USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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 174 ASN : amide:sc= -2.12 K(o=-2.9,f=-4.8!) USER MOD Set 1.2: A 188 THR OG1 : rot 180:sc= -1.16 USER MOD Set 1.3: A 191 THR OG1 : rot 164:sc= 0.341 USER MOD Single : A 173 ASN : amide:sc= -0.0335 X(o=-0.033,f=-0.085) USER MOD Single : A 177 HIS : no HD1:sc= -10.2! C(o=-10!,f=-12!) USER MOD Single : A 178 ASN : amide:sc= -0.574 K(o=-0.57,f=-1.1) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -1 K(o=-1,f=-5.5!) 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= -0.37 X(o=-0.37,f=-0.0053) USER MOD Single : A 187 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-0.22) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 192 THR OG1 : rot 180:sc= -1.14 USER MOD Single : A 193 THR OG1 : rot 180:sc= 0.282 USER MOD Single : A 194 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00548) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 -0.478 -6.454 4.869 1.00 0.00 N ATOM 2 CA ASN A 173 0.646 -6.941 4.087 1.00 0.00 C ATOM 3 C ASN A 173 0.479 -6.497 2.633 1.00 0.00 C ATOM 4 O ASN A 173 -0.568 -5.975 2.254 1.00 0.00 O ATOM 5 CB ASN A 173 0.712 -8.470 4.109 1.00 0.00 C ATOM 6 CG ASN A 173 0.976 -8.986 5.525 1.00 0.00 C ATOM 7 OD1 ASN A 173 0.194 -8.790 6.441 1.00 0.00 O ATOM 8 ND2 ASN A 173 2.118 -9.655 5.653 1.00 0.00 N ATOM 0 HA ASN A 173 1.560 -6.534 4.520 1.00 0.00 H new ATOM 0 HB2 ASN A 173 -0.225 -8.884 3.736 1.00 0.00 H new ATOM 0 HB3 ASN A 173 1.501 -8.813 3.440 1.00 0.00 H new ATOM 0 HD21 ASN A 173 2.385 -10.040 6.559 1.00 0.00 H new ATOM 0 HD22 ASN A 173 2.727 -9.783 4.845 1.00 0.00 H new ATOM 15 N ASN A 174 1.530 -6.718 1.856 1.00 0.00 N ATOM 16 CA ASN A 174 1.513 -6.348 0.451 1.00 0.00 C ATOM 17 C ASN A 174 0.420 -7.139 -0.269 1.00 0.00 C ATOM 18 O ASN A 174 -0.477 -6.554 -0.875 1.00 0.00 O ATOM 19 CB ASN A 174 2.850 -6.671 -0.220 1.00 0.00 C ATOM 20 CG ASN A 174 3.670 -5.401 -0.453 1.00 0.00 C ATOM 21 OD1 ASN A 174 3.840 -4.572 0.425 1.00 0.00 O ATOM 22 ND2 ASN A 174 4.163 -5.294 -1.683 1.00 0.00 N ATOM 0 H ASN A 174 2.399 -7.149 2.173 1.00 0.00 H new ATOM 0 HA ASN A 174 1.327 -5.276 0.388 1.00 0.00 H new ATOM 0 HB2 ASN A 174 3.415 -7.363 0.404 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.671 -7.172 -1.171 1.00 0.00 H new ATOM 0 HD21 ASN A 174 4.722 -4.480 -1.939 1.00 0.00 H new ATOM 0 HD22 ASN A 174 3.982 -6.026 -2.370 1.00 0.00 H new ATOM 29 N PHE A 175 0.529 -8.456 -0.178 1.00 0.00 N ATOM 30 CA PHE A 175 -0.440 -9.333 -0.812 1.00 0.00 C ATOM 31 C PHE A 175 -1.846 -9.089 -0.259 1.00 0.00 C ATOM 32 O PHE A 175 -2.806 -8.976 -1.019 1.00 0.00 O ATOM 33 CB PHE A 175 -0.021 -10.769 -0.493 1.00 0.00 C ATOM 34 CG PHE A 175 -0.323 -11.770 -1.610 1.00 0.00 C ATOM 35 CD1 PHE A 175 -1.610 -12.099 -1.899 1.00 0.00 C ATOM 36 CD2 PHE A 175 0.697 -12.329 -2.315 1.00 0.00 C ATOM 37 CE1 PHE A 175 -1.891 -13.026 -2.936 1.00 0.00 C ATOM 38 CE2 PHE A 175 0.417 -13.259 -3.352 1.00 0.00 C ATOM 39 CZ PHE A 175 -0.871 -13.586 -3.641 1.00 0.00 C ATOM 0 H PHE A 175 1.274 -8.937 0.326 1.00 0.00 H new ATOM 0 HA PHE A 175 -0.464 -9.146 -1.886 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.049 -10.786 -0.284 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.529 -11.091 0.416 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -2.419 -11.654 -1.339 1.00 0.00 H new ATOM 0 HD2 PHE A 175 1.719 -12.066 -2.087 1.00 0.00 H new ATOM 0 HE1 PHE A 175 -2.914 -13.287 -3.165 1.00 0.00 H new ATOM 0 HE2 PHE A 175 1.226 -13.706 -3.910 1.00 0.00 H new ATOM 0 HZ PHE A 175 -1.084 -14.291 -4.431 1.00 0.00 H new ATOM 49 N VAL A 176 -1.922 -9.016 1.062 1.00 0.00 N ATOM 50 CA VAL A 176 -3.194 -8.788 1.727 1.00 0.00 C ATOM 51 C VAL A 176 -3.843 -7.525 1.156 1.00 0.00 C ATOM 52 O VAL A 176 -5.051 -7.331 1.286 1.00 0.00 O ATOM 53 CB VAL A 176 -2.989 -8.723 3.241 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.148 -7.991 3.920 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.804 -10.122 3.830 1.00 0.00 C ATOM 0 H VAL A 176 -1.124 -9.111 1.690 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.877 -9.617 1.541 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.077 -8.157 3.431 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.977 -7.959 4.996 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.213 -6.974 3.532 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -5.080 -8.518 3.716 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.660 -10.047 4.908 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -3.689 -10.724 3.623 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.931 -10.594 3.379 1.00 0.00 H new ATOM 65 N HIS A 177 -3.012 -6.699 0.537 1.00 0.00 N ATOM 66 CA HIS A 177 -3.490 -5.460 -0.053 1.00 0.00 C ATOM 67 C HIS A 177 -4.394 -5.776 -1.246 1.00 0.00 C ATOM 68 O HIS A 177 -5.070 -4.891 -1.768 1.00 0.00 O ATOM 69 CB HIS A 177 -2.320 -4.547 -0.421 1.00 0.00 C ATOM 70 CG HIS A 177 -1.995 -4.528 -1.896 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.815 -3.357 -2.609 1.00 0.00 N ATOM 72 CD2 HIS A 177 -1.819 -5.550 -2.783 1.00 0.00 C ATOM 73 CE1 HIS A 177 -1.544 -3.670 -3.868 1.00 0.00 C ATOM 74 NE2 HIS A 177 -1.548 -5.030 -3.974 1.00 0.00 N ATOM 0 H HIS A 177 -2.011 -6.863 0.431 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.087 -4.912 0.676 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.549 -3.532 -0.097 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.436 -4.866 0.131 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.888 -6.603 -2.555 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -1.353 -2.971 -4.669 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -1.372 -5.560 -4.828 1.00 0.00 H new ATOM 83 N ASN A 178 -4.376 -7.040 -1.644 1.00 0.00 N ATOM 84 CA ASN A 178 -5.186 -7.483 -2.766 1.00 0.00 C ATOM 85 C ASN A 178 -6.662 -7.457 -2.366 1.00 0.00 C ATOM 86 O ASN A 178 -7.542 -7.497 -3.225 1.00 0.00 O ATOM 87 CB ASN A 178 -4.831 -8.916 -3.170 1.00 0.00 C ATOM 88 CG ASN A 178 -5.943 -9.538 -4.015 1.00 0.00 C ATOM 89 OD1 ASN A 178 -6.390 -8.983 -5.005 1.00 0.00 O ATOM 90 ND2 ASN A 178 -6.363 -10.720 -3.573 1.00 0.00 N ATOM 0 H ASN A 178 -3.813 -7.771 -1.209 1.00 0.00 H new ATOM 0 HA ASN A 178 -4.995 -6.814 -3.605 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -3.897 -8.918 -3.732 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -4.667 -9.519 -2.277 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -7.102 -11.217 -4.070 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -5.946 -11.129 -2.737 1.00 0.00 H new ATOM 97 N CYS A 179 -6.888 -7.388 -1.062 1.00 0.00 N ATOM 98 CA CYS A 179 -8.243 -7.356 -0.539 1.00 0.00 C ATOM 99 C CYS A 179 -8.316 -6.269 0.536 1.00 0.00 C ATOM 100 O CYS A 179 -9.322 -6.149 1.235 1.00 0.00 O ATOM 101 CB CYS A 179 -8.674 -8.721 0.001 1.00 0.00 C ATOM 102 SG CYS A 179 -10.445 -9.007 -0.360 1.00 0.00 S ATOM 0 H CYS A 179 -6.156 -7.353 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.940 -7.120 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.071 -9.507 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -8.502 -8.767 1.076 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.800 -10.170 0.101 1.00 0.00 H new ATOM 108 N VAL A 180 -7.239 -5.503 0.633 1.00 0.00 N ATOM 109 CA VAL A 180 -7.170 -4.430 1.610 1.00 0.00 C ATOM 110 C VAL A 180 -6.882 -3.110 0.891 1.00 0.00 C ATOM 111 O VAL A 180 -7.510 -2.092 1.182 1.00 0.00 O ATOM 112 CB VAL A 180 -6.130 -4.765 2.682 1.00 0.00 C ATOM 113 CG1 VAL A 180 -5.516 -3.492 3.267 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.739 -5.636 3.782 1.00 0.00 C ATOM 0 H VAL A 180 -6.407 -5.604 0.051 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.125 -4.319 2.124 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.331 -5.334 2.208 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -4.781 -3.758 4.026 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -5.029 -2.925 2.473 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -6.300 -2.884 3.719 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.980 -5.860 4.531 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.566 -5.104 4.252 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.106 -6.566 3.348 1.00 0.00 H new ATOM 124 N ASN A 181 -5.936 -3.171 -0.034 1.00 0.00 N ATOM 125 CA ASN A 181 -5.558 -1.992 -0.797 1.00 0.00 C ATOM 126 C ASN A 181 -6.805 -1.393 -1.450 1.00 0.00 C ATOM 127 O ASN A 181 -6.803 -0.228 -1.846 1.00 0.00 O ATOM 128 CB ASN A 181 -4.567 -2.348 -1.906 1.00 0.00 C ATOM 129 CG ASN A 181 -3.811 -1.107 -2.385 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.431 -0.244 -1.612 1.00 0.00 O ATOM 131 ND2 ASN A 181 -3.616 -1.068 -3.699 1.00 0.00 N ATOM 0 H ASN A 181 -5.420 -4.018 -0.273 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.093 -1.282 -0.113 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.858 -3.091 -1.541 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -5.099 -2.800 -2.743 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -3.121 -0.281 -4.118 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.961 -1.825 -4.289 1.00 0.00 H new ATOM 138 N ILE A 182 -7.839 -2.216 -1.543 1.00 0.00 N ATOM 139 CA ILE A 182 -9.089 -1.780 -2.142 1.00 0.00 C ATOM 140 C ILE A 182 -9.807 -0.830 -1.182 1.00 0.00 C ATOM 141 O ILE A 182 -10.700 -0.089 -1.589 1.00 0.00 O ATOM 142 CB ILE A 182 -9.933 -2.989 -2.557 1.00 0.00 C ATOM 143 CG1 ILE A 182 -9.329 -3.687 -3.777 1.00 0.00 C ATOM 144 CG2 ILE A 182 -11.391 -2.585 -2.790 1.00 0.00 C ATOM 145 CD1 ILE A 182 -8.020 -4.391 -3.413 1.00 0.00 C ATOM 0 H ILE A 182 -7.837 -3.181 -1.214 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.898 -1.222 -3.059 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.925 -3.709 -1.739 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -10.039 -4.413 -4.174 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -9.146 -2.957 -4.565 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.969 -3.461 -3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.804 -2.169 -1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.439 -1.837 -3.581 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -7.611 -4.879 -4.298 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.304 -3.658 -3.040 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.211 -5.138 -2.642 1.00 0.00 H new ATOM 157 N THR A 183 -9.389 -0.882 0.074 1.00 0.00 N ATOM 158 CA THR A 183 -9.981 -0.035 1.096 1.00 0.00 C ATOM 159 C THR A 183 -8.943 0.951 1.637 1.00 0.00 C ATOM 160 O THR A 183 -9.299 1.980 2.211 1.00 0.00 O ATOM 161 CB THR A 183 -10.579 -0.940 2.173 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.799 -1.403 1.601 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.021 -0.162 3.414 1.00 0.00 C ATOM 0 H THR A 183 -8.647 -1.498 0.407 1.00 0.00 H new ATOM 0 HA THR A 183 -10.783 0.578 0.686 1.00 0.00 H new ATOM 0 HB THR A 183 -9.846 -1.694 2.460 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.252 -1.999 2.234 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.438 -0.853 4.147 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.162 0.351 3.847 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.778 0.570 3.134 1.00 0.00 H new ATOM 171 N ILE A 184 -7.681 0.602 1.436 1.00 0.00 N ATOM 172 CA ILE A 184 -6.589 1.443 1.897 1.00 0.00 C ATOM 173 C ILE A 184 -6.049 2.259 0.722 1.00 0.00 C ATOM 174 O ILE A 184 -5.699 3.428 0.881 1.00 0.00 O ATOM 175 CB ILE A 184 -5.525 0.601 2.602 1.00 0.00 C ATOM 176 CG1 ILE A 184 -5.981 0.206 4.009 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.176 1.323 2.619 1.00 0.00 C ATOM 178 CD1 ILE A 184 -7.354 -0.469 3.971 1.00 0.00 C ATOM 0 H ILE A 184 -7.390 -0.252 0.960 1.00 0.00 H new ATOM 0 HA ILE A 184 -6.944 2.154 2.643 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.390 -0.321 2.036 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -5.252 -0.470 4.455 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -6.024 1.092 4.643 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.437 0.702 3.126 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.851 1.511 1.596 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.277 2.271 3.147 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -7.655 -0.740 4.983 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -8.086 0.218 3.547 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -7.301 -1.367 3.356 1.00 0.00 H new ATOM 190 N LYS A 185 -5.996 1.611 -0.433 1.00 0.00 N ATOM 191 CA LYS A 185 -5.503 2.262 -1.636 1.00 0.00 C ATOM 192 C LYS A 185 -4.158 2.925 -1.336 1.00 0.00 C ATOM 193 O LYS A 185 -3.914 4.058 -1.748 1.00 0.00 O ATOM 194 CB LYS A 185 -6.553 3.226 -2.191 1.00 0.00 C ATOM 195 CG LYS A 185 -6.384 3.410 -3.701 1.00 0.00 C ATOM 196 CD LYS A 185 -7.697 3.128 -4.437 1.00 0.00 C ATOM 197 CE LYS A 185 -7.622 1.806 -5.203 1.00 0.00 C ATOM 198 NZ LYS A 185 -8.980 1.263 -5.432 1.00 0.00 N ATOM 0 H LYS A 185 -6.286 0.642 -0.561 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.329 1.528 -2.423 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.551 2.845 -1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -6.466 4.191 -1.691 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.055 4.427 -3.913 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -5.606 2.741 -4.068 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -8.519 3.092 -3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -7.912 3.942 -5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -7.119 1.960 -6.158 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.026 1.087 -4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -8.912 0.366 -5.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -9.447 1.098 -4.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -9.537 1.944 -5.987 1.00 0.00 H new ATOM 212 N GLN A 186 -3.317 2.189 -0.621 1.00 0.00 N ATOM 213 CA GLN A 186 -2.003 2.692 -0.262 1.00 0.00 C ATOM 214 C GLN A 186 -1.041 1.529 -0.009 1.00 0.00 C ATOM 215 O GLN A 186 0.101 1.552 -0.467 1.00 0.00 O ATOM 216 CB GLN A 186 -2.081 3.612 0.957 1.00 0.00 C ATOM 217 CG GLN A 186 -2.117 5.082 0.533 1.00 0.00 C ATOM 218 CD GLN A 186 -2.331 5.997 1.741 1.00 0.00 C ATOM 219 OE1 GLN A 186 -1.580 6.927 1.990 1.00 0.00 O ATOM 220 NE2 GLN A 186 -3.394 5.683 2.476 1.00 0.00 N ATOM 0 H GLN A 186 -3.521 1.249 -0.282 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.621 3.281 -1.096 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.972 3.376 1.539 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.222 3.437 1.604 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.183 5.343 0.035 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.918 5.236 -0.190 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -3.981 4.892 2.212 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -3.622 6.233 3.304 1.00 0.00 H new ATOM 229 N HIS A 187 -1.538 0.540 0.718 1.00 0.00 N ATOM 230 CA HIS A 187 -0.737 -0.630 1.036 1.00 0.00 C ATOM 231 C HIS A 187 0.117 -1.013 -0.174 1.00 0.00 C ATOM 232 O HIS A 187 -0.218 -0.672 -1.308 1.00 0.00 O ATOM 233 CB HIS A 187 -1.622 -1.778 1.524 1.00 0.00 C ATOM 234 CG HIS A 187 -1.735 -1.871 3.027 1.00 0.00 C ATOM 235 ND1 HIS A 187 -0.640 -2.057 3.852 1.00 0.00 N ATOM 236 CD2 HIS A 187 -2.825 -1.799 3.845 1.00 0.00 C ATOM 237 CE1 HIS A 187 -1.062 -2.096 5.107 1.00 0.00 C ATOM 238 NE2 HIS A 187 -2.417 -1.936 5.101 1.00 0.00 N ATOM 0 H HIS A 187 -2.485 0.524 1.096 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.058 -0.397 1.856 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.620 -1.659 1.102 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.224 -2.718 1.141 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -3.846 -1.655 3.525 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -0.442 -2.231 5.981 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -3.017 -1.924 5.925 1.00 0.00 H new ATOM 247 N THR A 188 1.204 -1.717 0.107 1.00 0.00 N ATOM 248 CA THR A 188 2.108 -2.149 -0.944 1.00 0.00 C ATOM 249 C THR A 188 2.971 -0.979 -1.422 1.00 0.00 C ATOM 250 O THR A 188 4.196 -1.079 -1.453 1.00 0.00 O ATOM 251 CB THR A 188 1.271 -2.781 -2.058 1.00 0.00 C ATOM 252 OG1 THR A 188 1.962 -3.987 -2.373 1.00 0.00 O ATOM 253 CG2 THR A 188 1.320 -1.974 -3.357 1.00 0.00 C ATOM 0 H THR A 188 1.479 -1.999 1.048 1.00 0.00 H new ATOM 0 HA THR A 188 2.809 -2.900 -0.578 1.00 0.00 H new ATOM 0 HB THR A 188 0.237 -2.873 -1.726 1.00 0.00 H new ATOM 0 HG1 THR A 188 1.485 -4.460 -3.086 1.00 0.00 H new ATOM 0 HG21 THR A 188 0.710 -2.466 -4.114 1.00 0.00 H new ATOM 0 HG22 THR A 188 0.935 -0.970 -3.177 1.00 0.00 H new ATOM 0 HG23 THR A 188 2.350 -1.910 -3.707 1.00 0.00 H new ATOM 261 N VAL A 189 2.296 0.103 -1.781 1.00 0.00 N ATOM 262 CA VAL A 189 2.985 1.291 -2.255 1.00 0.00 C ATOM 263 C VAL A 189 3.777 1.911 -1.102 1.00 0.00 C ATOM 264 O VAL A 189 4.849 2.475 -1.313 1.00 0.00 O ATOM 265 CB VAL A 189 1.982 2.263 -2.881 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.648 3.600 -3.213 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.330 1.652 -4.123 1.00 0.00 C ATOM 0 H VAL A 189 1.279 0.182 -1.753 1.00 0.00 H new ATOM 0 HA VAL A 189 3.698 1.032 -3.037 1.00 0.00 H new ATOM 0 HB VAL A 189 1.197 2.453 -2.149 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.913 4.272 -3.657 1.00 0.00 H new ATOM 0 HG12 VAL A 189 3.044 4.046 -2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.462 3.436 -3.919 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.622 2.363 -4.549 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.098 1.420 -4.860 1.00 0.00 H new ATOM 0 HG23 VAL A 189 0.805 0.738 -3.846 1.00 0.00 H new ATOM 277 N THR A 190 3.218 1.784 0.093 1.00 0.00 N ATOM 278 CA THR A 190 3.859 2.325 1.280 1.00 0.00 C ATOM 279 C THR A 190 5.098 1.502 1.638 1.00 0.00 C ATOM 280 O THR A 190 6.144 2.060 1.965 1.00 0.00 O ATOM 281 CB THR A 190 2.817 2.373 2.399 1.00 0.00 C ATOM 282 OG1 THR A 190 3.377 3.268 3.357 1.00 0.00 O ATOM 283 CG2 THR A 190 2.703 1.045 3.151 1.00 0.00 C ATOM 0 H THR A 190 2.329 1.315 0.265 1.00 0.00 H new ATOM 0 HA THR A 190 4.219 3.339 1.108 1.00 0.00 H new ATOM 0 HB THR A 190 1.846 2.637 1.979 1.00 0.00 H new ATOM 0 HG1 THR A 190 2.765 3.359 4.117 1.00 0.00 H new ATOM 0 HG21 THR A 190 1.950 1.134 3.934 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.413 0.257 2.456 1.00 0.00 H new ATOM 0 HG23 THR A 190 3.665 0.797 3.599 1.00 0.00 H new ATOM 291 N THR A 191 4.939 0.189 1.564 1.00 0.00 N ATOM 292 CA THR A 191 6.031 -0.716 1.877 1.00 0.00 C ATOM 293 C THR A 191 7.322 -0.248 1.202 1.00 0.00 C ATOM 294 O THR A 191 8.396 -0.309 1.797 1.00 0.00 O ATOM 295 CB THR A 191 5.609 -2.128 1.465 1.00 0.00 C ATOM 296 OG1 THR A 191 4.510 -2.425 2.323 1.00 0.00 O ATOM 297 CG2 THR A 191 6.658 -3.182 1.826 1.00 0.00 C ATOM 0 H THR A 191 4.070 -0.270 1.292 1.00 0.00 H new ATOM 0 HA THR A 191 6.243 -0.723 2.946 1.00 0.00 H new ATOM 0 HB THR A 191 5.424 -2.153 0.391 1.00 0.00 H new ATOM 0 HG1 THR A 191 4.012 -3.189 1.964 1.00 0.00 H new ATOM 0 HG21 THR A 191 6.309 -4.166 1.512 1.00 0.00 H new ATOM 0 HG22 THR A 191 7.595 -2.951 1.320 1.00 0.00 H new ATOM 0 HG23 THR A 191 6.818 -3.181 2.904 1.00 0.00 H new ATOM 305 N THR A 192 7.173 0.211 -0.033 1.00 0.00 N ATOM 306 CA THR A 192 8.313 0.691 -0.795 1.00 0.00 C ATOM 307 C THR A 192 8.715 2.092 -0.331 1.00 0.00 C ATOM 308 O THR A 192 9.734 2.261 0.336 1.00 0.00 O ATOM 309 CB THR A 192 7.951 0.623 -2.280 1.00 0.00 C ATOM 310 OG1 THR A 192 6.716 1.328 -2.368 1.00 0.00 O ATOM 311 CG2 THR A 192 7.604 -0.797 -2.734 1.00 0.00 C ATOM 0 H THR A 192 6.280 0.260 -0.524 1.00 0.00 H new ATOM 0 HA THR A 192 9.190 0.065 -0.630 1.00 0.00 H new ATOM 0 HB THR A 192 8.783 1.000 -2.875 1.00 0.00 H new ATOM 0 HG1 THR A 192 6.408 1.334 -3.298 1.00 0.00 H new ATOM 0 HG21 THR A 192 7.355 -0.789 -3.795 1.00 0.00 H new ATOM 0 HG22 THR A 192 8.459 -1.452 -2.567 1.00 0.00 H new ATOM 0 HG23 THR A 192 6.750 -1.163 -2.164 1.00 0.00 H new ATOM 319 N THR A 193 7.891 3.062 -0.703 1.00 0.00 N ATOM 320 CA THR A 193 8.147 4.443 -0.333 1.00 0.00 C ATOM 321 C THR A 193 8.041 4.618 1.183 1.00 0.00 C ATOM 322 O THR A 193 8.223 3.662 1.936 1.00 0.00 O ATOM 323 CB THR A 193 7.178 5.331 -1.116 1.00 0.00 C ATOM 324 OG1 THR A 193 7.610 6.657 -0.828 1.00 0.00 O ATOM 325 CG2 THR A 193 5.753 5.273 -0.561 1.00 0.00 C ATOM 0 H THR A 193 7.046 2.918 -1.256 1.00 0.00 H new ATOM 0 HA THR A 193 9.163 4.739 -0.593 1.00 0.00 H new ATOM 0 HB THR A 193 7.173 5.027 -2.163 1.00 0.00 H new ATOM 0 HG1 THR A 193 7.036 7.297 -1.298 1.00 0.00 H new ATOM 0 HG21 THR A 193 5.106 5.921 -1.152 1.00 0.00 H new ATOM 0 HG22 THR A 193 5.384 4.248 -0.611 1.00 0.00 H new ATOM 0 HG23 THR A 193 5.753 5.609 0.476 1.00 0.00 H new ATOM 333 N LYS A 194 7.747 5.845 1.586 1.00 0.00 N ATOM 334 CA LYS A 194 7.615 6.157 2.999 1.00 0.00 C ATOM 335 C LYS A 194 7.694 7.674 3.191 1.00 0.00 C ATOM 336 O LYS A 194 8.718 8.288 2.896 1.00 0.00 O ATOM 337 CB LYS A 194 8.646 5.379 3.819 1.00 0.00 C ATOM 338 CG LYS A 194 8.959 6.099 5.132 1.00 0.00 C ATOM 339 CD LYS A 194 10.264 6.891 5.026 1.00 0.00 C ATOM 340 CE LYS A 194 10.921 7.052 6.398 1.00 0.00 C ATOM 341 NZ LYS A 194 11.634 5.813 6.780 1.00 0.00 N ATOM 0 H LYS A 194 7.596 6.635 0.959 1.00 0.00 H new ATOM 0 HA LYS A 194 6.641 5.838 3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 194 8.268 4.379 4.030 1.00 0.00 H new ATOM 0 HB3 LYS A 194 9.561 5.258 3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 194 8.140 6.773 5.386 1.00 0.00 H new ATOM 0 HG3 LYS A 194 9.035 5.372 5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 194 10.949 6.381 4.349 1.00 0.00 H new ATOM 0 HD3 LYS A 194 10.064 7.873 4.597 1.00 0.00 H new ATOM 0 HE2 LYS A 194 11.619 7.889 6.377 1.00 0.00 H new ATOM 0 HE3 LYS A 194 10.163 7.288 7.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 11.704 5.758 7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 11.111 4.988 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 12.589 5.821 6.368 1.00 0.00 H new ATOM 355 N GLY A 195 6.600 8.234 3.686 1.00 0.00 N ATOM 356 CA GLY A 195 6.532 9.665 3.922 1.00 0.00 C ATOM 357 C GLY A 195 5.165 10.066 4.478 1.00 0.00 C ATOM 358 O GLY A 195 4.375 9.208 4.868 1.00 0.00 O ATOM 0 H GLY A 195 5.753 7.721 3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 195 7.314 9.959 4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 195 6.721 10.200 2.991 1.00 0.00 H new TER 362 GLY A 195