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 191 THR OG1 : rot 180:sc= -0.313 USER MOD Set 1.2: A 192 THR OG1 : rot 111:sc= 1.27 USER MOD Single : A 173 ASN : amide:sc= -0.0227 X(o=-0.023,f=-0.23) USER MOD Single : A 174 ASN : amide:sc=-0.00769 X(o=-0.0077,f=-0.0061) USER MOD Single : A 177 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.029) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -1.66 K(o=-1.7,f=-0.094) 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= -0.242 X(o=-0.24,f=-0.46) USER MOD Single : A 187 HIS : no HD1:sc= -3.39 K(o=-3.4,f=-1.2) 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 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 16.588 -2.141 3.077 1.00 0.00 N ATOM 2 CA ASN A 173 15.377 -2.657 3.694 1.00 0.00 C ATOM 3 C ASN A 173 14.346 -1.532 3.800 1.00 0.00 C ATOM 4 O ASN A 173 13.216 -1.676 3.338 1.00 0.00 O ATOM 5 CB ASN A 173 15.656 -3.178 5.105 1.00 0.00 C ATOM 6 CG ASN A 173 15.267 -4.652 5.231 1.00 0.00 C ATOM 7 OD1 ASN A 173 15.552 -5.472 4.373 1.00 0.00 O ATOM 8 ND2 ASN A 173 14.602 -4.943 6.345 1.00 0.00 N ATOM 0 HA ASN A 173 15.005 -3.474 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 173 16.713 -3.056 5.339 1.00 0.00 H new ATOM 0 HB3 ASN A 173 15.098 -2.587 5.832 1.00 0.00 H new ATOM 0 HD21 ASN A 173 14.298 -5.900 6.522 1.00 0.00 H new ATOM 0 HD22 ASN A 173 14.396 -4.209 7.022 1.00 0.00 H new ATOM 15 N ASN A 174 14.773 -0.438 4.412 1.00 0.00 N ATOM 16 CA ASN A 174 13.899 0.712 4.586 1.00 0.00 C ATOM 17 C ASN A 174 13.331 1.124 3.227 1.00 0.00 C ATOM 18 O ASN A 174 12.115 1.157 3.043 1.00 0.00 O ATOM 19 CB ASN A 174 14.667 1.905 5.159 1.00 0.00 C ATOM 20 CG ASN A 174 13.753 3.123 5.312 1.00 0.00 C ATOM 21 OD1 ASN A 174 12.683 3.058 5.893 1.00 0.00 O ATOM 22 ND2 ASN A 174 14.235 4.232 4.760 1.00 0.00 N ATOM 0 H ASN A 174 15.712 -0.322 4.794 1.00 0.00 H new ATOM 0 HA ASN A 174 13.103 0.431 5.276 1.00 0.00 H new ATOM 0 HB2 ASN A 174 15.089 1.639 6.128 1.00 0.00 H new ATOM 0 HB3 ASN A 174 15.502 2.153 4.504 1.00 0.00 H new ATOM 0 HD21 ASN A 174 13.701 5.100 4.808 1.00 0.00 H new ATOM 0 HD22 ASN A 174 15.139 4.215 4.288 1.00 0.00 H new ATOM 29 N PHE A 175 14.237 1.428 2.310 1.00 0.00 N ATOM 30 CA PHE A 175 13.841 1.837 0.973 1.00 0.00 C ATOM 31 C PHE A 175 12.648 1.016 0.480 1.00 0.00 C ATOM 32 O PHE A 175 11.609 1.573 0.129 1.00 0.00 O ATOM 33 CB PHE A 175 15.037 1.580 0.053 1.00 0.00 C ATOM 34 CG PHE A 175 14.680 1.538 -1.434 1.00 0.00 C ATOM 35 CD1 PHE A 175 14.630 2.690 -2.155 1.00 0.00 C ATOM 36 CD2 PHE A 175 14.413 0.348 -2.036 1.00 0.00 C ATOM 37 CE1 PHE A 175 14.299 2.651 -3.535 1.00 0.00 C ATOM 38 CE2 PHE A 175 14.082 0.308 -3.416 1.00 0.00 C ATOM 39 CZ PHE A 175 14.033 1.461 -4.137 1.00 0.00 C ATOM 0 H PHE A 175 15.245 1.399 2.466 1.00 0.00 H new ATOM 0 HA PHE A 175 13.549 2.887 0.976 1.00 0.00 H new ATOM 0 HB2 PHE A 175 15.782 2.359 0.216 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.500 0.634 0.332 1.00 0.00 H new ATOM 0 HD1 PHE A 175 14.842 3.635 -1.677 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.453 -0.567 -1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 175 14.258 3.566 -4.107 1.00 0.00 H new ATOM 0 HE2 PHE A 175 13.869 -0.637 -3.893 1.00 0.00 H new ATOM 0 HZ PHE A 175 13.783 1.431 -5.187 1.00 0.00 H new ATOM 49 N VAL A 176 12.837 -0.295 0.468 1.00 0.00 N ATOM 50 CA VAL A 176 11.789 -1.199 0.024 1.00 0.00 C ATOM 51 C VAL A 176 10.570 -1.047 0.935 1.00 0.00 C ATOM 52 O VAL A 176 9.458 -0.821 0.460 1.00 0.00 O ATOM 53 CB VAL A 176 12.322 -2.632 -0.029 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.195 -3.644 0.195 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.044 -2.900 -1.351 1.00 0.00 C ATOM 0 H VAL A 176 13.701 -0.753 0.759 1.00 0.00 H new ATOM 0 HA VAL A 176 11.471 -0.948 -0.988 1.00 0.00 H new ATOM 0 HB VAL A 176 13.045 -2.751 0.778 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.600 -4.655 0.153 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.743 -3.475 1.172 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.438 -3.523 -0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.413 -3.926 -1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.351 -2.754 -2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.883 -2.211 -1.454 1.00 0.00 H new ATOM 65 N HIS A 177 10.819 -1.178 2.230 1.00 0.00 N ATOM 66 CA HIS A 177 9.757 -1.058 3.213 1.00 0.00 C ATOM 67 C HIS A 177 8.907 0.176 2.902 1.00 0.00 C ATOM 68 O HIS A 177 7.724 0.221 3.240 1.00 0.00 O ATOM 69 CB HIS A 177 10.327 -1.042 4.632 1.00 0.00 C ATOM 70 CG HIS A 177 9.405 -1.630 5.673 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.808 -1.891 6.971 1.00 0.00 N ATOM 72 CD2 HIS A 177 8.096 -2.006 5.594 1.00 0.00 C ATOM 73 CE1 HIS A 177 8.780 -2.400 7.633 1.00 0.00 C ATOM 74 NE2 HIS A 177 7.720 -2.471 6.778 1.00 0.00 N ATOM 0 H HIS A 177 11.742 -1.366 2.621 1.00 0.00 H new ATOM 0 HA HIS A 177 9.105 -1.930 3.156 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.267 -1.594 4.641 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.559 -0.013 4.907 1.00 0.00 H new ATOM 0 HD2 HIS A 177 7.471 -1.937 4.716 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.781 -2.705 8.669 1.00 0.00 H new ATOM 0 HE2 HIS A 177 6.791 -2.823 7.011 1.00 0.00 H new ATOM 83 N ASP A 178 9.541 1.146 2.263 1.00 0.00 N ATOM 84 CA ASP A 178 8.858 2.376 1.902 1.00 0.00 C ATOM 85 C ASP A 178 7.994 2.132 0.663 1.00 0.00 C ATOM 86 O ASP A 178 6.846 2.569 0.607 1.00 0.00 O ATOM 87 CB ASP A 178 9.859 3.485 1.568 1.00 0.00 C ATOM 88 CG ASP A 178 9.378 4.904 1.875 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.232 5.023 2.359 1.00 0.00 O ATOM 90 OD2 ASP A 178 10.168 5.839 1.619 1.00 0.00 O ATOM 0 H ASP A 178 10.522 1.106 1.985 1.00 0.00 H new ATOM 0 HA ASP A 178 8.248 2.683 2.752 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.780 3.302 2.122 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.107 3.423 0.508 1.00 0.00 H new ATOM 95 N CYS A 179 8.579 1.433 -0.299 1.00 0.00 N ATOM 96 CA CYS A 179 7.878 1.124 -1.532 1.00 0.00 C ATOM 97 C CYS A 179 6.691 0.218 -1.196 1.00 0.00 C ATOM 98 O CYS A 179 5.595 0.405 -1.723 1.00 0.00 O ATOM 99 CB CYS A 179 8.806 0.488 -2.568 1.00 0.00 C ATOM 100 SG CYS A 179 8.591 1.308 -4.190 1.00 0.00 S ATOM 0 H CYS A 179 9.532 1.072 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 179 7.514 2.046 -1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.842 0.575 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.589 -0.576 -2.658 1.00 0.00 H new ATOM 0 HG CYS A 179 9.386 0.761 -5.061 1.00 0.00 H new ATOM 106 N VAL A 180 6.950 -0.743 -0.323 1.00 0.00 N ATOM 107 CA VAL A 180 5.917 -1.678 0.090 1.00 0.00 C ATOM 108 C VAL A 180 4.650 -0.903 0.456 1.00 0.00 C ATOM 109 O VAL A 180 3.677 -0.907 -0.296 1.00 0.00 O ATOM 110 CB VAL A 180 6.433 -2.556 1.233 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.327 -2.832 2.253 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.023 -3.862 0.697 1.00 0.00 C ATOM 0 H VAL A 180 7.861 -0.895 0.110 1.00 0.00 H new ATOM 0 HA VAL A 180 5.661 -2.351 -0.729 1.00 0.00 H new ATOM 0 HB VAL A 180 7.230 -2.012 1.741 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.719 -3.458 3.055 1.00 0.00 H new ATOM 0 HG12 VAL A 180 4.972 -1.889 2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.500 -3.346 1.763 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.382 -4.467 1.529 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.255 -4.412 0.153 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.853 -3.638 0.026 1.00 0.00 H new ATOM 122 N ASN A 181 4.703 -0.255 1.611 1.00 0.00 N ATOM 123 CA ASN A 181 3.572 0.522 2.086 1.00 0.00 C ATOM 124 C ASN A 181 3.087 1.445 0.965 1.00 0.00 C ATOM 125 O ASN A 181 1.887 1.538 0.709 1.00 0.00 O ATOM 126 CB ASN A 181 3.965 1.394 3.280 1.00 0.00 C ATOM 127 CG ASN A 181 2.809 1.516 4.274 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.983 1.448 5.480 1.00 0.00 O ATOM 129 ND2 ASN A 181 1.622 1.700 3.704 1.00 0.00 N ATOM 0 H ASN A 181 5.512 -0.253 2.232 1.00 0.00 H new ATOM 0 HA ASN A 181 2.789 -0.173 2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.834 0.964 3.778 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.255 2.385 2.931 1.00 0.00 H new ATOM 0 HD21 ASN A 181 0.787 1.794 4.283 1.00 0.00 H new ATOM 0 HD22 ASN A 181 1.546 1.748 2.688 1.00 0.00 H new ATOM 136 N ILE A 182 4.045 2.103 0.329 1.00 0.00 N ATOM 137 CA ILE A 182 3.730 3.016 -0.758 1.00 0.00 C ATOM 138 C ILE A 182 2.856 2.294 -1.786 1.00 0.00 C ATOM 139 O ILE A 182 2.039 2.921 -2.459 1.00 0.00 O ATOM 140 CB ILE A 182 5.011 3.609 -1.347 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.630 4.634 -0.394 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.754 4.198 -2.735 1.00 0.00 C ATOM 143 CD1 ILE A 182 7.120 4.824 -0.686 1.00 0.00 C ATOM 0 H ILE A 182 5.039 2.023 0.545 1.00 0.00 H new ATOM 0 HA ILE A 182 3.154 3.865 -0.389 1.00 0.00 H new ATOM 0 HB ILE A 182 5.736 2.804 -1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.112 5.588 -0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.497 4.305 0.636 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.681 4.613 -3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.393 3.415 -3.401 1.00 0.00 H new ATOM 0 HG23 ILE A 182 4.005 4.987 -2.663 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.536 5.557 0.005 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.639 3.874 -0.562 1.00 0.00 H new ATOM 0 HD13 ILE A 182 7.248 5.177 -1.709 1.00 0.00 H new ATOM 155 N THR A 183 3.057 0.988 -1.874 1.00 0.00 N ATOM 156 CA THR A 183 2.298 0.176 -2.809 1.00 0.00 C ATOM 157 C THR A 183 0.998 -0.306 -2.163 1.00 0.00 C ATOM 158 O THR A 183 -0.032 -0.403 -2.829 1.00 0.00 O ATOM 159 CB THR A 183 3.200 -0.965 -3.285 1.00 0.00 C ATOM 160 OG1 THR A 183 2.980 -1.019 -4.691 1.00 0.00 O ATOM 161 CG2 THR A 183 2.729 -2.332 -2.782 1.00 0.00 C ATOM 0 H THR A 183 3.735 0.472 -1.313 1.00 0.00 H new ATOM 0 HA THR A 183 1.995 0.755 -3.681 1.00 0.00 H new ATOM 0 HB THR A 183 4.221 -0.785 -2.948 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.528 -1.732 -5.081 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.403 -3.106 -3.148 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.727 -2.338 -1.692 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.721 -2.526 -3.147 1.00 0.00 H new ATOM 169 N ILE A 184 1.087 -0.596 -0.874 1.00 0.00 N ATOM 170 CA ILE A 184 -0.069 -1.065 -0.130 1.00 0.00 C ATOM 171 C ILE A 184 -0.991 0.118 0.172 1.00 0.00 C ATOM 172 O ILE A 184 -2.126 -0.069 0.607 1.00 0.00 O ATOM 173 CB ILE A 184 0.371 -1.835 1.117 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.584 -2.994 1.412 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.522 -0.897 2.316 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.169 -4.188 1.999 1.00 0.00 C ATOM 0 H ILE A 184 1.943 -0.515 -0.325 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.643 -1.773 -0.727 1.00 0.00 H new ATOM 0 HB ILE A 184 1.352 -2.268 0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.354 -2.666 2.110 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.091 -3.294 0.495 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.835 -1.470 3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.271 -0.138 2.092 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.433 -0.414 2.523 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.533 -4.998 2.200 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.922 -4.528 1.288 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.655 -3.891 2.928 1.00 0.00 H new ATOM 188 N LYS A 185 -0.468 1.312 -0.071 1.00 0.00 N ATOM 189 CA LYS A 185 -1.230 2.525 0.170 1.00 0.00 C ATOM 190 C LYS A 185 -2.698 2.280 -0.186 1.00 0.00 C ATOM 191 O LYS A 185 -3.567 2.334 0.682 1.00 0.00 O ATOM 192 CB LYS A 185 -0.606 3.706 -0.578 1.00 0.00 C ATOM 193 CG LYS A 185 -1.055 5.037 0.029 1.00 0.00 C ATOM 194 CD LYS A 185 -0.251 5.365 1.288 1.00 0.00 C ATOM 195 CE LYS A 185 -0.863 6.553 2.035 1.00 0.00 C ATOM 196 NZ LYS A 185 -0.230 6.711 3.363 1.00 0.00 N ATOM 0 H LYS A 185 0.474 1.464 -0.432 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.198 2.791 1.226 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.481 3.633 -0.539 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.891 3.667 -1.629 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -0.932 5.835 -0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.116 4.990 0.273 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.223 4.494 1.943 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.780 5.593 1.017 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.731 7.464 1.452 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -1.936 6.403 2.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -0.656 7.521 3.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -0.378 5.847 3.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.790 6.876 3.244 1.00 0.00 H new ATOM 210 N GLN A 186 -2.928 2.016 -1.464 1.00 0.00 N ATOM 211 CA GLN A 186 -4.276 1.762 -1.944 1.00 0.00 C ATOM 212 C GLN A 186 -4.879 0.556 -1.220 1.00 0.00 C ATOM 213 O GLN A 186 -6.042 0.587 -0.820 1.00 0.00 O ATOM 214 CB GLN A 186 -4.287 1.553 -3.460 1.00 0.00 C ATOM 215 CG GLN A 186 -4.769 2.813 -4.183 1.00 0.00 C ATOM 216 CD GLN A 186 -6.252 3.067 -3.911 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.628 3.857 -3.061 1.00 0.00 O ATOM 218 NE2 GLN A 186 -7.073 2.356 -4.679 1.00 0.00 N ATOM 0 H GLN A 186 -2.204 1.973 -2.181 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.890 2.636 -1.726 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.285 1.294 -3.802 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.937 0.714 -3.711 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -4.183 3.672 -3.855 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.605 2.706 -5.255 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -6.693 1.712 -5.372 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -8.083 2.455 -4.575 1.00 0.00 H new ATOM 227 N HIS A 187 -4.062 -0.476 -1.074 1.00 0.00 N ATOM 228 CA HIS A 187 -4.501 -1.689 -0.405 1.00 0.00 C ATOM 229 C HIS A 187 -5.379 -1.325 0.794 1.00 0.00 C ATOM 230 O HIS A 187 -6.571 -1.628 0.809 1.00 0.00 O ATOM 231 CB HIS A 187 -3.303 -2.560 -0.019 1.00 0.00 C ATOM 232 CG HIS A 187 -3.647 -4.015 0.198 1.00 0.00 C ATOM 233 ND1 HIS A 187 -4.888 -4.545 -0.106 1.00 0.00 N ATOM 234 CD2 HIS A 187 -2.899 -5.042 0.692 1.00 0.00 C ATOM 235 CE1 HIS A 187 -4.877 -5.835 0.195 1.00 0.00 C ATOM 236 NE2 HIS A 187 -3.643 -6.142 0.691 1.00 0.00 N ATOM 0 H HIS A 187 -3.098 -0.498 -1.407 1.00 0.00 H new ATOM 0 HA HIS A 187 -5.107 -2.286 -1.087 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.548 -2.488 -0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.856 -2.163 0.893 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.875 -4.973 1.027 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -5.700 -6.523 0.070 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -3.342 -7.064 1.008 1.00 0.00 H new ATOM 245 N THR A 188 -4.756 -0.680 1.770 1.00 0.00 N ATOM 246 CA THR A 188 -5.466 -0.271 2.969 1.00 0.00 C ATOM 247 C THR A 188 -6.733 0.504 2.601 1.00 0.00 C ATOM 248 O THR A 188 -7.753 0.392 3.280 1.00 0.00 O ATOM 249 CB THR A 188 -4.497 0.527 3.843 1.00 0.00 C ATOM 250 OG1 THR A 188 -4.116 -0.389 4.865 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.190 1.662 4.600 1.00 0.00 C ATOM 0 H THR A 188 -3.767 -0.431 1.754 1.00 0.00 H new ATOM 0 HA THR A 188 -5.806 -1.134 3.541 1.00 0.00 H new ATOM 0 HB THR A 188 -3.702 0.938 3.221 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.486 0.046 5.476 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.457 2.196 5.205 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.644 2.351 3.887 1.00 0.00 H new ATOM 0 HG23 THR A 188 -5.963 1.249 5.248 1.00 0.00 H new ATOM 259 N VAL A 189 -6.627 1.273 1.528 1.00 0.00 N ATOM 260 CA VAL A 189 -7.751 2.067 1.061 1.00 0.00 C ATOM 261 C VAL A 189 -8.495 1.296 -0.031 1.00 0.00 C ATOM 262 O VAL A 189 -9.192 1.892 -0.850 1.00 0.00 O ATOM 263 CB VAL A 189 -7.265 3.441 0.598 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.409 4.456 0.600 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.098 3.929 1.460 1.00 0.00 C ATOM 0 H VAL A 189 -5.779 1.363 0.968 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.457 2.244 1.872 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.906 3.342 -0.427 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -8.037 5.425 0.267 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -9.196 4.118 -0.074 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -8.811 4.549 1.609 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -5.771 4.908 1.110 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -6.419 4.004 2.499 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.271 3.223 1.386 1.00 0.00 H new ATOM 275 N THR A 190 -8.323 -0.017 -0.007 1.00 0.00 N ATOM 276 CA THR A 190 -8.969 -0.875 -0.985 1.00 0.00 C ATOM 277 C THR A 190 -9.890 -1.879 -0.288 1.00 0.00 C ATOM 278 O THR A 190 -11.064 -1.996 -0.637 1.00 0.00 O ATOM 279 CB THR A 190 -7.878 -1.536 -1.828 1.00 0.00 C ATOM 280 OG1 THR A 190 -7.973 -0.884 -3.092 1.00 0.00 O ATOM 281 CG2 THR A 190 -8.186 -3.002 -2.142 1.00 0.00 C ATOM 0 H THR A 190 -7.745 -0.508 0.675 1.00 0.00 H new ATOM 0 HA THR A 190 -9.612 -0.300 -1.652 1.00 0.00 H new ATOM 0 HB THR A 190 -6.925 -1.470 -1.303 1.00 0.00 H new ATOM 0 HG1 THR A 190 -7.299 -1.251 -3.701 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.379 -3.423 -2.743 1.00 0.00 H new ATOM 0 HG22 THR A 190 -8.276 -3.562 -1.211 1.00 0.00 H new ATOM 0 HG23 THR A 190 -9.122 -3.066 -2.696 1.00 0.00 H new ATOM 289 N THR A 191 -9.322 -2.578 0.684 1.00 0.00 N ATOM 290 CA THR A 191 -10.078 -3.568 1.433 1.00 0.00 C ATOM 291 C THR A 191 -11.167 -2.890 2.266 1.00 0.00 C ATOM 292 O THR A 191 -12.337 -3.257 2.182 1.00 0.00 O ATOM 293 CB THR A 191 -9.090 -4.382 2.271 1.00 0.00 C ATOM 294 OG1 THR A 191 -8.470 -3.414 3.114 1.00 0.00 O ATOM 295 CG2 THR A 191 -7.937 -4.942 1.436 1.00 0.00 C ATOM 0 H THR A 191 -8.348 -2.479 0.970 1.00 0.00 H new ATOM 0 HA THR A 191 -10.602 -4.252 0.766 1.00 0.00 H new ATOM 0 HB THR A 191 -9.617 -5.202 2.758 1.00 0.00 H new ATOM 0 HG1 THR A 191 -7.815 -3.856 3.693 1.00 0.00 H new ATOM 0 HG21 THR A 191 -7.265 -5.511 2.079 1.00 0.00 H new ATOM 0 HG22 THR A 191 -8.334 -5.594 0.658 1.00 0.00 H new ATOM 0 HG23 THR A 191 -7.389 -4.120 0.975 1.00 0.00 H new ATOM 303 N THR A 192 -10.742 -1.911 3.052 1.00 0.00 N ATOM 304 CA THR A 192 -11.667 -1.178 3.900 1.00 0.00 C ATOM 305 C THR A 192 -12.879 -0.712 3.091 1.00 0.00 C ATOM 306 O THR A 192 -14.020 -0.936 3.491 1.00 0.00 O ATOM 307 CB THR A 192 -10.897 -0.030 4.556 1.00 0.00 C ATOM 308 OG1 THR A 192 -9.550 -0.494 4.598 1.00 0.00 O ATOM 309 CG2 THR A 192 -11.272 0.161 6.028 1.00 0.00 C ATOM 0 H THR A 192 -9.770 -1.609 3.119 1.00 0.00 H new ATOM 0 HA THR A 192 -12.068 -1.814 4.689 1.00 0.00 H new ATOM 0 HB THR A 192 -11.088 0.894 4.010 1.00 0.00 H new ATOM 0 HG1 THR A 192 -9.006 0.024 3.969 1.00 0.00 H new ATOM 0 HG21 THR A 192 -10.697 0.988 6.446 1.00 0.00 H new ATOM 0 HG22 THR A 192 -12.336 0.383 6.107 1.00 0.00 H new ATOM 0 HG23 THR A 192 -11.050 -0.751 6.581 1.00 0.00 H new ATOM 317 N THR A 193 -12.589 -0.074 1.966 1.00 0.00 N ATOM 318 CA THR A 193 -13.641 0.425 1.097 1.00 0.00 C ATOM 319 C THR A 193 -14.285 -0.728 0.323 1.00 0.00 C ATOM 320 O THR A 193 -15.483 -0.700 0.043 1.00 0.00 O ATOM 321 CB THR A 193 -13.036 1.500 0.192 1.00 0.00 C ATOM 322 OG1 THR A 193 -13.824 2.658 0.456 1.00 0.00 O ATOM 323 CG2 THR A 193 -13.275 1.218 -1.293 1.00 0.00 C ATOM 0 H THR A 193 -11.641 0.109 1.637 1.00 0.00 H new ATOM 0 HA THR A 193 -14.447 0.880 1.673 1.00 0.00 H new ATOM 0 HB THR A 193 -11.965 1.572 0.380 1.00 0.00 H new ATOM 0 HG1 THR A 193 -13.499 3.406 -0.088 1.00 0.00 H new ATOM 0 HG21 THR A 193 -12.826 2.011 -1.891 1.00 0.00 H new ATOM 0 HG22 THR A 193 -12.823 0.262 -1.559 1.00 0.00 H new ATOM 0 HG23 THR A 193 -14.347 1.180 -1.488 1.00 0.00 H new ATOM 331 N LYS A 194 -13.461 -1.714 -0.001 1.00 0.00 N ATOM 332 CA LYS A 194 -13.935 -2.874 -0.736 1.00 0.00 C ATOM 333 C LYS A 194 -14.891 -2.417 -1.840 1.00 0.00 C ATOM 334 O LYS A 194 -16.106 -2.410 -1.651 1.00 0.00 O ATOM 335 CB LYS A 194 -14.547 -3.902 0.220 1.00 0.00 C ATOM 336 CG LYS A 194 -13.518 -4.962 0.616 1.00 0.00 C ATOM 337 CD LYS A 194 -13.798 -6.289 -0.091 1.00 0.00 C ATOM 338 CE LYS A 194 -12.948 -7.416 0.501 1.00 0.00 C ATOM 339 NZ LYS A 194 -13.526 -8.734 0.159 1.00 0.00 N ATOM 0 H LYS A 194 -12.468 -1.733 0.232 1.00 0.00 H new ATOM 0 HA LYS A 194 -13.103 -3.382 -1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -14.918 -3.398 1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -15.403 -4.381 -0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -12.517 -4.615 0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -13.540 -5.109 1.696 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -14.855 -6.539 0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -13.586 -6.190 -1.156 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -11.929 -7.349 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -12.892 -7.307 1.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -12.938 -9.488 0.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -14.490 -8.800 0.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -13.557 -8.842 -0.875 1.00 0.00 H new ATOM 353 N GLY A 195 -14.304 -2.047 -2.969 1.00 0.00 N ATOM 354 CA GLY A 195 -15.088 -1.589 -4.105 1.00 0.00 C ATOM 355 C GLY A 195 -16.253 -0.709 -3.647 1.00 0.00 C ATOM 356 O GLY A 195 -17.140 -0.389 -4.437 1.00 0.00 O ATOM 0 H GLY A 195 -13.296 -2.055 -3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -14.451 -1.028 -4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -15.471 -2.447 -4.657 1.00 0.00 H new TER 360 GLY A 195