USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 480 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 26 GLN : amide:sc= -2.79! X(o=-1.3!,f=-1.1) USER MOD Set 1.2: A 32 CYS SG : rot -122:sc= 1.45 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.109 USER MOD Set 2.2: A 40 HIS :FLIP no HD1:sc= -2.12 F(o=-3.2!,f=-2.2) USER MOD Single : A 10 TYR OH : rot 30:sc= -1.3! USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 13 THR OG1 : rot 30:sc= 0.0799 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -163:sc= -0.0131 (180deg=-0.29) USER MOD Single : A 35 ASN : amide:sc= -0.822 K(o=-0.82,f=-1.8) USER MOD Single : A 41 THR OG1 : rot -32:sc= 0.693 USER MOD Single : A 42 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00268) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot -81:sc= 0.0636 USER MOD Single : A 48 CYS SG : rot 180:sc= -0.303 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.548 X(o=-0.55,f=-0.71) USER MOD Single : A 54 ASN :FLIP amide:sc= -0.88 F(o=-1.9!,f=-0.88) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc=-0.000863 X(o=-0.00086,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -6.920 4.813 -6.767 1.00 0.00 N ATOM 123 CA TYR A 10 -6.966 4.435 -5.328 1.00 0.00 C ATOM 124 C TYR A 10 -7.559 3.037 -5.189 1.00 0.00 C ATOM 125 O TYR A 10 -8.360 2.621 -6.022 1.00 0.00 O ATOM 126 CB TYR A 10 -7.847 5.446 -4.575 1.00 0.00 C ATOM 127 CG TYR A 10 -7.746 5.377 -3.042 1.00 0.00 C ATOM 128 CD1 TYR A 10 -8.416 4.356 -2.322 1.00 0.00 C ATOM 129 CD2 TYR A 10 -6.987 6.357 -2.375 1.00 0.00 C ATOM 130 CE1 TYR A 10 -8.283 4.276 -0.927 1.00 0.00 C ATOM 131 CE2 TYR A 10 -6.869 6.291 -0.966 1.00 0.00 C ATOM 132 CZ TYR A 10 -7.497 5.242 -0.267 1.00 0.00 C ATOM 133 OH TYR A 10 -7.276 5.078 1.061 1.00 0.00 O ATOM 0 HA TYR A 10 -5.959 4.441 -4.911 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.577 6.452 -4.897 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.886 5.286 -4.864 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.029 3.639 -2.847 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.502 7.147 -2.930 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.773 3.490 -0.371 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.302 7.039 -0.431 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.279 4.122 1.278 1.00 0.00 H new ATOM 143 N ILE A 11 -7.115 2.313 -4.160 1.00 0.00 N ATOM 144 CA ILE A 11 -7.652 0.976 -3.842 1.00 0.00 C ATOM 145 C ILE A 11 -9.176 1.015 -3.605 1.00 0.00 C ATOM 146 O ILE A 11 -9.686 1.172 -2.492 1.00 0.00 O ATOM 147 CB ILE A 11 -6.851 0.313 -2.700 1.00 0.00 C ATOM 148 CG1 ILE A 11 -7.200 -1.161 -2.545 1.00 0.00 C ATOM 149 CG2 ILE A 11 -7.053 0.980 -1.341 1.00 0.00 C ATOM 150 CD1 ILE A 11 -7.094 -1.983 -3.835 1.00 0.00 C ATOM 0 H ILE A 11 -6.381 2.627 -3.526 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.517 0.332 -4.711 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.810 0.434 -2.998 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.541 -1.600 -1.796 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.217 -1.241 -2.162 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.460 0.460 -0.589 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.737 2.022 -1.396 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.107 0.935 -1.067 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.361 -3.020 -3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.774 -1.575 -4.583 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.072 -1.939 -4.211 1.00 0.00 H new ATOM 162 N GLN A 12 -9.887 0.892 -4.716 1.00 0.00 N ATOM 163 CA GLN A 12 -11.367 0.898 -4.706 1.00 0.00 C ATOM 164 C GLN A 12 -11.939 -0.253 -3.868 1.00 0.00 C ATOM 165 O GLN A 12 -13.077 -0.196 -3.419 1.00 0.00 O ATOM 166 CB GLN A 12 -11.915 0.880 -6.138 1.00 0.00 C ATOM 167 CG GLN A 12 -11.629 -0.433 -6.885 1.00 0.00 C ATOM 168 CD GLN A 12 -12.313 -0.529 -8.248 1.00 0.00 C ATOM 169 OE1 GLN A 12 -13.105 0.282 -8.702 1.00 0.00 O ATOM 170 NE2 GLN A 12 -12.019 -1.615 -8.931 1.00 0.00 N ATOM 0 H GLN A 12 -9.475 0.786 -5.643 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.693 1.823 -4.230 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -12.992 1.046 -6.109 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -11.480 1.709 -6.696 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -10.552 -0.535 -7.021 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.953 -1.270 -6.267 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.357 -2.292 -8.552 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.453 -1.779 -9.839 1.00 0.00 H new ATOM 179 N THR A 13 -11.093 -1.265 -3.667 1.00 0.00 N ATOM 180 CA THR A 13 -11.380 -2.474 -2.885 1.00 0.00 C ATOM 181 C THR A 13 -10.192 -2.902 -2.020 1.00 0.00 C ATOM 182 O THR A 13 -9.248 -3.527 -2.517 1.00 0.00 O ATOM 183 CB THR A 13 -11.954 -3.567 -3.811 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.355 -3.292 -3.831 1.00 0.00 O ATOM 185 CG2 THR A 13 -11.701 -5.037 -3.442 1.00 0.00 C ATOM 0 H THR A 13 -10.151 -1.267 -4.059 1.00 0.00 H new ATOM 0 HA THR A 13 -12.156 -2.261 -2.150 1.00 0.00 H new ATOM 0 HB THR A 13 -11.438 -3.502 -4.769 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.501 -2.331 -3.711 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.165 -5.684 -4.186 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.628 -5.226 -3.416 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.130 -5.245 -2.462 1.00 0.00 H new ATOM 193 N PRO A 14 -10.187 -2.495 -0.747 1.00 0.00 N ATOM 194 CA PRO A 14 -9.148 -2.885 0.220 1.00 0.00 C ATOM 195 C PRO A 14 -9.197 -4.374 0.556 1.00 0.00 C ATOM 196 O PRO A 14 -10.122 -4.839 1.219 1.00 0.00 O ATOM 197 CB PRO A 14 -9.369 -1.984 1.429 1.00 0.00 C ATOM 198 CG PRO A 14 -10.755 -1.381 1.311 1.00 0.00 C ATOM 199 CD PRO A 14 -11.123 -1.511 -0.165 1.00 0.00 C ATOM 0 HA PRO A 14 -8.145 -2.750 -0.185 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.279 -2.555 2.353 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.613 -1.200 1.464 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.469 -1.909 1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.759 -0.338 1.628 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.155 -1.843 -0.279 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.039 -0.550 -0.672 1.00 0.00 H new ATOM 207 N LEU A 15 -8.220 -5.119 0.046 1.00 0.00 N ATOM 208 CA LEU A 15 -8.171 -6.583 0.232 1.00 0.00 C ATOM 209 C LEU A 15 -7.201 -7.009 1.355 1.00 0.00 C ATOM 210 O LEU A 15 -6.260 -6.279 1.628 1.00 0.00 O ATOM 211 CB LEU A 15 -7.883 -7.285 -1.108 1.00 0.00 C ATOM 212 CG LEU A 15 -6.699 -6.763 -1.921 1.00 0.00 C ATOM 213 CD1 LEU A 15 -6.100 -7.945 -2.669 1.00 0.00 C ATOM 214 CD2 LEU A 15 -7.125 -5.704 -2.933 1.00 0.00 C ATOM 0 H LEU A 15 -7.447 -4.741 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.155 -6.910 0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.717 -8.343 -0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.777 -7.214 -1.727 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.981 -6.302 -1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.250 -7.607 -3.262 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.768 -8.698 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.853 -8.378 -3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.253 -5.360 -3.489 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.850 -6.133 -3.624 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.577 -4.861 -2.410 1.00 0.00 H new ATOM 226 N PRO A 16 -7.419 -8.113 2.080 1.00 0.00 N ATOM 227 CA PRO A 16 -6.546 -8.469 3.222 1.00 0.00 C ATOM 228 C PRO A 16 -5.118 -8.771 2.755 1.00 0.00 C ATOM 229 O PRO A 16 -4.931 -9.316 1.672 1.00 0.00 O ATOM 230 CB PRO A 16 -7.209 -9.696 3.859 1.00 0.00 C ATOM 231 CG PRO A 16 -7.992 -10.344 2.717 1.00 0.00 C ATOM 232 CD PRO A 16 -8.400 -9.192 1.810 1.00 0.00 C ATOM 0 HA PRO A 16 -6.449 -7.651 3.936 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.466 -10.380 4.269 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.867 -9.410 4.680 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.380 -11.069 2.181 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.865 -10.879 3.092 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.378 -9.490 0.762 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.416 -8.862 2.026 1.00 0.00 H new ATOM 240 N SER A 17 -4.142 -8.489 3.627 1.00 0.00 N ATOM 241 CA SER A 17 -2.711 -8.781 3.360 1.00 0.00 C ATOM 242 C SER A 17 -2.405 -10.238 2.994 1.00 0.00 C ATOM 243 O SER A 17 -1.459 -10.520 2.269 1.00 0.00 O ATOM 244 CB SER A 17 -1.802 -8.363 4.519 1.00 0.00 C ATOM 245 OG SER A 17 -2.056 -9.188 5.655 1.00 0.00 O ATOM 0 H SER A 17 -4.311 -8.055 4.534 1.00 0.00 H new ATOM 0 HA SER A 17 -2.496 -8.175 2.480 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.757 -8.449 4.222 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.977 -7.317 4.771 1.00 0.00 H new ATOM 0 HG SER A 17 -1.471 -8.918 6.393 1.00 0.00 H new ATOM 251 N ARG A 18 -3.360 -11.116 3.316 1.00 0.00 N ATOM 252 CA ARG A 18 -3.408 -12.525 2.884 1.00 0.00 C ATOM 253 C ARG A 18 -3.406 -12.734 1.356 1.00 0.00 C ATOM 254 O ARG A 18 -3.106 -13.823 0.867 1.00 0.00 O ATOM 255 CB ARG A 18 -4.650 -13.145 3.510 1.00 0.00 C ATOM 256 CG ARG A 18 -4.220 -14.046 4.669 1.00 0.00 C ATOM 257 CD ARG A 18 -5.325 -14.192 5.715 1.00 0.00 C ATOM 258 NE ARG A 18 -5.290 -13.047 6.644 1.00 0.00 N ATOM 259 CZ ARG A 18 -6.188 -12.762 7.573 1.00 0.00 C ATOM 260 NH1 ARG A 18 -7.305 -13.479 7.705 1.00 0.00 N ATOM 261 NH2 ARG A 18 -6.016 -11.737 8.399 1.00 0.00 N ATOM 0 H ARG A 18 -4.152 -10.860 3.906 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.491 -13.009 3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.322 -12.365 3.868 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.199 -13.723 2.766 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.952 -15.030 4.284 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.327 -13.633 5.139 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.297 -14.245 5.225 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.195 -15.123 6.266 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.496 -12.413 6.562 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.482 -14.267 7.082 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.982 -13.239 8.429 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.182 -11.155 8.323 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.718 -11.531 9.110 1.00 0.00 H new ATOM 275 N ALA A 19 -3.776 -11.675 0.633 1.00 0.00 N ATOM 276 CA ALA A 19 -3.754 -11.624 -0.845 1.00 0.00 C ATOM 277 C ALA A 19 -2.623 -10.737 -1.402 1.00 0.00 C ATOM 278 O ALA A 19 -2.404 -10.702 -2.609 1.00 0.00 O ATOM 279 CB ALA A 19 -5.132 -11.134 -1.298 1.00 0.00 C ATOM 0 H ALA A 19 -4.107 -10.809 1.058 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.545 -12.618 -1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.160 -11.081 -2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.897 -11.827 -0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.321 -10.144 -0.882 1.00 0.00 H new ATOM 285 N ILE A 20 -1.859 -10.106 -0.506 1.00 0.00 N ATOM 286 CA ILE A 20 -0.729 -9.230 -0.838 1.00 0.00 C ATOM 287 C ILE A 20 0.551 -10.054 -0.739 1.00 0.00 C ATOM 288 O ILE A 20 0.985 -10.458 0.347 1.00 0.00 O ATOM 289 CB ILE A 20 -0.725 -7.993 0.100 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.817 -6.979 -0.277 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.630 -7.273 0.110 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.261 -7.327 0.044 1.00 0.00 C ATOM 0 H ILE A 20 -2.013 -10.192 0.499 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.810 -8.844 -1.854 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.926 -8.386 1.097 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.583 -6.037 0.220 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.748 -6.799 -1.350 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.581 -6.415 0.781 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.404 -7.959 0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.869 -6.933 -0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.912 -6.515 -0.281 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.538 -8.245 -0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.370 -7.471 1.119 1.00 0.00 H new ATOM 304 N VAL A 21 1.131 -10.271 -1.913 1.00 0.00 N ATOM 305 CA VAL A 21 2.403 -10.998 -2.046 1.00 0.00 C ATOM 306 C VAL A 21 3.623 -10.072 -1.913 1.00 0.00 C ATOM 307 O VAL A 21 4.568 -10.362 -1.176 1.00 0.00 O ATOM 308 CB VAL A 21 2.464 -11.863 -3.317 1.00 0.00 C ATOM 309 CG1 VAL A 21 1.417 -12.984 -3.249 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.306 -11.122 -4.650 1.00 0.00 C ATOM 0 H VAL A 21 0.741 -9.953 -2.800 1.00 0.00 H new ATOM 0 HA VAL A 21 2.444 -11.690 -1.205 1.00 0.00 H new ATOM 0 HB VAL A 21 3.482 -12.252 -3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.471 -13.588 -4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.613 -13.613 -2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.422 -12.548 -3.163 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.366 -11.835 -5.472 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.339 -10.620 -4.675 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.101 -10.383 -4.752 1.00 0.00 H new ATOM 320 N GLY A 22 3.533 -8.926 -2.576 1.00 0.00 N ATOM 321 CA GLY A 22 4.547 -7.861 -2.567 1.00 0.00 C ATOM 322 C GLY A 22 3.854 -6.507 -2.434 1.00 0.00 C ATOM 323 O GLY A 22 2.625 -6.420 -2.456 1.00 0.00 O ATOM 0 H GLY A 22 2.727 -8.697 -3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.241 -8.010 -1.740 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.134 -7.894 -3.485 1.00 0.00 H new ATOM 327 N PHE A 23 4.686 -5.506 -2.137 1.00 0.00 N ATOM 328 CA PHE A 23 4.274 -4.098 -1.977 1.00 0.00 C ATOM 329 C PHE A 23 5.449 -3.175 -1.658 1.00 0.00 C ATOM 330 O PHE A 23 6.501 -3.629 -1.193 1.00 0.00 O ATOM 331 CB PHE A 23 3.167 -3.900 -0.941 1.00 0.00 C ATOM 332 CG PHE A 23 3.577 -4.294 0.455 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.820 -5.646 0.785 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.736 -3.251 1.395 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.257 -5.975 2.081 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.139 -3.589 2.698 1.00 0.00 C ATOM 337 CZ PHE A 23 4.410 -4.938 3.016 1.00 0.00 C ATOM 0 H PHE A 23 5.686 -5.648 -1.997 1.00 0.00 H new ATOM 0 HA PHE A 23 3.868 -3.822 -2.950 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.863 -2.853 -0.941 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.296 -4.485 -1.235 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.671 -6.421 0.048 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.553 -2.223 1.120 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.470 -6.999 2.350 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.241 -2.822 3.451 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.747 -5.181 4.013 1.00 0.00 H new ATOM 347 N THR A 24 5.175 -1.892 -1.808 1.00 0.00 N ATOM 348 CA THR A 24 6.171 -0.827 -1.588 1.00 0.00 C ATOM 349 C THR A 24 5.472 0.416 -1.020 1.00 0.00 C ATOM 350 O THR A 24 4.245 0.540 -1.033 1.00 0.00 O ATOM 351 CB THR A 24 6.902 -0.520 -2.904 1.00 0.00 C ATOM 352 OG1 THR A 24 6.951 -1.684 -3.745 1.00 0.00 O ATOM 353 CG2 THR A 24 8.331 -0.056 -2.624 1.00 0.00 C ATOM 0 H THR A 24 4.257 -1.545 -2.086 1.00 0.00 H new ATOM 0 HA THR A 24 6.917 -1.154 -0.864 1.00 0.00 H new ATOM 0 HB THR A 24 6.350 0.270 -3.413 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.419 -1.466 -4.578 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.835 0.157 -3.566 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.307 0.846 -2.013 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.871 -0.840 -2.093 1.00 0.00 H new ATOM 361 N ARG A 25 6.281 1.326 -0.490 1.00 0.00 N ATOM 362 CA ARG A 25 5.792 2.583 0.091 1.00 0.00 C ATOM 363 C ARG A 25 5.767 3.688 -0.968 1.00 0.00 C ATOM 364 O ARG A 25 6.690 3.801 -1.783 1.00 0.00 O ATOM 365 CB ARG A 25 6.707 3.040 1.237 1.00 0.00 C ATOM 366 CG ARG A 25 6.879 1.965 2.313 1.00 0.00 C ATOM 367 CD ARG A 25 6.745 2.572 3.719 1.00 0.00 C ATOM 368 NE ARG A 25 5.319 2.791 4.034 1.00 0.00 N ATOM 369 CZ ARG A 25 4.850 3.655 4.935 1.00 0.00 C ATOM 370 NH1 ARG A 25 5.662 4.441 5.643 1.00 0.00 N ATOM 371 NH2 ARG A 25 3.551 3.740 5.172 1.00 0.00 N ATOM 0 H ARG A 25 7.294 1.219 -0.448 1.00 0.00 H new ATOM 0 HA ARG A 25 4.785 2.403 0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.684 3.306 0.834 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.294 3.941 1.691 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.130 1.185 2.176 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.855 1.492 2.208 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.192 1.906 4.457 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.288 3.516 3.771 1.00 0.00 H new ATOM 0 HE ARG A 25 4.636 2.235 3.520 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.671 4.391 5.502 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.274 5.092 6.325 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.900 3.142 4.664 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.201 4.404 5.863 1.00 0.00 H new ATOM 385 N GLN A 26 4.698 4.482 -0.931 1.00 0.00 N ATOM 386 CA GLN A 26 4.544 5.602 -1.880 1.00 0.00 C ATOM 387 C GLN A 26 4.189 6.858 -1.096 1.00 0.00 C ATOM 388 O GLN A 26 3.056 7.068 -0.672 1.00 0.00 O ATOM 389 CB GLN A 26 3.433 5.320 -2.883 1.00 0.00 C ATOM 390 CG GLN A 26 3.524 6.176 -4.145 1.00 0.00 C ATOM 391 CD GLN A 26 2.338 5.847 -5.060 1.00 0.00 C ATOM 392 OE1 GLN A 26 2.443 5.326 -6.153 1.00 0.00 O ATOM 393 NE2 GLN A 26 1.161 6.166 -4.584 1.00 0.00 N ATOM 0 H GLN A 26 3.931 4.380 -0.267 1.00 0.00 H new ATOM 0 HA GLN A 26 5.479 5.732 -2.424 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.466 4.267 -3.164 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.469 5.493 -2.404 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.515 7.234 -3.883 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.464 5.984 -4.663 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.084 6.603 -3.666 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.321 5.978 -5.132 1.00 0.00 H new ATOM 402 N MET A 27 5.219 7.668 -0.925 1.00 0.00 N ATOM 403 CA MET A 27 5.139 8.968 -0.255 1.00 0.00 C ATOM 404 C MET A 27 4.417 10.006 -1.126 1.00 0.00 C ATOM 405 O MET A 27 4.331 9.874 -2.348 1.00 0.00 O ATOM 406 CB MET A 27 6.555 9.448 0.089 1.00 0.00 C ATOM 407 CG MET A 27 7.304 8.461 1.001 1.00 0.00 C ATOM 408 SD MET A 27 9.091 8.811 1.119 1.00 0.00 S ATOM 409 CE MET A 27 9.646 8.336 -0.507 1.00 0.00 C ATOM 0 H MET A 27 6.158 7.441 -1.253 1.00 0.00 H new ATOM 0 HA MET A 27 4.559 8.852 0.660 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.121 9.589 -0.832 1.00 0.00 H new ATOM 0 HB3 MET A 27 6.497 10.420 0.580 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.867 8.494 1.999 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.162 7.448 0.624 1.00 0.00 H new ATOM 0 HE1 MET A 27 10.728 8.203 -0.498 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.168 7.400 -0.796 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.382 9.114 -1.223 1.00 0.00 H new ATOM 419 N ALA A 28 4.006 11.085 -0.474 1.00 0.00 N ATOM 420 CA ALA A 28 3.318 12.226 -1.106 1.00 0.00 C ATOM 421 C ALA A 28 4.327 13.341 -1.400 1.00 0.00 C ATOM 422 O ALA A 28 4.824 13.971 -0.463 1.00 0.00 O ATOM 423 CB ALA A 28 2.253 12.739 -0.140 1.00 0.00 C ATOM 0 H ALA A 28 4.140 11.204 0.530 1.00 0.00 H new ATOM 0 HA ALA A 28 2.857 11.913 -2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.732 13.584 -0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.539 11.943 0.071 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.727 13.057 0.789 1.00 0.00 H new ATOM 429 N ASP A 29 4.750 13.427 -2.663 1.00 0.00 N ATOM 430 CA ASP A 29 5.750 14.409 -3.164 1.00 0.00 C ATOM 431 C ASP A 29 6.129 14.168 -4.633 1.00 0.00 C ATOM 432 O ASP A 29 6.166 15.116 -5.421 1.00 0.00 O ATOM 433 CB ASP A 29 7.055 14.446 -2.365 1.00 0.00 C ATOM 434 CG ASP A 29 7.173 15.729 -1.546 1.00 0.00 C ATOM 435 OD1 ASP A 29 7.522 16.760 -2.156 1.00 0.00 O ATOM 436 OD2 ASP A 29 7.042 15.626 -0.301 1.00 0.00 O ATOM 0 H ASP A 29 4.406 12.805 -3.395 1.00 0.00 H new ATOM 0 HA ASP A 29 5.236 15.363 -3.046 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.101 13.583 -1.700 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.902 14.369 -3.046 1.00 0.00 H new ATOM 442 N GLU A 30 6.569 12.941 -4.903 1.00 0.00 N ATOM 443 CA GLU A 30 7.038 12.509 -6.241 1.00 0.00 C ATOM 444 C GLU A 30 5.891 12.574 -7.282 1.00 0.00 C ATOM 445 O GLU A 30 4.998 13.403 -7.175 1.00 0.00 O ATOM 446 CB GLU A 30 7.632 11.100 -6.082 1.00 0.00 C ATOM 447 CG GLU A 30 8.814 10.857 -7.023 1.00 0.00 C ATOM 448 CD GLU A 30 10.126 11.438 -6.477 1.00 0.00 C ATOM 449 OE1 GLU A 30 10.564 10.904 -5.434 1.00 0.00 O ATOM 450 OE2 GLU A 30 10.659 12.363 -7.124 1.00 0.00 O ATOM 0 H GLU A 30 6.615 12.203 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 30 7.807 13.179 -6.625 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.957 10.960 -5.051 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.858 10.358 -6.276 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.933 9.785 -7.183 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.599 11.302 -7.994 1.00 0.00 H new ATOM 457 N ALA A 31 5.847 11.615 -8.210 1.00 0.00 N ATOM 458 CA ALA A 31 4.729 11.457 -9.175 1.00 0.00 C ATOM 459 C ALA A 31 3.353 11.391 -8.481 1.00 0.00 C ATOM 460 O ALA A 31 2.329 11.763 -9.050 1.00 0.00 O ATOM 461 CB ALA A 31 4.973 10.203 -10.005 1.00 0.00 C ATOM 0 H ALA A 31 6.583 10.918 -8.323 1.00 0.00 H new ATOM 0 HA ALA A 31 4.705 12.337 -9.818 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.159 10.075 -10.718 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.915 10.301 -10.544 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.019 9.335 -9.348 1.00 0.00 H new ATOM 467 N CYS A 32 3.378 10.983 -7.209 1.00 0.00 N ATOM 468 CA CYS A 32 2.198 10.998 -6.339 1.00 0.00 C ATOM 469 C CYS A 32 2.249 12.212 -5.416 1.00 0.00 C ATOM 470 O CYS A 32 3.289 12.537 -4.845 1.00 0.00 O ATOM 471 CB CYS A 32 2.101 9.727 -5.507 1.00 0.00 C ATOM 472 SG CYS A 32 0.375 9.476 -4.964 1.00 0.00 S ATOM 0 H CYS A 32 4.220 10.632 -6.752 1.00 0.00 H new ATOM 0 HA CYS A 32 1.315 11.055 -6.975 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.436 8.871 -6.093 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.758 9.797 -4.640 1.00 0.00 H new ATOM 0 HG CYS A 32 0.333 9.417 -3.666 1.00 0.00 H new ATOM 477 N ASP A 33 1.069 12.767 -5.179 1.00 0.00 N ATOM 478 CA ASP A 33 0.887 13.876 -4.230 1.00 0.00 C ATOM 479 C ASP A 33 0.236 13.425 -2.921 1.00 0.00 C ATOM 480 O ASP A 33 0.048 14.228 -2.016 1.00 0.00 O ATOM 481 CB ASP A 33 0.044 14.942 -4.922 1.00 0.00 C ATOM 482 CG ASP A 33 -0.139 16.259 -4.165 1.00 0.00 C ATOM 483 OD1 ASP A 33 -1.297 16.612 -3.905 1.00 0.00 O ATOM 484 OD2 ASP A 33 0.903 16.937 -3.974 1.00 0.00 O ATOM 0 H ASP A 33 0.207 12.468 -5.634 1.00 0.00 H new ATOM 0 HA ASP A 33 1.862 14.275 -3.952 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.498 15.163 -5.888 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.942 14.522 -5.121 1.00 0.00 H new ATOM 490 N ILE A 34 -0.172 12.168 -2.881 1.00 0.00 N ATOM 491 CA ILE A 34 -0.792 11.556 -1.692 1.00 0.00 C ATOM 492 C ILE A 34 -0.005 10.291 -1.337 1.00 0.00 C ATOM 493 O ILE A 34 0.696 9.701 -2.162 1.00 0.00 O ATOM 494 CB ILE A 34 -2.295 11.280 -1.879 1.00 0.00 C ATOM 495 CG1 ILE A 34 -2.563 10.269 -2.994 1.00 0.00 C ATOM 496 CG2 ILE A 34 -3.022 12.629 -2.067 1.00 0.00 C ATOM 497 CD1 ILE A 34 -4.038 9.913 -3.236 1.00 0.00 C ATOM 0 H ILE A 34 -0.087 11.530 -3.672 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.742 12.260 -0.861 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.699 10.801 -0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.147 10.662 -3.922 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.021 9.352 -2.765 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.089 12.452 -2.201 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.865 13.252 -1.187 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.625 13.137 -2.946 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.109 9.189 -4.048 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.462 9.484 -2.328 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.590 10.814 -3.504 1.00 0.00 H new ATOM 509 N ASN A 35 -0.039 9.955 -0.064 1.00 0.00 N ATOM 510 CA ASN A 35 0.654 8.750 0.391 1.00 0.00 C ATOM 511 C ASN A 35 -0.222 7.528 0.091 1.00 0.00 C ATOM 512 O ASN A 35 -1.438 7.574 0.284 1.00 0.00 O ATOM 513 CB ASN A 35 0.941 8.908 1.885 1.00 0.00 C ATOM 514 CG ASN A 35 2.342 8.413 2.235 1.00 0.00 C ATOM 515 OD1 ASN A 35 2.710 7.259 2.081 1.00 0.00 O ATOM 516 ND2 ASN A 35 3.122 9.303 2.777 1.00 0.00 N ATOM 0 H ASN A 35 -0.524 10.479 0.664 1.00 0.00 H new ATOM 0 HA ASN A 35 1.601 8.606 -0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.842 9.956 2.168 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.202 8.351 2.461 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.060 9.041 3.082 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.796 10.262 2.897 1.00 0.00 H new ATOM 523 N ALA A 36 0.378 6.516 -0.505 1.00 0.00 N ATOM 524 CA ALA A 36 -0.313 5.256 -0.832 1.00 0.00 C ATOM 525 C ALA A 36 0.623 4.044 -0.759 1.00 0.00 C ATOM 526 O ALA A 36 1.832 4.198 -0.631 1.00 0.00 O ATOM 527 CB ALA A 36 -0.957 5.360 -2.216 1.00 0.00 C ATOM 0 H ALA A 36 1.360 6.531 -0.782 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.089 5.100 -0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.466 4.425 -2.452 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.678 6.177 -2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.186 5.551 -2.963 1.00 0.00 H new ATOM 533 N ILE A 37 0.035 2.885 -0.552 1.00 0.00 N ATOM 534 CA ILE A 37 0.844 1.659 -0.421 1.00 0.00 C ATOM 535 C ILE A 37 0.702 0.890 -1.715 1.00 0.00 C ATOM 536 O ILE A 37 -0.402 0.456 -2.032 1.00 0.00 O ATOM 537 CB ILE A 37 0.418 0.841 0.803 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.496 1.722 2.057 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.197 -0.475 0.958 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.796 2.509 2.284 1.00 0.00 C ATOM 0 H ILE A 37 -0.973 2.750 -0.470 1.00 0.00 H new ATOM 0 HA ILE A 37 1.894 1.900 -0.254 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.616 0.530 0.655 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.328 2.435 2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.330 1.087 2.927 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.845 -1.004 1.844 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.039 -1.097 0.077 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.260 -0.258 1.063 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.715 3.088 3.204 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.632 1.815 2.365 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.964 3.184 1.445 1.00 0.00 H new ATOM 552 N ILE A 38 1.799 0.984 -2.466 1.00 0.00 N ATOM 553 CA ILE A 38 1.990 0.339 -3.769 1.00 0.00 C ATOM 554 C ILE A 38 1.987 -1.191 -3.568 1.00 0.00 C ATOM 555 O ILE A 38 3.027 -1.838 -3.539 1.00 0.00 O ATOM 556 CB ILE A 38 3.270 0.841 -4.466 1.00 0.00 C ATOM 557 CG1 ILE A 38 3.171 2.332 -4.817 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.527 0.100 -5.769 1.00 0.00 C ATOM 559 CD1 ILE A 38 4.515 2.942 -5.236 1.00 0.00 C ATOM 0 H ILE A 38 2.610 1.531 -2.175 1.00 0.00 H new ATOM 0 HA ILE A 38 1.169 0.605 -4.435 1.00 0.00 H new ATOM 0 HB ILE A 38 4.080 0.664 -3.759 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.452 2.462 -5.626 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.784 2.877 -3.956 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.438 0.482 -6.231 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.642 -0.965 -5.566 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.686 0.251 -6.446 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.378 3.997 -5.471 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.230 2.842 -4.420 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.893 2.420 -6.115 1.00 0.00 H new ATOM 571 N PHE A 39 0.800 -1.715 -3.316 1.00 0.00 N ATOM 572 CA PHE A 39 0.544 -3.169 -3.194 1.00 0.00 C ATOM 573 C PHE A 39 0.746 -3.883 -4.517 1.00 0.00 C ATOM 574 O PHE A 39 0.535 -3.318 -5.580 1.00 0.00 O ATOM 575 CB PHE A 39 -0.857 -3.454 -2.664 1.00 0.00 C ATOM 576 CG PHE A 39 -0.954 -3.190 -1.171 1.00 0.00 C ATOM 577 CD1 PHE A 39 -0.195 -4.016 -0.316 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.869 -2.262 -0.646 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.377 -3.948 1.073 1.00 0.00 C ATOM 580 CE2 PHE A 39 -2.027 -2.181 0.760 1.00 0.00 C ATOM 581 CZ PHE A 39 -1.303 -3.035 1.609 1.00 0.00 C ATOM 0 H PHE A 39 -0.037 -1.146 -3.186 1.00 0.00 H new ATOM 0 HA PHE A 39 1.269 -3.552 -2.476 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.580 -2.832 -3.192 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.120 -4.492 -2.869 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.528 -4.702 -0.732 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.441 -1.622 -1.302 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.191 -4.593 1.727 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.709 -1.458 1.182 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.458 -2.990 2.677 1.00 0.00 H new ATOM 591 N HIS A 40 1.159 -5.134 -4.401 1.00 0.00 N ATOM 592 CA HIS A 40 1.410 -6.010 -5.559 1.00 0.00 C ATOM 593 C HIS A 40 0.831 -7.384 -5.232 1.00 0.00 C ATOM 594 O HIS A 40 1.523 -8.295 -4.802 1.00 0.00 O ATOM 595 CB HIS A 40 2.911 -6.129 -5.826 1.00 0.00 C ATOM 596 CG HIS A 40 3.571 -4.778 -6.058 1.00 0.00 C ATOM 597 ND1 HIS A 40 4.622 -4.305 -5.403 1.00 0.00 N flip ATOM 598 CD2 HIS A 40 3.194 -3.882 -6.955 1.00 0.00 C flip ATOM 599 CE1 HIS A 40 4.895 -3.106 -5.896 1.00 0.00 C flip ATOM 600 NE2 HIS A 40 4.043 -2.866 -6.886 1.00 0.00 N flip ATOM 0 H HIS A 40 1.334 -5.583 -3.502 1.00 0.00 H new ATOM 0 HA HIS A 40 0.943 -5.595 -6.452 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.389 -6.623 -4.980 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.072 -6.763 -6.698 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.349 -3.963 -7.622 1.00 0.00 H new ATOM 0 HE1 HIS A 40 5.674 -2.441 -5.553 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.042 -2.043 -7.489 1.00 0.00 H new ATOM 609 N THR A 41 -0.484 -7.373 -5.125 1.00 0.00 N ATOM 610 CA THR A 41 -1.264 -8.600 -4.829 1.00 0.00 C ATOM 611 C THR A 41 -1.074 -9.621 -5.958 1.00 0.00 C ATOM 612 O THR A 41 -0.382 -9.370 -6.944 1.00 0.00 O ATOM 613 CB THR A 41 -2.752 -8.267 -4.612 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.390 -8.004 -5.850 1.00 0.00 O ATOM 615 CG2 THR A 41 -2.946 -7.093 -3.658 1.00 0.00 C ATOM 0 H THR A 41 -1.053 -6.534 -5.236 1.00 0.00 H new ATOM 0 HA THR A 41 -0.895 -9.040 -3.903 1.00 0.00 H new ATOM 0 HB THR A 41 -3.212 -9.142 -4.152 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.749 -7.593 -6.467 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.011 -6.895 -3.536 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.509 -7.335 -2.689 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.457 -6.208 -4.066 1.00 0.00 H new ATOM 623 N LYS A 42 -1.675 -10.798 -5.789 1.00 0.00 N ATOM 624 CA LYS A 42 -1.588 -11.853 -6.823 1.00 0.00 C ATOM 625 C LYS A 42 -2.874 -11.931 -7.683 1.00 0.00 C ATOM 626 O LYS A 42 -2.961 -12.715 -8.635 1.00 0.00 O ATOM 627 CB LYS A 42 -1.247 -13.164 -6.115 1.00 0.00 C ATOM 628 CG LYS A 42 -0.714 -14.273 -7.033 1.00 0.00 C ATOM 629 CD LYS A 42 -1.770 -15.366 -7.258 1.00 0.00 C ATOM 630 CE LYS A 42 -1.212 -16.586 -7.995 1.00 0.00 C ATOM 631 NZ LYS A 42 -0.796 -16.231 -9.360 1.00 0.00 N ATOM 0 H LYS A 42 -2.220 -11.052 -4.965 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.801 -11.622 -7.541 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.503 -12.961 -5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.140 -13.530 -5.608 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.420 -13.845 -7.991 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.181 -14.714 -6.593 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.171 -15.681 -6.295 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.600 -14.951 -7.829 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.362 -16.990 -7.445 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.969 -17.370 -8.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.437 -17.078 -9.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.611 -15.851 -9.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.046 -15.512 -9.318 1.00 0.00 H new ATOM 645 N LYS A 43 -3.800 -11.011 -7.422 1.00 0.00 N ATOM 646 CA LYS A 43 -5.072 -10.918 -8.174 1.00 0.00 C ATOM 647 C LYS A 43 -5.455 -9.469 -8.512 1.00 0.00 C ATOM 648 O LYS A 43 -6.612 -9.147 -8.801 1.00 0.00 O ATOM 649 CB LYS A 43 -6.176 -11.613 -7.371 1.00 0.00 C ATOM 650 CG LYS A 43 -7.178 -12.231 -8.337 1.00 0.00 C ATOM 651 CD LYS A 43 -8.612 -12.066 -7.847 1.00 0.00 C ATOM 652 CE LYS A 43 -9.628 -12.636 -8.842 1.00 0.00 C ATOM 653 NZ LYS A 43 -9.840 -11.729 -9.988 1.00 0.00 N ATOM 0 H LYS A 43 -3.701 -10.308 -6.690 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.941 -11.421 -9.132 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.747 -12.383 -6.730 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.675 -10.896 -6.719 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.073 -11.765 -9.317 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.956 -13.291 -8.462 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.726 -12.566 -6.885 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.820 -11.009 -7.683 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -9.280 -13.603 -9.204 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -10.577 -12.808 -8.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -10.534 -12.149 -10.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.196 -10.814 -9.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.939 -11.585 -10.488 1.00 0.00 H new ATOM 667 N ARG A 44 -4.451 -8.600 -8.513 1.00 0.00 N ATOM 668 CA ARG A 44 -4.587 -7.172 -8.829 1.00 0.00 C ATOM 669 C ARG A 44 -3.184 -6.593 -8.996 1.00 0.00 C ATOM 670 O ARG A 44 -2.280 -6.835 -8.191 1.00 0.00 O ATOM 671 CB ARG A 44 -5.293 -6.398 -7.703 1.00 0.00 C ATOM 672 CG ARG A 44 -6.494 -5.631 -8.247 1.00 0.00 C ATOM 673 CD ARG A 44 -7.278 -4.976 -7.107 1.00 0.00 C ATOM 674 NE ARG A 44 -8.717 -5.185 -7.341 1.00 0.00 N ATOM 675 CZ ARG A 44 -9.424 -6.264 -6.983 1.00 0.00 C ATOM 676 NH1 ARG A 44 -8.864 -7.294 -6.371 1.00 0.00 N ATOM 677 NH2 ARG A 44 -10.717 -6.336 -7.275 1.00 0.00 N ATOM 0 H ARG A 44 -3.493 -8.870 -8.289 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.185 -7.075 -9.735 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.619 -7.091 -6.927 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.593 -5.704 -7.237 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.157 -4.868 -8.949 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.144 -6.308 -8.800 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.984 -5.408 -6.150 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.054 -3.910 -7.058 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.221 -4.439 -7.820 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.866 -7.280 -6.159 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.430 -8.102 -6.111 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -11.171 -5.570 -7.772 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.256 -7.158 -7.003 1.00 0.00 H new ATOM 691 N LYS A 45 -3.017 -5.897 -10.118 1.00 0.00 N ATOM 692 CA LYS A 45 -1.758 -5.179 -10.393 1.00 0.00 C ATOM 693 C LYS A 45 -1.478 -4.136 -9.292 1.00 0.00 C ATOM 694 O LYS A 45 -2.220 -4.042 -8.313 1.00 0.00 O ATOM 695 CB LYS A 45 -1.862 -4.517 -11.770 1.00 0.00 C ATOM 696 CG LYS A 45 -0.710 -5.028 -12.637 1.00 0.00 C ATOM 697 CD LYS A 45 -0.284 -3.973 -13.661 1.00 0.00 C ATOM 698 CE LYS A 45 1.027 -4.403 -14.320 1.00 0.00 C ATOM 699 NZ LYS A 45 1.856 -3.207 -14.515 1.00 0.00 N ATOM 0 H LYS A 45 -3.724 -5.810 -10.849 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.924 -5.880 -10.394 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.820 -4.753 -12.234 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.813 -3.432 -11.674 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.138 -5.289 -12.004 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.015 -5.939 -13.153 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.060 -3.850 -14.417 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.158 -3.007 -13.173 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.547 -5.128 -13.694 1.00 0.00 H new ATOM 0 HE3 LYS A 45 0.831 -4.889 -15.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.755 -3.477 -14.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.353 -2.532 -15.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.048 -2.764 -13.594 1.00 0.00 H new ATOM 713 N SER A 46 -0.403 -3.377 -9.456 1.00 0.00 N ATOM 714 CA SER A 46 0.003 -2.305 -8.517 1.00 0.00 C ATOM 715 C SER A 46 -1.194 -1.518 -7.970 1.00 0.00 C ATOM 716 O SER A 46 -1.995 -0.941 -8.709 1.00 0.00 O ATOM 717 CB SER A 46 0.996 -1.323 -9.154 1.00 0.00 C ATOM 718 OG SER A 46 1.164 -1.573 -10.549 1.00 0.00 O ATOM 0 H SER A 46 0.229 -3.479 -10.250 1.00 0.00 H new ATOM 0 HA SER A 46 0.491 -2.819 -7.689 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.643 -0.302 -9.007 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.960 -1.403 -8.651 1.00 0.00 H new ATOM 0 HG SER A 46 1.795 -2.312 -10.675 1.00 0.00 H new ATOM 724 N VAL A 47 -1.378 -1.687 -6.672 1.00 0.00 N ATOM 725 CA VAL A 47 -2.511 -1.088 -5.944 1.00 0.00 C ATOM 726 C VAL A 47 -1.979 0.078 -5.118 1.00 0.00 C ATOM 727 O VAL A 47 -0.947 -0.051 -4.489 1.00 0.00 O ATOM 728 CB VAL A 47 -3.181 -2.205 -5.130 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.755 -1.794 -3.764 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.216 -2.927 -5.984 1.00 0.00 C ATOM 0 H VAL A 47 -0.755 -2.240 -6.084 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.279 -0.672 -6.596 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.373 -2.887 -4.865 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.202 -2.663 -3.281 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.955 -1.402 -3.136 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.515 -1.026 -3.905 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.685 -3.717 -5.397 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.976 -2.218 -6.311 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.728 -3.363 -6.856 1.00 0.00 H new ATOM 740 N CYS A 48 -2.723 1.165 -5.089 1.00 0.00 N ATOM 741 CA CYS A 48 -2.339 2.318 -4.261 1.00 0.00 C ATOM 742 C CYS A 48 -3.336 2.546 -3.126 1.00 0.00 C ATOM 743 O CYS A 48 -4.471 2.983 -3.322 1.00 0.00 O ATOM 744 CB CYS A 48 -2.113 3.595 -5.071 1.00 0.00 C ATOM 745 SG CYS A 48 -3.482 4.126 -6.164 1.00 0.00 S ATOM 0 H CYS A 48 -3.587 1.286 -5.617 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.374 2.066 -3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.898 4.406 -4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.222 3.457 -5.684 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.146 5.220 -6.781 1.00 0.00 H new ATOM 750 N ALA A 49 -2.900 2.114 -1.956 1.00 0.00 N ATOM 751 CA ALA A 49 -3.757 2.165 -0.772 1.00 0.00 C ATOM 752 C ALA A 49 -3.249 3.125 0.298 1.00 0.00 C ATOM 753 O ALA A 49 -2.224 2.856 0.923 1.00 0.00 O ATOM 754 CB ALA A 49 -3.809 0.728 -0.263 1.00 0.00 C ATOM 0 H ALA A 49 -1.970 1.727 -1.795 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.744 2.552 -1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.435 0.680 0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.227 0.083 -1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.802 0.392 -0.017 1.00 0.00 H new ATOM 760 N ASP A 50 -3.962 4.227 0.530 1.00 0.00 N ATOM 761 CA ASP A 50 -3.513 5.256 1.501 1.00 0.00 C ATOM 762 C ASP A 50 -3.130 4.628 2.858 1.00 0.00 C ATOM 763 O ASP A 50 -3.913 3.815 3.361 1.00 0.00 O ATOM 764 CB ASP A 50 -4.615 6.291 1.725 1.00 0.00 C ATOM 765 CG ASP A 50 -4.152 7.751 1.647 1.00 0.00 C ATOM 766 OD1 ASP A 50 -3.971 8.234 0.516 1.00 0.00 O ATOM 767 OD2 ASP A 50 -4.234 8.433 2.690 1.00 0.00 O ATOM 0 H ASP A 50 -4.847 4.440 0.069 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.631 5.737 1.078 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.398 6.133 0.984 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.063 6.118 2.704 1.00 0.00 H new ATOM 773 N PRO A 51 -1.958 4.992 3.410 1.00 0.00 N ATOM 774 CA PRO A 51 -1.434 4.481 4.686 1.00 0.00 C ATOM 775 C PRO A 51 -2.158 5.037 5.906 1.00 0.00 C ATOM 776 O PRO A 51 -1.584 5.617 6.814 1.00 0.00 O ATOM 777 CB PRO A 51 0.070 4.754 4.665 1.00 0.00 C ATOM 778 CG PRO A 51 0.184 5.996 3.800 1.00 0.00 C ATOM 779 CD PRO A 51 -0.979 5.894 2.809 1.00 0.00 C ATOM 0 HA PRO A 51 -1.617 3.411 4.783 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.463 4.924 5.668 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.626 3.917 4.243 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.113 6.903 4.400 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.143 6.030 3.282 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.418 6.874 2.623 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.637 5.511 1.848 1.00 0.00 H new ATOM 787 N LYS A 52 -3.472 4.879 5.838 1.00 0.00 N ATOM 788 CA LYS A 52 -4.414 5.374 6.861 1.00 0.00 C ATOM 789 C LYS A 52 -5.252 4.229 7.429 1.00 0.00 C ATOM 790 O LYS A 52 -5.483 4.128 8.633 1.00 0.00 O ATOM 791 CB LYS A 52 -5.352 6.453 6.306 1.00 0.00 C ATOM 792 CG LYS A 52 -4.687 7.564 5.486 1.00 0.00 C ATOM 793 CD LYS A 52 -3.466 8.241 6.141 1.00 0.00 C ATOM 794 CE LYS A 52 -3.685 9.741 6.326 1.00 0.00 C ATOM 795 NZ LYS A 52 -4.442 9.956 7.568 1.00 0.00 N ATOM 0 H LYS A 52 -3.931 4.398 5.064 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.809 5.816 7.653 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.103 5.968 5.682 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.880 6.912 7.142 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -4.377 7.147 4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.433 8.330 5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.269 7.780 7.109 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.583 8.075 5.524 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.728 10.260 6.372 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.229 10.151 5.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.599 10.975 7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.359 9.470 7.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.904 9.575 8.373 1.00 0.00 H new ATOM 809 N GLN A 53 -5.678 3.346 6.533 1.00 0.00 N ATOM 810 CA GLN A 53 -6.454 2.143 6.867 1.00 0.00 C ATOM 811 C GLN A 53 -5.599 1.181 7.729 1.00 0.00 C ATOM 812 O GLN A 53 -4.368 1.208 7.667 1.00 0.00 O ATOM 813 CB GLN A 53 -6.880 1.448 5.575 1.00 0.00 C ATOM 814 CG GLN A 53 -7.546 2.391 4.555 1.00 0.00 C ATOM 815 CD GLN A 53 -8.802 1.782 3.921 1.00 0.00 C ATOM 816 OE1 GLN A 53 -9.674 1.237 4.577 1.00 0.00 O ATOM 817 NE2 GLN A 53 -8.908 1.900 2.617 1.00 0.00 N ATOM 0 H GLN A 53 -5.494 3.442 5.534 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.338 2.427 7.437 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.005 0.989 5.115 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.573 0.642 5.818 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.810 3.326 5.049 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -6.830 2.636 3.771 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.169 2.359 2.085 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -9.730 1.533 2.137 1.00 0.00 H new ATOM 826 N ASN A 54 -6.295 0.240 8.359 1.00 0.00 N ATOM 827 CA ASN A 54 -5.666 -0.774 9.228 1.00 0.00 C ATOM 828 C ASN A 54 -4.987 -1.887 8.418 1.00 0.00 C ATOM 829 O ASN A 54 -3.797 -2.088 8.555 1.00 0.00 O ATOM 830 CB ASN A 54 -6.681 -1.364 10.222 1.00 0.00 C ATOM 831 CG ASN A 54 -7.942 -1.835 9.502 1.00 0.00 C ATOM 832 OD1 ASN A 54 -8.819 -0.900 9.223 1.00 0.00 O flip ATOM 833 ND2 ASN A 54 -8.055 -2.938 8.998 1.00 0.00 N flip ATOM 0 H ASN A 54 -7.309 0.151 8.288 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.888 -0.264 9.796 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.229 -2.200 10.756 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.943 -0.614 10.968 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -7.376 -3.668 9.212 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -8.829 -3.131 8.362 1.00 0.00 H new ATOM 840 N TRP A 55 -5.714 -2.455 7.452 1.00 0.00 N ATOM 841 CA TRP A 55 -5.196 -3.517 6.562 1.00 0.00 C ATOM 842 C TRP A 55 -3.891 -3.100 5.855 1.00 0.00 C ATOM 843 O TRP A 55 -2.899 -3.829 5.845 1.00 0.00 O ATOM 844 CB TRP A 55 -6.288 -3.907 5.546 1.00 0.00 C ATOM 845 CG TRP A 55 -6.478 -2.872 4.428 1.00 0.00 C ATOM 846 CD1 TRP A 55 -7.218 -1.763 4.482 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.849 -2.876 3.193 1.00 0.00 C ATOM 848 NE1 TRP A 55 -7.076 -1.067 3.363 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.272 -1.720 2.525 1.00 0.00 C ATOM 850 CE3 TRP A 55 -5.116 -3.865 2.509 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -6.010 -1.551 1.141 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.895 -3.716 1.132 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.341 -2.574 0.446 1.00 0.00 C ATOM 0 H TRP A 55 -6.681 -2.196 7.258 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.946 -4.385 7.171 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.033 -4.869 5.101 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.233 -4.040 6.073 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -7.841 -1.475 5.315 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.516 -0.167 3.172 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.730 -4.725 3.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.319 -0.651 0.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.374 -4.491 0.590 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.170 -2.482 -0.616 1.00 0.00 H new ATOM 864 N VAL A 56 -3.887 -1.837 5.451 1.00 0.00 N ATOM 865 CA VAL A 56 -2.724 -1.139 4.893 1.00 0.00 C ATOM 866 C VAL A 56 -1.600 -1.087 5.925 1.00 0.00 C ATOM 867 O VAL A 56 -0.545 -1.674 5.690 1.00 0.00 O ATOM 868 CB VAL A 56 -3.147 0.252 4.410 1.00 0.00 C ATOM 869 CG1 VAL A 56 -1.995 1.230 4.275 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.743 0.156 3.024 1.00 0.00 C ATOM 0 H VAL A 56 -4.717 -1.246 5.502 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.337 -1.681 4.031 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.848 0.609 5.165 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.373 2.192 3.929 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.511 1.358 5.243 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.272 0.844 3.556 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -4.042 1.149 2.687 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.002 -0.253 2.337 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.616 -0.497 3.048 1.00 0.00 H new ATOM 880 N LYS A 57 -1.844 -0.353 7.011 1.00 0.00 N ATOM 881 CA LYS A 57 -0.856 -0.196 8.089 1.00 0.00 C ATOM 882 C LYS A 57 -0.312 -1.563 8.528 1.00 0.00 C ATOM 883 O LYS A 57 0.861 -1.650 8.829 1.00 0.00 O ATOM 884 CB LYS A 57 -1.419 0.619 9.275 1.00 0.00 C ATOM 885 CG LYS A 57 -1.939 -0.224 10.433 1.00 0.00 C ATOM 886 CD LYS A 57 -2.301 0.542 11.691 1.00 0.00 C ATOM 887 CE LYS A 57 -2.337 -0.477 12.829 1.00 0.00 C ATOM 888 NZ LYS A 57 -3.082 0.099 13.955 1.00 0.00 N ATOM 0 H LYS A 57 -2.719 0.145 7.172 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.019 0.381 7.696 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.638 1.282 9.647 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.228 1.253 8.912 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.820 -0.769 10.095 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.183 -0.967 10.686 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.568 1.323 11.893 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.268 1.033 11.580 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.811 -1.400 12.495 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.324 -0.734 13.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.114 -0.586 14.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.610 0.969 14.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.051 0.323 13.652 1.00 0.00 H new ATOM 902 N ARG A 58 -1.162 -2.595 8.497 1.00 0.00 N ATOM 903 CA ARG A 58 -0.816 -3.994 8.809 1.00 0.00 C ATOM 904 C ARG A 58 0.209 -4.560 7.833 1.00 0.00 C ATOM 905 O ARG A 58 1.324 -4.867 8.247 1.00 0.00 O ATOM 906 CB ARG A 58 -2.104 -4.823 8.796 1.00 0.00 C ATOM 907 CG ARG A 58 -2.441 -5.388 10.179 1.00 0.00 C ATOM 908 CD ARG A 58 -1.585 -6.615 10.463 1.00 0.00 C ATOM 909 NE ARG A 58 -1.843 -7.092 11.832 1.00 0.00 N ATOM 910 CZ ARG A 58 -1.490 -8.279 12.332 1.00 0.00 C ATOM 911 NH1 ARG A 58 -0.899 -9.208 11.595 1.00 0.00 N ATOM 912 NH2 ARG A 58 -1.739 -8.569 13.598 1.00 0.00 N ATOM 0 H ARG A 58 -2.144 -2.480 8.246 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.354 -4.036 9.795 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.930 -4.203 8.447 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.999 -5.643 8.086 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.269 -4.630 10.943 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.497 -5.653 10.225 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -1.811 -7.403 9.744 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.530 -6.369 10.346 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.338 -6.456 12.457 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.699 -9.028 10.611 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.644 -10.103 12.012 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.202 -7.885 14.196 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.468 -9.477 13.976 1.00 0.00 H new ATOM 926 N ALA A 59 -0.082 -4.469 6.545 1.00 0.00 N ATOM 927 CA ALA A 59 0.860 -4.914 5.501 1.00 0.00 C ATOM 928 C ALA A 59 2.164 -4.095 5.528 1.00 0.00 C ATOM 929 O ALA A 59 3.239 -4.660 5.714 1.00 0.00 O ATOM 930 CB ALA A 59 0.151 -4.812 4.159 1.00 0.00 C ATOM 0 H ALA A 59 -0.960 -4.093 6.186 1.00 0.00 H new ATOM 0 HA ALA A 59 1.156 -5.947 5.681 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.825 -5.135 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.734 -5.449 4.166 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.147 -3.779 3.983 1.00 0.00 H new ATOM 936 N VAL A 60 2.004 -2.785 5.673 1.00 0.00 N ATOM 937 CA VAL A 60 3.126 -1.837 5.848 1.00 0.00 C ATOM 938 C VAL A 60 3.900 -2.137 7.137 1.00 0.00 C ATOM 939 O VAL A 60 5.107 -2.039 7.138 1.00 0.00 O ATOM 940 CB VAL A 60 2.653 -0.380 5.864 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.794 0.621 5.979 1.00 0.00 C ATOM 942 CG2 VAL A 60 1.897 -0.076 4.573 1.00 0.00 C ATOM 0 H VAL A 60 1.089 -2.335 5.674 1.00 0.00 H new ATOM 0 HA VAL A 60 3.785 -1.971 4.990 1.00 0.00 H new ATOM 0 HB VAL A 60 2.018 -0.274 6.744 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.391 1.634 5.985 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.342 0.443 6.904 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.468 0.504 5.130 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.560 0.961 4.584 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.556 -0.234 3.719 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.034 -0.737 4.492 1.00 0.00 H new ATOM 952 N ASN A 61 3.220 -2.551 8.199 1.00 0.00 N ATOM 953 CA ASN A 61 3.825 -2.890 9.503 1.00 0.00 C ATOM 954 C ASN A 61 4.857 -4.014 9.372 1.00 0.00 C ATOM 955 O ASN A 61 6.002 -3.870 9.796 1.00 0.00 O ATOM 956 CB ASN A 61 2.728 -3.324 10.472 1.00 0.00 C ATOM 957 CG ASN A 61 3.249 -3.554 11.882 1.00 0.00 C ATOM 958 OD1 ASN A 61 3.883 -2.707 12.497 1.00 0.00 O ATOM 959 ND2 ASN A 61 3.013 -4.739 12.398 1.00 0.00 N ATOM 0 H ASN A 61 2.207 -2.667 8.188 1.00 0.00 H new ATOM 0 HA ASN A 61 4.336 -2.003 9.878 1.00 0.00 H new ATOM 0 HB2 ASN A 61 1.948 -2.563 10.497 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.267 -4.241 10.105 1.00 0.00 H new ATOM 0 HD21 ASN A 61 3.361 -4.968 13.329 1.00 0.00 H new ATOM 0 HD22 ASN A 61 2.482 -5.430 11.867 1.00 0.00 H new ATOM 966 N LEU A 62 4.452 -5.091 8.721 1.00 0.00 N ATOM 967 CA LEU A 62 5.375 -6.199 8.418 1.00 0.00 C ATOM 968 C LEU A 62 6.583 -5.730 7.575 1.00 0.00 C ATOM 969 O LEU A 62 7.726 -5.984 7.955 1.00 0.00 O ATOM 970 CB LEU A 62 4.669 -7.406 7.775 1.00 0.00 C ATOM 971 CG LEU A 62 3.573 -8.107 8.615 1.00 0.00 C ATOM 972 CD1 LEU A 62 3.676 -7.943 10.140 1.00 0.00 C ATOM 973 CD2 LEU A 62 2.185 -7.682 8.123 1.00 0.00 C ATOM 0 H LEU A 62 3.498 -5.232 8.389 1.00 0.00 H new ATOM 0 HA LEU A 62 5.760 -6.543 9.378 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.219 -7.076 6.838 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.427 -8.147 7.521 1.00 0.00 H new ATOM 0 HG LEU A 62 3.740 -9.172 8.451 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.856 -8.477 10.620 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.626 -8.350 10.486 1.00 0.00 H new ATOM 0 HD13 LEU A 62 3.620 -6.885 10.397 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.420 -8.179 8.719 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.078 -6.602 8.224 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.069 -7.962 7.076 1.00 0.00 H new ATOM 985 N LEU A 63 6.317 -4.821 6.636 1.00 0.00 N ATOM 986 CA LEU A 63 7.356 -4.093 5.884 1.00 0.00 C ATOM 987 C LEU A 63 8.206 -3.168 6.767 1.00 0.00 C ATOM 988 O LEU A 63 9.376 -2.978 6.497 1.00 0.00 O ATOM 989 CB LEU A 63 6.722 -3.326 4.723 1.00 0.00 C ATOM 990 CG LEU A 63 7.405 -2.053 4.192 1.00 0.00 C ATOM 991 CD1 LEU A 63 7.185 -1.876 2.689 1.00 0.00 C ATOM 992 CD2 LEU A 63 6.907 -0.819 4.951 1.00 0.00 C ATOM 0 H LEU A 63 5.367 -4.562 6.369 1.00 0.00 H new ATOM 0 HA LEU A 63 8.046 -4.838 5.487 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.628 -4.019 3.887 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.711 -3.052 5.026 1.00 0.00 H new ATOM 0 HG LEU A 63 8.476 -2.164 4.359 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.683 -0.966 2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.598 -2.733 2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.117 -1.802 2.484 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.401 0.071 4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.829 -0.722 4.821 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.136 -0.927 6.011 1.00 0.00 H new ATOM 1004 N SER A 64 7.579 -2.543 7.751 1.00 0.00 N ATOM 1005 CA SER A 64 8.227 -1.600 8.665 1.00 0.00 C ATOM 1006 C SER A 64 9.384 -2.305 9.368 1.00 0.00 C ATOM 1007 O SER A 64 10.473 -1.840 9.163 1.00 0.00 O ATOM 1008 CB SER A 64 7.235 -1.022 9.685 1.00 0.00 C ATOM 1009 OG SER A 64 7.835 0.033 10.421 1.00 0.00 O ATOM 0 H SER A 64 6.586 -2.676 7.945 1.00 0.00 H new ATOM 0 HA SER A 64 8.608 -0.758 8.087 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.348 -0.655 9.170 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.906 -1.807 10.366 1.00 0.00 H new ATOM 0 HG SER A 64 7.189 0.391 11.065 1.00 0.00 H new ATOM 1015 N LEU A 65 9.177 -3.587 9.688 1.00 0.00 N ATOM 1016 CA LEU A 65 10.242 -4.468 10.233 1.00 0.00 C ATOM 1017 C LEU A 65 11.183 -5.048 9.154 1.00 0.00 C ATOM 1018 O LEU A 65 12.348 -5.327 9.421 1.00 0.00 O ATOM 1019 CB LEU A 65 9.591 -5.575 11.073 1.00 0.00 C ATOM 1020 CG LEU A 65 8.649 -4.997 12.139 1.00 0.00 C ATOM 1021 CD1 LEU A 65 7.521 -5.986 12.424 1.00 0.00 C ATOM 1022 CD2 LEU A 65 9.385 -4.555 13.405 1.00 0.00 C ATOM 0 H LEU A 65 8.275 -4.051 9.581 1.00 0.00 H new ATOM 0 HA LEU A 65 10.888 -3.856 10.862 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.034 -6.247 10.421 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.367 -6.170 11.556 1.00 0.00 H new ATOM 0 HG LEU A 65 8.207 -4.084 11.741 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.856 -5.571 13.181 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.959 -6.170 11.509 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.942 -6.924 12.786 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.668 -4.155 14.122 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.899 -5.410 13.844 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.113 -3.784 13.152 1.00 0.00 H new ATOM 1034 N ARG A 66 10.671 -5.161 7.927 1.00 0.00 N ATOM 1035 CA ARG A 66 11.379 -5.687 6.740 1.00 0.00 C ATOM 1036 C ARG A 66 12.346 -4.636 6.152 1.00 0.00 C ATOM 1037 O ARG A 66 13.561 -4.790 6.228 1.00 0.00 O ATOM 1038 CB ARG A 66 10.352 -6.109 5.686 1.00 0.00 C ATOM 1039 CG ARG A 66 10.933 -7.028 4.610 1.00 0.00 C ATOM 1040 CD ARG A 66 10.894 -8.464 5.124 1.00 0.00 C ATOM 1041 NE ARG A 66 11.679 -9.340 4.244 1.00 0.00 N ATOM 1042 CZ ARG A 66 11.477 -10.649 4.078 1.00 0.00 C ATOM 1043 NH1 ARG A 66 10.451 -11.283 4.619 1.00 0.00 N ATOM 1044 NH2 ARG A 66 12.302 -11.340 3.301 1.00 0.00 N ATOM 0 H ARG A 66 9.714 -4.879 7.716 1.00 0.00 H new ATOM 0 HA ARG A 66 11.973 -6.550 7.042 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.523 -6.617 6.179 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.942 -5.218 5.211 1.00 0.00 H new ATOM 0 HG2 ARG A 66 10.359 -6.941 3.688 1.00 0.00 H new ATOM 0 HG3 ARG A 66 11.957 -6.737 4.377 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.291 -8.506 6.138 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.863 -8.813 5.171 1.00 0.00 H new ATOM 0 HE ARG A 66 12.441 -8.913 3.717 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.777 -10.770 5.188 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.333 -12.285 4.467 1.00 0.00 H new ATOM 0 HH21 ARG A 66 13.080 -10.870 2.838 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.158 -12.341 3.167 1.00 0.00 H new