USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 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= -5.54! C(o=-5.1!,f=-3.3!) USER MOD Set 1.2: A 188 THR OG1 : rot 62:sc= 0.471 USER MOD Single : A 173 ASN : amide:sc= -0.264 K(o=-0.26,f=-1.4!) USER MOD Single : A 174 ASN : amide:sc= -1.15! C(o=-1.1!,f=-3.4!) USER MOD Single : A 177 HIS : no HD1:sc= -0.134 X(o=-0.13,f=-0.033) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.0687) USER MOD Single : A 186 GLN : amide:sc= -1.03 K(o=-1,f=-4.8!) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0.0321 USER MOD Single : A 191 THR OG1 : rot 180:sc= 0 USER MOD Single : A 192 THR OG1 : rot 180:sc= 0.135 USER MOD Single : A 193 THR OG1 : rot 100:sc= -2.42! USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 17.471 1.008 1.470 1.00 0.00 N ATOM 2 CA ASN A 173 16.541 0.162 2.197 1.00 0.00 C ATOM 3 C ASN A 173 15.261 0.949 2.487 1.00 0.00 C ATOM 4 O ASN A 173 14.166 0.508 2.142 1.00 0.00 O ATOM 5 CB ASN A 173 17.135 -0.286 3.535 1.00 0.00 C ATOM 6 CG ASN A 173 17.187 -1.812 3.626 1.00 0.00 C ATOM 7 OD1 ASN A 173 16.426 -2.525 2.995 1.00 0.00 O ATOM 8 ND2 ASN A 173 18.128 -2.271 4.447 1.00 0.00 N ATOM 0 HA ASN A 173 16.332 -0.714 1.584 1.00 0.00 H new ATOM 0 HB2 ASN A 173 18.139 0.123 3.647 1.00 0.00 H new ATOM 0 HB3 ASN A 173 16.536 0.111 4.354 1.00 0.00 H new ATOM 0 HD21 ASN A 173 18.245 -3.276 4.578 1.00 0.00 H new ATOM 0 HD22 ASN A 173 18.733 -1.618 4.946 1.00 0.00 H new ATOM 15 N ASN A 174 15.442 2.100 3.119 1.00 0.00 N ATOM 16 CA ASN A 174 14.317 2.952 3.459 1.00 0.00 C ATOM 17 C ASN A 174 13.442 3.154 2.220 1.00 0.00 C ATOM 18 O ASN A 174 12.260 2.815 2.229 1.00 0.00 O ATOM 19 CB ASN A 174 14.791 4.328 3.933 1.00 0.00 C ATOM 20 CG ASN A 174 13.604 5.261 4.180 1.00 0.00 C ATOM 21 OD1 ASN A 174 12.457 4.928 3.932 1.00 0.00 O ATOM 22 ND2 ASN A 174 13.943 6.446 4.681 1.00 0.00 N ATOM 0 H ASN A 174 16.352 2.462 3.404 1.00 0.00 H new ATOM 0 HA ASN A 174 13.758 2.468 4.260 1.00 0.00 H new ATOM 0 HB2 ASN A 174 15.371 4.221 4.850 1.00 0.00 H new ATOM 0 HB3 ASN A 174 15.453 4.766 3.186 1.00 0.00 H new ATOM 0 HD21 ASN A 174 13.223 7.140 4.881 1.00 0.00 H new ATOM 0 HD22 ASN A 174 14.923 6.660 4.865 1.00 0.00 H new ATOM 29 N PHE A 175 14.058 3.705 1.184 1.00 0.00 N ATOM 30 CA PHE A 175 13.351 3.956 -0.060 1.00 0.00 C ATOM 31 C PHE A 175 12.416 2.794 -0.404 1.00 0.00 C ATOM 32 O PHE A 175 11.247 3.005 -0.721 1.00 0.00 O ATOM 33 CB PHE A 175 14.408 4.087 -1.158 1.00 0.00 C ATOM 34 CG PHE A 175 13.867 3.870 -2.572 1.00 0.00 C ATOM 35 CD1 PHE A 175 13.108 4.832 -3.164 1.00 0.00 C ATOM 36 CD2 PHE A 175 14.145 2.718 -3.238 1.00 0.00 C ATOM 37 CE1 PHE A 175 12.606 4.631 -4.477 1.00 0.00 C ATOM 38 CE2 PHE A 175 13.643 2.518 -4.551 1.00 0.00 C ATOM 39 CZ PHE A 175 12.884 3.479 -5.143 1.00 0.00 C ATOM 0 H PHE A 175 15.039 3.985 1.181 1.00 0.00 H new ATOM 0 HA PHE A 175 12.747 4.858 0.032 1.00 0.00 H new ATOM 0 HB2 PHE A 175 14.856 5.079 -1.100 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.204 3.366 -0.970 1.00 0.00 H new ATOM 0 HD1 PHE A 175 12.888 5.748 -2.636 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.748 1.955 -2.768 1.00 0.00 H new ATOM 0 HE1 PHE A 175 12.003 5.394 -4.947 1.00 0.00 H new ATOM 0 HE2 PHE A 175 13.864 1.603 -5.080 1.00 0.00 H new ATOM 0 HZ PHE A 175 12.502 3.327 -6.142 1.00 0.00 H new ATOM 49 N VAL A 176 12.968 1.591 -0.329 1.00 0.00 N ATOM 50 CA VAL A 176 12.199 0.395 -0.628 1.00 0.00 C ATOM 51 C VAL A 176 11.114 0.212 0.436 1.00 0.00 C ATOM 52 O VAL A 176 9.939 0.061 0.108 1.00 0.00 O ATOM 53 CB VAL A 176 13.133 -0.812 -0.743 1.00 0.00 C ATOM 54 CG1 VAL A 176 12.405 -2.105 -0.370 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.737 -0.906 -2.146 1.00 0.00 C ATOM 0 H VAL A 176 13.938 1.419 -0.066 1.00 0.00 H new ATOM 0 HA VAL A 176 11.697 0.494 -1.590 1.00 0.00 H new ATOM 0 HB VAL A 176 13.951 -0.673 -0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 176 13.091 -2.948 -0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 176 12.046 -2.037 0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 176 11.559 -2.253 -1.041 1.00 0.00 H new ATOM 0 HG21 VAL A 176 14.397 -1.772 -2.201 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.938 -1.011 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.307 -0.002 -2.358 1.00 0.00 H new ATOM 65 N HIS A 177 11.547 0.233 1.687 1.00 0.00 N ATOM 66 CA HIS A 177 10.628 0.071 2.801 1.00 0.00 C ATOM 67 C HIS A 177 9.418 0.986 2.604 1.00 0.00 C ATOM 68 O HIS A 177 8.323 0.683 3.074 1.00 0.00 O ATOM 69 CB HIS A 177 11.340 0.309 4.133 1.00 0.00 C ATOM 70 CG HIS A 177 10.743 -0.450 5.293 1.00 0.00 C ATOM 71 ND1 HIS A 177 11.295 -0.438 6.563 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.634 -1.242 5.365 1.00 0.00 C ATOM 73 CE1 HIS A 177 10.547 -1.192 7.353 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.518 -1.691 6.608 1.00 0.00 N ATOM 0 H HIS A 177 12.523 0.360 1.955 1.00 0.00 H new ATOM 0 HA HIS A 177 10.264 -0.956 2.830 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.388 0.027 4.029 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.318 1.375 4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.964 -1.466 4.548 1.00 0.00 H new ATOM 0 HE1 HIS A 177 10.720 -1.379 8.402 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.781 -2.308 6.950 1.00 0.00 H new ATOM 83 N ASP A 178 9.657 2.089 1.907 1.00 0.00 N ATOM 84 CA ASP A 178 8.600 3.050 1.642 1.00 0.00 C ATOM 85 C ASP A 178 7.710 2.524 0.515 1.00 0.00 C ATOM 86 O ASP A 178 6.486 2.623 0.589 1.00 0.00 O ATOM 87 CB ASP A 178 9.179 4.396 1.200 1.00 0.00 C ATOM 88 CG ASP A 178 8.342 5.617 1.585 1.00 0.00 C ATOM 89 OD1 ASP A 178 7.593 5.501 2.579 1.00 0.00 O ATOM 90 OD2 ASP A 178 8.471 6.639 0.878 1.00 0.00 O ATOM 0 H ASP A 178 10.567 2.337 1.518 1.00 0.00 H new ATOM 0 HA ASP A 178 8.029 3.187 2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.174 4.506 1.631 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.300 4.384 0.117 1.00 0.00 H new ATOM 95 N CYS A 179 8.358 1.977 -0.503 1.00 0.00 N ATOM 96 CA CYS A 179 7.640 1.436 -1.644 1.00 0.00 C ATOM 97 C CYS A 179 6.793 0.256 -1.164 1.00 0.00 C ATOM 98 O CYS A 179 5.634 0.119 -1.552 1.00 0.00 O ATOM 99 CB CYS A 179 8.591 1.034 -2.773 1.00 0.00 C ATOM 100 SG CYS A 179 7.978 1.684 -4.370 1.00 0.00 S ATOM 0 H CYS A 179 9.373 1.897 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 179 6.988 2.203 -2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.590 1.421 -2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.674 -0.052 -2.821 1.00 0.00 H new ATOM 0 HG CYS A 179 8.794 1.339 -5.321 1.00 0.00 H new ATOM 106 N VAL A 180 7.407 -0.567 -0.325 1.00 0.00 N ATOM 107 CA VAL A 180 6.723 -1.732 0.212 1.00 0.00 C ATOM 108 C VAL A 180 5.350 -1.314 0.741 1.00 0.00 C ATOM 109 O VAL A 180 4.329 -1.594 0.114 1.00 0.00 O ATOM 110 CB VAL A 180 7.594 -2.404 1.276 1.00 0.00 C ATOM 111 CG1 VAL A 180 6.738 -2.951 2.420 1.00 0.00 C ATOM 112 CG2 VAL A 180 8.457 -3.508 0.661 1.00 0.00 C ATOM 0 H VAL A 180 8.368 -0.450 -0.005 1.00 0.00 H new ATOM 0 HA VAL A 180 6.558 -2.472 -0.571 1.00 0.00 H new ATOM 0 HB VAL A 180 8.261 -1.648 1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 180 7.381 -3.423 3.162 1.00 0.00 H new ATOM 0 HG12 VAL A 180 6.187 -2.134 2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 180 6.035 -3.686 2.029 1.00 0.00 H new ATOM 0 HG21 VAL A 180 9.066 -3.969 1.438 1.00 0.00 H new ATOM 0 HG22 VAL A 180 7.814 -4.263 0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 180 9.106 -3.079 -0.102 1.00 0.00 H new ATOM 122 N ASN A 181 5.369 -0.652 1.887 1.00 0.00 N ATOM 123 CA ASN A 181 4.137 -0.191 2.507 1.00 0.00 C ATOM 124 C ASN A 181 3.297 0.554 1.469 1.00 0.00 C ATOM 125 O ASN A 181 2.089 0.340 1.373 1.00 0.00 O ATOM 126 CB ASN A 181 4.428 0.771 3.660 1.00 0.00 C ATOM 127 CG ASN A 181 3.403 0.603 4.785 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.526 1.426 4.989 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.563 -0.506 5.501 1.00 0.00 N ATOM 0 H ASN A 181 6.218 -0.423 2.404 1.00 0.00 H new ATOM 0 HA ASN A 181 3.605 -1.062 2.890 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.431 0.589 4.046 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.409 1.798 3.295 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.930 -0.709 6.275 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.319 -1.153 5.277 1.00 0.00 H new ATOM 136 N ILE A 182 3.968 1.413 0.717 1.00 0.00 N ATOM 137 CA ILE A 182 3.298 2.192 -0.311 1.00 0.00 C ATOM 138 C ILE A 182 2.526 1.248 -1.237 1.00 0.00 C ATOM 139 O ILE A 182 1.479 1.614 -1.768 1.00 0.00 O ATOM 140 CB ILE A 182 4.299 3.089 -1.043 1.00 0.00 C ATOM 141 CG1 ILE A 182 4.665 4.307 -0.193 1.00 0.00 C ATOM 142 CG2 ILE A 182 3.770 3.489 -2.421 1.00 0.00 C ATOM 143 CD1 ILE A 182 5.956 4.957 -0.696 1.00 0.00 C ATOM 0 H ILE A 182 4.970 1.587 0.799 1.00 0.00 H new ATOM 0 HA ILE A 182 2.569 2.868 0.137 1.00 0.00 H new ATOM 0 HB ILE A 182 5.215 2.521 -1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 182 3.852 5.033 -0.222 1.00 0.00 H new ATOM 0 HG13 ILE A 182 4.786 4.006 0.848 1.00 0.00 H new ATOM 0 HG21 ILE A 182 4.500 4.126 -2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 182 3.600 2.594 -3.019 1.00 0.00 H new ATOM 0 HG23 ILE A 182 2.832 4.033 -2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 182 6.194 5.821 -0.075 1.00 0.00 H new ATOM 0 HD12 ILE A 182 6.771 4.236 -0.643 1.00 0.00 H new ATOM 0 HD13 ILE A 182 5.823 5.279 -1.729 1.00 0.00 H new ATOM 155 N THR A 183 3.074 0.054 -1.401 1.00 0.00 N ATOM 156 CA THR A 183 2.451 -0.945 -2.253 1.00 0.00 C ATOM 157 C THR A 183 1.304 -1.636 -1.514 1.00 0.00 C ATOM 158 O THR A 183 0.263 -1.923 -2.103 1.00 0.00 O ATOM 159 CB THR A 183 3.539 -1.911 -2.726 1.00 0.00 C ATOM 160 OG1 THR A 183 3.218 -2.153 -4.093 1.00 0.00 O ATOM 161 CG2 THR A 183 3.426 -3.286 -2.066 1.00 0.00 C ATOM 0 H THR A 183 3.943 -0.245 -0.958 1.00 0.00 H new ATOM 0 HA THR A 183 2.000 -0.487 -3.133 1.00 0.00 H new ATOM 0 HB THR A 183 4.520 -1.486 -2.514 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.875 -2.769 -4.479 1.00 0.00 H new ATOM 0 HG21 THR A 183 4.221 -3.934 -2.436 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.518 -3.179 -0.985 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.458 -3.726 -2.306 1.00 0.00 H new ATOM 169 N ILE A 184 1.534 -1.884 -0.232 1.00 0.00 N ATOM 170 CA ILE A 184 0.532 -2.537 0.594 1.00 0.00 C ATOM 171 C ILE A 184 -0.605 -1.555 0.882 1.00 0.00 C ATOM 172 O ILE A 184 -1.722 -1.966 1.190 1.00 0.00 O ATOM 173 CB ILE A 184 1.175 -3.120 1.854 1.00 0.00 C ATOM 174 CG1 ILE A 184 0.575 -4.485 2.195 1.00 0.00 C ATOM 175 CG2 ILE A 184 1.072 -2.141 3.025 1.00 0.00 C ATOM 176 CD1 ILE A 184 1.536 -5.615 1.820 1.00 0.00 C ATOM 0 H ILE A 184 2.398 -1.645 0.254 1.00 0.00 H new ATOM 0 HA ILE A 184 0.095 -3.384 0.065 1.00 0.00 H new ATOM 0 HB ILE A 184 2.235 -3.275 1.655 1.00 0.00 H new ATOM 0 HG12 ILE A 184 0.351 -4.532 3.261 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.369 -4.614 1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.537 -2.580 3.908 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.583 -1.213 2.769 1.00 0.00 H new ATOM 0 HG23 ILE A 184 0.023 -1.932 3.233 1.00 0.00 H new ATOM 0 HD11 ILE A 184 1.085 -6.575 2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.739 -5.580 0.750 1.00 0.00 H new ATOM 0 HD13 ILE A 184 2.469 -5.496 2.370 1.00 0.00 H new ATOM 188 N LYS A 185 -0.281 -0.275 0.772 1.00 0.00 N ATOM 189 CA LYS A 185 -1.260 0.770 1.016 1.00 0.00 C ATOM 190 C LYS A 185 -2.617 0.329 0.464 1.00 0.00 C ATOM 191 O LYS A 185 -3.579 0.180 1.217 1.00 0.00 O ATOM 192 CB LYS A 185 -0.772 2.106 0.454 1.00 0.00 C ATOM 193 CG LYS A 185 -1.484 3.280 1.130 1.00 0.00 C ATOM 194 CD LYS A 185 -0.999 3.458 2.570 1.00 0.00 C ATOM 195 CE LYS A 185 -0.100 4.689 2.698 1.00 0.00 C ATOM 196 NZ LYS A 185 1.310 4.331 2.422 1.00 0.00 N ATOM 0 H LYS A 185 0.647 0.062 0.517 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.387 0.930 2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.304 2.195 0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.950 2.139 -0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.302 4.194 0.565 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.561 3.110 1.123 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -1.856 3.558 3.236 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -0.452 2.570 2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.429 5.461 2.002 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.186 5.107 3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 1.894 4.556 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.376 3.313 2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.651 4.871 1.602 1.00 0.00 H new ATOM 210 N GLN A 186 -2.651 0.133 -0.846 1.00 0.00 N ATOM 211 CA GLN A 186 -3.875 -0.288 -1.508 1.00 0.00 C ATOM 212 C GLN A 186 -4.577 -1.371 -0.687 1.00 0.00 C ATOM 213 O GLN A 186 -5.753 -1.236 -0.352 1.00 0.00 O ATOM 214 CB GLN A 186 -3.590 -0.775 -2.929 1.00 0.00 C ATOM 215 CG GLN A 186 -4.110 0.222 -3.966 1.00 0.00 C ATOM 216 CD GLN A 186 -5.640 0.249 -3.981 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.292 0.445 -2.969 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.173 0.042 -5.182 1.00 0.00 N ATOM 0 H GLN A 186 -1.851 0.258 -1.467 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.540 0.573 -1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.517 -0.915 -3.061 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.060 -1.746 -3.085 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -3.727 1.218 -3.742 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -3.738 -0.048 -4.954 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -5.568 -0.116 -5.988 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.187 0.041 -5.297 1.00 0.00 H new ATOM 227 N HIS A 187 -3.826 -2.421 -0.387 1.00 0.00 N ATOM 228 CA HIS A 187 -4.363 -3.527 0.388 1.00 0.00 C ATOM 229 C HIS A 187 -5.250 -2.985 1.511 1.00 0.00 C ATOM 230 O HIS A 187 -6.452 -3.242 1.535 1.00 0.00 O ATOM 231 CB HIS A 187 -3.236 -4.425 0.904 1.00 0.00 C ATOM 232 CG HIS A 187 -3.113 -4.453 2.408 1.00 0.00 C ATOM 233 ND1 HIS A 187 -4.001 -5.134 3.221 1.00 0.00 N ATOM 234 CD2 HIS A 187 -2.197 -3.876 3.239 1.00 0.00 C ATOM 235 CE1 HIS A 187 -3.628 -4.969 4.481 1.00 0.00 C ATOM 236 NE2 HIS A 187 -2.509 -4.187 4.490 1.00 0.00 N ATOM 0 H HIS A 187 -2.851 -2.529 -0.666 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.987 -4.154 -0.250 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -3.401 -5.441 0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.291 -4.086 0.479 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.359 -3.269 2.930 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -4.122 -5.381 5.349 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -1.997 -3.891 5.321 1.00 0.00 H new ATOM 245 N THR A 188 -4.622 -2.245 2.412 1.00 0.00 N ATOM 246 CA THR A 188 -5.339 -1.666 3.535 1.00 0.00 C ATOM 247 C THR A 188 -6.588 -0.928 3.046 1.00 0.00 C ATOM 248 O THR A 188 -7.607 -0.902 3.734 1.00 0.00 O ATOM 249 CB THR A 188 -4.367 -0.769 4.305 1.00 0.00 C ATOM 250 OG1 THR A 188 -3.992 -1.553 5.434 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.055 0.456 4.912 1.00 0.00 C ATOM 0 H THR A 188 -3.625 -2.033 2.387 1.00 0.00 H new ATOM 0 HA THR A 188 -5.700 -2.438 4.215 1.00 0.00 H new ATOM 0 HB THR A 188 -3.569 -0.443 3.638 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.536 -2.366 5.131 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.320 1.058 5.447 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.504 1.052 4.117 1.00 0.00 H new ATOM 0 HG23 THR A 188 -5.832 0.131 5.605 1.00 0.00 H new ATOM 259 N VAL A 189 -6.467 -0.347 1.862 1.00 0.00 N ATOM 260 CA VAL A 189 -7.573 0.389 1.273 1.00 0.00 C ATOM 261 C VAL A 189 -8.345 -0.532 0.325 1.00 0.00 C ATOM 262 O VAL A 189 -8.780 -0.105 -0.743 1.00 0.00 O ATOM 263 CB VAL A 189 -7.054 1.654 0.586 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.202 2.615 0.267 1.00 0.00 C ATOM 265 CG2 VAL A 189 -5.985 2.340 1.438 1.00 0.00 C ATOM 0 H VAL A 189 -5.620 -0.371 1.294 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.268 0.717 2.046 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.593 1.359 -0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -7.806 3.506 -0.221 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -8.914 2.124 -0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -8.705 2.901 1.191 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -5.633 3.236 0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -6.410 2.616 2.403 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.149 1.658 1.592 1.00 0.00 H new ATOM 275 N THR A 190 -8.491 -1.778 0.752 1.00 0.00 N ATOM 276 CA THR A 190 -9.204 -2.763 -0.046 1.00 0.00 C ATOM 277 C THR A 190 -10.415 -2.123 -0.726 1.00 0.00 C ATOM 278 O THR A 190 -10.432 -1.958 -1.945 1.00 0.00 O ATOM 279 CB THR A 190 -9.568 -3.935 0.867 1.00 0.00 C ATOM 280 OG1 THR A 190 -9.784 -3.331 2.139 1.00 0.00 O ATOM 281 CG2 THR A 190 -8.391 -4.884 1.100 1.00 0.00 C ATOM 0 H THR A 190 -8.129 -2.128 1.639 1.00 0.00 H new ATOM 0 HA THR A 190 -8.581 -3.144 -0.855 1.00 0.00 H new ATOM 0 HB THR A 190 -10.400 -4.489 0.431 1.00 0.00 H new ATOM 0 HG1 THR A 190 -10.027 -4.021 2.792 1.00 0.00 H new ATOM 0 HG21 THR A 190 -8.704 -5.698 1.754 1.00 0.00 H new ATOM 0 HG22 THR A 190 -8.059 -5.293 0.146 1.00 0.00 H new ATOM 0 HG23 THR A 190 -7.570 -4.338 1.566 1.00 0.00 H new ATOM 289 N THR A 191 -11.399 -1.779 0.092 1.00 0.00 N ATOM 290 CA THR A 191 -12.612 -1.160 -0.417 1.00 0.00 C ATOM 291 C THR A 191 -13.203 -0.210 0.626 1.00 0.00 C ATOM 292 O THR A 191 -14.380 0.142 0.554 1.00 0.00 O ATOM 293 CB THR A 191 -13.572 -2.275 -0.836 1.00 0.00 C ATOM 294 OG1 THR A 191 -13.615 -3.140 0.296 1.00 0.00 O ATOM 295 CG2 THR A 191 -12.999 -3.152 -1.952 1.00 0.00 C ATOM 0 H THR A 191 -11.382 -1.917 1.102 1.00 0.00 H new ATOM 0 HA THR A 191 -12.405 -0.544 -1.292 1.00 0.00 H new ATOM 0 HB THR A 191 -14.515 -1.837 -1.165 1.00 0.00 H new ATOM 0 HG1 THR A 191 -14.217 -3.891 0.111 1.00 0.00 H new ATOM 0 HG21 THR A 191 -13.720 -3.927 -2.212 1.00 0.00 H new ATOM 0 HG22 THR A 191 -12.795 -2.538 -2.829 1.00 0.00 H new ATOM 0 HG23 THR A 191 -12.074 -3.616 -1.611 1.00 0.00 H new ATOM 303 N THR A 192 -12.360 0.179 1.572 1.00 0.00 N ATOM 304 CA THR A 192 -12.785 1.081 2.629 1.00 0.00 C ATOM 305 C THR A 192 -13.269 2.406 2.036 1.00 0.00 C ATOM 306 O THR A 192 -14.454 2.727 2.110 1.00 0.00 O ATOM 307 CB THR A 192 -11.621 1.242 3.608 1.00 0.00 C ATOM 308 OG1 THR A 192 -10.843 0.064 3.419 1.00 0.00 O ATOM 309 CG2 THR A 192 -12.070 1.163 5.069 1.00 0.00 C ATOM 0 H THR A 192 -11.385 -0.114 1.628 1.00 0.00 H new ATOM 0 HA THR A 192 -13.636 0.677 3.177 1.00 0.00 H new ATOM 0 HB THR A 192 -11.127 2.198 3.431 1.00 0.00 H new ATOM 0 HG1 THR A 192 -10.065 0.087 4.015 1.00 0.00 H new ATOM 0 HG21 THR A 192 -11.206 1.283 5.722 1.00 0.00 H new ATOM 0 HG22 THR A 192 -12.791 1.955 5.271 1.00 0.00 H new ATOM 0 HG23 THR A 192 -12.534 0.194 5.255 1.00 0.00 H new ATOM 317 N THR A 193 -12.327 3.139 1.461 1.00 0.00 N ATOM 318 CA THR A 193 -12.642 4.422 0.856 1.00 0.00 C ATOM 319 C THR A 193 -13.445 4.221 -0.432 1.00 0.00 C ATOM 320 O THR A 193 -12.989 3.545 -1.352 1.00 0.00 O ATOM 321 CB THR A 193 -11.330 5.180 0.642 1.00 0.00 C ATOM 322 OG1 THR A 193 -10.370 4.152 0.408 1.00 0.00 O ATOM 323 CG2 THR A 193 -10.837 5.866 1.918 1.00 0.00 C ATOM 0 H THR A 193 -11.345 2.869 1.401 1.00 0.00 H new ATOM 0 HA THR A 193 -13.277 5.021 1.508 1.00 0.00 H new ATOM 0 HB THR A 193 -11.464 5.925 -0.143 1.00 0.00 H new ATOM 0 HG1 THR A 193 -10.207 4.070 -0.555 1.00 0.00 H new ATOM 0 HG21 THR A 193 -9.903 6.390 1.712 1.00 0.00 H new ATOM 0 HG22 THR A 193 -11.586 6.580 2.260 1.00 0.00 H new ATOM 0 HG23 THR A 193 -10.670 5.117 2.692 1.00 0.00 H new ATOM 331 N LYS A 194 -14.625 4.822 -0.454 1.00 0.00 N ATOM 332 CA LYS A 194 -15.495 4.719 -1.613 1.00 0.00 C ATOM 333 C LYS A 194 -15.439 3.290 -2.162 1.00 0.00 C ATOM 334 O LYS A 194 -14.731 3.022 -3.131 1.00 0.00 O ATOM 335 CB LYS A 194 -15.140 5.788 -2.648 1.00 0.00 C ATOM 336 CG LYS A 194 -15.837 7.113 -2.327 1.00 0.00 C ATOM 337 CD LYS A 194 -16.258 7.834 -3.610 1.00 0.00 C ATOM 338 CE LYS A 194 -16.257 9.352 -3.409 1.00 0.00 C ATOM 339 NZ LYS A 194 -16.420 10.046 -4.707 1.00 0.00 N ATOM 0 H LYS A 194 -14.999 5.382 0.312 1.00 0.00 H new ATOM 0 HA LYS A 194 -16.530 4.914 -1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -14.060 5.936 -2.668 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -15.434 5.449 -3.642 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -16.713 6.926 -1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -15.167 7.750 -1.750 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -15.578 7.570 -4.420 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -17.253 7.503 -3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -17.064 9.636 -2.734 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -15.324 9.662 -2.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -16.417 11.075 -4.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -15.636 9.788 -5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -17.322 9.763 -5.141 1.00 0.00 H new ATOM 353 N GLY A 195 -16.195 2.413 -1.517 1.00 0.00 N ATOM 354 CA GLY A 195 -16.239 1.020 -1.928 1.00 0.00 C ATOM 355 C GLY A 195 -16.311 0.900 -3.452 1.00 0.00 C ATOM 356 O GLY A 195 -16.623 -0.166 -3.980 1.00 0.00 O ATOM 0 H GLY A 195 -16.781 2.640 -0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -15.354 0.500 -1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -17.105 0.532 -1.480 1.00 0.00 H new TER 360 GLY A 195