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= -5.68! C(o=-4.9!,f=-3.6!) USER MOD Set 1.2: A 188 THR OG1 : rot 69:sc= 0.755 USER MOD Single : A 173 ASN : amide:sc= -0.0898 X(o=-0.09,f=-0.55) USER MOD Single : A 174 ASN : amide:sc= -0.344 K(o=-0.34,f=-2.1) USER MOD Single : A 177 HIS : no HD1:sc= -0.176 X(o=-0.18,f=0.039) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0156 X(o=-0.016,f=-0.11) 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= -1 K(o=-1,f=-4.8!) USER MOD Single : A 190 THR OG1 : rot -99:sc= 0.853 USER MOD Single : A 191 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 180:sc= 0 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 17.600 0.313 0.737 1.00 0.00 N ATOM 2 CA ASN A 173 16.704 -0.580 1.452 1.00 0.00 C ATOM 3 C ASN A 173 15.482 0.207 1.930 1.00 0.00 C ATOM 4 O ASN A 173 14.348 -0.146 1.609 1.00 0.00 O ATOM 5 CB ASN A 173 17.390 -1.180 2.682 1.00 0.00 C ATOM 6 CG ASN A 173 17.398 -2.709 2.614 1.00 0.00 C ATOM 7 OD1 ASN A 173 16.467 -3.339 2.138 1.00 0.00 O ATOM 8 ND2 ASN A 173 18.496 -3.267 3.115 1.00 0.00 N ATOM 0 HA ASN A 173 16.414 -1.382 0.773 1.00 0.00 H new ATOM 0 HB2 ASN A 173 18.413 -0.810 2.749 1.00 0.00 H new ATOM 0 HB3 ASN A 173 16.874 -0.855 3.585 1.00 0.00 H new ATOM 0 HD21 ASN A 173 18.597 -4.282 3.116 1.00 0.00 H new ATOM 0 HD22 ASN A 173 19.237 -2.680 3.498 1.00 0.00 H new ATOM 15 N ASN A 174 15.754 1.258 2.688 1.00 0.00 N ATOM 16 CA ASN A 174 14.690 2.097 3.214 1.00 0.00 C ATOM 17 C ASN A 174 13.750 2.494 2.074 1.00 0.00 C ATOM 18 O ASN A 174 12.558 2.194 2.116 1.00 0.00 O ATOM 19 CB ASN A 174 15.253 3.380 3.829 1.00 0.00 C ATOM 20 CG ASN A 174 16.434 3.073 4.753 1.00 0.00 C ATOM 21 OD1 ASN A 174 16.653 1.946 5.169 1.00 0.00 O ATOM 22 ND2 ASN A 174 17.179 4.133 5.050 1.00 0.00 N ATOM 0 H ASN A 174 16.696 1.548 2.951 1.00 0.00 H new ATOM 0 HA ASN A 174 14.162 1.531 3.981 1.00 0.00 H new ATOM 0 HB2 ASN A 174 15.573 4.057 3.037 1.00 0.00 H new ATOM 0 HB3 ASN A 174 14.471 3.892 4.390 1.00 0.00 H new ATOM 0 HD21 ASN A 174 17.990 4.032 5.660 1.00 0.00 H new ATOM 0 HD22 ASN A 174 16.940 5.048 4.668 1.00 0.00 H new ATOM 29 N PHE A 175 14.322 3.161 1.082 1.00 0.00 N ATOM 30 CA PHE A 175 13.549 3.601 -0.067 1.00 0.00 C ATOM 31 C PHE A 175 12.520 2.544 -0.474 1.00 0.00 C ATOM 32 O PHE A 175 11.345 2.855 -0.657 1.00 0.00 O ATOM 33 CB PHE A 175 14.536 3.805 -1.218 1.00 0.00 C ATOM 34 CG PHE A 175 13.873 3.922 -2.592 1.00 0.00 C ATOM 35 CD1 PHE A 175 12.993 4.930 -2.839 1.00 0.00 C ATOM 36 CD2 PHE A 175 14.165 3.020 -3.567 1.00 0.00 C ATOM 37 CE1 PHE A 175 12.379 5.038 -4.114 1.00 0.00 C ATOM 38 CE2 PHE A 175 13.551 3.128 -4.842 1.00 0.00 C ATOM 39 CZ PHE A 175 12.670 4.136 -5.089 1.00 0.00 C ATOM 0 H PHE A 175 15.311 3.407 1.050 1.00 0.00 H new ATOM 0 HA PHE A 175 13.011 4.518 0.175 1.00 0.00 H new ATOM 0 HB2 PHE A 175 15.118 4.707 -1.029 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.237 2.971 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 175 12.762 5.647 -2.065 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.865 2.221 -3.371 1.00 0.00 H new ATOM 0 HE1 PHE A 175 11.680 5.837 -4.310 1.00 0.00 H new ATOM 0 HE2 PHE A 175 13.783 2.411 -5.616 1.00 0.00 H new ATOM 0 HZ PHE A 175 12.202 4.219 -6.059 1.00 0.00 H new ATOM 49 N VAL A 176 13.001 1.316 -0.603 1.00 0.00 N ATOM 50 CA VAL A 176 12.139 0.211 -0.986 1.00 0.00 C ATOM 51 C VAL A 176 11.086 -0.009 0.103 1.00 0.00 C ATOM 52 O VAL A 176 9.895 -0.094 -0.189 1.00 0.00 O ATOM 53 CB VAL A 176 12.980 -1.036 -1.265 1.00 0.00 C ATOM 54 CG1 VAL A 176 12.166 -2.311 -1.027 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.549 -1.007 -2.685 1.00 0.00 C ATOM 0 H VAL A 176 13.977 1.062 -0.449 1.00 0.00 H new ATOM 0 HA VAL A 176 11.609 0.442 -1.910 1.00 0.00 H new ATOM 0 HB VAL A 176 13.818 -1.038 -0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.787 -3.183 -1.232 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.831 -2.340 0.010 1.00 0.00 H new ATOM 0 HG13 VAL A 176 11.300 -2.319 -1.689 1.00 0.00 H new ATOM 0 HG21 VAL A 176 14.143 -1.905 -2.857 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.731 -0.969 -3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.179 -0.126 -2.806 1.00 0.00 H new ATOM 65 N HIS A 177 11.565 -0.094 1.336 1.00 0.00 N ATOM 66 CA HIS A 177 10.681 -0.303 2.469 1.00 0.00 C ATOM 67 C HIS A 177 9.500 0.666 2.384 1.00 0.00 C ATOM 68 O HIS A 177 8.389 0.335 2.794 1.00 0.00 O ATOM 69 CB HIS A 177 11.450 -0.186 3.787 1.00 0.00 C ATOM 70 CG HIS A 177 10.827 -0.951 4.931 1.00 0.00 C ATOM 71 ND1 HIS A 177 11.567 -1.451 5.988 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.529 -1.293 5.172 1.00 0.00 C ATOM 73 CE1 HIS A 177 10.741 -2.066 6.822 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.479 -1.967 6.314 1.00 0.00 N ATOM 0 H HIS A 177 12.554 -0.022 1.574 1.00 0.00 H new ATOM 0 HA HIS A 177 10.279 -1.316 2.439 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.468 -0.545 3.635 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.521 0.866 4.063 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.685 -1.056 4.541 1.00 0.00 H new ATOM 0 HE1 HIS A 177 11.018 -2.559 7.742 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.635 -2.348 6.742 1.00 0.00 H new ATOM 83 N ASP A 178 9.781 1.845 1.848 1.00 0.00 N ATOM 84 CA ASP A 178 8.757 2.865 1.704 1.00 0.00 C ATOM 85 C ASP A 178 7.796 2.462 0.583 1.00 0.00 C ATOM 86 O ASP A 178 6.582 2.605 0.720 1.00 0.00 O ATOM 87 CB ASP A 178 9.372 4.217 1.335 1.00 0.00 C ATOM 88 CG ASP A 178 8.600 5.437 1.839 1.00 0.00 C ATOM 89 OD1 ASP A 178 7.599 5.789 1.178 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.028 5.993 2.874 1.00 0.00 O ATOM 0 H ASP A 178 10.704 2.116 1.508 1.00 0.00 H new ATOM 0 HA ASP A 178 8.235 2.955 2.657 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.386 4.258 1.732 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.452 4.279 0.250 1.00 0.00 H new ATOM 95 N CYS A 179 8.376 1.966 -0.499 1.00 0.00 N ATOM 96 CA CYS A 179 7.587 1.541 -1.644 1.00 0.00 C ATOM 97 C CYS A 179 6.709 0.364 -1.211 1.00 0.00 C ATOM 98 O CYS A 179 5.532 0.302 -1.561 1.00 0.00 O ATOM 99 CB CYS A 179 8.471 1.183 -2.840 1.00 0.00 C ATOM 100 SG CYS A 179 7.824 1.979 -4.355 1.00 0.00 S ATOM 0 H CYS A 179 9.383 1.848 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 179 6.954 2.363 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.495 1.509 -2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.499 0.101 -2.971 1.00 0.00 H new ATOM 0 HG CYS A 179 8.583 1.671 -5.365 1.00 0.00 H new ATOM 106 N VAL A 180 7.316 -0.538 -0.455 1.00 0.00 N ATOM 107 CA VAL A 180 6.604 -1.710 0.029 1.00 0.00 C ATOM 108 C VAL A 180 5.270 -1.275 0.638 1.00 0.00 C ATOM 109 O VAL A 180 4.216 -1.471 0.035 1.00 0.00 O ATOM 110 CB VAL A 180 7.484 -2.487 1.010 1.00 0.00 C ATOM 111 CG1 VAL A 180 6.647 -3.073 2.150 1.00 0.00 C ATOM 112 CG2 VAL A 180 8.272 -3.582 0.291 1.00 0.00 C ATOM 0 H VAL A 180 8.292 -0.482 -0.165 1.00 0.00 H new ATOM 0 HA VAL A 180 6.380 -2.388 -0.794 1.00 0.00 H new ATOM 0 HB VAL A 180 8.200 -1.789 1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 180 7.296 -3.621 2.834 1.00 0.00 H new ATOM 0 HG12 VAL A 180 6.151 -2.266 2.689 1.00 0.00 H new ATOM 0 HG13 VAL A 180 5.898 -3.750 1.740 1.00 0.00 H new ATOM 0 HG21 VAL A 180 8.889 -4.119 1.011 1.00 0.00 H new ATOM 0 HG22 VAL A 180 7.579 -4.277 -0.183 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.910 -3.132 -0.469 1.00 0.00 H new ATOM 122 N ASN A 181 5.358 -0.692 1.824 1.00 0.00 N ATOM 123 CA ASN A 181 4.171 -0.227 2.520 1.00 0.00 C ATOM 124 C ASN A 181 3.326 0.622 1.569 1.00 0.00 C ATOM 125 O ASN A 181 2.109 0.458 1.499 1.00 0.00 O ATOM 126 CB ASN A 181 4.542 0.640 3.725 1.00 0.00 C ATOM 127 CG ASN A 181 3.551 0.440 4.872 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.346 0.543 4.710 1.00 0.00 O ATOM 129 ND2 ASN A 181 4.122 0.147 6.036 1.00 0.00 N ATOM 0 H ASN A 181 6.234 -0.531 2.321 1.00 0.00 H new ATOM 0 HA ASN A 181 3.618 -1.102 2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.548 0.389 4.061 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.556 1.690 3.431 1.00 0.00 H new ATOM 0 HD21 ASN A 181 3.545 -0.007 6.863 1.00 0.00 H new ATOM 0 HD22 ASN A 181 5.137 0.076 6.102 1.00 0.00 H new ATOM 136 N ILE A 182 4.005 1.510 0.858 1.00 0.00 N ATOM 137 CA ILE A 182 3.332 2.385 -0.087 1.00 0.00 C ATOM 138 C ILE A 182 2.482 1.542 -1.040 1.00 0.00 C ATOM 139 O ILE A 182 1.429 1.985 -1.495 1.00 0.00 O ATOM 140 CB ILE A 182 4.345 3.284 -0.799 1.00 0.00 C ATOM 141 CG1 ILE A 182 4.777 4.444 0.101 1.00 0.00 C ATOM 142 CG2 ILE A 182 3.795 3.774 -2.141 1.00 0.00 C ATOM 143 CD1 ILE A 182 3.693 5.520 0.168 1.00 0.00 C ATOM 0 H ILE A 182 5.015 1.642 0.917 1.00 0.00 H new ATOM 0 HA ILE A 182 2.653 3.059 0.435 1.00 0.00 H new ATOM 0 HB ILE A 182 5.236 2.693 -1.012 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.987 4.072 1.104 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.702 4.878 -0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 182 4.534 4.411 -2.627 1.00 0.00 H new ATOM 0 HG22 ILE A 182 3.578 2.918 -2.780 1.00 0.00 H new ATOM 0 HG23 ILE A 182 2.880 4.343 -1.974 1.00 0.00 H new ATOM 0 HD11 ILE A 182 4.026 6.332 0.814 1.00 0.00 H new ATOM 0 HD12 ILE A 182 3.502 5.907 -0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 182 2.777 5.089 0.571 1.00 0.00 H new ATOM 155 N THR A 183 2.970 0.341 -1.313 1.00 0.00 N ATOM 156 CA THR A 183 2.268 -0.567 -2.203 1.00 0.00 C ATOM 157 C THR A 183 1.129 -1.268 -1.460 1.00 0.00 C ATOM 158 O THR A 183 0.053 -1.472 -2.018 1.00 0.00 O ATOM 159 CB THR A 183 3.294 -1.537 -2.794 1.00 0.00 C ATOM 160 OG1 THR A 183 2.905 -1.664 -4.159 1.00 0.00 O ATOM 161 CG2 THR A 183 3.153 -2.953 -2.232 1.00 0.00 C ATOM 0 H THR A 183 3.843 -0.024 -0.933 1.00 0.00 H new ATOM 0 HA THR A 183 1.796 -0.029 -3.025 1.00 0.00 H new ATOM 0 HB THR A 183 4.300 -1.167 -2.595 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.518 -2.275 -4.619 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.904 -3.600 -2.684 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.295 -2.931 -1.152 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.159 -3.337 -2.459 1.00 0.00 H new ATOM 169 N ILE A 184 1.405 -1.615 -0.211 1.00 0.00 N ATOM 170 CA ILE A 184 0.416 -2.287 0.615 1.00 0.00 C ATOM 171 C ILE A 184 -0.678 -1.292 1.006 1.00 0.00 C ATOM 172 O ILE A 184 -1.798 -1.687 1.322 1.00 0.00 O ATOM 173 CB ILE A 184 1.088 -2.964 1.810 1.00 0.00 C ATOM 174 CG1 ILE A 184 0.415 -4.299 2.134 1.00 0.00 C ATOM 175 CG2 ILE A 184 1.121 -2.031 3.022 1.00 0.00 C ATOM 176 CD1 ILE A 184 1.297 -5.475 1.713 1.00 0.00 C ATOM 0 H ILE A 184 2.299 -1.443 0.249 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.068 -3.087 0.055 1.00 0.00 H new ATOM 0 HB ILE A 184 2.122 -3.181 1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 184 0.211 -4.357 3.203 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.546 -4.359 1.623 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.604 -2.537 3.858 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.680 -1.129 2.772 1.00 0.00 H new ATOM 0 HG23 ILE A 184 0.103 -1.761 3.301 1.00 0.00 H new ATOM 0 HD11 ILE A 184 0.795 -6.412 1.955 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.479 -5.427 0.639 1.00 0.00 H new ATOM 0 HD13 ILE A 184 2.247 -5.425 2.244 1.00 0.00 H new ATOM 188 N LYS A 185 -0.314 -0.018 0.971 1.00 0.00 N ATOM 189 CA LYS A 185 -1.251 1.038 1.318 1.00 0.00 C ATOM 190 C LYS A 185 -2.638 0.678 0.786 1.00 0.00 C ATOM 191 O LYS A 185 -3.580 0.508 1.559 1.00 0.00 O ATOM 192 CB LYS A 185 -0.736 2.393 0.829 1.00 0.00 C ATOM 193 CG LYS A 185 -1.388 3.540 1.602 1.00 0.00 C ATOM 194 CD LYS A 185 -0.408 4.153 2.604 1.00 0.00 C ATOM 195 CE LYS A 185 -0.966 5.450 3.194 1.00 0.00 C ATOM 196 NZ LYS A 185 0.130 6.299 3.710 1.00 0.00 N ATOM 0 H LYS A 185 0.616 0.307 0.708 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.339 1.129 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.347 2.439 0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.944 2.502 -0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.728 4.306 0.905 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.270 3.174 2.128 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.209 3.441 3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.544 4.353 2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.525 5.992 2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -1.665 5.219 3.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -0.267 7.175 4.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.647 5.786 4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.782 6.534 2.934 1.00 0.00 H new ATOM 210 N GLN A 186 -2.722 0.570 -0.532 1.00 0.00 N ATOM 211 CA GLN A 186 -3.980 0.234 -1.177 1.00 0.00 C ATOM 212 C GLN A 186 -4.675 -0.903 -0.425 1.00 0.00 C ATOM 213 O GLN A 186 -5.851 -0.795 -0.080 1.00 0.00 O ATOM 214 CB GLN A 186 -3.761 -0.135 -2.646 1.00 0.00 C ATOM 215 CG GLN A 186 -4.287 0.964 -3.572 1.00 0.00 C ATOM 216 CD GLN A 186 -5.814 1.037 -3.524 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.422 1.190 -2.477 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.399 0.918 -4.713 1.00 0.00 N ATOM 0 H GLN A 186 -1.939 0.709 -1.171 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.626 1.111 -1.148 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.698 -0.293 -2.830 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.266 -1.075 -2.868 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -3.864 1.925 -3.279 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -3.961 0.771 -4.594 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -5.831 0.792 -5.551 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.416 0.953 -4.787 1.00 0.00 H new ATOM 227 N HIS A 187 -3.918 -1.965 -0.191 1.00 0.00 N ATOM 228 CA HIS A 187 -4.447 -3.120 0.515 1.00 0.00 C ATOM 229 C HIS A 187 -5.320 -2.652 1.682 1.00 0.00 C ATOM 230 O HIS A 187 -6.518 -2.928 1.714 1.00 0.00 O ATOM 231 CB HIS A 187 -3.316 -4.051 0.956 1.00 0.00 C ATOM 232 CG HIS A 187 -3.172 -4.176 2.454 1.00 0.00 C ATOM 233 ND1 HIS A 187 -4.047 -4.912 3.233 1.00 0.00 N ATOM 234 CD2 HIS A 187 -2.246 -3.650 3.307 1.00 0.00 C ATOM 235 CE1 HIS A 187 -3.656 -4.827 4.496 1.00 0.00 C ATOM 236 NE2 HIS A 187 -2.540 -4.045 4.540 1.00 0.00 N ATOM 0 H HIS A 187 -2.943 -2.050 -0.478 1.00 0.00 H new ATOM 0 HA HIS A 187 -5.079 -3.703 -0.155 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -3.489 -5.041 0.534 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.377 -3.687 0.540 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.415 -3.020 3.027 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -4.137 -5.295 5.342 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -2.017 -3.803 5.382 1.00 0.00 H new ATOM 245 N THR A 188 -4.685 -1.953 2.611 1.00 0.00 N ATOM 246 CA THR A 188 -5.388 -1.445 3.777 1.00 0.00 C ATOM 247 C THR A 188 -6.593 -0.606 3.348 1.00 0.00 C ATOM 248 O THR A 188 -7.600 -0.554 4.053 1.00 0.00 O ATOM 249 CB THR A 188 -4.384 -0.673 4.635 1.00 0.00 C ATOM 250 OG1 THR A 188 -4.006 -1.602 5.647 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.036 0.476 5.408 1.00 0.00 C ATOM 0 H THR A 188 -3.691 -1.726 2.580 1.00 0.00 H new ATOM 0 HA THR A 188 -5.795 -2.257 4.380 1.00 0.00 H new ATOM 0 HB THR A 188 -3.591 -0.279 4.000 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.475 -2.322 5.248 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.280 0.991 6.001 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.487 1.177 4.706 1.00 0.00 H new ATOM 0 HG23 THR A 188 -5.807 0.079 6.069 1.00 0.00 H new ATOM 259 N VAL A 189 -6.452 0.030 2.194 1.00 0.00 N ATOM 260 CA VAL A 189 -7.516 0.864 1.663 1.00 0.00 C ATOM 261 C VAL A 189 -8.280 0.087 0.589 1.00 0.00 C ATOM 262 O VAL A 189 -8.485 0.586 -0.516 1.00 0.00 O ATOM 263 CB VAL A 189 -6.940 2.184 1.150 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.042 3.230 0.969 1.00 0.00 C ATOM 265 CG2 VAL A 189 -5.841 2.701 2.079 1.00 0.00 C ATOM 0 H VAL A 189 -5.616 -0.016 1.612 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.228 1.119 2.448 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.492 1.997 0.174 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -7.605 4.159 0.603 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -8.775 2.866 0.249 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -8.532 3.411 1.926 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -5.449 3.641 1.691 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -6.253 2.864 3.075 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.037 1.967 2.135 1.00 0.00 H new ATOM 275 N THR A 190 -8.680 -1.124 0.952 1.00 0.00 N ATOM 276 CA THR A 190 -9.416 -1.975 0.032 1.00 0.00 C ATOM 277 C THR A 190 -10.899 -1.603 0.033 1.00 0.00 C ATOM 278 O THR A 190 -11.302 -0.637 -0.614 1.00 0.00 O ATOM 279 CB THR A 190 -9.154 -3.431 0.423 1.00 0.00 C ATOM 280 OG1 THR A 190 -8.865 -3.370 1.817 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.870 -3.983 -0.200 1.00 0.00 C ATOM 0 H THR A 190 -8.508 -1.535 1.870 1.00 0.00 H new ATOM 0 HA THR A 190 -9.078 -1.833 -0.995 1.00 0.00 H new ATOM 0 HB THR A 190 -10.000 -4.046 0.116 1.00 0.00 H new ATOM 0 HG1 THR A 190 -7.895 -3.399 1.951 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.732 -5.019 0.109 1.00 0.00 H new ATOM 0 HG22 THR A 190 -7.943 -3.936 -1.287 1.00 0.00 H new ATOM 0 HG23 THR A 190 -7.019 -3.388 0.133 1.00 0.00 H new ATOM 289 N THR A 191 -11.673 -2.390 0.766 1.00 0.00 N ATOM 290 CA THR A 191 -13.104 -2.155 0.860 1.00 0.00 C ATOM 291 C THR A 191 -13.382 -0.705 1.261 1.00 0.00 C ATOM 292 O THR A 191 -14.478 -0.194 1.038 1.00 0.00 O ATOM 293 CB THR A 191 -13.688 -3.178 1.837 1.00 0.00 C ATOM 294 OG1 THR A 191 -14.043 -4.284 1.010 1.00 0.00 O ATOM 295 CG2 THR A 191 -15.018 -2.720 2.438 1.00 0.00 C ATOM 0 H THR A 191 -11.336 -3.191 1.300 1.00 0.00 H new ATOM 0 HA THR A 191 -13.591 -2.291 -0.106 1.00 0.00 H new ATOM 0 HB THR A 191 -12.973 -3.365 2.638 1.00 0.00 H new ATOM 0 HG1 THR A 191 -14.429 -4.995 1.563 1.00 0.00 H new ATOM 0 HG21 THR A 191 -15.389 -3.482 3.124 1.00 0.00 H new ATOM 0 HG22 THR A 191 -14.870 -1.786 2.979 1.00 0.00 H new ATOM 0 HG23 THR A 191 -15.744 -2.566 1.640 1.00 0.00 H new ATOM 303 N THR A 192 -12.370 -0.083 1.847 1.00 0.00 N ATOM 304 CA THR A 192 -12.491 1.299 2.281 1.00 0.00 C ATOM 305 C THR A 192 -12.676 2.223 1.076 1.00 0.00 C ATOM 306 O THR A 192 -13.521 3.115 1.098 1.00 0.00 O ATOM 307 CB THR A 192 -11.260 1.639 3.124 1.00 0.00 C ATOM 308 OG1 THR A 192 -11.783 1.849 4.433 1.00 0.00 O ATOM 309 CG2 THR A 192 -10.647 2.989 2.747 1.00 0.00 C ATOM 0 H THR A 192 -11.462 -0.510 2.032 1.00 0.00 H new ATOM 0 HA THR A 192 -13.377 1.443 2.900 1.00 0.00 H new ATOM 0 HB THR A 192 -10.512 0.855 3.006 1.00 0.00 H new ATOM 0 HG1 THR A 192 -11.051 2.073 5.045 1.00 0.00 H new ATOM 0 HG21 THR A 192 -9.777 3.182 3.375 1.00 0.00 H new ATOM 0 HG22 THR A 192 -10.342 2.971 1.701 1.00 0.00 H new ATOM 0 HG23 THR A 192 -11.384 3.778 2.897 1.00 0.00 H new ATOM 317 N THR A 193 -11.871 1.976 0.052 1.00 0.00 N ATOM 318 CA THR A 193 -11.935 2.774 -1.160 1.00 0.00 C ATOM 319 C THR A 193 -13.036 2.251 -2.085 1.00 0.00 C ATOM 320 O THR A 193 -13.487 1.117 -1.938 1.00 0.00 O ATOM 321 CB THR A 193 -10.547 2.770 -1.803 1.00 0.00 C ATOM 322 OG1 THR A 193 -10.187 4.147 -1.861 1.00 0.00 O ATOM 323 CG2 THR A 193 -10.582 2.332 -3.269 1.00 0.00 C ATOM 0 H THR A 193 -11.171 1.234 0.038 1.00 0.00 H new ATOM 0 HA THR A 193 -12.203 3.807 -0.940 1.00 0.00 H new ATOM 0 HB THR A 193 -9.889 2.107 -1.241 1.00 0.00 H new ATOM 0 HG1 THR A 193 -9.298 4.236 -2.264 1.00 0.00 H new ATOM 0 HG21 THR A 193 -9.571 2.347 -3.677 1.00 0.00 H new ATOM 0 HG22 THR A 193 -10.986 1.322 -3.337 1.00 0.00 H new ATOM 0 HG23 THR A 193 -11.213 3.015 -3.838 1.00 0.00 H new ATOM 331 N LYS A 194 -13.435 3.104 -3.017 1.00 0.00 N ATOM 332 CA LYS A 194 -14.474 2.742 -3.966 1.00 0.00 C ATOM 333 C LYS A 194 -15.783 2.497 -3.215 1.00 0.00 C ATOM 334 O LYS A 194 -16.655 3.364 -3.179 1.00 0.00 O ATOM 335 CB LYS A 194 -14.026 1.557 -4.824 1.00 0.00 C ATOM 336 CG LYS A 194 -14.280 1.828 -6.309 1.00 0.00 C ATOM 337 CD LYS A 194 -14.573 0.528 -7.061 1.00 0.00 C ATOM 338 CE LYS A 194 -13.930 0.542 -8.449 1.00 0.00 C ATOM 339 NZ LYS A 194 -14.248 -0.706 -9.180 1.00 0.00 N ATOM 0 H LYS A 194 -13.058 4.044 -3.135 1.00 0.00 H new ATOM 0 HA LYS A 194 -14.655 3.560 -4.663 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -12.965 1.366 -4.662 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -14.562 0.659 -4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -15.121 2.513 -6.419 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -13.410 2.318 -6.747 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -14.195 -0.320 -6.490 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -15.650 0.394 -7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -14.288 1.403 -9.014 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -12.849 0.650 -8.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -13.804 -0.680 -10.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -13.885 -1.522 -8.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -15.279 -0.793 -9.286 1.00 0.00 H new ATOM 353 N GLY A 195 -15.880 1.310 -2.632 1.00 0.00 N ATOM 354 CA GLY A 195 -17.069 0.940 -1.883 1.00 0.00 C ATOM 355 C GLY A 195 -18.336 1.215 -2.694 1.00 0.00 C ATOM 356 O GLY A 195 -19.436 1.248 -2.142 1.00 0.00 O ATOM 0 H GLY A 195 -15.155 0.593 -2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -17.023 -0.117 -1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -17.103 1.499 -0.948 1.00 0.00 H new TER 360 GLY A 195