USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 453 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 Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 119:sc= 0.313 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 93:sc= 0.0149 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 23 ASN : amide:sc= -2.04 X(o=-2,f=-2.1) USER MOD Single : A 28 THR OG1 : rot 180:sc= -1.17 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HE2:sc= -0.444 K(o=-0.44,f=-4.2!) USER MOD Single : A 53 GLN : amide:sc= -1.51 K(o=-1.5,f=-2.5) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -40:sc= 0.0764 USER MOD Single : A 66 HIS :FLIP no HD1:sc= -2.03 F(o=-3.6!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.495 -7.225 2.859 1.00 0.00 N ATOM 119 CA ARG A 11 1.116 -6.754 2.830 1.00 0.00 C ATOM 120 C ARG A 11 0.839 -5.957 1.559 1.00 0.00 C ATOM 121 O ARG A 11 1.348 -4.849 1.387 1.00 0.00 O ATOM 122 CB ARG A 11 0.822 -5.893 4.060 1.00 0.00 C ATOM 123 CG ARG A 11 0.258 -6.677 5.233 1.00 0.00 C ATOM 124 CD ARG A 11 -1.261 -6.725 5.191 1.00 0.00 C ATOM 125 NE ARG A 11 -1.829 -7.191 6.453 1.00 0.00 N ATOM 126 CZ ARG A 11 -1.800 -6.485 7.578 1.00 0.00 C ATOM 127 NH1 ARG A 11 -1.232 -5.287 7.598 1.00 0.00 N ATOM 128 NH2 ARG A 11 -2.338 -6.978 8.686 1.00 0.00 N ATOM 0 HA ARG A 11 0.461 -7.625 2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.741 -5.397 4.374 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.116 -5.110 3.784 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.656 -7.692 5.219 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.583 -6.220 6.168 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.649 -5.732 4.964 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.581 -7.384 4.384 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.273 -8.109 6.472 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.816 -4.906 6.748 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.211 -4.747 8.463 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.774 -7.900 8.675 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.315 -6.435 9.549 1.00 0.00 H new ATOM 142 N ARG A 12 0.032 -6.528 0.672 1.00 0.00 N ATOM 143 CA ARG A 12 -0.310 -5.872 -0.584 1.00 0.00 C ATOM 144 C ARG A 12 -1.750 -5.367 -0.559 1.00 0.00 C ATOM 145 O ARG A 12 -2.686 -6.136 -0.340 1.00 0.00 O ATOM 146 CB ARG A 12 -0.117 -6.835 -1.757 1.00 0.00 C ATOM 147 CG ARG A 12 0.158 -6.137 -3.079 1.00 0.00 C ATOM 148 CD ARG A 12 0.504 -7.135 -4.173 1.00 0.00 C ATOM 149 NE ARG A 12 1.920 -7.492 -4.160 1.00 0.00 N ATOM 150 CZ ARG A 12 2.524 -8.141 -5.149 1.00 0.00 C ATOM 151 NH1 ARG A 12 1.839 -8.501 -6.225 1.00 0.00 N ATOM 152 NH2 ARG A 12 3.817 -8.430 -5.063 1.00 0.00 N ATOM 0 H ARG A 12 -0.398 -7.444 0.800 1.00 0.00 H new ATOM 0 HA ARG A 12 0.355 -5.018 -0.711 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.711 -7.507 -1.532 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.010 -7.452 -1.860 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.717 -5.559 -3.376 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.979 -5.431 -2.955 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.098 -8.035 -4.046 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.246 -6.713 -5.144 1.00 0.00 H new ATOM 0 HE ARG A 12 2.476 -7.228 -3.346 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.846 -8.280 -6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.305 -8.999 -6.983 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.348 -8.154 -4.237 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.280 -8.928 -5.823 1.00 0.00 H new ATOM 166 N VAL A 13 -1.920 -4.067 -0.784 1.00 0.00 N ATOM 167 CA VAL A 13 -3.244 -3.459 -0.788 1.00 0.00 C ATOM 168 C VAL A 13 -3.559 -2.834 -2.142 1.00 0.00 C ATOM 169 O VAL A 13 -2.736 -2.864 -3.059 1.00 0.00 O ATOM 170 CB VAL A 13 -3.370 -2.381 0.304 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.271 -3.006 1.687 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.308 -1.308 0.117 1.00 0.00 C ATOM 0 H VAL A 13 -1.156 -3.416 -0.966 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.958 -4.257 -0.585 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.349 -1.911 0.215 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.362 -2.228 2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.072 -3.734 1.816 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.307 -3.505 1.793 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.411 -0.554 0.897 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.318 -1.761 0.179 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.432 -0.839 -0.859 1.00 0.00 H new ATOM 182 N LYS A 14 -4.754 -2.268 -2.264 1.00 0.00 N ATOM 183 CA LYS A 14 -5.178 -1.632 -3.506 1.00 0.00 C ATOM 184 C LYS A 14 -6.057 -0.417 -3.224 1.00 0.00 C ATOM 185 O LYS A 14 -7.099 -0.528 -2.579 1.00 0.00 O ATOM 186 CB LYS A 14 -5.938 -2.633 -4.380 1.00 0.00 C ATOM 187 CG LYS A 14 -6.451 -2.037 -5.680 1.00 0.00 C ATOM 188 CD LYS A 14 -7.720 -2.727 -6.147 1.00 0.00 C ATOM 189 CE LYS A 14 -7.873 -2.651 -7.659 1.00 0.00 C ATOM 190 NZ LYS A 14 -9.293 -2.812 -8.082 1.00 0.00 N ATOM 0 H LYS A 14 -5.448 -2.236 -1.517 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.287 -1.297 -4.037 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.283 -3.474 -4.609 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.781 -3.030 -3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.644 -0.973 -5.542 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.684 -2.125 -6.449 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.704 -3.771 -5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.584 -2.264 -5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.495 -1.693 -8.015 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.265 -3.426 -8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.355 -2.754 -9.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.647 -3.737 -7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.869 -2.057 -7.658 1.00 0.00 H new ATOM 204 N THR A 15 -5.628 0.743 -3.712 1.00 0.00 N ATOM 205 CA THR A 15 -6.375 1.978 -3.514 1.00 0.00 C ATOM 206 C THR A 15 -7.781 1.870 -4.094 1.00 0.00 C ATOM 207 O THR A 15 -7.985 2.067 -5.292 1.00 0.00 O ATOM 208 CB THR A 15 -5.658 3.179 -4.158 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.475 2.947 -5.559 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.307 3.419 -3.498 1.00 0.00 C ATOM 0 H THR A 15 -4.767 0.852 -4.247 1.00 0.00 H new ATOM 0 HA THR A 15 -6.440 2.138 -2.438 1.00 0.00 H new ATOM 0 HB THR A 15 -6.278 4.064 -4.015 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.955 3.632 -6.069 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.818 4.272 -3.969 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.452 3.624 -2.437 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.683 2.533 -3.615 1.00 0.00 H new ATOM 218 N ILE A 16 -8.747 1.558 -3.237 1.00 0.00 N ATOM 219 CA ILE A 16 -10.134 1.426 -3.665 1.00 0.00 C ATOM 220 C ILE A 16 -10.770 2.793 -3.897 1.00 0.00 C ATOM 221 O ILE A 16 -11.848 2.896 -4.483 1.00 0.00 O ATOM 222 CB ILE A 16 -10.972 0.651 -2.631 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.713 1.194 -1.223 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.653 -0.835 -2.697 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.729 0.733 -0.202 1.00 0.00 C ATOM 0 H ILE A 16 -8.595 1.392 -2.242 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.123 0.869 -4.602 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.028 0.787 -2.865 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.719 0.884 -0.900 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.712 2.283 -1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.253 -1.369 -1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.882 -1.212 -3.694 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.595 -0.990 -2.484 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.483 1.156 0.772 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.723 1.066 -0.502 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.714 -0.355 -0.139 1.00 0.00 H new ATOM 237 N TYR A 17 -10.096 3.839 -3.433 1.00 0.00 N ATOM 238 CA TYR A 17 -10.594 5.200 -3.589 1.00 0.00 C ATOM 239 C TYR A 17 -9.481 6.141 -4.040 1.00 0.00 C ATOM 240 O TYR A 17 -8.309 5.924 -3.733 1.00 0.00 O ATOM 241 CB TYR A 17 -11.197 5.698 -2.275 1.00 0.00 C ATOM 242 CG TYR A 17 -12.340 4.846 -1.771 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.364 4.448 -2.622 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.397 4.439 -0.443 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.410 3.668 -2.166 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.438 3.659 0.021 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.442 3.277 -0.844 1.00 0.00 C ATOM 248 OH TYR A 17 -15.482 2.501 -0.385 1.00 0.00 O ATOM 0 H TYR A 17 -9.203 3.770 -2.945 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.368 5.190 -4.356 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.416 5.729 -1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.550 6.720 -2.411 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.342 4.753 -3.658 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.614 4.738 0.238 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.197 3.367 -2.841 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.466 3.350 1.055 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.353 2.312 0.568 1.00 0.00 H new ATOM 258 N ASP A 18 -9.857 7.186 -4.769 1.00 0.00 N ATOM 259 CA ASP A 18 -8.892 8.161 -5.261 1.00 0.00 C ATOM 260 C ASP A 18 -8.385 9.045 -4.125 1.00 0.00 C ATOM 261 O ASP A 18 -9.111 9.322 -3.170 1.00 0.00 O ATOM 262 CB ASP A 18 -9.521 9.026 -6.354 1.00 0.00 C ATOM 263 CG ASP A 18 -10.558 8.272 -7.164 1.00 0.00 C ATOM 264 OD1 ASP A 18 -11.585 7.866 -6.582 1.00 0.00 O ATOM 265 OD2 ASP A 18 -10.342 8.089 -8.380 1.00 0.00 O ATOM 0 H ASP A 18 -10.823 7.379 -5.032 1.00 0.00 H new ATOM 0 HA ASP A 18 -8.045 7.617 -5.680 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -9.985 9.901 -5.899 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -8.739 9.391 -7.020 1.00 0.00 H new ATOM 270 N CYS A 19 -7.135 9.482 -4.234 1.00 0.00 N ATOM 271 CA CYS A 19 -6.530 10.332 -3.216 1.00 0.00 C ATOM 272 C CYS A 19 -5.433 11.205 -3.817 1.00 0.00 C ATOM 273 O CYS A 19 -4.414 10.701 -4.288 1.00 0.00 O ATOM 274 CB CYS A 19 -5.955 9.477 -2.085 1.00 0.00 C ATOM 275 SG CYS A 19 -5.946 10.298 -0.474 1.00 0.00 S ATOM 0 H CYS A 19 -6.521 9.261 -5.018 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.306 10.982 -2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.534 8.557 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.935 9.192 -2.342 1.00 0.00 H new ATOM 0 HG CYS A 19 -7.032 9.996 0.173 1.00 0.00 H new ATOM 281 N GLN A 20 -5.652 12.516 -3.801 1.00 0.00 N ATOM 282 CA GLN A 20 -4.683 13.458 -4.347 1.00 0.00 C ATOM 283 C GLN A 20 -3.841 14.078 -3.237 1.00 0.00 C ATOM 284 O GLN A 20 -4.094 15.202 -2.807 1.00 0.00 O ATOM 285 CB GLN A 20 -5.398 14.558 -5.136 1.00 0.00 C ATOM 286 CG GLN A 20 -4.457 15.605 -5.708 1.00 0.00 C ATOM 287 CD GLN A 20 -3.753 15.133 -6.966 1.00 0.00 C ATOM 288 OE1 GLN A 20 -2.729 14.454 -6.899 1.00 0.00 O ATOM 289 NE2 GLN A 20 -4.301 15.491 -8.120 1.00 0.00 N ATOM 0 H GLN A 20 -6.491 12.949 -3.416 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.021 12.911 -5.018 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.960 14.102 -5.951 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.122 15.049 -4.485 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.020 16.512 -5.930 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.712 15.868 -4.957 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.151 16.055 -8.128 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.872 15.202 -8.999 1.00 0.00 H new ATOM 298 N ALA A 21 -2.838 13.336 -2.777 1.00 0.00 N ATOM 299 CA ALA A 21 -1.957 13.814 -1.719 1.00 0.00 C ATOM 300 C ALA A 21 -1.544 15.261 -1.960 1.00 0.00 C ATOM 301 O ALA A 21 -1.256 15.655 -3.091 1.00 0.00 O ATOM 302 CB ALA A 21 -0.729 12.923 -1.612 1.00 0.00 C ATOM 0 H ALA A 21 -2.616 12.402 -3.121 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.505 13.773 -0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.080 13.292 -0.818 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.038 11.903 -1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.188 12.935 -2.558 1.00 0.00 H new ATOM 308 N ASP A 22 -1.517 16.050 -0.891 1.00 0.00 N ATOM 309 CA ASP A 22 -1.139 17.455 -0.988 1.00 0.00 C ATOM 310 C ASP A 22 0.158 17.721 -0.228 1.00 0.00 C ATOM 311 O ASP A 22 0.404 18.837 0.228 1.00 0.00 O ATOM 312 CB ASP A 22 -2.256 18.345 -0.441 1.00 0.00 C ATOM 313 CG ASP A 22 -3.250 18.749 -1.511 1.00 0.00 C ATOM 314 OD1 ASP A 22 -2.888 19.574 -2.375 1.00 0.00 O ATOM 315 OD2 ASP A 22 -4.390 18.240 -1.485 1.00 0.00 O ATOM 0 H ASP A 22 -1.752 15.740 0.052 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.979 17.692 -2.040 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.779 17.817 0.356 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.819 19.240 0.002 1.00 0.00 H new ATOM 320 N ASN A 23 0.983 16.688 -0.096 1.00 0.00 N ATOM 321 CA ASN A 23 2.254 16.810 0.610 1.00 0.00 C ATOM 322 C ASN A 23 3.215 15.700 0.196 1.00 0.00 C ATOM 323 O ASN A 23 2.840 14.527 0.143 1.00 0.00 O ATOM 324 CB ASN A 23 2.028 16.766 2.122 1.00 0.00 C ATOM 325 CG ASN A 23 1.323 18.007 2.637 1.00 0.00 C ATOM 326 OD1 ASN A 23 1.883 19.103 2.621 1.00 0.00 O ATOM 327 ND2 ASN A 23 0.090 17.838 3.098 1.00 0.00 N ATOM 0 H ASN A 23 0.795 15.757 -0.468 1.00 0.00 H new ATOM 0 HA ASN A 23 2.698 17.769 0.344 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.437 15.885 2.373 1.00 0.00 H new ATOM 0 HB3 ASN A 23 2.988 16.661 2.627 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.433 18.636 3.459 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.334 16.910 3.092 1.00 0.00 H new ATOM 334 N ASP A 24 4.454 16.076 -0.097 1.00 0.00 N ATOM 335 CA ASP A 24 5.470 15.112 -0.504 1.00 0.00 C ATOM 336 C ASP A 24 5.438 13.877 0.390 1.00 0.00 C ATOM 337 O ASP A 24 5.570 12.750 -0.086 1.00 0.00 O ATOM 338 CB ASP A 24 6.858 15.753 -0.460 1.00 0.00 C ATOM 339 CG ASP A 24 7.864 15.015 -1.322 1.00 0.00 C ATOM 340 OD1 ASP A 24 7.442 14.373 -2.307 1.00 0.00 O ATOM 341 OD2 ASP A 24 9.072 15.081 -1.013 1.00 0.00 O ATOM 0 H ASP A 24 4.780 17.042 -0.060 1.00 0.00 H new ATOM 0 HA ASP A 24 5.253 14.803 -1.526 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.788 16.788 -0.794 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.213 15.774 0.570 1.00 0.00 H new ATOM 346 N ASP A 25 5.262 14.098 1.688 1.00 0.00 N ATOM 347 CA ASP A 25 5.213 13.002 2.650 1.00 0.00 C ATOM 348 C ASP A 25 4.128 11.998 2.275 1.00 0.00 C ATOM 349 O ASP A 25 4.355 10.789 2.295 1.00 0.00 O ATOM 350 CB ASP A 25 4.959 13.544 4.058 1.00 0.00 C ATOM 351 CG ASP A 25 6.217 14.089 4.704 1.00 0.00 C ATOM 352 OD1 ASP A 25 7.000 14.765 4.004 1.00 0.00 O ATOM 353 OD2 ASP A 25 6.420 13.841 5.912 1.00 0.00 O ATOM 0 H ASP A 25 5.151 15.025 2.099 1.00 0.00 H new ATOM 0 HA ASP A 25 6.176 12.492 2.633 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.208 14.332 4.011 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.549 12.750 4.681 1.00 0.00 H new ATOM 358 N GLU A 26 2.948 12.509 1.935 1.00 0.00 N ATOM 359 CA GLU A 26 1.828 11.655 1.556 1.00 0.00 C ATOM 360 C GLU A 26 2.004 11.124 0.137 1.00 0.00 C ATOM 361 O GLU A 26 2.415 11.855 -0.765 1.00 0.00 O ATOM 362 CB GLU A 26 0.512 12.427 1.665 1.00 0.00 C ATOM 363 CG GLU A 26 -0.062 12.458 3.072 1.00 0.00 C ATOM 364 CD GLU A 26 -0.994 11.294 3.348 1.00 0.00 C ATOM 365 OE1 GLU A 26 -0.710 10.178 2.865 1.00 0.00 O ATOM 366 OE2 GLU A 26 -2.007 11.500 4.048 1.00 0.00 O ATOM 0 H GLU A 26 2.743 13.508 1.914 1.00 0.00 H new ATOM 0 HA GLU A 26 1.802 10.807 2.241 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.672 13.450 1.324 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.219 11.978 0.993 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.755 12.444 3.794 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.602 13.393 3.220 1.00 0.00 H new ATOM 373 N LEU A 27 1.690 9.848 -0.054 1.00 0.00 N ATOM 374 CA LEU A 27 1.813 9.216 -1.364 1.00 0.00 C ATOM 375 C LEU A 27 0.593 9.516 -2.229 1.00 0.00 C ATOM 376 O LEU A 27 -0.547 9.330 -1.801 1.00 0.00 O ATOM 377 CB LEU A 27 1.983 7.703 -1.208 1.00 0.00 C ATOM 378 CG LEU A 27 2.151 6.911 -2.505 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.497 7.212 -3.145 1.00 0.00 C ATOM 380 CD2 LEU A 27 2.005 5.419 -2.241 1.00 0.00 C ATOM 0 H LEU A 27 1.348 9.230 0.682 1.00 0.00 H new ATOM 0 HA LEU A 27 2.695 9.625 -1.857 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.853 7.518 -0.577 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.115 7.313 -0.677 1.00 0.00 H new ATOM 0 HG LEU A 27 1.367 7.216 -3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.598 6.639 -4.067 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.563 8.276 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.297 6.937 -2.457 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.127 4.871 -3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.767 5.099 -1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.016 5.217 -1.829 1.00 0.00 H new ATOM 392 N THR A 28 0.840 9.979 -3.450 1.00 0.00 N ATOM 393 CA THR A 28 -0.237 10.303 -4.377 1.00 0.00 C ATOM 394 C THR A 28 -0.610 9.096 -5.231 1.00 0.00 C ATOM 395 O THR A 28 0.235 8.530 -5.924 1.00 0.00 O ATOM 396 CB THR A 28 0.150 11.472 -5.302 1.00 0.00 C ATOM 397 OG1 THR A 28 0.704 12.545 -4.531 1.00 0.00 O ATOM 398 CG2 THR A 28 -1.059 11.971 -6.079 1.00 0.00 C ATOM 0 H THR A 28 1.777 10.138 -3.820 1.00 0.00 H new ATOM 0 HA THR A 28 -1.096 10.596 -3.773 1.00 0.00 H new ATOM 0 HB THR A 28 0.895 11.113 -6.012 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.949 13.283 -5.127 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.761 12.797 -6.725 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.460 11.161 -6.687 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.823 12.314 -5.382 1.00 0.00 H new ATOM 406 N PHE A 29 -1.880 8.709 -5.176 1.00 0.00 N ATOM 407 CA PHE A 29 -2.364 7.567 -5.945 1.00 0.00 C ATOM 408 C PHE A 29 -3.797 7.800 -6.419 1.00 0.00 C ATOM 409 O PHE A 29 -4.377 8.859 -6.178 1.00 0.00 O ATOM 410 CB PHE A 29 -2.295 6.291 -5.104 1.00 0.00 C ATOM 411 CG PHE A 29 -3.002 6.404 -3.784 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.379 6.271 -3.708 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.291 6.641 -2.620 1.00 0.00 C ATOM 414 CE1 PHE A 29 -5.033 6.375 -2.496 1.00 0.00 C ATOM 415 CE2 PHE A 29 -2.939 6.745 -1.404 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.312 6.611 -1.342 1.00 0.00 C ATOM 0 H PHE A 29 -2.592 9.168 -4.608 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.723 7.452 -6.819 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.730 5.468 -5.671 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.250 6.038 -4.927 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.948 6.084 -4.607 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.217 6.746 -2.663 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.107 6.272 -2.451 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.373 6.931 -0.503 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.821 6.691 -0.393 1.00 0.00 H new ATOM 426 N ILE A 30 -4.358 6.803 -7.094 1.00 0.00 N ATOM 427 CA ILE A 30 -5.721 6.898 -7.600 1.00 0.00 C ATOM 428 C ILE A 30 -6.423 5.545 -7.548 1.00 0.00 C ATOM 429 O ILE A 30 -5.776 4.499 -7.554 1.00 0.00 O ATOM 430 CB ILE A 30 -5.749 7.421 -9.050 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.969 6.479 -9.969 1.00 0.00 C ATOM 432 CG2 ILE A 30 -5.176 8.829 -9.115 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.477 6.469 -11.394 1.00 0.00 C ATOM 0 H ILE A 30 -3.890 5.921 -7.303 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.247 7.603 -6.957 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.784 7.455 -9.390 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.919 6.770 -9.968 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -5.019 5.467 -9.567 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.202 9.185 -10.145 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.769 9.493 -8.486 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.145 8.819 -8.761 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.878 5.780 -11.989 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.519 6.148 -11.407 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.401 7.472 -11.814 1.00 0.00 H new ATOM 445 N GLU A 31 -7.752 5.575 -7.497 1.00 0.00 N ATOM 446 CA GLU A 31 -8.541 4.349 -7.444 1.00 0.00 C ATOM 447 C GLU A 31 -8.111 3.378 -8.540 1.00 0.00 C ATOM 448 O GLU A 31 -8.117 3.716 -9.722 1.00 0.00 O ATOM 449 CB GLU A 31 -10.030 4.670 -7.587 1.00 0.00 C ATOM 450 CG GLU A 31 -10.921 3.440 -7.575 1.00 0.00 C ATOM 451 CD GLU A 31 -12.215 3.648 -8.338 1.00 0.00 C ATOM 452 OE1 GLU A 31 -13.161 4.220 -7.755 1.00 0.00 O ATOM 453 OE2 GLU A 31 -12.283 3.242 -9.517 1.00 0.00 O ATOM 0 H GLU A 31 -8.304 6.433 -7.491 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.369 3.877 -6.477 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.330 5.333 -6.776 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.188 5.214 -8.518 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.379 2.600 -8.009 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.151 3.173 -6.544 1.00 0.00 H new ATOM 460 N GLY A 32 -7.737 2.168 -8.135 1.00 0.00 N ATOM 461 CA GLY A 32 -7.308 1.164 -9.093 1.00 0.00 C ATOM 462 C GLY A 32 -5.800 1.027 -9.152 1.00 0.00 C ATOM 463 O GLY A 32 -5.236 0.762 -10.213 1.00 0.00 O ATOM 0 H GLY A 32 -7.723 1.865 -7.161 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.747 0.202 -8.828 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.685 1.425 -10.082 1.00 0.00 H new ATOM 467 N GLU A 33 -5.145 1.210 -8.009 1.00 0.00 N ATOM 468 CA GLU A 33 -3.693 1.107 -7.937 1.00 0.00 C ATOM 469 C GLU A 33 -3.271 0.108 -6.863 1.00 0.00 C ATOM 470 O GLU A 33 -4.079 -0.307 -6.033 1.00 0.00 O ATOM 471 CB GLU A 33 -3.076 2.476 -7.646 1.00 0.00 C ATOM 472 CG GLU A 33 -3.107 3.423 -8.834 1.00 0.00 C ATOM 473 CD GLU A 33 -2.015 3.129 -9.844 1.00 0.00 C ATOM 474 OE1 GLU A 33 -1.715 1.938 -10.064 1.00 0.00 O ATOM 475 OE2 GLU A 33 -1.459 4.093 -10.413 1.00 0.00 O ATOM 0 H GLU A 33 -5.597 1.430 -7.122 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.331 0.751 -8.902 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.608 2.935 -6.812 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.042 2.339 -7.328 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.078 3.353 -9.324 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.002 4.448 -8.479 1.00 0.00 H new ATOM 482 N VAL A 34 -1.997 -0.275 -6.887 1.00 0.00 N ATOM 483 CA VAL A 34 -1.467 -1.224 -5.916 1.00 0.00 C ATOM 484 C VAL A 34 -0.311 -0.617 -5.129 1.00 0.00 C ATOM 485 O VAL A 34 0.499 0.132 -5.675 1.00 0.00 O ATOM 486 CB VAL A 34 -0.984 -2.516 -6.602 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.467 -3.507 -5.570 1.00 0.00 C ATOM 488 CG2 VAL A 34 -2.103 -3.130 -7.429 1.00 0.00 C ATOM 0 H VAL A 34 -1.314 0.058 -7.568 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.281 -1.466 -5.232 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.163 -2.265 -7.273 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.130 -4.414 -6.073 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.366 -3.063 -5.025 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.266 -3.755 -4.872 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.744 -4.042 -7.907 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.946 -3.368 -6.781 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.421 -2.421 -8.193 1.00 0.00 H new ATOM 498 N ILE A 35 -0.242 -0.946 -3.843 1.00 0.00 N ATOM 499 CA ILE A 35 0.815 -0.434 -2.980 1.00 0.00 C ATOM 500 C ILE A 35 1.395 -1.540 -2.105 1.00 0.00 C ATOM 501 O ILE A 35 0.656 -2.291 -1.468 1.00 0.00 O ATOM 502 CB ILE A 35 0.305 0.706 -2.078 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.245 1.852 -2.930 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.419 1.200 -1.169 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.027 2.874 -2.134 1.00 0.00 C ATOM 0 H ILE A 35 -0.905 -1.565 -3.376 1.00 0.00 H new ATOM 0 HA ILE A 35 1.595 -0.045 -3.635 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.503 0.323 -1.454 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.584 2.351 -3.432 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.888 1.440 -3.708 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.043 2.005 -0.538 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.767 0.380 -0.542 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.246 1.570 -1.775 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.387 3.657 -2.801 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.876 2.388 -1.653 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.382 3.314 -1.373 1.00 0.00 H new ATOM 517 N ILE A 36 2.720 -1.632 -2.079 1.00 0.00 N ATOM 518 CA ILE A 36 3.398 -2.645 -1.279 1.00 0.00 C ATOM 519 C ILE A 36 3.630 -2.155 0.146 1.00 0.00 C ATOM 520 O ILE A 36 4.556 -1.385 0.407 1.00 0.00 O ATOM 521 CB ILE A 36 4.751 -3.040 -1.900 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.542 -3.625 -3.299 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.473 -4.037 -1.006 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.435 -4.653 -3.366 1.00 0.00 C ATOM 0 H ILE A 36 3.345 -1.018 -2.602 1.00 0.00 H new ATOM 0 HA ILE A 36 2.747 -3.519 -1.259 1.00 0.00 H new ATOM 0 HB ILE A 36 5.369 -2.147 -1.988 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.317 -2.815 -3.993 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.472 -4.083 -3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.427 -4.307 -1.458 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.649 -3.588 -0.028 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.861 -4.931 -0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.344 -5.024 -4.387 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.668 -5.482 -2.698 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.494 -4.195 -3.061 1.00 0.00 H new ATOM 536 N VAL A 37 2.785 -2.607 1.068 1.00 0.00 N ATOM 537 CA VAL A 37 2.899 -2.217 2.468 1.00 0.00 C ATOM 538 C VAL A 37 4.165 -2.789 3.095 1.00 0.00 C ATOM 539 O VAL A 37 4.266 -3.993 3.331 1.00 0.00 O ATOM 540 CB VAL A 37 1.679 -2.686 3.281 1.00 0.00 C ATOM 541 CG1 VAL A 37 1.792 -2.225 4.728 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.391 -2.178 2.651 1.00 0.00 C ATOM 0 H VAL A 37 2.014 -3.244 0.870 1.00 0.00 H new ATOM 0 HA VAL A 37 2.945 -1.128 2.492 1.00 0.00 H new ATOM 0 HB VAL A 37 1.656 -3.776 3.272 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.921 -2.566 5.287 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.695 -2.642 5.173 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.841 -1.137 4.760 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.461 -2.519 3.239 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.403 -1.088 2.627 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.307 -2.562 1.634 1.00 0.00 H new ATOM 552 N THR A 38 5.131 -1.917 3.366 1.00 0.00 N ATOM 553 CA THR A 38 6.392 -2.334 3.967 1.00 0.00 C ATOM 554 C THR A 38 6.528 -1.798 5.388 1.00 0.00 C ATOM 555 O THR A 38 7.016 -2.492 6.279 1.00 0.00 O ATOM 556 CB THR A 38 7.596 -1.857 3.133 1.00 0.00 C ATOM 557 OG1 THR A 38 7.577 -0.430 3.016 1.00 0.00 O ATOM 558 CG2 THR A 38 7.577 -2.484 1.748 1.00 0.00 C ATOM 0 H THR A 38 5.064 -0.917 3.179 1.00 0.00 H new ATOM 0 HA THR A 38 6.385 -3.424 3.992 1.00 0.00 H new ATOM 0 HB THR A 38 8.508 -2.167 3.643 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.347 -0.135 2.486 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.437 -2.132 1.178 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.621 -3.569 1.839 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.659 -2.201 1.233 1.00 0.00 H new ATOM 566 N GLY A 39 6.093 -0.559 5.593 1.00 0.00 N ATOM 567 CA GLY A 39 6.174 0.048 6.908 1.00 0.00 C ATOM 568 C GLY A 39 4.826 0.519 7.414 1.00 0.00 C ATOM 569 O GLY A 39 4.401 1.636 7.120 1.00 0.00 O ATOM 0 H GLY A 39 5.686 0.036 4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.591 -0.672 7.612 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.861 0.894 6.873 1.00 0.00 H new ATOM 573 N GLU A 40 4.149 -0.335 8.177 1.00 0.00 N ATOM 574 CA GLU A 40 2.840 0.000 8.723 1.00 0.00 C ATOM 575 C GLU A 40 2.973 0.929 9.926 1.00 0.00 C ATOM 576 O GLU A 40 3.107 0.474 11.061 1.00 0.00 O ATOM 577 CB GLU A 40 2.090 -1.271 9.125 1.00 0.00 C ATOM 578 CG GLU A 40 1.797 -2.201 7.960 1.00 0.00 C ATOM 579 CD GLU A 40 2.942 -3.152 7.671 1.00 0.00 C ATOM 580 OE1 GLU A 40 3.892 -2.741 6.971 1.00 0.00 O ATOM 581 OE2 GLU A 40 2.888 -4.306 8.143 1.00 0.00 O ATOM 0 H GLU A 40 4.486 -1.264 8.430 1.00 0.00 H new ATOM 0 HA GLU A 40 2.273 0.517 7.949 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.677 -1.809 9.869 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.150 -0.992 9.601 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.897 -2.777 8.177 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.589 -1.608 7.070 1.00 0.00 H new ATOM 588 N GLU A 41 2.936 2.233 9.667 1.00 0.00 N ATOM 589 CA GLU A 41 3.055 3.225 10.729 1.00 0.00 C ATOM 590 C GLU A 41 2.040 2.959 11.838 1.00 0.00 C ATOM 591 O GLU A 41 2.392 2.902 13.016 1.00 0.00 O ATOM 592 CB GLU A 41 2.853 4.634 10.166 1.00 0.00 C ATOM 593 CG GLU A 41 4.135 5.276 9.663 1.00 0.00 C ATOM 594 CD GLU A 41 4.896 5.995 10.760 1.00 0.00 C ATOM 595 OE1 GLU A 41 4.345 6.959 11.331 1.00 0.00 O ATOM 596 OE2 GLU A 41 6.043 5.593 11.049 1.00 0.00 O ATOM 0 H GLU A 41 2.825 2.626 8.732 1.00 0.00 H new ATOM 0 HA GLU A 41 4.057 3.150 11.151 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.133 4.590 9.349 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.419 5.267 10.940 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.774 4.509 9.225 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.896 5.983 8.868 1.00 0.00 H new ATOM 603 N ASP A 42 0.779 2.798 11.451 1.00 0.00 N ATOM 604 CA ASP A 42 -0.288 2.538 12.410 1.00 0.00 C ATOM 605 C ASP A 42 -1.347 1.621 11.809 1.00 0.00 C ATOM 606 O ASP A 42 -1.234 1.195 10.660 1.00 0.00 O ATOM 607 CB ASP A 42 -0.930 3.852 12.860 1.00 0.00 C ATOM 608 CG ASP A 42 0.097 4.928 13.150 1.00 0.00 C ATOM 609 OD1 ASP A 42 0.706 4.892 14.240 1.00 0.00 O ATOM 610 OD2 ASP A 42 0.295 5.807 12.285 1.00 0.00 O ATOM 0 H ASP A 42 0.471 2.843 10.480 1.00 0.00 H new ATOM 0 HA ASP A 42 0.149 2.040 13.276 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.612 4.204 12.086 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.528 3.674 13.754 1.00 0.00 H new ATOM 615 N GLN A 43 -2.377 1.319 12.595 1.00 0.00 N ATOM 616 CA GLN A 43 -3.456 0.449 12.140 1.00 0.00 C ATOM 617 C GLN A 43 -4.404 1.199 11.210 1.00 0.00 C ATOM 618 O GLN A 43 -5.335 0.616 10.656 1.00 0.00 O ATOM 619 CB GLN A 43 -4.230 -0.107 13.336 1.00 0.00 C ATOM 620 CG GLN A 43 -5.105 -1.300 12.993 1.00 0.00 C ATOM 621 CD GLN A 43 -4.320 -2.594 12.907 1.00 0.00 C ATOM 622 OE1 GLN A 43 -3.949 -3.038 11.820 1.00 0.00 O ATOM 623 NE2 GLN A 43 -4.062 -3.209 14.056 1.00 0.00 N ATOM 0 H GLN A 43 -2.487 1.664 13.549 1.00 0.00 H new ATOM 0 HA GLN A 43 -3.013 -0.379 11.587 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.523 -0.397 14.113 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.855 0.683 13.753 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -5.885 -1.402 13.747 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.604 -1.118 12.041 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -4.388 -2.806 14.935 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.538 -4.084 14.060 1.00 0.00 H new ATOM 632 N GLU A 44 -4.158 2.496 11.042 1.00 0.00 N ATOM 633 CA GLU A 44 -4.991 3.324 10.180 1.00 0.00 C ATOM 634 C GLU A 44 -4.164 3.946 9.059 1.00 0.00 C ATOM 635 O GLU A 44 -4.708 4.432 8.067 1.00 0.00 O ATOM 636 CB GLU A 44 -5.673 4.424 10.996 1.00 0.00 C ATOM 637 CG GLU A 44 -6.730 3.904 11.955 1.00 0.00 C ATOM 638 CD GLU A 44 -8.012 3.504 11.251 1.00 0.00 C ATOM 639 OE1 GLU A 44 -7.947 3.140 10.060 1.00 0.00 O ATOM 640 OE2 GLU A 44 -9.082 3.556 11.894 1.00 0.00 O ATOM 0 H GLU A 44 -3.389 2.994 11.491 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.754 2.686 9.734 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.916 4.967 11.562 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.134 5.138 10.314 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.333 3.044 12.495 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.952 4.672 12.696 1.00 0.00 H new ATOM 647 N TRP A 45 -2.846 3.928 9.224 1.00 0.00 N ATOM 648 CA TRP A 45 -1.943 4.491 8.227 1.00 0.00 C ATOM 649 C TRP A 45 -0.796 3.531 7.927 1.00 0.00 C ATOM 650 O TRP A 45 -0.078 3.107 8.834 1.00 0.00 O ATOM 651 CB TRP A 45 -1.390 5.832 8.710 1.00 0.00 C ATOM 652 CG TRP A 45 -2.445 6.883 8.880 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.246 7.071 9.970 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.813 7.890 7.931 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.091 8.132 9.755 1.00 0.00 N ATOM 656 CE2 TRP A 45 -3.844 8.653 8.513 1.00 0.00 C ATOM 657 CE3 TRP A 45 -2.371 8.222 6.648 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.440 9.725 7.853 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.962 9.286 5.994 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.986 10.028 6.597 1.00 0.00 C ATOM 0 H TRP A 45 -2.379 3.530 10.039 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.508 4.649 7.309 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.878 5.684 9.661 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.645 6.187 7.998 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.219 6.473 10.869 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -4.789 8.476 10.414 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.581 7.657 6.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -5.231 10.297 8.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -2.629 9.550 5.001 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.426 10.856 6.061 1.00 0.00 H new ATOM 671 N TRP A 46 -0.630 3.193 6.654 1.00 0.00 N ATOM 672 CA TRP A 46 0.431 2.284 6.238 1.00 0.00 C ATOM 673 C TRP A 46 1.362 2.956 5.234 1.00 0.00 C ATOM 674 O TRP A 46 1.021 3.985 4.651 1.00 0.00 O ATOM 675 CB TRP A 46 -0.167 1.016 5.626 1.00 0.00 C ATOM 676 CG TRP A 46 -0.793 0.107 6.640 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.651 0.169 7.996 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.658 -1.003 6.377 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.376 -0.834 8.593 1.00 0.00 N ATOM 680 CE2 TRP A 46 -2.003 -1.567 7.621 1.00 0.00 C ATOM 681 CE3 TRP A 46 -2.177 -1.575 5.212 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -2.841 -2.673 7.730 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -3.008 -2.674 5.322 1.00 0.00 C ATOM 684 CH2 TRP A 46 -3.335 -3.213 6.573 1.00 0.00 C ATOM 0 H TRP A 46 -1.216 3.534 5.892 1.00 0.00 H new ATOM 0 HA TRP A 46 1.011 2.015 7.121 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.918 1.297 4.887 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.615 0.473 5.095 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -0.056 0.900 8.523 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.437 -1.005 9.597 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.933 -1.165 4.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -3.093 -3.091 8.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -3.412 -3.125 4.428 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -3.989 -4.071 6.626 1.00 0.00 H new ATOM 695 N ILE A 47 2.538 2.369 5.039 1.00 0.00 N ATOM 696 CA ILE A 47 3.517 2.912 4.105 1.00 0.00 C ATOM 697 C ILE A 47 3.912 1.876 3.060 1.00 0.00 C ATOM 698 O ILE A 47 4.192 0.723 3.388 1.00 0.00 O ATOM 699 CB ILE A 47 4.783 3.397 4.835 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.404 4.238 6.057 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.667 4.196 3.889 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.573 4.543 6.967 1.00 0.00 C ATOM 0 H ILE A 47 2.836 1.518 5.515 1.00 0.00 H new ATOM 0 HA ILE A 47 3.045 3.761 3.611 1.00 0.00 H new ATOM 0 HB ILE A 47 5.343 2.526 5.176 1.00 0.00 H new ATOM 0 HG12 ILE A 47 3.962 5.176 5.720 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.638 3.712 6.627 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.558 4.532 4.420 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.961 3.568 3.048 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.116 5.062 3.520 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.231 5.142 7.811 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.002 3.610 7.334 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.331 5.097 6.413 1.00 0.00 H new ATOM 714 N GLY A 48 3.934 2.294 1.798 1.00 0.00 N ATOM 715 CA GLY A 48 4.298 1.390 0.722 1.00 0.00 C ATOM 716 C GLY A 48 4.596 2.120 -0.572 1.00 0.00 C ATOM 717 O GLY A 48 4.103 3.225 -0.798 1.00 0.00 O ATOM 0 H GLY A 48 3.706 3.243 1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.172 0.811 1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.487 0.681 0.557 1.00 0.00 H new ATOM 721 N HIS A 49 5.407 1.502 -1.425 1.00 0.00 N ATOM 722 CA HIS A 49 5.771 2.100 -2.704 1.00 0.00 C ATOM 723 C HIS A 49 4.994 1.455 -3.847 1.00 0.00 C ATOM 724 O HIS A 49 4.768 0.244 -3.851 1.00 0.00 O ATOM 725 CB HIS A 49 7.274 1.957 -2.949 1.00 0.00 C ATOM 726 CG HIS A 49 7.766 0.547 -2.835 1.00 0.00 C ATOM 727 ND1 HIS A 49 7.238 -0.497 -3.565 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.748 0.010 -2.073 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.870 -1.614 -3.255 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.793 -1.334 -2.352 1.00 0.00 N ATOM 0 H HIS A 49 5.824 0.587 -1.253 1.00 0.00 H new ATOM 0 HA HIS A 49 5.515 3.159 -2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.510 2.337 -3.943 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.812 2.580 -2.234 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.477 -0.418 -4.240 1.00 0.00 H new ATOM 0 HD2 HIS A 49 9.379 0.540 -1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.667 -2.591 -3.669 1.00 0.00 H new ATOM 739 N ILE A 50 4.586 2.271 -4.814 1.00 0.00 N ATOM 740 CA ILE A 50 3.834 1.779 -5.961 1.00 0.00 C ATOM 741 C ILE A 50 4.605 0.687 -6.696 1.00 0.00 C ATOM 742 O ILE A 50 5.686 0.930 -7.231 1.00 0.00 O ATOM 743 CB ILE A 50 3.507 2.914 -6.948 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.717 4.020 -6.245 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.728 2.374 -8.139 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.293 3.628 -5.918 1.00 0.00 C ATOM 0 H ILE A 50 4.764 3.275 -4.825 1.00 0.00 H new ATOM 0 HA ILE A 50 2.903 1.365 -5.574 1.00 0.00 H new ATOM 0 HB ILE A 50 4.443 3.338 -7.313 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.231 4.294 -5.324 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.705 4.907 -6.879 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.505 3.189 -8.827 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.324 1.619 -8.652 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.797 1.927 -7.792 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.792 4.459 -5.421 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.763 3.382 -6.838 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.297 2.760 -5.259 1.00 0.00 H new ATOM 758 N GLU A 51 4.038 -0.515 -6.720 1.00 0.00 N ATOM 759 CA GLU A 51 4.672 -1.644 -7.391 1.00 0.00 C ATOM 760 C GLU A 51 5.432 -1.183 -8.632 1.00 0.00 C ATOM 761 O GLU A 51 6.657 -1.275 -8.692 1.00 0.00 O ATOM 762 CB GLU A 51 3.625 -2.689 -7.780 1.00 0.00 C ATOM 763 CG GLU A 51 4.214 -4.052 -8.103 1.00 0.00 C ATOM 764 CD GLU A 51 5.060 -4.038 -9.361 1.00 0.00 C ATOM 765 OE1 GLU A 51 4.517 -3.709 -10.436 1.00 0.00 O ATOM 766 OE2 GLU A 51 6.264 -4.357 -9.270 1.00 0.00 O ATOM 0 H GLU A 51 3.142 -0.732 -6.283 1.00 0.00 H new ATOM 0 HA GLU A 51 5.382 -2.093 -6.697 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.910 -2.796 -6.964 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.069 -2.329 -8.646 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.823 -4.389 -7.264 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.406 -4.774 -8.221 1.00 0.00 H new ATOM 773 N GLY A 52 4.694 -0.687 -9.620 1.00 0.00 N ATOM 774 CA GLY A 52 5.314 -0.219 -10.846 1.00 0.00 C ATOM 775 C GLY A 52 6.287 0.919 -10.607 1.00 0.00 C ATOM 776 O GLY A 52 7.262 1.073 -11.341 1.00 0.00 O ATOM 0 H GLY A 52 3.678 -0.601 -9.594 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.838 -1.047 -11.323 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.539 0.109 -11.539 1.00 0.00 H new ATOM 780 N GLN A 53 6.019 1.716 -9.578 1.00 0.00 N ATOM 781 CA GLN A 53 6.877 2.848 -9.246 1.00 0.00 C ATOM 782 C GLN A 53 7.405 2.730 -7.820 1.00 0.00 C ATOM 783 O GLN A 53 6.756 3.139 -6.857 1.00 0.00 O ATOM 784 CB GLN A 53 6.113 4.162 -9.414 1.00 0.00 C ATOM 785 CG GLN A 53 6.189 4.736 -10.820 1.00 0.00 C ATOM 786 CD GLN A 53 5.778 3.735 -11.881 1.00 0.00 C ATOM 787 OE1 GLN A 53 6.616 3.212 -12.616 1.00 0.00 O ATOM 788 NE2 GLN A 53 4.481 3.461 -11.967 1.00 0.00 N ATOM 0 H GLN A 53 5.216 1.599 -8.960 1.00 0.00 H new ATOM 0 HA GLN A 53 7.726 2.841 -9.930 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.067 4.000 -9.153 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.508 4.894 -8.710 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.546 5.614 -10.885 1.00 0.00 H new ATOM 0 HG3 GLN A 53 7.207 5.071 -11.017 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.821 3.917 -11.338 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.146 2.794 -12.662 1.00 0.00 H new ATOM 797 N PRO A 54 8.610 2.160 -7.679 1.00 0.00 N ATOM 798 CA PRO A 54 9.252 1.976 -6.373 1.00 0.00 C ATOM 799 C PRO A 54 9.697 3.297 -5.756 1.00 0.00 C ATOM 800 O PRO A 54 9.552 3.509 -4.553 1.00 0.00 O ATOM 801 CB PRO A 54 10.465 1.100 -6.695 1.00 0.00 C ATOM 802 CG PRO A 54 10.766 1.380 -8.128 1.00 0.00 C ATOM 803 CD PRO A 54 9.440 1.650 -8.783 1.00 0.00 C ATOM 0 HA PRO A 54 8.573 1.536 -5.643 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.313 1.348 -6.057 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.244 0.044 -6.536 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.432 2.237 -8.227 1.00 0.00 H new ATOM 0 HG3 PRO A 54 11.267 0.532 -8.595 1.00 0.00 H new ATOM 0 HD2 PRO A 54 9.531 2.380 -9.587 1.00 0.00 H new ATOM 0 HD3 PRO A 54 9.016 0.746 -9.219 1.00 0.00 H new ATOM 811 N GLU A 55 10.238 4.182 -6.587 1.00 0.00 N ATOM 812 CA GLU A 55 10.704 5.482 -6.120 1.00 0.00 C ATOM 813 C GLU A 55 9.633 6.176 -5.284 1.00 0.00 C ATOM 814 O GLU A 55 9.932 6.793 -4.262 1.00 0.00 O ATOM 815 CB GLU A 55 11.092 6.366 -7.308 1.00 0.00 C ATOM 816 CG GLU A 55 9.981 6.533 -8.331 1.00 0.00 C ATOM 817 CD GLU A 55 10.366 7.466 -9.462 1.00 0.00 C ATOM 818 OE1 GLU A 55 10.139 8.687 -9.329 1.00 0.00 O ATOM 819 OE2 GLU A 55 10.894 6.974 -10.482 1.00 0.00 O ATOM 0 H GLU A 55 10.364 4.022 -7.586 1.00 0.00 H new ATOM 0 HA GLU A 55 11.581 5.321 -5.494 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.385 7.349 -6.938 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.965 5.937 -7.799 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.721 5.558 -8.742 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.090 6.918 -7.835 1.00 0.00 H new ATOM 826 N ARG A 56 8.384 6.071 -5.727 1.00 0.00 N ATOM 827 CA ARG A 56 7.269 6.689 -5.021 1.00 0.00 C ATOM 828 C ARG A 56 6.926 5.910 -3.756 1.00 0.00 C ATOM 829 O ARG A 56 6.337 4.830 -3.819 1.00 0.00 O ATOM 830 CB ARG A 56 6.042 6.767 -5.933 1.00 0.00 C ATOM 831 CG ARG A 56 6.303 7.488 -7.245 1.00 0.00 C ATOM 832 CD ARG A 56 5.034 7.615 -8.073 1.00 0.00 C ATOM 833 NE ARG A 56 3.992 8.358 -7.369 1.00 0.00 N ATOM 834 CZ ARG A 56 2.963 8.936 -7.977 1.00 0.00 C ATOM 835 NH1 ARG A 56 2.838 8.858 -9.294 1.00 0.00 N ATOM 836 NH2 ARG A 56 2.056 9.594 -7.267 1.00 0.00 N ATOM 0 H ARG A 56 8.120 5.564 -6.571 1.00 0.00 H new ATOM 0 HA ARG A 56 7.567 7.698 -4.735 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.694 5.756 -6.147 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.237 7.276 -5.402 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.707 8.480 -7.042 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.058 6.947 -7.815 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.264 8.116 -9.013 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.664 6.621 -8.323 1.00 0.00 H new ATOM 0 HE ARG A 56 4.059 8.437 -6.354 1.00 0.00 H new ATOM 0 HH11 ARG A 56 3.533 8.353 -9.843 1.00 0.00 H new ATOM 0 HH12 ARG A 56 2.046 9.303 -9.758 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.149 9.656 -6.253 1.00 0.00 H new ATOM 0 HH22 ARG A 56 1.266 10.038 -7.735 1.00 0.00 H new ATOM 850 N LYS A 57 7.301 6.462 -2.607 1.00 0.00 N ATOM 851 CA LYS A 57 7.034 5.820 -1.326 1.00 0.00 C ATOM 852 C LYS A 57 6.570 6.841 -0.292 1.00 0.00 C ATOM 853 O LYS A 57 7.322 7.735 0.092 1.00 0.00 O ATOM 854 CB LYS A 57 8.287 5.101 -0.821 1.00 0.00 C ATOM 855 CG LYS A 57 9.417 6.042 -0.440 1.00 0.00 C ATOM 856 CD LYS A 57 10.766 5.346 -0.501 1.00 0.00 C ATOM 857 CE LYS A 57 11.233 5.160 -1.936 1.00 0.00 C ATOM 858 NZ LYS A 57 12.131 3.980 -2.078 1.00 0.00 N ATOM 0 H LYS A 57 7.791 7.354 -2.537 1.00 0.00 H new ATOM 0 HA LYS A 57 6.238 5.090 -1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.023 4.494 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.640 4.418 -1.593 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.419 6.901 -1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.249 6.425 0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 57 11.503 5.930 0.050 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.698 4.375 -0.011 1.00 0.00 H new ATOM 0 HE2 LYS A 57 10.367 5.038 -2.587 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.757 6.057 -2.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.428 3.887 -3.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 12.970 4.108 -1.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.623 3.120 -1.787 1.00 0.00 H new ATOM 872 N GLY A 58 5.326 6.701 0.156 1.00 0.00 N ATOM 873 CA GLY A 58 4.784 7.617 1.142 1.00 0.00 C ATOM 874 C GLY A 58 3.646 7.007 1.938 1.00 0.00 C ATOM 875 O GLY A 58 3.051 6.015 1.520 1.00 0.00 O ATOM 0 H GLY A 58 4.684 5.969 -0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.577 7.922 1.824 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.430 8.518 0.641 1.00 0.00 H new ATOM 879 N VAL A 59 3.346 7.601 3.088 1.00 0.00 N ATOM 880 CA VAL A 59 2.272 7.110 3.943 1.00 0.00 C ATOM 881 C VAL A 59 0.909 7.347 3.306 1.00 0.00 C ATOM 882 O VAL A 59 0.729 8.287 2.530 1.00 0.00 O ATOM 883 CB VAL A 59 2.304 7.787 5.327 1.00 0.00 C ATOM 884 CG1 VAL A 59 2.025 9.277 5.200 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.305 7.127 6.266 1.00 0.00 C ATOM 0 H VAL A 59 3.831 8.422 3.449 1.00 0.00 H new ATOM 0 HA VAL A 59 2.430 6.039 4.066 1.00 0.00 H new ATOM 0 HB VAL A 59 3.301 7.664 5.749 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.052 9.738 6.188 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.782 9.736 4.565 1.00 0.00 H new ATOM 0 HG13 VAL A 59 1.041 9.426 4.757 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.341 7.618 7.239 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.301 7.217 5.851 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.556 6.073 6.382 1.00 0.00 H new ATOM 895 N PHE A 60 -0.051 6.490 3.637 1.00 0.00 N ATOM 896 CA PHE A 60 -1.400 6.605 3.096 1.00 0.00 C ATOM 897 C PHE A 60 -2.422 5.988 4.048 1.00 0.00 C ATOM 898 O PHE A 60 -2.130 5.049 4.788 1.00 0.00 O ATOM 899 CB PHE A 60 -1.484 5.925 1.728 1.00 0.00 C ATOM 900 CG PHE A 60 -1.067 4.482 1.750 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.271 4.135 1.845 1.00 0.00 C ATOM 902 CD2 PHE A 60 -2.014 3.472 1.675 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.656 2.808 1.864 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.634 2.144 1.695 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.296 1.811 1.790 1.00 0.00 C ATOM 0 H PHE A 60 0.081 5.708 4.278 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.630 7.664 2.981 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.507 5.994 1.359 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.854 6.466 1.023 1.00 0.00 H new ATOM 0 HD1 PHE A 60 1.021 4.910 1.905 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -3.061 3.726 1.600 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.702 2.551 1.937 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.382 1.367 1.636 1.00 0.00 H new ATOM 0 HZ PHE A 60 0.004 0.774 1.806 1.00 0.00 H new ATOM 915 N PRO A 61 -3.650 6.527 4.026 1.00 0.00 N ATOM 916 CA PRO A 61 -4.740 6.046 4.880 1.00 0.00 C ATOM 917 C PRO A 61 -5.234 4.664 4.466 1.00 0.00 C ATOM 918 O PRO A 61 -5.598 4.444 3.310 1.00 0.00 O ATOM 919 CB PRO A 61 -5.840 7.091 4.673 1.00 0.00 C ATOM 920 CG PRO A 61 -5.563 7.671 3.330 1.00 0.00 C ATOM 921 CD PRO A 61 -4.068 7.648 3.168 1.00 0.00 C ATOM 0 HA PRO A 61 -4.427 5.937 5.918 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.830 6.637 4.711 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.810 7.856 5.449 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.049 7.090 2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.948 8.688 3.258 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.779 7.489 2.129 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.615 8.587 3.485 1.00 0.00 H new ATOM 929 N VAL A 62 -5.244 3.735 5.415 1.00 0.00 N ATOM 930 CA VAL A 62 -5.695 2.374 5.150 1.00 0.00 C ATOM 931 C VAL A 62 -7.175 2.347 4.786 1.00 0.00 C ATOM 932 O VAL A 62 -7.609 1.534 3.970 1.00 0.00 O ATOM 933 CB VAL A 62 -5.459 1.457 6.364 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.937 0.044 6.068 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.989 1.460 6.757 1.00 0.00 C ATOM 0 H VAL A 62 -4.945 3.900 6.376 1.00 0.00 H new ATOM 0 HA VAL A 62 -5.110 2.005 4.308 1.00 0.00 H new ATOM 0 HB VAL A 62 -6.037 1.841 7.204 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.762 -0.589 6.938 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -7.003 0.061 5.840 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -5.390 -0.354 5.214 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.841 0.807 7.617 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.388 1.102 5.921 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.683 2.474 7.015 1.00 0.00 H new ATOM 945 N SER A 63 -7.946 3.242 5.396 1.00 0.00 N ATOM 946 CA SER A 63 -9.378 3.318 5.139 1.00 0.00 C ATOM 947 C SER A 63 -9.651 3.611 3.666 1.00 0.00 C ATOM 948 O SER A 63 -10.789 3.519 3.204 1.00 0.00 O ATOM 949 CB SER A 63 -10.018 4.400 6.011 1.00 0.00 C ATOM 950 OG SER A 63 -11.427 4.260 6.047 1.00 0.00 O ATOM 0 H SER A 63 -7.602 3.924 6.072 1.00 0.00 H new ATOM 0 HA SER A 63 -9.818 2.352 5.388 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.618 4.339 7.023 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.757 5.385 5.623 1.00 0.00 H new ATOM 0 HG SER A 63 -11.755 4.023 5.154 1.00 0.00 H new ATOM 956 N PHE A 64 -8.599 3.961 2.934 1.00 0.00 N ATOM 957 CA PHE A 64 -8.724 4.268 1.514 1.00 0.00 C ATOM 958 C PHE A 64 -8.247 3.096 0.660 1.00 0.00 C ATOM 959 O PHE A 64 -8.506 3.043 -0.541 1.00 0.00 O ATOM 960 CB PHE A 64 -7.921 5.524 1.169 1.00 0.00 C ATOM 961 CG PHE A 64 -8.657 6.802 1.453 1.00 0.00 C ATOM 962 CD1 PHE A 64 -9.233 7.024 2.693 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.770 7.783 0.480 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.913 8.199 2.957 1.00 0.00 C ATOM 965 CE2 PHE A 64 -9.447 8.960 0.738 1.00 0.00 C ATOM 966 CZ PHE A 64 -10.018 9.168 1.979 1.00 0.00 C ATOM 0 H PHE A 64 -7.650 4.039 3.300 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.777 4.448 1.298 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -6.989 5.517 1.735 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.653 5.495 0.113 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -9.150 6.271 3.463 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.324 7.626 -0.491 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -10.361 8.358 3.927 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -9.530 9.716 -0.029 1.00 0.00 H new ATOM 0 HZ PHE A 64 -10.546 10.088 2.184 1.00 0.00 H new ATOM 976 N VAL A 65 -7.549 2.158 1.292 1.00 0.00 N ATOM 977 CA VAL A 65 -7.036 0.986 0.592 1.00 0.00 C ATOM 978 C VAL A 65 -7.546 -0.302 1.229 1.00 0.00 C ATOM 979 O VAL A 65 -8.131 -0.282 2.313 1.00 0.00 O ATOM 980 CB VAL A 65 -5.496 0.967 0.585 1.00 0.00 C ATOM 981 CG1 VAL A 65 -4.946 2.318 0.154 1.00 0.00 C ATOM 982 CG2 VAL A 65 -4.961 0.576 1.954 1.00 0.00 C ATOM 0 H VAL A 65 -7.326 2.187 2.287 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.397 1.047 -0.435 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.163 0.220 -0.136 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.857 2.285 0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.301 2.552 -0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.286 3.087 0.847 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.871 0.568 1.930 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.302 1.296 2.697 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.326 -0.417 2.217 1.00 0.00 H new ATOM 992 N HIS A 66 -7.320 -1.422 0.550 1.00 0.00 N ATOM 993 CA HIS A 66 -7.756 -2.720 1.050 1.00 0.00 C ATOM 994 C HIS A 66 -6.746 -3.807 0.694 1.00 0.00 C ATOM 995 O HIS A 66 -6.261 -3.871 -0.436 1.00 0.00 O ATOM 996 CB HIS A 66 -9.128 -3.077 0.479 1.00 0.00 C ATOM 997 CG HIS A 66 -9.063 -3.771 -0.847 1.00 0.00 C ATOM 998 ND1 HIS A 66 -8.416 -3.441 -1.989 1.00 0.00 N flip ATOM 999 CD2 HIS A 66 -9.719 -4.956 -1.108 1.00 0.00 C flip ATOM 1000 CE1 HIS A 66 -8.689 -4.422 -2.909 1.00 0.00 C flip ATOM 1001 NE2 HIS A 66 -9.477 -5.325 -2.353 1.00 0.00 N flip ATOM 0 H HIS A 66 -6.837 -1.456 -0.348 1.00 0.00 H new ATOM 0 HA HIS A 66 -7.828 -2.657 2.136 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.653 -3.716 1.189 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -9.717 -2.166 0.374 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -10.334 -5.497 -0.405 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -8.319 -4.451 -3.923 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -9.837 -6.164 -2.808 1.00 0.00 H new ATOM 1010 N ILE A 67 -6.433 -4.658 1.665 1.00 0.00 N ATOM 1011 CA ILE A 67 -5.482 -5.742 1.452 1.00 0.00 C ATOM 1012 C ILE A 67 -6.026 -6.766 0.462 1.00 0.00 C ATOM 1013 O ILE A 67 -6.992 -7.473 0.751 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.136 -6.455 2.773 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -4.779 -5.432 3.853 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -3.989 -7.433 2.564 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -5.972 -4.954 4.651 1.00 0.00 C ATOM 0 H ILE A 67 -6.824 -4.618 2.606 1.00 0.00 H new ATOM 0 HA ILE A 67 -4.577 -5.291 1.044 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.010 -7.015 3.104 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -4.050 -5.873 4.533 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -4.298 -4.573 3.384 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -3.757 -7.928 3.507 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -4.277 -8.179 1.823 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -3.110 -6.893 2.212 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -5.644 -4.231 5.398 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -6.692 -4.483 3.982 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -6.440 -5.803 5.149 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.399 -6.842 -0.706 1.00 0.00 N ATOM 1030 CA LEU A 68 -5.819 -7.780 -1.741 1.00 0.00 C ATOM 1031 C LEU A 68 -5.818 -9.211 -1.210 1.00 0.00 C ATOM 1032 O LEU A 68 -4.761 -9.784 -0.944 1.00 0.00 O ATOM 1033 CB LEU A 68 -4.898 -7.675 -2.958 1.00 0.00 C ATOM 1034 CG LEU A 68 -4.834 -6.306 -3.634 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -3.491 -6.113 -4.323 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -5.973 -6.148 -4.630 1.00 0.00 C ATOM 0 H LEU A 68 -4.597 -6.265 -0.960 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.835 -7.522 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -3.890 -7.954 -2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.221 -8.408 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.940 -5.539 -2.867 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.464 -5.133 -4.799 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -2.691 -6.181 -3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.355 -6.887 -5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -5.911 -5.167 -5.101 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.899 -6.923 -5.393 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -6.926 -6.241 -4.110 1.00 0.00 H new