USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 359 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 130 GLN :FLIP amide:sc= -0.0709 F(o=-2.2,f=-0.69) USER MOD Set 1.2: A 137 GLN : amide:sc= -0.619 K(o=-0.69,f=-4.4!) USER MOD Set 2.1: A 131 CYS SG : rot 5:sc= -0.259 USER MOD Set 2.2: A 136 CYS SG : rot 145:sc= 0.694 USER MOD Set 2.3: A 163 CYS SG : rot -129:sc= -0.106 USER MOD Set 2.4: A 166 CYS SG : rot 146:sc= 1.07 USER MOD Set 3.1: A 121 SER OG : rot 120:sc= -0.0816 USER MOD Set 3.2: A 123 MET CE :methyl -125:sc= -0.274 (180deg=-0.147) USER MOD Set 4.1: A 117 CYS SG : rot -80:sc= 0.385 USER MOD Set 4.2: A 119 CYS SG : rot -76:sc= -0.146 USER MOD Set 4.3: A 125 ASN : amide:sc= -2.75 K(o=-6.1,f=-12!) USER MOD Set 4.4: A 141 HIS :FLIP no HE2:sc= -1.71 F(o=-8.1,f=-6.1) USER MOD Set 4.5: A 143 ASN : amide:sc= -1.34 K(o=-6.1,f=-15!) USER MOD Set 4.6: A 144 CYS SG : rot -170:sc= -0.53 USER MOD Single : A 114 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 SER OG : rot -44:sc= 0.946 USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 127 SER OG : rot 180:sc= 0 USER MOD Single : A 128 MET CE :methyl 165:sc= -0.464 (180deg=-1.21) USER MOD Single : A 134 GLN : amide:sc= 0.607 K(o=0.61,f=-0.0025) USER MOD Single : A 140 GLN : amide:sc= -1.07 K(o=-1.1,f=-4.4!) USER MOD Single : A 162 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 112 -1.718 11.198 -3.963 1.00 0.00 N ATOM 94 CA GLU A 112 -2.037 10.155 -4.931 1.00 0.00 C ATOM 95 C GLU A 112 -0.930 9.105 -4.984 1.00 0.00 C ATOM 96 O GLU A 112 -1.172 7.950 -5.331 1.00 0.00 O ATOM 97 CB GLU A 112 -2.244 10.763 -6.320 1.00 0.00 C ATOM 98 CG GLU A 112 -3.631 11.346 -6.528 1.00 0.00 C ATOM 99 CD GLU A 112 -3.619 12.859 -6.633 1.00 0.00 C ATOM 100 OE1 GLU A 112 -3.192 13.377 -7.686 1.00 0.00 O ATOM 101 OE2 GLU A 112 -4.036 13.524 -5.662 1.00 0.00 O ATOM 0 HA GLU A 112 -2.960 9.670 -4.613 1.00 0.00 H new ATOM 0 HB2 GLU A 112 -1.502 11.546 -6.479 1.00 0.00 H new ATOM 0 HB3 GLU A 112 -2.065 9.996 -7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 112 -4.065 10.926 -7.435 1.00 0.00 H new ATOM 0 HG3 GLU A 112 -4.274 11.048 -5.700 1.00 0.00 H new ATOM 108 N ALA A 113 0.285 9.517 -4.636 1.00 0.00 N ATOM 109 CA ALA A 113 1.428 8.613 -4.642 1.00 0.00 C ATOM 110 C ALA A 113 2.164 8.650 -3.307 1.00 0.00 C ATOM 111 O ALA A 113 3.179 9.331 -3.163 1.00 0.00 O ATOM 112 CB ALA A 113 2.376 8.968 -5.778 1.00 0.00 C ATOM 0 H ALA A 113 0.503 10.471 -4.347 1.00 0.00 H new ATOM 0 HA ALA A 113 1.057 7.600 -4.796 1.00 0.00 H new ATOM 0 HB1 ALA A 113 3.225 8.285 -5.770 1.00 0.00 H new ATOM 0 HB2 ALA A 113 1.851 8.884 -6.730 1.00 0.00 H new ATOM 0 HB3 ALA A 113 2.732 9.990 -5.649 1.00 0.00 H new ATOM 118 N LYS A 114 1.645 7.912 -2.331 1.00 0.00 N ATOM 119 CA LYS A 114 2.252 7.859 -1.006 1.00 0.00 C ATOM 120 C LYS A 114 2.682 6.437 -0.661 1.00 0.00 C ATOM 121 O LYS A 114 1.845 5.562 -0.435 1.00 0.00 O ATOM 122 CB LYS A 114 1.270 8.376 0.048 1.00 0.00 C ATOM 123 CG LYS A 114 1.729 8.136 1.476 1.00 0.00 C ATOM 124 CD LYS A 114 0.884 8.913 2.471 1.00 0.00 C ATOM 125 CE LYS A 114 1.294 8.612 3.905 1.00 0.00 C ATOM 126 NZ LYS A 114 1.200 9.818 4.773 1.00 0.00 N ATOM 0 H LYS A 114 0.805 7.342 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 114 3.137 8.496 -1.013 1.00 0.00 H new ATOM 0 HB2 LYS A 114 1.119 9.445 -0.101 1.00 0.00 H new ATOM 0 HB3 LYS A 114 0.304 7.894 -0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 114 1.673 7.071 1.703 1.00 0.00 H new ATOM 0 HG3 LYS A 114 2.774 8.429 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 114 0.984 9.981 2.279 1.00 0.00 H new ATOM 0 HD3 LYS A 114 -0.167 8.662 2.332 1.00 0.00 H new ATOM 0 HE2 LYS A 114 0.657 7.824 4.307 1.00 0.00 H new ATOM 0 HE3 LYS A 114 2.316 8.233 3.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 114 1.488 9.572 5.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 114 1.827 10.561 4.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 114 0.220 10.165 4.781 1.00 0.00 H new ATOM 140 N VAL A 115 3.991 6.212 -0.623 1.00 0.00 N ATOM 141 CA VAL A 115 4.532 4.897 -0.303 1.00 0.00 C ATOM 142 C VAL A 115 4.564 4.667 1.204 1.00 0.00 C ATOM 143 O VAL A 115 5.411 5.216 1.908 1.00 0.00 O ATOM 144 CB VAL A 115 5.954 4.722 -0.868 1.00 0.00 C ATOM 145 CG1 VAL A 115 6.426 3.286 -0.694 1.00 0.00 C ATOM 146 CG2 VAL A 115 6.000 5.134 -2.332 1.00 0.00 C ATOM 0 H VAL A 115 4.697 6.924 -0.810 1.00 0.00 H new ATOM 0 HA VAL A 115 3.872 4.163 -0.766 1.00 0.00 H new ATOM 0 HB VAL A 115 6.630 5.370 -0.310 1.00 0.00 H new ATOM 0 HG11 VAL A 115 7.433 3.182 -1.099 1.00 0.00 H new ATOM 0 HG12 VAL A 115 6.433 3.031 0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 115 5.751 2.614 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 115 7.012 5.004 -2.715 1.00 0.00 H new ATOM 0 HG22 VAL A 115 5.312 4.513 -2.906 1.00 0.00 H new ATOM 0 HG23 VAL A 115 5.709 6.180 -2.425 1.00 0.00 H new ATOM 156 N ARG A 116 3.635 3.851 1.692 1.00 0.00 N ATOM 157 CA ARG A 116 3.557 3.549 3.116 1.00 0.00 C ATOM 158 C ARG A 116 3.550 2.041 3.352 1.00 0.00 C ATOM 159 O ARG A 116 2.495 1.407 3.354 1.00 0.00 O ATOM 160 CB ARG A 116 2.300 4.176 3.724 1.00 0.00 C ATOM 161 CG ARG A 116 2.589 5.363 4.628 1.00 0.00 C ATOM 162 CD ARG A 116 2.838 4.924 6.062 1.00 0.00 C ATOM 163 NE ARG A 116 1.702 5.221 6.931 1.00 0.00 N ATOM 164 CZ ARG A 116 1.791 5.308 8.253 1.00 0.00 C ATOM 165 NH1 ARG A 116 2.958 5.121 8.856 1.00 0.00 N ATOM 166 NH2 ARG A 116 0.713 5.582 8.975 1.00 0.00 N ATOM 0 H ARG A 116 2.927 3.388 1.123 1.00 0.00 H new ATOM 0 HA ARG A 116 4.437 3.972 3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 116 1.638 4.495 2.919 1.00 0.00 H new ATOM 0 HB3 ARG A 116 1.765 3.417 4.295 1.00 0.00 H new ATOM 0 HG2 ARG A 116 3.460 5.902 4.255 1.00 0.00 H new ATOM 0 HG3 ARG A 116 1.749 6.056 4.599 1.00 0.00 H new ATOM 0 HD2 ARG A 116 3.040 3.853 6.083 1.00 0.00 H new ATOM 0 HD3 ARG A 116 3.728 5.424 6.445 1.00 0.00 H new ATOM 0 HE ARG A 116 0.790 5.370 6.498 1.00 0.00 H new ATOM 0 HH11 ARG A 116 3.789 4.910 8.304 1.00 0.00 H new ATOM 0 HH12 ARG A 116 3.024 5.188 9.872 1.00 0.00 H new ATOM 0 HH21 ARG A 116 -0.186 5.726 8.515 1.00 0.00 H new ATOM 0 HH22 ARG A 116 0.783 5.649 9.990 1.00 0.00 H new ATOM 180 N CYS A 117 4.735 1.474 3.551 1.00 0.00 N ATOM 181 CA CYS A 117 4.868 0.041 3.787 1.00 0.00 C ATOM 182 C CYS A 117 5.247 -0.238 5.238 1.00 0.00 C ATOM 183 O CYS A 117 5.791 0.627 5.926 1.00 0.00 O ATOM 184 CB CYS A 117 5.919 -0.556 2.850 1.00 0.00 C ATOM 185 SG CYS A 117 5.868 -2.374 2.737 1.00 0.00 S ATOM 0 H CYS A 117 5.618 1.985 3.554 1.00 0.00 H new ATOM 0 HA CYS A 117 3.904 -0.426 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 117 5.782 -0.137 1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 117 6.909 -0.251 3.190 1.00 0.00 H new ATOM 0 HG CYS A 117 6.471 -2.890 3.767 1.00 0.00 H new ATOM 190 N ILE A 118 4.956 -1.451 5.697 1.00 0.00 N ATOM 191 CA ILE A 118 5.267 -1.844 7.066 1.00 0.00 C ATOM 192 C ILE A 118 6.762 -1.730 7.344 1.00 0.00 C ATOM 193 O ILE A 118 7.184 -1.620 8.495 1.00 0.00 O ATOM 194 CB ILE A 118 4.812 -3.287 7.354 1.00 0.00 C ATOM 195 CG1 ILE A 118 5.387 -4.245 6.309 1.00 0.00 C ATOM 196 CG2 ILE A 118 3.293 -3.368 7.376 1.00 0.00 C ATOM 197 CD1 ILE A 118 5.120 -5.702 6.614 1.00 0.00 C ATOM 0 H ILE A 118 4.506 -2.178 5.141 1.00 0.00 H new ATOM 0 HA ILE A 118 4.725 -1.162 7.721 1.00 0.00 H new ATOM 0 HB ILE A 118 5.187 -3.582 8.334 1.00 0.00 H new ATOM 0 HG12 ILE A 118 4.964 -4.003 5.334 1.00 0.00 H new ATOM 0 HG13 ILE A 118 6.463 -4.088 6.237 1.00 0.00 H new ATOM 0 HG21 ILE A 118 2.986 -4.394 7.581 1.00 0.00 H new ATOM 0 HG22 ILE A 118 2.905 -2.711 8.154 1.00 0.00 H new ATOM 0 HG23 ILE A 118 2.898 -3.057 6.409 1.00 0.00 H new ATOM 0 HD11 ILE A 118 5.556 -6.323 5.832 1.00 0.00 H new ATOM 0 HD12 ILE A 118 5.567 -5.961 7.574 1.00 0.00 H new ATOM 0 HD13 ILE A 118 4.044 -5.874 6.657 1.00 0.00 H new ATOM 209 N CYS A 119 7.560 -1.755 6.281 1.00 0.00 N ATOM 210 CA CYS A 119 9.009 -1.653 6.409 1.00 0.00 C ATOM 211 C CYS A 119 9.448 -0.192 6.471 1.00 0.00 C ATOM 212 O CYS A 119 10.634 0.105 6.607 1.00 0.00 O ATOM 213 CB CYS A 119 9.696 -2.354 5.236 1.00 0.00 C ATOM 214 SG CYS A 119 9.283 -1.653 3.606 1.00 0.00 S ATOM 0 H CYS A 119 7.227 -1.845 5.321 1.00 0.00 H new ATOM 0 HA CYS A 119 9.302 -2.142 7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 119 10.776 -2.304 5.378 1.00 0.00 H new ATOM 0 HB3 CYS A 119 9.422 -3.409 5.246 1.00 0.00 H new ATOM 0 HG CYS A 119 8.090 -2.035 3.259 1.00 0.00 H new ATOM 219 N SER A 120 8.481 0.715 6.370 1.00 0.00 N ATOM 220 CA SER A 120 8.768 2.144 6.411 1.00 0.00 C ATOM 221 C SER A 120 9.845 2.512 5.395 1.00 0.00 C ATOM 222 O SER A 120 10.710 3.345 5.664 1.00 0.00 O ATOM 223 CB SER A 120 9.214 2.557 7.815 1.00 0.00 C ATOM 224 OG SER A 120 10.587 2.271 8.018 1.00 0.00 O ATOM 0 H SER A 120 7.493 0.486 6.259 1.00 0.00 H new ATOM 0 HA SER A 120 7.854 2.680 6.156 1.00 0.00 H new ATOM 0 HB2 SER A 120 9.036 3.623 7.958 1.00 0.00 H new ATOM 0 HB3 SER A 120 8.616 2.032 8.559 1.00 0.00 H new ATOM 0 HG SER A 120 10.790 1.378 7.668 1.00 0.00 H new ATOM 230 N SER A 121 9.784 1.884 4.225 1.00 0.00 N ATOM 231 CA SER A 121 10.755 2.141 3.168 1.00 0.00 C ATOM 232 C SER A 121 10.067 2.675 1.915 1.00 0.00 C ATOM 233 O SER A 121 9.334 1.952 1.239 1.00 0.00 O ATOM 234 CB SER A 121 11.527 0.863 2.834 1.00 0.00 C ATOM 235 OG SER A 121 12.879 1.152 2.519 1.00 0.00 O ATOM 0 H SER A 121 9.072 1.194 3.985 1.00 0.00 H new ATOM 0 HA SER A 121 11.454 2.896 3.527 1.00 0.00 H new ATOM 0 HB2 SER A 121 11.486 0.178 3.681 1.00 0.00 H new ATOM 0 HB3 SER A 121 11.054 0.358 1.992 1.00 0.00 H new ATOM 0 HG SER A 121 13.468 0.688 3.150 1.00 0.00 H new ATOM 241 N THR A 122 10.307 3.946 1.611 1.00 0.00 N ATOM 242 CA THR A 122 9.711 4.579 0.441 1.00 0.00 C ATOM 243 C THR A 122 10.385 4.108 -0.842 1.00 0.00 C ATOM 244 O THR A 122 9.949 4.444 -1.943 1.00 0.00 O ATOM 245 CB THR A 122 9.805 6.114 0.524 1.00 0.00 C ATOM 246 OG1 THR A 122 11.150 6.537 0.274 1.00 0.00 O ATOM 247 CG2 THR A 122 9.357 6.611 1.890 1.00 0.00 C ATOM 0 H THR A 122 10.911 4.558 2.160 1.00 0.00 H new ATOM 0 HA THR A 122 8.661 4.287 0.424 1.00 0.00 H new ATOM 0 HB THR A 122 9.145 6.537 -0.233 1.00 0.00 H new ATOM 0 HG1 THR A 122 11.201 7.514 0.327 1.00 0.00 H new ATOM 0 HG21 THR A 122 9.432 7.698 1.924 1.00 0.00 H new ATOM 0 HG22 THR A 122 8.323 6.313 2.064 1.00 0.00 H new ATOM 0 HG23 THR A 122 9.994 6.179 2.661 1.00 0.00 H new ATOM 255 N MET A 123 11.450 3.327 -0.693 1.00 0.00 N ATOM 256 CA MET A 123 12.184 2.809 -1.842 1.00 0.00 C ATOM 257 C MET A 123 11.264 2.004 -2.756 1.00 0.00 C ATOM 258 O MET A 123 10.062 1.903 -2.510 1.00 0.00 O ATOM 259 CB MET A 123 13.351 1.936 -1.378 1.00 0.00 C ATOM 260 CG MET A 123 14.205 2.587 -0.302 1.00 0.00 C ATOM 261 SD MET A 123 15.784 1.748 -0.066 1.00 0.00 S ATOM 262 CE MET A 123 15.231 0.133 0.478 1.00 0.00 C ATOM 0 H MET A 123 11.824 3.039 0.211 1.00 0.00 H new ATOM 0 HA MET A 123 12.575 3.657 -2.404 1.00 0.00 H new ATOM 0 HB2 MET A 123 12.960 0.992 -0.998 1.00 0.00 H new ATOM 0 HB3 MET A 123 13.980 1.698 -2.236 1.00 0.00 H new ATOM 0 HG2 MET A 123 14.387 3.628 -0.569 1.00 0.00 H new ATOM 0 HG3 MET A 123 13.656 2.591 0.639 1.00 0.00 H new ATOM 0 HE1 MET A 123 15.699 -0.110 1.432 1.00 0.00 H new ATOM 0 HE2 MET A 123 14.148 0.140 0.597 1.00 0.00 H new ATOM 0 HE3 MET A 123 15.510 -0.616 -0.263 1.00 0.00 H new ATOM 272 N VAL A 124 11.837 1.433 -3.811 1.00 0.00 N ATOM 273 CA VAL A 124 11.069 0.637 -4.760 1.00 0.00 C ATOM 274 C VAL A 124 11.483 -0.830 -4.709 1.00 0.00 C ATOM 275 O VAL A 124 12.458 -1.232 -5.341 1.00 0.00 O ATOM 276 CB VAL A 124 11.243 1.158 -6.199 1.00 0.00 C ATOM 277 CG1 VAL A 124 10.263 0.471 -7.138 1.00 0.00 C ATOM 278 CG2 VAL A 124 11.067 2.668 -6.244 1.00 0.00 C ATOM 0 H VAL A 124 12.831 1.507 -4.030 1.00 0.00 H new ATOM 0 HA VAL A 124 10.021 0.726 -4.473 1.00 0.00 H new ATOM 0 HB VAL A 124 12.254 0.923 -6.532 1.00 0.00 H new ATOM 0 HG11 VAL A 124 10.401 0.852 -8.150 1.00 0.00 H new ATOM 0 HG12 VAL A 124 10.442 -0.604 -7.127 1.00 0.00 H new ATOM 0 HG13 VAL A 124 9.243 0.672 -6.810 1.00 0.00 H new ATOM 0 HG21 VAL A 124 11.193 3.019 -7.268 1.00 0.00 H new ATOM 0 HG22 VAL A 124 10.069 2.929 -5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 124 11.812 3.140 -5.604 1.00 0.00 H new ATOM 288 N ASN A 125 10.733 -1.623 -3.951 1.00 0.00 N ATOM 289 CA ASN A 125 11.022 -3.047 -3.816 1.00 0.00 C ATOM 290 C ASN A 125 10.925 -3.752 -5.166 1.00 0.00 C ATOM 291 O ASN A 125 10.883 -3.106 -6.213 1.00 0.00 O ATOM 292 CB ASN A 125 10.055 -3.692 -2.821 1.00 0.00 C ATOM 293 CG ASN A 125 8.661 -3.858 -3.393 1.00 0.00 C ATOM 294 OD1 ASN A 125 8.124 -2.947 -4.023 1.00 0.00 O ATOM 295 ND2 ASN A 125 8.068 -5.026 -3.176 1.00 0.00 N ATOM 0 H ASN A 125 9.921 -1.305 -3.421 1.00 0.00 H new ATOM 0 HA ASN A 125 12.041 -3.152 -3.443 1.00 0.00 H new ATOM 0 HB2 ASN A 125 10.441 -4.667 -2.524 1.00 0.00 H new ATOM 0 HB3 ASN A 125 10.004 -3.081 -1.920 1.00 0.00 H new ATOM 0 HD21 ASN A 125 7.129 -5.196 -3.537 1.00 0.00 H new ATOM 0 HD22 ASN A 125 8.551 -5.753 -2.648 1.00 0.00 H new ATOM 302 N ASP A 126 10.890 -5.079 -5.133 1.00 0.00 N ATOM 303 CA ASP A 126 10.797 -5.872 -6.353 1.00 0.00 C ATOM 304 C ASP A 126 9.525 -5.534 -7.125 1.00 0.00 C ATOM 305 O ASP A 126 9.500 -5.589 -8.354 1.00 0.00 O ATOM 306 CB ASP A 126 10.824 -7.365 -6.019 1.00 0.00 C ATOM 307 CG ASP A 126 11.856 -8.121 -6.833 1.00 0.00 C ATOM 308 OD1 ASP A 126 11.591 -8.393 -8.022 1.00 0.00 O ATOM 309 OD2 ASP A 126 12.929 -8.441 -6.280 1.00 0.00 O ATOM 0 H ASP A 126 10.925 -5.629 -4.274 1.00 0.00 H new ATOM 0 HA ASP A 126 11.656 -5.632 -6.980 1.00 0.00 H new ATOM 0 HB2 ASP A 126 11.037 -7.493 -4.958 1.00 0.00 H new ATOM 0 HB3 ASP A 126 9.838 -7.793 -6.200 1.00 0.00 H new ATOM 314 N SER A 127 8.471 -5.185 -6.394 1.00 0.00 N ATOM 315 CA SER A 127 7.194 -4.843 -7.010 1.00 0.00 C ATOM 316 C SER A 127 6.294 -4.108 -6.022 1.00 0.00 C ATOM 317 O SER A 127 6.042 -4.590 -4.918 1.00 0.00 O ATOM 318 CB SER A 127 6.492 -6.105 -7.515 1.00 0.00 C ATOM 319 OG SER A 127 5.754 -5.841 -8.695 1.00 0.00 O ATOM 0 H SER A 127 8.476 -5.132 -5.375 1.00 0.00 H new ATOM 0 HA SER A 127 7.392 -4.184 -7.855 1.00 0.00 H new ATOM 0 HB2 SER A 127 7.231 -6.882 -7.711 1.00 0.00 H new ATOM 0 HB3 SER A 127 5.824 -6.487 -6.743 1.00 0.00 H new ATOM 0 HG SER A 127 5.316 -6.664 -8.998 1.00 0.00 H new ATOM 325 N MET A 128 5.812 -2.937 -6.427 1.00 0.00 N ATOM 326 CA MET A 128 4.939 -2.135 -5.578 1.00 0.00 C ATOM 327 C MET A 128 3.492 -2.221 -6.052 1.00 0.00 C ATOM 328 O MET A 128 3.220 -2.655 -7.172 1.00 0.00 O ATOM 329 CB MET A 128 5.400 -0.677 -5.569 1.00 0.00 C ATOM 330 CG MET A 128 6.877 -0.508 -5.252 1.00 0.00 C ATOM 331 SD MET A 128 7.426 1.204 -5.389 1.00 0.00 S ATOM 332 CE MET A 128 7.394 1.708 -3.671 1.00 0.00 C ATOM 0 H MET A 128 6.011 -2.523 -7.338 1.00 0.00 H new ATOM 0 HA MET A 128 4.995 -2.532 -4.564 1.00 0.00 H new ATOM 0 HB2 MET A 128 5.193 -0.233 -6.543 1.00 0.00 H new ATOM 0 HB3 MET A 128 4.814 -0.124 -4.835 1.00 0.00 H new ATOM 0 HG2 MET A 128 7.071 -0.868 -4.242 1.00 0.00 H new ATOM 0 HG3 MET A 128 7.463 -1.129 -5.930 1.00 0.00 H new ATOM 0 HE1 MET A 128 7.951 2.638 -3.554 1.00 0.00 H new ATOM 0 HE2 MET A 128 6.362 1.861 -3.356 1.00 0.00 H new ATOM 0 HE3 MET A 128 7.850 0.932 -3.056 1.00 0.00 H new ATOM 342 N ILE A 129 2.567 -1.803 -5.194 1.00 0.00 N ATOM 343 CA ILE A 129 1.148 -1.832 -5.527 1.00 0.00 C ATOM 344 C ILE A 129 0.392 -0.720 -4.808 1.00 0.00 C ATOM 345 O ILE A 129 0.603 -0.482 -3.619 1.00 0.00 O ATOM 346 CB ILE A 129 0.512 -3.187 -5.165 1.00 0.00 C ATOM 347 CG1 ILE A 129 -0.995 -3.154 -5.425 1.00 0.00 C ATOM 348 CG2 ILE A 129 0.797 -3.534 -3.711 1.00 0.00 C ATOM 349 CD1 ILE A 129 -1.658 -4.509 -5.313 1.00 0.00 C ATOM 0 H ILE A 129 2.775 -1.440 -4.264 1.00 0.00 H new ATOM 0 HA ILE A 129 1.074 -1.681 -6.604 1.00 0.00 H new ATOM 0 HB ILE A 129 0.953 -3.959 -5.796 1.00 0.00 H new ATOM 0 HG12 ILE A 129 -1.463 -2.470 -4.717 1.00 0.00 H new ATOM 0 HG13 ILE A 129 -1.175 -2.752 -6.422 1.00 0.00 H new ATOM 0 HG21 ILE A 129 0.341 -4.494 -3.470 1.00 0.00 H new ATOM 0 HG22 ILE A 129 1.874 -3.595 -3.556 1.00 0.00 H new ATOM 0 HG23 ILE A 129 0.380 -2.762 -3.064 1.00 0.00 H new ATOM 0 HD11 ILE A 129 -2.725 -4.409 -5.510 1.00 0.00 H new ATOM 0 HD12 ILE A 129 -1.217 -5.191 -6.040 1.00 0.00 H new ATOM 0 HD13 ILE A 129 -1.510 -4.905 -4.308 1.00 0.00 H new ATOM 361 N GLN A 130 -0.490 -0.044 -5.538 1.00 0.00 N ATOM 362 CA GLN A 130 -1.279 1.042 -4.968 1.00 0.00 C ATOM 363 C GLN A 130 -2.589 0.519 -4.391 1.00 0.00 C ATOM 364 O GLN A 130 -3.178 -0.427 -4.916 1.00 0.00 O ATOM 365 CB GLN A 130 -1.564 2.104 -6.031 1.00 0.00 C ATOM 366 CG GLN A 130 -2.604 3.128 -5.605 1.00 0.00 C ATOM 367 CD GLN A 130 -2.484 4.434 -6.366 1.00 0.00 C ATOM 368 OE1 GLN A 130 -2.433 5.542 -5.636 1.00 0.00 O flip ATOM 369 NE2 GLN A 130 -2.437 4.446 -7.596 1.00 0.00 N flip ATOM 0 H GLN A 130 -0.676 -0.229 -6.524 1.00 0.00 H new ATOM 0 HA GLN A 130 -0.702 1.492 -4.160 1.00 0.00 H new ATOM 0 HB2 GLN A 130 -0.636 2.621 -6.274 1.00 0.00 H new ATOM 0 HB3 GLN A 130 -1.903 1.612 -6.943 1.00 0.00 H new ATOM 0 HG2 GLN A 130 -3.600 2.713 -5.758 1.00 0.00 H new ATOM 0 HG3 GLN A 130 -2.500 3.323 -4.538 1.00 0.00 H new ATOM 0 HE21 GLN A 130 -2.479 3.570 -8.117 1.00 0.00 H new ATOM 0 HE22 GLN A 130 -2.356 5.332 -8.095 1.00 0.00 H new ATOM 378 N CYS A 131 -3.042 1.140 -3.307 1.00 0.00 N ATOM 379 CA CYS A 131 -4.283 0.737 -2.656 1.00 0.00 C ATOM 380 C CYS A 131 -5.464 0.858 -3.615 1.00 0.00 C ATOM 381 O CYS A 131 -5.453 1.684 -4.527 1.00 0.00 O ATOM 382 CB CYS A 131 -4.532 1.591 -1.412 1.00 0.00 C ATOM 383 SG CYS A 131 -5.967 1.062 -0.421 1.00 0.00 S ATOM 0 H CYS A 131 -2.568 1.925 -2.861 1.00 0.00 H new ATOM 0 HA CYS A 131 -4.185 -0.307 -2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 131 -3.642 1.567 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 131 -4.678 2.627 -1.719 1.00 0.00 H new ATOM 0 HG CYS A 131 -6.454 -0.037 -0.915 1.00 0.00 H new ATOM 388 N GLU A 132 -6.481 0.030 -3.400 1.00 0.00 N ATOM 389 CA GLU A 132 -7.669 0.045 -4.246 1.00 0.00 C ATOM 390 C GLU A 132 -8.698 1.042 -3.721 1.00 0.00 C ATOM 391 O GLU A 132 -9.878 0.973 -4.066 1.00 0.00 O ATOM 392 CB GLU A 132 -8.289 -1.353 -4.318 1.00 0.00 C ATOM 393 CG GLU A 132 -8.132 -2.019 -5.675 1.00 0.00 C ATOM 394 CD GLU A 132 -9.213 -1.606 -6.655 1.00 0.00 C ATOM 395 OE1 GLU A 132 -10.243 -1.059 -6.208 1.00 0.00 O ATOM 396 OE2 GLU A 132 -9.029 -1.831 -7.870 1.00 0.00 O ATOM 0 H GLU A 132 -6.507 -0.659 -2.648 1.00 0.00 H new ATOM 0 HA GLU A 132 -7.367 0.353 -5.247 1.00 0.00 H new ATOM 0 HB2 GLU A 132 -7.830 -1.985 -3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 132 -9.350 -1.284 -4.077 1.00 0.00 H new ATOM 0 HG2 GLU A 132 -7.156 -1.767 -6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 132 -8.155 -3.101 -5.549 1.00 0.00 H new ATOM 403 N ASP A 133 -8.242 1.968 -2.885 1.00 0.00 N ATOM 404 CA ASP A 133 -9.121 2.981 -2.312 1.00 0.00 C ATOM 405 C ASP A 133 -8.698 4.379 -2.751 1.00 0.00 C ATOM 406 O ASP A 133 -7.617 4.850 -2.397 1.00 0.00 O ATOM 407 CB ASP A 133 -9.115 2.888 -0.785 1.00 0.00 C ATOM 408 CG ASP A 133 -9.920 3.995 -0.135 1.00 0.00 C ATOM 409 OD1 ASP A 133 -10.941 4.411 -0.722 1.00 0.00 O ATOM 410 OD2 ASP A 133 -9.531 4.445 0.963 1.00 0.00 O ATOM 0 H ASP A 133 -7.268 2.038 -2.589 1.00 0.00 H new ATOM 0 HA ASP A 133 -10.132 2.797 -2.675 1.00 0.00 H new ATOM 0 HB2 ASP A 133 -9.519 1.922 -0.481 1.00 0.00 H new ATOM 0 HB3 ASP A 133 -8.087 2.931 -0.425 1.00 0.00 H new ATOM 415 N GLN A 134 -9.556 5.036 -3.524 1.00 0.00 N ATOM 416 CA GLN A 134 -9.269 6.380 -4.012 1.00 0.00 C ATOM 417 C GLN A 134 -9.087 7.353 -2.852 1.00 0.00 C ATOM 418 O GLN A 134 -8.448 8.395 -2.998 1.00 0.00 O ATOM 419 CB GLN A 134 -10.396 6.864 -4.927 1.00 0.00 C ATOM 420 CG GLN A 134 -10.210 8.291 -5.418 1.00 0.00 C ATOM 421 CD GLN A 134 -11.164 9.265 -4.754 1.00 0.00 C ATOM 422 OE1 GLN A 134 -12.285 9.469 -5.221 1.00 0.00 O ATOM 423 NE2 GLN A 134 -10.723 9.872 -3.658 1.00 0.00 N ATOM 0 H GLN A 134 -10.455 4.660 -3.826 1.00 0.00 H new ATOM 0 HA GLN A 134 -8.339 6.343 -4.580 1.00 0.00 H new ATOM 0 HB2 GLN A 134 -10.465 6.199 -5.787 1.00 0.00 H new ATOM 0 HB3 GLN A 134 -11.343 6.793 -4.392 1.00 0.00 H new ATOM 0 HG2 GLN A 134 -9.184 8.606 -5.228 1.00 0.00 H new ATOM 0 HG3 GLN A 134 -10.358 8.322 -6.497 1.00 0.00 H new ATOM 0 HE21 GLN A 134 -9.787 9.673 -3.306 1.00 0.00 H new ATOM 0 HE22 GLN A 134 -11.321 10.538 -3.168 1.00 0.00 H new ATOM 432 N ARG A 135 -9.653 7.007 -1.701 1.00 0.00 N ATOM 433 CA ARG A 135 -9.554 7.851 -0.516 1.00 0.00 C ATOM 434 C ARG A 135 -8.289 7.531 0.275 1.00 0.00 C ATOM 435 O ARG A 135 -8.091 8.036 1.381 1.00 0.00 O ATOM 436 CB ARG A 135 -10.785 7.665 0.373 1.00 0.00 C ATOM 437 CG ARG A 135 -12.097 7.957 -0.336 1.00 0.00 C ATOM 438 CD ARG A 135 -12.373 9.450 -0.406 1.00 0.00 C ATOM 439 NE ARG A 135 -13.034 9.942 0.800 1.00 0.00 N ATOM 440 CZ ARG A 135 -13.187 11.231 1.081 1.00 0.00 C ATOM 441 NH1 ARG A 135 -12.730 12.154 0.246 1.00 0.00 N ATOM 442 NH2 ARG A 135 -13.800 11.600 2.199 1.00 0.00 N ATOM 0 H ARG A 135 -10.185 6.148 -1.563 1.00 0.00 H new ATOM 0 HA ARG A 135 -9.504 8.889 -0.843 1.00 0.00 H new ATOM 0 HB2 ARG A 135 -10.803 6.641 0.745 1.00 0.00 H new ATOM 0 HB3 ARG A 135 -10.698 8.318 1.241 1.00 0.00 H new ATOM 0 HG2 ARG A 135 -12.066 7.544 -1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 135 -12.913 7.459 0.188 1.00 0.00 H new ATOM 0 HD2 ARG A 135 -11.435 9.986 -0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 135 -12.997 9.663 -1.274 1.00 0.00 H new ATOM 0 HE ARG A 135 -13.398 9.258 1.463 1.00 0.00 H new ATOM 0 HH11 ARG A 135 -12.259 11.875 -0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 135 -12.849 13.143 0.464 1.00 0.00 H new ATOM 0 HH21 ARG A 135 -14.154 10.893 2.844 1.00 0.00 H new ATOM 0 HH22 ARG A 135 -13.917 12.590 2.414 1.00 0.00 H new ATOM 456 N CYS A 136 -7.436 6.688 -0.298 1.00 0.00 N ATOM 457 CA CYS A 136 -6.190 6.299 0.352 1.00 0.00 C ATOM 458 C CYS A 136 -4.993 6.592 -0.546 1.00 0.00 C ATOM 459 O CYS A 136 -4.099 7.354 -0.177 1.00 0.00 O ATOM 460 CB CYS A 136 -6.221 4.813 0.712 1.00 0.00 C ATOM 461 SG CYS A 136 -5.765 4.455 2.439 1.00 0.00 S ATOM 0 H CYS A 136 -7.585 6.261 -1.212 1.00 0.00 H new ATOM 0 HA CYS A 136 -6.087 6.885 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 136 -7.222 4.426 0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 136 -5.542 4.276 0.050 1.00 0.00 H new ATOM 0 HG CYS A 136 -6.462 3.447 2.872 1.00 0.00 H new ATOM 466 N GLN A 137 -4.983 5.982 -1.727 1.00 0.00 N ATOM 467 CA GLN A 137 -3.895 6.178 -2.678 1.00 0.00 C ATOM 468 C GLN A 137 -2.542 5.938 -2.015 1.00 0.00 C ATOM 469 O GLN A 137 -1.645 6.777 -2.090 1.00 0.00 O ATOM 470 CB GLN A 137 -3.947 7.591 -3.262 1.00 0.00 C ATOM 471 CG GLN A 137 -5.240 7.897 -4.000 1.00 0.00 C ATOM 472 CD GLN A 137 -5.093 7.783 -5.505 1.00 0.00 C ATOM 473 OE1 GLN A 137 -4.958 8.787 -6.205 1.00 0.00 O ATOM 474 NE2 GLN A 137 -5.119 6.555 -6.011 1.00 0.00 N ATOM 0 H GLN A 137 -5.715 5.349 -2.048 1.00 0.00 H new ATOM 0 HA GLN A 137 -4.017 5.455 -3.485 1.00 0.00 H new ATOM 0 HB2 GLN A 137 -3.819 8.313 -2.456 1.00 0.00 H new ATOM 0 HB3 GLN A 137 -3.108 7.724 -3.945 1.00 0.00 H new ATOM 0 HG2 GLN A 137 -6.018 7.213 -3.662 1.00 0.00 H new ATOM 0 HG3 GLN A 137 -5.569 8.905 -3.746 1.00 0.00 H new ATOM 0 HE21 GLN A 137 -5.233 5.751 -5.393 1.00 0.00 H new ATOM 0 HE22 GLN A 137 -5.025 6.416 -7.017 1.00 0.00 H new ATOM 483 N VAL A 138 -2.403 4.787 -1.365 1.00 0.00 N ATOM 484 CA VAL A 138 -1.160 4.436 -0.689 1.00 0.00 C ATOM 485 C VAL A 138 -0.494 3.235 -1.351 1.00 0.00 C ATOM 486 O VAL A 138 -1.113 2.184 -1.519 1.00 0.00 O ATOM 487 CB VAL A 138 -1.400 4.120 0.800 1.00 0.00 C ATOM 488 CG1 VAL A 138 -1.861 5.365 1.542 1.00 0.00 C ATOM 489 CG2 VAL A 138 -2.413 2.995 0.948 1.00 0.00 C ATOM 0 H VAL A 138 -3.136 4.082 -1.292 1.00 0.00 H new ATOM 0 HA VAL A 138 -0.502 5.302 -0.768 1.00 0.00 H new ATOM 0 HB VAL A 138 -0.459 3.791 1.241 1.00 0.00 H new ATOM 0 HG11 VAL A 138 -2.026 5.123 2.592 1.00 0.00 H new ATOM 0 HG12 VAL A 138 -1.098 6.139 1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 138 -2.791 5.727 1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 138 -2.571 2.784 2.006 1.00 0.00 H new ATOM 0 HG22 VAL A 138 -3.357 3.293 0.492 1.00 0.00 H new ATOM 0 HG23 VAL A 138 -2.038 2.100 0.452 1.00 0.00 H new ATOM 499 N TRP A 139 0.770 3.398 -1.724 1.00 0.00 N ATOM 500 CA TRP A 139 1.521 2.326 -2.368 1.00 0.00 C ATOM 501 C TRP A 139 2.251 1.476 -1.334 1.00 0.00 C ATOM 502 O TRP A 139 2.767 1.995 -0.345 1.00 0.00 O ATOM 503 CB TRP A 139 2.522 2.906 -3.368 1.00 0.00 C ATOM 504 CG TRP A 139 1.872 3.651 -4.495 1.00 0.00 C ATOM 505 CD1 TRP A 139 1.018 4.712 -4.392 1.00 0.00 C ATOM 506 CD2 TRP A 139 2.022 3.388 -5.895 1.00 0.00 C ATOM 507 NE1 TRP A 139 0.629 5.125 -5.644 1.00 0.00 N ATOM 508 CE2 TRP A 139 1.231 4.330 -6.582 1.00 0.00 C ATOM 509 CE3 TRP A 139 2.749 2.452 -6.634 1.00 0.00 C ATOM 510 CZ2 TRP A 139 1.148 4.358 -7.972 1.00 0.00 C ATOM 511 CZ3 TRP A 139 2.665 2.481 -8.013 1.00 0.00 C ATOM 512 CH2 TRP A 139 1.870 3.429 -8.670 1.00 0.00 C ATOM 0 H TRP A 139 1.296 4.262 -1.592 1.00 0.00 H new ATOM 0 HA TRP A 139 0.814 1.690 -2.900 1.00 0.00 H new ATOM 0 HB2 TRP A 139 3.202 3.577 -2.843 1.00 0.00 H new ATOM 0 HB3 TRP A 139 3.126 2.096 -3.778 1.00 0.00 H new ATOM 0 HD1 TRP A 139 0.696 5.160 -3.464 1.00 0.00 H new ATOM 0 HE1 TRP A 139 -0.006 5.899 -5.842 1.00 0.00 H new ATOM 0 HE3 TRP A 139 3.366 1.718 -6.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 139 0.535 5.087 -8.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 139 3.222 1.761 -8.594 1.00 0.00 H new ATOM 0 HH2 TRP A 139 1.826 3.426 -9.749 1.00 0.00 H new ATOM 523 N GLN A 140 2.290 0.169 -1.571 1.00 0.00 N ATOM 524 CA GLN A 140 2.957 -0.753 -0.658 1.00 0.00 C ATOM 525 C GLN A 140 3.753 -1.801 -1.429 1.00 0.00 C ATOM 526 O GLN A 140 3.572 -1.970 -2.635 1.00 0.00 O ATOM 527 CB GLN A 140 1.933 -1.437 0.248 1.00 0.00 C ATOM 528 CG GLN A 140 1.229 -0.484 1.200 1.00 0.00 C ATOM 529 CD GLN A 140 0.831 -1.148 2.503 1.00 0.00 C ATOM 530 OE1 GLN A 140 0.917 -2.368 2.643 1.00 0.00 O ATOM 531 NE2 GLN A 140 0.392 -0.347 3.467 1.00 0.00 N ATOM 0 H GLN A 140 1.868 -0.276 -2.386 1.00 0.00 H new ATOM 0 HA GLN A 140 3.649 -0.178 -0.042 1.00 0.00 H new ATOM 0 HB2 GLN A 140 1.187 -1.935 -0.372 1.00 0.00 H new ATOM 0 HB3 GLN A 140 2.434 -2.212 0.828 1.00 0.00 H new ATOM 0 HG2 GLN A 140 1.884 0.361 1.413 1.00 0.00 H new ATOM 0 HG3 GLN A 140 0.339 -0.083 0.714 1.00 0.00 H new ATOM 0 HE21 GLN A 140 0.337 0.659 3.308 1.00 0.00 H new ATOM 0 HE22 GLN A 140 0.110 -0.738 4.366 1.00 0.00 H new ATOM 540 N HIS A 141 4.636 -2.502 -0.724 1.00 0.00 N ATOM 541 CA HIS A 141 5.460 -3.535 -1.342 1.00 0.00 C ATOM 542 C HIS A 141 4.683 -4.841 -1.478 1.00 0.00 C ATOM 543 O HIS A 141 4.288 -5.447 -0.480 1.00 0.00 O ATOM 544 CB HIS A 141 6.728 -3.765 -0.520 1.00 0.00 C ATOM 545 CG HIS A 141 7.673 -2.602 -0.538 1.00 0.00 C ATOM 546 ND1 HIS A 141 7.834 -1.606 -1.440 1.00 0.00 N flip ATOM 547 CD2 HIS A 141 8.596 -2.368 0.459 1.00 0.00 C flip ATOM 548 CE1 HIS A 141 8.841 -0.796 -0.976 1.00 0.00 C flip ATOM 549 NE2 HIS A 141 9.283 -1.277 0.171 1.00 0.00 N flip ATOM 0 H HIS A 141 4.799 -2.374 0.275 1.00 0.00 H new ATOM 0 HA HIS A 141 5.740 -3.194 -2.339 1.00 0.00 H new ATOM 0 HB2 HIS A 141 6.449 -3.980 0.511 1.00 0.00 H new ATOM 0 HB3 HIS A 141 7.243 -4.647 -0.901 1.00 0.00 H new ATOM 0 HD1 HIS A 141 7.306 -1.480 -2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 141 8.736 -2.980 1.338 1.00 0.00 H new ATOM 0 HE1 HIS A 141 9.211 0.091 -1.469 1.00 0.00 H new ATOM 557 N LEU A 142 4.467 -5.269 -2.716 1.00 0.00 N ATOM 558 CA LEU A 142 3.737 -6.504 -2.982 1.00 0.00 C ATOM 559 C LEU A 142 4.415 -7.693 -2.311 1.00 0.00 C ATOM 560 O LEU A 142 3.757 -8.655 -1.918 1.00 0.00 O ATOM 561 CB LEU A 142 3.635 -6.744 -4.490 1.00 0.00 C ATOM 562 CG LEU A 142 2.274 -6.454 -5.125 1.00 0.00 C ATOM 563 CD1 LEU A 142 2.310 -6.742 -6.618 1.00 0.00 C ATOM 564 CD2 LEU A 142 1.184 -7.271 -4.448 1.00 0.00 C ATOM 0 H LEU A 142 4.787 -4.780 -3.552 1.00 0.00 H new ATOM 0 HA LEU A 142 2.734 -6.401 -2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 142 4.384 -6.128 -4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 142 3.893 -7.784 -4.691 1.00 0.00 H new ATOM 0 HG LEU A 142 2.047 -5.397 -4.985 1.00 0.00 H new ATOM 0 HD11 LEU A 142 1.333 -6.530 -7.053 1.00 0.00 H new ATOM 0 HD12 LEU A 142 3.063 -6.112 -7.092 1.00 0.00 H new ATOM 0 HD13 LEU A 142 2.560 -7.791 -6.780 1.00 0.00 H new ATOM 0 HD21 LEU A 142 0.223 -7.052 -4.913 1.00 0.00 H new ATOM 0 HD22 LEU A 142 1.405 -8.333 -4.556 1.00 0.00 H new ATOM 0 HD23 LEU A 142 1.142 -7.015 -3.389 1.00 0.00 H new ATOM 576 N ASN A 143 5.736 -7.619 -2.181 1.00 0.00 N ATOM 577 CA ASN A 143 6.504 -8.689 -1.555 1.00 0.00 C ATOM 578 C ASN A 143 6.344 -8.658 -0.038 1.00 0.00 C ATOM 579 O ASN A 143 6.574 -9.658 0.642 1.00 0.00 O ATOM 580 CB ASN A 143 7.983 -8.568 -1.926 1.00 0.00 C ATOM 581 CG ASN A 143 8.192 -8.379 -3.417 1.00 0.00 C ATOM 582 OD1 ASN A 143 8.976 -7.531 -3.842 1.00 0.00 O ATOM 583 ND2 ASN A 143 7.488 -9.171 -4.217 1.00 0.00 N ATOM 0 H ASN A 143 6.297 -6.829 -2.501 1.00 0.00 H new ATOM 0 HA ASN A 143 6.121 -9.641 -1.923 1.00 0.00 H new ATOM 0 HB2 ASN A 143 8.421 -7.726 -1.391 1.00 0.00 H new ATOM 0 HB3 ASN A 143 8.511 -9.463 -1.598 1.00 0.00 H new ATOM 0 HD21 ASN A 143 7.586 -9.090 -5.229 1.00 0.00 H new ATOM 0 HD22 ASN A 143 6.850 -9.860 -3.819 1.00 0.00 H new ATOM 590 N CYS A 144 5.949 -7.503 0.486 1.00 0.00 N ATOM 591 CA CYS A 144 5.758 -7.339 1.922 1.00 0.00 C ATOM 592 C CYS A 144 4.315 -7.640 2.316 1.00 0.00 C ATOM 593 O CYS A 144 4.037 -8.022 3.453 1.00 0.00 O ATOM 594 CB CYS A 144 6.130 -5.918 2.348 1.00 0.00 C ATOM 595 SG CYS A 144 7.908 -5.544 2.221 1.00 0.00 S ATOM 0 H CYS A 144 5.755 -6.666 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 144 6.411 -8.046 2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 144 5.576 -5.209 1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 144 5.810 -5.764 3.379 1.00 0.00 H new ATOM 0 HG CYS A 144 8.154 -4.404 2.795 1.00 0.00 H new ATOM 600 N VAL A 145 3.400 -7.464 1.369 1.00 0.00 N ATOM 601 CA VAL A 145 1.985 -7.717 1.616 1.00 0.00 C ATOM 602 C VAL A 145 1.543 -9.030 0.980 1.00 0.00 C ATOM 603 O VAL A 145 0.347 -9.300 0.854 1.00 0.00 O ATOM 604 CB VAL A 145 1.107 -6.575 1.072 1.00 0.00 C ATOM 605 CG1 VAL A 145 1.261 -5.328 1.930 1.00 0.00 C ATOM 606 CG2 VAL A 145 1.455 -6.280 -0.379 1.00 0.00 C ATOM 0 H VAL A 145 3.613 -7.147 0.423 1.00 0.00 H new ATOM 0 HA VAL A 145 1.858 -7.779 2.697 1.00 0.00 H new ATOM 0 HB VAL A 145 0.064 -6.890 1.115 1.00 0.00 H new ATOM 0 HG11 VAL A 145 0.633 -4.532 1.530 1.00 0.00 H new ATOM 0 HG12 VAL A 145 0.958 -5.550 2.953 1.00 0.00 H new ATOM 0 HG13 VAL A 145 2.303 -5.007 1.922 1.00 0.00 H new ATOM 0 HG21 VAL A 145 0.825 -5.470 -0.747 1.00 0.00 H new ATOM 0 HG22 VAL A 145 2.502 -5.985 -0.449 1.00 0.00 H new ATOM 0 HG23 VAL A 145 1.288 -7.173 -0.982 1.00 0.00 H new ATOM 616 N LEU A 146 2.513 -9.844 0.580 1.00 0.00 N ATOM 617 CA LEU A 146 2.225 -11.131 -0.044 1.00 0.00 C ATOM 618 C LEU A 146 2.311 -12.262 0.977 1.00 0.00 C ATOM 619 O LEU A 146 3.305 -12.392 1.691 1.00 0.00 O ATOM 620 CB LEU A 146 3.198 -11.392 -1.195 1.00 0.00 C ATOM 621 CG LEU A 146 2.635 -11.209 -2.604 1.00 0.00 C ATOM 622 CD1 LEU A 146 3.721 -11.430 -3.646 1.00 0.00 C ATOM 623 CD2 LEU A 146 1.467 -12.157 -2.839 1.00 0.00 C ATOM 0 H LEU A 146 3.507 -9.636 0.677 1.00 0.00 H new ATOM 0 HA LEU A 146 1.209 -11.097 -0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 146 4.054 -10.727 -1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 146 3.572 -12.412 -1.104 1.00 0.00 H new ATOM 0 HG LEU A 146 2.272 -10.186 -2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 146 3.301 -11.296 -4.643 1.00 0.00 H new ATOM 0 HD12 LEU A 146 4.526 -10.711 -3.491 1.00 0.00 H new ATOM 0 HD13 LEU A 146 4.115 -12.442 -3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 146 1.079 -12.013 -3.847 1.00 0.00 H new ATOM 0 HD22 LEU A 146 1.805 -13.187 -2.724 1.00 0.00 H new ATOM 0 HD23 LEU A 146 0.680 -11.951 -2.114 1.00 0.00 H new ATOM 759 N GLU A 156 0.463 -15.286 -3.029 1.00 0.00 N ATOM 760 CA GLU A 156 -0.875 -15.032 -3.548 1.00 0.00 C ATOM 761 C GLU A 156 -1.105 -13.538 -3.753 1.00 0.00 C ATOM 762 O GLU A 156 -1.298 -12.790 -2.794 1.00 0.00 O ATOM 763 CB GLU A 156 -1.931 -15.595 -2.595 1.00 0.00 C ATOM 764 CG GLU A 156 -3.350 -15.177 -2.942 1.00 0.00 C ATOM 765 CD GLU A 156 -4.377 -16.227 -2.566 1.00 0.00 C ATOM 766 OE1 GLU A 156 -4.425 -16.613 -1.379 1.00 0.00 O ATOM 767 OE2 GLU A 156 -5.133 -16.663 -3.459 1.00 0.00 O ATOM 0 HA GLU A 156 -0.963 -15.531 -4.513 1.00 0.00 H new ATOM 0 HB2 GLU A 156 -1.870 -16.683 -2.601 1.00 0.00 H new ATOM 0 HB3 GLU A 156 -1.703 -15.269 -1.580 1.00 0.00 H new ATOM 0 HG2 GLU A 156 -3.585 -14.244 -2.429 1.00 0.00 H new ATOM 0 HG3 GLU A 156 -3.415 -14.978 -4.012 1.00 0.00 H new ATOM 774 N VAL A 157 -1.081 -13.109 -5.011 1.00 0.00 N ATOM 775 CA VAL A 157 -1.287 -11.704 -5.344 1.00 0.00 C ATOM 776 C VAL A 157 -2.701 -11.463 -5.861 1.00 0.00 C ATOM 777 O VAL A 157 -3.004 -11.676 -7.035 1.00 0.00 O ATOM 778 CB VAL A 157 -0.277 -11.224 -6.403 1.00 0.00 C ATOM 779 CG1 VAL A 157 -0.456 -9.739 -6.677 1.00 0.00 C ATOM 780 CG2 VAL A 157 1.146 -11.524 -5.955 1.00 0.00 C ATOM 0 H VAL A 157 -0.921 -13.714 -5.816 1.00 0.00 H new ATOM 0 HA VAL A 157 -1.137 -11.136 -4.426 1.00 0.00 H new ATOM 0 HB VAL A 157 -0.464 -11.765 -7.331 1.00 0.00 H new ATOM 0 HG11 VAL A 157 0.266 -9.418 -7.428 1.00 0.00 H new ATOM 0 HG12 VAL A 157 -1.466 -9.556 -7.043 1.00 0.00 H new ATOM 0 HG13 VAL A 157 -0.297 -9.177 -5.757 1.00 0.00 H new ATOM 0 HG21 VAL A 157 1.847 -11.178 -6.715 1.00 0.00 H new ATOM 0 HG22 VAL A 157 1.347 -11.010 -5.015 1.00 0.00 H new ATOM 0 HG23 VAL A 157 1.264 -12.598 -5.814 1.00 0.00 H new ATOM 790 N PRO A 158 -3.589 -11.007 -4.965 1.00 0.00 N ATOM 791 CA PRO A 158 -4.986 -10.726 -5.308 1.00 0.00 C ATOM 792 C PRO A 158 -5.127 -9.507 -6.213 1.00 0.00 C ATOM 793 O PRO A 158 -4.215 -8.690 -6.341 1.00 0.00 O ATOM 794 CB PRO A 158 -5.638 -10.461 -3.948 1.00 0.00 C ATOM 795 CG PRO A 158 -4.522 -9.998 -3.077 1.00 0.00 C ATOM 796 CD PRO A 158 -3.297 -10.731 -3.548 1.00 0.00 C ATOM 0 HA PRO A 158 -5.443 -11.546 -5.863 1.00 0.00 H new ATOM 0 HB2 PRO A 158 -6.420 -9.706 -4.024 1.00 0.00 H new ATOM 0 HB3 PRO A 158 -6.103 -11.363 -3.550 1.00 0.00 H new ATOM 0 HG2 PRO A 158 -4.386 -8.919 -3.157 1.00 0.00 H new ATOM 0 HG3 PRO A 158 -4.729 -10.216 -2.029 1.00 0.00 H new ATOM 0 HD2 PRO A 158 -2.398 -10.126 -3.433 1.00 0.00 H new ATOM 0 HD3 PRO A 158 -3.137 -11.650 -2.984 1.00 0.00 H new ATOM 804 N PRO A 159 -6.296 -9.380 -6.858 1.00 0.00 N ATOM 805 CA PRO A 159 -6.584 -8.263 -7.762 1.00 0.00 C ATOM 806 C PRO A 159 -6.738 -6.940 -7.019 1.00 0.00 C ATOM 807 O PRO A 159 -6.203 -5.914 -7.440 1.00 0.00 O ATOM 808 CB PRO A 159 -7.908 -8.667 -8.415 1.00 0.00 C ATOM 809 CG PRO A 159 -8.551 -9.583 -7.432 1.00 0.00 C ATOM 810 CD PRO A 159 -7.428 -10.317 -6.754 1.00 0.00 C ATOM 0 HA PRO A 159 -5.775 -8.096 -8.474 1.00 0.00 H new ATOM 0 HB2 PRO A 159 -8.534 -7.797 -8.613 1.00 0.00 H new ATOM 0 HB3 PRO A 159 -7.743 -9.165 -9.371 1.00 0.00 H new ATOM 0 HG2 PRO A 159 -9.145 -9.024 -6.709 1.00 0.00 H new ATOM 0 HG3 PRO A 159 -9.227 -10.278 -7.930 1.00 0.00 H new ATOM 0 HD2 PRO A 159 -7.667 -10.545 -5.715 1.00 0.00 H new ATOM 0 HD3 PRO A 159 -7.212 -11.265 -7.247 1.00 0.00 H new ATOM 818 N VAL A 160 -7.472 -6.971 -5.911 1.00 0.00 N ATOM 819 CA VAL A 160 -7.695 -5.775 -5.108 1.00 0.00 C ATOM 820 C VAL A 160 -6.841 -5.794 -3.846 1.00 0.00 C ATOM 821 O VAL A 160 -6.908 -6.733 -3.052 1.00 0.00 O ATOM 822 CB VAL A 160 -9.176 -5.634 -4.711 1.00 0.00 C ATOM 823 CG1 VAL A 160 -9.356 -4.499 -3.714 1.00 0.00 C ATOM 824 CG2 VAL A 160 -10.039 -5.412 -5.945 1.00 0.00 C ATOM 0 H VAL A 160 -7.922 -7.812 -5.549 1.00 0.00 H new ATOM 0 HA VAL A 160 -7.409 -4.922 -5.724 1.00 0.00 H new ATOM 0 HB VAL A 160 -9.496 -6.560 -4.233 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -10.409 -4.414 -3.445 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -8.768 -4.704 -2.819 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -9.020 -3.564 -4.162 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -11.083 -5.314 -5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -9.720 -4.502 -6.453 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -9.933 -6.261 -6.621 1.00 0.00 H new ATOM 834 N PHE A 161 -6.038 -4.750 -3.665 1.00 0.00 N ATOM 835 CA PHE A 161 -5.170 -4.646 -2.498 1.00 0.00 C ATOM 836 C PHE A 161 -5.585 -3.473 -1.614 1.00 0.00 C ATOM 837 O PHE A 161 -5.703 -2.341 -2.082 1.00 0.00 O ATOM 838 CB PHE A 161 -3.713 -4.481 -2.934 1.00 0.00 C ATOM 839 CG PHE A 161 -2.830 -3.900 -1.866 1.00 0.00 C ATOM 840 CD1 PHE A 161 -2.274 -4.712 -0.891 1.00 0.00 C ATOM 841 CD2 PHE A 161 -2.556 -2.542 -1.838 1.00 0.00 C ATOM 842 CE1 PHE A 161 -1.462 -4.180 0.093 1.00 0.00 C ATOM 843 CE2 PHE A 161 -1.745 -2.004 -0.857 1.00 0.00 C ATOM 844 CZ PHE A 161 -1.196 -2.825 0.110 1.00 0.00 C ATOM 0 H PHE A 161 -5.971 -3.964 -4.312 1.00 0.00 H new ATOM 0 HA PHE A 161 -5.267 -5.565 -1.920 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -3.319 -5.453 -3.231 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -3.676 -3.839 -3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -2.477 -5.773 -0.900 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -2.981 -1.896 -2.592 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -1.036 -4.824 0.848 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -1.540 -0.944 -0.846 1.00 0.00 H new ATOM 0 HZ PHE A 161 -0.560 -2.408 0.877 1.00 0.00 H new ATOM 854 N TYR A 162 -5.804 -3.754 -0.335 1.00 0.00 N ATOM 855 CA TYR A 162 -6.209 -2.724 0.615 1.00 0.00 C ATOM 856 C TYR A 162 -5.209 -2.618 1.762 1.00 0.00 C ATOM 857 O TYR A 162 -4.971 -3.586 2.486 1.00 0.00 O ATOM 858 CB TYR A 162 -7.603 -3.027 1.165 1.00 0.00 C ATOM 859 CG TYR A 162 -8.714 -2.781 0.169 1.00 0.00 C ATOM 860 CD1 TYR A 162 -8.758 -1.609 -0.577 1.00 0.00 C ATOM 861 CD2 TYR A 162 -9.720 -3.719 -0.026 1.00 0.00 C ATOM 862 CE1 TYR A 162 -9.771 -1.380 -1.488 1.00 0.00 C ATOM 863 CE2 TYR A 162 -10.736 -3.499 -0.936 1.00 0.00 C ATOM 864 CZ TYR A 162 -10.758 -2.328 -1.663 1.00 0.00 C ATOM 865 OH TYR A 162 -11.768 -2.103 -2.570 1.00 0.00 O ATOM 0 H TYR A 162 -5.708 -4.686 0.068 1.00 0.00 H new ATOM 0 HA TYR A 162 -6.234 -1.770 0.089 1.00 0.00 H new ATOM 0 HB2 TYR A 162 -7.639 -4.068 1.487 1.00 0.00 H new ATOM 0 HB3 TYR A 162 -7.777 -2.414 2.049 1.00 0.00 H new ATOM 0 HD1 TYR A 162 -7.987 -0.865 -0.442 1.00 0.00 H new ATOM 0 HD2 TYR A 162 -9.708 -4.636 0.544 1.00 0.00 H new ATOM 0 HE1 TYR A 162 -9.790 -0.464 -2.060 1.00 0.00 H new ATOM 0 HE2 TYR A 162 -11.509 -4.240 -1.077 1.00 0.00 H new ATOM 0 HH TYR A 162 -12.381 -2.868 -2.573 1.00 0.00 H new ATOM 875 N CYS A 163 -4.626 -1.435 1.923 1.00 0.00 N ATOM 876 CA CYS A 163 -3.652 -1.199 2.982 1.00 0.00 C ATOM 877 C CYS A 163 -4.247 -1.522 4.350 1.00 0.00 C ATOM 878 O CYS A 163 -5.391 -1.962 4.452 1.00 0.00 O ATOM 879 CB CYS A 163 -3.175 0.254 2.951 1.00 0.00 C ATOM 880 SG CYS A 163 -4.363 1.442 3.654 1.00 0.00 S ATOM 0 H CYS A 163 -4.811 -0.624 1.333 1.00 0.00 H new ATOM 0 HA CYS A 163 -2.800 -1.857 2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 163 -2.236 0.329 3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 163 -2.965 0.534 1.919 1.00 0.00 H new ATOM 0 HG CYS A 163 -4.548 2.418 2.816 1.00 0.00 H new ATOM 885 N GLU A 164 -3.460 -1.298 5.398 1.00 0.00 N ATOM 886 CA GLU A 164 -3.909 -1.565 6.760 1.00 0.00 C ATOM 887 C GLU A 164 -5.155 -0.749 7.092 1.00 0.00 C ATOM 888 O GLU A 164 -6.131 -1.275 7.629 1.00 0.00 O ATOM 889 CB GLU A 164 -2.796 -1.246 7.760 1.00 0.00 C ATOM 890 CG GLU A 164 -2.237 0.160 7.621 1.00 0.00 C ATOM 891 CD GLU A 164 -0.987 0.375 8.450 1.00 0.00 C ATOM 892 OE1 GLU A 164 -0.873 -0.251 9.524 1.00 0.00 O ATOM 893 OE2 GLU A 164 -0.122 1.170 8.026 1.00 0.00 O ATOM 0 H GLU A 164 -2.510 -0.933 5.330 1.00 0.00 H new ATOM 0 HA GLU A 164 -4.159 -2.624 6.831 1.00 0.00 H new ATOM 0 HB2 GLU A 164 -3.180 -1.377 8.772 1.00 0.00 H new ATOM 0 HB3 GLU A 164 -1.986 -1.964 7.631 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -2.011 0.355 6.573 1.00 0.00 H new ATOM 0 HG3 GLU A 164 -2.997 0.881 7.923 1.00 0.00 H new ATOM 900 N LEU A 165 -5.115 0.539 6.769 1.00 0.00 N ATOM 901 CA LEU A 165 -6.240 1.429 7.033 1.00 0.00 C ATOM 902 C LEU A 165 -7.534 0.855 6.465 1.00 0.00 C ATOM 903 O LEU A 165 -8.498 0.626 7.196 1.00 0.00 O ATOM 904 CB LEU A 165 -5.974 2.811 6.431 1.00 0.00 C ATOM 905 CG LEU A 165 -4.580 3.390 6.672 1.00 0.00 C ATOM 906 CD1 LEU A 165 -4.489 4.807 6.127 1.00 0.00 C ATOM 907 CD2 LEU A 165 -4.240 3.365 8.155 1.00 0.00 C ATOM 0 H LEU A 165 -4.316 0.990 6.324 1.00 0.00 H new ATOM 0 HA LEU A 165 -6.350 1.524 8.113 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -6.142 2.755 5.355 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.710 3.508 6.832 1.00 0.00 H new ATOM 0 HG LEU A 165 -3.855 2.771 6.143 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -3.490 5.203 6.308 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -4.688 4.798 5.055 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -5.225 5.437 6.627 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -3.244 3.781 8.307 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -4.969 3.959 8.706 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -4.263 2.337 8.516 1.00 0.00 H new ATOM 919 N CYS A 166 -7.548 0.623 5.156 1.00 0.00 N ATOM 920 CA CYS A 166 -8.722 0.074 4.489 1.00 0.00 C ATOM 921 C CYS A 166 -8.998 -1.351 4.960 1.00 0.00 C ATOM 922 O CYS A 166 -10.138 -1.816 4.930 1.00 0.00 O ATOM 923 CB CYS A 166 -8.528 0.093 2.972 1.00 0.00 C ATOM 924 SG CYS A 166 -8.215 1.751 2.283 1.00 0.00 S ATOM 0 H CYS A 166 -6.759 0.807 4.537 1.00 0.00 H new ATOM 0 HA CYS A 166 -9.580 0.696 4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 166 -7.693 -0.559 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 166 -9.416 -0.324 2.498 1.00 0.00 H new ATOM 0 HG CYS A 166 -7.398 1.655 1.276 1.00 0.00 H new ATOM 929 N ARG A 167 -7.947 -2.039 5.393 1.00 0.00 N ATOM 930 CA ARG A 167 -8.075 -3.411 5.869 1.00 0.00 C ATOM 931 C ARG A 167 -8.873 -3.464 7.168 1.00 0.00 C ATOM 932 O ARG A 167 -9.817 -4.244 7.299 1.00 0.00 O ATOM 933 CB ARG A 167 -6.693 -4.032 6.081 1.00 0.00 C ATOM 934 CG ARG A 167 -6.206 -4.853 4.899 1.00 0.00 C ATOM 935 CD ARG A 167 -6.063 -6.323 5.262 1.00 0.00 C ATOM 936 NE ARG A 167 -4.738 -6.629 5.795 1.00 0.00 N ATOM 937 CZ ARG A 167 -4.372 -7.838 6.204 1.00 0.00 C ATOM 938 NH1 ARG A 167 -5.227 -8.850 6.142 1.00 0.00 N ATOM 939 NH2 ARG A 167 -3.148 -8.038 6.677 1.00 0.00 N ATOM 0 H ARG A 167 -6.997 -1.669 5.424 1.00 0.00 H new ATOM 0 HA ARG A 167 -8.610 -3.983 5.111 1.00 0.00 H new ATOM 0 HB2 ARG A 167 -5.974 -3.238 6.281 1.00 0.00 H new ATOM 0 HB3 ARG A 167 -6.721 -4.667 6.966 1.00 0.00 H new ATOM 0 HG2 ARG A 167 -6.905 -4.748 4.069 1.00 0.00 H new ATOM 0 HG3 ARG A 167 -5.246 -4.467 4.557 1.00 0.00 H new ATOM 0 HD2 ARG A 167 -6.821 -6.590 5.999 1.00 0.00 H new ATOM 0 HD3 ARG A 167 -6.248 -6.934 4.379 1.00 0.00 H new ATOM 0 HE ARG A 167 -4.057 -5.873 5.856 1.00 0.00 H new ATOM 0 HH11 ARG A 167 -6.169 -8.701 5.779 1.00 0.00 H new ATOM 0 HH12 ARG A 167 -4.943 -9.778 6.457 1.00 0.00 H new ATOM 0 HH21 ARG A 167 -2.487 -7.262 6.727 1.00 0.00 H new ATOM 0 HH22 ARG A 167 -2.868 -8.967 6.991 1.00 0.00 H new