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 Set 1.1: A 187 HIS : no HD1:sc= -1.95 X(o=-2,f=-1.8) USER MOD Set 1.2: A 191 THR OG1 : rot 180:sc= 0 USER MOD Single : A 173 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 174 ASN : amide:sc= -0.144 K(o=-0.14,f=-1.4) USER MOD Single : A 177 HIS : no HD1:sc= -0.0925 X(o=-0.092,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0104 X(o=-0.01,f=-0.12) 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= -0.306 X(o=-0.31,f=-0.4) USER MOD Single : A 188 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 192 THR OG1 : rot 101:sc= 0.852 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 16.519 -2.138 0.855 1.00 0.00 N ATOM 2 CA ASN A 173 15.946 -2.444 2.155 1.00 0.00 C ATOM 3 C ASN A 173 15.037 -1.293 2.591 1.00 0.00 C ATOM 4 O ASN A 173 13.862 -1.503 2.886 1.00 0.00 O ATOM 5 CB ASN A 173 17.038 -2.610 3.213 1.00 0.00 C ATOM 6 CG ASN A 173 16.967 -3.994 3.861 1.00 0.00 C ATOM 7 OD1 ASN A 173 17.613 -4.940 3.441 1.00 0.00 O ATOM 8 ND2 ASN A 173 16.147 -4.061 4.907 1.00 0.00 N ATOM 0 HA ASN A 173 15.386 -3.375 2.066 1.00 0.00 H new ATOM 0 HB2 ASN A 173 18.017 -2.468 2.756 1.00 0.00 H new ATOM 0 HB3 ASN A 173 16.929 -1.841 3.977 1.00 0.00 H new ATOM 0 HD21 ASN A 173 16.030 -4.942 5.408 1.00 0.00 H new ATOM 0 HD22 ASN A 173 15.635 -3.232 5.208 1.00 0.00 H new ATOM 15 N ASN A 174 15.616 -0.102 2.618 1.00 0.00 N ATOM 16 CA ASN A 174 14.873 1.083 3.012 1.00 0.00 C ATOM 17 C ASN A 174 13.859 1.431 1.921 1.00 0.00 C ATOM 18 O ASN A 174 12.663 1.540 2.192 1.00 0.00 O ATOM 19 CB ASN A 174 15.805 2.283 3.191 1.00 0.00 C ATOM 20 CG ASN A 174 15.005 3.571 3.406 1.00 0.00 C ATOM 21 OD1 ASN A 174 13.863 3.558 3.835 1.00 0.00 O ATOM 22 ND2 ASN A 174 15.668 4.678 3.085 1.00 0.00 N ATOM 0 H ASN A 174 16.592 0.068 2.373 1.00 0.00 H new ATOM 0 HA ASN A 174 14.374 0.869 3.957 1.00 0.00 H new ATOM 0 HB2 ASN A 174 16.463 2.113 4.043 1.00 0.00 H new ATOM 0 HB3 ASN A 174 16.441 2.388 2.312 1.00 0.00 H new ATOM 0 HD21 ASN A 174 15.222 5.589 3.193 1.00 0.00 H new ATOM 0 HD22 ASN A 174 16.623 4.616 2.731 1.00 0.00 H new ATOM 29 N PHE A 175 14.372 1.595 0.710 1.00 0.00 N ATOM 30 CA PHE A 175 13.526 1.929 -0.423 1.00 0.00 C ATOM 31 C PHE A 175 12.383 0.923 -0.568 1.00 0.00 C ATOM 32 O PHE A 175 11.272 1.290 -0.949 1.00 0.00 O ATOM 33 CB PHE A 175 14.406 1.866 -1.672 1.00 0.00 C ATOM 34 CG PHE A 175 15.210 0.570 -1.802 1.00 0.00 C ATOM 35 CD1 PHE A 175 14.674 -0.501 -2.446 1.00 0.00 C ATOM 36 CD2 PHE A 175 16.462 0.491 -1.276 1.00 0.00 C ATOM 37 CE1 PHE A 175 15.420 -1.703 -2.567 1.00 0.00 C ATOM 38 CE2 PHE A 175 17.208 -0.711 -1.396 1.00 0.00 C ATOM 39 CZ PHE A 175 16.671 -1.783 -2.039 1.00 0.00 C ATOM 0 H PHE A 175 15.363 1.503 0.489 1.00 0.00 H new ATOM 0 HA PHE A 175 13.089 2.918 -0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 175 13.776 1.981 -2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.096 2.710 -1.661 1.00 0.00 H new ATOM 0 HD1 PHE A 175 13.681 -0.437 -2.865 1.00 0.00 H new ATOM 0 HD2 PHE A 175 16.889 1.343 -0.767 1.00 0.00 H new ATOM 0 HE1 PHE A 175 14.994 -2.554 -3.078 1.00 0.00 H new ATOM 0 HE2 PHE A 175 18.201 -0.774 -0.977 1.00 0.00 H new ATOM 0 HZ PHE A 175 17.238 -2.698 -2.130 1.00 0.00 H new ATOM 49 N VAL A 176 12.693 -0.328 -0.256 1.00 0.00 N ATOM 50 CA VAL A 176 11.706 -1.390 -0.347 1.00 0.00 C ATOM 51 C VAL A 176 10.668 -1.212 0.764 1.00 0.00 C ATOM 52 O VAL A 176 9.472 -1.119 0.492 1.00 0.00 O ATOM 53 CB VAL A 176 12.398 -2.753 -0.306 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.475 -3.819 0.288 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.886 -3.162 -1.696 1.00 0.00 C ATOM 0 H VAL A 176 13.615 -0.629 0.060 1.00 0.00 H new ATOM 0 HA VAL A 176 11.176 -1.339 -1.298 1.00 0.00 H new ATOM 0 HB VAL A 176 13.270 -2.667 0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.992 -4.779 0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.199 -3.537 1.304 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.575 -3.902 -0.322 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.374 -4.135 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.037 -3.222 -2.377 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.595 -2.421 -2.065 1.00 0.00 H new ATOM 65 N HIS A 177 11.164 -1.169 1.991 1.00 0.00 N ATOM 66 CA HIS A 177 10.296 -1.003 3.144 1.00 0.00 C ATOM 67 C HIS A 177 9.319 0.146 2.891 1.00 0.00 C ATOM 68 O HIS A 177 8.175 0.106 3.340 1.00 0.00 O ATOM 69 CB HIS A 177 11.117 -0.814 4.421 1.00 0.00 C ATOM 70 CG HIS A 177 10.339 -1.052 5.693 1.00 0.00 C ATOM 71 ND1 HIS A 177 10.456 -0.239 6.807 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.431 -2.018 6.015 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.651 -0.705 7.751 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.018 -1.808 7.258 1.00 0.00 N ATOM 0 H HIS A 177 12.157 -1.246 2.212 1.00 0.00 H new ATOM 0 HA HIS A 177 9.707 -1.908 3.292 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.969 -1.493 4.396 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.517 0.200 4.436 1.00 0.00 H new ATOM 0 HD2 HIS A 177 9.104 -2.818 5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 177 9.519 -0.285 8.737 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.339 -2.378 7.762 1.00 0.00 H new ATOM 83 N ASP A 178 9.807 1.147 2.172 1.00 0.00 N ATOM 84 CA ASP A 178 8.993 2.307 1.853 1.00 0.00 C ATOM 85 C ASP A 178 8.052 1.963 0.696 1.00 0.00 C ATOM 86 O ASP A 178 6.933 2.468 0.629 1.00 0.00 O ATOM 87 CB ASP A 178 9.863 3.489 1.419 1.00 0.00 C ATOM 88 CG ASP A 178 9.291 4.868 1.751 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.337 4.909 2.557 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.821 5.853 1.191 1.00 0.00 O ATOM 0 H ASP A 178 10.757 1.178 1.801 1.00 0.00 H new ATOM 0 HA ASP A 178 8.433 2.581 2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.841 3.394 1.892 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.022 3.428 0.342 1.00 0.00 H new ATOM 95 N CYS A 179 8.543 1.104 -0.187 1.00 0.00 N ATOM 96 CA CYS A 179 7.760 0.686 -1.338 1.00 0.00 C ATOM 97 C CYS A 179 6.544 -0.093 -0.834 1.00 0.00 C ATOM 98 O CYS A 179 5.432 0.098 -1.324 1.00 0.00 O ATOM 99 CB CYS A 179 8.596 -0.133 -2.322 1.00 0.00 C ATOM 100 SG CYS A 179 8.338 0.481 -4.026 1.00 0.00 S ATOM 0 H CYS A 179 9.472 0.687 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 179 7.424 1.563 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.652 -0.066 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.318 -1.185 -2.260 1.00 0.00 H new ATOM 0 HG CYS A 179 9.055 -0.220 -4.853 1.00 0.00 H new ATOM 106 N VAL A 180 6.797 -0.958 0.138 1.00 0.00 N ATOM 107 CA VAL A 180 5.737 -1.768 0.713 1.00 0.00 C ATOM 108 C VAL A 180 4.537 -0.875 1.037 1.00 0.00 C ATOM 109 O VAL A 180 3.524 -0.911 0.339 1.00 0.00 O ATOM 110 CB VAL A 180 6.262 -2.529 1.932 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.201 -2.601 3.032 1.00 0.00 C ATOM 112 CG2 VAL A 180 6.743 -3.928 1.541 1.00 0.00 C ATOM 0 H VAL A 180 7.721 -1.115 0.541 1.00 0.00 H new ATOM 0 HA VAL A 180 5.400 -2.519 -0.002 1.00 0.00 H new ATOM 0 HB VAL A 180 7.117 -1.980 2.327 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.600 -3.147 3.887 1.00 0.00 H new ATOM 0 HG12 VAL A 180 4.928 -1.592 3.341 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.318 -3.115 2.653 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.111 -4.447 2.426 1.00 0.00 H new ATOM 0 HG22 VAL A 180 5.915 -4.490 1.109 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.546 -3.845 0.809 1.00 0.00 H new ATOM 122 N ASN A 181 4.690 -0.093 2.096 1.00 0.00 N ATOM 123 CA ASN A 181 3.632 0.807 2.521 1.00 0.00 C ATOM 124 C ASN A 181 3.144 1.616 1.318 1.00 0.00 C ATOM 125 O ASN A 181 1.940 1.747 1.101 1.00 0.00 O ATOM 126 CB ASN A 181 4.137 1.790 3.579 1.00 0.00 C ATOM 127 CG ASN A 181 3.034 2.132 4.581 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.915 2.462 4.224 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.410 2.036 5.854 1.00 0.00 N ATOM 0 H ASN A 181 5.531 -0.064 2.672 1.00 0.00 H new ATOM 0 HA ASN A 181 2.827 0.206 2.943 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.989 1.358 4.104 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.489 2.701 3.095 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.745 2.244 6.599 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.363 1.754 6.084 1.00 0.00 H new ATOM 136 N ILE A 182 4.103 2.139 0.569 1.00 0.00 N ATOM 137 CA ILE A 182 3.786 2.932 -0.608 1.00 0.00 C ATOM 138 C ILE A 182 2.823 2.148 -1.501 1.00 0.00 C ATOM 139 O ILE A 182 2.004 2.738 -2.205 1.00 0.00 O ATOM 140 CB ILE A 182 5.067 3.371 -1.320 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.775 4.481 -0.539 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.778 3.780 -2.764 1.00 0.00 C ATOM 143 CD1 ILE A 182 7.248 4.577 -0.941 1.00 0.00 C ATOM 0 H ILE A 182 5.100 2.030 0.754 1.00 0.00 H new ATOM 0 HA ILE A 182 3.278 3.853 -0.322 1.00 0.00 H new ATOM 0 HB ILE A 182 5.747 2.520 -1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.280 5.434 -0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.698 4.285 0.530 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.705 4.088 -3.248 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.351 2.934 -3.303 1.00 0.00 H new ATOM 0 HG23 ILE A 182 4.072 4.610 -2.773 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.729 5.373 -0.372 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.745 3.630 -0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 182 7.321 4.797 -2.006 1.00 0.00 H new ATOM 155 N THR A 183 2.953 0.831 -1.445 1.00 0.00 N ATOM 156 CA THR A 183 2.104 -0.039 -2.240 1.00 0.00 C ATOM 157 C THR A 183 0.796 -0.330 -1.501 1.00 0.00 C ATOM 158 O THR A 183 -0.268 -0.391 -2.115 1.00 0.00 O ATOM 159 CB THR A 183 2.904 -1.299 -2.578 1.00 0.00 C ATOM 160 OG1 THR A 183 2.587 -1.555 -3.944 1.00 0.00 O ATOM 161 CG2 THR A 183 2.389 -2.535 -1.839 1.00 0.00 C ATOM 0 H THR A 183 3.634 0.345 -0.861 1.00 0.00 H new ATOM 0 HA THR A 183 1.812 0.440 -3.175 1.00 0.00 H new ATOM 0 HB THR A 183 3.954 -1.140 -2.331 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.065 -2.355 -4.246 1.00 0.00 H new ATOM 0 HG21 THR A 183 2.991 -3.401 -2.114 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.459 -2.371 -0.764 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.349 -2.715 -2.112 1.00 0.00 H new ATOM 169 N ILE A 184 0.919 -0.503 -0.193 1.00 0.00 N ATOM 170 CA ILE A 184 -0.241 -0.786 0.636 1.00 0.00 C ATOM 171 C ILE A 184 -1.079 0.485 0.784 1.00 0.00 C ATOM 172 O ILE A 184 -2.229 0.427 1.217 1.00 0.00 O ATOM 173 CB ILE A 184 0.193 -1.396 1.971 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.813 -2.448 2.444 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.421 -0.309 3.023 1.00 0.00 C ATOM 176 CD1 ILE A 184 -0.164 -3.422 3.429 1.00 0.00 C ATOM 0 H ILE A 184 1.803 -0.453 0.313 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.877 -1.533 0.161 1.00 0.00 H new ATOM 0 HB ILE A 184 1.146 -1.904 1.821 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.662 -1.957 2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.201 -2.997 1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.728 -0.770 3.962 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.201 0.371 2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.504 0.247 3.178 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.900 -4.159 3.750 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.670 -3.929 2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.201 -2.873 4.297 1.00 0.00 H new ATOM 188 N LYS A 185 -0.471 1.603 0.416 1.00 0.00 N ATOM 189 CA LYS A 185 -1.147 2.887 0.503 1.00 0.00 C ATOM 190 C LYS A 185 -2.619 2.709 0.123 1.00 0.00 C ATOM 191 O LYS A 185 -3.506 2.914 0.949 1.00 0.00 O ATOM 192 CB LYS A 185 -0.417 3.935 -0.338 1.00 0.00 C ATOM 193 CG LYS A 185 -0.782 5.351 0.111 1.00 0.00 C ATOM 194 CD LYS A 185 0.472 6.204 0.311 1.00 0.00 C ATOM 195 CE LYS A 185 0.359 7.531 -0.441 1.00 0.00 C ATOM 196 NZ LYS A 185 0.806 8.652 0.415 1.00 0.00 N ATOM 0 H LYS A 185 0.483 1.647 0.057 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.124 3.262 1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.660 3.789 -0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.674 3.806 -1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.428 5.817 -0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.348 5.307 1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.620 6.396 1.374 1.00 0.00 H new ATOM 0 HD3 LYS A 185 1.348 5.657 -0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 185 0.963 7.495 -1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.673 7.693 -0.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.723 9.545 -0.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.212 8.696 1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.798 8.504 0.691 1.00 0.00 H new ATOM 210 N GLN A 186 -2.832 2.330 -1.128 1.00 0.00 N ATOM 211 CA GLN A 186 -4.180 2.122 -1.629 1.00 0.00 C ATOM 212 C GLN A 186 -4.777 0.845 -1.033 1.00 0.00 C ATOM 213 O GLN A 186 -5.962 0.803 -0.707 1.00 0.00 O ATOM 214 CB GLN A 186 -4.197 2.074 -3.158 1.00 0.00 C ATOM 215 CG GLN A 186 -4.542 3.443 -3.746 1.00 0.00 C ATOM 216 CD GLN A 186 -6.002 3.807 -3.468 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.316 4.604 -2.599 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.875 3.180 -4.252 1.00 0.00 N ATOM 0 H GLN A 186 -2.093 2.161 -1.811 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.795 2.967 -1.319 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.223 1.751 -3.526 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.925 1.336 -3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -3.887 4.202 -3.319 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.364 3.436 -4.821 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -6.545 2.524 -4.960 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.874 3.355 -4.145 1.00 0.00 H new ATOM 227 N HIS A 187 -3.927 -0.165 -0.910 1.00 0.00 N ATOM 228 CA HIS A 187 -4.356 -1.439 -0.359 1.00 0.00 C ATOM 229 C HIS A 187 -5.321 -1.198 0.803 1.00 0.00 C ATOM 230 O HIS A 187 -6.491 -1.568 0.730 1.00 0.00 O ATOM 231 CB HIS A 187 -3.150 -2.292 0.038 1.00 0.00 C ATOM 232 CG HIS A 187 -3.497 -3.716 0.400 1.00 0.00 C ATOM 233 ND1 HIS A 187 -4.800 -4.180 0.454 1.00 0.00 N ATOM 234 CD2 HIS A 187 -2.698 -4.774 0.724 1.00 0.00 C ATOM 235 CE1 HIS A 187 -4.775 -5.460 0.796 1.00 0.00 C ATOM 236 NE2 HIS A 187 -3.472 -5.826 0.963 1.00 0.00 N ATOM 0 H HIS A 187 -2.945 -0.126 -1.182 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.894 -2.005 -1.119 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.437 -2.301 -0.787 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.650 -1.824 0.886 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.619 -4.758 0.777 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -5.635 -6.101 0.921 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -3.146 -6.755 1.228 1.00 0.00 H new ATOM 245 N THR A 188 -4.794 -0.578 1.849 1.00 0.00 N ATOM 246 CA THR A 188 -5.594 -0.283 3.025 1.00 0.00 C ATOM 247 C THR A 188 -6.885 0.435 2.626 1.00 0.00 C ATOM 248 O THR A 188 -7.934 0.213 3.229 1.00 0.00 O ATOM 249 CB THR A 188 -4.727 0.522 3.996 1.00 0.00 C ATOM 250 OG1 THR A 188 -4.365 -0.422 5.001 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.528 1.584 4.754 1.00 0.00 C ATOM 0 H THR A 188 -3.823 -0.272 1.906 1.00 0.00 H new ATOM 0 HA THR A 188 -5.910 -1.197 3.528 1.00 0.00 H new ATOM 0 HB THR A 188 -3.916 1.002 3.447 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.800 0.015 5.672 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.866 2.126 5.429 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.972 2.281 4.043 1.00 0.00 H new ATOM 0 HG23 THR A 188 -6.318 1.102 5.330 1.00 0.00 H new ATOM 259 N VAL A 189 -6.765 1.279 1.613 1.00 0.00 N ATOM 260 CA VAL A 189 -7.910 2.030 1.125 1.00 0.00 C ATOM 261 C VAL A 189 -8.571 1.259 -0.019 1.00 0.00 C ATOM 262 O VAL A 189 -9.298 1.839 -0.824 1.00 0.00 O ATOM 263 CB VAL A 189 -7.478 3.442 0.725 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.627 4.197 0.053 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.945 4.215 1.932 1.00 0.00 C ATOM 0 H VAL A 189 -5.893 1.460 1.116 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.655 2.144 1.912 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.668 3.352 0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -8.293 5.198 -0.221 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -8.940 3.661 -0.843 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -9.467 4.271 0.744 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -6.645 5.215 1.620 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -7.725 4.290 2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -6.084 3.691 2.348 1.00 0.00 H new ATOM 275 N THR A 190 -8.294 -0.035 -0.056 1.00 0.00 N ATOM 276 CA THR A 190 -8.852 -0.892 -1.089 1.00 0.00 C ATOM 277 C THR A 190 -9.700 -2.000 -0.463 1.00 0.00 C ATOM 278 O THR A 190 -10.802 -2.284 -0.931 1.00 0.00 O ATOM 279 CB THR A 190 -7.696 -1.419 -1.941 1.00 0.00 C ATOM 280 OG1 THR A 190 -7.811 -0.699 -3.166 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.888 -2.882 -2.349 1.00 0.00 C ATOM 0 H THR A 190 -7.690 -0.512 0.613 1.00 0.00 H new ATOM 0 HA THR A 190 -9.528 -0.338 -1.740 1.00 0.00 H new ATOM 0 HB THR A 190 -6.762 -1.316 -1.389 1.00 0.00 H new ATOM 0 HG1 THR A 190 -7.098 -0.978 -3.778 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.040 -3.206 -2.952 1.00 0.00 H new ATOM 0 HG22 THR A 190 -7.956 -3.503 -1.456 1.00 0.00 H new ATOM 0 HG23 THR A 190 -8.805 -2.980 -2.930 1.00 0.00 H new ATOM 289 N THR A 191 -9.154 -2.598 0.586 1.00 0.00 N ATOM 290 CA THR A 191 -9.846 -3.668 1.282 1.00 0.00 C ATOM 291 C THR A 191 -11.143 -3.149 1.905 1.00 0.00 C ATOM 292 O THR A 191 -12.223 -3.668 1.625 1.00 0.00 O ATOM 293 CB THR A 191 -8.881 -4.271 2.304 1.00 0.00 C ATOM 294 OG1 THR A 191 -8.081 -5.170 1.539 1.00 0.00 O ATOM 295 CG2 THR A 191 -9.587 -5.174 3.318 1.00 0.00 C ATOM 0 H THR A 191 -8.239 -2.361 0.971 1.00 0.00 H new ATOM 0 HA THR A 191 -10.146 -4.457 0.592 1.00 0.00 H new ATOM 0 HB THR A 191 -8.365 -3.468 2.831 1.00 0.00 H new ATOM 0 HG1 THR A 191 -7.426 -5.604 2.124 1.00 0.00 H new ATOM 0 HG21 THR A 191 -8.855 -5.575 4.019 1.00 0.00 H new ATOM 0 HG22 THR A 191 -10.333 -4.595 3.863 1.00 0.00 H new ATOM 0 HG23 THR A 191 -10.076 -5.996 2.795 1.00 0.00 H new ATOM 303 N THR A 192 -10.996 -2.130 2.740 1.00 0.00 N ATOM 304 CA THR A 192 -12.141 -1.534 3.404 1.00 0.00 C ATOM 305 C THR A 192 -13.210 -1.147 2.381 1.00 0.00 C ATOM 306 O THR A 192 -14.327 -1.661 2.420 1.00 0.00 O ATOM 307 CB THR A 192 -11.642 -0.353 4.238 1.00 0.00 C ATOM 308 OG1 THR A 192 -10.281 -0.672 4.514 1.00 0.00 O ATOM 309 CG2 THR A 192 -12.297 -0.292 5.619 1.00 0.00 C ATOM 0 H THR A 192 -10.099 -1.702 2.971 1.00 0.00 H new ATOM 0 HA THR A 192 -12.622 -2.245 4.076 1.00 0.00 H new ATOM 0 HB THR A 192 -11.837 0.576 3.702 1.00 0.00 H new ATOM 0 HG1 THR A 192 -9.697 -0.163 3.914 1.00 0.00 H new ATOM 0 HG21 THR A 192 -11.907 0.564 6.169 1.00 0.00 H new ATOM 0 HG22 THR A 192 -13.376 -0.190 5.506 1.00 0.00 H new ATOM 0 HG23 THR A 192 -12.075 -1.207 6.168 1.00 0.00 H new ATOM 317 N THR A 193 -12.830 -0.244 1.488 1.00 0.00 N ATOM 318 CA THR A 193 -13.742 0.218 0.456 1.00 0.00 C ATOM 319 C THR A 193 -13.436 -0.474 -0.875 1.00 0.00 C ATOM 320 O THR A 193 -12.298 -0.457 -1.339 1.00 0.00 O ATOM 321 CB THR A 193 -13.642 1.742 0.385 1.00 0.00 C ATOM 322 OG1 THR A 193 -14.970 2.190 0.645 1.00 0.00 O ATOM 323 CG2 THR A 193 -13.352 2.245 -1.031 1.00 0.00 C ATOM 0 H THR A 193 -11.903 0.180 1.458 1.00 0.00 H new ATOM 0 HA THR A 193 -14.773 -0.044 0.693 1.00 0.00 H new ATOM 0 HB THR A 193 -12.859 2.085 1.061 1.00 0.00 H new ATOM 0 HG1 THR A 193 -14.996 3.169 0.620 1.00 0.00 H new ATOM 0 HG21 THR A 193 -13.291 3.333 -1.025 1.00 0.00 H new ATOM 0 HG22 THR A 193 -12.405 1.830 -1.378 1.00 0.00 H new ATOM 0 HG23 THR A 193 -14.153 1.930 -1.700 1.00 0.00 H new ATOM 331 N LYS A 194 -14.473 -1.066 -1.449 1.00 0.00 N ATOM 332 CA LYS A 194 -14.329 -1.762 -2.717 1.00 0.00 C ATOM 333 C LYS A 194 -13.010 -2.535 -2.722 1.00 0.00 C ATOM 334 O LYS A 194 -11.978 -2.008 -3.138 1.00 0.00 O ATOM 335 CB LYS A 194 -14.473 -0.784 -3.884 1.00 0.00 C ATOM 336 CG LYS A 194 -15.946 -0.579 -4.249 1.00 0.00 C ATOM 337 CD LYS A 194 -16.344 0.892 -4.113 1.00 0.00 C ATOM 338 CE LYS A 194 -17.778 1.027 -3.598 1.00 0.00 C ATOM 339 NZ LYS A 194 -18.668 1.527 -4.668 1.00 0.00 N ATOM 0 H LYS A 194 -15.416 -1.078 -1.060 1.00 0.00 H new ATOM 0 HA LYS A 194 -15.128 -2.493 -2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -14.024 0.173 -3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -13.929 -1.162 -4.750 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -16.121 -0.914 -5.271 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -16.574 -1.191 -3.601 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -15.660 1.396 -3.430 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -16.253 1.388 -5.079 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -18.135 0.061 -3.242 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -17.803 1.709 -2.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -19.637 1.613 -4.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -18.336 2.459 -4.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -18.658 0.862 -5.467 1.00 0.00 H new ATOM 353 N GLY A 195 -13.084 -3.773 -2.255 1.00 0.00 N ATOM 354 CA GLY A 195 -11.908 -4.624 -2.201 1.00 0.00 C ATOM 355 C GLY A 195 -11.045 -4.448 -3.452 1.00 0.00 C ATOM 356 O GLY A 195 -11.550 -4.500 -4.572 1.00 0.00 O ATOM 0 H GLY A 195 -13.940 -4.207 -1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -11.322 -4.384 -1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -12.213 -5.666 -2.109 1.00 0.00 H new TER 360 GLY A 195