00 0.00 O ATOM 279 CB THR A 190 -8.382 -3.548 -0.123 1.00 0.00 C ATOM 280 OG1 THR A 190 -8.032 -3.690 1.252 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.038 -3.575 -0.854 1.00 0.00 C ATOM 0 H THR A 190 -8.225 -1.825 1.694 1.00 0.00 H new ATOM 0 HA THR A 190 -8.885 -1.766 -1.188 1.00 0.00 H new ATOM 0 HB THR A 190 -9.042 -4.303 -0.550 1.00 0.00 H new ATOM 0 HG1 THR A 190 -7.087 -3.463 1.374 1.00 0.00 H new ATOM 0 HG21 THR A 190 -6.599 -4.569 -0.772 1.00 0.00 H new ATOM 0 HG22 THR A 190 -7.191 -3.332 -1.905 1.00 0.00 H new ATOM 0 HG23 THR A 190 -6.365 -2.843 -0.406 1.00 0.00 H new ATOM 289 N THR A 191 -11.024 -3.230 0.728 1.00 0.00 N ATOM 290 CA THR A 191 -12.445 -3.415 0.965 1.00 0.00 C ATOM 291 C THR A 191 -13.077 -2.111 1.457 1.00 0.00 C ATOM 292 O THR A 191 -14.291 -1.932 1.364 1.00 0.00 O ATOM 293 CB THR A 191 -12.615 -4.580 1.942 1.00 0.00 C ATOM 294 OG1 THR A 191 -11.988 -5.678 1.284 1.00 0.00 O ATOM 295 CG2 THR A 191 -14.074 -5.015 2.086 1.00 0.00 C ATOM 0 H THR A 191 -10.422 -3.908 1.195 1.00 0.00 H new ATOM 0 HA THR A 191 -12.970 -3.667 0.044 1.00 0.00 H new ATOM 0 HB THR A 191 -12.224 -4.295 2.919 1.00 0.00 H new ATOM 0 HG1 THR A 191 -12.050 -6.477 1.849 1.00 0.00 H new ATOM 0 HG21 THR A 191 -14.139 -5.844 2.790 1.00 0.00 H new ATOM 0 HG22 THR A 191 -14.668 -4.179 2.454 1.00 0.00 H new ATOM 0 HG23 THR A 191 -14.456 -5.332 1.116 1.00 0.00 H new ATOM 303 N THR A 192 -12.226 -1.235 1.970 1.00 0.00 N ATOM 304 CA THR A 192 -12.687 0.045 2.479 1.00 0.00 C ATOM 305 C THR A 192 -13.287 0.883 1.347 1.00 0.00 C ATOM 306 O THR A 192 -14.469 1.219 1.379 1.00 0.00 O ATOM 307 CB THR A 192 -11.510 0.726 3.181 1.00 0.00 C ATOM 308 OG1 THR A 192 -11.901 0.770 4.550 1.00 0.00 O ATOM 309 CG2 THR A 192 -11.365 2.198 2.787 1.00 0.00 C ATOM 0 H THR A 192 -11.220 -1.386 2.044 1.00 0.00 H new ATOM 0 HA THR A 192 -13.488 -0.083 3.207 1.00 0.00 H new ATOM 0 HB THR A 192 -10.589 0.194 2.943 1.00 0.00 H new ATOM 0 HG1 THR A 192 -11.194 1.195 5.079 1.00 0.00 H new ATOM 0 HG21 THR A 192 -10.515 2.633 3.313 1.00 0.00 H new ATOM 0 HG22 THR A 192 -11.203 2.273 1.712 1.00 0.00 H new ATOM 0 HG23 THR A 192 -12.273 2.738 3.055 1.00 0.00 H new ATOM 317 N THR A 193 -12.442 1.196 0.374 1.00 0.00 N ATOM 318 CA THR A 193 -12.874 1.987 -0.765 1.00 0.00 C ATOM 319 C THR A 193 -13.816 1.173 -1.655 1.00 0.00 C ATOM 320 O THR A 193 -14.050 -0.008 -1.400 1.00 0.00 O ATOM 321 CB THR A 193 -11.626 2.484 -1.496 1.00 0.00 C ATOM 322 OG1 THR A 193 -10.666 1.451 -1.287 1.00 0.00 O ATOM 323 CG2 THR A 193 -11.004 3.711 -0.826 1.00 0.00 C ATOM 0 H THR A 193 -11.461 0.916 0.352 1.00 0.00 H new ATOM 0 HA THR A 193 -13.450 2.856 -0.447 1.00 0.00 H new ATOM 0 HB THR A 193 -11.882 2.725 -2.528 1.00 0.00 H new ATOM 0 HG1 THR A 193 -9.763 1.831 -1.324 1.00 0.00 H new ATOM 0 HG21 THR A 193 -10.122 4.023 -1.385 1.00 0.00 H new ATOM 0 HG22 THR A 193 -11.730 4.524 -0.811 1.00 0.00 H new ATOM 0 HG23 THR A 193 -10.717 3.461 0.196 1.00 0.00 H new ATOM 331 N LYS A 194 -14.330 1.835 -2.681 1.00 0.00 N ATOM 332 CA LYS A 194 -15.240 1.187 -3.609 1.00 0.00 C ATOM 333 C LYS A 194 -16.193 0.277 -2.832 1.00 0.00 C ATOM 334 O LYS A 194 -16.002 -0.937 -2.790 1.00 0.00 O ATOM 335 CB LYS A 194 -14.460 0.464 -4.708 1.00 0.00 C ATOM 336 CG LYS A 194 -14.094 1.423 -5.843 1.00 0.00 C ATOM 337 CD LYS A 194 -14.988 1.192 -7.064 1.00 0.00 C ATOM 338 CE LYS A 194 -15.673 2.491 -7.496 1.00 0.00 C ATOM 339 NZ LYS A 194 -16.403 2.294 -8.768 1.00 0.00 N ATOM 0 H LYS A 194 -14.133 2.814 -2.890 1.00 0.00 H new ATOM 0 HA LYS A 194 -15.853 1.929 -4.120 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -13.553 0.028 -4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -15.057 -0.359 -5.101 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -14.197 2.453 -5.502 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -13.049 1.282 -6.120 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -14.391 0.800 -7.887 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -15.741 0.440 -6.830 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -16.365 2.820 -6.720 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -14.929 3.279 -7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -16.862 3.185 -9.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -15.735 2.002 -9.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -17.126 1.557 -8.643 1.00 0.00 H new ATOM 353 N GLY A 195 -17.199 0.899 -2.235 1.00 0.00 N ATOM 354 CA GLY A 195 -18.182 0.161 -1.461 1.00 0.00 C ATOM 355 C GLY A 195 -18.729 -1.025 -2.258 1.00 0.00 C ATOM 356 O GLY A 195 -19.936 -1.131 -2.470 1.00 0.00 O ATOM 0 H GLY A 195 -17.354 1.906 -2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -17.729 -0.196 -0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -19.001 0.823 -1.180 1.00 0.00 H new TER 360 GLY A 195