USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 182 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 :FLIP amide:sc= -1.26 F(o=-2.6!,f=-1.4) USER MOD Set 1.2: A 190 THR OG1 : rot -60:sc= -0.193 USER MOD Set 2.1: A 174 ASN : amide:sc= 0.477 K(o=-6.6,f=-7.8) USER MOD Set 2.2: A 177 HIS :FLIP no HD1:sc= -6.72! C(o=-9.3!,f=-6.6!) USER MOD Set 2.3: A 188 THR OG1 : rot 165:sc= -0.326 USER MOD Single : A 173 ASN : amide:sc= 0.00286 X(o=0.0029,f=0) USER MOD Single : A 178 ASN : amide:sc= -0.374 K(o=-0.37,f=-0.92) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= 0.297 K(o=0.3,f=-9.5!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 160:sc= 0.389 (180deg=0.18) USER MOD Single : A 187 HIS : no HD1:sc= -2.7 X(o=-2.7,f=-2.5!) USER MOD Single : A 191 THR OG1 : rot -35:sc= -1.64 USER MOD Single : A 192 THR OG1 : rot 88:sc= 1.04 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 1.012 -8.268 2.907 1.00 0.00 N ATOM 2 CA ASN A 173 1.819 -7.894 1.758 1.00 0.00 C ATOM 3 C ASN A 173 0.901 -7.573 0.578 1.00 0.00 C ATOM 4 O ASN A 173 -0.322 -7.576 0.719 1.00 0.00 O ATOM 5 CB ASN A 173 2.744 -9.039 1.338 1.00 0.00 C ATOM 6 CG ASN A 173 4.014 -9.059 2.193 1.00 0.00 C ATOM 7 OD1 ASN A 173 5.099 -8.728 1.746 1.00 0.00 O ATOM 8 ND2 ASN A 173 3.817 -9.467 3.444 1.00 0.00 N ATOM 0 HA ASN A 173 2.419 -7.028 2.036 1.00 0.00 H new ATOM 0 HB2 ASN A 173 2.220 -9.990 1.436 1.00 0.00 H new ATOM 0 HB3 ASN A 173 3.010 -8.929 0.287 1.00 0.00 H new ATOM 0 HD21 ASN A 173 4.602 -9.517 4.094 1.00 0.00 H new ATOM 0 HD22 ASN A 173 2.881 -9.730 3.753 1.00 0.00 H new ATOM 15 N ASN A 174 1.523 -7.304 -0.561 1.00 0.00 N ATOM 16 CA ASN A 174 0.777 -6.982 -1.764 1.00 0.00 C ATOM 17 C ASN A 174 -0.454 -7.886 -1.854 1.00 0.00 C ATOM 18 O ASN A 174 -1.575 -7.402 -2.007 1.00 0.00 O ATOM 19 CB ASN A 174 1.626 -7.212 -3.017 1.00 0.00 C ATOM 20 CG ASN A 174 0.800 -6.991 -4.286 1.00 0.00 C ATOM 21 OD1 ASN A 174 0.673 -5.888 -4.790 1.00 0.00 O ATOM 22 ND2 ASN A 174 0.248 -8.099 -4.772 1.00 0.00 N ATOM 0 H ASN A 174 2.537 -7.303 -0.675 1.00 0.00 H new ATOM 0 HA ASN A 174 0.489 -5.932 -1.711 1.00 0.00 H new ATOM 0 HB2 ASN A 174 2.480 -6.534 -3.012 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.024 -8.227 -3.010 1.00 0.00 H new ATOM 0 HD21 ASN A 174 -0.322 -8.057 -5.617 1.00 0.00 H new ATOM 0 HD22 ASN A 174 0.395 -8.991 -4.300 1.00 0.00 H new ATOM 29 N PHE A 175 -0.204 -9.184 -1.756 1.00 0.00 N ATOM 30 CA PHE A 175 -1.278 -10.161 -1.823 1.00 0.00 C ATOM 31 C PHE A 175 -2.425 -9.780 -0.885 1.00 0.00 C ATOM 32 O PHE A 175 -3.577 -9.697 -1.309 1.00 0.00 O ATOM 33 CB PHE A 175 -0.692 -11.501 -1.376 1.00 0.00 C ATOM 34 CG PHE A 175 0.431 -12.021 -2.277 1.00 0.00 C ATOM 35 CD1 PHE A 175 0.211 -12.194 -3.607 1.00 0.00 C ATOM 36 CD2 PHE A 175 1.650 -12.309 -1.745 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.252 -12.677 -4.442 1.00 0.00 C ATOM 38 CE2 PHE A 175 2.691 -12.792 -2.582 1.00 0.00 C ATOM 39 CZ PHE A 175 2.471 -12.965 -3.912 1.00 0.00 C ATOM 0 H PHE A 175 0.727 -9.582 -1.631 1.00 0.00 H new ATOM 0 HA PHE A 175 -1.675 -10.209 -2.837 1.00 0.00 H new ATOM 0 HB2 PHE A 175 -0.311 -11.398 -0.360 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -1.490 -12.242 -1.343 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -0.756 -11.964 -4.029 1.00 0.00 H new ATOM 0 HD2 PHE A 175 1.826 -12.171 -0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 175 1.076 -12.816 -5.499 1.00 0.00 H new ATOM 0 HE2 PHE A 175 3.659 -13.022 -2.161 1.00 0.00 H new ATOM 0 HZ PHE A 175 3.264 -13.331 -4.548 1.00 0.00 H new ATOM 49 N VAL A 176 -2.069 -9.558 0.373 1.00 0.00 N ATOM 50 CA VAL A 176 -3.055 -9.189 1.375 1.00 0.00 C ATOM 51 C VAL A 176 -3.705 -7.860 0.979 1.00 0.00 C ATOM 52 O VAL A 176 -4.763 -7.506 1.494 1.00 0.00 O ATOM 53 CB VAL A 176 -2.403 -9.147 2.758 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.260 -8.349 3.743 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.139 -10.560 3.282 1.00 0.00 C ATOM 0 H VAL A 176 -1.112 -9.627 0.720 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.847 -9.936 1.426 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.443 -8.640 2.661 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -2.774 -8.334 4.719 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -3.376 -7.328 3.380 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.241 -8.816 3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.675 -10.502 4.267 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -3.081 -11.103 3.356 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.472 -11.083 2.597 1.00 0.00 H new ATOM 65 N HIS A 177 -3.041 -7.163 0.068 1.00 0.00 N ATOM 66 CA HIS A 177 -3.540 -5.881 -0.401 1.00 0.00 C ATOM 67 C HIS A 177 -4.780 -6.101 -1.271 1.00 0.00 C ATOM 68 O HIS A 177 -5.449 -5.145 -1.658 1.00 0.00 O ATOM 69 CB HIS A 177 -2.441 -5.102 -1.124 1.00 0.00 C ATOM 70 CG HIS A 177 -2.585 -5.085 -2.627 1.00 0.00 C ATOM 71 ND1 HIS A 177 -3.095 -6.017 -3.483 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 -2.178 -4.018 -3.408 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 -3.004 -5.543 -4.720 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 -2.436 -4.305 -4.676 1.00 0.00 N flip ATOM 0 H HIS A 177 -2.163 -7.461 -0.357 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.839 -5.269 0.450 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.438 -4.075 -0.758 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.474 -5.535 -0.867 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.727 -3.106 -3.046 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -3.327 -6.055 -5.614 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -2.243 -3.705 -5.478 1.00 0.00 H new ATOM 83 N ASN A 178 -5.049 -7.368 -1.553 1.00 0.00 N ATOM 84 CA ASN A 178 -6.196 -7.726 -2.370 1.00 0.00 C ATOM 85 C ASN A 178 -7.476 -7.529 -1.556 1.00 0.00 C ATOM 86 O ASN A 178 -8.569 -7.455 -2.119 1.00 0.00 O ATOM 87 CB ASN A 178 -6.130 -9.193 -2.799 1.00 0.00 C ATOM 88 CG ASN A 178 -7.495 -9.683 -3.287 1.00 0.00 C ATOM 89 OD1 ASN A 178 -8.324 -10.152 -2.524 1.00 0.00 O ATOM 90 ND2 ASN A 178 -7.681 -9.549 -4.597 1.00 0.00 N ATOM 0 H ASN A 178 -4.492 -8.159 -1.230 1.00 0.00 H new ATOM 0 HA ASN A 178 -6.191 -7.091 -3.256 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -5.392 -9.311 -3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -5.798 -9.806 -1.961 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -8.560 -9.847 -5.020 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -6.945 -9.148 -5.178 1.00 0.00 H new ATOM 97 N CYS A 179 -7.301 -7.450 -0.245 1.00 0.00 N ATOM 98 CA CYS A 179 -8.429 -7.263 0.651 1.00 0.00 C ATOM 99 C CYS A 179 -8.088 -6.133 1.625 1.00 0.00 C ATOM 100 O CYS A 179 -8.835 -5.874 2.567 1.00 0.00 O ATOM 101 CB CYS A 179 -8.791 -8.557 1.383 1.00 0.00 C ATOM 102 SG CYS A 179 -10.596 -8.627 1.675 1.00 0.00 S ATOM 0 H CYS A 179 -6.394 -7.512 0.218 1.00 0.00 H new ATOM 0 HA CYS A 179 -9.313 -6.990 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.476 -9.418 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -8.258 -8.609 2.333 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.893 -9.730 2.295 1.00 0.00 H new ATOM 108 N VAL A 180 -6.957 -5.492 1.363 1.00 0.00 N ATOM 109 CA VAL A 180 -6.508 -4.396 2.205 1.00 0.00 C ATOM 110 C VAL A 180 -6.353 -3.135 1.353 1.00 0.00 C ATOM 111 O VAL A 180 -6.830 -2.065 1.729 1.00 0.00 O ATOM 112 CB VAL A 180 -5.219 -4.789 2.931 1.00 0.00 C ATOM 113 CG1 VAL A 180 -4.352 -3.560 3.211 1.00 0.00 C ATOM 114 CG2 VAL A 180 -5.528 -5.548 4.223 1.00 0.00 C ATOM 0 H VAL A 180 -6.340 -5.711 0.581 1.00 0.00 H new ATOM 0 HA VAL A 180 -7.247 -4.179 2.976 1.00 0.00 H new ATOM 0 HB VAL A 180 -4.655 -5.455 2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -3.442 -3.866 3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -4.090 -3.078 2.269 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -4.905 -2.859 3.836 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -4.595 -5.816 4.720 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -6.122 -4.916 4.883 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.087 -6.454 3.988 1.00 0.00 H new ATOM 124 N ASN A 181 -5.685 -3.302 0.221 1.00 0.00 N ATOM 125 CA ASN A 181 -5.462 -2.190 -0.687 1.00 0.00 C ATOM 126 C ASN A 181 -6.802 -1.530 -1.018 1.00 0.00 C ATOM 127 O ASN A 181 -6.842 -0.376 -1.442 1.00 0.00 O ATOM 128 CB ASN A 181 -4.835 -2.668 -1.999 1.00 0.00 C ATOM 129 CG ASN A 181 -4.188 -1.505 -2.753 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.154 -0.981 -2.371 1.00 0.00 O ATOM 131 ND2 ASN A 181 -4.852 -1.130 -3.843 1.00 0.00 N ATOM 0 H ASN A 181 -5.291 -4.191 -0.088 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.787 -1.487 -0.199 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -4.086 -3.433 -1.791 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -5.599 -3.131 -2.624 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -4.501 -0.362 -4.415 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -5.712 -1.611 -4.107 1.00 0.00 H new ATOM 138 N ILE A 182 -7.867 -2.290 -0.810 1.00 0.00 N ATOM 139 CA ILE A 182 -9.205 -1.793 -1.079 1.00 0.00 C ATOM 140 C ILE A 182 -9.573 -0.736 -0.035 1.00 0.00 C ATOM 141 O ILE A 182 -10.530 0.014 -0.218 1.00 0.00 O ATOM 142 CB ILE A 182 -10.202 -2.951 -1.158 1.00 0.00 C ATOM 143 CG1 ILE A 182 -10.081 -3.688 -2.494 1.00 0.00 C ATOM 144 CG2 ILE A 182 -11.629 -2.466 -0.898 1.00 0.00 C ATOM 145 CD1 ILE A 182 -8.621 -4.018 -2.808 1.00 0.00 C ATOM 0 H ILE A 182 -7.830 -3.247 -0.458 1.00 0.00 H new ATOM 0 HA ILE A 182 -9.240 -1.305 -2.053 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.958 -3.666 -0.372 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -10.666 -4.607 -2.461 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -10.498 -3.073 -3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -12.317 -3.309 -0.960 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.687 -2.023 0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.901 -1.720 -1.644 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -8.563 -4.541 -3.762 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -8.043 -3.095 -2.865 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.214 -4.653 -2.021 1.00 0.00 H new ATOM 157 N THR A 183 -8.793 -0.713 1.035 1.00 0.00 N ATOM 158 CA THR A 183 -9.024 0.239 2.108 1.00 0.00 C ATOM 159 C THR A 183 -7.865 1.234 2.198 1.00 0.00 C ATOM 160 O THR A 183 -8.020 2.328 2.738 1.00 0.00 O ATOM 161 CB THR A 183 -9.250 -0.549 3.400 1.00 0.00 C ATOM 162 OG1 THR A 183 -10.633 -0.891 3.362 1.00 0.00 O ATOM 163 CG2 THR A 183 -9.115 0.323 4.650 1.00 0.00 C ATOM 0 H THR A 183 -8.001 -1.338 1.182 1.00 0.00 H new ATOM 0 HA THR A 183 -9.913 0.840 1.918 1.00 0.00 H new ATOM 0 HB THR A 183 -8.536 -1.371 3.453 1.00 0.00 H new ATOM 0 HG1 THR A 183 -10.865 -1.406 4.163 1.00 0.00 H new ATOM 0 HG21 THR A 183 -9.285 -0.286 5.538 1.00 0.00 H new ATOM 0 HG22 THR A 183 -8.113 0.750 4.689 1.00 0.00 H new ATOM 0 HG23 THR A 183 -9.851 1.126 4.614 1.00 0.00 H new ATOM 171 N ILE A 184 -6.728 0.818 1.660 1.00 0.00 N ATOM 172 CA ILE A 184 -5.542 1.659 1.672 1.00 0.00 C ATOM 173 C ILE A 184 -5.459 2.436 0.357 1.00 0.00 C ATOM 174 O ILE A 184 -5.049 3.595 0.341 1.00 0.00 O ATOM 175 CB ILE A 184 -4.296 0.823 1.973 1.00 0.00 C ATOM 176 CG1 ILE A 184 -4.401 0.158 3.347 1.00 0.00 C ATOM 177 CG2 ILE A 184 -3.026 1.666 1.839 1.00 0.00 C ATOM 178 CD1 ILE A 184 -3.315 -0.905 3.525 1.00 0.00 C ATOM 0 H ILE A 184 -6.602 -0.090 1.213 1.00 0.00 H new ATOM 0 HA ILE A 184 -5.605 2.395 2.473 1.00 0.00 H new ATOM 0 HB ILE A 184 -4.232 0.025 1.234 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -4.308 0.912 4.128 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -5.384 -0.299 3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -2.155 1.049 2.058 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -2.951 2.052 0.822 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -3.066 2.499 2.541 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -3.412 -1.363 4.510 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -3.426 -1.670 2.757 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -2.333 -0.440 3.436 1.00 0.00 H new ATOM 190 N LYS A 185 -5.856 1.765 -0.715 1.00 0.00 N ATOM 191 CA LYS A 185 -5.831 2.377 -2.032 1.00 0.00 C ATOM 192 C LYS A 185 -4.455 2.163 -2.665 1.00 0.00 C ATOM 193 O LYS A 185 -4.356 1.781 -3.830 1.00 0.00 O ATOM 194 CB LYS A 185 -6.247 3.848 -1.947 1.00 0.00 C ATOM 195 CG LYS A 185 -7.166 4.226 -3.110 1.00 0.00 C ATOM 196 CD LYS A 185 -6.426 4.138 -4.445 1.00 0.00 C ATOM 197 CE LYS A 185 -7.190 3.259 -5.439 1.00 0.00 C ATOM 198 NZ LYS A 185 -6.261 2.357 -6.155 1.00 0.00 N ATOM 0 H LYS A 185 -6.197 0.804 -0.698 1.00 0.00 H new ATOM 0 HA LYS A 185 -6.560 1.900 -2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.757 4.031 -1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.360 4.482 -1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -8.031 3.563 -3.125 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -7.543 5.238 -2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -6.299 5.137 -4.861 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -5.428 3.730 -4.285 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -7.941 2.672 -4.911 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.721 3.887 -6.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -6.793 1.559 -6.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.791 2.880 -6.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -5.546 1.997 -5.491 1.00 0.00 H new ATOM 212 N GLN A 186 -3.427 2.418 -1.869 1.00 0.00 N ATOM 213 CA GLN A 186 -2.061 2.258 -2.336 1.00 0.00 C ATOM 214 C GLN A 186 -1.216 1.553 -1.272 1.00 0.00 C ATOM 215 O GLN A 186 -0.571 2.207 -0.453 1.00 0.00 O ATOM 216 CB GLN A 186 -1.449 3.607 -2.716 1.00 0.00 C ATOM 217 CG GLN A 186 -1.388 4.542 -1.507 1.00 0.00 C ATOM 218 CD GLN A 186 0.057 4.934 -1.189 1.00 0.00 C ATOM 219 OE1 GLN A 186 0.501 4.468 -0.026 1.00 0.00 O flip ATOM 220 NE2 GLN A 186 0.723 5.616 -1.951 1.00 0.00 N flip ATOM 0 H GLN A 186 -3.513 2.734 -0.903 1.00 0.00 H new ATOM 0 HA GLN A 186 -2.075 1.638 -3.232 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -0.446 3.456 -3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -2.040 4.068 -3.507 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.976 5.438 -1.706 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -1.835 4.053 -0.641 1.00 0.00 H new ATOM 0 HE21 GLN A 186 0.319 5.941 -2.830 1.00 0.00 H new ATOM 0 HE22 GLN A 186 1.683 5.861 -1.709 1.00 0.00 H new ATOM 229 N HIS A 187 -1.246 0.229 -1.319 1.00 0.00 N ATOM 230 CA HIS A 187 -0.491 -0.571 -0.369 1.00 0.00 C ATOM 231 C HIS A 187 0.933 -0.775 -0.889 1.00 0.00 C ATOM 232 O HIS A 187 1.800 0.072 -0.684 1.00 0.00 O ATOM 233 CB HIS A 187 -1.211 -1.889 -0.077 1.00 0.00 C ATOM 234 CG HIS A 187 -0.462 -2.800 0.865 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.753 -2.460 1.432 1.00 0.00 N ATOM 236 CD2 HIS A 187 -0.771 -4.043 1.336 1.00 0.00 C ATOM 237 CE1 HIS A 187 1.151 -3.459 2.206 1.00 0.00 C ATOM 238 NE2 HIS A 187 0.205 -4.439 2.145 1.00 0.00 N ATOM 0 H HIS A 187 -1.781 -0.310 -2.000 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.421 -0.044 0.583 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.191 -1.670 0.347 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.381 -2.415 -1.017 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.658 -4.608 1.092 1.00 0.00 H new ATOM 0 HE1 HIS A 187 2.063 -3.491 2.783 1.00 0.00 H new ATOM 0 HE2 HIS A 187 0.241 -5.330 2.640 1.00 0.00 H new ATOM 247 N THR A 188 1.130 -1.904 -1.555 1.00 0.00 N ATOM 248 CA THR A 188 2.434 -2.230 -2.105 1.00 0.00 C ATOM 249 C THR A 188 3.130 -0.966 -2.614 1.00 0.00 C ATOM 250 O THR A 188 4.343 -0.822 -2.474 1.00 0.00 O ATOM 251 CB THR A 188 2.237 -3.294 -3.188 1.00 0.00 C ATOM 252 OG1 THR A 188 1.188 -4.114 -2.682 1.00 0.00 O ATOM 253 CG2 THR A 188 3.432 -4.243 -3.301 1.00 0.00 C ATOM 0 H THR A 188 0.408 -2.604 -1.726 1.00 0.00 H new ATOM 0 HA THR A 188 3.094 -2.641 -1.341 1.00 0.00 H new ATOM 0 HB THR A 188 2.069 -2.807 -4.149 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.836 -4.677 -3.403 1.00 0.00 H new ATOM 0 HG21 THR A 188 3.241 -4.978 -4.083 1.00 0.00 H new ATOM 0 HG22 THR A 188 4.327 -3.673 -3.550 1.00 0.00 H new ATOM 0 HG23 THR A 188 3.581 -4.755 -2.351 1.00 0.00 H new ATOM 261 N VAL A 189 2.331 -0.083 -3.195 1.00 0.00 N ATOM 262 CA VAL A 189 2.855 1.164 -3.725 1.00 0.00 C ATOM 263 C VAL A 189 3.734 1.833 -2.668 1.00 0.00 C ATOM 264 O VAL A 189 4.904 2.119 -2.919 1.00 0.00 O ATOM 265 CB VAL A 189 1.704 2.056 -4.199 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.169 3.503 -4.376 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.088 1.515 -5.491 1.00 0.00 C ATOM 0 H VAL A 189 1.325 -0.207 -3.310 1.00 0.00 H new ATOM 0 HA VAL A 189 3.482 0.975 -4.596 1.00 0.00 H new ATOM 0 HB VAL A 189 0.932 2.045 -3.430 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.333 4.115 -4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.538 3.885 -3.424 1.00 0.00 H new ATOM 0 HG13 VAL A 189 2.968 3.540 -5.117 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.273 2.167 -5.806 1.00 0.00 H new ATOM 0 HG22 VAL A 189 1.849 1.482 -6.271 1.00 0.00 H new ATOM 0 HG23 VAL A 189 0.703 0.510 -5.318 1.00 0.00 H new ATOM 277 N THR A 190 3.137 2.065 -1.508 1.00 0.00 N ATOM 278 CA THR A 190 3.852 2.696 -0.412 1.00 0.00 C ATOM 279 C THR A 190 5.207 2.019 -0.197 1.00 0.00 C ATOM 280 O THR A 190 6.232 2.690 -0.099 1.00 0.00 O ATOM 281 CB THR A 190 2.951 2.656 0.825 1.00 0.00 C ATOM 282 OG1 THR A 190 3.405 3.747 1.621 1.00 0.00 O ATOM 283 CG2 THR A 190 3.208 1.426 1.697 1.00 0.00 C ATOM 0 H THR A 190 2.166 1.827 -1.304 1.00 0.00 H new ATOM 0 HA THR A 190 4.077 3.739 -0.636 1.00 0.00 H new ATOM 0 HB THR A 190 1.907 2.668 0.513 1.00 0.00 H new ATOM 0 HG1 THR A 190 4.349 3.614 1.850 1.00 0.00 H new ATOM 0 HG21 THR A 190 2.543 1.447 2.560 1.00 0.00 H new ATOM 0 HG22 THR A 190 3.021 0.523 1.116 1.00 0.00 H new ATOM 0 HG23 THR A 190 4.244 1.431 2.037 1.00 0.00 H new ATOM 291 N THR A 191 5.167 0.695 -0.133 1.00 0.00 N ATOM 292 CA THR A 191 6.378 -0.081 0.067 1.00 0.00 C ATOM 293 C THR A 191 6.751 -0.116 1.551 1.00 0.00 C ATOM 294 O THR A 191 6.982 -1.186 2.112 1.00 0.00 O ATOM 295 CB THR A 191 7.474 0.515 -0.820 1.00 0.00 C ATOM 296 OG1 THR A 191 6.793 0.871 -2.020 1.00 0.00 O ATOM 297 CG2 THR A 191 8.499 -0.529 -1.268 1.00 0.00 C ATOM 0 H THR A 191 4.314 0.141 -0.216 1.00 0.00 H new ATOM 0 HA THR A 191 6.233 -1.121 -0.224 1.00 0.00 H new ATOM 0 HB THR A 191 7.983 1.313 -0.280 1.00 0.00 H new ATOM 0 HG1 THR A 191 6.093 0.211 -2.207 1.00 0.00 H new ATOM 0 HG21 THR A 191 9.253 -0.053 -1.894 1.00 0.00 H new ATOM 0 HG22 THR A 191 8.978 -0.967 -0.393 1.00 0.00 H new ATOM 0 HG23 THR A 191 7.997 -1.311 -1.837 1.00 0.00 H new ATOM 305 N THR A 192 6.798 1.068 2.144 1.00 0.00 N ATOM 306 CA THR A 192 7.138 1.185 3.552 1.00 0.00 C ATOM 307 C THR A 192 7.398 2.649 3.917 1.00 0.00 C ATOM 308 O THR A 192 6.789 3.178 4.846 1.00 0.00 O ATOM 309 CB THR A 192 8.331 0.269 3.829 1.00 0.00 C ATOM 310 OG1 THR A 192 7.744 -0.908 4.377 1.00 0.00 O ATOM 311 CG2 THR A 192 9.226 0.796 4.953 1.00 0.00 C ATOM 0 H THR A 192 6.607 1.954 1.676 1.00 0.00 H new ATOM 0 HA THR A 192 6.311 0.865 4.186 1.00 0.00 H new ATOM 0 HB THR A 192 8.920 0.155 2.919 1.00 0.00 H new ATOM 0 HG1 THR A 192 7.499 -1.520 3.652 1.00 0.00 H new ATOM 0 HG21 THR A 192 10.057 0.108 5.109 1.00 0.00 H new ATOM 0 HG22 THR A 192 9.613 1.778 4.680 1.00 0.00 H new ATOM 0 HG23 THR A 192 8.646 0.878 5.872 1.00 0.00 H new ATOM 319 N THR A 193 8.303 3.260 3.168 1.00 0.00 N ATOM 320 CA THR A 193 8.651 4.651 3.400 1.00 0.00 C ATOM 321 C THR A 193 7.388 5.509 3.494 1.00 0.00 C ATOM 322 O THR A 193 7.220 6.272 4.444 1.00 0.00 O ATOM 323 CB THR A 193 9.604 5.093 2.287 1.00 0.00 C ATOM 324 OG1 THR A 193 10.295 6.208 2.844 1.00 0.00 O ATOM 325 CG2 THR A 193 8.865 5.677 1.082 1.00 0.00 C ATOM 0 H THR A 193 8.806 2.817 2.399 1.00 0.00 H new ATOM 0 HA THR A 193 9.163 4.776 4.354 1.00 0.00 H new ATOM 0 HB THR A 193 10.207 4.243 1.966 1.00 0.00 H new ATOM 0 HG1 THR A 193 10.935 6.556 2.189 1.00 0.00 H new ATOM 0 HG21 THR A 193 9.587 5.975 0.322 1.00 0.00 H new ATOM 0 HG22 THR A 193 8.192 4.926 0.669 1.00 0.00 H new ATOM 0 HG23 THR A 193 8.289 6.547 1.396 1.00 0.00 H new ATOM 333 N LYS A 194 6.531 5.355 2.495 1.00 0.00 N ATOM 334 CA LYS A 194 5.288 6.106 2.453 1.00 0.00 C ATOM 335 C LYS A 194 5.602 7.597 2.324 1.00 0.00 C ATOM 336 O LYS A 194 5.510 8.163 1.236 1.00 0.00 O ATOM 337 CB LYS A 194 4.414 5.763 3.662 1.00 0.00 C ATOM 338 CG LYS A 194 2.987 6.283 3.471 1.00 0.00 C ATOM 339 CD LYS A 194 1.964 5.285 4.017 1.00 0.00 C ATOM 340 CE LYS A 194 0.726 6.008 4.554 1.00 0.00 C ATOM 341 NZ LYS A 194 0.422 5.562 5.932 1.00 0.00 N ATOM 0 H LYS A 194 6.673 4.721 1.709 1.00 0.00 H new ATOM 0 HA LYS A 194 4.703 5.827 1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 194 4.395 4.683 3.807 1.00 0.00 H new ATOM 0 HB3 LYS A 194 4.846 6.198 4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 194 2.874 7.241 3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 194 2.799 6.460 2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 194 1.671 4.591 3.229 1.00 0.00 H new ATOM 0 HD3 LYS A 194 2.417 4.692 4.812 1.00 0.00 H new ATOM 0 HE2 LYS A 194 0.893 7.085 4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -0.127 5.811 3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -0.420 6.062 6.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 0.242 4.538 5.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 1.231 5.772 6.551 1.00 0.00 H new ATOM 355 N GLY A 195 5.965 8.193 3.451 1.00 0.00 N ATOM 356 CA GLY A 195 6.293 9.607 3.477 1.00 0.00 C ATOM 357 C GLY A 195 7.313 9.913 4.576 1.00 0.00 C ATOM 358 O GLY A 195 6.990 10.580 5.558 1.00 0.00 O ATOM 0 H GLY A 195 6.039 7.721 4.352 1.00 0.00 H new ATOM 0 HA2 GLY A 195 6.694 9.909 2.509 1.00 0.00 H new ATOM 0 HA3 GLY A 195 5.388 10.191 3.643 1.00 0.00 H new TER 362 GLY A 195