USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 280 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 CYS SG : rot 50:sc= -1.22 USER MOD Set 1.2: A 204 HIS : no HE2:sc= -0.264 K(o=-3.4,f=-6.7) USER MOD Set 1.3: A 207 HIS : no HD1:sc= -1.93 K(o=-3.4,f=-7.4) USER MOD Set 2.1: A 175 CYS SG : rot -134:sc= 0.319 USER MOD Set 2.2: A 178 HIS : no HD1:sc= -2.6! C(o=-1.9!,f=-3.4!) USER MOD Set 2.3: A 195 CYS SG : rot -92:sc= 0.194 USER MOD Set 2.4: A 198 CYS SG : rot 131:sc= 0.163 USER MOD Single : A 174 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 184 ASN : amide:sc= -0.232 K(o=-0.23,f=-1.4) USER MOD Single : A 185 MET CE :methyl -144:sc= -0.114 (180deg=-0.503) USER MOD Single : A 186 TYR OH : rot -35:sc= -0.479 USER MOD Single : A 189 THR OG1 : rot 180:sc= 0 USER MOD Single : A 192 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 199 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 GLN : amide:sc= -0.136 K(o=-0.14,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 98 N MET A 174 16.467 5.584 -2.140 1.00 51.21 N ATOM 99 CA MET A 174 17.354 5.113 -1.084 1.00 43.22 C ATOM 100 C MET A 174 18.728 4.759 -1.646 1.00 4.31 C ATOM 101 O MET A 174 18.871 4.653 -2.863 1.00 35.13 O ATOM 102 CB MET A 174 16.749 3.896 -0.384 1.00 12.14 C ATOM 103 CG MET A 174 15.309 4.102 0.057 1.00 11.33 C ATOM 104 SD MET A 174 14.160 2.992 -0.779 1.00 20.20 S ATOM 105 CE MET A 174 13.003 4.165 -1.480 1.00 43.34 C ATOM 0 HA MET A 174 17.473 5.918 -0.359 1.00 43.22 H new ATOM 0 HB2 MET A 174 16.795 3.040 -1.057 1.00 12.14 H new ATOM 0 HB3 MET A 174 17.356 3.650 0.487 1.00 12.14 H new ATOM 0 HG2 MET A 174 15.238 3.949 1.134 1.00 11.33 H new ATOM 0 HG3 MET A 174 15.018 5.134 -0.138 1.00 11.33 H new ATOM 0 HE1 MET A 174 12.229 3.629 -2.030 1.00 43.34 H new ATOM 0 HE2 MET A 174 12.543 4.745 -0.680 1.00 43.34 H new ATOM 0 HE3 MET A 174 13.531 4.836 -2.158 1.00 43.34 H new ATOM 115 N CYS A 175 19.697 4.588 -0.759 1.00 11.12 N ATOM 116 CA CYS A 175 21.046 4.249 -1.180 1.00 44.32 C ATOM 117 C CYS A 175 20.999 2.900 -1.900 1.00 60.33 C ATOM 118 O CYS A 175 20.048 2.127 -1.779 1.00 11.53 O ATOM 119 CB CYS A 175 22.020 4.233 -0.001 1.00 3.52 C ATOM 120 SG CYS A 175 23.601 5.018 -0.484 1.00 21.04 S ATOM 0 H CYS A 175 19.575 4.678 0.250 1.00 11.12 H new ATOM 0 HA CYS A 175 21.419 5.012 -1.863 1.00 44.32 H new ATOM 0 HB2 CYS A 175 21.586 4.762 0.847 1.00 3.52 H new ATOM 0 HB3 CYS A 175 22.197 3.207 0.321 1.00 3.52 H new ATOM 0 HG CYS A 175 24.593 4.280 -0.081 1.00 21.04 H new ATOM 125 N LEU A 176 22.056 2.632 -2.659 1.00 1.14 N ATOM 126 CA LEU A 176 22.162 1.386 -3.410 1.00 21.14 C ATOM 127 C LEU A 176 22.329 0.195 -2.470 1.00 54.22 C ATOM 128 O LEU A 176 21.578 -0.776 -2.546 1.00 63.32 O ATOM 129 CB LEU A 176 23.342 1.451 -4.381 1.00 25.11 C ATOM 130 CG LEU A 176 23.143 2.322 -5.622 1.00 40.20 C ATOM 131 CD1 LEU A 176 23.740 3.705 -5.405 1.00 72.33 C ATOM 132 CD2 LEU A 176 23.760 1.659 -6.844 1.00 62.42 C ATOM 0 H LEU A 176 22.851 3.261 -2.771 1.00 1.14 H new ATOM 0 HA LEU A 176 21.240 1.253 -3.976 1.00 21.14 H new ATOM 0 HB2 LEU A 176 24.213 1.820 -3.839 1.00 25.11 H new ATOM 0 HB3 LEU A 176 23.575 0.437 -4.707 1.00 25.11 H new ATOM 0 HG LEU A 176 22.073 2.434 -5.796 1.00 40.20 H new ATOM 0 HD11 LEU A 176 23.589 4.311 -6.298 1.00 72.33 H new ATOM 0 HD12 LEU A 176 23.252 4.183 -4.556 1.00 72.33 H new ATOM 0 HD13 LEU A 176 24.808 3.613 -5.205 1.00 72.33 H new ATOM 0 HD21 LEU A 176 23.609 2.293 -7.717 1.00 62.42 H new ATOM 0 HD22 LEU A 176 24.828 1.516 -6.680 1.00 62.42 H new ATOM 0 HD23 LEU A 176 23.286 0.692 -7.011 1.00 62.42 H new ATOM 144 N GLU A 177 23.315 0.282 -1.583 1.00 31.10 N ATOM 145 CA GLU A 177 23.577 -0.788 -0.628 1.00 32.13 C ATOM 146 C GLU A 177 22.680 -0.653 0.600 1.00 22.34 C ATOM 147 O GLU A 177 22.244 -1.650 1.177 1.00 60.33 O ATOM 148 CB GLU A 177 25.047 -0.774 -0.203 1.00 12.42 C ATOM 149 CG GLU A 177 25.948 -1.606 -1.100 1.00 11.35 C ATOM 150 CD GLU A 177 25.874 -3.087 -0.789 1.00 34.23 C ATOM 151 OE1 GLU A 177 24.810 -3.692 -1.034 1.00 34.54 O ATOM 152 OE2 GLU A 177 26.880 -3.642 -0.299 1.00 61.23 O ATOM 0 H GLU A 177 23.944 1.081 -1.506 1.00 31.10 H new ATOM 0 HA GLU A 177 23.356 -1.737 -1.116 1.00 32.13 H new ATOM 0 HB2 GLU A 177 25.405 0.256 -0.197 1.00 12.42 H new ATOM 0 HB3 GLU A 177 25.124 -1.144 0.819 1.00 12.42 H new ATOM 0 HG2 GLU A 177 25.669 -1.443 -2.141 1.00 11.35 H new ATOM 0 HG3 GLU A 177 26.978 -1.266 -0.989 1.00 11.35 H new ATOM 159 N HIS A 178 22.410 0.587 0.995 1.00 70.13 N ATOM 160 CA HIS A 178 21.567 0.853 2.154 1.00 12.33 C ATOM 161 C HIS A 178 20.108 1.018 1.739 1.00 62.51 C ATOM 162 O HIS A 178 19.563 2.121 1.776 1.00 63.22 O ATOM 163 CB HIS A 178 22.047 2.109 2.883 1.00 53.11 C ATOM 164 CG HIS A 178 23.509 2.093 3.205 1.00 60.11 C ATOM 165 ND1 HIS A 178 24.426 2.909 2.579 1.00 1.50 N ATOM 166 CD2 HIS A 178 24.211 1.354 4.095 1.00 2.00 C ATOM 167 CE1 HIS A 178 25.630 2.672 3.068 1.00 11.43 C ATOM 168 NE2 HIS A 178 25.527 1.733 3.990 1.00 33.42 N ATOM 0 H HIS A 178 22.763 1.423 0.529 1.00 70.13 H new ATOM 0 HA HIS A 178 21.640 -0.000 2.829 1.00 12.33 H new ATOM 0 HB2 HIS A 178 21.828 2.982 2.268 1.00 53.11 H new ATOM 0 HB3 HIS A 178 21.481 2.221 3.808 1.00 53.11 H new ATOM 0 HD2 HIS A 178 23.811 0.606 4.763 1.00 2.00 H new ATOM 0 HE1 HIS A 178 26.543 3.163 2.765 1.00 11.43 H new ATOM 0 HE2 HIS A 178 26.299 1.351 4.536 1.00 33.42 H new ATOM 175 N GLU A 179 19.481 -0.087 1.344 1.00 5.50 N ATOM 176 CA GLU A 179 18.087 -0.062 0.920 1.00 70.33 C ATOM 177 C GLU A 179 17.170 0.303 2.084 1.00 45.43 C ATOM 178 O GLU A 179 16.065 0.808 1.883 1.00 65.13 O ATOM 179 CB GLU A 179 17.682 -1.422 0.346 1.00 23.11 C ATOM 180 CG GLU A 179 17.256 -1.365 -1.112 1.00 2.25 C ATOM 181 CD GLU A 179 15.800 -1.738 -1.308 1.00 71.05 C ATOM 182 OE1 GLU A 179 14.935 -0.848 -1.161 1.00 21.32 O ATOM 183 OE2 GLU A 179 15.524 -2.917 -1.609 1.00 22.50 O ATOM 0 H GLU A 179 19.917 -1.009 1.309 1.00 5.50 H new ATOM 0 HA GLU A 179 17.983 0.698 0.146 1.00 70.33 H new ATOM 0 HB2 GLU A 179 18.520 -2.112 0.444 1.00 23.11 H new ATOM 0 HB3 GLU A 179 16.863 -1.828 0.940 1.00 23.11 H new ATOM 0 HG2 GLU A 179 17.425 -0.359 -1.497 1.00 2.25 H new ATOM 0 HG3 GLU A 179 17.882 -2.039 -1.696 1.00 2.25 H new ATOM 190 N ASP A 180 17.638 0.046 3.301 1.00 74.55 N ATOM 191 CA ASP A 180 16.860 0.347 4.497 1.00 4.43 C ATOM 192 C ASP A 180 17.251 1.707 5.069 1.00 14.24 C ATOM 193 O ASP A 180 17.254 1.902 6.284 1.00 53.21 O ATOM 194 CB ASP A 180 17.065 -0.741 5.552 1.00 43.40 C ATOM 195 CG ASP A 180 18.423 -0.650 6.222 1.00 14.34 C ATOM 196 OD1 ASP A 180 19.443 -0.675 5.503 1.00 20.33 O ATOM 197 OD2 ASP A 180 18.463 -0.550 7.466 1.00 20.23 O ATOM 0 H ASP A 180 18.551 -0.370 3.485 1.00 74.55 H new ATOM 0 HA ASP A 180 15.807 0.378 4.218 1.00 4.43 H new ATOM 0 HB2 ASP A 180 16.284 -0.661 6.308 1.00 43.40 H new ATOM 0 HB3 ASP A 180 16.958 -1.720 5.085 1.00 43.40 H new ATOM 202 N GLU A 181 17.581 2.643 4.185 1.00 74.35 N ATOM 203 CA GLU A 181 17.974 3.984 4.603 1.00 71.32 C ATOM 204 C GLU A 181 17.385 5.039 3.671 1.00 12.20 C ATOM 205 O GLU A 181 16.529 4.741 2.838 1.00 63.42 O ATOM 206 CB GLU A 181 19.499 4.106 4.630 1.00 21.44 C ATOM 207 CG GLU A 181 20.026 4.871 5.834 1.00 72.43 C ATOM 208 CD GLU A 181 21.115 4.118 6.571 1.00 25.25 C ATOM 209 OE1 GLU A 181 21.895 3.403 5.908 1.00 22.42 O ATOM 210 OE2 GLU A 181 21.190 4.244 7.812 1.00 54.15 O ATOM 0 H GLU A 181 17.584 2.498 3.175 1.00 74.35 H new ATOM 0 HA GLU A 181 17.585 4.153 5.607 1.00 71.32 H new ATOM 0 HB2 GLU A 181 19.935 3.107 4.625 1.00 21.44 H new ATOM 0 HB3 GLU A 181 19.832 4.604 3.719 1.00 21.44 H new ATOM 0 HG2 GLU A 181 20.414 5.835 5.506 1.00 72.43 H new ATOM 0 HG3 GLU A 181 19.203 5.075 6.519 1.00 72.43 H new ATOM 217 N LYS A 182 17.850 6.275 3.818 1.00 72.25 N ATOM 218 CA LYS A 182 17.371 7.377 2.991 1.00 60.32 C ATOM 219 C LYS A 182 18.518 8.307 2.608 1.00 13.03 C ATOM 220 O LYS A 182 19.262 8.778 3.468 1.00 13.13 O ATOM 221 CB LYS A 182 16.287 8.163 3.731 1.00 53.12 C ATOM 222 CG LYS A 182 15.241 8.769 2.812 1.00 61.13 C ATOM 223 CD LYS A 182 13.927 9.000 3.538 1.00 33.01 C ATOM 224 CE LYS A 182 13.165 10.178 2.952 1.00 52.44 C ATOM 225 NZ LYS A 182 12.323 10.858 3.974 1.00 12.51 N ATOM 0 H LYS A 182 18.559 6.539 4.503 1.00 72.25 H new ATOM 0 HA LYS A 182 16.947 6.957 2.079 1.00 60.32 H new ATOM 0 HB2 LYS A 182 15.793 7.502 4.444 1.00 53.12 H new ATOM 0 HB3 LYS A 182 16.757 8.960 4.308 1.00 53.12 H new ATOM 0 HG2 LYS A 182 15.609 9.715 2.414 1.00 61.13 H new ATOM 0 HG3 LYS A 182 15.076 8.108 1.961 1.00 61.13 H new ATOM 0 HD2 LYS A 182 13.313 8.101 3.476 1.00 33.01 H new ATOM 0 HD3 LYS A 182 14.121 9.181 4.595 1.00 33.01 H new ATOM 0 HE2 LYS A 182 13.871 10.893 2.529 1.00 52.44 H new ATOM 0 HE3 LYS A 182 12.534 9.831 2.134 1.00 52.44 H new ATOM 0 HZ1 LYS A 182 11.820 11.655 3.535 1.00 12.51 H new ATOM 0 HZ2 LYS A 182 11.632 10.183 4.360 1.00 12.51 H new ATOM 0 HZ3 LYS A 182 12.928 11.212 4.743 1.00 12.51 H new ATOM 239 N VAL A 183 18.653 8.570 1.312 1.00 1.02 N ATOM 240 CA VAL A 183 19.706 9.447 0.815 1.00 13.43 C ATOM 241 C VAL A 183 19.726 10.767 1.578 1.00 70.00 C ATOM 242 O VAL A 183 18.797 11.080 2.321 1.00 0.30 O ATOM 243 CB VAL A 183 19.534 9.737 -0.687 1.00 53.14 C ATOM 244 CG1 VAL A 183 20.001 8.552 -1.517 1.00 25.12 C ATOM 245 CG2 VAL A 183 18.084 10.079 -1.000 1.00 23.01 C ATOM 0 H VAL A 183 18.046 8.188 0.587 1.00 1.02 H new ATOM 0 HA VAL A 183 20.651 8.926 0.970 1.00 13.43 H new ATOM 0 HB VAL A 183 20.151 10.597 -0.946 1.00 53.14 H new ATOM 0 HG11 VAL A 183 19.872 8.776 -2.576 1.00 25.12 H new ATOM 0 HG12 VAL A 183 21.054 8.357 -1.313 1.00 25.12 H new ATOM 0 HG13 VAL A 183 19.413 7.672 -1.258 1.00 25.12 H new ATOM 0 HG21 VAL A 183 17.980 10.281 -2.066 1.00 23.01 H new ATOM 0 HG22 VAL A 183 17.445 9.240 -0.726 1.00 23.01 H new ATOM 0 HG23 VAL A 183 17.788 10.961 -0.433 1.00 23.01 H new ATOM 255 N ASN A 184 20.792 11.539 1.387 1.00 61.21 N ATOM 256 CA ASN A 184 20.933 12.827 2.057 1.00 73.02 C ATOM 257 C ASN A 184 21.236 13.933 1.050 1.00 22.10 C ATOM 258 O ASN A 184 20.746 15.053 1.178 1.00 52.24 O ATOM 259 CB ASN A 184 22.043 12.760 3.108 1.00 73.43 C ATOM 260 CG ASN A 184 21.987 13.921 4.082 1.00 31.42 C ATOM 261 OD1 ASN A 184 21.050 14.719 4.060 1.00 72.33 O ATOM 262 ND2 ASN A 184 22.993 14.019 4.943 1.00 40.02 N ATOM 0 H ASN A 184 21.570 11.295 0.774 1.00 61.21 H new ATOM 0 HA ASN A 184 19.989 13.058 2.550 1.00 73.02 H new ATOM 0 HB2 ASN A 184 21.962 11.823 3.659 1.00 73.43 H new ATOM 0 HB3 ASN A 184 23.012 12.754 2.609 1.00 73.43 H new ATOM 0 HD21 ASN A 184 23.010 14.779 5.623 1.00 40.02 H new ATOM 0 HD22 ASN A 184 23.749 13.334 4.925 1.00 40.02 H new ATOM 269 N MET A 185 22.047 13.607 0.049 1.00 43.44 N ATOM 270 CA MET A 185 22.416 14.573 -0.980 1.00 35.10 C ATOM 271 C MET A 185 23.016 13.871 -2.194 1.00 11.32 C ATOM 272 O MET A 185 22.998 12.644 -2.285 1.00 23.21 O ATOM 273 CB MET A 185 23.410 15.592 -0.421 1.00 42.43 C ATOM 274 CG MET A 185 22.814 16.975 -0.219 1.00 53.43 C ATOM 275 SD MET A 185 22.259 17.725 -1.763 1.00 61.40 S ATOM 276 CE MET A 185 20.483 17.705 -1.529 1.00 71.32 C ATOM 0 H MET A 185 22.461 12.683 -0.072 1.00 43.44 H new ATOM 0 HA MET A 185 21.512 15.095 -1.294 1.00 35.10 H new ATOM 0 HB2 MET A 185 23.793 15.228 0.532 1.00 42.43 H new ATOM 0 HB3 MET A 185 24.260 15.667 -1.099 1.00 42.43 H new ATOM 0 HG2 MET A 185 21.972 16.906 0.470 1.00 53.43 H new ATOM 0 HG3 MET A 185 23.557 17.622 0.248 1.00 53.43 H new ATOM 0 HE1 MET A 185 19.993 17.508 -2.482 1.00 71.32 H new ATOM 0 HE2 MET A 185 20.219 16.924 -0.817 1.00 71.32 H new ATOM 0 HE3 MET A 185 20.156 18.671 -1.145 1.00 71.32 H new ATOM 286 N TYR A 186 23.547 14.657 -3.123 1.00 42.25 N ATOM 287 CA TYR A 186 24.152 14.111 -4.333 1.00 33.25 C ATOM 288 C TYR A 186 25.638 14.445 -4.398 1.00 2.33 C ATOM 289 O TYR A 186 26.001 15.615 -4.279 1.00 71.21 O ATOM 290 CB TYR A 186 23.441 14.655 -5.574 1.00 21.43 C ATOM 291 CG TYR A 186 23.927 14.041 -6.868 1.00 35.13 C ATOM 292 CD1 TYR A 186 25.027 14.563 -7.536 1.00 62.42 C ATOM 293 CD2 TYR A 186 23.285 12.940 -7.420 1.00 42.42 C ATOM 294 CE1 TYR A 186 25.474 14.006 -8.719 1.00 23.51 C ATOM 295 CE2 TYR A 186 23.726 12.375 -8.601 1.00 42.25 C ATOM 296 CZ TYR A 186 24.820 12.912 -9.248 1.00 2.33 C ATOM 297 OH TYR A 186 25.261 12.353 -10.425 1.00 62.15 O ATOM 0 H TYR A 186 23.571 15.675 -3.062 1.00 42.25 H new ATOM 0 HA TYR A 186 24.043 13.027 -4.305 1.00 33.25 H new ATOM 0 HB2 TYR A 186 22.370 14.476 -5.477 1.00 21.43 H new ATOM 0 HB3 TYR A 186 23.581 15.735 -5.619 1.00 21.43 H new ATOM 0 HD1 TYR A 186 25.542 15.418 -7.124 1.00 62.42 H new ATOM 0 HD2 TYR A 186 22.427 12.519 -6.918 1.00 42.42 H new ATOM 0 HE1 TYR A 186 26.330 14.425 -9.227 1.00 23.51 H new ATOM 0 HE2 TYR A 186 23.217 11.517 -9.016 1.00 42.25 H new ATOM 0 HH TYR A 186 25.599 13.058 -11.016 1.00 62.15 H new ATOM 307 N CYS A 187 26.458 13.421 -4.582 1.00 4.24 N ATOM 308 CA CYS A 187 27.896 13.618 -4.660 1.00 62.51 C ATOM 309 C CYS A 187 28.248 14.022 -6.093 1.00 73.24 C ATOM 310 O CYS A 187 28.221 13.218 -7.025 1.00 22.25 O ATOM 311 CB CYS A 187 28.664 12.371 -4.215 1.00 51.53 C ATOM 312 SG CYS A 187 29.355 12.628 -2.541 1.00 21.52 S ATOM 0 H CYS A 187 26.154 12.452 -4.679 1.00 4.24 H new ATOM 0 HA CYS A 187 28.194 14.412 -3.975 1.00 62.51 H new ATOM 0 HB2 CYS A 187 28.001 11.506 -4.215 1.00 51.53 H new ATOM 0 HB3 CYS A 187 29.467 12.157 -4.920 1.00 51.53 H new ATOM 0 HG CYS A 187 28.422 13.065 -1.749 1.00 21.52 H new ATOM 317 N VAL A 188 28.582 15.299 -6.251 1.00 54.15 N ATOM 318 CA VAL A 188 28.945 15.840 -7.555 1.00 64.13 C ATOM 319 C VAL A 188 30.351 15.407 -7.957 1.00 53.24 C ATOM 320 O VAL A 188 30.601 15.063 -9.114 1.00 13.45 O ATOM 321 CB VAL A 188 28.869 17.378 -7.567 1.00 43.31 C ATOM 322 CG1 VAL A 188 29.224 17.919 -8.943 1.00 51.32 C ATOM 323 CG2 VAL A 188 27.487 17.846 -7.140 1.00 32.02 C ATOM 0 H VAL A 188 28.609 15.979 -5.491 1.00 54.15 H new ATOM 0 HA VAL A 188 28.227 15.444 -8.273 1.00 64.13 H new ATOM 0 HB VAL A 188 29.595 17.766 -6.853 1.00 43.31 H new ATOM 0 HG11 VAL A 188 29.165 19.007 -8.932 1.00 51.32 H new ATOM 0 HG12 VAL A 188 30.237 17.613 -9.204 1.00 51.32 H new ATOM 0 HG13 VAL A 188 28.525 17.525 -9.680 1.00 51.32 H new ATOM 0 HG21 VAL A 188 27.451 18.935 -7.154 1.00 32.02 H new ATOM 0 HG22 VAL A 188 26.740 17.449 -7.828 1.00 32.02 H new ATOM 0 HG23 VAL A 188 27.278 17.489 -6.132 1.00 32.02 H new ATOM 333 N THR A 189 31.268 15.426 -6.994 1.00 41.23 N ATOM 334 CA THR A 189 32.650 15.039 -7.247 1.00 61.35 C ATOM 335 C THR A 189 32.721 13.691 -7.955 1.00 45.44 C ATOM 336 O THR A 189 33.598 13.464 -8.790 1.00 23.14 O ATOM 337 CB THR A 189 33.460 14.963 -5.940 1.00 71.34 C ATOM 338 OG1 THR A 189 34.698 14.280 -6.170 1.00 53.24 O ATOM 339 CG2 THR A 189 32.672 14.243 -4.856 1.00 42.30 C ATOM 0 H THR A 189 31.078 15.705 -6.032 1.00 41.23 H new ATOM 0 HA THR A 189 33.082 15.807 -7.889 1.00 61.35 H new ATOM 0 HB THR A 189 33.663 15.980 -5.605 1.00 71.34 H new ATOM 0 HG1 THR A 189 35.208 14.237 -5.334 1.00 53.24 H new ATOM 0 HG21 THR A 189 33.265 14.202 -3.942 1.00 42.30 H new ATOM 0 HG22 THR A 189 31.744 14.781 -4.663 1.00 42.30 H new ATOM 0 HG23 THR A 189 32.442 13.230 -5.186 1.00 42.30 H new ATOM 347 N ASP A 190 31.794 12.802 -7.620 1.00 24.51 N ATOM 348 CA ASP A 190 31.752 11.475 -8.225 1.00 54.52 C ATOM 349 C ASP A 190 30.523 11.324 -9.117 1.00 11.42 C ATOM 350 O ASP A 190 30.393 10.344 -9.850 1.00 32.15 O ATOM 351 CB ASP A 190 31.747 10.396 -7.142 1.00 2.21 C ATOM 352 CG ASP A 190 32.605 10.770 -5.949 1.00 25.04 C ATOM 353 OD1 ASP A 190 33.836 10.567 -6.017 1.00 50.32 O ATOM 354 OD2 ASP A 190 32.046 11.264 -4.947 1.00 22.23 O ATOM 0 H ASP A 190 31.061 12.975 -6.933 1.00 24.51 H new ATOM 0 HA ASP A 190 32.643 11.355 -8.841 1.00 54.52 H new ATOM 0 HB2 ASP A 190 30.723 10.223 -6.810 1.00 2.21 H new ATOM 0 HB3 ASP A 190 32.107 9.458 -7.565 1.00 2.21 H new ATOM 359 N ASP A 191 29.624 12.301 -9.046 1.00 62.51 N ATOM 360 CA ASP A 191 28.406 12.276 -9.846 1.00 71.44 C ATOM 361 C ASP A 191 27.565 11.046 -9.520 1.00 34.33 C ATOM 362 O ASP A 191 27.221 10.265 -10.406 1.00 31.13 O ATOM 363 CB ASP A 191 28.748 12.293 -11.337 1.00 72.23 C ATOM 364 CG ASP A 191 27.633 12.879 -12.181 1.00 3.12 C ATOM 365 OD1 ASP A 191 27.041 13.893 -11.758 1.00 53.12 O ATOM 366 OD2 ASP A 191 27.353 12.323 -13.263 1.00 30.21 O ATOM 0 H ASP A 191 29.717 13.119 -8.443 1.00 62.51 H new ATOM 0 HA ASP A 191 27.825 13.166 -9.604 1.00 71.44 H new ATOM 0 HB2 ASP A 191 29.659 12.872 -11.491 1.00 72.23 H new ATOM 0 HB3 ASP A 191 28.956 11.276 -11.671 1.00 72.23 H new ATOM 371 N GLN A 192 27.240 10.881 -8.241 1.00 61.33 N ATOM 372 CA GLN A 192 26.441 9.745 -7.797 1.00 73.43 C ATOM 373 C GLN A 192 25.770 10.040 -6.460 1.00 71.44 C ATOM 374 O GLN A 192 26.432 10.409 -5.490 1.00 10.44 O ATOM 375 CB GLN A 192 27.316 8.494 -7.678 1.00 53.41 C ATOM 376 CG GLN A 192 26.520 7.206 -7.542 1.00 50.40 C ATOM 377 CD GLN A 192 26.315 6.504 -8.870 1.00 45.43 C ATOM 378 OE1 GLN A 192 25.567 6.977 -9.727 1.00 2.53 O ATOM 379 NE2 GLN A 192 26.981 5.369 -9.050 1.00 0.23 N ATOM 0 H GLN A 192 27.518 11.519 -7.495 1.00 61.33 H new ATOM 0 HA GLN A 192 25.664 9.567 -8.540 1.00 73.43 H new ATOM 0 HB2 GLN A 192 27.957 8.424 -8.557 1.00 53.41 H new ATOM 0 HB3 GLN A 192 27.971 8.600 -6.813 1.00 53.41 H new ATOM 0 HG2 GLN A 192 27.037 6.535 -6.856 1.00 50.40 H new ATOM 0 HG3 GLN A 192 25.549 7.428 -7.099 1.00 50.40 H new ATOM 0 HE21 GLN A 192 27.590 5.013 -8.314 1.00 0.23 H new ATOM 0 HE22 GLN A 192 26.883 4.854 -9.925 1.00 0.23 H new ATOM 388 N LEU A 193 24.452 9.875 -6.416 1.00 62.14 N ATOM 389 CA LEU A 193 23.690 10.124 -5.197 1.00 23.33 C ATOM 390 C LEU A 193 24.212 9.271 -4.045 1.00 32.51 C ATOM 391 O LEU A 193 24.707 8.163 -4.254 1.00 72.35 O ATOM 392 CB LEU A 193 22.207 9.834 -5.431 1.00 32.43 C ATOM 393 CG LEU A 193 21.240 10.968 -5.090 1.00 30.40 C ATOM 394 CD1 LEU A 193 20.106 11.024 -6.103 1.00 11.35 C ATOM 395 CD2 LEU A 193 20.691 10.795 -3.682 1.00 34.42 C ATOM 0 H LEU A 193 23.889 9.570 -7.210 1.00 62.14 H new ATOM 0 HA LEU A 193 23.810 11.174 -4.930 1.00 23.33 H new ATOM 0 HB2 LEU A 193 22.070 9.569 -6.479 1.00 32.43 H new ATOM 0 HB3 LEU A 193 21.931 8.959 -4.843 1.00 32.43 H new ATOM 0 HG LEU A 193 21.785 11.911 -5.132 1.00 30.40 H new ATOM 0 HD11 LEU A 193 19.427 11.837 -5.845 1.00 11.35 H new ATOM 0 HD12 LEU A 193 20.516 11.196 -7.098 1.00 11.35 H new ATOM 0 HD13 LEU A 193 19.562 10.080 -6.092 1.00 11.35 H new ATOM 0 HD21 LEU A 193 20.005 11.611 -3.456 1.00 34.42 H new ATOM 0 HD22 LEU A 193 20.161 9.845 -3.612 1.00 34.42 H new ATOM 0 HD23 LEU A 193 21.514 10.805 -2.967 1.00 34.42 H new ATOM 407 N ILE A 194 24.096 9.794 -2.829 1.00 34.23 N ATOM 408 CA ILE A 194 24.553 9.079 -1.644 1.00 22.30 C ATOM 409 C ILE A 194 23.725 9.457 -0.421 1.00 23.23 C ATOM 410 O ILE A 194 22.804 10.264 -0.542 1.00 24.42 O ATOM 411 CB ILE A 194 26.038 9.363 -1.352 1.00 4.21 C ATOM 412 CG1 ILE A 194 26.264 10.865 -1.163 1.00 63.53 C ATOM 413 CG2 ILE A 194 26.911 8.829 -2.478 1.00 41.10 C ATOM 414 CD1 ILE A 194 26.141 11.318 0.275 1.00 63.25 C ATOM 0 H ILE A 194 23.690 10.710 -2.639 1.00 34.23 H new ATOM 0 HA ILE A 194 24.429 8.016 -1.850 1.00 22.30 H new ATOM 0 HB ILE A 194 26.316 8.853 -0.430 1.00 4.21 H new ATOM 0 HG12 ILE A 194 27.256 11.125 -1.534 1.00 63.53 H new ATOM 0 HG13 ILE A 194 25.543 11.412 -1.771 1.00 63.53 H new ATOM 0 HG21 ILE A 194 27.958 9.037 -2.257 1.00 41.10 H new ATOM 0 HG22 ILE A 194 26.767 7.753 -2.571 1.00 41.10 H new ATOM 0 HG23 ILE A 194 26.634 9.314 -3.414 1.00 41.10 H new ATOM 0 HD11 ILE A 194 26.313 12.393 0.334 1.00 63.25 H new ATOM 0 HD12 ILE A 194 25.141 11.090 0.644 1.00 63.25 H new ATOM 0 HD13 ILE A 194 26.880 10.798 0.885 1.00 63.25 H new ATOM 426 N CYS A 195 24.067 8.873 0.719 1.00 34.21 N ATOM 427 CA CYS A 195 23.348 9.158 1.950 1.00 25.23 C ATOM 428 C CYS A 195 24.356 9.655 2.989 1.00 51.20 C ATOM 429 O CYS A 195 25.540 9.842 2.713 1.00 54.34 O ATOM 430 CB CYS A 195 22.571 7.938 2.447 1.00 64.11 C ATOM 431 SG CYS A 195 23.734 6.621 2.959 1.00 4.22 S ATOM 0 H CYS A 195 24.831 8.205 0.816 1.00 34.21 H new ATOM 0 HA CYS A 195 22.602 9.932 1.768 1.00 25.23 H new ATOM 0 HB2 CYS A 195 21.935 8.219 3.286 1.00 64.11 H new ATOM 0 HB3 CYS A 195 21.915 7.569 1.659 1.00 64.11 H new ATOM 0 HG CYS A 195 23.961 5.828 1.954 1.00 4.22 H new ATOM 436 N ALA A 196 23.854 9.868 4.201 1.00 34.14 N ATOM 437 CA ALA A 196 24.685 10.340 5.301 1.00 1.23 C ATOM 438 C ALA A 196 25.602 9.233 5.809 1.00 2.25 C ATOM 439 O ALA A 196 26.717 9.495 6.262 1.00 11.32 O ATOM 440 CB ALA A 196 23.815 10.869 6.432 1.00 61.11 C ATOM 0 H ALA A 196 22.875 9.721 4.446 1.00 34.14 H new ATOM 0 HA ALA A 196 25.310 11.152 4.929 1.00 1.23 H new ATOM 0 HB1 ALA A 196 24.450 11.218 7.247 1.00 61.11 H new ATOM 0 HB2 ALA A 196 23.206 11.696 6.066 1.00 61.11 H new ATOM 0 HB3 ALA A 196 23.165 10.072 6.794 1.00 61.11 H new ATOM 446 N LEU A 197 25.125 7.995 5.734 1.00 4.44 N ATOM 447 CA LEU A 197 25.903 6.847 6.187 1.00 4.25 C ATOM 448 C LEU A 197 27.143 6.652 5.320 1.00 22.54 C ATOM 449 O LEU A 197 28.125 6.082 5.794 1.00 4.05 O ATOM 450 CB LEU A 197 25.044 5.581 6.162 1.00 52.52 C ATOM 451 CG LEU A 197 25.367 4.529 7.222 1.00 34.35 C ATOM 452 CD1 LEU A 197 24.108 4.126 7.974 1.00 74.32 C ATOM 453 CD2 LEU A 197 26.022 3.313 6.584 1.00 71.01 C ATOM 0 H LEU A 197 24.204 7.761 5.364 1.00 4.44 H new ATOM 0 HA LEU A 197 26.225 7.039 7.210 1.00 4.25 H new ATOM 0 HB2 LEU A 197 24.000 5.873 6.275 1.00 52.52 H new ATOM 0 HB3 LEU A 197 25.142 5.119 5.179 1.00 52.52 H new ATOM 0 HG LEU A 197 26.069 4.962 7.935 1.00 34.35 H new ATOM 0 HD11 LEU A 197 24.357 3.376 8.725 1.00 74.32 H new ATOM 0 HD12 LEU A 197 23.680 5.001 8.463 1.00 74.32 H new ATOM 0 HD13 LEU A 197 23.383 3.711 7.274 1.00 74.32 H new ATOM 0 HD21 LEU A 197 26.245 2.574 7.354 1.00 71.01 H new ATOM 0 HD22 LEU A 197 25.344 2.878 5.849 1.00 71.01 H new ATOM 0 HD23 LEU A 197 26.947 3.614 6.091 1.00 71.01 H new ATOM 465 N CYS A 198 27.072 7.124 4.086 1.00 43.54 N ATOM 466 CA CYS A 198 28.194 6.998 3.170 1.00 62.11 C ATOM 467 C CYS A 198 29.196 8.112 3.481 1.00 62.42 C ATOM 468 O CYS A 198 30.412 7.943 3.388 1.00 63.52 O ATOM 469 CB CYS A 198 27.740 7.031 1.710 1.00 63.22 C ATOM 470 SG CYS A 198 26.948 5.442 1.265 1.00 72.32 S ATOM 0 H CYS A 198 26.255 7.595 3.697 1.00 43.54 H new ATOM 0 HA CYS A 198 28.673 6.029 3.311 1.00 62.11 H new ATOM 0 HB2 CYS A 198 27.039 7.852 1.557 1.00 63.22 H new ATOM 0 HB3 CYS A 198 28.594 7.216 1.059 1.00 63.22 H new ATOM 0 HG CYS A 198 25.810 5.673 0.681 1.00 72.32 H new ATOM 475 N LYS A 199 28.654 9.265 3.857 1.00 41.25 N ATOM 476 CA LYS A 199 29.475 10.424 4.190 1.00 70.44 C ATOM 477 C LYS A 199 30.091 10.273 5.577 1.00 64.23 C ATOM 478 O LYS A 199 31.021 10.997 5.936 1.00 21.20 O ATOM 479 CB LYS A 199 28.636 11.703 4.129 1.00 21.50 C ATOM 480 CG LYS A 199 28.052 11.983 2.755 1.00 32.53 C ATOM 481 CD LYS A 199 28.037 13.471 2.448 1.00 25.24 C ATOM 482 CE LYS A 199 26.849 14.162 3.097 1.00 2.24 C ATOM 483 NZ LYS A 199 26.004 14.870 2.097 1.00 41.33 N ATOM 0 H LYS A 199 27.650 9.422 3.939 1.00 41.25 H new ATOM 0 HA LYS A 199 30.281 10.490 3.459 1.00 70.44 H new ATOM 0 HB2 LYS A 199 27.823 11.629 4.852 1.00 21.50 H new ATOM 0 HB3 LYS A 199 29.255 12.548 4.431 1.00 21.50 H new ATOM 0 HG2 LYS A 199 28.636 11.460 1.997 1.00 32.53 H new ATOM 0 HG3 LYS A 199 27.037 11.590 2.703 1.00 32.53 H new ATOM 0 HD2 LYS A 199 28.962 13.926 2.802 1.00 25.24 H new ATOM 0 HD3 LYS A 199 28.001 13.621 1.369 1.00 25.24 H new ATOM 0 HE2 LYS A 199 26.245 13.425 3.626 1.00 2.24 H new ATOM 0 HE3 LYS A 199 27.205 14.875 3.841 1.00 2.24 H new ATOM 0 HZ1 LYS A 199 25.205 15.328 2.580 1.00 41.33 H new ATOM 0 HZ2 LYS A 199 26.573 15.591 1.610 1.00 41.33 H new ATOM 0 HZ3 LYS A 199 25.643 14.186 1.402 1.00 41.33 H new ATOM 497 N LEU A 200 29.570 9.328 6.352 1.00 52.14 N ATOM 498 CA LEU A 200 30.071 9.081 7.699 1.00 42.20 C ATOM 499 C LEU A 200 30.905 7.804 7.744 1.00 11.10 C ATOM 500 O LEU A 200 31.985 7.776 8.335 1.00 74.13 O ATOM 501 CB LEU A 200 28.908 8.978 8.687 1.00 64.01 C ATOM 502 CG LEU A 200 29.089 9.713 10.015 1.00 14.04 C ATOM 503 CD1 LEU A 200 29.207 11.212 9.784 1.00 2.22 C ATOM 504 CD2 LEU A 200 27.932 9.406 10.956 1.00 2.40 C ATOM 0 H LEU A 200 28.801 8.720 6.070 1.00 52.14 H new ATOM 0 HA LEU A 200 30.707 9.920 7.982 1.00 42.20 H new ATOM 0 HB2 LEU A 200 28.010 9.361 8.202 1.00 64.01 H new ATOM 0 HB3 LEU A 200 28.730 7.924 8.899 1.00 64.01 H new ATOM 0 HG LEU A 200 30.012 9.364 10.479 1.00 14.04 H new ATOM 0 HD11 LEU A 200 29.335 11.719 10.741 1.00 2.22 H new ATOM 0 HD12 LEU A 200 30.068 11.415 9.147 1.00 2.22 H new ATOM 0 HD13 LEU A 200 28.302 11.578 9.298 1.00 2.22 H new ATOM 0 HD21 LEU A 200 28.077 9.937 11.897 1.00 2.40 H new ATOM 0 HD22 LEU A 200 26.996 9.727 10.499 1.00 2.40 H new ATOM 0 HD23 LEU A 200 27.893 8.334 11.147 1.00 2.40 H new ATOM 516 N VAL A 201 30.398 6.750 7.113 1.00 62.21 N ATOM 517 CA VAL A 201 31.098 5.471 7.077 1.00 33.11 C ATOM 518 C VAL A 201 32.031 5.389 5.874 1.00 31.02 C ATOM 519 O VAL A 201 33.164 4.925 5.985 1.00 5.41 O ATOM 520 CB VAL A 201 30.109 4.291 7.027 1.00 0.40 C ATOM 521 CG1 VAL A 201 30.854 2.967 7.090 1.00 61.42 C ATOM 522 CG2 VAL A 201 29.097 4.398 8.158 1.00 3.03 C ATOM 0 H VAL A 201 29.505 6.756 6.620 1.00 62.21 H new ATOM 0 HA VAL A 201 31.685 5.405 7.993 1.00 33.11 H new ATOM 0 HB VAL A 201 29.569 4.331 6.081 1.00 0.40 H new ATOM 0 HG11 VAL A 201 30.139 2.145 7.054 1.00 61.42 H new ATOM 0 HG12 VAL A 201 31.536 2.893 6.243 1.00 61.42 H new ATOM 0 HG13 VAL A 201 31.422 2.913 8.019 1.00 61.42 H new ATOM 0 HG21 VAL A 201 28.406 3.557 8.108 1.00 3.03 H new ATOM 0 HG22 VAL A 201 29.618 4.383 9.115 1.00 3.03 H new ATOM 0 HG23 VAL A 201 28.541 5.331 8.062 1.00 3.03 H new ATOM 532 N GLY A 202 31.544 5.843 4.722 1.00 31.24 N ATOM 533 CA GLY A 202 32.347 5.811 3.514 1.00 21.41 C ATOM 534 C GLY A 202 33.435 6.867 3.513 1.00 70.43 C ATOM 535 O GLY A 202 34.040 7.145 4.548 1.00 15.31 O ATOM 0 H GLY A 202 30.608 6.232 4.605 1.00 31.24 H new ATOM 0 HA2 GLY A 202 32.801 4.826 3.409 1.00 21.41 H new ATOM 0 HA3 GLY A 202 31.701 5.958 2.648 1.00 21.41 H new ATOM 539 N ARG A 203 33.686 7.455 2.348 1.00 14.20 N ATOM 540 CA ARG A 203 34.710 8.484 2.216 1.00 11.44 C ATOM 541 C ARG A 203 34.145 9.731 1.540 1.00 23.44 C ATOM 542 O ARG A 203 34.887 10.523 0.958 1.00 33.10 O ATOM 543 CB ARG A 203 35.899 7.950 1.414 1.00 33.31 C ATOM 544 CG ARG A 203 36.811 7.035 2.215 1.00 44.12 C ATOM 545 CD ARG A 203 37.932 6.475 1.353 1.00 40.01 C ATOM 546 NE ARG A 203 39.246 6.703 1.948 1.00 72.42 N ATOM 547 CZ ARG A 203 39.743 5.968 2.936 1.00 31.24 C ATOM 548 NH1 ARG A 203 39.040 4.961 3.437 1.00 53.03 N ATOM 549 NH2 ARG A 203 40.947 6.237 3.426 1.00 72.44 N ATOM 0 H ARG A 203 33.194 7.236 1.482 1.00 14.20 H new ATOM 0 HA ARG A 203 35.047 8.756 3.216 1.00 11.44 H new ATOM 0 HB2 ARG A 203 35.526 7.408 0.545 1.00 33.31 H new ATOM 0 HB3 ARG A 203 36.481 8.792 1.039 1.00 33.31 H new ATOM 0 HG2 ARG A 203 37.236 7.586 3.054 1.00 44.12 H new ATOM 0 HG3 ARG A 203 36.228 6.215 2.635 1.00 44.12 H new ATOM 0 HD2 ARG A 203 37.779 5.405 1.210 1.00 40.01 H new ATOM 0 HD3 ARG A 203 37.896 6.937 0.366 1.00 40.01 H new ATOM 0 HE ARG A 203 39.813 7.469 1.585 1.00 72.42 H new ATOM 0 HH11 ARG A 203 38.115 4.749 3.063 1.00 53.03 H new ATOM 0 HH12 ARG A 203 39.425 4.398 4.196 1.00 53.03 H new ATOM 0 HH21 ARG A 203 41.492 7.010 3.044 1.00 72.44 H new ATOM 0 HH22 ARG A 203 41.327 5.671 4.185 1.00 72.44 H new ATOM 563 N HIS A 204 32.829 9.896 1.621 1.00 12.13 N ATOM 564 CA HIS A 204 32.165 11.045 1.017 1.00 11.34 C ATOM 565 C HIS A 204 31.910 12.134 2.055 1.00 10.33 C ATOM 566 O HIS A 204 30.859 12.776 2.051 1.00 24.44 O ATOM 567 CB HIS A 204 30.845 10.619 0.375 1.00 73.43 C ATOM 568 CG HIS A 204 30.955 9.374 -0.451 1.00 22.14 C ATOM 569 ND1 HIS A 204 31.281 9.385 -1.791 1.00 75.41 N ATOM 570 CD2 HIS A 204 30.784 8.073 -0.118 1.00 73.34 C ATOM 571 CE1 HIS A 204 31.302 8.146 -2.247 1.00 22.34 C ATOM 572 NE2 HIS A 204 31.005 7.330 -1.252 1.00 32.22 N ATOM 0 H HIS A 204 32.202 9.249 2.099 1.00 12.13 H new ATOM 0 HA HIS A 204 32.822 11.448 0.247 1.00 11.34 H new ATOM 0 HB2 HIS A 204 30.104 10.461 1.158 1.00 73.43 H new ATOM 0 HB3 HIS A 204 30.477 11.431 -0.253 1.00 73.43 H new ATOM 0 HD1 HIS A 204 31.476 10.220 -2.344 1.00 75.41 H new ATOM 0 HD2 HIS A 204 30.523 7.691 0.858 1.00 73.34 H new ATOM 0 HE1 HIS A 204 31.524 7.850 -3.262 1.00 22.34 H new ATOM 579 N ARG A 205 32.878 12.336 2.944 1.00 21.20 N ATOM 580 CA ARG A 205 32.757 13.344 3.989 1.00 1.43 C ATOM 581 C ARG A 205 33.177 14.717 3.471 1.00 14.22 C ATOM 582 O ARG A 205 32.547 15.729 3.783 1.00 62.34 O ATOM 583 CB ARG A 205 33.613 12.962 5.198 1.00 31.42 C ATOM 584 CG ARG A 205 35.091 12.812 4.877 1.00 53.41 C ATOM 585 CD ARG A 205 35.724 11.684 5.676 1.00 51.41 C ATOM 586 NE ARG A 205 37.172 11.838 5.786 1.00 63.33 N ATOM 587 CZ ARG A 205 38.009 11.657 4.770 1.00 21.02 C ATOM 588 NH1 ARG A 205 37.544 11.320 3.575 1.00 61.53 N ATOM 589 NH2 ARG A 205 39.315 11.815 4.948 1.00 71.20 N ATOM 0 H ARG A 205 33.754 11.814 2.961 1.00 21.20 H new ATOM 0 HA ARG A 205 31.711 13.392 4.292 1.00 1.43 H new ATOM 0 HB2 ARG A 205 33.493 13.721 5.971 1.00 31.42 H new ATOM 0 HB3 ARG A 205 33.243 12.024 5.612 1.00 31.42 H new ATOM 0 HG2 ARG A 205 35.215 12.618 3.812 1.00 53.41 H new ATOM 0 HG3 ARG A 205 35.608 13.747 5.093 1.00 53.41 H new ATOM 0 HD2 ARG A 205 35.285 11.656 6.674 1.00 51.41 H new ATOM 0 HD3 ARG A 205 35.496 10.730 5.200 1.00 51.41 H new ATOM 0 HE ARG A 205 37.562 12.099 6.692 1.00 63.33 H new ATOM 0 HH11 ARG A 205 36.541 11.199 3.434 1.00 61.53 H new ATOM 0 HH12 ARG A 205 38.189 11.182 2.797 1.00 61.53 H new ATOM 0 HH21 ARG A 205 39.677 12.076 5.865 1.00 71.20 H new ATOM 0 HH22 ARG A 205 39.957 11.676 4.167 1.00 71.20 H new ATOM 603 N ASP A 206 34.243 14.744 2.679 1.00 34.11 N ATOM 604 CA ASP A 206 34.746 15.992 2.116 1.00 24.14 C ATOM 605 C ASP A 206 34.245 16.186 0.688 1.00 2.04 C ATOM 606 O ASP A 206 34.663 17.112 -0.007 1.00 14.30 O ATOM 607 CB ASP A 206 36.275 16.007 2.141 1.00 12.42 C ATOM 608 CG ASP A 206 36.828 16.632 3.407 1.00 23.23 C ATOM 609 OD1 ASP A 206 36.285 17.670 3.843 1.00 65.30 O ATOM 610 OD2 ASP A 206 37.802 16.083 3.963 1.00 61.32 O ATOM 0 H ASP A 206 34.776 13.916 2.412 1.00 34.11 H new ATOM 0 HA ASP A 206 34.372 16.814 2.726 1.00 24.14 H new ATOM 0 HB2 ASP A 206 36.647 14.986 2.051 1.00 12.42 H new ATOM 0 HB3 ASP A 206 36.644 16.558 1.276 1.00 12.42 H new ATOM 615 N HIS A 207 33.349 15.304 0.256 1.00 21.50 N ATOM 616 CA HIS A 207 32.792 15.377 -1.090 1.00 12.33 C ATOM 617 C HIS A 207 31.678 16.417 -1.160 1.00 50.31 C ATOM 618 O HIS A 207 30.678 16.318 -0.450 1.00 34.24 O ATOM 619 CB HIS A 207 32.258 14.011 -1.519 1.00 14.02 C ATOM 620 CG HIS A 207 33.332 12.998 -1.765 1.00 44.44 C ATOM 621 ND1 HIS A 207 33.078 11.735 -2.258 1.00 41.44 N ATOM 622 CD2 HIS A 207 34.673 13.068 -1.587 1.00 74.14 C ATOM 623 CE1 HIS A 207 34.215 11.072 -2.370 1.00 62.23 C ATOM 624 NE2 HIS A 207 35.198 11.858 -1.970 1.00 71.42 N ATOM 0 H HIS A 207 32.993 14.531 0.818 1.00 21.50 H new ATOM 0 HA HIS A 207 33.589 15.676 -1.771 1.00 12.33 H new ATOM 0 HB2 HIS A 207 31.585 13.635 -0.748 1.00 14.02 H new ATOM 0 HB3 HIS A 207 31.667 14.130 -2.427 1.00 14.02 H new ATOM 0 HD2 HIS A 207 35.226 13.917 -1.214 1.00 74.14 H new ATOM 0 HE1 HIS A 207 34.323 10.059 -2.728 1.00 62.23 H new ATOM 0 HE2 HIS A 207 36.186 11.607 -1.949 1.00 71.42 H new ATOM 631 N GLN A 208 31.859 17.414 -2.019 1.00 44.53 N ATOM 632 CA GLN A 208 30.869 18.473 -2.181 1.00 42.41 C ATOM 633 C GLN A 208 29.526 17.900 -2.622 1.00 23.24 C ATOM 634 O GLN A 208 29.447 16.760 -3.080 1.00 73.03 O ATOM 635 CB GLN A 208 31.356 19.504 -3.200 1.00 3.51 C ATOM 636 CG GLN A 208 30.867 20.916 -2.919 1.00 21.34 C ATOM 637 CD GLN A 208 31.914 21.968 -3.227 1.00 55.41 C ATOM 638 OE1 GLN A 208 33.110 21.742 -3.048 1.00 12.43 O ATOM 639 NE2 GLN A 208 31.467 23.128 -3.694 1.00 53.12 N ATOM 0 H GLN A 208 32.682 17.511 -2.614 1.00 44.53 H new ATOM 0 HA GLN A 208 30.736 18.962 -1.216 1.00 42.41 H new ATOM 0 HB2 GLN A 208 32.446 19.502 -3.214 1.00 3.51 H new ATOM 0 HB3 GLN A 208 31.024 19.205 -4.194 1.00 3.51 H new ATOM 0 HG2 GLN A 208 29.974 21.112 -3.513 1.00 21.34 H new ATOM 0 HG3 GLN A 208 30.576 20.994 -1.871 1.00 21.34 H new ATOM 0 HE21 GLN A 208 30.466 23.273 -3.827 1.00 53.12 H new ATOM 0 HE22 GLN A 208 32.125 23.874 -3.920 1.00 53.12 H new ATOM 648 N VAL A 209 28.473 18.698 -2.480 1.00 72.31 N ATOM 649 CA VAL A 209 27.133 18.270 -2.863 1.00 63.13 C ATOM 650 C VAL A 209 26.290 19.453 -3.330 1.00 4.15 C ATOM 651 O VAL A 209 26.778 20.579 -3.413 1.00 10.40 O ATOM 652 CB VAL A 209 26.412 17.568 -1.697 1.00 73.01 C ATOM 653 CG1 VAL A 209 27.029 16.204 -1.432 1.00 0.45 C ATOM 654 CG2 VAL A 209 26.453 18.435 -0.447 1.00 65.43 C ATOM 0 H VAL A 209 28.522 19.644 -2.103 1.00 72.31 H new ATOM 0 HA VAL A 209 27.250 17.564 -3.685 1.00 63.13 H new ATOM 0 HB VAL A 209 25.368 17.419 -1.974 1.00 73.01 H new ATOM 0 HG11 VAL A 209 26.507 15.723 -0.605 1.00 0.45 H new ATOM 0 HG12 VAL A 209 26.942 15.585 -2.325 1.00 0.45 H new ATOM 0 HG13 VAL A 209 28.082 16.324 -1.175 1.00 0.45 H new ATOM 0 HG21 VAL A 209 25.939 17.924 0.367 1.00 65.43 H new ATOM 0 HG22 VAL A 209 27.490 18.617 -0.164 1.00 65.43 H new ATOM 0 HG23 VAL A 209 25.959 19.386 -0.647 1.00 65.43 H new ATOM 664 N ALA A 210 25.024 19.188 -3.632 1.00 61.11 N ATOM 665 CA ALA A 210 24.113 20.231 -4.086 1.00 61.35 C ATOM 666 C ALA A 210 23.123 20.611 -2.991 1.00 44.21 C ATOM 667 O ALA A 210 21.945 20.843 -3.260 1.00 2.13 O ATOM 668 CB ALA A 210 23.371 19.776 -5.335 1.00 65.10 C ATOM 0 H ALA A 210 24.606 18.260 -3.571 1.00 61.11 H new ATOM 0 HA ALA A 210 24.704 21.114 -4.328 1.00 61.35 H new ATOM 0 HB1 ALA A 210 22.694 20.564 -5.663 1.00 65.10 H new ATOM 0 HB2 ALA A 210 24.089 19.561 -6.127 1.00 65.10 H new ATOM 0 HB3 ALA A 210 22.798 18.876 -5.110 1.00 65.10 H new