USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 438 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 11 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 47 HIS : no HD1:sc= -0.0322 X(o=-0.032,f=-0.36) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 28 LYS NZ :NH3+ -137:sc= 1.01 (180deg=0.428) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.19 F(o=-1.2,f=-0.19) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.122 F(o=-1.7,f=-0.12) USER MOD Single : A 50 SER OG : rot 180:sc= 0.433 USER MOD Single : A 59 HIS : no HD1:sc= -0.598 K(o=-0.6,f=-4.5!) USER MOD Single : A 63 SER OG : rot 11:sc= -0.834! USER MOD ----------------------------------------------------------------- ATOM 157 N GLN A 10 18.516 -3.277 2.826 1.00 1.16 N ATOM 158 CA GLN A 10 17.671 -2.329 3.486 1.00 1.03 C ATOM 159 C GLN A 10 16.356 -2.214 2.743 1.00 0.82 C ATOM 160 O GLN A 10 15.435 -1.522 3.176 1.00 0.75 O ATOM 161 CB GLN A 10 18.360 -0.965 3.574 1.00 1.41 C ATOM 162 CG GLN A 10 19.691 -0.996 4.304 1.00 2.13 C ATOM 163 CD GLN A 10 19.538 -1.192 5.797 1.00 2.70 C ATOM 164 OE1 GLN A 10 19.504 -2.319 6.291 1.00 3.22 O ATOM 165 NE2 GLN A 10 19.456 -0.092 6.527 1.00 3.25 N ATOM 0 HA GLN A 10 17.475 -2.675 4.501 1.00 1.03 H new ATOM 0 HB2 GLN A 10 18.518 -0.583 2.566 1.00 1.41 H new ATOM 0 HB3 GLN A 10 17.695 -0.265 4.080 1.00 1.41 H new ATOM 0 HG2 GLN A 10 20.304 -1.800 3.898 1.00 2.13 H new ATOM 0 HG3 GLN A 10 20.224 -0.064 4.118 1.00 2.13 H new ATOM 0 HE21 GLN A 10 19.488 0.823 6.077 1.00 3.25 H new ATOM 0 HE22 GLN A 10 19.360 -0.158 7.540 1.00 3.25 H new ATOM 174 N THR A 11 16.260 -2.931 1.634 1.00 0.79 N ATOM 175 CA THR A 11 15.118 -2.801 0.739 1.00 0.66 C ATOM 176 C THR A 11 13.971 -3.707 1.164 1.00 0.52 C ATOM 177 O THR A 11 12.887 -3.681 0.578 1.00 0.46 O ATOM 178 CB THR A 11 15.534 -3.102 -0.719 1.00 0.82 C ATOM 179 OG1 THR A 11 16.663 -2.293 -1.069 1.00 0.98 O ATOM 180 CG2 THR A 11 14.405 -2.833 -1.708 1.00 0.80 C ATOM 0 H THR A 11 16.959 -3.609 1.331 1.00 0.79 H new ATOM 0 HA THR A 11 14.767 -1.771 0.797 1.00 0.66 H new ATOM 0 HB THR A 11 15.784 -4.161 -0.776 1.00 0.82 H new ATOM 0 HG1 THR A 11 16.929 -2.484 -1.993 1.00 0.98 H new ATOM 0 HG21 THR A 11 14.745 -3.059 -2.719 1.00 0.80 H new ATOM 0 HG22 THR A 11 13.550 -3.463 -1.464 1.00 0.80 H new ATOM 0 HG23 THR A 11 14.112 -1.785 -1.650 1.00 0.80 H new ATOM 188 N GLU A 12 14.168 -4.468 2.222 1.00 0.56 N ATOM 189 CA GLU A 12 13.098 -5.312 2.698 1.00 0.47 C ATOM 190 C GLU A 12 12.182 -4.465 3.554 1.00 0.37 C ATOM 191 O GLU A 12 10.966 -4.646 3.600 1.00 0.37 O ATOM 192 CB GLU A 12 13.649 -6.518 3.447 1.00 0.60 C ATOM 193 CG GLU A 12 14.261 -7.554 2.517 1.00 1.46 C ATOM 194 CD GLU A 12 14.626 -8.845 3.217 1.00 2.08 C ATOM 195 OE1 GLU A 12 13.716 -9.660 3.479 1.00 2.44 O ATOM 196 OE2 GLU A 12 15.826 -9.062 3.484 1.00 2.71 O ATOM 0 H GLU A 12 15.036 -4.518 2.755 1.00 0.56 H new ATOM 0 HA GLU A 12 12.527 -5.717 1.863 1.00 0.47 H new ATOM 0 HB2 GLU A 12 14.403 -6.185 4.160 1.00 0.60 H new ATOM 0 HB3 GLU A 12 12.848 -6.981 4.023 1.00 0.60 H new ATOM 0 HG2 GLU A 12 13.558 -7.771 1.713 1.00 1.46 H new ATOM 0 HG3 GLU A 12 15.154 -7.134 2.054 1.00 1.46 H new ATOM 203 N MET A 13 12.811 -3.493 4.177 1.00 0.45 N ATOM 204 CA MET A 13 12.127 -2.472 4.938 1.00 0.51 C ATOM 205 C MET A 13 11.579 -1.480 3.953 1.00 0.38 C ATOM 206 O MET A 13 10.557 -0.852 4.191 1.00 0.36 O ATOM 207 CB MET A 13 13.080 -1.770 5.911 1.00 0.71 C ATOM 208 CG MET A 13 13.483 -2.616 7.107 1.00 1.52 C ATOM 209 SD MET A 13 12.084 -3.026 8.165 1.00 2.46 S ATOM 210 CE MET A 13 12.919 -3.873 9.504 1.00 3.07 C ATOM 0 H MET A 13 13.826 -3.389 4.169 1.00 0.45 H new ATOM 0 HA MET A 13 11.332 -2.921 5.534 1.00 0.51 H new ATOM 0 HB2 MET A 13 13.979 -1.473 5.371 1.00 0.71 H new ATOM 0 HB3 MET A 13 12.607 -0.856 6.270 1.00 0.71 H new ATOM 0 HG2 MET A 13 13.951 -3.536 6.756 1.00 1.52 H new ATOM 0 HG3 MET A 13 14.231 -2.080 7.691 1.00 1.52 H new ATOM 0 HE1 MET A 13 12.187 -4.192 10.246 1.00 3.07 H new ATOM 0 HE2 MET A 13 13.442 -4.745 9.113 1.00 3.07 H new ATOM 0 HE3 MET A 13 13.637 -3.198 9.970 1.00 3.07 H new ATOM 220 N ASP A 14 12.299 -1.331 2.841 1.00 0.36 N ATOM 221 CA ASP A 14 11.854 -0.476 1.771 1.00 0.31 C ATOM 222 C ASP A 14 10.456 -0.884 1.317 1.00 0.22 C ATOM 223 O ASP A 14 9.530 -0.072 1.331 1.00 0.23 O ATOM 224 CB ASP A 14 12.830 -0.519 0.602 1.00 0.41 C ATOM 225 CG ASP A 14 13.272 0.864 0.157 1.00 0.60 C ATOM 226 OD1 ASP A 14 12.469 1.588 -0.459 1.00 1.43 O ATOM 227 OD2 ASP A 14 14.435 1.232 0.430 1.00 1.02 O ATOM 0 H ASP A 14 13.190 -1.796 2.670 1.00 0.36 H new ATOM 0 HA ASP A 14 11.816 0.548 2.142 1.00 0.31 H new ATOM 0 HB2 ASP A 14 13.706 -1.102 0.887 1.00 0.41 H new ATOM 0 HB3 ASP A 14 12.363 -1.034 -0.237 1.00 0.41 H new ATOM 232 N LYS A 15 10.295 -2.156 0.935 1.00 0.19 N ATOM 233 CA LYS A 15 8.978 -2.750 0.710 1.00 0.21 C ATOM 234 C LYS A 15 8.044 -2.529 1.890 1.00 0.23 C ATOM 235 O LYS A 15 6.920 -2.063 1.717 1.00 0.25 O ATOM 236 CB LYS A 15 9.147 -4.254 0.494 1.00 0.26 C ATOM 237 CG LYS A 15 10.103 -4.617 -0.628 1.00 0.77 C ATOM 238 CD LYS A 15 10.212 -6.123 -0.786 1.00 0.95 C ATOM 239 CE LYS A 15 11.181 -6.504 -1.892 1.00 1.54 C ATOM 240 NZ LYS A 15 11.249 -7.975 -2.082 1.00 2.07 N ATOM 0 H LYS A 15 11.072 -2.798 0.775 1.00 0.19 H new ATOM 0 HA LYS A 15 8.538 -2.271 -0.164 1.00 0.21 H new ATOM 0 HB2 LYS A 15 9.503 -4.705 1.420 1.00 0.26 H new ATOM 0 HB3 LYS A 15 8.172 -4.691 0.281 1.00 0.26 H new ATOM 0 HG2 LYS A 15 9.758 -4.174 -1.562 1.00 0.77 H new ATOM 0 HG3 LYS A 15 11.088 -4.198 -0.421 1.00 0.77 H new ATOM 0 HD2 LYS A 15 10.542 -6.564 0.154 1.00 0.95 H new ATOM 0 HD3 LYS A 15 9.228 -6.538 -1.005 1.00 0.95 H new ATOM 0 HE2 LYS A 15 10.873 -6.031 -2.824 1.00 1.54 H new ATOM 0 HE3 LYS A 15 12.174 -6.122 -1.653 1.00 1.54 H new ATOM 0 HZ1 LYS A 15 11.920 -8.196 -2.845 1.00 2.07 H new ATOM 0 HZ2 LYS A 15 11.567 -8.425 -1.200 1.00 2.07 H new ATOM 0 HZ3 LYS A 15 10.307 -8.336 -2.334 1.00 2.07 H new ATOM 254 N VAL A 16 8.515 -2.869 3.080 1.00 0.25 N ATOM 255 CA VAL A 16 7.727 -2.720 4.300 1.00 0.30 C ATOM 256 C VAL A 16 7.154 -1.304 4.428 1.00 0.31 C ATOM 257 O VAL A 16 6.001 -1.121 4.827 1.00 0.34 O ATOM 258 CB VAL A 16 8.590 -3.074 5.537 1.00 0.36 C ATOM 259 CG1 VAL A 16 8.031 -2.474 6.816 1.00 1.38 C ATOM 260 CG2 VAL A 16 8.703 -4.584 5.680 1.00 1.07 C ATOM 0 H VAL A 16 9.448 -3.254 3.230 1.00 0.25 H new ATOM 0 HA VAL A 16 6.885 -3.411 4.246 1.00 0.30 H new ATOM 0 HB VAL A 16 9.579 -2.645 5.377 1.00 0.36 H new ATOM 0 HG11 VAL A 16 8.669 -2.749 7.656 1.00 1.38 H new ATOM 0 HG12 VAL A 16 7.999 -1.388 6.725 1.00 1.38 H new ATOM 0 HG13 VAL A 16 7.024 -2.854 6.986 1.00 1.38 H new ATOM 0 HG21 VAL A 16 9.312 -4.822 6.552 1.00 1.07 H new ATOM 0 HG22 VAL A 16 7.709 -5.013 5.803 1.00 1.07 H new ATOM 0 HG23 VAL A 16 9.170 -5.000 4.787 1.00 1.07 H new ATOM 270 N ASN A 17 7.938 -0.311 4.037 1.00 0.31 N ATOM 271 CA ASN A 17 7.510 1.074 4.120 1.00 0.33 C ATOM 272 C ASN A 17 6.493 1.407 3.038 1.00 0.31 C ATOM 273 O ASN A 17 5.478 2.047 3.321 1.00 0.33 O ATOM 274 CB ASN A 17 8.703 2.027 4.025 1.00 0.35 C ATOM 275 CG ASN A 17 9.625 1.932 5.226 1.00 0.44 C ATOM 276 OD1 ASN A 17 9.199 1.591 6.333 1.00 1.21 O ATOM 277 ND2 ASN A 17 10.895 2.238 5.022 1.00 1.03 N ATOM 0 H ASN A 17 8.876 -0.441 3.658 1.00 0.31 H new ATOM 0 HA ASN A 17 7.034 1.205 5.092 1.00 0.33 H new ATOM 0 HB2 ASN A 17 9.268 1.806 3.120 1.00 0.35 H new ATOM 0 HB3 ASN A 17 8.339 3.050 3.932 1.00 0.35 H new ATOM 0 HD21 ASN A 17 11.560 2.196 5.794 1.00 1.03 H new ATOM 0 HD22 ASN A 17 11.210 2.516 4.092 1.00 1.03 H new ATOM 284 N VAL A 18 6.737 0.967 1.802 1.00 0.27 N ATOM 285 CA VAL A 18 5.836 1.287 0.722 1.00 0.27 C ATOM 286 C VAL A 18 4.515 0.532 0.879 1.00 0.29 C ATOM 287 O VAL A 18 3.458 0.996 0.454 1.00 0.32 O ATOM 288 CB VAL A 18 6.484 1.034 -0.637 1.00 0.25 C ATOM 289 CG1 VAL A 18 5.521 1.368 -1.763 1.00 0.29 C ATOM 290 CG2 VAL A 18 7.738 1.884 -0.749 1.00 0.27 C ATOM 0 H VAL A 18 7.541 0.398 1.538 1.00 0.27 H new ATOM 0 HA VAL A 18 5.612 2.353 0.769 1.00 0.27 H new ATOM 0 HB VAL A 18 6.744 -0.021 -0.721 1.00 0.25 H new ATOM 0 HG11 VAL A 18 6.004 1.180 -2.722 1.00 0.29 H new ATOM 0 HG12 VAL A 18 4.630 0.745 -1.677 1.00 0.29 H new ATOM 0 HG13 VAL A 18 5.237 2.418 -1.699 1.00 0.29 H new ATOM 0 HG21 VAL A 18 8.209 1.711 -1.716 1.00 0.27 H new ATOM 0 HG22 VAL A 18 7.473 2.937 -0.657 1.00 0.27 H new ATOM 0 HG23 VAL A 18 8.433 1.614 0.046 1.00 0.27 H new ATOM 300 N ASP A 19 4.589 -0.617 1.543 1.00 0.29 N ATOM 301 CA ASP A 19 3.405 -1.405 1.875 1.00 0.32 C ATOM 302 C ASP A 19 2.570 -0.702 2.935 1.00 0.33 C ATOM 303 O ASP A 19 1.361 -0.525 2.767 1.00 0.37 O ATOM 304 CB ASP A 19 3.812 -2.798 2.365 1.00 0.35 C ATOM 305 CG ASP A 19 2.708 -3.511 3.132 1.00 0.50 C ATOM 306 OD1 ASP A 19 1.638 -3.791 2.544 1.00 0.88 O ATOM 307 OD2 ASP A 19 2.913 -3.807 4.324 1.00 0.85 O ATOM 0 H ASP A 19 5.466 -1.027 1.865 1.00 0.29 H new ATOM 0 HA ASP A 19 2.802 -1.510 0.973 1.00 0.32 H new ATOM 0 HB2 ASP A 19 4.102 -3.407 1.509 1.00 0.35 H new ATOM 0 HB3 ASP A 19 4.690 -2.709 3.004 1.00 0.35 H new ATOM 312 N LEU A 20 3.225 -0.284 4.014 1.00 0.33 N ATOM 313 CA LEU A 20 2.546 0.395 5.113 1.00 0.36 C ATOM 314 C LEU A 20 1.842 1.653 4.611 1.00 0.35 C ATOM 315 O LEU A 20 0.675 1.901 4.934 1.00 0.37 O ATOM 316 CB LEU A 20 3.551 0.757 6.208 1.00 0.38 C ATOM 317 CG LEU A 20 2.949 1.384 7.466 1.00 1.09 C ATOM 318 CD1 LEU A 20 2.013 0.404 8.159 1.00 1.86 C ATOM 319 CD2 LEU A 20 4.046 1.836 8.419 1.00 1.85 C ATOM 0 H LEU A 20 4.229 -0.404 4.151 1.00 0.33 H new ATOM 0 HA LEU A 20 1.797 -0.280 5.528 1.00 0.36 H new ATOM 0 HB2 LEU A 20 4.092 -0.145 6.495 1.00 0.38 H new ATOM 0 HB3 LEU A 20 4.283 1.449 5.792 1.00 0.38 H new ATOM 0 HG LEU A 20 2.372 2.259 7.167 1.00 1.09 H new ATOM 0 HD11 LEU A 20 1.595 0.869 9.052 1.00 1.86 H new ATOM 0 HD12 LEU A 20 1.205 0.131 7.480 1.00 1.86 H new ATOM 0 HD13 LEU A 20 2.568 -0.491 8.442 1.00 1.86 H new ATOM 0 HD21 LEU A 20 3.596 2.279 9.307 1.00 1.85 H new ATOM 0 HD22 LEU A 20 4.652 0.978 8.709 1.00 1.85 H new ATOM 0 HD23 LEU A 20 4.676 2.575 7.924 1.00 1.85 H new ATOM 331 N ALA A 21 2.552 2.430 3.804 1.00 0.34 N ATOM 332 CA ALA A 21 1.991 3.633 3.218 1.00 0.36 C ATOM 333 C ALA A 21 0.788 3.295 2.346 1.00 0.34 C ATOM 334 O ALA A 21 -0.287 3.874 2.506 1.00 0.35 O ATOM 335 CB ALA A 21 3.050 4.360 2.407 1.00 0.40 C ATOM 0 H ALA A 21 3.520 2.245 3.542 1.00 0.34 H new ATOM 0 HA ALA A 21 1.654 4.288 4.022 1.00 0.36 H new ATOM 0 HB1 ALA A 21 2.619 5.261 1.971 1.00 0.40 H new ATOM 0 HB2 ALA A 21 3.882 4.633 3.056 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.410 3.708 1.611 1.00 0.40 H new ATOM 341 N ALA A 22 0.966 2.325 1.451 1.00 0.33 N ATOM 342 CA ALA A 22 -0.098 1.913 0.543 1.00 0.33 C ATOM 343 C ALA A 22 -1.294 1.347 1.301 1.00 0.30 C ATOM 344 O ALA A 22 -2.417 1.373 0.806 1.00 0.30 O ATOM 345 CB ALA A 22 0.418 0.891 -0.459 1.00 0.36 C ATOM 0 H ALA A 22 1.839 1.810 1.337 1.00 0.33 H new ATOM 0 HA ALA A 22 -0.430 2.801 0.005 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -0.391 0.596 -1.127 1.00 0.36 H new ATOM 0 HB2 ALA A 22 1.228 1.329 -1.041 1.00 0.36 H new ATOM 0 HB3 ALA A 22 0.787 0.014 0.073 1.00 0.36 H new ATOM 351 N ALA A 23 -1.056 0.863 2.517 1.00 0.31 N ATOM 352 CA ALA A 23 -2.112 0.279 3.317 1.00 0.30 C ATOM 353 C ALA A 23 -2.989 1.386 3.823 1.00 0.30 C ATOM 354 O ALA A 23 -4.212 1.368 3.668 1.00 0.27 O ATOM 355 CB ALA A 23 -1.530 -0.489 4.491 1.00 0.32 C ATOM 0 H ALA A 23 -0.139 0.867 2.964 1.00 0.31 H new ATOM 0 HA ALA A 23 -2.689 -0.416 2.707 1.00 0.30 H new ATOM 0 HB1 ALA A 23 -2.339 -0.921 5.080 1.00 0.32 H new ATOM 0 HB2 ALA A 23 -0.886 -1.286 4.121 1.00 0.32 H new ATOM 0 HB3 ALA A 23 -0.947 0.188 5.116 1.00 0.32 H new ATOM 361 N GLY A 24 -2.326 2.374 4.389 1.00 0.35 N ATOM 362 CA GLY A 24 -3.007 3.506 4.933 1.00 0.41 C ATOM 363 C GLY A 24 -3.749 4.281 3.864 1.00 0.39 C ATOM 364 O GLY A 24 -4.937 4.604 4.015 1.00 0.40 O ATOM 0 H GLY A 24 -1.310 2.405 4.479 1.00 0.35 H new ATOM 0 HA2 GLY A 24 -3.711 3.175 5.697 1.00 0.41 H new ATOM 0 HA3 GLY A 24 -2.288 4.161 5.425 1.00 0.41 H new ATOM 368 N VAL A 25 -3.045 4.548 2.767 1.00 0.40 N ATOM 369 CA VAL A 25 -3.602 5.284 1.642 1.00 0.43 C ATOM 370 C VAL A 25 -4.780 4.539 1.025 1.00 0.35 C ATOM 371 O VAL A 25 -5.774 5.153 0.648 1.00 0.34 O ATOM 372 CB VAL A 25 -2.536 5.543 0.552 1.00 0.58 C ATOM 373 CG1 VAL A 25 -3.150 6.218 -0.664 1.00 1.21 C ATOM 374 CG2 VAL A 25 -1.397 6.383 1.108 1.00 1.00 C ATOM 0 H VAL A 25 -2.075 4.260 2.636 1.00 0.40 H new ATOM 0 HA VAL A 25 -3.948 6.241 2.032 1.00 0.43 H new ATOM 0 HB VAL A 25 -2.136 4.579 0.237 1.00 0.58 H new ATOM 0 HG11 VAL A 25 -2.378 6.388 -1.414 1.00 1.21 H new ATOM 0 HG12 VAL A 25 -3.927 5.578 -1.082 1.00 1.21 H new ATOM 0 HG13 VAL A 25 -3.586 7.173 -0.369 1.00 1.21 H new ATOM 0 HG21 VAL A 25 -0.657 6.555 0.327 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -1.787 7.340 1.456 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -0.930 5.857 1.941 1.00 1.00 H new ATOM 384 N ALA A 26 -4.696 3.213 0.964 1.00 0.36 N ATOM 385 CA ALA A 26 -5.743 2.434 0.319 1.00 0.40 C ATOM 386 C ALA A 26 -7.014 2.479 1.147 1.00 0.37 C ATOM 387 O ALA A 26 -8.112 2.657 0.609 1.00 0.46 O ATOM 388 CB ALA A 26 -5.307 0.994 0.108 1.00 0.46 C ATOM 0 H ALA A 26 -3.926 2.664 1.347 1.00 0.36 H new ATOM 0 HA ALA A 26 -5.937 2.875 -0.659 1.00 0.40 H new ATOM 0 HB1 ALA A 26 -6.110 0.438 -0.375 1.00 0.46 H new ATOM 0 HB2 ALA A 26 -4.419 0.972 -0.523 1.00 0.46 H new ATOM 0 HB3 ALA A 26 -5.079 0.538 1.071 1.00 0.46 H new ATOM 394 N PHE A 27 -6.861 2.329 2.461 1.00 0.32 N ATOM 395 CA PHE A 27 -8.002 2.372 3.357 1.00 0.39 C ATOM 396 C PHE A 27 -8.656 3.748 3.330 1.00 0.46 C ATOM 397 O PHE A 27 -9.819 3.863 2.952 1.00 0.70 O ATOM 398 CB PHE A 27 -7.595 2.005 4.788 1.00 0.43 C ATOM 399 CG PHE A 27 -7.191 0.568 4.952 1.00 0.54 C ATOM 400 CD1 PHE A 27 -7.906 -0.444 4.331 1.00 1.08 C ATOM 401 CD2 PHE A 27 -6.090 0.230 5.723 1.00 1.03 C ATOM 402 CE1 PHE A 27 -7.531 -1.766 4.479 1.00 1.18 C ATOM 403 CE2 PHE A 27 -5.711 -1.088 5.875 1.00 1.17 C ATOM 404 CZ PHE A 27 -6.454 -2.093 5.260 1.00 0.93 C ATOM 0 H PHE A 27 -5.963 2.178 2.921 1.00 0.32 H new ATOM 0 HA PHE A 27 -8.726 1.635 3.010 1.00 0.39 H new ATOM 0 HB2 PHE A 27 -6.767 2.643 5.095 1.00 0.43 H new ATOM 0 HB3 PHE A 27 -8.427 2.218 5.459 1.00 0.43 H new ATOM 0 HD1 PHE A 27 -8.765 -0.197 3.725 1.00 1.08 H new ATOM 0 HD2 PHE A 27 -5.522 1.008 6.211 1.00 1.03 H new ATOM 0 HE1 PHE A 27 -8.088 -2.543 3.978 1.00 1.18 H new ATOM 0 HE2 PHE A 27 -4.843 -1.339 6.467 1.00 1.17 H new ATOM 0 HZ PHE A 27 -6.181 -3.129 5.399 1.00 0.93 H new ATOM 414 N LYS A 28 -7.915 4.782 3.745 1.00 0.39 N ATOM 415 CA LYS A 28 -8.417 6.155 3.671 1.00 0.49 C ATOM 416 C LYS A 28 -9.110 6.470 2.341 1.00 0.53 C ATOM 417 O LYS A 28 -10.237 6.985 2.343 1.00 0.72 O ATOM 418 CB LYS A 28 -7.267 7.128 3.946 1.00 0.52 C ATOM 419 CG LYS A 28 -6.776 7.075 5.392 1.00 0.73 C ATOM 420 CD LYS A 28 -5.458 7.820 5.589 1.00 1.40 C ATOM 421 CE LYS A 28 -5.581 9.307 5.288 1.00 1.99 C ATOM 422 NZ LYS A 28 -6.449 10.020 6.261 1.00 2.26 N ATOM 0 H LYS A 28 -6.975 4.694 4.132 1.00 0.39 H new ATOM 0 HA LYS A 28 -9.186 6.271 4.435 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -6.437 6.900 3.277 1.00 0.52 H new ATOM 0 HB3 LYS A 28 -7.593 8.142 3.715 1.00 0.52 H new ATOM 0 HG2 LYS A 28 -7.534 7.506 6.046 1.00 0.73 H new ATOM 0 HG3 LYS A 28 -6.650 6.035 5.692 1.00 0.73 H new ATOM 0 HD2 LYS A 28 -5.119 7.687 6.616 1.00 1.40 H new ATOM 0 HD3 LYS A 28 -4.697 7.383 4.943 1.00 1.40 H new ATOM 0 HE2 LYS A 28 -4.589 9.758 5.294 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -5.984 9.438 4.284 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -7.072 10.680 5.752 1.00 2.26 H new ATOM 0 HZ2 LYS A 28 -7.027 9.330 6.781 1.00 2.26 H new ATOM 0 HZ3 LYS A 28 -5.856 10.550 6.931 1.00 2.26 H new ATOM 436 N GLU A 29 -8.512 6.086 1.215 1.00 0.51 N ATOM 437 CA GLU A 29 -9.118 6.403 -0.074 1.00 0.72 C ATOM 438 C GLU A 29 -10.505 5.773 -0.159 1.00 0.83 C ATOM 439 O GLU A 29 -11.516 6.489 -0.166 1.00 1.02 O ATOM 440 CB GLU A 29 -8.253 5.880 -1.227 1.00 0.85 C ATOM 441 CG GLU A 29 -7.070 6.766 -1.590 1.00 1.25 C ATOM 442 CD GLU A 29 -7.437 7.895 -2.536 1.00 1.49 C ATOM 443 OE1 GLU A 29 -7.835 7.604 -3.686 1.00 1.60 O ATOM 444 OE2 GLU A 29 -7.319 9.073 -2.148 1.00 2.07 O ATOM 0 H GLU A 29 -7.634 5.570 1.168 1.00 0.51 H new ATOM 0 HA GLU A 29 -9.197 7.487 -0.158 1.00 0.72 H new ATOM 0 HB2 GLU A 29 -7.880 4.890 -0.963 1.00 0.85 H new ATOM 0 HB3 GLU A 29 -8.882 5.759 -2.109 1.00 0.85 H new ATOM 0 HG2 GLU A 29 -6.647 7.188 -0.678 1.00 1.25 H new ATOM 0 HG3 GLU A 29 -6.293 6.154 -2.049 1.00 1.25 H new ATOM 451 N ARG A 30 -10.532 4.435 -0.061 1.00 0.75 N ATOM 452 CA ARG A 30 -11.743 3.645 -0.310 1.00 0.92 C ATOM 453 C ARG A 30 -12.821 3.912 0.722 1.00 1.01 C ATOM 454 O ARG A 30 -14.010 3.925 0.402 1.00 1.17 O ATOM 455 CB ARG A 30 -11.431 2.145 -0.331 1.00 0.95 C ATOM 456 CG ARG A 30 -11.038 1.624 -1.701 1.00 1.25 C ATOM 457 CD ARG A 30 -9.728 2.218 -2.173 1.00 1.86 C ATOM 458 NE ARG A 30 -9.624 2.217 -3.631 1.00 2.39 N ATOM 459 CZ ARG A 30 -8.845 3.045 -4.324 1.00 2.99 C ATOM 460 NH1 ARG A 30 -8.021 3.865 -3.690 1.00 3.23 N ATOM 461 NH2 ARG A 30 -8.876 3.039 -5.650 1.00 3.68 N ATOM 0 H ARG A 30 -9.718 3.874 0.192 1.00 0.75 H new ATOM 0 HA ARG A 30 -12.114 3.954 -1.287 1.00 0.92 H new ATOM 0 HB2 ARG A 30 -10.623 1.941 0.371 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -12.305 1.596 0.020 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -10.953 0.538 -1.666 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -11.824 1.860 -2.419 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -9.638 3.239 -1.803 1.00 1.86 H new ATOM 0 HD3 ARG A 30 -8.899 1.652 -1.749 1.00 1.86 H new ATOM 0 HE ARG A 30 -10.183 1.540 -4.150 1.00 2.39 H new ATOM 0 HH11 ARG A 30 -7.983 3.862 -2.671 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -7.424 4.499 -4.221 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -9.498 2.398 -6.143 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -8.278 3.675 -6.177 1.00 3.68 H new ATOM 475 N TYR A 31 -12.407 4.115 1.958 1.00 0.98 N ATOM 476 CA TYR A 31 -13.350 4.411 3.016 1.00 1.16 C ATOM 477 C TYR A 31 -13.835 5.842 2.901 1.00 1.45 C ATOM 478 O TYR A 31 -14.681 6.285 3.682 1.00 1.82 O ATOM 479 CB TYR A 31 -12.739 4.123 4.381 1.00 1.06 C ATOM 480 CG TYR A 31 -12.635 2.642 4.618 1.00 0.98 C ATOM 481 CD1 TYR A 31 -13.767 1.852 4.526 1.00 1.52 C ATOM 482 CD2 TYR A 31 -11.423 2.028 4.888 1.00 0.84 C ATOM 483 CE1 TYR A 31 -13.703 0.493 4.702 1.00 1.59 C ATOM 484 CE2 TYR A 31 -11.347 0.661 5.072 1.00 0.92 C ATOM 485 CZ TYR A 31 -12.490 -0.103 4.973 1.00 1.15 C ATOM 486 OH TYR A 31 -12.423 -1.467 5.146 1.00 1.31 O ATOM 0 H TYR A 31 -11.431 4.081 2.252 1.00 0.98 H new ATOM 0 HA TYR A 31 -14.217 3.759 2.910 1.00 1.16 H new ATOM 0 HB2 TYR A 31 -11.750 4.576 4.445 1.00 1.06 H new ATOM 0 HB3 TYR A 31 -13.349 4.579 5.161 1.00 1.06 H new ATOM 0 HD1 TYR A 31 -14.719 2.314 4.312 1.00 1.52 H new ATOM 0 HD2 TYR A 31 -10.526 2.626 4.956 1.00 0.84 H new ATOM 0 HE1 TYR A 31 -14.598 -0.107 4.629 1.00 1.59 H new ATOM 0 HE2 TYR A 31 -10.398 0.194 5.292 1.00 0.92 H new ATOM 0 HH TYR A 31 -11.496 -1.728 5.329 1.00 1.31 H new ATOM 496 N ASN A 32 -13.257 6.566 1.936 1.00 1.44 N ATOM 497 CA ASN A 32 -13.785 7.853 1.495 1.00 1.86 C ATOM 498 C ASN A 32 -13.364 8.900 2.492 1.00 1.63 C ATOM 499 O ASN A 32 -14.137 9.770 2.897 1.00 2.11 O ATOM 500 CB ASN A 32 -15.317 7.797 1.342 1.00 2.65 C ATOM 501 CG ASN A 32 -15.910 9.024 0.669 1.00 3.48 C ATOM 502 OD1 ASN A 32 -15.200 9.585 -0.299 1.00 3.97 O flip ATOM 503 ND2 ASN A 32 -17.019 9.450 1.002 1.00 4.04 N flip ATOM 0 H ASN A 32 -12.413 6.274 1.443 1.00 1.44 H new ATOM 0 HA ASN A 32 -13.384 8.106 0.513 1.00 1.86 H new ATOM 0 HB2 ASN A 32 -15.583 6.912 0.764 1.00 2.65 H new ATOM 0 HB3 ASN A 32 -15.768 7.681 2.328 1.00 2.65 H new ATOM 0 HD21 ASN A 32 -17.537 8.992 1.752 1.00 4.04 H new ATOM 0 HD22 ASN A 32 -17.418 10.260 0.527 1.00 4.04 H new ATOM 510 N MET A 33 -12.112 8.805 2.883 1.00 1.33 N ATOM 511 CA MET A 33 -11.587 9.643 3.950 1.00 1.71 C ATOM 512 C MET A 33 -10.408 10.459 3.441 1.00 1.41 C ATOM 513 O MET A 33 -9.529 9.914 2.781 1.00 1.51 O ATOM 514 CB MET A 33 -11.154 8.765 5.129 1.00 2.55 C ATOM 515 CG MET A 33 -10.514 9.527 6.282 1.00 3.32 C ATOM 516 SD MET A 33 -11.667 10.621 7.137 1.00 4.25 S ATOM 517 CE MET A 33 -10.597 11.330 8.387 1.00 5.24 C ATOM 0 H MET A 33 -11.435 8.157 2.481 1.00 1.33 H new ATOM 0 HA MET A 33 -12.366 10.328 4.284 1.00 1.71 H new ATOM 0 HB2 MET A 33 -12.025 8.227 5.504 1.00 2.55 H new ATOM 0 HB3 MET A 33 -10.448 8.017 4.768 1.00 2.55 H new ATOM 0 HG2 MET A 33 -10.102 8.814 6.996 1.00 3.32 H new ATOM 0 HG3 MET A 33 -9.679 10.115 5.901 1.00 3.32 H new ATOM 0 HE1 MET A 33 -11.166 12.030 8.999 1.00 5.24 H new ATOM 0 HE2 MET A 33 -10.200 10.536 9.019 1.00 5.24 H new ATOM 0 HE3 MET A 33 -9.773 11.856 7.905 1.00 5.24 H new ATOM 527 N PRO A 34 -10.404 11.777 3.723 1.00 1.34 N ATOM 528 CA PRO A 34 -9.331 12.696 3.336 1.00 1.43 C ATOM 529 C PRO A 34 -7.934 12.074 3.368 1.00 1.29 C ATOM 530 O PRO A 34 -7.344 11.869 4.434 1.00 1.91 O ATOM 531 CB PRO A 34 -9.455 13.795 4.380 1.00 1.79 C ATOM 532 CG PRO A 34 -10.919 13.878 4.657 1.00 1.69 C ATOM 533 CD PRO A 34 -11.483 12.495 4.430 1.00 1.49 C ATOM 0 HA PRO A 34 -9.437 13.027 2.303 1.00 1.43 H new ATOM 0 HB2 PRO A 34 -8.893 13.552 5.282 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -9.066 14.743 4.008 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -11.101 14.207 5.680 1.00 1.69 H new ATOM 0 HG3 PRO A 34 -11.397 14.604 3.999 1.00 1.69 H new ATOM 0 HD2 PRO A 34 -11.735 12.008 5.372 1.00 1.49 H new ATOM 0 HD3 PRO A 34 -12.395 12.529 3.835 1.00 1.49 H new ATOM 541 N VAL A 35 -7.447 11.757 2.181 1.00 0.78 N ATOM 542 CA VAL A 35 -6.109 11.234 1.965 1.00 0.60 C ATOM 543 C VAL A 35 -5.677 11.667 0.576 1.00 0.73 C ATOM 544 O VAL A 35 -6.523 12.092 -0.216 1.00 1.16 O ATOM 545 CB VAL A 35 -6.068 9.682 2.095 1.00 0.70 C ATOM 546 CG1 VAL A 35 -6.934 9.019 1.045 1.00 1.25 C ATOM 547 CG2 VAL A 35 -4.641 9.150 2.014 1.00 1.38 C ATOM 0 H VAL A 35 -7.984 11.859 1.320 1.00 0.78 H new ATOM 0 HA VAL A 35 -5.431 11.624 2.724 1.00 0.60 H new ATOM 0 HB VAL A 35 -6.468 9.434 3.078 1.00 0.70 H new ATOM 0 HG11 VAL A 35 -6.884 7.937 1.163 1.00 1.25 H new ATOM 0 HG12 VAL A 35 -7.966 9.349 1.163 1.00 1.25 H new ATOM 0 HG13 VAL A 35 -6.576 9.293 0.052 1.00 1.25 H new ATOM 0 HG21 VAL A 35 -4.652 8.064 2.108 1.00 1.38 H new ATOM 0 HG22 VAL A 35 -4.203 9.427 1.055 1.00 1.38 H new ATOM 0 HG23 VAL A 35 -4.047 9.579 2.821 1.00 1.38 H new ATOM 557 N ILE A 36 -4.397 11.588 0.256 1.00 0.73 N ATOM 558 CA ILE A 36 -3.940 12.026 -1.041 1.00 0.96 C ATOM 559 C ILE A 36 -3.026 10.956 -1.623 1.00 0.82 C ATOM 560 O ILE A 36 -1.811 10.984 -1.413 1.00 0.79 O ATOM 561 CB ILE A 36 -3.190 13.381 -0.986 1.00 1.32 C ATOM 562 CG1 ILE A 36 -4.083 14.470 -0.389 1.00 1.56 C ATOM 563 CG2 ILE A 36 -2.744 13.797 -2.381 1.00 1.57 C ATOM 564 CD1 ILE A 36 -3.356 15.769 -0.112 1.00 2.20 C ATOM 0 H ILE A 36 -3.667 11.228 0.871 1.00 0.73 H new ATOM 0 HA ILE A 36 -4.816 12.176 -1.671 1.00 0.96 H new ATOM 0 HB ILE A 36 -2.313 13.256 -0.351 1.00 1.32 H new ATOM 0 HG12 ILE A 36 -4.909 14.665 -1.072 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -4.518 14.102 0.540 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -2.219 14.751 -2.326 1.00 1.57 H new ATOM 0 HG22 ILE A 36 -2.077 13.039 -2.791 1.00 1.57 H new ATOM 0 HG23 ILE A 36 -3.616 13.900 -3.026 1.00 1.57 H new ATOM 0 HD11 ILE A 36 -4.053 16.493 0.310 1.00 2.20 H new ATOM 0 HD12 ILE A 36 -2.547 15.589 0.596 1.00 2.20 H new ATOM 0 HD13 ILE A 36 -2.944 16.161 -1.042 1.00 2.20 H new ATOM 576 N ALA A 37 -3.640 9.971 -2.284 1.00 0.82 N ATOM 577 CA ALA A 37 -2.919 8.849 -2.889 1.00 0.81 C ATOM 578 C ALA A 37 -1.615 9.261 -3.564 1.00 0.90 C ATOM 579 O ALA A 37 -0.574 8.646 -3.325 1.00 0.79 O ATOM 580 CB ALA A 37 -3.817 8.137 -3.890 1.00 1.04 C ATOM 0 H ALA A 37 -4.651 9.929 -2.415 1.00 0.82 H new ATOM 0 HA ALA A 37 -2.650 8.176 -2.075 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -3.275 7.303 -4.337 1.00 1.04 H new ATOM 0 HB2 ALA A 37 -4.704 7.761 -3.380 1.00 1.04 H new ATOM 0 HB3 ALA A 37 -4.116 8.835 -4.671 1.00 1.04 H new ATOM 586 N GLU A 38 -1.651 10.321 -4.360 1.00 1.18 N ATOM 587 CA GLU A 38 -0.480 10.716 -5.124 1.00 1.35 C ATOM 588 C GLU A 38 0.598 11.305 -4.223 1.00 1.26 C ATOM 589 O GLU A 38 1.773 11.139 -4.483 1.00 1.29 O ATOM 590 CB GLU A 38 -0.845 11.720 -6.216 1.00 1.71 C ATOM 591 CG GLU A 38 -1.621 11.114 -7.372 1.00 2.03 C ATOM 592 CD GLU A 38 -1.688 12.037 -8.572 1.00 2.46 C ATOM 593 OE1 GLU A 38 -0.741 12.033 -9.388 1.00 2.71 O ATOM 594 OE2 GLU A 38 -2.689 12.772 -8.707 1.00 2.74 O ATOM 0 H GLU A 38 -2.469 10.916 -4.492 1.00 1.18 H new ATOM 0 HA GLU A 38 -0.086 9.815 -5.594 1.00 1.35 H new ATOM 0 HB2 GLU A 38 -1.436 12.523 -5.775 1.00 1.71 H new ATOM 0 HB3 GLU A 38 0.069 12.172 -6.601 1.00 1.71 H new ATOM 0 HG2 GLU A 38 -1.154 10.174 -7.666 1.00 2.03 H new ATOM 0 HG3 GLU A 38 -2.633 10.878 -7.042 1.00 2.03 H new ATOM 601 N ALA A 39 0.204 11.952 -3.140 1.00 1.23 N ATOM 602 CA ALA A 39 1.175 12.649 -2.305 1.00 1.29 C ATOM 603 C ALA A 39 1.932 11.676 -1.413 1.00 1.09 C ATOM 604 O ALA A 39 3.121 11.861 -1.161 1.00 1.19 O ATOM 605 CB ALA A 39 0.518 13.741 -1.479 1.00 1.45 C ATOM 0 H ALA A 39 -0.763 12.011 -2.820 1.00 1.23 H new ATOM 0 HA ALA A 39 1.894 13.125 -2.972 1.00 1.29 H new ATOM 0 HB1 ALA A 39 1.272 14.239 -0.869 1.00 1.45 H new ATOM 0 HB2 ALA A 39 0.050 14.468 -2.143 1.00 1.45 H new ATOM 0 HB3 ALA A 39 -0.240 13.301 -0.831 1.00 1.45 H new ATOM 611 N VAL A 40 1.259 10.644 -0.928 1.00 0.85 N ATOM 612 CA VAL A 40 1.959 9.556 -0.265 1.00 0.71 C ATOM 613 C VAL A 40 2.847 8.843 -1.278 1.00 0.63 C ATOM 614 O VAL A 40 3.971 8.440 -0.977 1.00 0.65 O ATOM 615 CB VAL A 40 0.983 8.571 0.385 1.00 0.58 C ATOM 616 CG1 VAL A 40 1.747 7.504 1.154 1.00 1.14 C ATOM 617 CG2 VAL A 40 0.024 9.324 1.300 1.00 0.98 C ATOM 0 H VAL A 40 0.246 10.537 -0.979 1.00 0.85 H new ATOM 0 HA VAL A 40 2.574 9.972 0.533 1.00 0.71 H new ATOM 0 HB VAL A 40 0.401 8.074 -0.392 1.00 0.58 H new ATOM 0 HG11 VAL A 40 1.042 6.810 1.611 1.00 1.14 H new ATOM 0 HG12 VAL A 40 2.400 6.960 0.471 1.00 1.14 H new ATOM 0 HG13 VAL A 40 2.348 7.976 1.932 1.00 1.14 H new ATOM 0 HG21 VAL A 40 -0.669 8.619 1.760 1.00 0.98 H new ATOM 0 HG22 VAL A 40 0.590 9.837 2.078 1.00 0.98 H new ATOM 0 HG23 VAL A 40 -0.536 10.055 0.717 1.00 0.98 H new ATOM 627 N GLU A 41 2.332 8.743 -2.496 1.00 0.67 N ATOM 628 CA GLU A 41 3.082 8.235 -3.637 1.00 0.70 C ATOM 629 C GLU A 41 4.228 9.189 -4.008 1.00 0.78 C ATOM 630 O GLU A 41 5.191 8.797 -4.670 1.00 0.72 O ATOM 631 CB GLU A 41 2.108 8.060 -4.808 1.00 0.88 C ATOM 632 CG GLU A 41 2.753 7.790 -6.153 1.00 1.01 C ATOM 633 CD GLU A 41 1.732 7.750 -7.275 1.00 1.29 C ATOM 634 OE1 GLU A 41 1.240 8.831 -7.675 1.00 1.75 O ATOM 635 OE2 GLU A 41 1.419 6.646 -7.761 1.00 1.41 O ATOM 0 H GLU A 41 1.375 9.014 -2.722 1.00 0.67 H new ATOM 0 HA GLU A 41 3.535 7.276 -3.388 1.00 0.70 H new ATOM 0 HB2 GLU A 41 1.431 7.237 -4.576 1.00 0.88 H new ATOM 0 HB3 GLU A 41 1.499 8.960 -4.890 1.00 0.88 H new ATOM 0 HG2 GLU A 41 3.492 8.563 -6.363 1.00 1.01 H new ATOM 0 HG3 GLU A 41 3.287 6.841 -6.115 1.00 1.01 H new ATOM 642 N ARG A 42 4.122 10.445 -3.570 1.00 1.04 N ATOM 643 CA ARG A 42 5.139 11.451 -3.862 1.00 1.20 C ATOM 644 C ARG A 42 6.397 11.228 -3.024 1.00 1.08 C ATOM 645 O ARG A 42 7.491 11.664 -3.396 1.00 1.12 O ATOM 646 CB ARG A 42 4.599 12.868 -3.638 1.00 1.56 C ATOM 647 CG ARG A 42 4.337 13.626 -4.933 1.00 1.84 C ATOM 648 CD ARG A 42 3.514 12.794 -5.902 1.00 1.95 C ATOM 649 NE ARG A 42 3.191 13.506 -7.138 1.00 1.93 N ATOM 650 CZ ARG A 42 2.436 12.992 -8.113 1.00 2.25 C ATOM 651 NH1 ARG A 42 1.980 11.744 -8.028 1.00 2.86 N ATOM 652 NH2 ARG A 42 2.155 13.725 -9.183 1.00 2.43 N ATOM 0 H ARG A 42 3.340 10.788 -3.011 1.00 1.04 H new ATOM 0 HA ARG A 42 5.404 11.346 -4.914 1.00 1.20 H new ATOM 0 HB2 ARG A 42 3.673 12.810 -3.066 1.00 1.56 H new ATOM 0 HB3 ARG A 42 5.312 13.430 -3.035 1.00 1.56 H new ATOM 0 HG2 ARG A 42 3.813 14.556 -4.713 1.00 1.84 H new ATOM 0 HG3 ARG A 42 5.285 13.896 -5.397 1.00 1.84 H new ATOM 0 HD2 ARG A 42 4.062 11.884 -6.146 1.00 1.95 H new ATOM 0 HD3 ARG A 42 2.589 12.488 -5.414 1.00 1.95 H new ATOM 0 HE ARG A 42 3.563 14.448 -7.263 1.00 1.93 H new ATOM 0 HH11 ARG A 42 2.206 11.173 -7.214 1.00 2.86 H new ATOM 0 HH12 ARG A 42 1.404 11.359 -8.777 1.00 2.86 H new ATOM 0 HH21 ARG A 42 2.515 14.676 -9.258 1.00 2.43 H new ATOM 0 HH22 ARG A 42 1.579 13.337 -9.930 1.00 2.43 H new ATOM 666 N GLU A 43 6.240 10.547 -1.896 1.00 1.02 N ATOM 667 CA GLU A 43 7.373 10.285 -1.012 1.00 1.15 C ATOM 668 C GLU A 43 7.992 8.926 -1.316 1.00 1.03 C ATOM 669 O GLU A 43 9.074 8.856 -1.903 1.00 1.43 O ATOM 670 CB GLU A 43 6.935 10.324 0.457 1.00 1.38 C ATOM 671 CG GLU A 43 6.301 11.636 0.884 1.00 1.70 C ATOM 672 CD GLU A 43 7.214 12.820 0.661 1.00 2.14 C ATOM 673 OE1 GLU A 43 8.196 12.960 1.413 1.00 2.40 O ATOM 674 OE2 GLU A 43 6.953 13.611 -0.270 1.00 2.63 O ATOM 0 H GLU A 43 5.350 10.169 -1.572 1.00 1.02 H new ATOM 0 HA GLU A 43 8.116 11.064 -1.186 1.00 1.15 H new ATOM 0 HB2 GLU A 43 6.225 9.516 0.634 1.00 1.38 H new ATOM 0 HB3 GLU A 43 7.802 10.130 1.088 1.00 1.38 H new ATOM 0 HG2 GLU A 43 5.375 11.786 0.329 1.00 1.70 H new ATOM 0 HG3 GLU A 43 6.035 11.580 1.939 1.00 1.70 H new ATOM 681 N GLN A 44 7.321 7.869 -0.842 1.00 0.74 N ATOM 682 CA GLN A 44 7.634 6.489 -1.237 1.00 0.80 C ATOM 683 C GLN A 44 8.068 6.433 -2.700 1.00 0.65 C ATOM 684 O GLN A 44 7.267 6.638 -3.612 1.00 0.70 O ATOM 685 CB GLN A 44 6.437 5.562 -0.999 1.00 0.97 C ATOM 686 CG GLN A 44 5.813 5.696 0.385 1.00 1.65 C ATOM 687 CD GLN A 44 6.814 5.586 1.528 1.00 2.74 C ATOM 688 OE1 GLN A 44 7.863 4.794 1.350 1.00 3.44 O flip ATOM 689 NE2 GLN A 44 6.631 6.204 2.575 1.00 3.29 N flip ATOM 0 H GLN A 44 6.550 7.944 -0.178 1.00 0.74 H new ATOM 0 HA GLN A 44 8.460 6.143 -0.616 1.00 0.80 H new ATOM 0 HB2 GLN A 44 5.675 5.769 -1.751 1.00 0.97 H new ATOM 0 HB3 GLN A 44 6.756 4.530 -1.144 1.00 0.97 H new ATOM 0 HG2 GLN A 44 5.305 6.658 0.452 1.00 1.65 H new ATOM 0 HG3 GLN A 44 5.052 4.925 0.506 1.00 1.65 H new ATOM 0 HE21 GLN A 44 5.813 6.804 2.677 1.00 3.29 H new ATOM 0 HE22 GLN A 44 7.298 6.116 3.342 1.00 3.29 H new ATOM 698 N PRO A 45 9.356 6.156 -2.928 1.00 0.69 N ATOM 699 CA PRO A 45 9.994 6.367 -4.222 1.00 0.75 C ATOM 700 C PRO A 45 9.735 5.260 -5.240 1.00 0.63 C ATOM 701 O PRO A 45 8.913 4.363 -5.031 1.00 0.61 O ATOM 702 CB PRO A 45 11.474 6.411 -3.859 1.00 0.96 C ATOM 703 CG PRO A 45 11.597 5.504 -2.681 1.00 1.08 C ATOM 704 CD PRO A 45 10.295 5.609 -1.930 1.00 0.87 C ATOM 0 HA PRO A 45 9.607 7.262 -4.710 1.00 0.75 H new ATOM 0 HB2 PRO A 45 12.096 6.072 -4.687 1.00 0.96 H new ATOM 0 HB3 PRO A 45 11.793 7.424 -3.615 1.00 0.96 H new ATOM 0 HG2 PRO A 45 11.782 4.478 -2.998 1.00 1.08 H new ATOM 0 HG3 PRO A 45 12.435 5.798 -2.049 1.00 1.08 H new ATOM 0 HD2 PRO A 45 9.966 4.637 -1.562 1.00 0.87 H new ATOM 0 HD3 PRO A 45 10.385 6.264 -1.064 1.00 0.87 H new ATOM 712 N GLU A 46 10.479 5.337 -6.338 1.00 0.63 N ATOM 713 CA GLU A 46 10.361 4.407 -7.450 1.00 0.62 C ATOM 714 C GLU A 46 10.796 3.000 -7.052 1.00 0.52 C ATOM 715 O GLU A 46 10.413 2.020 -7.691 1.00 0.54 O ATOM 716 CB GLU A 46 11.213 4.906 -8.615 1.00 0.73 C ATOM 717 CG GLU A 46 11.240 3.973 -9.808 1.00 0.80 C ATOM 718 CD GLU A 46 12.116 4.499 -10.922 1.00 1.16 C ATOM 719 OE1 GLU A 46 11.695 5.444 -11.619 1.00 1.64 O ATOM 720 OE2 GLU A 46 13.232 3.969 -11.107 1.00 1.48 O ATOM 0 H GLU A 46 11.188 6.056 -6.480 1.00 0.63 H new ATOM 0 HA GLU A 46 9.314 4.357 -7.748 1.00 0.62 H new ATOM 0 HB2 GLU A 46 10.837 5.877 -8.936 1.00 0.73 H new ATOM 0 HB3 GLU A 46 12.234 5.059 -8.265 1.00 0.73 H new ATOM 0 HG2 GLU A 46 11.602 2.994 -9.494 1.00 0.80 H new ATOM 0 HG3 GLU A 46 10.225 3.833 -10.181 1.00 0.80 H new ATOM 727 N HIS A 47 11.609 2.911 -6.006 1.00 0.48 N ATOM 728 CA HIS A 47 12.143 1.633 -5.545 1.00 0.47 C ATOM 729 C HIS A 47 11.027 0.596 -5.389 1.00 0.35 C ATOM 730 O HIS A 47 11.205 -0.577 -5.722 1.00 0.43 O ATOM 731 CB HIS A 47 12.880 1.816 -4.216 1.00 0.56 C ATOM 732 CG HIS A 47 14.007 0.851 -4.019 1.00 0.71 C ATOM 733 ND1 HIS A 47 15.122 1.139 -3.271 1.00 1.18 N ATOM 734 CD2 HIS A 47 14.201 -0.391 -4.510 1.00 0.71 C ATOM 735 CE1 HIS A 47 15.955 0.122 -3.315 1.00 1.22 C ATOM 736 NE2 HIS A 47 15.424 -0.826 -4.065 1.00 0.95 N ATOM 0 H HIS A 47 11.915 3.714 -5.457 1.00 0.48 H new ATOM 0 HA HIS A 47 12.845 1.269 -6.295 1.00 0.47 H new ATOM 0 HB2 HIS A 47 13.270 2.833 -4.163 1.00 0.56 H new ATOM 0 HB3 HIS A 47 12.169 1.704 -3.397 1.00 0.56 H new ATOM 0 HD2 HIS A 47 13.518 -0.942 -5.139 1.00 0.71 H new ATOM 0 HE1 HIS A 47 16.914 0.071 -2.820 1.00 1.22 H new ATOM 0 HE2 HIS A 47 15.850 -1.728 -4.277 1.00 0.95 H new ATOM 745 N LEU A 48 9.882 1.036 -4.883 1.00 0.25 N ATOM 746 CA LEU A 48 8.702 0.185 -4.808 1.00 0.21 C ATOM 747 C LEU A 48 7.587 0.769 -5.670 1.00 0.27 C ATOM 748 O LEU A 48 6.443 0.803 -5.251 1.00 0.31 O ATOM 749 CB LEU A 48 8.177 0.047 -3.365 1.00 0.26 C ATOM 750 CG LEU A 48 8.980 -0.826 -2.384 1.00 0.27 C ATOM 751 CD1 LEU A 48 9.313 -2.168 -3.018 1.00 0.28 C ATOM 752 CD2 LEU A 48 10.241 -0.107 -1.951 1.00 0.26 C ATOM 0 H LEU A 48 9.746 1.979 -4.518 1.00 0.25 H new ATOM 0 HA LEU A 48 8.996 -0.801 -5.167 1.00 0.21 H new ATOM 0 HB2 LEU A 48 8.105 1.048 -2.939 1.00 0.26 H new ATOM 0 HB3 LEU A 48 7.164 -0.352 -3.415 1.00 0.26 H new ATOM 0 HG LEU A 48 8.370 -1.010 -1.499 1.00 0.27 H new ATOM 0 HD11 LEU A 48 9.881 -2.773 -2.311 1.00 0.28 H new ATOM 0 HD12 LEU A 48 8.390 -2.686 -3.280 1.00 0.28 H new ATOM 0 HD13 LEU A 48 9.907 -2.008 -3.918 1.00 0.28 H new ATOM 0 HD21 LEU A 48 10.799 -0.736 -1.257 1.00 0.26 H new ATOM 0 HD22 LEU A 48 10.857 0.105 -2.825 1.00 0.26 H new ATOM 0 HD23 LEU A 48 9.976 0.829 -1.459 1.00 0.26 H new ATOM 764 N ARG A 49 7.918 1.245 -6.862 1.00 0.31 N ATOM 765 CA ARG A 49 6.917 1.839 -7.752 1.00 0.41 C ATOM 766 C ARG A 49 5.845 0.814 -8.130 1.00 0.41 C ATOM 767 O ARG A 49 4.644 1.021 -7.912 1.00 0.43 O ATOM 768 CB ARG A 49 7.593 2.376 -9.017 1.00 0.54 C ATOM 769 CG ARG A 49 6.656 3.154 -9.918 1.00 1.23 C ATOM 770 CD ARG A 49 6.114 4.377 -9.205 1.00 1.31 C ATOM 771 NE ARG A 49 5.025 5.006 -9.947 1.00 1.89 N ATOM 772 CZ ARG A 49 3.930 5.494 -9.371 1.00 2.35 C ATOM 773 NH1 ARG A 49 3.792 5.434 -8.056 1.00 2.52 N ATOM 774 NH2 ARG A 49 2.970 6.047 -10.103 1.00 3.17 N ATOM 0 H ARG A 49 8.866 1.234 -7.238 1.00 0.31 H new ATOM 0 HA ARG A 49 6.435 2.662 -7.223 1.00 0.41 H new ATOM 0 HB2 ARG A 49 8.425 3.019 -8.730 1.00 0.54 H new ATOM 0 HB3 ARG A 49 8.013 1.541 -9.577 1.00 0.54 H new ATOM 0 HG2 ARG A 49 7.183 3.459 -10.822 1.00 1.23 H new ATOM 0 HG3 ARG A 49 5.831 2.514 -10.231 1.00 1.23 H new ATOM 0 HD2 ARG A 49 5.760 4.092 -8.214 1.00 1.31 H new ATOM 0 HD3 ARG A 49 6.918 5.098 -9.061 1.00 1.31 H new ATOM 0 HE ARG A 49 5.109 5.075 -10.961 1.00 1.89 H new ATOM 0 HH11 ARG A 49 4.525 5.014 -7.485 1.00 2.52 H new ATOM 0 HH12 ARG A 49 2.952 5.808 -7.614 1.00 2.52 H new ATOM 0 HH21 ARG A 49 3.068 6.100 -11.117 1.00 3.17 H new ATOM 0 HH22 ARG A 49 2.134 6.418 -9.651 1.00 3.17 H new ATOM 788 N SER A 50 6.302 -0.290 -8.694 1.00 0.42 N ATOM 789 CA SER A 50 5.418 -1.379 -9.073 1.00 0.44 C ATOM 790 C SER A 50 4.754 -1.959 -7.834 1.00 0.37 C ATOM 791 O SER A 50 3.577 -2.285 -7.839 1.00 0.36 O ATOM 792 CB SER A 50 6.198 -2.454 -9.823 1.00 0.48 C ATOM 793 OG SER A 50 6.858 -1.890 -10.943 1.00 1.37 O ATOM 0 H SER A 50 7.287 -0.457 -8.901 1.00 0.42 H new ATOM 0 HA SER A 50 4.642 -0.997 -9.736 1.00 0.44 H new ATOM 0 HB2 SER A 50 6.927 -2.916 -9.157 1.00 0.48 H new ATOM 0 HB3 SER A 50 5.521 -3.243 -10.150 1.00 0.48 H new ATOM 0 HG SER A 50 7.357 -2.589 -11.415 1.00 1.37 H new ATOM 799 N TRP A 51 5.528 -2.046 -6.774 1.00 0.33 N ATOM 800 CA TRP A 51 5.059 -2.551 -5.493 1.00 0.28 C ATOM 801 C TRP A 51 4.009 -1.643 -4.868 1.00 0.29 C ATOM 802 O TRP A 51 3.047 -2.138 -4.305 1.00 0.30 O ATOM 803 CB TRP A 51 6.277 -2.730 -4.585 1.00 0.25 C ATOM 804 CG TRP A 51 6.027 -2.825 -3.118 1.00 0.23 C ATOM 805 CD1 TRP A 51 5.722 -1.847 -2.198 1.00 0.23 C ATOM 806 CD2 TRP A 51 6.195 -4.006 -2.392 1.00 0.23 C ATOM 807 NE1 TRP A 51 5.660 -2.398 -0.951 1.00 0.25 N ATOM 808 CE2 TRP A 51 5.951 -3.724 -1.049 1.00 0.24 C ATOM 809 CE3 TRP A 51 6.519 -5.291 -2.773 1.00 0.25 C ATOM 810 CZ2 TRP A 51 6.032 -4.684 -0.072 1.00 0.27 C ATOM 811 CZ3 TRP A 51 6.603 -6.251 -1.817 1.00 0.27 C ATOM 812 CH2 TRP A 51 6.363 -5.953 -0.466 1.00 0.28 C ATOM 0 H TRP A 51 6.509 -1.767 -6.773 1.00 0.33 H new ATOM 0 HA TRP A 51 4.561 -3.510 -5.636 1.00 0.28 H new ATOM 0 HB2 TRP A 51 6.801 -3.633 -4.897 1.00 0.25 H new ATOM 0 HB3 TRP A 51 6.953 -1.893 -4.759 1.00 0.25 H new ATOM 0 HD1 TRP A 51 5.557 -0.805 -2.428 1.00 0.23 H new ATOM 0 HE1 TRP A 51 5.434 -1.900 -0.090 1.00 0.25 H new ATOM 0 HE3 TRP A 51 6.702 -5.529 -3.810 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 5.843 -4.449 0.965 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 6.859 -7.261 -2.100 1.00 0.27 H new ATOM 0 HH2 TRP A 51 6.441 -6.736 0.273 1.00 0.28 H new ATOM 823 N PHE A 52 4.188 -0.331 -4.940 1.00 0.32 N ATOM 824 CA PHE A 52 3.158 0.584 -4.471 1.00 0.34 C ATOM 825 C PHE A 52 1.868 0.285 -5.209 1.00 0.35 C ATOM 826 O PHE A 52 0.810 0.163 -4.597 1.00 0.35 O ATOM 827 CB PHE A 52 3.566 2.047 -4.673 1.00 0.35 C ATOM 828 CG PHE A 52 2.696 3.018 -3.917 1.00 0.37 C ATOM 829 CD1 PHE A 52 2.892 3.247 -2.565 1.00 0.38 C ATOM 830 CD2 PHE A 52 1.684 3.707 -4.567 1.00 0.44 C ATOM 831 CE1 PHE A 52 2.095 4.145 -1.878 1.00 0.41 C ATOM 832 CE2 PHE A 52 0.884 4.605 -3.887 1.00 0.47 C ATOM 833 CZ PHE A 52 1.089 4.797 -2.507 1.00 0.44 C ATOM 0 H PHE A 52 5.024 0.118 -5.313 1.00 0.32 H new ATOM 0 HA PHE A 52 3.018 0.437 -3.400 1.00 0.34 H new ATOM 0 HB2 PHE A 52 4.601 2.175 -4.357 1.00 0.35 H new ATOM 0 HB3 PHE A 52 3.525 2.285 -5.736 1.00 0.35 H new ATOM 0 HD1 PHE A 52 3.675 2.719 -2.042 1.00 0.38 H new ATOM 0 HD2 PHE A 52 1.518 3.539 -5.621 1.00 0.44 H new ATOM 0 HE1 PHE A 52 2.277 4.328 -0.829 1.00 0.41 H new ATOM 0 HE2 PHE A 52 0.112 5.152 -4.407 1.00 0.47 H new ATOM 0 HZ PHE A 52 0.445 5.463 -1.952 1.00 0.44 H new ATOM 843 N ARG A 53 1.976 0.128 -6.528 1.00 0.38 N ATOM 844 CA ARG A 53 0.847 -0.319 -7.334 1.00 0.40 C ATOM 845 C ARG A 53 0.270 -1.612 -6.792 1.00 0.34 C ATOM 846 O ARG A 53 -0.903 -1.680 -6.440 1.00 0.31 O ATOM 847 CB ARG A 53 1.256 -0.578 -8.781 1.00 0.46 C ATOM 848 CG ARG A 53 1.085 0.613 -9.708 1.00 0.86 C ATOM 849 CD ARG A 53 1.465 0.267 -11.143 1.00 1.50 C ATOM 850 NE ARG A 53 2.869 -0.133 -11.272 1.00 2.07 N ATOM 851 CZ ARG A 53 3.520 -0.226 -12.441 1.00 2.80 C ATOM 852 NH1 ARG A 53 2.895 0.042 -13.584 1.00 3.09 N ATOM 853 NH2 ARG A 53 4.797 -0.595 -12.472 1.00 3.68 N ATOM 0 H ARG A 53 2.831 0.303 -7.056 1.00 0.38 H new ATOM 0 HA ARG A 53 0.107 0.481 -7.292 1.00 0.40 H new ATOM 0 HB2 ARG A 53 2.300 -0.890 -8.800 1.00 0.46 H new ATOM 0 HB3 ARG A 53 0.668 -1.410 -9.168 1.00 0.46 H new ATOM 0 HG2 ARG A 53 0.050 0.953 -9.677 1.00 0.86 H new ATOM 0 HG3 ARG A 53 1.703 1.440 -9.357 1.00 0.86 H new ATOM 0 HD2 ARG A 53 0.826 -0.541 -11.500 1.00 1.50 H new ATOM 0 HD3 ARG A 53 1.276 1.129 -11.783 1.00 1.50 H new ATOM 0 HE ARG A 53 3.383 -0.355 -10.419 1.00 2.07 H new ATOM 0 HH11 ARG A 53 1.914 0.321 -13.576 1.00 3.09 H new ATOM 0 HH12 ARG A 53 3.397 -0.031 -14.469 1.00 3.09 H new ATOM 0 HH21 ARG A 53 5.287 -0.809 -11.604 1.00 3.68 H new ATOM 0 HH22 ARG A 53 5.286 -0.664 -13.364 1.00 3.68 H new ATOM 867 N GLU A 54 1.111 -2.632 -6.724 1.00 0.33 N ATOM 868 CA GLU A 54 0.660 -3.974 -6.424 1.00 0.31 C ATOM 869 C GLU A 54 0.157 -4.090 -4.992 1.00 0.28 C ATOM 870 O GLU A 54 -0.678 -4.939 -4.675 1.00 0.28 O ATOM 871 CB GLU A 54 1.778 -4.986 -6.662 1.00 0.39 C ATOM 872 CG GLU A 54 2.283 -5.007 -8.092 1.00 1.11 C ATOM 873 CD GLU A 54 3.326 -6.077 -8.322 1.00 1.27 C ATOM 874 OE1 GLU A 54 2.954 -7.263 -8.420 1.00 1.64 O ATOM 875 OE2 GLU A 54 4.525 -5.739 -8.398 1.00 1.70 O ATOM 0 H GLU A 54 2.117 -2.550 -6.874 1.00 0.33 H new ATOM 0 HA GLU A 54 -0.170 -4.193 -7.096 1.00 0.31 H new ATOM 0 HB2 GLU A 54 2.610 -4.760 -5.995 1.00 0.39 H new ATOM 0 HB3 GLU A 54 1.419 -5.981 -6.398 1.00 0.39 H new ATOM 0 HG2 GLU A 54 1.444 -5.171 -8.768 1.00 1.11 H new ATOM 0 HG3 GLU A 54 2.706 -4.033 -8.339 1.00 1.11 H new ATOM 882 N ARG A 55 0.668 -3.239 -4.128 1.00 0.29 N ATOM 883 CA ARG A 55 0.267 -3.242 -2.748 1.00 0.31 C ATOM 884 C ARG A 55 -1.031 -2.473 -2.592 1.00 0.28 C ATOM 885 O ARG A 55 -1.868 -2.818 -1.756 1.00 0.28 O ATOM 886 CB ARG A 55 1.373 -2.660 -1.879 1.00 0.42 C ATOM 887 CG ARG A 55 1.208 -2.985 -0.417 1.00 0.95 C ATOM 888 CD ARG A 55 0.834 -4.449 -0.203 1.00 1.13 C ATOM 889 NE ARG A 55 1.782 -5.378 -0.814 1.00 1.01 N ATOM 890 CZ ARG A 55 2.600 -6.161 -0.120 1.00 1.16 C ATOM 891 NH1 ARG A 55 2.675 -6.038 1.200 1.00 1.83 N ATOM 892 NH2 ARG A 55 3.355 -7.049 -0.754 1.00 1.56 N ATOM 0 H ARG A 55 1.366 -2.534 -4.365 1.00 0.29 H new ATOM 0 HA ARG A 55 0.095 -4.267 -2.419 1.00 0.31 H new ATOM 0 HB2 ARG A 55 2.335 -3.039 -2.223 1.00 0.42 H new ATOM 0 HB3 ARG A 55 1.394 -1.577 -2.004 1.00 0.42 H new ATOM 0 HG2 ARG A 55 2.136 -2.765 0.112 1.00 0.95 H new ATOM 0 HG3 ARG A 55 0.437 -2.346 0.013 1.00 0.95 H new ATOM 0 HD2 ARG A 55 0.775 -4.650 0.867 1.00 1.13 H new ATOM 0 HD3 ARG A 55 -0.159 -4.628 -0.616 1.00 1.13 H new ATOM 0 HE ARG A 55 1.818 -5.428 -1.832 1.00 1.01 H new ATOM 0 HH11 ARG A 55 2.104 -5.342 1.681 1.00 1.83 H new ATOM 0 HH12 ARG A 55 3.303 -6.639 1.733 1.00 1.83 H new ATOM 0 HH21 ARG A 55 3.306 -7.128 -1.770 1.00 1.56 H new ATOM 0 HH22 ARG A 55 3.985 -7.653 -0.226 1.00 1.56 H new ATOM 906 N LEU A 56 -1.203 -1.436 -3.406 1.00 0.29 N ATOM 907 CA LEU A 56 -2.505 -0.810 -3.548 1.00 0.28 C ATOM 908 C LEU A 56 -3.485 -1.869 -4.023 1.00 0.26 C ATOM 909 O LEU A 56 -4.576 -1.996 -3.490 1.00 0.29 O ATOM 910 CB LEU A 56 -2.474 0.352 -4.550 1.00 0.31 C ATOM 911 CG LEU A 56 -1.673 1.588 -4.131 1.00 0.33 C ATOM 912 CD1 LEU A 56 -1.796 2.675 -5.191 1.00 0.37 C ATOM 913 CD2 LEU A 56 -2.152 2.104 -2.783 1.00 0.34 C ATOM 0 H LEU A 56 -0.463 -1.018 -3.970 1.00 0.29 H new ATOM 0 HA LEU A 56 -2.807 -0.398 -2.585 1.00 0.28 H new ATOM 0 HB2 LEU A 56 -2.065 -0.018 -5.490 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -3.501 0.660 -4.748 1.00 0.31 H new ATOM 0 HG LEU A 56 -0.624 1.307 -4.036 1.00 0.33 H new ATOM 0 HD11 LEU A 56 -1.223 3.550 -4.883 1.00 0.37 H new ATOM 0 HD12 LEU A 56 -1.410 2.303 -6.140 1.00 0.37 H new ATOM 0 HD13 LEU A 56 -2.844 2.951 -5.309 1.00 0.37 H new ATOM 0 HD21 LEU A 56 -1.571 2.982 -2.502 1.00 0.34 H new ATOM 0 HD22 LEU A 56 -3.206 2.373 -2.850 1.00 0.34 H new ATOM 0 HD23 LEU A 56 -2.023 1.327 -2.029 1.00 0.34 H new ATOM 925 N ILE A 57 -3.047 -2.662 -4.999 1.00 0.25 N ATOM 926 CA ILE A 57 -3.823 -3.756 -5.537 1.00 0.26 C ATOM 927 C ILE A 57 -4.370 -4.650 -4.419 1.00 0.27 C ATOM 928 O ILE A 57 -5.582 -4.811 -4.281 1.00 0.32 O ATOM 929 CB ILE A 57 -2.944 -4.577 -6.503 1.00 0.28 C ATOM 930 CG1 ILE A 57 -2.654 -3.770 -7.770 1.00 0.39 C ATOM 931 CG2 ILE A 57 -3.581 -5.902 -6.847 1.00 0.34 C ATOM 932 CD1 ILE A 57 -3.891 -3.427 -8.570 1.00 0.99 C ATOM 0 H ILE A 57 -2.132 -2.554 -5.437 1.00 0.25 H new ATOM 0 HA ILE A 57 -4.676 -3.348 -6.078 1.00 0.26 H new ATOM 0 HB ILE A 57 -2.002 -4.791 -5.998 1.00 0.28 H new ATOM 0 HG12 ILE A 57 -2.144 -2.847 -7.493 1.00 0.39 H new ATOM 0 HG13 ILE A 57 -1.969 -4.336 -8.402 1.00 0.39 H new ATOM 0 HG21 ILE A 57 -2.932 -6.451 -7.529 1.00 0.34 H new ATOM 0 HG22 ILE A 57 -3.726 -6.483 -5.936 1.00 0.34 H new ATOM 0 HG23 ILE A 57 -4.546 -5.729 -7.324 1.00 0.34 H new ATOM 0 HD11 ILE A 57 -3.606 -2.855 -9.453 1.00 0.99 H new ATOM 0 HD12 ILE A 57 -4.391 -4.345 -8.878 1.00 0.99 H new ATOM 0 HD13 ILE A 57 -4.568 -2.833 -7.956 1.00 0.99 H new ATOM 944 N ALA A 58 -3.470 -5.177 -3.598 1.00 0.28 N ATOM 945 CA ALA A 58 -3.842 -6.103 -2.531 1.00 0.34 C ATOM 946 C ALA A 58 -4.703 -5.437 -1.451 1.00 0.40 C ATOM 947 O ALA A 58 -5.662 -6.029 -0.963 1.00 0.48 O ATOM 948 CB ALA A 58 -2.593 -6.705 -1.907 1.00 0.40 C ATOM 0 H ALA A 58 -2.471 -4.978 -3.650 1.00 0.28 H new ATOM 0 HA ALA A 58 -4.445 -6.891 -2.982 1.00 0.34 H new ATOM 0 HB1 ALA A 58 -2.879 -7.394 -1.112 1.00 0.40 H new ATOM 0 HB2 ALA A 58 -2.029 -7.243 -2.669 1.00 0.40 H new ATOM 0 HB3 ALA A 58 -1.974 -5.910 -1.492 1.00 0.40 H new ATOM 954 N HIS A 59 -4.374 -4.201 -1.094 1.00 0.40 N ATOM 955 CA HIS A 59 -5.069 -3.513 -0.011 1.00 0.50 C ATOM 956 C HIS A 59 -6.424 -2.992 -0.477 1.00 0.55 C ATOM 957 O HIS A 59 -7.347 -2.849 0.321 1.00 0.65 O ATOM 958 CB HIS A 59 -4.224 -2.374 0.575 1.00 0.55 C ATOM 959 CG HIS A 59 -3.051 -2.836 1.396 1.00 0.64 C ATOM 960 ND1 HIS A 59 -3.173 -3.683 2.478 1.00 0.90 N ATOM 961 CD2 HIS A 59 -1.726 -2.568 1.286 1.00 0.73 C ATOM 962 CE1 HIS A 59 -1.980 -3.910 2.997 1.00 0.95 C ATOM 963 NE2 HIS A 59 -1.085 -3.248 2.294 1.00 0.82 N ATOM 0 H HIS A 59 -3.634 -3.656 -1.536 1.00 0.40 H new ATOM 0 HA HIS A 59 -5.234 -4.242 0.782 1.00 0.50 H new ATOM 0 HB2 HIS A 59 -3.859 -1.751 -0.241 1.00 0.55 H new ATOM 0 HB3 HIS A 59 -4.862 -1.745 1.196 1.00 0.55 H new ATOM 0 HD2 HIS A 59 -1.261 -1.937 0.543 1.00 0.73 H new ATOM 0 HE1 HIS A 59 -1.773 -4.534 3.854 1.00 0.95 H new ATOM 0 HE2 HIS A 59 -0.080 -3.241 2.469 1.00 0.82 H new ATOM 972 N ARG A 60 -6.548 -2.711 -1.767 1.00 0.52 N ATOM 973 CA ARG A 60 -7.839 -2.347 -2.331 1.00 0.64 C ATOM 974 C ARG A 60 -8.719 -3.579 -2.383 1.00 0.65 C ATOM 975 O ARG A 60 -9.919 -3.497 -2.143 1.00 0.78 O ATOM 976 CB ARG A 60 -7.713 -1.732 -3.727 1.00 0.73 C ATOM 977 CG ARG A 60 -6.966 -0.407 -3.750 1.00 1.22 C ATOM 978 CD ARG A 60 -7.095 0.291 -5.092 1.00 1.44 C ATOM 979 NE ARG A 60 -6.838 -0.599 -6.224 1.00 1.87 N ATOM 980 CZ ARG A 60 -6.386 -0.172 -7.403 1.00 2.56 C ATOM 981 NH1 ARG A 60 -6.046 1.102 -7.560 1.00 2.86 N ATOM 982 NH2 ARG A 60 -6.264 -1.015 -8.419 1.00 3.46 N ATOM 0 H ARG A 60 -5.778 -2.728 -2.436 1.00 0.52 H new ATOM 0 HA ARG A 60 -8.285 -1.587 -1.689 1.00 0.64 H new ATOM 0 HB2 ARG A 60 -7.201 -2.438 -4.380 1.00 0.73 H new ATOM 0 HB3 ARG A 60 -8.711 -1.583 -4.139 1.00 0.73 H new ATOM 0 HG2 ARG A 60 -7.353 0.242 -2.964 1.00 1.22 H new ATOM 0 HG3 ARG A 60 -5.912 -0.580 -3.530 1.00 1.22 H new ATOM 0 HD2 ARG A 60 -8.098 0.707 -5.184 1.00 1.44 H new ATOM 0 HD3 ARG A 60 -6.398 1.128 -5.129 1.00 1.44 H new ATOM 0 HE ARG A 60 -7.014 -1.597 -6.105 1.00 1.87 H new ATOM 0 HH11 ARG A 60 -6.131 1.752 -6.779 1.00 2.86 H new ATOM 0 HH12 ARG A 60 -5.700 1.430 -8.462 1.00 2.86 H new ATOM 0 HH21 ARG A 60 -6.517 -1.996 -8.301 1.00 3.46 H new ATOM 0 HH22 ARG A 60 -5.918 -0.682 -9.319 1.00 3.46 H new ATOM 996 N LEU A 61 -8.109 -4.725 -2.689 1.00 0.58 N ATOM 997 CA LEU A 61 -8.804 -6.002 -2.609 1.00 0.67 C ATOM 998 C LEU A 61 -9.259 -6.247 -1.179 1.00 0.70 C ATOM 999 O LEU A 61 -10.316 -6.830 -0.940 1.00 0.82 O ATOM 1000 CB LEU A 61 -7.904 -7.151 -3.081 1.00 0.70 C ATOM 1001 CG LEU A 61 -7.513 -7.121 -4.560 1.00 1.19 C ATOM 1002 CD1 LEU A 61 -6.591 -8.288 -4.886 1.00 1.83 C ATOM 1003 CD2 LEU A 61 -8.752 -7.150 -5.444 1.00 1.81 C ATOM 0 H LEU A 61 -7.138 -4.791 -2.993 1.00 0.58 H new ATOM 0 HA LEU A 61 -9.673 -5.964 -3.266 1.00 0.67 H new ATOM 0 HB2 LEU A 61 -6.993 -7.144 -2.483 1.00 0.70 H new ATOM 0 HB3 LEU A 61 -8.412 -8.094 -2.877 1.00 0.70 H new ATOM 0 HG LEU A 61 -6.978 -6.192 -4.758 1.00 1.19 H new ATOM 0 HD11 LEU A 61 -6.321 -8.254 -5.941 1.00 1.83 H new ATOM 0 HD12 LEU A 61 -5.689 -8.220 -4.278 1.00 1.83 H new ATOM 0 HD13 LEU A 61 -7.102 -9.227 -4.672 1.00 1.83 H new ATOM 0 HD21 LEU A 61 -8.452 -7.128 -6.492 1.00 1.81 H new ATOM 0 HD22 LEU A 61 -9.318 -8.061 -5.248 1.00 1.81 H new ATOM 0 HD23 LEU A 61 -9.375 -6.282 -5.227 1.00 1.81 H new ATOM 1015 N ALA A 62 -8.459 -5.784 -0.227 1.00 0.67 N ATOM 1016 CA ALA A 62 -8.841 -5.855 1.174 1.00 0.83 C ATOM 1017 C ALA A 62 -10.044 -4.954 1.456 1.00 0.94 C ATOM 1018 O ALA A 62 -11.026 -5.386 2.056 1.00 1.16 O ATOM 1019 CB ALA A 62 -7.670 -5.483 2.069 1.00 0.89 C ATOM 0 H ALA A 62 -7.548 -5.358 -0.399 1.00 0.67 H new ATOM 0 HA ALA A 62 -9.128 -6.883 1.396 1.00 0.83 H new ATOM 0 HB1 ALA A 62 -7.977 -5.542 3.113 1.00 0.89 H new ATOM 0 HB2 ALA A 62 -6.844 -6.173 1.894 1.00 0.89 H new ATOM 0 HB3 ALA A 62 -7.348 -4.467 1.843 1.00 0.89 H new ATOM 1025 N SER A 63 -9.977 -3.710 0.995 1.00 0.87 N ATOM 1026 CA SER A 63 -11.038 -2.738 1.256 1.00 1.05 C ATOM 1027 C SER A 63 -12.336 -3.077 0.502 1.00 1.16 C ATOM 1028 O SER A 63 -13.431 -2.770 0.965 1.00 1.33 O ATOM 1029 CB SER A 63 -10.549 -1.330 0.889 1.00 1.09 C ATOM 1030 OG SER A 63 -9.998 -1.305 -0.417 1.00 1.62 O ATOM 0 H SER A 63 -9.201 -3.349 0.439 1.00 0.87 H new ATOM 0 HA SER A 63 -11.273 -2.776 2.320 1.00 1.05 H new ATOM 0 HB2 SER A 63 -11.379 -0.626 0.950 1.00 1.09 H new ATOM 0 HB3 SER A 63 -9.799 -1.003 1.610 1.00 1.09 H new ATOM 0 HG SER A 63 -10.197 -2.150 -0.872 1.00 1.62 H new