USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 407 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 20 THR OG1 : rot -81:sc= 0.184 USER MOD Set 1.2: A 21 ASN : amide:sc= -0.456 K(o=-0.27,f=-3.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.791 X(o=-0.79,f=-0.94) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.039 F(o=-3.2!,f=-0.039) USER MOD Single : A 19 GLN : amide:sc= -0.519 K(o=-0.52,f=-1.8) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc=-0.00206 USER MOD Single : A 29 LYS NZ :NH3+ 168:sc= -0.0469 (180deg=-0.208) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 36 THR OG1 : rot -41:sc= 1.18 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.197 X(o=-0.2,f=-0.0014) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 127:sc= 1.75 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.908 -4.495 -0.208 1.00 0.00 N ATOM 117 CA LEU A 9 -11.179 -3.402 0.424 1.00 0.00 C ATOM 118 C LEU A 9 -10.312 -2.668 -0.592 1.00 0.00 C ATOM 119 O LEU A 9 -9.246 -3.148 -0.978 1.00 0.00 O ATOM 120 CB LEU A 9 -10.308 -3.932 1.567 1.00 0.00 C ATOM 121 CG LEU A 9 -9.488 -2.877 2.305 1.00 0.00 C ATOM 122 CD1 LEU A 9 -10.399 -1.858 2.972 1.00 0.00 C ATOM 123 CD2 LEU A 9 -8.577 -3.532 3.332 1.00 0.00 C ATOM 0 HA LEU A 9 -11.908 -2.700 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.951 -4.438 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.627 -4.682 1.165 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.867 -2.355 1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.794 -1.115 3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.008 -1.364 2.215 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.048 -2.363 3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.000 -2.765 3.848 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.180 -4.081 4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.897 -4.220 2.829 1.00 0.00 H new ATOM 135 N VAL A 10 -10.776 -1.499 -1.021 1.00 0.00 N ATOM 136 CA VAL A 10 -10.046 -0.699 -1.994 1.00 0.00 C ATOM 137 C VAL A 10 -9.347 0.474 -1.318 1.00 0.00 C ATOM 138 O VAL A 10 -9.917 1.129 -0.445 1.00 0.00 O ATOM 139 CB VAL A 10 -10.981 -0.163 -3.094 1.00 0.00 C ATOM 140 CG1 VAL A 10 -10.177 0.444 -4.232 1.00 0.00 C ATOM 141 CG2 VAL A 10 -11.891 -1.269 -3.606 1.00 0.00 C ATOM 0 H VAL A 10 -11.655 -1.086 -0.709 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.301 -1.351 -2.450 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.605 0.621 -2.664 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.856 0.817 -4.999 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.572 1.267 -3.852 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.525 -0.316 -4.663 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.545 -0.872 -4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.286 -2.076 -4.019 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.496 -1.652 -2.784 1.00 0.00 H new ATOM 151 N VAL A 11 -8.109 0.735 -1.726 1.00 0.00 N ATOM 152 CA VAL A 11 -7.332 1.827 -1.154 1.00 0.00 C ATOM 153 C VAL A 11 -6.776 2.736 -2.248 1.00 0.00 C ATOM 154 O VAL A 11 -6.387 2.269 -3.319 1.00 0.00 O ATOM 155 CB VAL A 11 -6.177 1.288 -0.283 1.00 0.00 C ATOM 156 CG1 VAL A 11 -5.063 0.715 -1.146 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.648 2.373 0.640 1.00 0.00 C ATOM 0 H VAL A 11 -7.623 0.205 -2.450 1.00 0.00 H new ATOM 0 HA VAL A 11 -8.003 2.410 -0.523 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.568 0.479 0.334 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.263 0.343 -0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.455 -0.103 -1.750 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.672 1.494 -1.800 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.835 1.972 1.245 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.280 3.209 0.045 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.450 2.718 1.293 1.00 0.00 H new ATOM 167 N ARG A 12 -6.747 4.037 -1.973 1.00 0.00 N ATOM 168 CA ARG A 12 -6.246 5.011 -2.937 1.00 0.00 C ATOM 169 C ARG A 12 -4.970 5.681 -2.435 1.00 0.00 C ATOM 170 O ARG A 12 -4.890 6.103 -1.281 1.00 0.00 O ATOM 171 CB ARG A 12 -7.311 6.072 -3.220 1.00 0.00 C ATOM 172 CG ARG A 12 -6.921 7.047 -4.317 1.00 0.00 C ATOM 173 CD ARG A 12 -8.038 8.037 -4.607 1.00 0.00 C ATOM 174 NE ARG A 12 -8.404 8.813 -3.424 1.00 0.00 N ATOM 175 CZ ARG A 12 -9.323 9.775 -3.427 1.00 0.00 C ATOM 176 NH1 ARG A 12 -9.965 10.083 -4.547 1.00 0.00 N ATOM 177 NH2 ARG A 12 -9.600 10.430 -2.309 1.00 0.00 N ATOM 0 H ARG A 12 -7.064 4.440 -1.092 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.013 4.478 -3.859 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.241 5.576 -3.500 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.510 6.629 -2.304 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.022 7.588 -4.022 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.677 6.496 -5.225 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.725 8.714 -5.402 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.913 7.499 -4.973 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.928 8.605 -2.546 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.755 9.581 -5.410 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.669 10.821 -4.545 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.109 10.197 -1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.305 11.168 -2.311 1.00 0.00 H new ATOM 191 N ALA A 13 -3.975 5.772 -3.313 1.00 0.00 N ATOM 192 CA ALA A 13 -2.701 6.392 -2.970 1.00 0.00 C ATOM 193 C ALA A 13 -2.881 7.856 -2.585 1.00 0.00 C ATOM 194 O ALA A 13 -3.610 8.596 -3.245 1.00 0.00 O ATOM 195 CB ALA A 13 -1.727 6.268 -4.130 1.00 0.00 C ATOM 0 H ALA A 13 -4.028 5.423 -4.270 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.294 5.867 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.780 6.735 -3.861 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.561 5.214 -4.355 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.141 6.766 -5.007 1.00 0.00 H new ATOM 201 N LYS A 14 -2.210 8.267 -1.514 1.00 0.00 N ATOM 202 CA LYS A 14 -2.292 9.645 -1.045 1.00 0.00 C ATOM 203 C LYS A 14 -1.131 10.473 -1.584 1.00 0.00 C ATOM 204 O LYS A 14 -1.332 11.421 -2.344 1.00 0.00 O ATOM 205 CB LYS A 14 -2.291 9.689 0.483 1.00 0.00 C ATOM 206 CG LYS A 14 -3.438 8.917 1.115 1.00 0.00 C ATOM 207 CD LYS A 14 -3.429 9.043 2.632 1.00 0.00 C ATOM 208 CE LYS A 14 -3.732 10.465 3.078 1.00 0.00 C ATOM 209 NZ LYS A 14 -3.731 10.594 4.561 1.00 0.00 N ATOM 0 H LYS A 14 -1.604 7.666 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.225 10.070 -1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.347 9.285 0.849 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.341 10.728 0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.386 9.287 0.724 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.367 7.866 0.836 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.166 8.363 3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.455 8.740 3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.992 11.144 2.654 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.703 10.769 2.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.942 11.578 4.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.454 9.965 4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.796 10.329 4.932 1.00 0.00 H new ATOM 223 N PHE A 15 0.084 10.107 -1.185 1.00 0.00 N ATOM 224 CA PHE A 15 1.280 10.816 -1.624 1.00 0.00 C ATOM 225 C PHE A 15 1.988 10.052 -2.738 1.00 0.00 C ATOM 226 O PHE A 15 1.694 8.883 -2.987 1.00 0.00 O ATOM 227 CB PHE A 15 2.239 11.021 -0.449 1.00 0.00 C ATOM 228 CG PHE A 15 1.573 11.542 0.792 1.00 0.00 C ATOM 229 CD1 PHE A 15 1.053 12.826 0.831 1.00 0.00 C ATOM 230 CD2 PHE A 15 1.469 10.746 1.922 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.442 13.306 1.973 1.00 0.00 C ATOM 232 CE2 PHE A 15 0.859 11.222 3.067 1.00 0.00 C ATOM 233 CZ PHE A 15 0.345 12.504 3.093 1.00 0.00 C ATOM 0 H PHE A 15 0.265 9.323 -0.558 1.00 0.00 H new ATOM 0 HA PHE A 15 0.972 11.788 -2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.725 10.073 -0.219 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.023 11.716 -0.749 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.126 13.458 -0.041 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.869 9.743 1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.040 14.308 1.990 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.784 10.592 3.941 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.132 12.878 3.987 1.00 0.00 H new ATOM 243 N ASN A 16 2.923 10.721 -3.403 1.00 0.00 N ATOM 244 CA ASN A 16 3.680 10.104 -4.486 1.00 0.00 C ATOM 245 C ASN A 16 4.732 9.149 -3.928 1.00 0.00 C ATOM 246 O ASN A 16 5.675 9.571 -3.259 1.00 0.00 O ATOM 247 CB ASN A 16 4.342 11.178 -5.352 1.00 0.00 C ATOM 248 CG ASN A 16 5.080 12.216 -4.529 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.502 13.220 -4.112 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.366 11.983 -4.295 1.00 0.00 N ATOM 0 H ASN A 16 3.175 11.691 -3.211 1.00 0.00 H new ATOM 0 HA ASN A 16 2.990 9.532 -5.107 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.039 10.704 -6.043 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.581 11.672 -5.956 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.914 12.649 -3.751 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.806 11.138 -4.659 1.00 0.00 H new ATOM 257 N PHE A 17 4.561 7.860 -4.205 1.00 0.00 N ATOM 258 CA PHE A 17 5.489 6.841 -3.724 1.00 0.00 C ATOM 259 C PHE A 17 6.544 6.514 -4.776 1.00 0.00 C ATOM 260 O PHE A 17 6.286 6.594 -5.977 1.00 0.00 O ATOM 261 CB PHE A 17 4.725 5.571 -3.345 1.00 0.00 C ATOM 262 CG PHE A 17 5.509 4.629 -2.475 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.368 3.695 -3.036 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.385 4.676 -1.097 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.088 2.828 -2.236 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.101 3.812 -0.292 1.00 0.00 C ATOM 267 CZ PHE A 17 6.954 2.886 -0.862 1.00 0.00 C ATOM 0 H PHE A 17 3.787 7.496 -4.761 1.00 0.00 H new ATOM 0 HA PHE A 17 5.995 7.237 -2.843 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.808 5.851 -2.827 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.431 5.050 -4.256 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.475 3.645 -4.110 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.720 5.397 -0.646 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.755 2.106 -2.684 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.994 3.860 0.782 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.515 2.209 -0.235 1.00 0.00 H new ATOM 277 N GLN A 18 7.735 6.146 -4.311 1.00 0.00 N ATOM 278 CA GLN A 18 8.835 5.794 -5.203 1.00 0.00 C ATOM 279 C GLN A 18 9.434 4.445 -4.810 1.00 0.00 C ATOM 280 O GLN A 18 9.663 4.177 -3.631 1.00 0.00 O ATOM 281 CB GLN A 18 9.917 6.881 -5.184 1.00 0.00 C ATOM 282 CG GLN A 18 10.653 7.009 -3.856 1.00 0.00 C ATOM 283 CD GLN A 18 9.782 7.571 -2.748 1.00 0.00 C ATOM 284 OE1 GLN A 18 9.152 6.687 -1.982 1.00 0.00 O flip ATOM 285 NE2 GLN A 18 9.685 8.786 -2.576 1.00 0.00 N flip ATOM 0 H GLN A 18 7.963 6.084 -3.319 1.00 0.00 H new ATOM 0 HA GLN A 18 8.440 5.717 -6.216 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.643 6.669 -5.969 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.457 7.839 -5.425 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.025 6.029 -3.557 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.522 7.653 -3.989 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.187 9.429 -3.188 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.103 9.149 -1.821 1.00 0.00 H new ATOM 294 N GLN A 19 9.680 3.596 -5.805 1.00 0.00 N ATOM 295 CA GLN A 19 10.247 2.275 -5.556 1.00 0.00 C ATOM 296 C GLN A 19 11.732 2.238 -5.903 1.00 0.00 C ATOM 297 O GLN A 19 12.237 3.105 -6.616 1.00 0.00 O ATOM 298 CB GLN A 19 9.501 1.209 -6.364 1.00 0.00 C ATOM 299 CG GLN A 19 9.683 1.343 -7.868 1.00 0.00 C ATOM 300 CD GLN A 19 8.990 0.236 -8.641 1.00 0.00 C ATOM 301 OE1 GLN A 19 7.971 -0.300 -8.203 1.00 0.00 O ATOM 302 NE2 GLN A 19 9.542 -0.114 -9.797 1.00 0.00 N ATOM 0 H GLN A 19 9.496 3.799 -6.788 1.00 0.00 H new ATOM 0 HA GLN A 19 10.135 2.062 -4.493 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.844 0.223 -6.052 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.438 1.265 -6.129 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.292 2.307 -8.193 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.747 1.334 -8.104 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.387 0.357 -10.122 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.121 -0.853 -10.360 1.00 0.00 H new ATOM 311 N THR A 20 12.422 1.227 -5.388 1.00 0.00 N ATOM 312 CA THR A 20 13.847 1.059 -5.642 1.00 0.00 C ATOM 313 C THR A 20 14.085 -0.093 -6.612 1.00 0.00 C ATOM 314 O THR A 20 15.115 -0.156 -7.283 1.00 0.00 O ATOM 315 CB THR A 20 14.622 0.791 -4.338 1.00 0.00 C ATOM 316 OG1 THR A 20 15.994 0.499 -4.632 1.00 0.00 O ATOM 317 CG2 THR A 20 14.004 -0.368 -3.569 1.00 0.00 C ATOM 0 H THR A 20 12.015 0.508 -4.789 1.00 0.00 H new ATOM 0 HA THR A 20 14.211 1.988 -6.081 1.00 0.00 H new ATOM 0 HB THR A 20 14.567 1.687 -3.719 1.00 0.00 H new ATOM 0 HG1 THR A 20 16.077 -0.438 -4.906 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.568 -0.538 -2.652 1.00 0.00 H new ATOM 0 HG22 THR A 20 12.970 -0.129 -3.320 1.00 0.00 H new ATOM 0 HG23 THR A 20 14.030 -1.268 -4.184 1.00 0.00 H new ATOM 325 N ASN A 21 13.116 -1.001 -6.677 1.00 0.00 N ATOM 326 CA ASN A 21 13.194 -2.158 -7.560 1.00 0.00 C ATOM 327 C ASN A 21 11.794 -2.613 -7.958 1.00 0.00 C ATOM 328 O ASN A 21 10.800 -2.144 -7.404 1.00 0.00 O ATOM 329 CB ASN A 21 13.938 -3.306 -6.873 1.00 0.00 C ATOM 330 CG ASN A 21 15.404 -2.996 -6.644 1.00 0.00 C ATOM 331 OD1 ASN A 21 15.784 -2.466 -5.600 1.00 0.00 O ATOM 332 ND2 ASN A 21 16.238 -3.325 -7.624 1.00 0.00 N ATOM 0 H ASN A 21 12.261 -0.956 -6.123 1.00 0.00 H new ATOM 0 HA ASN A 21 13.743 -1.870 -8.457 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.462 -3.521 -5.916 1.00 0.00 H new ATOM 0 HB3 ASN A 21 13.852 -4.206 -7.482 1.00 0.00 H new ATOM 0 HD21 ASN A 21 17.236 -3.140 -7.528 1.00 0.00 H new ATOM 0 HD22 ASN A 21 15.880 -3.763 -8.473 1.00 0.00 H new ATOM 339 N GLU A 22 11.719 -3.528 -8.919 1.00 0.00 N ATOM 340 CA GLU A 22 10.434 -4.040 -9.381 1.00 0.00 C ATOM 341 C GLU A 22 9.795 -4.933 -8.322 1.00 0.00 C ATOM 342 O GLU A 22 8.622 -5.294 -8.426 1.00 0.00 O ATOM 343 CB GLU A 22 10.608 -4.818 -10.686 1.00 0.00 C ATOM 344 CG GLU A 22 11.219 -3.994 -11.807 1.00 0.00 C ATOM 345 CD GLU A 22 11.312 -4.760 -13.111 1.00 0.00 C ATOM 346 OE1 GLU A 22 12.336 -5.441 -13.328 1.00 0.00 O ATOM 347 OE2 GLU A 22 10.362 -4.678 -13.917 1.00 0.00 O ATOM 0 H GLU A 22 12.529 -3.929 -9.391 1.00 0.00 H new ATOM 0 HA GLU A 22 9.775 -3.190 -9.561 1.00 0.00 H new ATOM 0 HB2 GLU A 22 11.238 -5.687 -10.500 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.636 -5.192 -11.009 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.621 -3.096 -11.960 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.216 -3.667 -11.511 1.00 0.00 H new ATOM 354 N ASP A 23 10.574 -5.284 -7.303 1.00 0.00 N ATOM 355 CA ASP A 23 10.085 -6.133 -6.223 1.00 0.00 C ATOM 356 C ASP A 23 9.040 -5.400 -5.387 1.00 0.00 C ATOM 357 O ASP A 23 8.157 -6.021 -4.794 1.00 0.00 O ATOM 358 CB ASP A 23 11.246 -6.581 -5.334 1.00 0.00 C ATOM 359 CG ASP A 23 12.330 -7.297 -6.117 1.00 0.00 C ATOM 360 OD1 ASP A 23 13.241 -6.613 -6.629 1.00 0.00 O ATOM 361 OD2 ASP A 23 12.267 -8.540 -6.217 1.00 0.00 O ATOM 0 H ASP A 23 11.547 -4.993 -7.203 1.00 0.00 H new ATOM 0 HA ASP A 23 9.617 -7.012 -6.667 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.675 -5.712 -4.836 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.869 -7.242 -4.553 1.00 0.00 H new ATOM 366 N GLU A 24 9.149 -4.076 -5.343 1.00 0.00 N ATOM 367 CA GLU A 24 8.213 -3.255 -4.583 1.00 0.00 C ATOM 368 C GLU A 24 7.135 -2.684 -5.501 1.00 0.00 C ATOM 369 O GLU A 24 7.318 -2.613 -6.717 1.00 0.00 O ATOM 370 CB GLU A 24 8.957 -2.120 -3.876 1.00 0.00 C ATOM 371 CG GLU A 24 8.150 -1.451 -2.774 1.00 0.00 C ATOM 372 CD GLU A 24 7.907 -2.368 -1.591 1.00 0.00 C ATOM 373 OE1 GLU A 24 6.899 -3.104 -1.608 1.00 0.00 O ATOM 374 OE2 GLU A 24 8.725 -2.349 -0.647 1.00 0.00 O ATOM 0 H GLU A 24 9.877 -3.548 -5.825 1.00 0.00 H new ATOM 0 HA GLU A 24 7.734 -3.883 -3.832 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.880 -2.513 -3.450 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.240 -1.369 -4.613 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.675 -0.558 -2.435 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.192 -1.123 -3.178 1.00 0.00 H new ATOM 381 N LEU A 25 6.012 -2.280 -4.915 1.00 0.00 N ATOM 382 CA LEU A 25 4.908 -1.719 -5.687 1.00 0.00 C ATOM 383 C LEU A 25 4.938 -0.193 -5.646 1.00 0.00 C ATOM 384 O LEU A 25 4.779 0.413 -4.585 1.00 0.00 O ATOM 385 CB LEU A 25 3.569 -2.235 -5.150 1.00 0.00 C ATOM 386 CG LEU A 25 2.414 -2.239 -6.157 1.00 0.00 C ATOM 387 CD1 LEU A 25 1.265 -3.093 -5.643 1.00 0.00 C ATOM 388 CD2 LEU A 25 1.937 -0.822 -6.438 1.00 0.00 C ATOM 0 H LEU A 25 5.842 -2.330 -3.910 1.00 0.00 H new ATOM 0 HA LEU A 25 5.020 -2.037 -6.724 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.712 -3.251 -4.783 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.280 -1.624 -4.294 1.00 0.00 H new ATOM 0 HG LEU A 25 2.777 -2.668 -7.091 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.453 -3.085 -6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.610 -4.116 -5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.908 -2.690 -4.695 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.117 -0.850 -7.155 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.593 -0.363 -5.511 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.759 -0.236 -6.849 1.00 0.00 H new ATOM 400 N SER A 26 5.143 0.421 -6.808 1.00 0.00 N ATOM 401 CA SER A 26 5.187 1.876 -6.907 1.00 0.00 C ATOM 402 C SER A 26 3.813 2.431 -7.259 1.00 0.00 C ATOM 403 O SER A 26 3.003 1.751 -7.887 1.00 0.00 O ATOM 404 CB SER A 26 6.206 2.307 -7.962 1.00 0.00 C ATOM 405 OG SER A 26 6.239 3.718 -8.094 1.00 0.00 O ATOM 0 H SER A 26 5.281 -0.066 -7.693 1.00 0.00 H new ATOM 0 HA SER A 26 5.489 2.274 -5.938 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.195 1.941 -7.687 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.954 1.855 -8.921 1.00 0.00 H new ATOM 0 HG SER A 26 6.900 3.968 -8.773 1.00 0.00 H new ATOM 411 N PHE A 27 3.552 3.666 -6.846 1.00 0.00 N ATOM 412 CA PHE A 27 2.269 4.301 -7.122 1.00 0.00 C ATOM 413 C PHE A 27 2.318 5.799 -6.843 1.00 0.00 C ATOM 414 O PHE A 27 3.181 6.278 -6.109 1.00 0.00 O ATOM 415 CB PHE A 27 1.169 3.648 -6.283 1.00 0.00 C ATOM 416 CG PHE A 27 1.529 3.501 -4.832 1.00 0.00 C ATOM 417 CD1 PHE A 27 2.177 2.363 -4.379 1.00 0.00 C ATOM 418 CD2 PHE A 27 1.219 4.498 -3.923 1.00 0.00 C ATOM 419 CE1 PHE A 27 2.510 2.224 -3.046 1.00 0.00 C ATOM 420 CE2 PHE A 27 1.548 4.364 -2.588 1.00 0.00 C ATOM 421 CZ PHE A 27 2.195 3.225 -2.149 1.00 0.00 C ATOM 0 H PHE A 27 4.208 4.245 -6.322 1.00 0.00 H new ATOM 0 HA PHE A 27 2.047 4.163 -8.180 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.259 4.243 -6.365 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.945 2.664 -6.695 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.424 1.576 -5.076 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.714 5.391 -4.261 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.016 1.333 -2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.300 5.149 -1.888 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.454 3.118 -1.106 1.00 0.00 H new ATOM 431 N SER A 28 1.383 6.531 -7.440 1.00 0.00 N ATOM 432 CA SER A 28 1.300 7.974 -7.257 1.00 0.00 C ATOM 433 C SER A 28 -0.129 8.384 -6.922 1.00 0.00 C ATOM 434 O SER A 28 -1.075 7.665 -7.241 1.00 0.00 O ATOM 435 CB SER A 28 1.772 8.700 -8.519 1.00 0.00 C ATOM 436 OG SER A 28 1.713 10.106 -8.351 1.00 0.00 O ATOM 0 H SER A 28 0.669 6.145 -8.058 1.00 0.00 H new ATOM 0 HA SER A 28 1.950 8.254 -6.428 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.794 8.401 -8.754 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.152 8.405 -9.365 1.00 0.00 H new ATOM 0 HG SER A 28 2.021 10.547 -9.170 1.00 0.00 H new ATOM 442 N LYS A 29 -0.277 9.535 -6.268 1.00 0.00 N ATOM 443 CA LYS A 29 -1.594 10.042 -5.889 1.00 0.00 C ATOM 444 C LYS A 29 -2.593 9.890 -7.032 1.00 0.00 C ATOM 445 O LYS A 29 -2.567 10.654 -7.997 1.00 0.00 O ATOM 446 CB LYS A 29 -1.498 11.511 -5.474 1.00 0.00 C ATOM 447 CG LYS A 29 -2.826 12.109 -5.040 1.00 0.00 C ATOM 448 CD LYS A 29 -2.681 13.576 -4.669 1.00 0.00 C ATOM 449 CE LYS A 29 -4.017 14.188 -4.277 1.00 0.00 C ATOM 450 NZ LYS A 29 -4.630 13.488 -3.115 1.00 0.00 N ATOM 0 H LYS A 29 0.500 10.134 -5.990 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.949 9.453 -5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.783 11.603 -4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.104 12.091 -6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.553 12.006 -5.846 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.215 11.553 -4.187 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.978 13.675 -3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.261 14.125 -5.512 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.876 15.241 -4.033 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.699 14.146 -5.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.426 14.050 -2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.974 12.553 -3.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.919 13.371 -2.365 1.00 0.00 H new ATOM 464 N GLY A 30 -3.470 8.897 -6.917 1.00 0.00 N ATOM 465 CA GLY A 30 -4.465 8.661 -7.948 1.00 0.00 C ATOM 466 C GLY A 30 -4.614 7.191 -8.290 1.00 0.00 C ATOM 467 O GLY A 30 -5.730 6.698 -8.462 1.00 0.00 O ATOM 0 H GLY A 30 -3.509 8.252 -6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.427 9.052 -7.616 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.190 9.213 -8.847 1.00 0.00 H new ATOM 471 N ASP A 31 -3.488 6.491 -8.393 1.00 0.00 N ATOM 472 CA ASP A 31 -3.495 5.069 -8.718 1.00 0.00 C ATOM 473 C ASP A 31 -4.309 4.279 -7.698 1.00 0.00 C ATOM 474 O ASP A 31 -4.057 4.354 -6.495 1.00 0.00 O ATOM 475 CB ASP A 31 -2.064 4.532 -8.777 1.00 0.00 C ATOM 476 CG ASP A 31 -1.236 5.208 -9.852 1.00 0.00 C ATOM 477 OD1 ASP A 31 -0.683 6.295 -9.581 1.00 0.00 O ATOM 478 OD2 ASP A 31 -1.144 4.653 -10.967 1.00 0.00 O ATOM 0 H ASP A 31 -2.558 6.887 -8.256 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.961 4.948 -9.696 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.585 4.676 -7.809 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.089 3.458 -8.963 1.00 0.00 H new ATOM 483 N VAL A 32 -5.285 3.521 -8.189 1.00 0.00 N ATOM 484 CA VAL A 32 -6.139 2.714 -7.325 1.00 0.00 C ATOM 485 C VAL A 32 -5.549 1.322 -7.132 1.00 0.00 C ATOM 486 O VAL A 32 -5.425 0.554 -8.086 1.00 0.00 O ATOM 487 CB VAL A 32 -7.561 2.581 -7.902 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.477 1.879 -6.911 1.00 0.00 C ATOM 489 CG2 VAL A 32 -8.118 3.946 -8.280 1.00 0.00 C ATOM 0 H VAL A 32 -5.504 3.449 -9.183 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.196 3.225 -6.364 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.509 1.974 -8.806 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.477 1.794 -7.337 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.088 0.883 -6.698 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.523 2.455 -5.987 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.123 3.829 -8.685 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.155 4.582 -7.395 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.475 4.406 -9.030 1.00 0.00 H new ATOM 499 N ILE A 33 -5.193 0.998 -5.892 1.00 0.00 N ATOM 500 CA ILE A 33 -4.605 -0.302 -5.584 1.00 0.00 C ATOM 501 C ILE A 33 -5.596 -1.204 -4.855 1.00 0.00 C ATOM 502 O ILE A 33 -6.240 -0.786 -3.892 1.00 0.00 O ATOM 503 CB ILE A 33 -3.334 -0.155 -4.723 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.342 0.795 -5.399 1.00 0.00 C ATOM 505 CG2 ILE A 33 -2.695 -1.517 -4.487 1.00 0.00 C ATOM 506 CD1 ILE A 33 -1.174 1.180 -4.516 1.00 0.00 C ATOM 0 H ILE A 33 -5.301 1.615 -5.087 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.341 -0.758 -6.538 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.612 0.267 -3.757 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.962 0.325 -6.306 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.869 1.699 -5.705 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.799 -1.398 -3.878 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.402 -2.166 -3.970 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.426 -1.964 -5.444 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.513 1.854 -5.061 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.544 1.679 -3.621 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.623 0.284 -4.230 1.00 0.00 H new ATOM 518 N HIS A 34 -5.709 -2.444 -5.323 1.00 0.00 N ATOM 519 CA HIS A 34 -6.612 -3.415 -4.717 1.00 0.00 C ATOM 520 C HIS A 34 -5.875 -4.260 -3.681 1.00 0.00 C ATOM 521 O HIS A 34 -4.862 -4.888 -3.988 1.00 0.00 O ATOM 522 CB HIS A 34 -7.224 -4.315 -5.793 1.00 0.00 C ATOM 523 CG HIS A 34 -8.100 -3.581 -6.761 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.605 -2.765 -7.756 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.449 -3.544 -6.883 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.610 -2.256 -8.446 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.739 -2.714 -7.937 1.00 0.00 N ATOM 0 H HIS A 34 -5.184 -2.800 -6.122 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.413 -2.873 -4.215 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.422 -4.807 -6.343 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.807 -5.099 -5.310 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.163 -4.070 -6.266 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.523 -1.580 -9.284 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.675 -2.488 -8.273 1.00 0.00 H new ATOM 536 N VAL A 35 -6.390 -4.271 -2.455 1.00 0.00 N ATOM 537 CA VAL A 35 -5.776 -5.034 -1.375 1.00 0.00 C ATOM 538 C VAL A 35 -6.038 -6.529 -1.535 1.00 0.00 C ATOM 539 O VAL A 35 -7.159 -6.947 -1.822 1.00 0.00 O ATOM 540 CB VAL A 35 -6.296 -4.578 0.004 1.00 0.00 C ATOM 541 CG1 VAL A 35 -5.552 -5.291 1.123 1.00 0.00 C ATOM 542 CG2 VAL A 35 -6.174 -3.068 0.150 1.00 0.00 C ATOM 0 H VAL A 35 -7.231 -3.760 -2.185 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.703 -4.849 -1.431 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.351 -4.843 0.077 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.935 -4.954 2.087 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.699 -6.367 1.030 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.488 -5.063 1.055 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.546 -2.766 1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.128 -2.776 0.053 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.761 -2.579 -0.628 1.00 0.00 H new ATOM 552 N THR A 36 -4.993 -7.329 -1.346 1.00 0.00 N ATOM 553 CA THR A 36 -5.105 -8.778 -1.463 1.00 0.00 C ATOM 554 C THR A 36 -4.795 -9.453 -0.132 1.00 0.00 C ATOM 555 O THR A 36 -5.233 -10.574 0.125 1.00 0.00 O ATOM 556 CB THR A 36 -4.153 -9.334 -2.539 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.794 -9.040 -2.193 1.00 0.00 O ATOM 558 CG2 THR A 36 -4.472 -8.741 -3.902 1.00 0.00 C ATOM 0 H THR A 36 -4.058 -6.997 -1.111 1.00 0.00 H new ATOM 0 HA THR A 36 -6.132 -8.995 -1.755 1.00 0.00 H new ATOM 0 HB THR A 36 -4.289 -10.414 -2.588 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.737 -8.129 -1.837 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.787 -9.148 -4.645 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.497 -8.991 -4.177 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.362 -7.657 -3.862 1.00 0.00 H new ATOM 566 N ARG A 37 -4.039 -8.755 0.711 1.00 0.00 N ATOM 567 CA ARG A 37 -3.661 -9.275 2.021 1.00 0.00 C ATOM 568 C ARG A 37 -3.483 -8.139 3.024 1.00 0.00 C ATOM 569 O ARG A 37 -2.579 -7.315 2.886 1.00 0.00 O ATOM 570 CB ARG A 37 -2.364 -10.081 1.921 1.00 0.00 C ATOM 571 CG ARG A 37 -2.509 -11.394 1.171 1.00 0.00 C ATOM 572 CD ARG A 37 -1.192 -12.150 1.116 1.00 0.00 C ATOM 573 NE ARG A 37 -1.333 -13.456 0.479 1.00 0.00 N ATOM 574 CZ ARG A 37 -0.351 -14.350 0.407 1.00 0.00 C ATOM 575 NH1 ARG A 37 0.835 -14.080 0.935 1.00 0.00 N ATOM 576 NH2 ARG A 37 -0.556 -15.515 -0.193 1.00 0.00 N ATOM 0 H ARG A 37 -3.675 -7.824 0.509 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.462 -9.927 2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.608 -9.473 1.425 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.998 -10.287 2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.264 -12.011 1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.861 -11.199 0.158 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.458 -11.558 0.569 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.807 -12.280 2.127 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.234 -13.696 0.066 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.996 -13.185 1.398 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.587 -14.767 0.879 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.467 -15.726 -0.600 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.198 -16.200 -0.248 1.00 0.00 H new ATOM 590 N VAL A 38 -4.349 -8.101 4.031 1.00 0.00 N ATOM 591 CA VAL A 38 -4.283 -7.067 5.057 1.00 0.00 C ATOM 592 C VAL A 38 -3.969 -7.669 6.426 1.00 0.00 C ATOM 593 O VAL A 38 -4.843 -8.225 7.092 1.00 0.00 O ATOM 594 CB VAL A 38 -5.595 -6.253 5.126 1.00 0.00 C ATOM 595 CG1 VAL A 38 -6.807 -7.169 5.056 1.00 0.00 C ATOM 596 CG2 VAL A 38 -5.639 -5.400 6.387 1.00 0.00 C ATOM 0 H VAL A 38 -5.105 -8.774 4.159 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.475 -6.391 4.779 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.622 -5.587 4.263 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.718 -6.572 5.106 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.789 -7.725 4.119 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.784 -7.867 5.893 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.572 -4.837 6.413 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.580 -6.044 7.264 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.797 -4.708 6.388 1.00 0.00 H new ATOM 650 N TRP A 43 1.658 -2.344 6.498 1.00 0.00 N ATOM 651 CA TRP A 43 2.140 -2.897 5.239 1.00 0.00 C ATOM 652 C TRP A 43 1.200 -3.963 4.689 1.00 0.00 C ATOM 653 O TRP A 43 1.041 -5.032 5.280 1.00 0.00 O ATOM 654 CB TRP A 43 3.540 -3.479 5.418 1.00 0.00 C ATOM 655 CG TRP A 43 4.625 -2.474 5.193 1.00 0.00 C ATOM 656 CD1 TRP A 43 5.315 -1.778 6.144 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.137 -2.045 3.928 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.234 -0.950 5.546 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.144 -1.096 4.186 1.00 0.00 C ATOM 660 CE3 TRP A 43 4.844 -2.377 2.602 1.00 0.00 C ATOM 661 CZ2 TRP A 43 6.859 -0.474 3.166 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.554 -1.758 1.590 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.552 -0.817 1.877 1.00 0.00 C ATOM 0 HA TRP A 43 2.176 -2.081 4.517 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.632 -3.885 6.425 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.673 -4.310 4.725 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.161 -1.866 7.209 1.00 0.00 H new ATOM 0 HE1 TRP A 43 6.878 -0.328 6.034 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.078 -3.103 2.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.628 0.253 3.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.336 -2.004 0.561 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.090 -0.353 1.064 1.00 0.00 H new ATOM 674 N TRP A 44 0.583 -3.663 3.551 1.00 0.00 N ATOM 675 CA TRP A 44 -0.332 -4.594 2.901 1.00 0.00 C ATOM 676 C TRP A 44 0.131 -4.884 1.477 1.00 0.00 C ATOM 677 O TRP A 44 0.797 -4.060 0.854 1.00 0.00 O ATOM 678 CB TRP A 44 -1.754 -4.025 2.862 1.00 0.00 C ATOM 679 CG TRP A 44 -2.308 -3.647 4.205 1.00 0.00 C ATOM 680 CD1 TRP A 44 -1.952 -4.153 5.423 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.337 -2.683 4.457 1.00 0.00 C ATOM 682 NE1 TRP A 44 -2.691 -3.555 6.416 1.00 0.00 N ATOM 683 CE2 TRP A 44 -3.549 -2.650 5.848 1.00 0.00 C ATOM 684 CE3 TRP A 44 -4.097 -1.843 3.639 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -4.491 -1.809 6.437 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.031 -1.010 4.224 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.221 -0.998 5.612 1.00 0.00 C ATOM 0 H TRP A 44 0.701 -2.778 3.058 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.335 -5.518 3.480 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.763 -3.145 2.218 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.414 -4.761 2.404 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.200 -4.912 5.582 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.613 -3.753 7.414 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.957 -1.845 2.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.639 -1.798 7.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.625 -0.357 3.601 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -5.959 -0.335 6.039 1.00 0.00 H new ATOM 698 N GLU A 45 -0.223 -6.058 0.967 1.00 0.00 N ATOM 699 CA GLU A 45 0.146 -6.444 -0.392 1.00 0.00 C ATOM 700 C GLU A 45 -1.054 -6.313 -1.325 1.00 0.00 C ATOM 701 O GLU A 45 -2.162 -6.723 -0.982 1.00 0.00 O ATOM 702 CB GLU A 45 0.671 -7.881 -0.418 1.00 0.00 C ATOM 703 CG GLU A 45 1.058 -8.360 -1.809 1.00 0.00 C ATOM 704 CD GLU A 45 1.512 -9.806 -1.822 1.00 0.00 C ATOM 705 OE1 GLU A 45 2.721 -10.051 -1.624 1.00 0.00 O ATOM 706 OE2 GLU A 45 0.659 -10.694 -2.031 1.00 0.00 O ATOM 0 H GLU A 45 -0.764 -6.759 1.473 1.00 0.00 H new ATOM 0 HA GLU A 45 0.936 -5.776 -0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.539 -7.954 0.238 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.092 -8.546 -0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.206 -8.244 -2.479 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.857 -7.729 -2.197 1.00 0.00 H new ATOM 713 N GLY A 46 -0.827 -5.740 -2.504 1.00 0.00 N ATOM 714 CA GLY A 46 -1.907 -5.566 -3.459 1.00 0.00 C ATOM 715 C GLY A 46 -1.442 -5.662 -4.899 1.00 0.00 C ATOM 716 O GLY A 46 -0.312 -6.070 -5.169 1.00 0.00 O ATOM 0 H GLY A 46 0.081 -5.395 -2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.671 -6.322 -3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.375 -4.595 -3.298 1.00 0.00 H new ATOM 720 N THR A 47 -2.318 -5.283 -5.826 1.00 0.00 N ATOM 721 CA THR A 47 -2.001 -5.335 -7.248 1.00 0.00 C ATOM 722 C THR A 47 -2.348 -4.021 -7.944 1.00 0.00 C ATOM 723 O THR A 47 -3.255 -3.302 -7.523 1.00 0.00 O ATOM 724 CB THR A 47 -2.757 -6.485 -7.941 1.00 0.00 C ATOM 725 OG1 THR A 47 -2.447 -7.729 -7.303 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.398 -6.569 -9.418 1.00 0.00 C ATOM 0 H THR A 47 -3.254 -4.936 -5.616 1.00 0.00 H new ATOM 0 HA THR A 47 -0.928 -5.507 -7.328 1.00 0.00 H new ATOM 0 HB THR A 47 -3.825 -6.284 -7.856 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.933 -8.455 -7.748 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.947 -7.390 -9.880 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.662 -5.633 -9.910 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.327 -6.744 -9.523 1.00 0.00 H new ATOM 734 N LEU A 48 -1.614 -3.717 -9.011 1.00 0.00 N ATOM 735 CA LEU A 48 -1.839 -2.500 -9.781 1.00 0.00 C ATOM 736 C LEU A 48 -1.480 -2.725 -11.248 1.00 0.00 C ATOM 737 O LEU A 48 -0.784 -3.684 -11.584 1.00 0.00 O ATOM 738 CB LEU A 48 -1.019 -1.341 -9.206 1.00 0.00 C ATOM 739 CG LEU A 48 -1.325 0.032 -9.811 1.00 0.00 C ATOM 740 CD1 LEU A 48 -2.776 0.416 -9.566 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.392 1.088 -9.239 1.00 0.00 C ATOM 0 H LEU A 48 -0.855 -4.301 -9.362 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.896 -2.242 -9.716 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.190 -1.293 -8.131 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.039 -1.558 -9.351 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.163 -0.026 -10.887 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.972 1.395 -10.004 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.431 -0.325 -10.025 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.966 0.454 -8.493 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.625 2.057 -9.681 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.522 1.141 -8.158 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.640 0.824 -9.468 1.00 0.00 H new ATOM 753 N ASN A 49 -1.962 -1.843 -12.118 1.00 0.00 N ATOM 754 CA ASN A 49 -1.697 -1.957 -13.549 1.00 0.00 C ATOM 755 C ASN A 49 -0.201 -1.904 -13.848 1.00 0.00 C ATOM 756 O ASN A 49 0.412 -0.836 -13.817 1.00 0.00 O ATOM 757 CB ASN A 49 -2.419 -0.848 -14.315 1.00 0.00 C ATOM 758 CG ASN A 49 -3.923 -0.908 -14.141 1.00 0.00 C ATOM 759 OD1 ASN A 49 -4.625 -1.556 -14.919 1.00 0.00 O ATOM 760 ND2 ASN A 49 -4.427 -0.231 -13.116 1.00 0.00 N ATOM 0 H ASN A 49 -2.538 -1.042 -11.858 1.00 0.00 H new ATOM 0 HA ASN A 49 -2.074 -2.926 -13.877 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -2.055 0.121 -13.974 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -2.176 -0.925 -15.375 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -5.433 -0.234 -12.948 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.808 0.292 -12.497 1.00 0.00 H new ATOM 767 N GLY A 50 0.378 -3.066 -14.137 1.00 0.00 N ATOM 768 CA GLY A 50 1.794 -3.136 -14.455 1.00 0.00 C ATOM 769 C GLY A 50 2.686 -3.074 -13.230 1.00 0.00 C ATOM 770 O GLY A 50 3.911 -3.120 -13.349 1.00 0.00 O ATOM 0 H GLY A 50 -0.109 -3.962 -14.157 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.993 -4.062 -14.995 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.050 -2.315 -15.125 1.00 0.00 H new ATOM 774 N ARG A 51 2.081 -2.968 -12.051 1.00 0.00 N ATOM 775 CA ARG A 51 2.845 -2.899 -10.808 1.00 0.00 C ATOM 776 C ARG A 51 2.264 -3.832 -9.751 1.00 0.00 C ATOM 777 O ARG A 51 1.069 -3.789 -9.460 1.00 0.00 O ATOM 778 CB ARG A 51 2.870 -1.462 -10.282 1.00 0.00 C ATOM 779 CG ARG A 51 3.538 -0.481 -11.231 1.00 0.00 C ATOM 780 CD ARG A 51 3.415 0.949 -10.732 1.00 0.00 C ATOM 781 NE ARG A 51 3.933 1.914 -11.699 1.00 0.00 N ATOM 782 CZ ARG A 51 3.879 3.232 -11.529 1.00 0.00 C ATOM 783 NH1 ARG A 51 3.340 3.744 -10.430 1.00 0.00 N ATOM 784 NH2 ARG A 51 4.367 4.039 -12.461 1.00 0.00 N ATOM 0 H ARG A 51 1.069 -2.928 -11.929 1.00 0.00 H new ATOM 0 HA ARG A 51 3.864 -3.220 -11.021 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.848 -1.134 -10.094 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.392 -1.443 -9.325 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.591 -0.740 -11.341 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.085 -0.563 -12.219 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.368 1.171 -10.524 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.956 1.052 -9.792 1.00 0.00 H new ATOM 0 HE ARG A 51 4.360 1.556 -12.553 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.965 3.126 -9.711 1.00 0.00 H new ATOM 0 HH12 ARG A 51 3.301 4.756 -10.305 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.783 3.649 -13.307 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.326 5.050 -12.332 1.00 0.00 H new ATOM 798 N THR A 52 3.120 -4.673 -9.180 1.00 0.00 N ATOM 799 CA THR A 52 2.698 -5.617 -8.152 1.00 0.00 C ATOM 800 C THR A 52 3.716 -5.679 -7.017 1.00 0.00 C ATOM 801 O THR A 52 4.924 -5.627 -7.250 1.00 0.00 O ATOM 802 CB THR A 52 2.502 -7.032 -8.731 1.00 0.00 C ATOM 803 OG1 THR A 52 1.511 -7.006 -9.765 1.00 0.00 O ATOM 804 CG2 THR A 52 2.080 -8.013 -7.644 1.00 0.00 C ATOM 0 H THR A 52 4.112 -4.720 -9.412 1.00 0.00 H new ATOM 0 HA THR A 52 1.744 -5.259 -7.765 1.00 0.00 H new ATOM 0 HB THR A 52 3.454 -7.363 -9.146 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.394 -7.908 -10.129 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.948 -9.004 -8.079 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.849 -8.055 -6.873 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.140 -7.683 -7.201 1.00 0.00 H new ATOM 812 N GLY A 53 3.220 -5.791 -5.790 1.00 0.00 N ATOM 813 CA GLY A 53 4.097 -5.860 -4.637 1.00 0.00 C ATOM 814 C GLY A 53 3.456 -5.291 -3.388 1.00 0.00 C ATOM 815 O GLY A 53 2.256 -5.015 -3.369 1.00 0.00 O ATOM 0 H GLY A 53 2.224 -5.835 -5.573 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.376 -6.898 -4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.017 -5.315 -4.850 1.00 0.00 H new ATOM 819 N TRP A 54 4.256 -5.117 -2.342 1.00 0.00 N ATOM 820 CA TRP A 54 3.760 -4.576 -1.083 1.00 0.00 C ATOM 821 C TRP A 54 3.678 -3.054 -1.139 1.00 0.00 C ATOM 822 O TRP A 54 4.353 -2.414 -1.947 1.00 0.00 O ATOM 823 CB TRP A 54 4.664 -5.003 0.074 1.00 0.00 C ATOM 824 CG TRP A 54 4.774 -6.489 0.229 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.567 -7.332 -0.496 1.00 0.00 C ATOM 826 CD2 TRP A 54 4.071 -7.309 1.170 1.00 0.00 C ATOM 827 NE1 TRP A 54 5.398 -8.626 -0.065 1.00 0.00 N ATOM 828 CE2 TRP A 54 4.485 -8.637 0.957 1.00 0.00 C ATOM 829 CE3 TRP A 54 3.132 -7.048 2.172 1.00 0.00 C ATOM 830 CZ2 TRP A 54 3.992 -9.701 1.709 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.644 -8.105 2.917 1.00 0.00 C ATOM 832 CH2 TRP A 54 3.075 -9.417 2.683 1.00 0.00 C ATOM 0 H TRP A 54 5.251 -5.343 -2.341 1.00 0.00 H new ATOM 0 HA TRP A 54 2.758 -4.973 -0.919 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.660 -4.587 -0.081 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.281 -4.576 1.001 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.230 -7.026 -1.292 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.874 -9.445 -0.444 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.794 -6.040 2.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 4.322 -10.714 1.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.917 -7.916 3.693 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.675 -10.220 3.284 1.00 0.00 H new ATOM 843 N PHE A 55 2.843 -2.481 -0.279 1.00 0.00 N ATOM 844 CA PHE A 55 2.676 -1.034 -0.221 1.00 0.00 C ATOM 845 C PHE A 55 2.265 -0.597 1.186 1.00 0.00 C ATOM 846 O PHE A 55 1.561 -1.327 1.884 1.00 0.00 O ATOM 847 CB PHE A 55 1.641 -0.570 -1.250 1.00 0.00 C ATOM 848 CG PHE A 55 0.252 -1.085 -0.998 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.127 -2.342 -1.440 1.00 0.00 C ATOM 850 CD2 PHE A 55 -0.675 -0.308 -0.323 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.405 -2.815 -1.211 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.954 -0.775 -0.093 1.00 0.00 C ATOM 853 CZ PHE A 55 -2.320 -2.030 -0.537 1.00 0.00 C ATOM 0 H PHE A 55 2.270 -2.998 0.388 1.00 0.00 H new ATOM 0 HA PHE A 55 3.632 -0.569 -0.461 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.617 0.520 -1.259 1.00 0.00 H new ATOM 0 HB3 PHE A 55 1.961 -0.890 -2.241 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.584 -2.959 -1.969 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -0.394 0.674 0.027 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -1.688 -3.798 -1.559 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.668 -0.159 0.434 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.320 -2.397 -0.358 1.00 0.00 H new ATOM 863 N PRO A 56 2.700 0.602 1.622 1.00 0.00 N ATOM 864 CA PRO A 56 2.375 1.123 2.957 1.00 0.00 C ATOM 865 C PRO A 56 0.874 1.280 3.175 1.00 0.00 C ATOM 866 O PRO A 56 0.095 1.270 2.223 1.00 0.00 O ATOM 867 CB PRO A 56 3.069 2.491 2.996 1.00 0.00 C ATOM 868 CG PRO A 56 3.315 2.844 1.570 1.00 0.00 C ATOM 869 CD PRO A 56 3.535 1.542 0.857 1.00 0.00 C ATOM 0 HA PRO A 56 2.705 0.444 3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 56 2.442 3.237 3.484 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.003 2.443 3.557 1.00 0.00 H new ATOM 0 HG2 PRO A 56 2.466 3.382 1.148 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.184 3.494 1.473 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.228 1.597 -0.188 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.585 1.249 0.866 1.00 0.00 H new ATOM 877 N SER A 57 0.478 1.428 4.436 1.00 0.00 N ATOM 878 CA SER A 57 -0.929 1.588 4.787 1.00 0.00 C ATOM 879 C SER A 57 -1.197 2.990 5.320 1.00 0.00 C ATOM 880 O SER A 57 -2.284 3.537 5.134 1.00 0.00 O ATOM 881 CB SER A 57 -1.339 0.548 5.831 1.00 0.00 C ATOM 882 OG SER A 57 -2.707 0.685 6.175 1.00 0.00 O ATOM 0 H SER A 57 1.114 1.440 5.233 1.00 0.00 H new ATOM 0 HA SER A 57 -1.522 1.439 3.885 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.157 -0.454 5.442 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.723 0.661 6.723 1.00 0.00 H new ATOM 0 HG SER A 57 -3.158 -0.179 6.074 1.00 0.00 H new ATOM 888 N ASN A 58 -0.199 3.567 5.985 1.00 0.00 N ATOM 889 CA ASN A 58 -0.328 4.911 6.539 1.00 0.00 C ATOM 890 C ASN A 58 -0.057 5.961 5.467 1.00 0.00 C ATOM 891 O ASN A 58 -0.322 7.147 5.662 1.00 0.00 O ATOM 892 CB ASN A 58 0.634 5.100 7.713 1.00 0.00 C ATOM 893 CG ASN A 58 0.268 4.238 8.905 1.00 0.00 C ATOM 894 OD1 ASN A 58 0.732 3.105 9.032 1.00 0.00 O ATOM 895 ND2 ASN A 58 -0.569 4.772 9.786 1.00 0.00 N ATOM 0 H ASN A 58 0.705 3.126 6.153 1.00 0.00 H new ATOM 0 HA ASN A 58 -1.349 5.035 6.899 1.00 0.00 H new ATOM 0 HB2 ASN A 58 1.647 4.859 7.391 1.00 0.00 H new ATOM 0 HB3 ASN A 58 0.636 6.148 8.013 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -0.852 4.239 10.608 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -0.929 5.715 9.641 1.00 0.00 H new ATOM 902 N TYR A 59 0.476 5.512 4.334 1.00 0.00 N ATOM 903 CA TYR A 59 0.772 6.404 3.219 1.00 0.00 C ATOM 904 C TYR A 59 -0.401 6.435 2.247 1.00 0.00 C ATOM 905 O TYR A 59 -0.424 7.224 1.303 1.00 0.00 O ATOM 906 CB TYR A 59 2.041 5.948 2.494 1.00 0.00 C ATOM 907 CG TYR A 59 3.060 7.049 2.295 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.597 7.728 3.381 1.00 0.00 C ATOM 909 CD2 TYR A 59 3.490 7.405 1.022 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.531 8.731 3.206 1.00 0.00 C ATOM 911 CE2 TYR A 59 4.424 8.407 0.839 1.00 0.00 C ATOM 912 CZ TYR A 59 4.941 9.067 1.934 1.00 0.00 C ATOM 913 OH TYR A 59 5.872 10.064 1.756 1.00 0.00 O ATOM 0 H TYR A 59 0.712 4.534 4.165 1.00 0.00 H new ATOM 0 HA TYR A 59 0.935 7.408 3.611 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.501 5.138 3.061 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.766 5.540 1.521 1.00 0.00 H new ATOM 0 HD1 TYR A 59 3.279 7.467 4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.088 6.890 0.162 1.00 0.00 H new ATOM 0 HE1 TYR A 59 4.938 9.249 4.062 1.00 0.00 H new ATOM 0 HE2 TYR A 59 4.747 8.672 -0.157 1.00 0.00 H new ATOM 0 HH TYR A 59 6.053 10.176 0.799 1.00 0.00 H new ATOM 923 N VAL A 60 -1.374 5.562 2.494 1.00 0.00 N ATOM 924 CA VAL A 60 -2.562 5.468 1.656 1.00 0.00 C ATOM 925 C VAL A 60 -3.834 5.611 2.493 1.00 0.00 C ATOM 926 O VAL A 60 -3.774 5.627 3.722 1.00 0.00 O ATOM 927 CB VAL A 60 -2.597 4.127 0.897 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.512 4.089 -0.169 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.434 2.963 1.863 1.00 0.00 C ATOM 0 H VAL A 60 -1.360 4.906 3.275 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.517 6.284 0.934 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.566 4.035 0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.552 3.135 -0.695 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.670 4.901 -0.879 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.535 4.204 0.302 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.461 2.024 1.310 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.479 3.051 2.381 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.245 2.978 2.591 1.00 0.00 H new ATOM 939 N ARG A 61 -4.981 5.718 1.824 1.00 0.00 N ATOM 940 CA ARG A 61 -6.261 5.860 2.519 1.00 0.00 C ATOM 941 C ARG A 61 -7.358 5.048 1.834 1.00 0.00 C ATOM 942 O ARG A 61 -7.505 5.090 0.613 1.00 0.00 O ATOM 943 CB ARG A 61 -6.671 7.334 2.589 1.00 0.00 C ATOM 944 CG ARG A 61 -6.809 7.997 1.227 1.00 0.00 C ATOM 945 CD ARG A 61 -7.108 9.481 1.359 1.00 0.00 C ATOM 946 NE ARG A 61 -7.105 10.159 0.064 1.00 0.00 N ATOM 947 CZ ARG A 61 -7.218 11.476 -0.078 1.00 0.00 C ATOM 948 NH1 ARG A 61 -7.350 12.252 0.990 1.00 0.00 N ATOM 949 NH2 ARG A 61 -7.199 12.018 -1.288 1.00 0.00 N ATOM 0 H ARG A 61 -5.051 5.709 0.806 1.00 0.00 H new ATOM 0 HA ARG A 61 -6.133 5.475 3.531 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.620 7.413 3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.932 7.880 3.175 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.889 7.859 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -7.607 7.512 0.664 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.079 9.614 1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.367 9.943 2.012 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.011 9.590 -0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.365 11.838 1.922 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.437 13.262 0.879 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.098 11.424 -2.111 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.286 13.029 -1.396 1.00 0.00 H new ATOM 963 N GLU A 62 -8.127 4.313 2.634 1.00 0.00 N ATOM 964 CA GLU A 62 -9.215 3.485 2.118 1.00 0.00 C ATOM 965 C GLU A 62 -10.180 4.308 1.267 1.00 0.00 C ATOM 966 O GLU A 62 -10.817 5.238 1.760 1.00 0.00 O ATOM 967 CB GLU A 62 -9.975 2.831 3.275 1.00 0.00 C ATOM 968 CG GLU A 62 -11.104 1.918 2.828 1.00 0.00 C ATOM 969 CD GLU A 62 -11.983 1.475 3.980 1.00 0.00 C ATOM 970 OE1 GLU A 62 -11.664 0.445 4.610 1.00 0.00 O ATOM 971 OE2 GLU A 62 -12.992 2.159 4.253 1.00 0.00 O ATOM 0 H GLU A 62 -8.016 4.274 3.647 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.777 2.711 1.488 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.273 2.257 3.880 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.384 3.612 3.916 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.714 2.436 2.088 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.684 1.040 2.337 1.00 0.00 H new ATOM 978 N VAL A 63 -10.283 3.958 -0.012 1.00 0.00 N ATOM 979 CA VAL A 63 -11.174 4.662 -0.925 1.00 0.00 C ATOM 980 C VAL A 63 -12.460 3.872 -1.157 1.00 0.00 C ATOM 981 O VAL A 63 -12.424 2.674 -1.436 1.00 0.00 O ATOM 982 CB VAL A 63 -10.489 4.944 -2.278 1.00 0.00 C ATOM 983 CG1 VAL A 63 -9.979 3.656 -2.909 1.00 0.00 C ATOM 984 CG2 VAL A 63 -11.438 5.669 -3.220 1.00 0.00 C ATOM 0 H VAL A 63 -9.761 3.192 -0.438 1.00 0.00 H new ATOM 0 HA VAL A 63 -11.423 5.614 -0.456 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.631 5.591 -2.095 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.500 3.882 -3.862 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.256 3.186 -2.242 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.815 2.976 -3.075 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.935 5.858 -4.168 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -12.320 5.052 -3.394 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -11.740 6.617 -2.774 1.00 0.00 H new