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= -1.88 X(o=-1.9,f=-1.8) USER MOD Set 1.2: A 191 THR OG1 : rot -170:sc= 0 USER MOD Single : A 173 ASN : amide:sc=-0.00203 X(o=-0.002,f=0) USER MOD Single : A 174 ASN : amide:sc= -0.263 K(o=-0.26,f=-2.4) USER MOD Single : A 177 HIS : no HD1:sc= -0.2 X(o=-0.2,f=-0.00056) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.574 K(o=-0.57,f=-1.6) 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 180:sc= 0 USER MOD Single : A 193 THR OG1 : rot 148:sc= -0.216 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 16.773 -2.125 1.875 1.00 0.00 N ATOM 2 CA ASN A 173 15.636 -2.501 2.698 1.00 0.00 C ATOM 3 C ASN A 173 14.716 -1.291 2.873 1.00 0.00 C ATOM 4 O ASN A 173 13.530 -1.355 2.552 1.00 0.00 O ATOM 5 CB ASN A 173 16.087 -2.957 4.087 1.00 0.00 C ATOM 6 CG ASN A 173 15.616 -4.383 4.375 1.00 0.00 C ATOM 7 OD1 ASN A 173 16.153 -5.355 3.870 1.00 0.00 O ATOM 8 ND2 ASN A 173 14.586 -4.455 5.213 1.00 0.00 N ATOM 0 HA ASN A 173 15.117 -3.320 2.201 1.00 0.00 H new ATOM 0 HB2 ASN A 173 17.174 -2.908 4.155 1.00 0.00 H new ATOM 0 HB3 ASN A 173 15.690 -2.279 4.843 1.00 0.00 H new ATOM 0 HD21 ASN A 173 14.199 -5.363 5.468 1.00 0.00 H new ATOM 0 HD22 ASN A 173 14.183 -3.602 5.600 1.00 0.00 H new ATOM 15 N ASN A 174 15.298 -0.214 3.382 1.00 0.00 N ATOM 16 CA ASN A 174 14.546 1.009 3.604 1.00 0.00 C ATOM 17 C ASN A 174 13.684 1.303 2.374 1.00 0.00 C ATOM 18 O ASN A 174 12.463 1.420 2.480 1.00 0.00 O ATOM 19 CB ASN A 174 15.482 2.199 3.820 1.00 0.00 C ATOM 20 CG ASN A 174 16.530 1.885 4.890 1.00 0.00 C ATOM 21 OD1 ASN A 174 16.469 0.881 5.579 1.00 0.00 O ATOM 22 ND2 ASN A 174 17.491 2.799 4.989 1.00 0.00 N ATOM 0 H ASN A 174 16.282 -0.164 3.647 1.00 0.00 H new ATOM 0 HA ASN A 174 13.929 0.869 4.492 1.00 0.00 H new ATOM 0 HB2 ASN A 174 15.978 2.451 2.883 1.00 0.00 H new ATOM 0 HB3 ASN A 174 14.903 3.073 4.119 1.00 0.00 H new ATOM 0 HD21 ASN A 174 18.238 2.682 5.674 1.00 0.00 H new ATOM 0 HD22 ASN A 174 17.481 3.617 4.380 1.00 0.00 H new ATOM 29 N PHE A 175 14.352 1.413 1.235 1.00 0.00 N ATOM 30 CA PHE A 175 13.663 1.690 -0.012 1.00 0.00 C ATOM 31 C PHE A 175 12.469 0.752 -0.200 1.00 0.00 C ATOM 32 O PHE A 175 11.364 1.200 -0.507 1.00 0.00 O ATOM 33 CB PHE A 175 14.667 1.451 -1.142 1.00 0.00 C ATOM 34 CG PHE A 175 14.041 1.432 -2.538 1.00 0.00 C ATOM 35 CD1 PHE A 175 13.423 2.543 -3.021 1.00 0.00 C ATOM 36 CD2 PHE A 175 14.104 0.305 -3.296 1.00 0.00 C ATOM 37 CE1 PHE A 175 12.843 2.526 -4.317 1.00 0.00 C ATOM 38 CE2 PHE A 175 13.524 0.287 -4.592 1.00 0.00 C ATOM 39 CZ PHE A 175 12.905 1.398 -5.074 1.00 0.00 C ATOM 0 H PHE A 175 15.364 1.315 1.151 1.00 0.00 H new ATOM 0 HA PHE A 175 13.289 2.714 -0.010 1.00 0.00 H new ATOM 0 HB2 PHE A 175 15.429 2.230 -1.108 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.173 0.501 -0.969 1.00 0.00 H new ATOM 0 HD1 PHE A 175 13.373 3.438 -2.419 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.595 -0.577 -2.912 1.00 0.00 H new ATOM 0 HE1 PHE A 175 12.353 3.408 -4.701 1.00 0.00 H new ATOM 0 HE2 PHE A 175 13.574 -0.608 -5.194 1.00 0.00 H new ATOM 0 HZ PHE A 175 12.462 1.384 -6.059 1.00 0.00 H new ATOM 49 N VAL A 176 12.731 -0.532 -0.010 1.00 0.00 N ATOM 50 CA VAL A 176 11.693 -1.538 -0.154 1.00 0.00 C ATOM 51 C VAL A 176 10.550 -1.228 0.816 1.00 0.00 C ATOM 52 O VAL A 176 9.416 -1.009 0.395 1.00 0.00 O ATOM 53 CB VAL A 176 12.285 -2.934 0.047 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.232 -3.904 0.588 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.898 -3.461 -1.252 1.00 0.00 C ATOM 0 H VAL A 176 13.648 -0.899 0.243 1.00 0.00 H new ATOM 0 HA VAL A 176 11.279 -1.517 -1.162 1.00 0.00 H new ATOM 0 HB VAL A 176 13.081 -2.857 0.787 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.679 -4.889 0.722 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.861 -3.541 1.546 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.405 -3.974 -0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.312 -4.455 -1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.128 -3.515 -2.022 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.691 -2.789 -1.579 1.00 0.00 H new ATOM 65 N HIS A 177 10.890 -1.219 2.096 1.00 0.00 N ATOM 66 CA HIS A 177 9.907 -0.940 3.130 1.00 0.00 C ATOM 67 C HIS A 177 9.072 0.278 2.728 1.00 0.00 C ATOM 68 O HIS A 177 7.895 0.370 3.073 1.00 0.00 O ATOM 69 CB HIS A 177 10.584 -0.771 4.492 1.00 0.00 C ATOM 70 CG HIS A 177 9.704 -1.138 5.664 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.596 -0.349 6.795 1.00 0.00 N ATOM 72 CD2 HIS A 177 8.894 -2.216 5.867 1.00 0.00 C ATOM 73 CE1 HIS A 177 8.756 -0.935 7.635 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.322 -2.093 7.058 1.00 0.00 N ATOM 0 H HIS A 177 11.832 -1.400 2.441 1.00 0.00 H new ATOM 0 HA HIS A 177 9.228 -1.787 3.230 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.483 -1.387 4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.904 0.265 4.601 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.743 -3.032 5.175 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.466 -0.562 8.606 1.00 0.00 H new ATOM 0 HE2 HIS A 177 7.666 -2.755 7.474 1.00 0.00 H new ATOM 83 N ASP A 178 9.714 1.182 2.003 1.00 0.00 N ATOM 84 CA ASP A 178 9.045 2.390 1.550 1.00 0.00 C ATOM 85 C ASP A 178 8.069 2.037 0.427 1.00 0.00 C ATOM 86 O ASP A 178 6.944 2.535 0.396 1.00 0.00 O ATOM 87 CB ASP A 178 10.051 3.403 1.002 1.00 0.00 C ATOM 88 CG ASP A 178 9.650 4.871 1.172 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.746 5.302 0.424 1.00 0.00 O ATOM 90 OD2 ASP A 178 10.256 5.526 2.047 1.00 0.00 O ATOM 0 H ASP A 178 10.690 1.102 1.718 1.00 0.00 H new ATOM 0 HA ASP A 178 8.522 2.826 2.401 1.00 0.00 H new ATOM 0 HB2 ASP A 178 11.009 3.244 1.496 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.203 3.204 -0.059 1.00 0.00 H new ATOM 95 N CYS A 179 8.534 1.181 -0.471 1.00 0.00 N ATOM 96 CA CYS A 179 7.716 0.755 -1.594 1.00 0.00 C ATOM 97 C CYS A 179 6.520 -0.027 -1.048 1.00 0.00 C ATOM 98 O CYS A 179 5.393 0.155 -1.505 1.00 0.00 O ATOM 99 CB CYS A 179 8.523 -0.066 -2.602 1.00 0.00 C ATOM 100 SG CYS A 179 8.210 0.542 -4.299 1.00 0.00 S ATOM 0 H CYS A 179 9.467 0.771 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 179 7.359 1.629 -2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.586 0.004 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.250 -1.119 -2.528 1.00 0.00 H new ATOM 0 HG CYS A 179 8.902 -0.161 -5.146 1.00 0.00 H new ATOM 106 N VAL A 180 6.807 -0.882 -0.077 1.00 0.00 N ATOM 107 CA VAL A 180 5.768 -1.692 0.537 1.00 0.00 C ATOM 108 C VAL A 180 4.573 -0.803 0.888 1.00 0.00 C ATOM 109 O VAL A 180 3.541 -0.852 0.220 1.00 0.00 O ATOM 110 CB VAL A 180 6.333 -2.439 1.747 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.305 -2.507 2.878 1.00 0.00 C ATOM 112 CG2 VAL A 180 6.810 -3.838 1.354 1.00 0.00 C ATOM 0 H VAL A 180 7.743 -1.031 0.299 1.00 0.00 H new ATOM 0 HA VAL A 180 5.414 -2.451 -0.161 1.00 0.00 H new ATOM 0 HB VAL A 180 7.196 -1.882 2.112 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.732 -3.043 3.726 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.035 -1.497 3.186 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.414 -3.030 2.529 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.207 -4.347 2.232 1.00 0.00 H new ATOM 0 HG22 VAL A 180 5.973 -4.408 0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.591 -3.757 0.598 1.00 0.00 H new ATOM 122 N ASN A 181 4.753 -0.011 1.934 1.00 0.00 N ATOM 123 CA ASN A 181 3.703 0.888 2.382 1.00 0.00 C ATOM 124 C ASN A 181 3.173 1.681 1.186 1.00 0.00 C ATOM 125 O ASN A 181 1.962 1.803 1.003 1.00 0.00 O ATOM 126 CB ASN A 181 4.234 1.886 3.413 1.00 0.00 C ATOM 127 CG ASN A 181 3.160 2.231 4.446 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.360 3.135 4.271 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.187 1.462 5.531 1.00 0.00 N ATOM 0 H ASN A 181 5.611 0.027 2.485 1.00 0.00 H new ATOM 0 HA ASN A 181 2.915 0.287 2.836 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.105 1.466 3.916 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.564 2.794 2.909 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.511 1.612 6.280 1.00 0.00 H new ATOM 0 HD22 ASN A 181 3.884 0.722 5.614 1.00 0.00 H new ATOM 136 N ILE A 182 4.105 2.201 0.400 1.00 0.00 N ATOM 137 CA ILE A 182 3.747 2.979 -0.773 1.00 0.00 C ATOM 138 C ILE A 182 2.762 2.180 -1.628 1.00 0.00 C ATOM 139 O ILE A 182 1.924 2.758 -2.319 1.00 0.00 O ATOM 140 CB ILE A 182 5.004 3.418 -1.528 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.744 4.521 -0.769 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.663 3.837 -2.961 1.00 0.00 C ATOM 143 CD1 ILE A 182 5.204 5.902 -1.145 1.00 0.00 C ATOM 0 H ILE A 182 5.108 2.098 0.553 1.00 0.00 H new ATOM 0 HA ILE A 182 3.241 3.899 -0.481 1.00 0.00 H new ATOM 0 HB ILE A 182 5.679 2.565 -1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.636 4.364 0.304 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.809 4.470 -0.993 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.573 4.145 -3.476 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.214 2.996 -3.489 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.959 4.669 -2.939 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.747 6.668 -0.592 1.00 0.00 H new ATOM 0 HD12 ILE A 182 5.336 6.065 -2.215 1.00 0.00 H new ATOM 0 HD13 ILE A 182 4.144 5.958 -0.897 1.00 0.00 H new ATOM 155 N THR A 183 2.898 0.864 -1.556 1.00 0.00 N ATOM 156 CA THR A 183 2.030 -0.020 -2.316 1.00 0.00 C ATOM 157 C THR A 183 0.748 -0.312 -1.532 1.00 0.00 C ATOM 158 O THR A 183 -0.333 -0.392 -2.112 1.00 0.00 O ATOM 159 CB THR A 183 2.828 -1.278 -2.666 1.00 0.00 C ATOM 160 OG1 THR A 183 2.466 -1.553 -4.017 1.00 0.00 O ATOM 161 CG2 THR A 183 2.348 -2.509 -1.895 1.00 0.00 C ATOM 0 H THR A 183 3.596 0.389 -0.984 1.00 0.00 H new ATOM 0 HA THR A 183 1.706 0.447 -3.246 1.00 0.00 H new ATOM 0 HB THR A 183 3.884 -1.108 -2.457 1.00 0.00 H new ATOM 0 HG1 THR A 183 2.940 -2.353 -4.326 1.00 0.00 H new ATOM 0 HG21 THR A 183 2.947 -3.374 -2.180 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.453 -2.332 -0.825 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.301 -2.700 -2.130 1.00 0.00 H new ATOM 169 N ILE A 184 0.913 -0.465 -0.226 1.00 0.00 N ATOM 170 CA ILE A 184 -0.217 -0.746 0.643 1.00 0.00 C ATOM 171 C ILE A 184 -1.058 0.521 0.804 1.00 0.00 C ATOM 172 O ILE A 184 -2.194 0.461 1.275 1.00 0.00 O ATOM 173 CB ILE A 184 0.262 -1.340 1.969 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.722 -2.391 2.487 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.521 -0.239 3.000 1.00 0.00 C ATOM 176 CD1 ILE A 184 -0.040 -3.346 3.467 1.00 0.00 C ATOM 0 H ILE A 184 1.812 -0.400 0.251 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.863 -1.502 0.197 1.00 0.00 H new ATOM 0 HB ILE A 184 1.211 -1.847 1.794 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.561 -1.898 2.979 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.131 -2.955 1.649 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.860 -0.687 3.934 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.287 0.439 2.624 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.400 0.317 3.178 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.762 -4.082 3.819 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.783 -3.856 2.965 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.346 -2.782 4.316 1.00 0.00 H new ATOM 188 N LYS A 185 -0.470 1.639 0.405 1.00 0.00 N ATOM 189 CA LYS A 185 -1.152 2.918 0.499 1.00 0.00 C ATOM 190 C LYS A 185 -2.634 2.728 0.170 1.00 0.00 C ATOM 191 O LYS A 185 -3.495 2.937 1.022 1.00 0.00 O ATOM 192 CB LYS A 185 -0.456 3.962 -0.377 1.00 0.00 C ATOM 193 CG LYS A 185 -0.818 5.381 0.067 1.00 0.00 C ATOM 194 CD LYS A 185 0.139 5.877 1.152 1.00 0.00 C ATOM 195 CE LYS A 185 0.075 7.400 1.286 1.00 0.00 C ATOM 196 NZ LYS A 185 0.993 8.045 0.320 1.00 0.00 N ATOM 0 H LYS A 185 0.472 1.685 0.016 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.099 3.303 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.624 3.825 -0.323 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.744 3.818 -1.418 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -0.782 6.054 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.841 5.398 0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.115 5.414 2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 185 1.157 5.572 0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.945 7.744 1.113 1.00 0.00 H new ATOM 0 HE3 LYS A 185 0.342 7.693 2.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.937 9.078 0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.967 7.731 0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.721 7.780 -0.648 1.00 0.00 H new ATOM 210 N GLN A 186 -2.885 2.333 -1.069 1.00 0.00 N ATOM 211 CA GLN A 186 -4.248 2.112 -1.523 1.00 0.00 C ATOM 212 C GLN A 186 -4.816 0.838 -0.893 1.00 0.00 C ATOM 213 O GLN A 186 -5.990 0.793 -0.528 1.00 0.00 O ATOM 214 CB GLN A 186 -4.314 2.045 -3.049 1.00 0.00 C ATOM 215 CG GLN A 186 -4.689 3.406 -3.642 1.00 0.00 C ATOM 216 CD GLN A 186 -6.141 3.762 -3.322 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.456 4.322 -2.284 1.00 0.00 O ATOM 218 NE2 GLN A 186 -7.007 3.408 -4.268 1.00 0.00 N ATOM 0 H GLN A 186 -2.168 2.160 -1.773 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.858 2.957 -1.203 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.350 1.725 -3.445 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -5.047 1.298 -3.352 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -4.026 4.175 -3.245 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.545 3.388 -4.722 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -6.677 2.942 -5.113 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -8.001 3.603 -4.148 1.00 0.00 H new ATOM 227 N HIS A 187 -3.957 -0.165 -0.786 1.00 0.00 N ATOM 228 CA HIS A 187 -4.359 -1.435 -0.208 1.00 0.00 C ATOM 229 C HIS A 187 -5.286 -1.186 0.984 1.00 0.00 C ATOM 230 O HIS A 187 -6.460 -1.548 0.948 1.00 0.00 O ATOM 231 CB HIS A 187 -3.135 -2.277 0.159 1.00 0.00 C ATOM 232 CG HIS A 187 -3.461 -3.700 0.546 1.00 0.00 C ATOM 233 ND1 HIS A 187 -4.759 -4.171 0.649 1.00 0.00 N ATOM 234 CD2 HIS A 187 -2.646 -4.749 0.853 1.00 0.00 C ATOM 235 CE1 HIS A 187 -4.715 -5.446 1.003 1.00 0.00 C ATOM 236 NE2 HIS A 187 -3.404 -5.803 1.131 1.00 0.00 N ATOM 0 H HIS A 187 -2.984 -0.123 -1.090 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.918 -2.013 -0.944 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.449 -2.290 -0.688 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.612 -1.797 0.986 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.566 -4.726 0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -5.567 -6.090 1.162 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -3.063 -6.727 1.396 1.00 0.00 H new ATOM 245 N THR A 188 -4.722 -0.571 2.012 1.00 0.00 N ATOM 246 CA THR A 188 -5.482 -0.269 3.214 1.00 0.00 C ATOM 247 C THR A 188 -6.786 0.446 2.853 1.00 0.00 C ATOM 248 O THR A 188 -7.814 0.228 3.492 1.00 0.00 O ATOM 249 CB THR A 188 -4.584 0.541 4.152 1.00 0.00 C ATOM 250 OG1 THR A 188 -4.190 -0.397 5.149 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.358 1.608 4.928 1.00 0.00 C ATOM 0 H THR A 188 -3.747 -0.273 2.038 1.00 0.00 H new ATOM 0 HA THR A 188 -5.779 -1.180 3.733 1.00 0.00 H new ATOM 0 HB THR A 188 -3.791 1.017 3.575 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.603 0.043 5.799 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.674 2.153 5.578 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.823 2.302 4.228 1.00 0.00 H new ATOM 0 HG23 THR A 188 -6.130 1.131 5.532 1.00 0.00 H new ATOM 259 N VAL A 189 -6.699 1.286 1.832 1.00 0.00 N ATOM 260 CA VAL A 189 -7.860 2.035 1.379 1.00 0.00 C ATOM 261 C VAL A 189 -8.539 1.274 0.239 1.00 0.00 C ATOM 262 O VAL A 189 -9.254 1.866 -0.568 1.00 0.00 O ATOM 263 CB VAL A 189 -7.447 3.455 0.989 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.663 4.381 0.922 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.391 4.003 1.951 1.00 0.00 C ATOM 0 H VAL A 189 -5.844 1.465 1.306 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.589 2.133 2.183 1.00 0.00 H new ATOM 0 HB VAL A 189 -7.003 3.414 -0.006 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -8.341 5.384 0.643 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -9.366 4.005 0.179 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -9.149 4.414 1.897 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -6.115 5.014 1.651 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -6.796 4.023 2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.509 3.363 1.926 1.00 0.00 H new ATOM 275 N THR A 190 -8.290 -0.027 0.207 1.00 0.00 N ATOM 276 CA THR A 190 -8.868 -0.875 -0.822 1.00 0.00 C ATOM 277 C THR A 190 -9.707 -1.986 -0.188 1.00 0.00 C ATOM 278 O THR A 190 -10.921 -2.040 -0.381 1.00 0.00 O ATOM 279 CB THR A 190 -7.729 -1.398 -1.699 1.00 0.00 C ATOM 280 OG1 THR A 190 -7.869 -0.674 -2.919 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.928 -2.859 -2.108 1.00 0.00 C ATOM 0 H THR A 190 -7.696 -0.515 0.877 1.00 0.00 H new ATOM 0 HA THR A 190 -9.554 -0.315 -1.457 1.00 0.00 H new ATOM 0 HB THR A 190 -6.784 -1.296 -1.165 1.00 0.00 H new ATOM 0 HG1 THR A 190 -7.168 -0.950 -3.546 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.092 -3.180 -2.729 1.00 0.00 H new ATOM 0 HG22 THR A 190 -7.978 -3.483 -1.216 1.00 0.00 H new ATOM 0 HG23 THR A 190 -8.856 -2.956 -2.671 1.00 0.00 H new ATOM 289 N THR A 191 -9.026 -2.846 0.555 1.00 0.00 N ATOM 290 CA THR A 191 -9.693 -3.953 1.218 1.00 0.00 C ATOM 291 C THR A 191 -10.919 -3.455 1.987 1.00 0.00 C ATOM 292 O THR A 191 -11.839 -4.223 2.262 1.00 0.00 O ATOM 293 CB THR A 191 -8.667 -4.661 2.105 1.00 0.00 C ATOM 294 OG1 THR A 191 -8.101 -5.655 1.256 1.00 0.00 O ATOM 295 CG2 THR A 191 -9.320 -5.462 3.233 1.00 0.00 C ATOM 0 H THR A 191 -8.019 -2.798 0.712 1.00 0.00 H new ATOM 0 HA THR A 191 -10.073 -4.675 0.495 1.00 0.00 H new ATOM 0 HB THR A 191 -7.987 -3.924 2.531 1.00 0.00 H new ATOM 0 HG1 THR A 191 -7.544 -6.261 1.788 1.00 0.00 H new ATOM 0 HG21 THR A 191 -8.547 -5.944 3.832 1.00 0.00 H new ATOM 0 HG22 THR A 191 -9.903 -4.792 3.865 1.00 0.00 H new ATOM 0 HG23 THR A 191 -9.976 -6.222 2.807 1.00 0.00 H new ATOM 303 N THR A 192 -10.893 -2.170 2.310 1.00 0.00 N ATOM 304 CA THR A 192 -11.990 -1.559 3.042 1.00 0.00 C ATOM 305 C THR A 192 -13.076 -1.085 2.074 1.00 0.00 C ATOM 306 O THR A 192 -14.191 -1.604 2.084 1.00 0.00 O ATOM 307 CB THR A 192 -11.414 -0.437 3.908 1.00 0.00 C ATOM 308 OG1 THR A 192 -11.563 -0.917 5.240 1.00 0.00 O ATOM 309 CG2 THR A 192 -12.272 0.830 3.870 1.00 0.00 C ATOM 0 H THR A 192 -10.129 -1.535 2.078 1.00 0.00 H new ATOM 0 HA THR A 192 -12.477 -2.278 3.701 1.00 0.00 H new ATOM 0 HB THR A 192 -10.404 -0.202 3.574 1.00 0.00 H new ATOM 0 HG1 THR A 192 -11.213 -0.252 5.869 1.00 0.00 H new ATOM 0 HG21 THR A 192 -11.819 1.595 4.501 1.00 0.00 H new ATOM 0 HG22 THR A 192 -12.336 1.196 2.845 1.00 0.00 H new ATOM 0 HG23 THR A 192 -13.273 0.603 4.237 1.00 0.00 H new ATOM 317 N THR A 193 -12.712 -0.103 1.262 1.00 0.00 N ATOM 318 CA THR A 193 -13.641 0.447 0.290 1.00 0.00 C ATOM 319 C THR A 193 -13.883 -0.552 -0.843 1.00 0.00 C ATOM 320 O THR A 193 -12.936 -1.105 -1.400 1.00 0.00 O ATOM 321 CB THR A 193 -13.084 1.788 -0.191 1.00 0.00 C ATOM 322 OG1 THR A 193 -11.670 1.624 -0.113 1.00 0.00 O ATOM 323 CG2 THR A 193 -13.381 2.930 0.783 1.00 0.00 C ATOM 0 H THR A 193 -11.786 0.326 1.258 1.00 0.00 H new ATOM 0 HA THR A 193 -14.619 0.626 0.737 1.00 0.00 H new ATOM 0 HB THR A 193 -13.505 2.026 -1.168 1.00 0.00 H new ATOM 0 HG1 THR A 193 -11.240 2.153 -0.817 1.00 0.00 H new ATOM 0 HG21 THR A 193 -12.964 3.858 0.393 1.00 0.00 H new ATOM 0 HG22 THR A 193 -14.459 3.038 0.900 1.00 0.00 H new ATOM 0 HG23 THR A 193 -12.932 2.709 1.751 1.00 0.00 H new ATOM 331 N LYS A 194 -15.156 -0.755 -1.149 1.00 0.00 N ATOM 332 CA LYS A 194 -15.535 -1.678 -2.206 1.00 0.00 C ATOM 333 C LYS A 194 -14.890 -3.040 -1.941 1.00 0.00 C ATOM 334 O LYS A 194 -13.703 -3.230 -2.205 1.00 0.00 O ATOM 335 CB LYS A 194 -15.193 -1.091 -3.577 1.00 0.00 C ATOM 336 CG LYS A 194 -16.335 -1.320 -4.570 1.00 0.00 C ATOM 337 CD LYS A 194 -15.796 -1.746 -5.936 1.00 0.00 C ATOM 338 CE LYS A 194 -16.844 -1.533 -7.031 1.00 0.00 C ATOM 339 NZ LYS A 194 -16.989 -2.753 -7.855 1.00 0.00 N ATOM 0 H LYS A 194 -15.939 -0.296 -0.683 1.00 0.00 H new ATOM 0 HA LYS A 194 -16.614 -1.831 -2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -14.998 -0.023 -3.481 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -14.279 -1.549 -3.956 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -17.008 -2.086 -4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -16.920 -0.406 -4.675 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -14.898 -1.174 -6.171 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -15.506 -2.796 -5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -17.802 -1.276 -6.580 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -16.553 -0.693 -7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -17.704 -2.591 -8.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -16.077 -2.981 -8.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -17.288 -3.546 -7.252 1.00 0.00 H new ATOM 353 N GLY A 195 -15.699 -3.952 -1.424 1.00 0.00 N ATOM 354 CA GLY A 195 -15.222 -5.291 -1.121 1.00 0.00 C ATOM 355 C GLY A 195 -16.369 -6.187 -0.648 1.00 0.00 C ATOM 356 O GLY A 195 -17.410 -5.694 -0.217 1.00 0.00 O ATOM 0 H GLY A 195 -16.682 -3.790 -1.207 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -14.758 -5.725 -2.007 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -14.453 -5.241 -0.350 1.00 0.00 H new TER 360 GLY A 195