USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 511 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 16 THR OG1 : rot -136:sc= -3.23! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.172 X(o=-0.17,f=-0.17) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.00043) USER MOD Single : A 34 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 105:sc= 0.56 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 30:sc= -0.032 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HE2:sc= -9.39! C(o=-9.4!,f=-9.5!) USER MOD Single : A 52 LYS NZ :NH3+ 145:sc= -0.505 (180deg=-1.53!) USER MOD Single : A 54 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00534) USER MOD Single : A 55 SER OG : rot 180:sc= 0.0433 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 30:sc= 0.733 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.41) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.636 1.846 7.296 1.00 2.13 N ATOM 203 CA GLY A 13 9.068 1.143 6.047 1.00 1.88 C ATOM 204 C GLY A 13 8.331 -0.194 5.911 1.00 1.34 C ATOM 205 O GLY A 13 7.998 -0.834 6.892 1.00 1.94 O ATOM 0 HA2 GLY A 13 8.863 1.770 5.179 1.00 1.88 H new ATOM 0 HA3 GLY A 13 10.144 0.973 6.070 1.00 1.88 H new ATOM 209 N GLY A 14 8.075 -0.615 4.697 1.00 1.36 N ATOM 210 CA GLY A 14 7.356 -1.909 4.474 1.00 1.29 C ATOM 211 C GLY A 14 5.977 -1.648 3.843 1.00 1.13 C ATOM 212 O GLY A 14 5.218 -2.568 3.599 1.00 1.29 O ATOM 0 H GLY A 14 8.334 -0.116 3.846 1.00 1.36 H new ATOM 0 HA2 GLY A 14 7.946 -2.554 3.823 1.00 1.29 H new ATOM 0 HA3 GLY A 14 7.237 -2.435 5.421 1.00 1.29 H new ATOM 216 N ILE A 15 5.649 -0.407 3.575 1.00 0.93 N ATOM 217 CA ILE A 15 4.333 -0.078 2.961 1.00 0.82 C ATOM 218 C ILE A 15 4.485 -0.023 1.449 1.00 0.73 C ATOM 219 O ILE A 15 3.892 -0.797 0.732 1.00 0.82 O ATOM 220 CB ILE A 15 3.846 1.274 3.464 1.00 0.71 C ATOM 221 CG1 ILE A 15 3.951 1.327 4.992 1.00 0.82 C ATOM 222 CG2 ILE A 15 2.391 1.443 3.062 1.00 0.75 C ATOM 223 CD1 ILE A 15 5.343 1.810 5.393 1.00 1.92 C ATOM 0 H ILE A 15 6.247 0.398 3.759 1.00 0.93 H new ATOM 0 HA ILE A 15 3.609 -0.845 3.235 1.00 0.82 H new ATOM 0 HB ILE A 15 4.456 2.068 3.034 1.00 0.71 H new ATOM 0 HG12 ILE A 15 3.192 1.997 5.396 1.00 0.82 H new ATOM 0 HG13 ILE A 15 3.762 0.340 5.414 1.00 0.82 H new ATOM 0 HG21 ILE A 15 2.026 2.407 3.415 1.00 0.75 H new ATOM 0 HG22 ILE A 15 2.306 1.398 1.976 1.00 0.75 H new ATOM 0 HG23 ILE A 15 1.796 0.645 3.506 1.00 0.75 H new ATOM 0 HD11 ILE A 15 5.416 1.847 6.480 1.00 1.92 H new ATOM 0 HD12 ILE A 15 6.093 1.123 5.002 1.00 1.92 H new ATOM 0 HD13 ILE A 15 5.515 2.805 4.984 1.00 1.92 H new ATOM 235 N THR A 16 5.276 0.898 0.968 1.00 0.61 N ATOM 236 CA THR A 16 5.475 1.020 -0.505 1.00 0.59 C ATOM 237 C THR A 16 6.315 -0.157 -1.012 1.00 0.54 C ATOM 238 O THR A 16 6.224 -0.537 -2.163 1.00 0.53 O ATOM 239 CB THR A 16 6.184 2.339 -0.847 1.00 0.74 C ATOM 240 OG1 THR A 16 6.627 2.297 -2.196 1.00 0.74 O ATOM 241 CG2 THR A 16 7.387 2.548 0.074 1.00 0.91 C ATOM 0 H THR A 16 5.794 1.572 1.532 1.00 0.61 H new ATOM 0 HA THR A 16 4.498 1.010 -0.989 1.00 0.59 H new ATOM 0 HB THR A 16 5.485 3.164 -0.710 1.00 0.74 H new ATOM 0 HG1 THR A 16 7.540 2.649 -2.252 1.00 0.74 H new ATOM 0 HG21 THR A 16 7.880 3.486 -0.179 1.00 0.91 H new ATOM 0 HG22 THR A 16 7.050 2.583 1.110 1.00 0.91 H new ATOM 0 HG23 THR A 16 8.089 1.724 -0.052 1.00 0.91 H new ATOM 249 N ASP A 17 7.133 -0.732 -0.168 1.00 0.62 N ATOM 250 CA ASP A 17 7.981 -1.880 -0.604 1.00 0.69 C ATOM 251 C ASP A 17 7.111 -3.127 -0.781 1.00 0.62 C ATOM 252 O ASP A 17 7.121 -3.758 -1.822 1.00 0.67 O ATOM 253 CB ASP A 17 9.053 -2.152 0.453 1.00 0.87 C ATOM 254 CG ASP A 17 10.135 -1.073 0.375 1.00 2.01 C ATOM 255 OD1 ASP A 17 9.778 0.091 0.305 1.00 3.37 O ATOM 256 OD2 ASP A 17 11.301 -1.432 0.384 1.00 2.39 O ATOM 0 H ASP A 17 7.250 -0.455 0.807 1.00 0.62 H new ATOM 0 HA ASP A 17 8.458 -1.636 -1.553 1.00 0.69 H new ATOM 0 HB2 ASP A 17 8.605 -2.161 1.447 1.00 0.87 H new ATOM 0 HB3 ASP A 17 9.494 -3.136 0.294 1.00 0.87 H new ATOM 261 N MET A 18 6.367 -3.491 0.232 1.00 0.60 N ATOM 262 CA MET A 18 5.503 -4.704 0.139 1.00 0.62 C ATOM 263 C MET A 18 4.220 -4.399 -0.651 1.00 0.55 C ATOM 264 O MET A 18 3.511 -5.308 -1.052 1.00 0.61 O ATOM 265 CB MET A 18 5.131 -5.169 1.548 1.00 0.76 C ATOM 266 CG MET A 18 6.259 -6.034 2.115 1.00 1.50 C ATOM 267 SD MET A 18 6.295 -7.624 1.249 1.00 2.60 S ATOM 268 CE MET A 18 7.278 -8.525 2.472 1.00 2.61 C ATOM 0 H MET A 18 6.321 -2.997 1.123 1.00 0.60 H new ATOM 0 HA MET A 18 6.055 -5.487 -0.381 1.00 0.62 H new ATOM 0 HB2 MET A 18 4.960 -4.307 2.193 1.00 0.76 H new ATOM 0 HB3 MET A 18 4.201 -5.737 1.521 1.00 0.76 H new ATOM 0 HG2 MET A 18 7.215 -5.524 2.001 1.00 1.50 H new ATOM 0 HG3 MET A 18 6.108 -6.193 3.183 1.00 1.50 H new ATOM 0 HE1 MET A 18 7.426 -9.551 2.135 1.00 2.61 H new ATOM 0 HE2 MET A 18 8.246 -8.039 2.590 1.00 2.61 H new ATOM 0 HE3 MET A 18 6.755 -8.529 3.428 1.00 2.61 H new ATOM 278 N LEU A 19 3.920 -3.143 -0.900 1.00 0.49 N ATOM 279 CA LEU A 19 2.691 -2.815 -1.681 1.00 0.54 C ATOM 280 C LEU A 19 3.043 -2.879 -3.165 1.00 0.53 C ATOM 281 O LEU A 19 2.242 -3.268 -3.992 1.00 0.61 O ATOM 282 CB LEU A 19 2.178 -1.413 -1.330 1.00 0.66 C ATOM 283 CG LEU A 19 0.861 -1.155 -2.073 1.00 0.98 C ATOM 284 CD1 LEU A 19 -0.207 -2.140 -1.587 1.00 2.53 C ATOM 285 CD2 LEU A 19 0.384 0.273 -1.801 1.00 1.73 C ATOM 0 H LEU A 19 4.471 -2.340 -0.597 1.00 0.49 H new ATOM 0 HA LEU A 19 1.904 -3.529 -1.440 1.00 0.54 H new ATOM 0 HB2 LEU A 19 2.025 -1.328 -0.254 1.00 0.66 H new ATOM 0 HB3 LEU A 19 2.918 -0.662 -1.607 1.00 0.66 H new ATOM 0 HG LEU A 19 1.025 -1.288 -3.142 1.00 0.98 H new ATOM 0 HD11 LEU A 19 -1.141 -1.954 -2.117 1.00 2.53 H new ATOM 0 HD12 LEU A 19 0.124 -3.160 -1.781 1.00 2.53 H new ATOM 0 HD13 LEU A 19 -0.364 -2.007 -0.517 1.00 2.53 H new ATOM 0 HD21 LEU A 19 -0.552 0.451 -2.331 1.00 1.73 H new ATOM 0 HD22 LEU A 19 0.226 0.406 -0.731 1.00 1.73 H new ATOM 0 HD23 LEU A 19 1.137 0.980 -2.147 1.00 1.73 H new ATOM 297 N VAL A 20 4.253 -2.509 -3.495 1.00 0.50 N ATOM 298 CA VAL A 20 4.703 -2.550 -4.911 1.00 0.60 C ATOM 299 C VAL A 20 5.090 -3.992 -5.283 1.00 0.55 C ATOM 300 O VAL A 20 5.148 -4.337 -6.447 1.00 0.63 O ATOM 301 CB VAL A 20 5.908 -1.614 -5.074 1.00 0.75 C ATOM 302 CG1 VAL A 20 6.433 -1.676 -6.509 1.00 0.95 C ATOM 303 CG2 VAL A 20 5.477 -0.179 -4.761 1.00 0.86 C ATOM 0 H VAL A 20 4.954 -2.177 -2.833 1.00 0.50 H new ATOM 0 HA VAL A 20 3.901 -2.222 -5.572 1.00 0.60 H new ATOM 0 HB VAL A 20 6.697 -1.927 -4.390 1.00 0.75 H new ATOM 0 HG11 VAL A 20 7.288 -1.008 -6.613 1.00 0.95 H new ATOM 0 HG12 VAL A 20 6.739 -2.696 -6.741 1.00 0.95 H new ATOM 0 HG13 VAL A 20 5.646 -1.368 -7.198 1.00 0.95 H new ATOM 0 HG21 VAL A 20 6.330 0.490 -4.875 1.00 0.86 H new ATOM 0 HG22 VAL A 20 4.686 0.121 -5.448 1.00 0.86 H new ATOM 0 HG23 VAL A 20 5.108 -0.125 -3.737 1.00 0.86 H new ATOM 313 N GLU A 21 5.352 -4.835 -4.308 1.00 0.55 N ATOM 314 CA GLU A 21 5.722 -6.250 -4.614 1.00 0.66 C ATOM 315 C GLU A 21 4.456 -7.023 -4.990 1.00 0.60 C ATOM 316 O GLU A 21 4.391 -7.675 -6.021 1.00 0.62 O ATOM 317 CB GLU A 21 6.364 -6.890 -3.379 1.00 0.88 C ATOM 318 CG GLU A 21 7.886 -6.781 -3.480 1.00 1.99 C ATOM 319 CD GLU A 21 8.532 -7.942 -2.720 1.00 2.29 C ATOM 320 OE1 GLU A 21 8.418 -9.063 -3.184 1.00 2.51 O ATOM 321 OE2 GLU A 21 9.131 -7.688 -1.687 1.00 3.42 O ATOM 0 H GLU A 21 5.325 -4.601 -3.316 1.00 0.55 H new ATOM 0 HA GLU A 21 6.431 -6.276 -5.441 1.00 0.66 H new ATOM 0 HB2 GLU A 21 6.013 -6.393 -2.475 1.00 0.88 H new ATOM 0 HB3 GLU A 21 6.068 -7.936 -3.303 1.00 0.88 H new ATOM 0 HG2 GLU A 21 8.194 -6.800 -4.525 1.00 1.99 H new ATOM 0 HG3 GLU A 21 8.221 -5.830 -3.066 1.00 1.99 H new ATOM 328 N LEU A 22 3.437 -6.940 -4.167 1.00 0.76 N ATOM 329 CA LEU A 22 2.161 -7.653 -4.473 1.00 0.96 C ATOM 330 C LEU A 22 1.609 -7.088 -5.797 1.00 0.87 C ATOM 331 O LEU A 22 1.044 -7.806 -6.598 1.00 0.89 O ATOM 332 CB LEU A 22 1.213 -7.502 -3.236 1.00 1.54 C ATOM 333 CG LEU A 22 -0.219 -7.002 -3.547 1.00 1.14 C ATOM 334 CD1 LEU A 22 -0.181 -5.558 -4.053 1.00 2.23 C ATOM 335 CD2 LEU A 22 -0.907 -7.911 -4.576 1.00 1.53 C ATOM 0 H LEU A 22 3.437 -6.408 -3.297 1.00 0.76 H new ATOM 0 HA LEU A 22 2.285 -8.725 -4.628 1.00 0.96 H new ATOM 0 HB2 LEU A 22 1.141 -8.468 -2.736 1.00 1.54 H new ATOM 0 HB3 LEU A 22 1.674 -6.812 -2.530 1.00 1.54 H new ATOM 0 HG LEU A 22 -0.798 -7.035 -2.624 1.00 1.14 H new ATOM 0 HD11 LEU A 22 -1.195 -5.221 -4.267 1.00 2.23 H new ATOM 0 HD12 LEU A 22 0.261 -4.917 -3.290 1.00 2.23 H new ATOM 0 HD13 LEU A 22 0.418 -5.507 -4.962 1.00 2.23 H new ATOM 0 HD21 LEU A 22 -1.911 -7.538 -4.777 1.00 1.53 H new ATOM 0 HD22 LEU A 22 -0.330 -7.916 -5.501 1.00 1.53 H new ATOM 0 HD23 LEU A 22 -0.969 -8.925 -4.182 1.00 1.53 H new ATOM 347 N ALA A 23 1.807 -5.817 -6.044 1.00 0.95 N ATOM 348 CA ALA A 23 1.332 -5.220 -7.329 1.00 1.20 C ATOM 349 C ALA A 23 2.267 -5.677 -8.454 1.00 1.13 C ATOM 350 O ALA A 23 1.872 -5.787 -9.598 1.00 1.35 O ATOM 351 CB ALA A 23 1.352 -3.694 -7.229 1.00 1.49 C ATOM 0 H ALA A 23 2.276 -5.168 -5.412 1.00 0.95 H new ATOM 0 HA ALA A 23 0.312 -5.545 -7.536 1.00 1.20 H new ATOM 0 HB1 ALA A 23 1.005 -3.263 -8.168 1.00 1.49 H new ATOM 0 HB2 ALA A 23 0.697 -3.374 -6.419 1.00 1.49 H new ATOM 0 HB3 ALA A 23 2.369 -3.356 -7.029 1.00 1.49 H new ATOM 357 N ASN A 24 3.499 -5.972 -8.122 1.00 0.95 N ATOM 358 CA ASN A 24 4.471 -6.453 -9.137 1.00 1.15 C ATOM 359 C ASN A 24 4.144 -7.905 -9.512 1.00 1.09 C ATOM 360 O ASN A 24 4.726 -8.441 -10.433 1.00 1.36 O ATOM 361 CB ASN A 24 5.887 -6.381 -8.562 1.00 1.21 C ATOM 362 CG ASN A 24 6.900 -6.737 -9.653 1.00 1.55 C ATOM 363 OD1 ASN A 24 7.498 -7.794 -9.621 1.00 2.21 O ATOM 364 ND2 ASN A 24 7.116 -5.894 -10.626 1.00 3.00 N ATOM 0 H ASN A 24 3.873 -5.897 -7.176 1.00 0.95 H new ATOM 0 HA ASN A 24 4.408 -5.826 -10.026 1.00 1.15 H new ATOM 0 HB2 ASN A 24 6.085 -5.380 -8.180 1.00 1.21 H new ATOM 0 HB3 ASN A 24 5.985 -7.068 -7.722 1.00 1.21 H new ATOM 0 HD21 ASN A 24 7.787 -6.123 -11.359 1.00 3.00 H new ATOM 0 HD22 ASN A 24 6.614 -5.007 -10.653 1.00 3.00 H new ATOM 371 N PHE A 25 3.210 -8.536 -8.797 1.00 0.85 N ATOM 372 CA PHE A 25 2.784 -9.961 -9.071 1.00 0.87 C ATOM 373 C PHE A 25 2.942 -10.325 -10.556 1.00 1.05 C ATOM 374 O PHE A 25 3.576 -11.301 -10.905 1.00 1.31 O ATOM 375 CB PHE A 25 1.298 -10.091 -8.684 1.00 0.77 C ATOM 376 CG PHE A 25 1.128 -10.974 -7.468 1.00 0.84 C ATOM 377 CD1 PHE A 25 1.771 -12.213 -7.398 1.00 2.02 C ATOM 378 CD2 PHE A 25 0.305 -10.556 -6.417 1.00 2.10 C ATOM 379 CE1 PHE A 25 1.593 -13.030 -6.277 1.00 2.29 C ATOM 380 CE2 PHE A 25 0.126 -11.368 -5.297 1.00 2.11 C ATOM 381 CZ PHE A 25 0.771 -12.608 -5.225 1.00 1.38 C ATOM 0 H PHE A 25 2.717 -8.103 -8.016 1.00 0.85 H new ATOM 0 HA PHE A 25 3.414 -10.636 -8.491 1.00 0.87 H new ATOM 0 HB2 PHE A 25 0.884 -9.103 -8.481 1.00 0.77 H new ATOM 0 HB3 PHE A 25 0.736 -10.506 -9.520 1.00 0.77 H new ATOM 0 HD1 PHE A 25 2.405 -12.539 -8.209 1.00 2.02 H new ATOM 0 HD2 PHE A 25 -0.194 -9.600 -6.473 1.00 2.10 H new ATOM 0 HE1 PHE A 25 2.090 -13.987 -6.223 1.00 2.29 H new ATOM 0 HE2 PHE A 25 -0.509 -11.041 -4.487 1.00 2.11 H new ATOM 0 HZ PHE A 25 0.635 -13.239 -4.359 1.00 1.38 H new ATOM 391 N GLU A 26 2.385 -9.523 -11.421 1.00 1.15 N ATOM 392 CA GLU A 26 2.499 -9.783 -12.893 1.00 1.38 C ATOM 393 C GLU A 26 2.036 -11.210 -13.240 1.00 1.28 C ATOM 394 O GLU A 26 2.399 -11.747 -14.270 1.00 1.61 O ATOM 395 CB GLU A 26 3.957 -9.610 -13.322 1.00 1.73 C ATOM 396 CG GLU A 26 4.197 -8.158 -13.744 1.00 2.67 C ATOM 397 CD GLU A 26 3.728 -7.960 -15.186 1.00 3.72 C ATOM 398 OE1 GLU A 26 2.579 -8.266 -15.461 1.00 4.85 O ATOM 399 OE2 GLU A 26 4.525 -7.507 -15.991 1.00 4.25 O ATOM 0 H GLU A 26 1.850 -8.690 -11.173 1.00 1.15 H new ATOM 0 HA GLU A 26 1.861 -9.074 -13.420 1.00 1.38 H new ATOM 0 HB2 GLU A 26 4.623 -9.876 -12.501 1.00 1.73 H new ATOM 0 HB3 GLU A 26 4.186 -10.283 -14.149 1.00 1.73 H new ATOM 0 HG2 GLU A 26 3.659 -7.482 -13.080 1.00 2.67 H new ATOM 0 HG3 GLU A 26 5.256 -7.914 -13.658 1.00 2.67 H new ATOM 406 N LYS A 27 1.234 -11.821 -12.400 1.00 1.11 N ATOM 407 CA LYS A 27 0.742 -13.207 -12.697 1.00 1.21 C ATOM 408 C LYS A 27 -0.551 -13.468 -11.918 1.00 1.29 C ATOM 409 O LYS A 27 -1.610 -13.609 -12.502 1.00 1.51 O ATOM 410 CB LYS A 27 1.799 -14.274 -12.337 1.00 1.54 C ATOM 411 CG LYS A 27 2.629 -13.857 -11.109 1.00 3.02 C ATOM 412 CD LYS A 27 2.696 -15.015 -10.109 1.00 3.73 C ATOM 413 CE LYS A 27 3.474 -16.179 -10.726 1.00 3.86 C ATOM 414 NZ LYS A 27 4.086 -16.998 -9.642 1.00 5.14 N ATOM 0 H LYS A 27 0.899 -11.422 -11.523 1.00 1.11 H new ATOM 0 HA LYS A 27 0.550 -13.278 -13.768 1.00 1.21 H new ATOM 0 HB2 LYS A 27 1.304 -15.224 -12.137 1.00 1.54 H new ATOM 0 HB3 LYS A 27 2.461 -14.433 -13.188 1.00 1.54 H new ATOM 0 HG2 LYS A 27 3.635 -13.573 -11.418 1.00 3.02 H new ATOM 0 HG3 LYS A 27 2.182 -12.982 -10.637 1.00 3.02 H new ATOM 0 HD2 LYS A 27 3.180 -14.687 -9.189 1.00 3.73 H new ATOM 0 HD3 LYS A 27 1.690 -15.337 -9.842 1.00 3.73 H new ATOM 0 HE2 LYS A 27 2.808 -16.795 -11.330 1.00 3.86 H new ATOM 0 HE3 LYS A 27 4.249 -15.800 -11.392 1.00 3.86 H new ATOM 0 HZ1 LYS A 27 4.615 -17.789 -10.061 1.00 5.14 H new ATOM 0 HZ2 LYS A 27 4.733 -16.406 -9.083 1.00 5.14 H new ATOM 0 HZ3 LYS A 27 3.337 -17.371 -9.024 1.00 5.14 H new ATOM 428 N ASN A 28 -0.483 -13.519 -10.610 1.00 1.39 N ATOM 429 CA ASN A 28 -1.715 -13.750 -9.805 1.00 1.78 C ATOM 430 C ASN A 28 -2.624 -12.530 -9.945 1.00 1.71 C ATOM 431 O ASN A 28 -3.835 -12.638 -9.922 1.00 2.14 O ATOM 432 CB ASN A 28 -1.338 -13.943 -8.334 1.00 1.99 C ATOM 433 CG ASN A 28 -2.575 -14.374 -7.542 1.00 2.67 C ATOM 434 OD1 ASN A 28 -2.901 -13.781 -6.534 1.00 3.73 O ATOM 435 ND2 ASN A 28 -3.281 -15.389 -7.959 1.00 2.82 N ATOM 0 H ASN A 28 0.374 -13.410 -10.068 1.00 1.39 H new ATOM 0 HA ASN A 28 -2.231 -14.642 -10.160 1.00 1.78 H new ATOM 0 HB2 ASN A 28 -0.555 -14.696 -8.244 1.00 1.99 H new ATOM 0 HB3 ASN A 28 -0.937 -13.015 -7.926 1.00 1.99 H new ATOM 0 HD21 ASN A 28 -4.107 -15.684 -7.438 1.00 2.82 H new ATOM 0 HD22 ASN A 28 -3.007 -15.887 -8.806 1.00 2.82 H new ATOM 442 N VAL A 29 -2.039 -11.368 -10.101 1.00 1.44 N ATOM 443 CA VAL A 29 -2.846 -10.128 -10.257 1.00 1.65 C ATOM 444 C VAL A 29 -2.823 -9.697 -11.731 1.00 2.10 C ATOM 445 O VAL A 29 -2.995 -8.537 -12.056 1.00 2.55 O ATOM 446 CB VAL A 29 -2.241 -9.038 -9.363 1.00 1.23 C ATOM 447 CG1 VAL A 29 -3.075 -7.766 -9.450 1.00 1.60 C ATOM 448 CG2 VAL A 29 -2.248 -9.524 -7.917 1.00 1.11 C ATOM 0 H VAL A 29 -1.029 -11.229 -10.127 1.00 1.44 H new ATOM 0 HA VAL A 29 -3.881 -10.299 -9.961 1.00 1.65 H new ATOM 0 HB VAL A 29 -1.224 -8.829 -9.694 1.00 1.23 H new ATOM 0 HG11 VAL A 29 -2.637 -6.999 -8.812 1.00 1.60 H new ATOM 0 HG12 VAL A 29 -3.093 -7.413 -10.481 1.00 1.60 H new ATOM 0 HG13 VAL A 29 -4.093 -7.975 -9.120 1.00 1.60 H new ATOM 0 HG21 VAL A 29 -1.820 -8.756 -7.273 1.00 1.11 H new ATOM 0 HG22 VAL A 29 -3.273 -9.728 -7.607 1.00 1.11 H new ATOM 0 HG23 VAL A 29 -1.656 -10.436 -7.837 1.00 1.11 H new ATOM 496 N ILE A 33 -6.727 -6.561 -13.505 1.00 2.19 N ATOM 497 CA ILE A 33 -6.049 -5.235 -13.532 1.00 1.59 C ATOM 498 C ILE A 33 -6.813 -4.242 -12.632 1.00 1.93 C ATOM 499 O ILE A 33 -6.222 -3.383 -12.012 1.00 2.94 O ATOM 500 CB ILE A 33 -5.941 -4.770 -15.017 1.00 2.78 C ATOM 501 CG1 ILE A 33 -4.465 -4.546 -15.376 1.00 3.26 C ATOM 502 CG2 ILE A 33 -6.726 -3.479 -15.299 1.00 4.62 C ATOM 503 CD1 ILE A 33 -3.689 -5.860 -15.229 1.00 2.78 C ATOM 0 HA ILE A 33 -5.038 -5.294 -13.130 1.00 1.59 H new ATOM 0 HB ILE A 33 -6.378 -5.558 -15.630 1.00 2.78 H new ATOM 0 HG12 ILE A 33 -4.382 -4.177 -16.398 1.00 3.26 H new ATOM 0 HG13 ILE A 33 -4.035 -3.784 -14.726 1.00 3.26 H new ATOM 0 HG21 ILE A 33 -6.613 -3.206 -16.348 1.00 4.62 H new ATOM 0 HG22 ILE A 33 -7.781 -3.639 -15.078 1.00 4.62 H new ATOM 0 HG23 ILE A 33 -6.342 -2.675 -14.671 1.00 4.62 H new ATOM 0 HD11 ILE A 33 -2.642 -5.695 -15.485 1.00 2.78 H new ATOM 0 HD12 ILE A 33 -3.760 -6.211 -14.200 1.00 2.78 H new ATOM 0 HD13 ILE A 33 -4.112 -6.609 -15.898 1.00 2.78 H new ATOM 515 N HIS A 34 -8.115 -4.360 -12.557 1.00 1.74 N ATOM 516 CA HIS A 34 -8.918 -3.425 -11.685 1.00 2.02 C ATOM 517 C HIS A 34 -8.352 -3.447 -10.258 1.00 1.58 C ATOM 518 O HIS A 34 -8.325 -2.440 -9.576 1.00 1.94 O ATOM 519 CB HIS A 34 -10.411 -3.820 -11.656 1.00 2.59 C ATOM 520 CG HIS A 34 -10.577 -5.318 -11.716 1.00 2.52 C ATOM 521 ND1 HIS A 34 -10.666 -5.994 -12.921 1.00 3.58 N ATOM 522 CD2 HIS A 34 -10.651 -6.278 -10.739 1.00 2.73 C ATOM 523 CE1 HIS A 34 -10.781 -7.302 -12.645 1.00 3.71 C ATOM 524 NE2 HIS A 34 -10.779 -7.533 -11.328 1.00 3.08 N ATOM 0 H HIS A 34 -8.663 -5.060 -13.058 1.00 1.74 H new ATOM 0 HA HIS A 34 -8.843 -2.421 -12.103 1.00 2.02 H new ATOM 0 HB2 HIS A 34 -10.875 -3.436 -10.747 1.00 2.59 H new ATOM 0 HB3 HIS A 34 -10.929 -3.360 -12.497 1.00 2.59 H new ATOM 0 HD2 HIS A 34 -10.615 -6.089 -9.676 1.00 2.73 H new ATOM 0 HE1 HIS A 34 -10.865 -8.074 -13.395 1.00 3.71 H new ATOM 0 HE2 HIS A 34 -10.855 -8.434 -10.857 1.00 3.08 H new ATOM 532 N LYS A 35 -7.877 -4.585 -9.820 1.00 1.16 N ATOM 533 CA LYS A 35 -7.280 -4.684 -8.455 1.00 0.94 C ATOM 534 C LYS A 35 -5.806 -4.268 -8.525 1.00 0.77 C ATOM 535 O LYS A 35 -5.238 -3.787 -7.564 1.00 0.80 O ATOM 536 CB LYS A 35 -7.378 -6.127 -7.955 1.00 1.25 C ATOM 537 CG LYS A 35 -8.836 -6.586 -7.998 1.00 2.02 C ATOM 538 CD LYS A 35 -9.094 -7.576 -6.859 1.00 2.16 C ATOM 539 CE LYS A 35 -10.102 -8.633 -7.317 1.00 3.24 C ATOM 540 NZ LYS A 35 -9.766 -9.942 -6.691 1.00 3.76 N ATOM 0 H LYS A 35 -7.877 -5.455 -10.353 1.00 1.16 H new ATOM 0 HA LYS A 35 -7.818 -4.029 -7.770 1.00 0.94 H new ATOM 0 HB2 LYS A 35 -6.762 -6.780 -8.574 1.00 1.25 H new ATOM 0 HB3 LYS A 35 -6.994 -6.197 -6.937 1.00 1.25 H new ATOM 0 HG2 LYS A 35 -9.501 -5.728 -7.906 1.00 2.02 H new ATOM 0 HG3 LYS A 35 -9.052 -7.055 -8.958 1.00 2.02 H new ATOM 0 HD2 LYS A 35 -8.161 -8.054 -6.560 1.00 2.16 H new ATOM 0 HD3 LYS A 35 -9.476 -7.049 -5.985 1.00 2.16 H new ATOM 0 HE2 LYS A 35 -11.112 -8.333 -7.038 1.00 3.24 H new ATOM 0 HE3 LYS A 35 -10.084 -8.722 -8.403 1.00 3.24 H new ATOM 0 HZ1 LYS A 35 -10.450 -10.661 -7.001 1.00 3.76 H new ATOM 0 HZ2 LYS A 35 -8.808 -10.228 -6.978 1.00 3.76 H new ATOM 0 HZ3 LYS A 35 -9.804 -9.852 -5.656 1.00 3.76 H new ATOM 554 N TYR A 36 -5.188 -4.455 -9.666 1.00 0.74 N ATOM 555 CA TYR A 36 -3.752 -4.082 -9.842 1.00 0.69 C ATOM 556 C TYR A 36 -3.547 -2.591 -9.522 1.00 0.63 C ATOM 557 O TYR A 36 -2.704 -2.231 -8.723 1.00 0.72 O ATOM 558 CB TYR A 36 -3.370 -4.352 -11.301 1.00 0.84 C ATOM 559 CG TYR A 36 -1.871 -4.395 -11.460 1.00 0.88 C ATOM 560 CD1 TYR A 36 -1.114 -3.230 -11.297 1.00 1.86 C ATOM 561 CD2 TYR A 36 -1.238 -5.600 -11.792 1.00 2.18 C ATOM 562 CE1 TYR A 36 0.274 -3.268 -11.461 1.00 1.90 C ATOM 563 CE2 TYR A 36 0.150 -5.639 -11.958 1.00 2.62 C ATOM 564 CZ TYR A 36 0.907 -4.472 -11.792 1.00 1.74 C ATOM 565 OH TYR A 36 2.277 -4.510 -11.957 1.00 2.27 O ATOM 0 H TYR A 36 -5.626 -4.857 -10.495 1.00 0.74 H new ATOM 0 HA TYR A 36 -3.128 -4.668 -9.167 1.00 0.69 H new ATOM 0 HB2 TYR A 36 -3.803 -5.298 -11.626 1.00 0.84 H new ATOM 0 HB3 TYR A 36 -3.786 -3.574 -11.941 1.00 0.84 H new ATOM 0 HD1 TYR A 36 -1.602 -2.300 -11.044 1.00 1.86 H new ATOM 0 HD2 TYR A 36 -1.822 -6.499 -11.920 1.00 2.18 H new ATOM 0 HE1 TYR A 36 0.858 -2.369 -11.332 1.00 1.90 H new ATOM 0 HE2 TYR A 36 0.638 -6.568 -12.214 1.00 2.62 H new ATOM 0 HH TYR A 36 2.688 -4.944 -11.180 1.00 2.27 H new ATOM 575 N ASN A 37 -4.311 -1.728 -10.147 1.00 0.66 N ATOM 576 CA ASN A 37 -4.170 -0.260 -9.898 1.00 0.65 C ATOM 577 C ASN A 37 -4.425 0.063 -8.420 1.00 0.55 C ATOM 578 O ASN A 37 -4.048 1.112 -7.939 1.00 0.58 O ATOM 579 CB ASN A 37 -5.181 0.497 -10.761 1.00 0.76 C ATOM 580 CG ASN A 37 -4.619 0.673 -12.173 1.00 1.81 C ATOM 581 OD1 ASN A 37 -5.041 0.004 -13.095 1.00 2.79 O ATOM 582 ND2 ASN A 37 -3.677 1.551 -12.382 1.00 3.05 N ATOM 0 H ASN A 37 -5.031 -1.980 -10.824 1.00 0.66 H new ATOM 0 HA ASN A 37 -3.155 0.044 -10.154 1.00 0.65 H new ATOM 0 HB2 ASN A 37 -6.123 -0.049 -10.799 1.00 0.76 H new ATOM 0 HB3 ASN A 37 -5.395 1.470 -10.320 1.00 0.76 H new ATOM 0 HD21 ASN A 37 -3.295 1.676 -13.319 1.00 3.05 H new ATOM 0 HD22 ASN A 37 -3.323 2.113 -11.608 1.00 3.05 H new ATOM 589 N ALA A 38 -5.069 -0.821 -7.701 1.00 0.54 N ATOM 590 CA ALA A 38 -5.352 -0.564 -6.256 1.00 0.55 C ATOM 591 C ALA A 38 -4.043 -0.433 -5.480 1.00 0.48 C ATOM 592 O ALA A 38 -3.903 0.403 -4.608 1.00 0.50 O ATOM 593 CB ALA A 38 -6.130 -1.749 -5.680 1.00 0.65 C ATOM 0 H ALA A 38 -5.413 -1.714 -8.054 1.00 0.54 H new ATOM 0 HA ALA A 38 -5.928 0.357 -6.168 1.00 0.55 H new ATOM 0 HB1 ALA A 38 -6.340 -1.568 -4.626 1.00 0.65 H new ATOM 0 HB2 ALA A 38 -7.068 -1.866 -6.222 1.00 0.65 H new ATOM 0 HB3 ALA A 38 -5.537 -2.658 -5.781 1.00 0.65 H new ATOM 599 N TYR A 39 -3.100 -1.282 -5.775 1.00 0.48 N ATOM 600 CA TYR A 39 -1.797 -1.263 -5.039 1.00 0.52 C ATOM 601 C TYR A 39 -0.810 -0.336 -5.745 1.00 0.48 C ATOM 602 O TYR A 39 0.073 0.225 -5.126 1.00 0.54 O ATOM 603 CB TYR A 39 -1.196 -2.681 -4.983 1.00 0.66 C ATOM 604 CG TYR A 39 -2.290 -3.731 -5.017 1.00 0.70 C ATOM 605 CD1 TYR A 39 -3.083 -3.955 -3.887 1.00 1.81 C ATOM 606 CD2 TYR A 39 -2.507 -4.470 -6.184 1.00 1.46 C ATOM 607 CE1 TYR A 39 -4.094 -4.922 -3.925 1.00 1.83 C ATOM 608 CE2 TYR A 39 -3.515 -5.437 -6.222 1.00 1.49 C ATOM 609 CZ TYR A 39 -4.311 -5.664 -5.093 1.00 0.81 C ATOM 610 OH TYR A 39 -5.307 -6.618 -5.130 1.00 0.88 O ATOM 0 H TYR A 39 -3.173 -1.996 -6.500 1.00 0.48 H new ATOM 0 HA TYR A 39 -1.980 -0.904 -4.026 1.00 0.52 H new ATOM 0 HB2 TYR A 39 -0.519 -2.827 -5.825 1.00 0.66 H new ATOM 0 HB3 TYR A 39 -0.605 -2.795 -4.074 1.00 0.66 H new ATOM 0 HD1 TYR A 39 -2.915 -3.383 -2.987 1.00 1.81 H new ATOM 0 HD2 TYR A 39 -1.895 -4.293 -7.056 1.00 1.46 H new ATOM 0 HE1 TYR A 39 -4.707 -5.096 -3.053 1.00 1.83 H new ATOM 0 HE2 TYR A 39 -3.680 -6.010 -7.123 1.00 1.49 H new ATOM 0 HH TYR A 39 -6.033 -6.356 -4.527 1.00 0.88 H new ATOM 620 N ARG A 40 -0.945 -0.181 -7.034 1.00 0.51 N ATOM 621 CA ARG A 40 -0.013 0.705 -7.788 1.00 0.59 C ATOM 622 C ARG A 40 -0.260 2.164 -7.391 1.00 0.53 C ATOM 623 O ARG A 40 0.642 2.984 -7.402 1.00 0.58 O ATOM 624 CB ARG A 40 -0.259 0.525 -9.286 1.00 0.73 C ATOM 625 CG ARG A 40 0.879 1.179 -10.074 1.00 0.92 C ATOM 626 CD ARG A 40 2.001 0.162 -10.286 1.00 1.44 C ATOM 627 NE ARG A 40 3.320 0.867 -10.298 1.00 2.16 N ATOM 628 CZ ARG A 40 4.455 0.204 -10.179 1.00 3.41 C ATOM 629 NH1 ARG A 40 4.478 -1.102 -10.043 1.00 4.27 N ATOM 630 NH2 ARG A 40 5.580 0.864 -10.199 1.00 4.40 N ATOM 0 H ARG A 40 -1.664 -0.632 -7.600 1.00 0.51 H new ATOM 0 HA ARG A 40 1.019 0.443 -7.554 1.00 0.59 H new ATOM 0 HB2 ARG A 40 -0.322 -0.536 -9.530 1.00 0.73 H new ATOM 0 HB3 ARG A 40 -1.213 0.973 -9.565 1.00 0.73 H new ATOM 0 HG2 ARG A 40 0.511 1.537 -11.036 1.00 0.92 H new ATOM 0 HG3 ARG A 40 1.257 2.047 -9.534 1.00 0.92 H new ATOM 0 HD2 ARG A 40 1.983 -0.585 -9.492 1.00 1.44 H new ATOM 0 HD3 ARG A 40 1.852 -0.369 -11.226 1.00 1.44 H new ATOM 0 HE ARG A 40 3.343 1.882 -10.400 1.00 2.16 H new ATOM 0 HH11 ARG A 40 3.605 -1.629 -10.027 1.00 4.27 H new ATOM 0 HH12 ARG A 40 5.369 -1.590 -9.953 1.00 4.27 H new ATOM 0 HH21 ARG A 40 5.574 1.878 -10.305 1.00 4.40 H new ATOM 0 HH22 ARG A 40 6.465 0.366 -10.108 1.00 4.40 H new ATOM 644 N LYS A 41 -1.476 2.489 -7.035 1.00 0.56 N ATOM 645 CA LYS A 41 -1.800 3.888 -6.633 1.00 0.56 C ATOM 646 C LYS A 41 -1.446 4.085 -5.159 1.00 0.49 C ATOM 647 O LYS A 41 -0.752 5.017 -4.799 1.00 0.57 O ATOM 648 CB LYS A 41 -3.297 4.143 -6.844 1.00 0.64 C ATOM 649 CG LYS A 41 -3.508 5.549 -7.413 1.00 1.26 C ATOM 650 CD LYS A 41 -3.638 6.557 -6.265 1.00 2.72 C ATOM 651 CE LYS A 41 -2.308 7.289 -6.071 1.00 4.55 C ATOM 652 NZ LYS A 41 -2.199 8.393 -7.066 1.00 5.22 N ATOM 0 H LYS A 41 -2.262 1.840 -7.006 1.00 0.56 H new ATOM 0 HA LYS A 41 -1.226 4.588 -7.240 1.00 0.56 H new ATOM 0 HB2 LYS A 41 -3.710 3.399 -7.526 1.00 0.64 H new ATOM 0 HB3 LYS A 41 -3.830 4.039 -5.899 1.00 0.64 H new ATOM 0 HG2 LYS A 41 -2.671 5.821 -8.056 1.00 1.26 H new ATOM 0 HG3 LYS A 41 -4.405 5.570 -8.032 1.00 1.26 H new ATOM 0 HD2 LYS A 41 -4.430 7.273 -6.484 1.00 2.72 H new ATOM 0 HD3 LYS A 41 -3.919 6.043 -5.346 1.00 2.72 H new ATOM 0 HE2 LYS A 41 -2.245 7.689 -5.059 1.00 4.55 H new ATOM 0 HE3 LYS A 41 -1.477 6.594 -6.191 1.00 4.55 H new ATOM 0 HZ1 LYS A 41 -1.295 8.891 -6.935 1.00 5.22 H new ATOM 0 HZ2 LYS A 41 -2.241 7.999 -8.028 1.00 5.22 H new ATOM 0 HZ3 LYS A 41 -2.985 9.061 -6.931 1.00 5.22 H new ATOM 666 N ALA A 42 -1.915 3.209 -4.302 1.00 0.47 N ATOM 667 CA ALA A 42 -1.603 3.339 -2.849 1.00 0.50 C ATOM 668 C ALA A 42 -0.091 3.246 -2.631 1.00 0.44 C ATOM 669 O ALA A 42 0.421 3.694 -1.627 1.00 0.69 O ATOM 670 CB ALA A 42 -2.294 2.221 -2.064 1.00 0.66 C ATOM 0 H ALA A 42 -2.500 2.411 -4.549 1.00 0.47 H new ATOM 0 HA ALA A 42 -1.964 4.306 -2.498 1.00 0.50 H new ATOM 0 HB1 ALA A 42 -2.061 2.323 -1.004 1.00 0.66 H new ATOM 0 HB2 ALA A 42 -3.372 2.289 -2.207 1.00 0.66 H new ATOM 0 HB3 ALA A 42 -1.941 1.254 -2.421 1.00 0.66 H new ATOM 676 N ALA A 43 0.628 2.665 -3.561 1.00 0.43 N ATOM 677 CA ALA A 43 2.106 2.542 -3.402 1.00 0.45 C ATOM 678 C ALA A 43 2.779 3.828 -3.880 1.00 0.46 C ATOM 679 O ALA A 43 3.807 4.225 -3.368 1.00 0.50 O ATOM 680 CB ALA A 43 2.607 1.359 -4.228 1.00 0.58 C ATOM 0 H ALA A 43 0.252 2.271 -4.423 1.00 0.43 H new ATOM 0 HA ALA A 43 2.349 2.379 -2.352 1.00 0.45 H new ATOM 0 HB1 ALA A 43 3.687 1.267 -4.114 1.00 0.58 H new ATOM 0 HB2 ALA A 43 2.126 0.444 -3.882 1.00 0.58 H new ATOM 0 HB3 ALA A 43 2.366 1.521 -5.279 1.00 0.58 H new ATOM 686 N SER A 44 2.203 4.483 -4.856 1.00 0.53 N ATOM 687 CA SER A 44 2.804 5.749 -5.369 1.00 0.64 C ATOM 688 C SER A 44 2.552 6.885 -4.369 1.00 0.54 C ATOM 689 O SER A 44 3.282 7.858 -4.330 1.00 0.57 O ATOM 690 CB SER A 44 2.168 6.105 -6.713 1.00 0.90 C ATOM 691 OG SER A 44 2.993 7.044 -7.389 1.00 1.84 O ATOM 0 H SER A 44 1.341 4.194 -5.320 1.00 0.53 H new ATOM 0 HA SER A 44 3.878 5.613 -5.496 1.00 0.64 H new ATOM 0 HB2 SER A 44 2.046 5.208 -7.320 1.00 0.90 H new ATOM 0 HB3 SER A 44 1.173 6.523 -6.558 1.00 0.90 H new ATOM 0 HG SER A 44 2.589 7.273 -8.252 1.00 1.84 H new ATOM 697 N VAL A 45 1.519 6.773 -3.566 1.00 0.53 N ATOM 698 CA VAL A 45 1.213 7.850 -2.575 1.00 0.56 C ATOM 699 C VAL A 45 1.926 7.570 -1.243 1.00 0.55 C ATOM 700 O VAL A 45 2.427 8.473 -0.608 1.00 0.93 O ATOM 701 CB VAL A 45 -0.313 7.929 -2.352 1.00 0.63 C ATOM 702 CG1 VAL A 45 -0.843 6.604 -1.794 1.00 0.55 C ATOM 703 CG2 VAL A 45 -0.642 9.053 -1.357 1.00 0.76 C ATOM 0 H VAL A 45 0.876 5.981 -3.556 1.00 0.53 H new ATOM 0 HA VAL A 45 1.571 8.803 -2.965 1.00 0.56 H new ATOM 0 HB VAL A 45 -0.787 8.133 -3.312 1.00 0.63 H new ATOM 0 HG11 VAL A 45 -1.920 6.678 -1.643 1.00 0.55 H new ATOM 0 HG12 VAL A 45 -0.630 5.801 -2.499 1.00 0.55 H new ATOM 0 HG13 VAL A 45 -0.357 6.390 -0.842 1.00 0.55 H new ATOM 0 HG21 VAL A 45 -1.720 9.101 -1.206 1.00 0.76 H new ATOM 0 HG22 VAL A 45 -0.151 8.851 -0.405 1.00 0.76 H new ATOM 0 HG23 VAL A 45 -0.288 10.005 -1.753 1.00 0.76 H new ATOM 713 N ILE A 46 1.953 6.334 -0.810 1.00 0.45 N ATOM 714 CA ILE A 46 2.603 5.996 0.496 1.00 0.62 C ATOM 715 C ILE A 46 4.139 6.051 0.400 1.00 0.51 C ATOM 716 O ILE A 46 4.797 6.499 1.317 1.00 0.62 O ATOM 717 CB ILE A 46 2.073 4.604 0.962 1.00 0.93 C ATOM 718 CG1 ILE A 46 1.455 4.735 2.362 1.00 1.68 C ATOM 719 CG2 ILE A 46 3.147 3.499 0.981 1.00 1.61 C ATOM 720 CD1 ILE A 46 0.179 3.894 2.445 1.00 1.40 C ATOM 0 H ILE A 46 1.551 5.539 -1.307 1.00 0.45 H new ATOM 0 HA ILE A 46 2.339 6.741 1.247 1.00 0.62 H new ATOM 0 HB ILE A 46 1.328 4.298 0.227 1.00 0.93 H new ATOM 0 HG12 ILE A 46 2.169 4.405 3.117 1.00 1.68 H new ATOM 0 HG13 ILE A 46 1.227 5.780 2.573 1.00 1.68 H new ATOM 0 HG21 ILE A 46 2.700 2.563 1.316 1.00 1.61 H new ATOM 0 HG22 ILE A 46 3.553 3.369 -0.022 1.00 1.61 H new ATOM 0 HG23 ILE A 46 3.949 3.782 1.663 1.00 1.61 H new ATOM 0 HD11 ILE A 46 -0.256 3.990 3.440 1.00 1.40 H new ATOM 0 HD12 ILE A 46 -0.536 4.244 1.701 1.00 1.40 H new ATOM 0 HD13 ILE A 46 0.419 2.848 2.253 1.00 1.40 H new ATOM 732 N ALA A 47 4.713 5.582 -0.680 1.00 0.45 N ATOM 733 CA ALA A 47 6.207 5.590 -0.803 1.00 0.46 C ATOM 734 C ALA A 47 6.744 7.004 -0.548 1.00 0.48 C ATOM 735 O ALA A 47 7.673 7.190 0.217 1.00 0.64 O ATOM 736 CB ALA A 47 6.606 5.113 -2.195 1.00 0.53 C ATOM 0 H ALA A 47 4.215 5.194 -1.481 1.00 0.45 H new ATOM 0 HA ALA A 47 6.636 4.916 -0.061 1.00 0.46 H new ATOM 0 HB1 ALA A 47 7.692 5.119 -2.284 1.00 0.53 H new ATOM 0 HB2 ALA A 47 6.234 4.101 -2.353 1.00 0.53 H new ATOM 0 HB3 ALA A 47 6.177 5.778 -2.944 1.00 0.53 H new ATOM 742 N LYS A 48 6.146 7.999 -1.151 1.00 0.48 N ATOM 743 CA LYS A 48 6.597 9.401 -0.906 1.00 0.62 C ATOM 744 C LYS A 48 6.184 9.778 0.520 1.00 0.59 C ATOM 745 O LYS A 48 6.875 10.500 1.215 1.00 0.73 O ATOM 746 CB LYS A 48 5.928 10.344 -1.918 1.00 0.79 C ATOM 747 CG LYS A 48 6.994 10.993 -2.806 1.00 1.74 C ATOM 748 CD LYS A 48 6.391 12.194 -3.536 1.00 2.01 C ATOM 749 CE LYS A 48 7.092 12.379 -4.883 1.00 2.68 C ATOM 750 NZ LYS A 48 6.116 12.886 -5.887 1.00 3.12 N ATOM 0 H LYS A 48 5.366 7.901 -1.801 1.00 0.48 H new ATOM 0 HA LYS A 48 7.677 9.486 -1.022 1.00 0.62 H new ATOM 0 HB2 LYS A 48 5.219 9.789 -2.532 1.00 0.79 H new ATOM 0 HB3 LYS A 48 5.362 11.113 -1.393 1.00 0.79 H new ATOM 0 HG2 LYS A 48 7.842 11.311 -2.200 1.00 1.74 H new ATOM 0 HG3 LYS A 48 7.372 10.268 -3.527 1.00 1.74 H new ATOM 0 HD2 LYS A 48 5.323 12.041 -3.688 1.00 2.01 H new ATOM 0 HD3 LYS A 48 6.501 13.094 -2.930 1.00 2.01 H new ATOM 0 HE2 LYS A 48 7.921 13.080 -4.780 1.00 2.68 H new ATOM 0 HE3 LYS A 48 7.515 11.432 -5.218 1.00 2.68 H new ATOM 0 HZ1 LYS A 48 6.593 13.012 -6.802 1.00 3.12 H new ATOM 0 HZ2 LYS A 48 5.339 12.202 -5.992 1.00 3.12 H new ATOM 0 HZ3 LYS A 48 5.733 13.799 -5.568 1.00 3.12 H new ATOM 764 N TYR A 49 5.060 9.271 0.958 1.00 0.60 N ATOM 765 CA TYR A 49 4.569 9.553 2.335 1.00 0.77 C ATOM 766 C TYR A 49 5.481 8.833 3.342 1.00 0.81 C ATOM 767 O TYR A 49 6.032 7.804 3.014 1.00 1.02 O ATOM 768 CB TYR A 49 3.140 8.995 2.457 1.00 1.21 C ATOM 769 CG TYR A 49 2.313 9.842 3.389 1.00 1.37 C ATOM 770 CD1 TYR A 49 2.293 11.230 3.240 1.00 2.67 C ATOM 771 CD2 TYR A 49 1.574 9.239 4.412 1.00 1.49 C ATOM 772 CE1 TYR A 49 1.536 12.014 4.109 1.00 3.23 C ATOM 773 CE2 TYR A 49 0.815 10.029 5.282 1.00 1.73 C ATOM 774 CZ TYR A 49 0.797 11.416 5.131 1.00 2.44 C ATOM 775 OH TYR A 49 0.050 12.196 5.991 1.00 3.08 O ATOM 0 H TYR A 49 4.453 8.663 0.407 1.00 0.60 H new ATOM 0 HA TYR A 49 4.575 10.624 2.535 1.00 0.77 H new ATOM 0 HB2 TYR A 49 2.671 8.965 1.473 1.00 1.21 H new ATOM 0 HB3 TYR A 49 3.175 7.970 2.825 1.00 1.21 H new ATOM 0 HD1 TYR A 49 2.864 11.696 2.451 1.00 2.67 H new ATOM 0 HD2 TYR A 49 1.589 8.166 4.530 1.00 1.49 H new ATOM 0 HE1 TYR A 49 1.521 13.087 3.991 1.00 3.23 H new ATOM 0 HE2 TYR A 49 0.242 9.565 6.071 1.00 1.73 H new ATOM 0 HH TYR A 49 -0.404 11.622 6.643 1.00 3.08 H new ATOM 785 N PRO A 50 5.621 9.362 4.550 1.00 0.88 N ATOM 786 CA PRO A 50 6.464 8.709 5.565 1.00 1.11 C ATOM 787 C PRO A 50 6.014 7.255 5.796 1.00 1.42 C ATOM 788 O PRO A 50 6.792 6.461 6.259 1.00 1.64 O ATOM 789 CB PRO A 50 6.292 9.554 6.834 1.00 1.21 C ATOM 790 CG PRO A 50 5.474 10.811 6.449 1.00 1.09 C ATOM 791 CD PRO A 50 4.987 10.623 5.005 1.00 1.00 C ATOM 0 HA PRO A 50 7.508 8.656 5.257 1.00 1.11 H new ATOM 0 HB2 PRO A 50 5.777 8.984 7.607 1.00 1.21 H new ATOM 0 HB3 PRO A 50 7.263 9.838 7.240 1.00 1.21 H new ATOM 0 HG2 PRO A 50 4.628 10.939 7.125 1.00 1.09 H new ATOM 0 HG3 PRO A 50 6.088 11.708 6.532 1.00 1.09 H new ATOM 0 HD2 PRO A 50 3.900 10.557 4.960 1.00 1.00 H new ATOM 0 HD3 PRO A 50 5.282 11.463 4.376 1.00 1.00 H new ATOM 799 N HIS A 51 4.777 6.922 5.434 1.00 1.56 N ATOM 800 CA HIS A 51 4.223 5.540 5.567 1.00 2.00 C ATOM 801 C HIS A 51 4.551 4.869 6.918 1.00 1.61 C ATOM 802 O HIS A 51 5.435 5.272 7.636 1.00 1.58 O ATOM 803 CB HIS A 51 4.710 4.702 4.375 1.00 2.71 C ATOM 804 CG HIS A 51 6.222 4.654 4.306 1.00 2.09 C ATOM 805 ND1 HIS A 51 6.920 5.223 3.251 1.00 2.55 N ATOM 806 CD2 HIS A 51 7.182 4.104 5.129 1.00 2.74 C ATOM 807 CE1 HIS A 51 8.230 5.005 3.462 1.00 2.50 C ATOM 808 NE2 HIS A 51 8.444 4.328 4.592 1.00 2.95 N ATOM 0 H HIS A 51 4.115 7.590 5.038 1.00 1.56 H new ATOM 0 HA HIS A 51 3.135 5.607 5.555 1.00 2.00 H new ATOM 0 HB2 HIS A 51 4.317 3.689 4.458 1.00 2.71 H new ATOM 0 HB3 HIS A 51 4.316 5.122 3.449 1.00 2.71 H new ATOM 0 HD1 HIS A 51 6.513 5.718 2.458 1.00 2.55 H new ATOM 0 HD2 HIS A 51 6.983 3.579 6.051 1.00 2.74 H new ATOM 0 HE1 HIS A 51 9.014 5.337 2.798 1.00 2.50 H new ATOM 816 N LYS A 52 3.801 3.831 7.259 1.00 2.15 N ATOM 817 CA LYS A 52 3.997 3.070 8.554 1.00 1.94 C ATOM 818 C LYS A 52 3.255 3.772 9.693 1.00 1.69 C ATOM 819 O LYS A 52 2.352 3.214 10.280 1.00 3.07 O ATOM 820 CB LYS A 52 5.488 2.935 8.911 1.00 2.02 C ATOM 821 CG LYS A 52 5.762 1.544 9.495 1.00 2.92 C ATOM 822 CD LYS A 52 5.870 1.636 11.020 1.00 3.53 C ATOM 823 CE LYS A 52 6.357 0.298 11.583 1.00 4.89 C ATOM 824 NZ LYS A 52 5.725 0.060 12.912 1.00 6.24 N ATOM 0 H LYS A 52 3.043 3.471 6.679 1.00 2.15 H new ATOM 0 HA LYS A 52 3.591 2.068 8.415 1.00 1.94 H new ATOM 0 HB2 LYS A 52 6.099 3.092 8.022 1.00 2.02 H new ATOM 0 HB3 LYS A 52 5.769 3.703 9.631 1.00 2.02 H new ATOM 0 HG2 LYS A 52 4.961 0.859 9.218 1.00 2.92 H new ATOM 0 HG3 LYS A 52 6.685 1.140 9.079 1.00 2.92 H new ATOM 0 HD2 LYS A 52 6.561 2.432 11.298 1.00 3.53 H new ATOM 0 HD3 LYS A 52 4.901 1.891 11.448 1.00 3.53 H new ATOM 0 HE2 LYS A 52 6.104 -0.511 10.898 1.00 4.89 H new ATOM 0 HE3 LYS A 52 7.443 0.306 11.680 1.00 4.89 H new ATOM 0 HZ1 LYS A 52 5.539 -0.956 13.031 1.00 6.24 H new ATOM 0 HZ2 LYS A 52 6.365 0.385 13.664 1.00 6.24 H new ATOM 0 HZ3 LYS A 52 4.829 0.585 12.969 1.00 6.24 H new ATOM 838 N ILE A 53 3.639 4.985 10.010 1.00 1.67 N ATOM 839 CA ILE A 53 2.976 5.765 11.112 1.00 2.05 C ATOM 840 C ILE A 53 2.799 4.901 12.378 1.00 2.14 C ATOM 841 O ILE A 53 3.492 3.920 12.569 1.00 2.65 O ATOM 842 CB ILE A 53 1.619 6.324 10.621 1.00 2.57 C ATOM 843 CG1 ILE A 53 0.577 5.204 10.450 1.00 2.89 C ATOM 844 CG2 ILE A 53 1.817 7.022 9.272 1.00 2.44 C ATOM 845 CD1 ILE A 53 -0.828 5.804 10.496 1.00 3.78 C ATOM 0 H ILE A 53 4.399 5.480 9.544 1.00 1.67 H new ATOM 0 HA ILE A 53 3.619 6.603 11.380 1.00 2.05 H new ATOM 0 HB ILE A 53 1.254 7.027 11.370 1.00 2.57 H new ATOM 0 HG12 ILE A 53 0.733 4.689 9.502 1.00 2.89 H new ATOM 0 HG13 ILE A 53 0.693 4.461 11.239 1.00 2.89 H new ATOM 0 HG21 ILE A 53 0.863 7.417 8.923 1.00 2.44 H new ATOM 0 HG22 ILE A 53 2.528 7.840 9.387 1.00 2.44 H new ATOM 0 HG23 ILE A 53 2.201 6.306 8.545 1.00 2.44 H new ATOM 0 HD11 ILE A 53 -1.566 5.011 10.375 1.00 3.78 H new ATOM 0 HD12 ILE A 53 -0.981 6.299 11.455 1.00 3.78 H new ATOM 0 HD13 ILE A 53 -0.940 6.530 9.691 1.00 3.78 H new ATOM 857 N LYS A 54 1.882 5.272 13.243 1.00 1.99 N ATOM 858 CA LYS A 54 1.666 4.490 14.496 1.00 2.11 C ATOM 859 C LYS A 54 0.615 3.397 14.271 1.00 1.80 C ATOM 860 O LYS A 54 0.919 2.219 14.325 1.00 2.27 O ATOM 861 CB LYS A 54 1.191 5.433 15.604 1.00 2.57 C ATOM 862 CG LYS A 54 1.556 4.845 16.967 1.00 3.18 C ATOM 863 CD LYS A 54 0.385 4.013 17.495 1.00 4.04 C ATOM 864 CE LYS A 54 0.375 4.062 19.025 1.00 5.02 C ATOM 865 NZ LYS A 54 -0.263 5.331 19.476 1.00 5.60 N ATOM 0 H LYS A 54 1.275 6.084 13.131 1.00 1.99 H new ATOM 0 HA LYS A 54 2.605 4.019 14.785 1.00 2.11 H new ATOM 0 HB2 LYS A 54 1.652 6.413 15.484 1.00 2.57 H new ATOM 0 HB3 LYS A 54 0.113 5.577 15.536 1.00 2.57 H new ATOM 0 HG2 LYS A 54 2.447 4.223 16.880 1.00 3.18 H new ATOM 0 HG3 LYS A 54 1.793 5.645 17.668 1.00 3.18 H new ATOM 0 HD2 LYS A 54 -0.556 4.398 17.102 1.00 4.04 H new ATOM 0 HD3 LYS A 54 0.474 2.982 17.154 1.00 4.04 H new ATOM 0 HE2 LYS A 54 -0.170 3.206 19.424 1.00 5.02 H new ATOM 0 HE3 LYS A 54 1.393 3.998 19.408 1.00 5.02 H new ATOM 0 HZ1 LYS A 54 0.020 5.533 20.456 1.00 5.60 H new ATOM 0 HZ2 LYS A 54 0.042 6.111 18.860 1.00 5.60 H new ATOM 0 HZ3 LYS A 54 -1.297 5.236 19.427 1.00 5.60 H new ATOM 879 N SER A 55 -0.621 3.773 14.036 1.00 1.76 N ATOM 880 CA SER A 55 -1.690 2.748 13.829 1.00 1.99 C ATOM 881 C SER A 55 -1.913 2.508 12.323 1.00 1.74 C ATOM 882 O SER A 55 -1.220 1.708 11.721 1.00 2.57 O ATOM 883 CB SER A 55 -2.982 3.219 14.507 1.00 2.66 C ATOM 884 OG SER A 55 -3.111 4.625 14.348 1.00 2.72 O ATOM 0 H SER A 55 -0.933 4.742 13.979 1.00 1.76 H new ATOM 0 HA SER A 55 -1.382 1.803 14.277 1.00 1.99 H new ATOM 0 HB2 SER A 55 -3.842 2.712 14.069 1.00 2.66 H new ATOM 0 HB3 SER A 55 -2.965 2.961 15.566 1.00 2.66 H new ATOM 0 HG SER A 55 -3.937 4.929 14.779 1.00 2.72 H new ATOM 890 N GLY A 56 -2.866 3.179 11.703 1.00 1.38 N ATOM 891 CA GLY A 56 -3.104 2.958 10.243 1.00 1.53 C ATOM 892 C GLY A 56 -4.193 3.906 9.728 1.00 1.19 C ATOM 893 O GLY A 56 -4.941 3.569 8.829 1.00 1.16 O ATOM 0 H GLY A 56 -3.480 3.862 12.146 1.00 1.38 H new ATOM 0 HA2 GLY A 56 -2.180 3.121 9.689 1.00 1.53 H new ATOM 0 HA3 GLY A 56 -3.402 1.924 10.069 1.00 1.53 H new ATOM 897 N ALA A 57 -4.279 5.092 10.277 1.00 1.33 N ATOM 898 CA ALA A 57 -5.307 6.070 9.806 1.00 1.16 C ATOM 899 C ALA A 57 -4.720 6.928 8.675 1.00 0.98 C ATOM 900 O ALA A 57 -5.441 7.526 7.896 1.00 0.91 O ATOM 901 CB ALA A 57 -5.720 6.974 10.969 1.00 1.34 C ATOM 0 H ALA A 57 -3.680 5.426 11.033 1.00 1.33 H new ATOM 0 HA ALA A 57 -6.179 5.530 9.436 1.00 1.16 H new ATOM 0 HB1 ALA A 57 -6.470 7.688 10.627 1.00 1.34 H new ATOM 0 HB2 ALA A 57 -6.137 6.366 11.772 1.00 1.34 H new ATOM 0 HB3 ALA A 57 -4.848 7.513 11.338 1.00 1.34 H new ATOM 907 N GLU A 58 -3.413 6.993 8.584 1.00 1.04 N ATOM 908 CA GLU A 58 -2.757 7.805 7.518 1.00 1.02 C ATOM 909 C GLU A 58 -3.237 7.367 6.135 1.00 0.89 C ATOM 910 O GLU A 58 -3.425 8.179 5.253 1.00 0.89 O ATOM 911 CB GLU A 58 -1.243 7.604 7.604 1.00 1.28 C ATOM 912 CG GLU A 58 -0.909 6.108 7.520 1.00 2.97 C ATOM 913 CD GLU A 58 -0.615 5.728 6.068 1.00 4.88 C ATOM 914 OE1 GLU A 58 0.008 6.522 5.383 1.00 5.51 O ATOM 915 OE2 GLU A 58 -1.018 4.649 5.665 1.00 6.26 O ATOM 0 H GLU A 58 -2.769 6.512 9.211 1.00 1.04 H new ATOM 0 HA GLU A 58 -3.014 8.854 7.664 1.00 1.02 H new ATOM 0 HB2 GLU A 58 -0.749 8.142 6.794 1.00 1.28 H new ATOM 0 HB3 GLU A 58 -0.865 8.018 8.539 1.00 1.28 H new ATOM 0 HG2 GLU A 58 -0.047 5.882 8.147 1.00 2.97 H new ATOM 0 HG3 GLU A 58 -1.743 5.517 7.899 1.00 2.97 H new ATOM 922 N ALA A 59 -3.426 6.087 5.937 1.00 0.91 N ATOM 923 CA ALA A 59 -3.879 5.579 4.609 1.00 0.93 C ATOM 924 C ALA A 59 -5.198 6.252 4.219 1.00 0.97 C ATOM 925 O ALA A 59 -5.425 6.563 3.065 1.00 1.12 O ATOM 926 CB ALA A 59 -4.070 4.066 4.697 1.00 1.10 C ATOM 0 H ALA A 59 -3.284 5.367 6.645 1.00 0.91 H new ATOM 0 HA ALA A 59 -3.131 5.810 3.850 1.00 0.93 H new ATOM 0 HB1 ALA A 59 -4.401 3.684 3.731 1.00 1.10 H new ATOM 0 HB2 ALA A 59 -3.125 3.595 4.969 1.00 1.10 H new ATOM 0 HB3 ALA A 59 -4.820 3.837 5.454 1.00 1.10 H new ATOM 932 N LYS A 60 -6.057 6.497 5.177 1.00 0.96 N ATOM 933 CA LYS A 60 -7.351 7.173 4.868 1.00 1.14 C ATOM 934 C LYS A 60 -7.050 8.589 4.375 1.00 1.07 C ATOM 935 O LYS A 60 -7.692 9.095 3.473 1.00 1.23 O ATOM 936 CB LYS A 60 -8.213 7.239 6.132 1.00 1.36 C ATOM 937 CG LYS A 60 -8.980 5.923 6.301 1.00 1.44 C ATOM 938 CD LYS A 60 -8.227 5.010 7.272 1.00 2.46 C ATOM 939 CE LYS A 60 -8.999 3.701 7.445 1.00 3.14 C ATOM 940 NZ LYS A 60 -8.651 2.769 6.336 1.00 4.50 N ATOM 0 H LYS A 60 -5.917 6.258 6.159 1.00 0.96 H new ATOM 0 HA LYS A 60 -7.891 6.617 4.102 1.00 1.14 H new ATOM 0 HB2 LYS A 60 -7.584 7.420 7.004 1.00 1.36 H new ATOM 0 HB3 LYS A 60 -8.912 8.073 6.065 1.00 1.36 H new ATOM 0 HG2 LYS A 60 -9.984 6.121 6.677 1.00 1.44 H new ATOM 0 HG3 LYS A 60 -9.093 5.430 5.336 1.00 1.44 H new ATOM 0 HD2 LYS A 60 -7.225 4.806 6.894 1.00 2.46 H new ATOM 0 HD3 LYS A 60 -8.109 5.505 8.236 1.00 2.46 H new ATOM 0 HE2 LYS A 60 -8.756 3.247 8.406 1.00 3.14 H new ATOM 0 HE3 LYS A 60 -10.071 3.896 7.447 1.00 3.14 H new ATOM 0 HZ1 LYS A 60 -9.176 1.879 6.453 1.00 4.50 H new ATOM 0 HZ2 LYS A 60 -8.904 3.203 5.425 1.00 4.50 H new ATOM 0 HZ3 LYS A 60 -7.630 2.574 6.354 1.00 4.50 H new ATOM 954 N LYS A 61 -6.060 9.220 4.954 1.00 0.96 N ATOM 955 CA LYS A 61 -5.682 10.598 4.523 1.00 1.09 C ATOM 956 C LYS A 61 -5.185 10.541 3.072 1.00 0.96 C ATOM 957 O LYS A 61 -5.371 11.467 2.307 1.00 1.10 O ATOM 958 CB LYS A 61 -4.569 11.126 5.452 1.00 1.26 C ATOM 959 CG LYS A 61 -3.965 12.434 4.907 1.00 1.99 C ATOM 960 CD LYS A 61 -5.027 13.541 4.905 1.00 3.09 C ATOM 961 CE LYS A 61 -4.968 14.309 3.581 1.00 4.41 C ATOM 962 NZ LYS A 61 -5.361 15.728 3.812 1.00 5.44 N ATOM 0 H LYS A 61 -5.495 8.836 5.711 1.00 0.96 H new ATOM 0 HA LYS A 61 -6.540 11.268 4.582 1.00 1.09 H new ATOM 0 HB2 LYS A 61 -4.974 11.297 6.449 1.00 1.26 H new ATOM 0 HB3 LYS A 61 -3.786 10.374 5.551 1.00 1.26 H new ATOM 0 HG2 LYS A 61 -3.115 12.735 5.520 1.00 1.99 H new ATOM 0 HG3 LYS A 61 -3.589 12.277 3.896 1.00 1.99 H new ATOM 0 HD2 LYS A 61 -6.018 13.108 5.042 1.00 3.09 H new ATOM 0 HD3 LYS A 61 -4.859 14.222 5.739 1.00 3.09 H new ATOM 0 HE2 LYS A 61 -3.961 14.262 3.166 1.00 4.41 H new ATOM 0 HE3 LYS A 61 -5.635 13.850 2.852 1.00 4.41 H new ATOM 0 HZ1 LYS A 61 -5.321 16.250 2.913 1.00 5.44 H new ATOM 0 HZ2 LYS A 61 -6.329 15.763 4.190 1.00 5.44 H new ATOM 0 HZ3 LYS A 61 -4.707 16.163 4.494 1.00 5.44 H new ATOM 976 N LEU A 62 -4.551 9.460 2.700 1.00 0.83 N ATOM 977 CA LEU A 62 -4.030 9.328 1.308 1.00 0.95 C ATOM 978 C LEU A 62 -5.164 8.806 0.400 1.00 1.08 C ATOM 979 O LEU A 62 -5.594 7.683 0.573 1.00 1.29 O ATOM 980 CB LEU A 62 -2.863 8.326 1.283 1.00 0.97 C ATOM 981 CG LEU A 62 -1.879 8.616 2.427 1.00 1.10 C ATOM 982 CD1 LEU A 62 -0.908 7.444 2.570 1.00 1.26 C ATOM 983 CD2 LEU A 62 -1.089 9.892 2.126 1.00 1.34 C ATOM 0 H LEU A 62 -4.371 8.658 3.305 1.00 0.83 H new ATOM 0 HA LEU A 62 -3.680 10.298 0.954 1.00 0.95 H new ATOM 0 HB2 LEU A 62 -3.247 7.310 1.374 1.00 0.97 H new ATOM 0 HB3 LEU A 62 -2.345 8.386 0.326 1.00 0.97 H new ATOM 0 HG LEU A 62 -2.437 8.749 3.354 1.00 1.10 H new ATOM 0 HD11 LEU A 62 -0.209 7.648 3.381 1.00 1.26 H new ATOM 0 HD12 LEU A 62 -1.466 6.534 2.792 1.00 1.26 H new ATOM 0 HD13 LEU A 62 -0.356 7.313 1.639 1.00 1.26 H new ATOM 0 HD21 LEU A 62 -0.394 10.090 2.942 1.00 1.34 H new ATOM 0 HD22 LEU A 62 -0.532 9.765 1.198 1.00 1.34 H new ATOM 0 HD23 LEU A 62 -1.778 10.731 2.024 1.00 1.34 H new ATOM 995 N PRO A 63 -5.640 9.615 -0.540 1.00 1.38 N ATOM 996 CA PRO A 63 -6.728 9.180 -1.438 1.00 1.77 C ATOM 997 C PRO A 63 -6.290 7.953 -2.244 1.00 1.88 C ATOM 998 O PRO A 63 -5.206 7.918 -2.796 1.00 2.38 O ATOM 999 CB PRO A 63 -6.987 10.379 -2.364 1.00 2.18 C ATOM 1000 CG PRO A 63 -6.005 11.507 -1.961 1.00 2.19 C ATOM 1001 CD PRO A 63 -5.153 10.992 -0.792 1.00 1.70 C ATOM 0 HA PRO A 63 -7.626 8.892 -0.891 1.00 1.77 H new ATOM 0 HB2 PRO A 63 -6.838 10.096 -3.406 1.00 2.18 H new ATOM 0 HB3 PRO A 63 -8.019 10.719 -2.270 1.00 2.18 H new ATOM 0 HG2 PRO A 63 -5.371 11.781 -2.804 1.00 2.19 H new ATOM 0 HG3 PRO A 63 -6.552 12.404 -1.669 1.00 2.19 H new ATOM 0 HD2 PRO A 63 -4.093 10.996 -1.045 1.00 1.70 H new ATOM 0 HD3 PRO A 63 -5.272 11.621 0.090 1.00 1.70 H new ATOM 1009 N GLY A 64 -7.128 6.949 -2.314 1.00 2.35 N ATOM 1010 CA GLY A 64 -6.770 5.720 -3.081 1.00 2.54 C ATOM 1011 C GLY A 64 -6.404 4.596 -2.108 1.00 2.16 C ATOM 1012 O GLY A 64 -6.594 3.430 -2.396 1.00 2.57 O ATOM 0 H GLY A 64 -8.047 6.929 -1.871 1.00 2.35 H new ATOM 0 HA2 GLY A 64 -7.607 5.414 -3.708 1.00 2.54 H new ATOM 0 HA3 GLY A 64 -5.932 5.926 -3.747 1.00 2.54 H new ATOM 1016 N VAL A 65 -5.879 4.941 -0.960 1.00 1.65 N ATOM 1017 CA VAL A 65 -5.492 3.896 0.041 1.00 1.70 C ATOM 1018 C VAL A 65 -6.463 3.963 1.223 1.00 1.99 C ATOM 1019 O VAL A 65 -6.819 5.033 1.680 1.00 2.38 O ATOM 1020 CB VAL A 65 -4.051 4.120 0.559 1.00 1.58 C ATOM 1021 CG1 VAL A 65 -3.376 2.764 0.778 1.00 1.84 C ATOM 1022 CG2 VAL A 65 -3.215 4.926 -0.448 1.00 1.61 C ATOM 0 H VAL A 65 -5.701 5.903 -0.670 1.00 1.65 H new ATOM 0 HA VAL A 65 -5.535 2.920 -0.442 1.00 1.70 H new ATOM 0 HB VAL A 65 -4.110 4.679 1.493 1.00 1.58 H new ATOM 0 HG11 VAL A 65 -2.360 2.918 1.143 1.00 1.84 H new ATOM 0 HG12 VAL A 65 -3.942 2.190 1.512 1.00 1.84 H new ATOM 0 HG13 VAL A 65 -3.344 2.217 -0.164 1.00 1.84 H new ATOM 0 HG21 VAL A 65 -2.208 5.066 -0.055 1.00 1.61 H new ATOM 0 HG22 VAL A 65 -3.163 4.386 -1.393 1.00 1.61 H new ATOM 0 HG23 VAL A 65 -3.680 5.898 -0.611 1.00 1.61 H new ATOM 1032 N GLY A 66 -6.892 2.830 1.720 1.00 2.36 N ATOM 1033 CA GLY A 66 -7.841 2.825 2.873 1.00 2.84 C ATOM 1034 C GLY A 66 -8.836 1.673 2.717 1.00 2.38 C ATOM 1035 O GLY A 66 -9.213 1.034 3.682 1.00 3.54 O ATOM 0 H GLY A 66 -6.625 1.908 1.376 1.00 2.36 H new ATOM 0 HA2 GLY A 66 -7.291 2.719 3.808 1.00 2.84 H new ATOM 0 HA3 GLY A 66 -8.374 3.775 2.922 1.00 2.84 H new ATOM 1039 N THR A 67 -9.264 1.406 1.510 1.00 1.44 N ATOM 1040 CA THR A 67 -10.236 0.296 1.283 1.00 1.54 C ATOM 1041 C THR A 67 -9.552 -0.827 0.500 1.00 1.46 C ATOM 1042 O THR A 67 -9.114 -0.627 -0.615 1.00 2.82 O ATOM 1043 CB THR A 67 -11.432 0.820 0.483 1.00 2.13 C ATOM 1044 OG1 THR A 67 -10.979 1.330 -0.763 1.00 2.72 O ATOM 1045 CG2 THR A 67 -12.125 1.933 1.270 1.00 2.97 C ATOM 0 H THR A 67 -8.981 1.911 0.670 1.00 1.44 H new ATOM 0 HA THR A 67 -10.581 -0.087 2.243 1.00 1.54 H new ATOM 0 HB THR A 67 -12.138 0.008 0.309 1.00 2.13 H new ATOM 0 HG1 THR A 67 -10.180 0.839 -1.047 1.00 2.72 H new ATOM 0 HG21 THR A 67 -12.976 2.306 0.700 1.00 2.97 H new ATOM 0 HG22 THR A 67 -12.472 1.541 2.226 1.00 2.97 H new ATOM 0 HG23 THR A 67 -11.421 2.747 1.445 1.00 2.97 H new ATOM 1053 N LYS A 68 -9.465 -2.004 1.090 1.00 1.33 N ATOM 1054 CA LYS A 68 -8.815 -3.195 0.430 1.00 1.21 C ATOM 1055 C LYS A 68 -7.294 -3.138 0.622 1.00 0.99 C ATOM 1056 O LYS A 68 -6.717 -3.992 1.268 1.00 1.10 O ATOM 1057 CB LYS A 68 -9.146 -3.263 -1.069 1.00 1.38 C ATOM 1058 CG LYS A 68 -9.248 -4.727 -1.503 1.00 2.39 C ATOM 1059 CD LYS A 68 -10.459 -5.377 -0.829 1.00 2.29 C ATOM 1060 CE LYS A 68 -10.887 -6.610 -1.627 1.00 3.34 C ATOM 1061 NZ LYS A 68 -12.190 -7.111 -1.107 1.00 4.05 N ATOM 0 H LYS A 68 -9.826 -2.193 2.025 1.00 1.33 H new ATOM 0 HA LYS A 68 -9.211 -4.093 0.904 1.00 1.21 H new ATOM 0 HB2 LYS A 68 -10.085 -2.747 -1.269 1.00 1.38 H new ATOM 0 HB3 LYS A 68 -8.374 -2.754 -1.646 1.00 1.38 H new ATOM 0 HG2 LYS A 68 -9.345 -4.790 -2.587 1.00 2.39 H new ATOM 0 HG3 LYS A 68 -8.338 -5.262 -1.232 1.00 2.39 H new ATOM 0 HD2 LYS A 68 -10.210 -5.661 0.194 1.00 2.29 H new ATOM 0 HD3 LYS A 68 -11.282 -4.665 -0.771 1.00 2.29 H new ATOM 0 HE2 LYS A 68 -10.977 -6.359 -2.684 1.00 3.34 H new ATOM 0 HE3 LYS A 68 -10.128 -7.389 -1.548 1.00 3.34 H new ATOM 0 HZ1 LYS A 68 -12.481 -7.949 -1.649 1.00 4.05 H new ATOM 0 HZ2 LYS A 68 -12.089 -7.366 -0.104 1.00 4.05 H new ATOM 0 HZ3 LYS A 68 -12.911 -6.368 -1.204 1.00 4.05 H new ATOM 1075 N ILE A 69 -6.640 -2.148 0.066 1.00 0.79 N ATOM 1076 CA ILE A 69 -5.158 -2.042 0.217 1.00 0.64 C ATOM 1077 C ILE A 69 -4.807 -1.776 1.685 1.00 0.66 C ATOM 1078 O ILE A 69 -3.746 -2.144 2.153 1.00 0.66 O ATOM 1079 CB ILE A 69 -4.641 -0.886 -0.645 1.00 0.58 C ATOM 1080 CG1 ILE A 69 -5.151 -1.040 -2.090 1.00 0.74 C ATOM 1081 CG2 ILE A 69 -3.109 -0.895 -0.638 1.00 0.76 C ATOM 1082 CD1 ILE A 69 -5.738 0.290 -2.574 1.00 2.31 C ATOM 0 H ILE A 69 -7.071 -1.407 -0.487 1.00 0.79 H new ATOM 0 HA ILE A 69 -4.694 -2.975 -0.103 1.00 0.64 H new ATOM 0 HB ILE A 69 -5.004 0.058 -0.238 1.00 0.58 H new ATOM 0 HG12 ILE A 69 -4.335 -1.348 -2.743 1.00 0.74 H new ATOM 0 HG13 ILE A 69 -5.909 -1.822 -2.137 1.00 0.74 H new ATOM 0 HG21 ILE A 69 -2.738 -0.074 -1.251 1.00 0.76 H new ATOM 0 HG22 ILE A 69 -2.749 -0.777 0.384 1.00 0.76 H new ATOM 0 HG23 ILE A 69 -2.749 -1.841 -1.043 1.00 0.76 H new ATOM 0 HD11 ILE A 69 -6.098 0.178 -3.597 1.00 2.31 H new ATOM 0 HD12 ILE A 69 -6.566 0.579 -1.927 1.00 2.31 H new ATOM 0 HD13 ILE A 69 -4.968 1.061 -2.543 1.00 2.31 H new ATOM 1094 N ALA A 70 -5.691 -1.136 2.411 1.00 0.81 N ATOM 1095 CA ALA A 70 -5.418 -0.836 3.851 1.00 1.01 C ATOM 1096 C ALA A 70 -5.174 -2.136 4.627 1.00 1.10 C ATOM 1097 O ALA A 70 -4.556 -2.129 5.675 1.00 1.16 O ATOM 1098 CB ALA A 70 -6.622 -0.109 4.452 1.00 1.27 C ATOM 0 H ALA A 70 -6.593 -0.807 2.067 1.00 0.81 H new ATOM 0 HA ALA A 70 -4.530 -0.208 3.921 1.00 1.01 H new ATOM 0 HB1 ALA A 70 -6.427 0.112 5.502 1.00 1.27 H new ATOM 0 HB2 ALA A 70 -6.792 0.822 3.911 1.00 1.27 H new ATOM 0 HB3 ALA A 70 -7.506 -0.742 4.372 1.00 1.27 H new ATOM 1104 N GLU A 71 -5.659 -3.246 4.129 1.00 1.26 N ATOM 1105 CA GLU A 71 -5.460 -4.544 4.838 1.00 1.48 C ATOM 1106 C GLU A 71 -3.989 -4.962 4.755 1.00 1.30 C ATOM 1107 O GLU A 71 -3.417 -5.437 5.718 1.00 1.31 O ATOM 1108 CB GLU A 71 -6.333 -5.619 4.186 1.00 1.76 C ATOM 1109 CG GLU A 71 -6.833 -6.591 5.256 1.00 2.42 C ATOM 1110 CD GLU A 71 -7.834 -5.877 6.166 1.00 1.97 C ATOM 1111 OE1 GLU A 71 -8.742 -5.255 5.642 1.00 2.28 O ATOM 1112 OE2 GLU A 71 -7.672 -5.962 7.373 1.00 2.92 O ATOM 0 H GLU A 71 -6.186 -3.308 3.258 1.00 1.26 H new ATOM 0 HA GLU A 71 -5.741 -4.428 5.885 1.00 1.48 H new ATOM 0 HB2 GLU A 71 -7.178 -5.156 3.677 1.00 1.76 H new ATOM 0 HB3 GLU A 71 -5.761 -6.157 3.430 1.00 1.76 H new ATOM 0 HG2 GLU A 71 -7.304 -7.455 4.786 1.00 2.42 H new ATOM 0 HG3 GLU A 71 -5.994 -6.965 5.843 1.00 2.42 H new ATOM 1119 N LYS A 72 -3.376 -4.793 3.609 1.00 1.19 N ATOM 1120 CA LYS A 72 -1.942 -5.184 3.454 1.00 1.13 C ATOM 1121 C LYS A 72 -1.063 -4.265 4.304 1.00 0.92 C ATOM 1122 O LYS A 72 -0.215 -4.719 5.051 1.00 0.86 O ATOM 1123 CB LYS A 72 -1.539 -5.062 1.984 1.00 1.18 C ATOM 1124 CG LYS A 72 -1.804 -6.390 1.271 1.00 1.45 C ATOM 1125 CD LYS A 72 -3.253 -6.426 0.781 1.00 1.48 C ATOM 1126 CE LYS A 72 -3.767 -7.867 0.811 1.00 2.07 C ATOM 1127 NZ LYS A 72 -5.230 -7.866 1.091 1.00 3.30 N ATOM 0 H LYS A 72 -3.809 -4.400 2.773 1.00 1.19 H new ATOM 0 HA LYS A 72 -1.809 -6.214 3.784 1.00 1.13 H new ATOM 0 HB2 LYS A 72 -2.104 -4.261 1.506 1.00 1.18 H new ATOM 0 HB3 LYS A 72 -0.484 -4.799 1.906 1.00 1.18 H new ATOM 0 HG2 LYS A 72 -1.121 -6.506 0.429 1.00 1.45 H new ATOM 0 HG3 LYS A 72 -1.617 -7.223 1.949 1.00 1.45 H new ATOM 0 HD2 LYS A 72 -3.877 -5.793 1.412 1.00 1.48 H new ATOM 0 HD3 LYS A 72 -3.316 -6.027 -0.232 1.00 1.48 H new ATOM 0 HE2 LYS A 72 -3.569 -8.355 -0.143 1.00 2.07 H new ATOM 0 HE3 LYS A 72 -3.240 -8.437 1.576 1.00 2.07 H new ATOM 0 HZ1 LYS A 72 -5.660 -8.726 0.694 1.00 3.30 H new ATOM 0 HZ2 LYS A 72 -5.387 -7.843 2.119 1.00 3.30 H new ATOM 0 HZ3 LYS A 72 -5.666 -7.028 0.655 1.00 3.30 H new ATOM 1141 N ILE A 73 -1.261 -2.974 4.200 1.00 0.89 N ATOM 1142 CA ILE A 73 -0.443 -2.016 5.003 1.00 0.74 C ATOM 1143 C ILE A 73 -0.679 -2.278 6.497 1.00 0.62 C ATOM 1144 O ILE A 73 0.194 -2.069 7.321 1.00 0.62 O ATOM 1145 CB ILE A 73 -0.849 -0.583 4.637 1.00 0.81 C ATOM 1146 CG1 ILE A 73 -0.602 -0.375 3.137 1.00 1.19 C ATOM 1147 CG2 ILE A 73 -0.011 0.417 5.443 1.00 0.72 C ATOM 1148 CD1 ILE A 73 -1.028 1.035 2.723 1.00 1.05 C ATOM 0 H ILE A 73 -1.956 -2.542 3.591 1.00 0.89 H new ATOM 0 HA ILE A 73 0.617 -2.150 4.787 1.00 0.74 H new ATOM 0 HB ILE A 73 -1.902 -0.424 4.868 1.00 0.81 H new ATOM 0 HG12 ILE A 73 0.454 -0.525 2.910 1.00 1.19 H new ATOM 0 HG13 ILE A 73 -1.160 -1.115 2.563 1.00 1.19 H new ATOM 0 HG21 ILE A 73 -0.304 1.433 5.179 1.00 0.72 H new ATOM 0 HG22 ILE A 73 -0.178 0.256 6.508 1.00 0.72 H new ATOM 0 HG23 ILE A 73 1.045 0.273 5.216 1.00 0.72 H new ATOM 0 HD11 ILE A 73 -0.848 1.171 1.657 1.00 1.05 H new ATOM 0 HD12 ILE A 73 -2.089 1.171 2.932 1.00 1.05 H new ATOM 0 HD13 ILE A 73 -0.451 1.769 3.285 1.00 1.05 H new ATOM 1160 N ASP A 74 -1.849 -2.751 6.844 1.00 0.82 N ATOM 1161 CA ASP A 74 -2.148 -3.048 8.274 1.00 0.90 C ATOM 1162 C ASP A 74 -1.411 -4.326 8.684 1.00 0.78 C ATOM 1163 O ASP A 74 -1.031 -4.492 9.828 1.00 0.83 O ATOM 1164 CB ASP A 74 -3.655 -3.247 8.452 1.00 1.25 C ATOM 1165 CG ASP A 74 -4.025 -3.069 9.925 1.00 1.84 C ATOM 1166 OD1 ASP A 74 -3.529 -3.834 10.736 1.00 2.98 O ATOM 1167 OD2 ASP A 74 -4.796 -2.169 10.218 1.00 2.34 O ATOM 0 H ASP A 74 -2.612 -2.944 6.195 1.00 0.82 H new ATOM 0 HA ASP A 74 -1.819 -2.217 8.898 1.00 0.90 H new ATOM 0 HB2 ASP A 74 -4.202 -2.530 7.840 1.00 1.25 H new ATOM 0 HB3 ASP A 74 -3.944 -4.241 8.112 1.00 1.25 H new ATOM 1172 N GLU A 75 -1.204 -5.225 7.753 1.00 0.81 N ATOM 1173 CA GLU A 75 -0.487 -6.495 8.074 1.00 0.91 C ATOM 1174 C GLU A 75 0.933 -6.169 8.544 1.00 0.93 C ATOM 1175 O GLU A 75 1.445 -6.776 9.464 1.00 1.06 O ATOM 1176 CB GLU A 75 -0.422 -7.377 6.826 1.00 1.17 C ATOM 1177 CG GLU A 75 -1.575 -8.383 6.847 1.00 1.16 C ATOM 1178 CD GLU A 75 -1.236 -9.569 5.942 1.00 2.02 C ATOM 1179 OE1 GLU A 75 -0.757 -9.333 4.845 1.00 2.99 O ATOM 1180 OE2 GLU A 75 -1.461 -10.693 6.360 1.00 2.91 O ATOM 0 H GLU A 75 -1.502 -5.132 6.782 1.00 0.81 H new ATOM 0 HA GLU A 75 -1.021 -7.025 8.863 1.00 0.91 H new ATOM 0 HB2 GLU A 75 -0.481 -6.760 5.929 1.00 1.17 H new ATOM 0 HB3 GLU A 75 0.532 -7.903 6.789 1.00 1.17 H new ATOM 0 HG2 GLU A 75 -1.751 -8.728 7.866 1.00 1.16 H new ATOM 0 HG3 GLU A 75 -2.494 -7.905 6.509 1.00 1.16 H new ATOM 1187 N PHE A 76 1.566 -5.207 7.918 1.00 0.92 N ATOM 1188 CA PHE A 76 2.951 -4.827 8.327 1.00 1.12 C ATOM 1189 C PHE A 76 2.917 -4.270 9.739 1.00 1.18 C ATOM 1190 O PHE A 76 3.764 -4.567 10.560 1.00 1.38 O ATOM 1191 CB PHE A 76 3.520 -3.761 7.375 1.00 1.31 C ATOM 1192 CG PHE A 76 3.239 -4.122 5.928 1.00 1.13 C ATOM 1193 CD1 PHE A 76 3.356 -5.448 5.482 1.00 2.42 C ATOM 1194 CD2 PHE A 76 2.861 -3.118 5.031 1.00 1.82 C ATOM 1195 CE1 PHE A 76 3.092 -5.763 4.145 1.00 2.77 C ATOM 1196 CE2 PHE A 76 2.597 -3.434 3.693 1.00 1.93 C ATOM 1197 CZ PHE A 76 2.712 -4.756 3.250 1.00 1.86 C ATOM 0 H PHE A 76 1.182 -4.669 7.141 1.00 0.92 H new ATOM 0 HA PHE A 76 3.588 -5.711 8.286 1.00 1.12 H new ATOM 0 HB2 PHE A 76 3.079 -2.791 7.604 1.00 1.31 H new ATOM 0 HB3 PHE A 76 4.595 -3.667 7.528 1.00 1.31 H new ATOM 0 HD1 PHE A 76 3.650 -6.225 6.172 1.00 2.42 H new ATOM 0 HD2 PHE A 76 2.773 -2.097 5.371 1.00 1.82 H new ATOM 0 HE1 PHE A 76 3.181 -6.784 3.803 1.00 2.77 H new ATOM 0 HE2 PHE A 76 2.304 -2.657 3.002 1.00 1.93 H new ATOM 0 HZ PHE A 76 2.508 -5.000 2.218 1.00 1.86 H new ATOM 1207 N LEU A 77 1.951 -3.449 10.014 1.00 1.16 N ATOM 1208 CA LEU A 77 1.847 -2.833 11.362 1.00 1.45 C ATOM 1209 C LEU A 77 0.951 -3.683 12.276 1.00 1.46 C ATOM 1210 O LEU A 77 0.534 -3.236 13.328 1.00 1.83 O ATOM 1211 CB LEU A 77 1.275 -1.423 11.207 1.00 1.65 C ATOM 1212 CG LEU A 77 2.081 -0.664 10.138 1.00 1.61 C ATOM 1213 CD1 LEU A 77 1.143 0.183 9.287 1.00 2.46 C ATOM 1214 CD2 LEU A 77 3.118 0.225 10.815 1.00 2.69 C ATOM 0 H LEU A 77 1.221 -3.174 9.357 1.00 1.16 H new ATOM 0 HA LEU A 77 2.834 -2.782 11.822 1.00 1.45 H new ATOM 0 HB2 LEU A 77 0.225 -1.473 10.920 1.00 1.65 H new ATOM 0 HB3 LEU A 77 1.320 -0.893 12.158 1.00 1.65 H new ATOM 0 HG LEU A 77 2.591 -1.381 9.494 1.00 1.61 H new ATOM 0 HD11 LEU A 77 1.720 0.718 8.532 1.00 2.46 H new ATOM 0 HD12 LEU A 77 0.414 -0.462 8.797 1.00 2.46 H new ATOM 0 HD13 LEU A 77 0.623 0.900 9.922 1.00 2.46 H new ATOM 0 HD21 LEU A 77 3.688 0.762 10.057 1.00 2.69 H new ATOM 0 HD22 LEU A 77 2.615 0.941 11.465 1.00 2.69 H new ATOM 0 HD23 LEU A 77 3.794 -0.391 11.408 1.00 2.69 H new ATOM 1226 N ALA A 78 0.659 -4.904 11.890 1.00 1.21 N ATOM 1227 CA ALA A 78 -0.199 -5.779 12.741 1.00 1.34 C ATOM 1228 C ALA A 78 0.690 -6.579 13.695 1.00 1.57 C ATOM 1229 O ALA A 78 0.346 -6.801 14.841 1.00 2.03 O ATOM 1230 CB ALA A 78 -0.990 -6.741 11.853 1.00 1.32 C ATOM 0 H ALA A 78 0.980 -5.329 11.020 1.00 1.21 H new ATOM 0 HA ALA A 78 -0.893 -5.165 13.314 1.00 1.34 H new ATOM 0 HB1 ALA A 78 -1.616 -7.380 12.476 1.00 1.32 H new ATOM 0 HB2 ALA A 78 -1.619 -6.171 11.170 1.00 1.32 H new ATOM 0 HB3 ALA A 78 -0.299 -7.359 11.280 1.00 1.32 H new