USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=8 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 70:sc= -1.73! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -4.04! C(o=-4!,f=-5.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -2.45 K(o=-2.5,f=-4.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0.049) USER MOD Single : A 39 TYR OH : rot 30:sc= 0 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= -3.53 K(o=-3.5,f=-9.1!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 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 180:sc= 0.0495 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.187 0.447 9.072 1.00 1.75 N ATOM 203 CA GLY A 13 8.640 0.887 7.720 1.00 1.52 C ATOM 204 C GLY A 13 8.510 -0.274 6.735 1.00 1.35 C ATOM 205 O GLY A 13 8.346 -1.415 7.125 1.00 1.96 O ATOM 0 HA2 GLY A 13 8.042 1.733 7.382 1.00 1.52 H new ATOM 0 HA3 GLY A 13 9.675 1.226 7.764 1.00 1.52 H new ATOM 209 N GLY A 14 8.581 0.011 5.461 1.00 1.41 N ATOM 210 CA GLY A 14 8.461 -1.069 4.439 1.00 1.36 C ATOM 211 C GLY A 14 7.052 -1.060 3.843 1.00 1.13 C ATOM 212 O GLY A 14 6.558 -2.076 3.391 1.00 1.19 O ATOM 0 H GLY A 14 8.717 0.949 5.084 1.00 1.41 H new ATOM 0 HA2 GLY A 14 9.200 -0.922 3.652 1.00 1.36 H new ATOM 0 HA3 GLY A 14 8.668 -2.038 4.894 1.00 1.36 H new ATOM 216 N ILE A 15 6.404 0.080 3.833 1.00 0.96 N ATOM 217 CA ILE A 15 5.029 0.155 3.257 1.00 0.78 C ATOM 218 C ILE A 15 5.105 0.014 1.748 1.00 0.60 C ATOM 219 O ILE A 15 4.576 -0.915 1.171 1.00 0.69 O ATOM 220 CB ILE A 15 4.393 1.503 3.558 1.00 0.67 C ATOM 221 CG1 ILE A 15 4.527 1.845 5.041 1.00 0.93 C ATOM 222 CG2 ILE A 15 2.914 1.426 3.191 1.00 0.64 C ATOM 223 CD1 ILE A 15 3.797 3.161 5.305 1.00 1.14 C ATOM 0 H ILE A 15 6.769 0.959 4.199 1.00 0.96 H new ATOM 0 HA ILE A 15 4.434 -0.645 3.699 1.00 0.78 H new ATOM 0 HB ILE A 15 4.896 2.278 2.980 1.00 0.67 H new ATOM 0 HG12 ILE A 15 4.104 1.048 5.653 1.00 0.93 H new ATOM 0 HG13 ILE A 15 5.578 1.934 5.315 1.00 0.93 H new ATOM 0 HG21 ILE A 15 2.437 2.384 3.399 1.00 0.64 H new ATOM 0 HG22 ILE A 15 2.814 1.194 2.131 1.00 0.64 H new ATOM 0 HG23 ILE A 15 2.433 0.646 3.781 1.00 0.64 H new ATOM 0 HD11 ILE A 15 3.883 3.420 6.360 1.00 1.14 H new ATOM 0 HD12 ILE A 15 4.242 3.951 4.700 1.00 1.14 H new ATOM 0 HD13 ILE A 15 2.745 3.052 5.043 1.00 1.14 H new ATOM 235 N THR A 16 5.740 0.955 1.107 1.00 0.48 N ATOM 236 CA THR A 16 5.841 0.921 -0.372 1.00 0.42 C ATOM 237 C THR A 16 6.565 -0.352 -0.830 1.00 0.48 C ATOM 238 O THR A 16 6.437 -0.766 -1.965 1.00 0.52 O ATOM 239 CB THR A 16 6.607 2.150 -0.872 1.00 0.50 C ATOM 240 OG1 THR A 16 6.929 1.977 -2.245 1.00 0.60 O ATOM 241 CG2 THR A 16 7.890 2.329 -0.062 1.00 0.61 C ATOM 0 H THR A 16 6.196 1.752 1.552 1.00 0.48 H new ATOM 0 HA THR A 16 4.833 0.926 -0.787 1.00 0.42 H new ATOM 0 HB THR A 16 5.985 3.037 -0.751 1.00 0.50 H new ATOM 0 HG1 THR A 16 6.111 2.030 -2.782 1.00 0.60 H new ATOM 0 HG21 THR A 16 8.429 3.205 -0.423 1.00 0.61 H new ATOM 0 HG22 THR A 16 7.640 2.465 0.990 1.00 0.61 H new ATOM 0 HG23 THR A 16 8.517 1.445 -0.174 1.00 0.61 H new ATOM 249 N ASP A 17 7.328 -0.971 0.039 1.00 0.56 N ATOM 250 CA ASP A 17 8.064 -2.210 -0.351 1.00 0.66 C ATOM 251 C ASP A 17 7.077 -3.369 -0.518 1.00 0.63 C ATOM 252 O ASP A 17 6.918 -3.909 -1.596 1.00 0.66 O ATOM 253 CB ASP A 17 9.081 -2.561 0.736 1.00 0.81 C ATOM 254 CG ASP A 17 10.403 -1.847 0.448 1.00 1.56 C ATOM 255 OD1 ASP A 17 10.507 -0.679 0.783 1.00 2.84 O ATOM 256 OD2 ASP A 17 11.288 -2.482 -0.103 1.00 2.05 O ATOM 0 H ASP A 17 7.471 -0.669 1.003 1.00 0.56 H new ATOM 0 HA ASP A 17 8.581 -2.039 -1.295 1.00 0.66 H new ATOM 0 HB2 ASP A 17 8.701 -2.265 1.714 1.00 0.81 H new ATOM 0 HB3 ASP A 17 9.237 -3.639 0.768 1.00 0.81 H new ATOM 261 N MET A 18 6.419 -3.758 0.546 1.00 0.69 N ATOM 262 CA MET A 18 5.445 -4.887 0.460 1.00 0.71 C ATOM 263 C MET A 18 4.267 -4.509 -0.448 1.00 0.66 C ATOM 264 O MET A 18 3.550 -5.371 -0.928 1.00 0.69 O ATOM 265 CB MET A 18 4.925 -5.218 1.863 1.00 0.79 C ATOM 266 CG MET A 18 5.737 -6.375 2.449 1.00 1.33 C ATOM 267 SD MET A 18 5.500 -6.436 4.243 1.00 2.34 S ATOM 268 CE MET A 18 5.970 -8.168 4.473 1.00 2.46 C ATOM 0 H MET A 18 6.515 -3.341 1.472 1.00 0.69 H new ATOM 0 HA MET A 18 5.948 -5.757 0.038 1.00 0.71 H new ATOM 0 HB2 MET A 18 5.003 -4.342 2.507 1.00 0.79 H new ATOM 0 HB3 MET A 18 3.870 -5.487 1.817 1.00 0.79 H new ATOM 0 HG2 MET A 18 5.424 -7.317 1.998 1.00 1.33 H new ATOM 0 HG3 MET A 18 6.794 -6.246 2.216 1.00 1.33 H new ATOM 0 HE1 MET A 18 5.896 -8.428 5.529 1.00 2.46 H new ATOM 0 HE2 MET A 18 5.302 -8.806 3.894 1.00 2.46 H new ATOM 0 HE3 MET A 18 6.996 -8.315 4.135 1.00 2.46 H new ATOM 278 N LEU A 19 4.067 -3.236 -0.705 1.00 0.62 N ATOM 279 CA LEU A 19 2.944 -2.823 -1.594 1.00 0.60 C ATOM 280 C LEU A 19 3.389 -3.013 -3.043 1.00 0.58 C ATOM 281 O LEU A 19 2.605 -3.341 -3.913 1.00 0.58 O ATOM 282 CB LEU A 19 2.584 -1.352 -1.349 1.00 0.60 C ATOM 283 CG LEU A 19 1.056 -1.195 -1.339 1.00 0.53 C ATOM 284 CD1 LEU A 19 0.561 -1.079 0.104 1.00 1.72 C ATOM 285 CD2 LEU A 19 0.657 0.065 -2.113 1.00 1.66 C ATOM 0 H LEU A 19 4.633 -2.472 -0.337 1.00 0.62 H new ATOM 0 HA LEU A 19 2.063 -3.429 -1.385 1.00 0.60 H new ATOM 0 HB2 LEU A 19 3.001 -1.018 -0.399 1.00 0.60 H new ATOM 0 HB3 LEU A 19 3.020 -0.725 -2.127 1.00 0.60 H new ATOM 0 HG LEU A 19 0.606 -2.068 -1.812 1.00 0.53 H new ATOM 0 HD11 LEU A 19 -0.523 -0.968 0.109 1.00 1.72 H new ATOM 0 HD12 LEU A 19 0.836 -1.978 0.656 1.00 1.72 H new ATOM 0 HD13 LEU A 19 1.017 -0.209 0.576 1.00 1.72 H new ATOM 0 HD21 LEU A 19 -0.428 0.170 -2.102 1.00 1.66 H new ATOM 0 HD22 LEU A 19 1.111 0.938 -1.645 1.00 1.66 H new ATOM 0 HD23 LEU A 19 1.003 -0.016 -3.143 1.00 1.66 H new ATOM 297 N VAL A 20 4.657 -2.817 -3.293 1.00 0.65 N ATOM 298 CA VAL A 20 5.199 -2.988 -4.663 1.00 0.66 C ATOM 299 C VAL A 20 5.445 -4.484 -4.939 1.00 0.70 C ATOM 300 O VAL A 20 5.675 -4.872 -6.066 1.00 0.78 O ATOM 301 CB VAL A 20 6.508 -2.189 -4.771 1.00 0.66 C ATOM 302 CG1 VAL A 20 7.202 -2.469 -6.103 1.00 0.80 C ATOM 303 CG2 VAL A 20 6.189 -0.694 -4.683 1.00 0.59 C ATOM 0 H VAL A 20 5.346 -2.542 -2.593 1.00 0.65 H new ATOM 0 HA VAL A 20 4.490 -2.619 -5.404 1.00 0.66 H new ATOM 0 HB VAL A 20 7.170 -2.488 -3.958 1.00 0.66 H new ATOM 0 HG11 VAL A 20 8.126 -1.894 -6.160 1.00 0.80 H new ATOM 0 HG12 VAL A 20 7.431 -3.532 -6.178 1.00 0.80 H new ATOM 0 HG13 VAL A 20 6.545 -2.181 -6.923 1.00 0.80 H new ATOM 0 HG21 VAL A 20 7.112 -0.120 -4.759 1.00 0.59 H new ATOM 0 HG22 VAL A 20 5.521 -0.416 -5.498 1.00 0.59 H new ATOM 0 HG23 VAL A 20 5.706 -0.480 -3.729 1.00 0.59 H new ATOM 313 N GLU A 21 5.396 -5.326 -3.927 1.00 0.70 N ATOM 314 CA GLU A 21 5.617 -6.788 -4.149 1.00 0.74 C ATOM 315 C GLU A 21 4.311 -7.411 -4.649 1.00 0.76 C ATOM 316 O GLU A 21 4.265 -8.037 -5.696 1.00 0.68 O ATOM 317 CB GLU A 21 6.032 -7.449 -2.833 1.00 0.81 C ATOM 318 CG GLU A 21 6.939 -8.646 -3.123 1.00 1.24 C ATOM 319 CD GLU A 21 7.233 -9.391 -1.820 1.00 2.00 C ATOM 320 OE1 GLU A 21 7.695 -8.753 -0.888 1.00 2.96 O ATOM 321 OE2 GLU A 21 6.991 -10.586 -1.776 1.00 2.82 O ATOM 0 H GLU A 21 5.212 -5.059 -2.960 1.00 0.70 H new ATOM 0 HA GLU A 21 6.406 -6.938 -4.886 1.00 0.74 H new ATOM 0 HB2 GLU A 21 6.553 -6.729 -2.202 1.00 0.81 H new ATOM 0 HB3 GLU A 21 5.149 -7.774 -2.283 1.00 0.81 H new ATOM 0 HG2 GLU A 21 6.459 -9.315 -3.837 1.00 1.24 H new ATOM 0 HG3 GLU A 21 7.870 -8.309 -3.579 1.00 1.24 H new ATOM 328 N LEU A 22 3.239 -7.221 -3.915 1.00 0.95 N ATOM 329 CA LEU A 22 1.920 -7.775 -4.345 1.00 1.03 C ATOM 330 C LEU A 22 1.569 -7.138 -5.705 1.00 0.95 C ATOM 331 O LEU A 22 0.971 -7.764 -6.559 1.00 0.91 O ATOM 332 CB LEU A 22 0.889 -7.492 -3.205 1.00 1.48 C ATOM 333 CG LEU A 22 -0.491 -6.971 -3.678 1.00 1.04 C ATOM 334 CD1 LEU A 22 -0.360 -5.540 -4.209 1.00 2.16 C ATOM 335 CD2 LEU A 22 -1.092 -7.890 -4.755 1.00 1.52 C ATOM 0 H LEU A 22 3.224 -6.705 -3.035 1.00 0.95 H new ATOM 0 HA LEU A 22 1.925 -8.854 -4.497 1.00 1.03 H new ATOM 0 HB2 LEU A 22 0.738 -8.410 -2.638 1.00 1.48 H new ATOM 0 HB3 LEU A 22 1.320 -6.762 -2.520 1.00 1.48 H new ATOM 0 HG LEU A 22 -1.167 -6.971 -2.823 1.00 1.04 H new ATOM 0 HD11 LEU A 22 -1.336 -5.184 -4.539 1.00 2.16 H new ATOM 0 HD12 LEU A 22 0.015 -4.891 -3.417 1.00 2.16 H new ATOM 0 HD13 LEU A 22 0.334 -5.526 -5.049 1.00 2.16 H new ATOM 0 HD21 LEU A 22 -2.060 -7.499 -5.068 1.00 1.52 H new ATOM 0 HD22 LEU A 22 -0.422 -7.930 -5.614 1.00 1.52 H new ATOM 0 HD23 LEU A 22 -1.220 -8.893 -4.348 1.00 1.52 H new ATOM 347 N ALA A 23 1.970 -5.908 -5.913 1.00 1.03 N ATOM 348 CA ALA A 23 1.700 -5.236 -7.217 1.00 1.14 C ATOM 349 C ALA A 23 2.710 -5.746 -8.251 1.00 1.02 C ATOM 350 O ALA A 23 2.439 -5.775 -9.437 1.00 1.14 O ATOM 351 CB ALA A 23 1.846 -3.721 -7.056 1.00 1.41 C ATOM 0 H ALA A 23 2.474 -5.340 -5.232 1.00 1.03 H new ATOM 0 HA ALA A 23 0.686 -5.460 -7.548 1.00 1.14 H new ATOM 0 HB1 ALA A 23 1.648 -3.233 -8.010 1.00 1.41 H new ATOM 0 HB2 ALA A 23 1.134 -3.364 -6.311 1.00 1.41 H new ATOM 0 HB3 ALA A 23 2.860 -3.486 -6.731 1.00 1.41 H new ATOM 357 N ASN A 24 3.868 -6.171 -7.800 1.00 0.88 N ATOM 358 CA ASN A 24 4.898 -6.706 -8.735 1.00 0.91 C ATOM 359 C ASN A 24 4.490 -8.108 -9.212 1.00 0.86 C ATOM 360 O ASN A 24 5.140 -8.668 -10.071 1.00 1.04 O ATOM 361 CB ASN A 24 6.251 -6.791 -8.020 1.00 0.90 C ATOM 362 CG ASN A 24 7.075 -5.535 -8.322 1.00 2.03 C ATOM 363 OD1 ASN A 24 6.852 -4.869 -9.314 1.00 2.65 O ATOM 364 ND2 ASN A 24 8.027 -5.185 -7.502 1.00 3.06 N ATOM 0 H ASN A 24 4.141 -6.168 -6.817 1.00 0.88 H new ATOM 0 HA ASN A 24 4.979 -6.039 -9.593 1.00 0.91 H new ATOM 0 HB2 ASN A 24 6.100 -6.888 -6.945 1.00 0.90 H new ATOM 0 HB3 ASN A 24 6.791 -7.679 -8.348 1.00 0.90 H new ATOM 0 HD21 ASN A 24 8.584 -4.352 -7.693 1.00 3.06 H new ATOM 0 HD22 ASN A 24 8.214 -5.744 -6.670 1.00 3.06 H new ATOM 371 N PHE A 25 3.421 -8.675 -8.652 1.00 0.74 N ATOM 372 CA PHE A 25 2.923 -10.049 -9.045 1.00 0.81 C ATOM 373 C PHE A 25 3.209 -10.348 -10.529 1.00 1.00 C ATOM 374 O PHE A 25 3.691 -11.409 -10.877 1.00 1.27 O ATOM 375 CB PHE A 25 1.401 -10.096 -8.800 1.00 0.75 C ATOM 376 CG PHE A 25 1.071 -11.015 -7.641 1.00 0.88 C ATOM 377 CD1 PHE A 25 1.643 -12.292 -7.560 1.00 2.08 C ATOM 378 CD2 PHE A 25 0.178 -10.587 -6.650 1.00 2.12 C ATOM 379 CE1 PHE A 25 1.326 -13.134 -6.489 1.00 2.35 C ATOM 380 CE2 PHE A 25 -0.139 -11.430 -5.579 1.00 2.20 C ATOM 381 CZ PHE A 25 0.437 -12.703 -5.498 1.00 1.53 C ATOM 0 H PHE A 25 2.865 -8.227 -7.923 1.00 0.74 H new ATOM 0 HA PHE A 25 3.441 -10.799 -8.447 1.00 0.81 H new ATOM 0 HB2 PHE A 25 1.031 -9.092 -8.591 1.00 0.75 H new ATOM 0 HB3 PHE A 25 0.894 -10.442 -9.700 1.00 0.75 H new ATOM 0 HD1 PHE A 25 2.329 -12.626 -8.325 1.00 2.08 H new ATOM 0 HD2 PHE A 25 -0.267 -9.605 -6.713 1.00 2.12 H new ATOM 0 HE1 PHE A 25 1.768 -14.118 -6.427 1.00 2.35 H new ATOM 0 HE2 PHE A 25 -0.827 -11.099 -4.816 1.00 2.20 H new ATOM 0 HZ PHE A 25 0.195 -13.353 -4.670 1.00 1.53 H new ATOM 391 N GLU A 26 2.943 -9.396 -11.390 1.00 1.04 N ATOM 392 CA GLU A 26 3.215 -9.569 -12.859 1.00 1.31 C ATOM 393 C GLU A 26 2.733 -10.935 -13.372 1.00 1.34 C ATOM 394 O GLU A 26 3.266 -11.466 -14.329 1.00 1.73 O ATOM 395 CB GLU A 26 4.721 -9.447 -13.106 1.00 1.68 C ATOM 396 CG GLU A 26 5.090 -7.975 -13.299 1.00 2.73 C ATOM 397 CD GLU A 26 4.976 -7.610 -14.779 1.00 3.26 C ATOM 398 OE1 GLU A 26 3.876 -7.307 -15.212 1.00 4.29 O ATOM 399 OE2 GLU A 26 5.991 -7.638 -15.456 1.00 3.61 O ATOM 0 H GLU A 26 2.543 -8.492 -11.137 1.00 1.04 H new ATOM 0 HA GLU A 26 2.669 -8.794 -13.397 1.00 1.31 H new ATOM 0 HB2 GLU A 26 5.273 -9.864 -12.264 1.00 1.68 H new ATOM 0 HB3 GLU A 26 5.003 -10.022 -13.988 1.00 1.68 H new ATOM 0 HG2 GLU A 26 4.429 -7.343 -12.706 1.00 2.73 H new ATOM 0 HG3 GLU A 26 6.105 -7.794 -12.946 1.00 2.73 H new ATOM 406 N LYS A 27 1.732 -11.503 -12.751 1.00 1.18 N ATOM 407 CA LYS A 27 1.216 -12.828 -13.207 1.00 1.36 C ATOM 408 C LYS A 27 -0.280 -12.914 -12.905 1.00 1.35 C ATOM 409 O LYS A 27 -1.105 -12.897 -13.800 1.00 1.52 O ATOM 410 CB LYS A 27 1.959 -13.951 -12.475 1.00 1.63 C ATOM 411 CG LYS A 27 2.227 -15.106 -13.442 1.00 2.00 C ATOM 412 CD LYS A 27 3.582 -14.900 -14.120 1.00 3.39 C ATOM 413 CE LYS A 27 4.670 -15.615 -13.315 1.00 3.84 C ATOM 414 NZ LYS A 27 5.878 -15.800 -14.168 1.00 5.20 N ATOM 0 H LYS A 27 1.249 -11.105 -11.946 1.00 1.18 H new ATOM 0 HA LYS A 27 1.378 -12.936 -14.279 1.00 1.36 H new ATOM 0 HB2 LYS A 27 2.900 -13.576 -12.072 1.00 1.63 H new ATOM 0 HB3 LYS A 27 1.367 -14.301 -11.630 1.00 1.63 H new ATOM 0 HG2 LYS A 27 2.218 -16.054 -12.904 1.00 2.00 H new ATOM 0 HG3 LYS A 27 1.437 -15.157 -14.192 1.00 2.00 H new ATOM 0 HD2 LYS A 27 3.554 -15.288 -15.138 1.00 3.39 H new ATOM 0 HD3 LYS A 27 3.807 -13.836 -14.191 1.00 3.39 H new ATOM 0 HE2 LYS A 27 4.923 -15.033 -12.429 1.00 3.84 H new ATOM 0 HE3 LYS A 27 4.305 -16.582 -12.968 1.00 3.84 H new ATOM 0 HZ1 LYS A 27 6.618 -16.286 -13.622 1.00 5.20 H new ATOM 0 HZ2 LYS A 27 5.631 -16.372 -15.001 1.00 5.20 H new ATOM 0 HZ3 LYS A 27 6.230 -14.872 -14.478 1.00 5.20 H new ATOM 428 N ASN A 28 -0.632 -12.990 -11.649 1.00 1.37 N ATOM 429 CA ASN A 28 -2.072 -13.062 -11.272 1.00 1.64 C ATOM 430 C ASN A 28 -2.655 -11.646 -11.241 1.00 1.55 C ATOM 431 O ASN A 28 -3.844 -11.452 -11.414 1.00 2.01 O ATOM 432 CB ASN A 28 -2.202 -13.696 -9.886 1.00 1.87 C ATOM 433 CG ASN A 28 -3.627 -14.218 -9.695 1.00 2.51 C ATOM 434 OD1 ASN A 28 -4.471 -13.532 -9.154 1.00 3.14 O ATOM 435 ND2 ASN A 28 -3.933 -15.414 -10.119 1.00 3.11 N ATOM 0 H ASN A 28 0.020 -13.005 -10.865 1.00 1.37 H new ATOM 0 HA ASN A 28 -2.613 -13.666 -12.000 1.00 1.64 H new ATOM 0 HB2 ASN A 28 -1.487 -14.512 -9.779 1.00 1.87 H new ATOM 0 HB3 ASN A 28 -1.966 -12.962 -9.115 1.00 1.87 H new ATOM 0 HD21 ASN A 28 -4.880 -15.772 -9.996 1.00 3.11 H new ATOM 0 HD22 ASN A 28 -3.225 -15.991 -10.573 1.00 3.11 H new ATOM 442 N VAL A 29 -1.825 -10.657 -11.015 1.00 1.19 N ATOM 443 CA VAL A 29 -2.318 -9.252 -10.963 1.00 1.28 C ATOM 444 C VAL A 29 -1.557 -8.409 -11.995 1.00 1.70 C ATOM 445 O VAL A 29 -1.183 -7.280 -11.738 1.00 2.52 O ATOM 446 CB VAL A 29 -2.081 -8.692 -9.555 1.00 1.06 C ATOM 447 CG1 VAL A 29 -2.760 -7.331 -9.418 1.00 1.36 C ATOM 448 CG2 VAL A 29 -2.672 -9.651 -8.516 1.00 1.27 C ATOM 0 H VAL A 29 -0.822 -10.767 -10.864 1.00 1.19 H new ATOM 0 HA VAL A 29 -3.383 -9.221 -11.192 1.00 1.28 H new ATOM 0 HB VAL A 29 -1.009 -8.583 -9.391 1.00 1.06 H new ATOM 0 HG11 VAL A 29 -2.588 -6.938 -8.416 1.00 1.36 H new ATOM 0 HG12 VAL A 29 -2.346 -6.642 -10.154 1.00 1.36 H new ATOM 0 HG13 VAL A 29 -3.831 -7.440 -9.586 1.00 1.36 H new ATOM 0 HG21 VAL A 29 -2.503 -9.253 -7.516 1.00 1.27 H new ATOM 0 HG22 VAL A 29 -3.743 -9.759 -8.688 1.00 1.27 H new ATOM 0 HG23 VAL A 29 -2.191 -10.625 -8.605 1.00 1.27 H new ATOM 496 N ILE A 33 -5.495 -4.406 -14.625 1.00 2.69 N ATOM 497 CA ILE A 33 -6.728 -4.855 -13.926 1.00 1.91 C ATOM 498 C ILE A 33 -7.198 -3.788 -12.932 1.00 2.18 C ATOM 499 O ILE A 33 -6.420 -2.986 -12.453 1.00 2.97 O ATOM 500 CB ILE A 33 -6.427 -6.157 -13.181 1.00 1.73 C ATOM 501 CG1 ILE A 33 -5.765 -7.166 -14.130 1.00 2.25 C ATOM 502 CG2 ILE A 33 -7.724 -6.743 -12.660 1.00 2.74 C ATOM 503 CD1 ILE A 33 -5.321 -8.398 -13.337 1.00 2.56 C ATOM 0 HA ILE A 33 -7.519 -5.017 -14.658 1.00 1.91 H new ATOM 0 HB ILE A 33 -5.751 -5.947 -12.352 1.00 1.73 H new ATOM 0 HG12 ILE A 33 -6.465 -7.457 -14.913 1.00 2.25 H new ATOM 0 HG13 ILE A 33 -4.907 -6.709 -14.623 1.00 2.25 H new ATOM 0 HG21 ILE A 33 -7.516 -7.671 -12.128 1.00 2.74 H new ATOM 0 HG22 ILE A 33 -8.197 -6.034 -11.981 1.00 2.74 H new ATOM 0 HG23 ILE A 33 -8.393 -6.946 -13.496 1.00 2.74 H new ATOM 0 HD11 ILE A 33 -4.851 -9.114 -14.011 1.00 2.56 H new ATOM 0 HD12 ILE A 33 -4.607 -8.099 -12.570 1.00 2.56 H new ATOM 0 HD13 ILE A 33 -6.189 -8.859 -12.865 1.00 2.56 H new ATOM 515 N HIS A 34 -8.473 -3.780 -12.620 1.00 2.22 N ATOM 516 CA HIS A 34 -9.010 -2.773 -11.655 1.00 2.50 C ATOM 517 C HIS A 34 -8.380 -3.004 -10.279 1.00 1.86 C ATOM 518 O HIS A 34 -7.907 -2.080 -9.645 1.00 2.21 O ATOM 519 CB HIS A 34 -10.537 -2.898 -11.559 1.00 3.26 C ATOM 520 CG HIS A 34 -10.925 -4.330 -11.304 1.00 3.15 C ATOM 521 ND1 HIS A 34 -11.046 -4.846 -10.023 1.00 3.72 N ATOM 522 CD2 HIS A 34 -11.224 -5.365 -12.156 1.00 3.43 C ATOM 523 CE1 HIS A 34 -11.405 -6.139 -10.140 1.00 3.84 C ATOM 524 NE2 HIS A 34 -11.527 -6.505 -11.418 1.00 3.68 N ATOM 0 H HIS A 34 -9.165 -4.430 -12.994 1.00 2.22 H new ATOM 0 HA HIS A 34 -8.762 -1.771 -12.004 1.00 2.50 H new ATOM 0 HB2 HIS A 34 -10.912 -2.263 -10.756 1.00 3.26 H new ATOM 0 HB3 HIS A 34 -10.997 -2.548 -12.483 1.00 3.26 H new ATOM 0 HD2 HIS A 34 -11.224 -5.303 -13.234 1.00 3.43 H new ATOM 0 HE1 HIS A 34 -11.574 -6.799 -9.302 1.00 3.84 H new ATOM 0 HE2 HIS A 34 -11.787 -7.424 -11.777 1.00 3.68 H new ATOM 532 N LYS A 35 -8.353 -4.232 -9.823 1.00 1.40 N ATOM 533 CA LYS A 35 -7.731 -4.527 -8.497 1.00 1.01 C ATOM 534 C LYS A 35 -6.226 -4.266 -8.596 1.00 0.83 C ATOM 535 O LYS A 35 -5.583 -3.903 -7.632 1.00 0.84 O ATOM 536 CB LYS A 35 -7.976 -5.992 -8.129 1.00 1.34 C ATOM 537 CG LYS A 35 -9.253 -6.100 -7.294 1.00 1.97 C ATOM 538 CD LYS A 35 -9.615 -7.574 -7.102 1.00 2.43 C ATOM 539 CE LYS A 35 -10.251 -7.768 -5.724 1.00 2.80 C ATOM 540 NZ LYS A 35 -11.153 -8.955 -5.755 1.00 3.55 N ATOM 0 H LYS A 35 -8.735 -5.042 -10.312 1.00 1.40 H new ATOM 0 HA LYS A 35 -8.170 -3.891 -7.729 1.00 1.01 H new ATOM 0 HB2 LYS A 35 -8.067 -6.595 -9.032 1.00 1.34 H new ATOM 0 HB3 LYS A 35 -7.128 -6.384 -7.568 1.00 1.34 H new ATOM 0 HG2 LYS A 35 -9.108 -5.621 -6.326 1.00 1.97 H new ATOM 0 HG3 LYS A 35 -10.070 -5.576 -7.790 1.00 1.97 H new ATOM 0 HD2 LYS A 35 -10.306 -7.894 -7.882 1.00 2.43 H new ATOM 0 HD3 LYS A 35 -8.723 -8.193 -7.193 1.00 2.43 H new ATOM 0 HE2 LYS A 35 -9.476 -7.907 -4.970 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -10.814 -6.878 -5.443 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -11.585 -9.087 -4.818 1.00 3.55 H new ATOM 0 HZ2 LYS A 35 -11.900 -8.805 -6.463 1.00 3.55 H new ATOM 0 HZ3 LYS A 35 -10.604 -9.802 -6.005 1.00 3.55 H new ATOM 554 N TYR A 36 -5.671 -4.450 -9.765 1.00 0.80 N ATOM 555 CA TYR A 36 -4.216 -4.218 -9.974 1.00 0.71 C ATOM 556 C TYR A 36 -3.899 -2.728 -9.766 1.00 0.65 C ATOM 557 O TYR A 36 -2.836 -2.374 -9.290 1.00 0.70 O ATOM 558 CB TYR A 36 -3.875 -4.652 -11.408 1.00 0.80 C ATOM 559 CG TYR A 36 -2.442 -4.336 -11.755 1.00 0.83 C ATOM 560 CD1 TYR A 36 -1.409 -4.678 -10.878 1.00 1.92 C ATOM 561 CD2 TYR A 36 -2.151 -3.708 -12.970 1.00 2.10 C ATOM 562 CE1 TYR A 36 -0.084 -4.390 -11.214 1.00 2.07 C ATOM 563 CE2 TYR A 36 -0.828 -3.419 -13.307 1.00 2.13 C ATOM 564 CZ TYR A 36 0.209 -3.760 -12.430 1.00 1.18 C ATOM 565 OH TYR A 36 1.518 -3.475 -12.762 1.00 1.44 O ATOM 0 H TYR A 36 -6.176 -4.757 -10.597 1.00 0.80 H new ATOM 0 HA TYR A 36 -3.622 -4.792 -9.263 1.00 0.71 H new ATOM 0 HB2 TYR A 36 -4.049 -5.723 -11.516 1.00 0.80 H new ATOM 0 HB3 TYR A 36 -4.540 -4.148 -12.110 1.00 0.80 H new ATOM 0 HD1 TYR A 36 -1.635 -5.165 -9.941 1.00 1.92 H new ATOM 0 HD2 TYR A 36 -2.950 -3.447 -13.648 1.00 2.10 H new ATOM 0 HE1 TYR A 36 0.714 -4.653 -10.536 1.00 2.07 H new ATOM 0 HE2 TYR A 36 -0.604 -2.932 -14.245 1.00 2.13 H new ATOM 0 HH TYR A 36 1.545 -3.039 -13.639 1.00 1.44 H new ATOM 575 N ASN A 37 -4.812 -1.857 -10.121 1.00 0.64 N ATOM 576 CA ASN A 37 -4.570 -0.391 -9.946 1.00 0.63 C ATOM 577 C ASN A 37 -4.750 0.014 -8.473 1.00 0.59 C ATOM 578 O ASN A 37 -4.400 1.109 -8.081 1.00 0.64 O ATOM 579 CB ASN A 37 -5.563 0.392 -10.808 1.00 0.73 C ATOM 580 CG ASN A 37 -4.966 0.615 -12.199 1.00 1.70 C ATOM 581 OD1 ASN A 37 -5.307 -0.077 -13.137 1.00 2.83 O ATOM 582 ND2 ASN A 37 -4.082 1.561 -12.372 1.00 2.81 N ATOM 0 H ASN A 37 -5.717 -2.099 -10.525 1.00 0.64 H new ATOM 0 HA ASN A 37 -3.548 -0.165 -10.252 1.00 0.63 H new ATOM 0 HB2 ASN A 37 -6.502 -0.155 -10.887 1.00 0.73 H new ATOM 0 HB3 ASN A 37 -5.790 1.350 -10.340 1.00 0.73 H new ATOM 0 HD21 ASN A 37 -3.678 1.719 -13.295 1.00 2.81 H new ATOM 0 HD22 ASN A 37 -3.796 2.142 -11.584 1.00 2.81 H new ATOM 589 N ALA A 38 -5.299 -0.854 -7.661 1.00 0.58 N ATOM 590 CA ALA A 38 -5.509 -0.528 -6.218 1.00 0.61 C ATOM 591 C ALA A 38 -4.161 -0.399 -5.506 1.00 0.54 C ATOM 592 O ALA A 38 -3.988 0.407 -4.611 1.00 0.54 O ATOM 593 CB ALA A 38 -6.297 -1.671 -5.567 1.00 0.70 C ATOM 0 H ALA A 38 -5.614 -1.783 -7.939 1.00 0.58 H new ATOM 0 HA ALA A 38 -6.053 0.413 -6.137 1.00 0.61 H new ATOM 0 HB1 ALA A 38 -6.458 -1.447 -4.512 1.00 0.70 H new ATOM 0 HB2 ALA A 38 -7.260 -1.780 -6.066 1.00 0.70 H new ATOM 0 HB3 ALA A 38 -5.734 -2.600 -5.659 1.00 0.70 H new ATOM 599 N TYR A 39 -3.226 -1.220 -5.879 1.00 0.54 N ATOM 600 CA TYR A 39 -1.883 -1.210 -5.212 1.00 0.55 C ATOM 601 C TYR A 39 -0.939 -0.251 -5.936 1.00 0.50 C ATOM 602 O TYR A 39 0.012 0.241 -5.362 1.00 0.50 O ATOM 603 CB TYR A 39 -1.267 -2.626 -5.218 1.00 0.65 C ATOM 604 CG TYR A 39 -2.347 -3.682 -5.345 1.00 0.71 C ATOM 605 CD1 TYR A 39 -3.214 -3.930 -4.275 1.00 1.66 C ATOM 606 CD2 TYR A 39 -2.484 -4.398 -6.538 1.00 1.65 C ATOM 607 CE1 TYR A 39 -4.218 -4.895 -4.400 1.00 1.66 C ATOM 608 CE2 TYR A 39 -3.486 -5.362 -6.662 1.00 1.74 C ATOM 609 CZ TYR A 39 -4.355 -5.612 -5.594 1.00 0.89 C ATOM 610 OH TYR A 39 -5.346 -6.565 -5.717 1.00 1.00 O ATOM 0 H TYR A 39 -3.328 -1.908 -6.625 1.00 0.54 H new ATOM 0 HA TYR A 39 -2.018 -0.879 -4.182 1.00 0.55 H new ATOM 0 HB2 TYR A 39 -0.563 -2.718 -6.045 1.00 0.65 H new ATOM 0 HB3 TYR A 39 -0.702 -2.786 -4.300 1.00 0.65 H new ATOM 0 HD1 TYR A 39 -3.108 -3.377 -3.354 1.00 1.66 H new ATOM 0 HD2 TYR A 39 -1.815 -4.205 -7.363 1.00 1.65 H new ATOM 0 HE1 TYR A 39 -4.888 -5.087 -3.575 1.00 1.66 H new ATOM 0 HE2 TYR A 39 -3.591 -5.916 -7.583 1.00 1.74 H new ATOM 0 HH TYR A 39 -6.111 -6.315 -5.158 1.00 1.00 H new ATOM 620 N ARG A 40 -1.189 0.011 -7.191 1.00 0.51 N ATOM 621 CA ARG A 40 -0.306 0.933 -7.957 1.00 0.53 C ATOM 622 C ARG A 40 -0.548 2.371 -7.480 1.00 0.50 C ATOM 623 O ARG A 40 0.380 3.130 -7.264 1.00 0.53 O ATOM 624 CB ARG A 40 -0.641 0.806 -9.447 1.00 0.61 C ATOM 625 CG ARG A 40 0.648 0.671 -10.263 1.00 1.08 C ATOM 626 CD ARG A 40 1.472 1.956 -10.147 1.00 1.03 C ATOM 627 NE ARG A 40 1.148 2.858 -11.296 1.00 2.12 N ATOM 628 CZ ARG A 40 1.510 4.126 -11.298 1.00 3.18 C ATOM 629 NH1 ARG A 40 2.174 4.653 -10.295 1.00 3.97 N ATOM 630 NH2 ARG A 40 1.202 4.874 -12.321 1.00 4.25 N ATOM 0 H ARG A 40 -1.971 -0.376 -7.719 1.00 0.51 H new ATOM 0 HA ARG A 40 0.742 0.679 -7.798 1.00 0.53 H new ATOM 0 HB2 ARG A 40 -1.279 -0.062 -9.612 1.00 0.61 H new ATOM 0 HB3 ARG A 40 -1.201 1.680 -9.778 1.00 0.61 H new ATOM 0 HG2 ARG A 40 1.229 -0.178 -9.904 1.00 1.08 H new ATOM 0 HG3 ARG A 40 0.409 0.475 -11.308 1.00 1.08 H new ATOM 0 HD2 ARG A 40 1.254 2.457 -9.204 1.00 1.03 H new ATOM 0 HD3 ARG A 40 2.536 1.720 -10.144 1.00 1.03 H new ATOM 0 HE ARG A 40 0.636 2.484 -12.095 1.00 2.12 H new ATOM 0 HH11 ARG A 40 2.422 4.079 -9.489 1.00 3.97 H new ATOM 0 HH12 ARG A 40 2.442 5.637 -10.322 1.00 3.97 H new ATOM 0 HH21 ARG A 40 0.687 4.477 -13.107 1.00 4.25 H new ATOM 0 HH22 ARG A 40 1.476 5.856 -12.335 1.00 4.25 H new ATOM 644 N LYS A 41 -1.790 2.742 -7.313 1.00 0.53 N ATOM 645 CA LYS A 41 -2.113 4.123 -6.850 1.00 0.56 C ATOM 646 C LYS A 41 -1.792 4.256 -5.359 1.00 0.52 C ATOM 647 O LYS A 41 -1.228 5.245 -4.926 1.00 0.52 O ATOM 648 CB LYS A 41 -3.605 4.395 -7.078 1.00 0.66 C ATOM 649 CG LYS A 41 -3.792 5.193 -8.373 1.00 1.30 C ATOM 650 CD LYS A 41 -3.918 6.681 -8.043 1.00 1.97 C ATOM 651 CE LYS A 41 -3.585 7.511 -9.283 1.00 3.05 C ATOM 652 NZ LYS A 41 -3.910 8.942 -9.024 1.00 4.11 N ATOM 0 H LYS A 41 -2.599 2.144 -7.479 1.00 0.53 H new ATOM 0 HA LYS A 41 -1.518 4.843 -7.411 1.00 0.56 H new ATOM 0 HB2 LYS A 41 -4.151 3.454 -7.137 1.00 0.66 H new ATOM 0 HB3 LYS A 41 -4.017 4.950 -6.235 1.00 0.66 H new ATOM 0 HG2 LYS A 41 -2.945 5.028 -9.039 1.00 1.30 H new ATOM 0 HG3 LYS A 41 -4.683 4.850 -8.899 1.00 1.30 H new ATOM 0 HD2 LYS A 41 -4.930 6.904 -7.704 1.00 1.97 H new ATOM 0 HD3 LYS A 41 -3.244 6.941 -7.227 1.00 1.97 H new ATOM 0 HE2 LYS A 41 -2.529 7.406 -9.531 1.00 3.05 H new ATOM 0 HE3 LYS A 41 -4.152 7.148 -10.140 1.00 3.05 H new ATOM 0 HZ1 LYS A 41 -3.684 9.507 -9.867 1.00 4.11 H new ATOM 0 HZ2 LYS A 41 -4.923 9.034 -8.807 1.00 4.11 H new ATOM 0 HZ3 LYS A 41 -3.350 9.285 -8.217 1.00 4.11 H new ATOM 666 N ALA A 42 -2.153 3.274 -4.570 1.00 0.53 N ATOM 667 CA ALA A 42 -1.875 3.349 -3.105 1.00 0.56 C ATOM 668 C ALA A 42 -0.363 3.399 -2.871 1.00 0.51 C ATOM 669 O ALA A 42 0.105 4.016 -1.938 1.00 0.63 O ATOM 670 CB ALA A 42 -2.457 2.121 -2.401 1.00 0.63 C ATOM 0 H ALA A 42 -2.628 2.425 -4.878 1.00 0.53 H new ATOM 0 HA ALA A 42 -2.338 4.249 -2.701 1.00 0.56 H new ATOM 0 HB1 ALA A 42 -2.251 2.182 -1.332 1.00 0.63 H new ATOM 0 HB2 ALA A 42 -3.535 2.087 -2.561 1.00 0.63 H new ATOM 0 HB3 ALA A 42 -2.001 1.218 -2.808 1.00 0.63 H new ATOM 676 N ALA A 43 0.397 2.751 -3.717 1.00 0.54 N ATOM 677 CA ALA A 43 1.883 2.747 -3.562 1.00 0.55 C ATOM 678 C ALA A 43 2.463 4.081 -4.045 1.00 0.52 C ATOM 679 O ALA A 43 3.558 4.454 -3.671 1.00 0.55 O ATOM 680 CB ALA A 43 2.469 1.605 -4.390 1.00 0.63 C ATOM 0 H ALA A 43 0.048 2.220 -4.515 1.00 0.54 H new ATOM 0 HA ALA A 43 2.137 2.610 -2.511 1.00 0.55 H new ATOM 0 HB1 ALA A 43 3.554 1.596 -4.281 1.00 0.63 H new ATOM 0 HB2 ALA A 43 2.062 0.656 -4.041 1.00 0.63 H new ATOM 0 HB3 ALA A 43 2.211 1.747 -5.439 1.00 0.63 H new ATOM 686 N SER A 44 1.745 4.803 -4.869 1.00 0.56 N ATOM 687 CA SER A 44 2.264 6.114 -5.361 1.00 0.57 C ATOM 688 C SER A 44 2.229 7.129 -4.213 1.00 0.45 C ATOM 689 O SER A 44 3.096 7.973 -4.090 1.00 0.43 O ATOM 690 CB SER A 44 1.385 6.609 -6.509 1.00 0.71 C ATOM 691 OG SER A 44 1.737 7.951 -6.823 1.00 1.87 O ATOM 0 H SER A 44 0.824 4.541 -5.221 1.00 0.56 H new ATOM 0 HA SER A 44 3.288 5.997 -5.715 1.00 0.57 H new ATOM 0 HB2 SER A 44 1.516 5.972 -7.384 1.00 0.71 H new ATOM 0 HB3 SER A 44 0.333 6.553 -6.228 1.00 0.71 H new ATOM 0 HG SER A 44 1.177 8.272 -7.560 1.00 1.87 H new ATOM 697 N VAL A 45 1.226 7.050 -3.377 1.00 0.45 N ATOM 698 CA VAL A 45 1.109 8.004 -2.231 1.00 0.42 C ATOM 699 C VAL A 45 1.816 7.431 -0.988 1.00 0.36 C ATOM 700 O VAL A 45 2.180 8.165 -0.091 1.00 0.54 O ATOM 701 CB VAL A 45 -0.382 8.236 -1.931 1.00 0.53 C ATOM 702 CG1 VAL A 45 -1.061 6.893 -1.675 1.00 0.56 C ATOM 703 CG2 VAL A 45 -0.559 9.133 -0.695 1.00 0.54 C ATOM 0 H VAL A 45 0.477 6.361 -3.439 1.00 0.45 H new ATOM 0 HA VAL A 45 1.585 8.950 -2.490 1.00 0.42 H new ATOM 0 HB VAL A 45 -0.835 8.731 -2.790 1.00 0.53 H new ATOM 0 HG11 VAL A 45 -2.118 7.054 -1.462 1.00 0.56 H new ATOM 0 HG12 VAL A 45 -0.961 6.261 -2.557 1.00 0.56 H new ATOM 0 HG13 VAL A 45 -0.590 6.404 -0.823 1.00 0.56 H new ATOM 0 HG21 VAL A 45 -1.622 9.283 -0.503 1.00 0.54 H new ATOM 0 HG22 VAL A 45 -0.098 8.656 0.170 1.00 0.54 H new ATOM 0 HG23 VAL A 45 -0.083 10.097 -0.874 1.00 0.54 H new ATOM 713 N ILE A 46 1.996 6.134 -0.922 1.00 0.39 N ATOM 714 CA ILE A 46 2.663 5.521 0.271 1.00 0.52 C ATOM 715 C ILE A 46 4.187 5.720 0.165 1.00 0.48 C ATOM 716 O ILE A 46 4.822 6.207 1.082 1.00 0.58 O ATOM 717 CB ILE A 46 2.253 4.014 0.340 1.00 0.82 C ATOM 718 CG1 ILE A 46 1.175 3.842 1.414 1.00 0.78 C ATOM 719 CG2 ILE A 46 3.425 3.081 0.682 1.00 1.83 C ATOM 720 CD1 ILE A 46 0.456 2.505 1.217 1.00 1.65 C ATOM 0 H ILE A 46 1.710 5.472 -1.643 1.00 0.39 H new ATOM 0 HA ILE A 46 2.345 6.001 1.197 1.00 0.52 H new ATOM 0 HB ILE A 46 1.891 3.739 -0.651 1.00 0.82 H new ATOM 0 HG12 ILE A 46 1.627 3.880 2.405 1.00 0.78 H new ATOM 0 HG13 ILE A 46 0.459 4.662 1.358 1.00 0.78 H new ATOM 0 HG21 ILE A 46 3.072 2.050 0.714 1.00 1.83 H new ATOM 0 HG22 ILE A 46 4.200 3.176 -0.079 1.00 1.83 H new ATOM 0 HG23 ILE A 46 3.836 3.354 1.654 1.00 1.83 H new ATOM 0 HD11 ILE A 46 -0.310 2.387 1.984 1.00 1.65 H new ATOM 0 HD12 ILE A 46 -0.010 2.484 0.232 1.00 1.65 H new ATOM 0 HD13 ILE A 46 1.176 1.690 1.295 1.00 1.65 H new ATOM 732 N ALA A 47 4.770 5.329 -0.937 1.00 0.48 N ATOM 733 CA ALA A 47 6.249 5.469 -1.111 1.00 0.50 C ATOM 734 C ALA A 47 6.665 6.930 -0.919 1.00 0.50 C ATOM 735 O ALA A 47 7.680 7.213 -0.307 1.00 0.58 O ATOM 736 CB ALA A 47 6.636 4.989 -2.505 1.00 0.58 C ATOM 0 H ALA A 47 4.282 4.915 -1.732 1.00 0.48 H new ATOM 0 HA ALA A 47 6.763 4.864 -0.364 1.00 0.50 H new ATOM 0 HB1 ALA A 47 7.713 5.089 -2.638 1.00 0.58 H new ATOM 0 HB2 ALA A 47 6.351 3.943 -2.622 1.00 0.58 H new ATOM 0 HB3 ALA A 47 6.121 5.591 -3.253 1.00 0.58 H new ATOM 742 N LYS A 48 5.877 7.858 -1.401 1.00 0.50 N ATOM 743 CA LYS A 48 6.218 9.298 -1.202 1.00 0.58 C ATOM 744 C LYS A 48 6.057 9.604 0.289 1.00 0.60 C ATOM 745 O LYS A 48 6.794 10.380 0.867 1.00 0.73 O ATOM 746 CB LYS A 48 5.268 10.176 -2.021 1.00 0.64 C ATOM 747 CG LYS A 48 5.920 10.517 -3.363 1.00 1.48 C ATOM 748 CD LYS A 48 5.229 11.739 -3.972 1.00 1.71 C ATOM 749 CE LYS A 48 5.810 12.011 -5.361 1.00 2.52 C ATOM 750 NZ LYS A 48 4.838 12.813 -6.158 1.00 3.32 N ATOM 0 H LYS A 48 5.017 7.682 -1.921 1.00 0.50 H new ATOM 0 HA LYS A 48 7.238 9.502 -1.529 1.00 0.58 H new ATOM 0 HB2 LYS A 48 4.324 9.656 -2.185 1.00 0.64 H new ATOM 0 HB3 LYS A 48 5.037 11.090 -1.474 1.00 0.64 H new ATOM 0 HG2 LYS A 48 6.982 10.719 -3.222 1.00 1.48 H new ATOM 0 HG3 LYS A 48 5.845 9.668 -4.042 1.00 1.48 H new ATOM 0 HD2 LYS A 48 4.155 11.566 -4.042 1.00 1.71 H new ATOM 0 HD3 LYS A 48 5.370 12.608 -3.330 1.00 1.71 H new ATOM 0 HE2 LYS A 48 6.755 12.548 -5.273 1.00 2.52 H new ATOM 0 HE3 LYS A 48 6.024 11.070 -5.868 1.00 2.52 H new ATOM 0 HZ1 LYS A 48 5.233 12.998 -7.102 1.00 3.32 H new ATOM 0 HZ2 LYS A 48 3.947 12.285 -6.252 1.00 3.32 H new ATOM 0 HZ3 LYS A 48 4.655 13.716 -5.676 1.00 3.32 H new ATOM 764 N TYR A 49 5.108 8.957 0.915 1.00 0.60 N ATOM 765 CA TYR A 49 4.875 9.136 2.375 1.00 0.72 C ATOM 766 C TYR A 49 6.150 8.718 3.131 1.00 0.71 C ATOM 767 O TYR A 49 6.885 7.884 2.640 1.00 0.77 O ATOM 768 CB TYR A 49 3.719 8.200 2.774 1.00 1.04 C ATOM 769 CG TYR A 49 2.923 8.767 3.922 1.00 0.82 C ATOM 770 CD1 TYR A 49 2.530 10.109 3.919 1.00 1.84 C ATOM 771 CD2 TYR A 49 2.579 7.941 4.998 1.00 1.56 C ATOM 772 CE1 TYR A 49 1.796 10.626 4.989 1.00 2.19 C ATOM 773 CE2 TYR A 49 1.841 8.458 6.070 1.00 1.54 C ATOM 774 CZ TYR A 49 1.451 9.801 6.065 1.00 1.41 C ATOM 775 OH TYR A 49 0.725 10.313 7.121 1.00 1.90 O ATOM 0 H TYR A 49 4.473 8.299 0.464 1.00 0.60 H new ATOM 0 HA TYR A 49 4.633 10.172 2.614 1.00 0.72 H new ATOM 0 HB2 TYR A 49 3.064 8.043 1.917 1.00 1.04 H new ATOM 0 HB3 TYR A 49 4.118 7.225 3.053 1.00 1.04 H new ATOM 0 HD1 TYR A 49 2.794 10.747 3.088 1.00 1.84 H new ATOM 0 HD2 TYR A 49 2.883 6.905 5.002 1.00 1.56 H new ATOM 0 HE1 TYR A 49 1.495 11.663 4.986 1.00 2.19 H new ATOM 0 HE2 TYR A 49 1.573 7.820 6.900 1.00 1.54 H new ATOM 0 HH TYR A 49 0.569 9.608 7.783 1.00 1.90 H new ATOM 785 N PRO A 50 6.389 9.274 4.312 1.00 0.80 N ATOM 786 CA PRO A 50 7.578 8.898 5.095 1.00 0.94 C ATOM 787 C PRO A 50 7.551 7.397 5.442 1.00 0.99 C ATOM 788 O PRO A 50 8.537 6.862 5.907 1.00 1.20 O ATOM 789 CB PRO A 50 7.512 9.760 6.365 1.00 1.12 C ATOM 790 CG PRO A 50 6.314 10.725 6.210 1.00 1.11 C ATOM 791 CD PRO A 50 5.540 10.304 4.953 1.00 0.94 C ATOM 0 HA PRO A 50 8.502 9.066 4.541 1.00 0.94 H new ATOM 0 HB2 PRO A 50 7.387 9.133 7.248 1.00 1.12 H new ATOM 0 HB3 PRO A 50 8.439 10.318 6.498 1.00 1.12 H new ATOM 0 HG2 PRO A 50 5.671 10.681 7.089 1.00 1.11 H new ATOM 0 HG3 PRO A 50 6.661 11.755 6.120 1.00 1.11 H new ATOM 0 HD2 PRO A 50 4.559 9.904 5.208 1.00 0.94 H new ATOM 0 HD3 PRO A 50 5.376 11.151 4.287 1.00 0.94 H new ATOM 799 N HIS A 51 6.438 6.711 5.216 1.00 0.93 N ATOM 800 CA HIS A 51 6.345 5.248 5.515 1.00 1.10 C ATOM 801 C HIS A 51 6.144 5.026 7.012 1.00 1.03 C ATOM 802 O HIS A 51 5.971 5.959 7.769 1.00 1.66 O ATOM 803 CB HIS A 51 7.594 4.484 5.045 1.00 1.58 C ATOM 804 CG HIS A 51 7.982 4.932 3.662 1.00 1.46 C ATOM 805 ND1 HIS A 51 9.144 5.646 3.414 1.00 2.14 N ATOM 806 CD2 HIS A 51 7.375 4.769 2.442 1.00 2.62 C ATOM 807 CE1 HIS A 51 9.198 5.884 2.091 1.00 2.85 C ATOM 808 NE2 HIS A 51 8.144 5.371 1.452 1.00 3.33 N ATOM 0 H HIS A 51 5.585 7.118 4.832 1.00 0.93 H new ATOM 0 HA HIS A 51 5.487 4.860 4.966 1.00 1.10 H new ATOM 0 HB2 HIS A 51 8.418 4.658 5.737 1.00 1.58 H new ATOM 0 HB3 HIS A 51 7.397 3.412 5.047 1.00 1.58 H new ATOM 0 HD1 HIS A 51 9.832 5.938 4.108 1.00 2.14 H new ATOM 0 HD2 HIS A 51 6.442 4.252 2.276 1.00 2.62 H new ATOM 0 HE1 HIS A 51 9.997 6.424 1.605 1.00 2.85 H new ATOM 816 N LYS A 52 6.154 3.778 7.426 1.00 0.94 N ATOM 817 CA LYS A 52 5.952 3.401 8.868 1.00 1.00 C ATOM 818 C LYS A 52 4.848 4.248 9.523 1.00 1.02 C ATOM 819 O LYS A 52 5.113 5.262 10.142 1.00 1.90 O ATOM 820 CB LYS A 52 7.266 3.546 9.657 1.00 1.32 C ATOM 821 CG LYS A 52 7.917 4.907 9.389 1.00 2.57 C ATOM 822 CD LYS A 52 9.130 5.080 10.306 1.00 3.04 C ATOM 823 CE LYS A 52 9.344 6.567 10.592 1.00 4.37 C ATOM 824 NZ LYS A 52 10.563 6.741 11.433 1.00 4.99 N ATOM 0 H LYS A 52 6.298 2.981 6.806 1.00 0.94 H new ATOM 0 HA LYS A 52 5.637 2.358 8.892 1.00 1.00 H new ATOM 0 HB2 LYS A 52 7.069 3.436 10.723 1.00 1.32 H new ATOM 0 HB3 LYS A 52 7.953 2.748 9.376 1.00 1.32 H new ATOM 0 HG2 LYS A 52 8.223 4.977 8.345 1.00 2.57 H new ATOM 0 HG3 LYS A 52 7.198 5.707 9.564 1.00 2.57 H new ATOM 0 HD2 LYS A 52 8.975 4.538 11.239 1.00 3.04 H new ATOM 0 HD3 LYS A 52 10.018 4.658 9.836 1.00 3.04 H new ATOM 0 HE2 LYS A 52 9.453 7.116 9.657 1.00 4.37 H new ATOM 0 HE3 LYS A 52 8.474 6.979 11.104 1.00 4.37 H new ATOM 0 HZ1 LYS A 52 10.709 7.752 11.628 1.00 4.99 H new ATOM 0 HZ2 LYS A 52 10.442 6.230 12.330 1.00 4.99 H new ATOM 0 HZ3 LYS A 52 11.390 6.363 10.928 1.00 4.99 H new ATOM 838 N ILE A 53 3.614 3.831 9.391 1.00 1.08 N ATOM 839 CA ILE A 53 2.489 4.599 10.002 1.00 1.28 C ATOM 840 C ILE A 53 2.204 4.060 11.405 1.00 1.39 C ATOM 841 O ILE A 53 2.290 2.872 11.652 1.00 1.54 O ATOM 842 CB ILE A 53 1.237 4.458 9.132 1.00 1.40 C ATOM 843 CG1 ILE A 53 0.941 2.975 8.889 1.00 1.89 C ATOM 844 CG2 ILE A 53 1.469 5.154 7.790 1.00 1.75 C ATOM 845 CD1 ILE A 53 -0.529 2.805 8.500 1.00 2.44 C ATOM 0 H ILE A 53 3.338 2.990 8.885 1.00 1.08 H new ATOM 0 HA ILE A 53 2.764 5.652 10.068 1.00 1.28 H new ATOM 0 HB ILE A 53 0.390 4.917 9.642 1.00 1.40 H new ATOM 0 HG12 ILE A 53 1.584 2.590 8.098 1.00 1.89 H new ATOM 0 HG13 ILE A 53 1.160 2.398 9.787 1.00 1.89 H new ATOM 0 HG21 ILE A 53 0.578 5.054 7.170 1.00 1.75 H new ATOM 0 HG22 ILE A 53 1.677 6.211 7.959 1.00 1.75 H new ATOM 0 HG23 ILE A 53 2.317 4.694 7.283 1.00 1.75 H new ATOM 0 HD11 ILE A 53 -0.740 1.750 8.327 1.00 2.44 H new ATOM 0 HD12 ILE A 53 -1.164 3.175 9.305 1.00 2.44 H new ATOM 0 HD13 ILE A 53 -0.732 3.370 7.590 1.00 2.44 H new ATOM 857 N LYS A 54 1.870 4.929 12.325 1.00 1.63 N ATOM 858 CA LYS A 54 1.580 4.478 13.718 1.00 1.91 C ATOM 859 C LYS A 54 0.090 4.159 13.862 1.00 1.92 C ATOM 860 O LYS A 54 -0.299 3.338 14.671 1.00 2.34 O ATOM 861 CB LYS A 54 1.964 5.584 14.706 1.00 2.40 C ATOM 862 CG LYS A 54 1.248 6.884 14.333 1.00 3.85 C ATOM 863 CD LYS A 54 1.330 7.863 15.505 1.00 4.48 C ATOM 864 CE LYS A 54 0.486 7.340 16.668 1.00 4.90 C ATOM 865 NZ LYS A 54 0.294 8.423 17.671 1.00 5.76 N ATOM 0 H LYS A 54 1.786 5.934 12.170 1.00 1.63 H new ATOM 0 HA LYS A 54 2.161 3.581 13.932 1.00 1.91 H new ATOM 0 HB2 LYS A 54 1.695 5.288 15.720 1.00 2.40 H new ATOM 0 HB3 LYS A 54 3.043 5.736 14.694 1.00 2.40 H new ATOM 0 HG2 LYS A 54 1.705 7.322 13.446 1.00 3.85 H new ATOM 0 HG3 LYS A 54 0.206 6.680 14.087 1.00 3.85 H new ATOM 0 HD2 LYS A 54 2.367 7.984 15.820 1.00 4.48 H new ATOM 0 HD3 LYS A 54 0.974 8.846 15.197 1.00 4.48 H new ATOM 0 HE2 LYS A 54 -0.481 6.993 16.302 1.00 4.90 H new ATOM 0 HE3 LYS A 54 0.977 6.484 17.131 1.00 4.90 H new ATOM 0 HZ1 LYS A 54 -0.280 8.066 18.461 1.00 5.76 H new ATOM 0 HZ2 LYS A 54 1.220 8.734 18.028 1.00 5.76 H new ATOM 0 HZ3 LYS A 54 -0.192 9.227 17.225 1.00 5.76 H new ATOM 879 N SER A 55 -0.745 4.800 13.082 1.00 1.86 N ATOM 880 CA SER A 55 -2.212 4.536 13.170 1.00 1.98 C ATOM 881 C SER A 55 -2.734 4.083 11.804 1.00 1.77 C ATOM 882 O SER A 55 -2.169 4.405 10.777 1.00 2.72 O ATOM 883 CB SER A 55 -2.935 5.816 13.592 1.00 2.40 C ATOM 884 OG SER A 55 -4.264 5.496 13.984 1.00 3.10 O ATOM 0 H SER A 55 -0.472 5.495 12.388 1.00 1.86 H new ATOM 0 HA SER A 55 -2.396 3.754 13.906 1.00 1.98 H new ATOM 0 HB2 SER A 55 -2.405 6.292 14.417 1.00 2.40 H new ATOM 0 HB3 SER A 55 -2.948 6.529 12.768 1.00 2.40 H new ATOM 0 HG SER A 55 -4.730 6.314 14.257 1.00 3.10 H new ATOM 890 N GLY A 56 -3.811 3.338 11.790 1.00 1.40 N ATOM 891 CA GLY A 56 -4.381 2.859 10.497 1.00 1.33 C ATOM 892 C GLY A 56 -5.059 4.024 9.775 1.00 1.09 C ATOM 893 O GLY A 56 -5.106 4.070 8.560 1.00 1.18 O ATOM 0 H GLY A 56 -4.320 3.041 12.622 1.00 1.40 H new ATOM 0 HA2 GLY A 56 -3.592 2.440 9.873 1.00 1.33 H new ATOM 0 HA3 GLY A 56 -5.101 2.061 10.678 1.00 1.33 H new ATOM 897 N ALA A 57 -5.584 4.966 10.518 1.00 1.12 N ATOM 898 CA ALA A 57 -6.262 6.138 9.888 1.00 1.08 C ATOM 899 C ALA A 57 -5.274 6.908 9.002 1.00 0.86 C ATOM 900 O ALA A 57 -5.672 7.661 8.135 1.00 0.88 O ATOM 901 CB ALA A 57 -6.788 7.066 10.985 1.00 1.28 C ATOM 0 H ALA A 57 -5.572 4.973 11.538 1.00 1.12 H new ATOM 0 HA ALA A 57 -7.089 5.783 9.273 1.00 1.08 H new ATOM 0 HB1 ALA A 57 -7.284 7.923 10.530 1.00 1.28 H new ATOM 0 HB2 ALA A 57 -7.499 6.525 11.609 1.00 1.28 H new ATOM 0 HB3 ALA A 57 -5.956 7.412 11.599 1.00 1.28 H new ATOM 907 N GLU A 58 -3.990 6.727 9.213 1.00 0.81 N ATOM 908 CA GLU A 58 -2.977 7.451 8.384 1.00 0.76 C ATOM 909 C GLU A 58 -3.167 7.098 6.905 1.00 0.65 C ATOM 910 O GLU A 58 -3.116 7.956 6.045 1.00 0.69 O ATOM 911 CB GLU A 58 -1.573 7.042 8.829 1.00 0.93 C ATOM 912 CG GLU A 58 -1.359 7.449 10.288 1.00 1.78 C ATOM 913 CD GLU A 58 0.115 7.792 10.513 1.00 2.18 C ATOM 914 OE1 GLU A 58 0.955 7.067 10.008 1.00 3.01 O ATOM 915 OE2 GLU A 58 0.377 8.775 11.187 1.00 2.95 O ATOM 0 H GLU A 58 -3.602 6.108 9.925 1.00 0.81 H new ATOM 0 HA GLU A 58 -3.105 8.525 8.515 1.00 0.76 H new ATOM 0 HB2 GLU A 58 -1.445 5.965 8.719 1.00 0.93 H new ATOM 0 HB3 GLU A 58 -0.826 7.519 8.194 1.00 0.93 H new ATOM 0 HG2 GLU A 58 -1.984 8.308 10.532 1.00 1.78 H new ATOM 0 HG3 GLU A 58 -1.659 6.637 10.951 1.00 1.78 H new ATOM 922 N ALA A 59 -3.389 5.842 6.605 1.00 0.67 N ATOM 923 CA ALA A 59 -3.587 5.427 5.183 1.00 0.69 C ATOM 924 C ALA A 59 -4.822 6.129 4.614 1.00 0.79 C ATOM 925 O ALA A 59 -4.884 6.436 3.438 1.00 0.95 O ATOM 926 CB ALA A 59 -3.787 3.911 5.117 1.00 0.87 C ATOM 0 H ALA A 59 -3.442 5.085 7.286 1.00 0.67 H new ATOM 0 HA ALA A 59 -2.710 5.704 4.598 1.00 0.69 H new ATOM 0 HB1 ALA A 59 -3.931 3.608 4.080 1.00 0.87 H new ATOM 0 HB2 ALA A 59 -2.908 3.410 5.522 1.00 0.87 H new ATOM 0 HB3 ALA A 59 -4.664 3.634 5.702 1.00 0.87 H new ATOM 932 N LYS A 60 -5.802 6.390 5.443 1.00 0.83 N ATOM 933 CA LYS A 60 -7.035 7.078 4.960 1.00 1.06 C ATOM 934 C LYS A 60 -6.667 8.481 4.475 1.00 1.05 C ATOM 935 O LYS A 60 -7.225 8.984 3.518 1.00 1.23 O ATOM 936 CB LYS A 60 -8.046 7.180 6.106 1.00 1.32 C ATOM 937 CG LYS A 60 -9.466 7.035 5.552 1.00 2.02 C ATOM 938 CD LYS A 60 -9.801 5.552 5.387 1.00 2.20 C ATOM 939 CE LYS A 60 -11.292 5.331 5.652 1.00 2.63 C ATOM 940 NZ LYS A 60 -11.488 4.010 6.314 1.00 2.99 N ATOM 0 H LYS A 60 -5.800 6.155 6.436 1.00 0.83 H new ATOM 0 HA LYS A 60 -7.476 6.510 4.141 1.00 1.06 H new ATOM 0 HB2 LYS A 60 -7.852 6.403 6.846 1.00 1.32 H new ATOM 0 HB3 LYS A 60 -7.939 8.138 6.615 1.00 1.32 H new ATOM 0 HG2 LYS A 60 -10.181 7.507 6.226 1.00 2.02 H new ATOM 0 HG3 LYS A 60 -9.547 7.546 4.593 1.00 2.02 H new ATOM 0 HD2 LYS A 60 -9.547 5.221 4.380 1.00 2.20 H new ATOM 0 HD3 LYS A 60 -9.206 4.955 6.078 1.00 2.20 H new ATOM 0 HE2 LYS A 60 -11.682 6.128 6.285 1.00 2.63 H new ATOM 0 HE3 LYS A 60 -11.848 5.367 4.715 1.00 2.63 H new ATOM 0 HZ1 LYS A 60 -12.501 3.859 6.494 1.00 2.99 H new ATOM 0 HZ2 LYS A 60 -11.130 3.255 5.695 1.00 2.99 H new ATOM 0 HZ3 LYS A 60 -10.970 3.993 7.215 1.00 2.99 H new ATOM 954 N LYS A 61 -5.724 9.110 5.128 1.00 1.00 N ATOM 955 CA LYS A 61 -5.300 10.478 4.714 1.00 1.21 C ATOM 956 C LYS A 61 -4.524 10.382 3.397 1.00 1.19 C ATOM 957 O LYS A 61 -4.620 11.248 2.551 1.00 1.39 O ATOM 958 CB LYS A 61 -4.401 11.083 5.803 1.00 1.30 C ATOM 959 CG LYS A 61 -3.922 12.477 5.376 1.00 1.88 C ATOM 960 CD LYS A 61 -3.064 13.089 6.488 1.00 1.98 C ATOM 961 CE LYS A 61 -1.919 13.893 5.869 1.00 2.56 C ATOM 962 NZ LYS A 61 -2.314 15.326 5.767 1.00 3.33 N ATOM 0 H LYS A 61 -5.228 8.731 5.935 1.00 1.00 H new ATOM 0 HA LYS A 61 -6.175 11.113 4.577 1.00 1.21 H new ATOM 0 HB2 LYS A 61 -4.949 11.150 6.743 1.00 1.30 H new ATOM 0 HB3 LYS A 61 -3.544 10.434 5.980 1.00 1.30 H new ATOM 0 HG2 LYS A 61 -3.345 12.408 4.454 1.00 1.88 H new ATOM 0 HG3 LYS A 61 -4.778 13.119 5.168 1.00 1.88 H new ATOM 0 HD2 LYS A 61 -3.675 13.734 7.119 1.00 1.98 H new ATOM 0 HD3 LYS A 61 -2.665 12.302 7.128 1.00 1.98 H new ATOM 0 HE2 LYS A 61 -1.021 13.795 6.479 1.00 2.56 H new ATOM 0 HE3 LYS A 61 -1.678 13.500 4.881 1.00 2.56 H new ATOM 0 HZ1 LYS A 61 -1.535 15.872 5.346 1.00 3.33 H new ATOM 0 HZ2 LYS A 61 -3.160 15.411 5.168 1.00 3.33 H new ATOM 0 HZ3 LYS A 61 -2.523 15.697 6.716 1.00 3.33 H new ATOM 976 N LEU A 62 -3.759 9.334 3.226 1.00 1.05 N ATOM 977 CA LEU A 62 -2.964 9.168 1.968 1.00 1.18 C ATOM 978 C LEU A 62 -3.919 9.154 0.754 1.00 1.31 C ATOM 979 O LEU A 62 -4.666 8.208 0.597 1.00 1.44 O ATOM 980 CB LEU A 62 -2.203 7.837 2.018 1.00 1.14 C ATOM 981 CG LEU A 62 -1.315 7.778 3.269 1.00 1.16 C ATOM 982 CD1 LEU A 62 -0.623 6.416 3.339 1.00 1.29 C ATOM 983 CD2 LEU A 62 -0.255 8.878 3.204 1.00 1.28 C ATOM 0 H LEU A 62 -3.649 8.582 3.906 1.00 1.05 H new ATOM 0 HA LEU A 62 -2.259 9.994 1.874 1.00 1.18 H new ATOM 0 HB2 LEU A 62 -2.909 7.007 2.025 1.00 1.14 H new ATOM 0 HB3 LEU A 62 -1.590 7.727 1.123 1.00 1.14 H new ATOM 0 HG LEU A 62 -1.934 7.923 4.154 1.00 1.16 H new ATOM 0 HD11 LEU A 62 0.008 6.374 4.227 1.00 1.29 H new ATOM 0 HD12 LEU A 62 -1.375 5.628 3.390 1.00 1.29 H new ATOM 0 HD13 LEU A 62 -0.008 6.274 2.450 1.00 1.29 H new ATOM 0 HD21 LEU A 62 0.372 8.832 4.094 1.00 1.28 H new ATOM 0 HD22 LEU A 62 0.362 8.736 2.317 1.00 1.28 H new ATOM 0 HD23 LEU A 62 -0.743 9.851 3.154 1.00 1.28 H new ATOM 995 N PRO A 63 -3.890 10.186 -0.081 1.00 1.46 N ATOM 996 CA PRO A 63 -4.780 10.236 -1.256 1.00 1.67 C ATOM 997 C PRO A 63 -4.473 9.070 -2.203 1.00 1.83 C ATOM 998 O PRO A 63 -3.645 9.187 -3.089 1.00 2.81 O ATOM 999 CB PRO A 63 -4.474 11.580 -1.936 1.00 1.91 C ATOM 1000 CG PRO A 63 -3.359 12.279 -1.121 1.00 1.95 C ATOM 1001 CD PRO A 63 -2.999 11.366 0.061 1.00 1.63 C ATOM 0 HA PRO A 63 -5.831 10.152 -0.980 1.00 1.67 H new ATOM 0 HB2 PRO A 63 -4.153 11.423 -2.966 1.00 1.91 H new ATOM 0 HB3 PRO A 63 -5.368 12.202 -1.972 1.00 1.91 H new ATOM 0 HG2 PRO A 63 -2.484 12.458 -1.746 1.00 1.95 H new ATOM 0 HG3 PRO A 63 -3.699 13.251 -0.763 1.00 1.95 H new ATOM 0 HD2 PRO A 63 -1.949 11.074 0.029 1.00 1.63 H new ATOM 0 HD3 PRO A 63 -3.161 11.871 1.013 1.00 1.63 H new ATOM 1009 N GLY A 64 -5.135 7.954 -2.028 1.00 1.58 N ATOM 1010 CA GLY A 64 -4.886 6.785 -2.923 1.00 1.86 C ATOM 1011 C GLY A 64 -4.970 5.481 -2.126 1.00 1.67 C ATOM 1012 O GLY A 64 -5.461 4.481 -2.614 1.00 1.84 O ATOM 0 H GLY A 64 -5.837 7.803 -1.304 1.00 1.58 H new ATOM 0 HA2 GLY A 64 -5.618 6.774 -3.731 1.00 1.86 H new ATOM 0 HA3 GLY A 64 -3.903 6.875 -3.385 1.00 1.86 H new ATOM 1016 N VAL A 65 -4.487 5.481 -0.908 1.00 1.67 N ATOM 1017 CA VAL A 65 -4.532 4.231 -0.083 1.00 1.76 C ATOM 1018 C VAL A 65 -5.807 4.231 0.765 1.00 1.81 C ATOM 1019 O VAL A 65 -5.777 4.506 1.950 1.00 2.65 O ATOM 1020 CB VAL A 65 -3.305 4.132 0.849 1.00 1.93 C ATOM 1021 CG1 VAL A 65 -3.002 2.656 1.121 1.00 2.15 C ATOM 1022 CG2 VAL A 65 -2.072 4.784 0.203 1.00 2.07 C ATOM 0 H VAL A 65 -4.065 6.288 -0.450 1.00 1.67 H new ATOM 0 HA VAL A 65 -4.523 3.375 -0.758 1.00 1.76 H new ATOM 0 HB VAL A 65 -3.531 4.655 1.779 1.00 1.93 H new ATOM 0 HG11 VAL A 65 -2.136 2.577 1.779 1.00 2.15 H new ATOM 0 HG12 VAL A 65 -3.864 2.190 1.598 1.00 2.15 H new ATOM 0 HG13 VAL A 65 -2.790 2.149 0.180 1.00 2.15 H new ATOM 0 HG21 VAL A 65 -1.221 4.701 0.879 1.00 2.07 H new ATOM 0 HG22 VAL A 65 -1.842 4.278 -0.734 1.00 2.07 H new ATOM 0 HG23 VAL A 65 -2.278 5.836 0.006 1.00 2.07 H new ATOM 1032 N GLY A 66 -6.928 3.923 0.162 1.00 1.47 N ATOM 1033 CA GLY A 66 -8.211 3.900 0.923 1.00 1.80 C ATOM 1034 C GLY A 66 -8.460 2.486 1.449 1.00 1.60 C ATOM 1035 O GLY A 66 -7.541 1.793 1.846 1.00 2.84 O ATOM 0 H GLY A 66 -7.008 3.686 -0.827 1.00 1.47 H new ATOM 0 HA2 GLY A 66 -8.168 4.607 1.752 1.00 1.80 H new ATOM 0 HA3 GLY A 66 -9.034 4.212 0.280 1.00 1.80 H new ATOM 1039 N THR A 67 -9.695 2.053 1.449 1.00 1.34 N ATOM 1040 CA THR A 67 -10.009 0.679 1.943 1.00 1.66 C ATOM 1041 C THR A 67 -9.422 -0.346 0.969 1.00 1.35 C ATOM 1042 O THR A 67 -8.666 -0.001 0.086 1.00 2.75 O ATOM 1043 CB THR A 67 -11.529 0.493 2.032 1.00 2.63 C ATOM 1044 OG1 THR A 67 -12.154 1.758 2.199 1.00 3.39 O ATOM 1045 CG2 THR A 67 -11.873 -0.404 3.226 1.00 4.10 C ATOM 0 H THR A 67 -10.499 2.592 1.128 1.00 1.34 H new ATOM 0 HA THR A 67 -9.576 0.538 2.933 1.00 1.66 H new ATOM 0 HB THR A 67 -11.886 0.026 1.114 1.00 2.63 H new ATOM 0 HG1 THR A 67 -13.125 1.638 2.254 1.00 3.39 H new ATOM 0 HG21 THR A 67 -12.954 -0.533 3.285 1.00 4.10 H new ATOM 0 HG22 THR A 67 -11.398 -1.377 3.099 1.00 4.10 H new ATOM 0 HG23 THR A 67 -11.512 0.059 4.145 1.00 4.10 H new ATOM 1053 N LYS A 68 -9.769 -1.601 1.127 1.00 1.15 N ATOM 1054 CA LYS A 68 -9.240 -2.671 0.218 1.00 1.03 C ATOM 1055 C LYS A 68 -7.728 -2.844 0.439 1.00 0.87 C ATOM 1056 O LYS A 68 -7.307 -3.691 1.203 1.00 0.92 O ATOM 1057 CB LYS A 68 -9.530 -2.310 -1.252 1.00 1.52 C ATOM 1058 CG LYS A 68 -10.646 -3.207 -1.797 1.00 2.19 C ATOM 1059 CD LYS A 68 -11.958 -2.879 -1.082 1.00 2.81 C ATOM 1060 CE LYS A 68 -12.801 -4.148 -0.954 1.00 3.19 C ATOM 1061 NZ LYS A 68 -14.248 -3.789 -0.970 1.00 4.66 N ATOM 0 H LYS A 68 -10.402 -1.934 1.854 1.00 1.15 H new ATOM 0 HA LYS A 68 -9.739 -3.612 0.448 1.00 1.03 H new ATOM 0 HB2 LYS A 68 -9.823 -1.263 -1.328 1.00 1.52 H new ATOM 0 HB3 LYS A 68 -8.628 -2.432 -1.851 1.00 1.52 H new ATOM 0 HG2 LYS A 68 -10.757 -3.056 -2.871 1.00 2.19 H new ATOM 0 HG3 LYS A 68 -10.390 -4.256 -1.647 1.00 2.19 H new ATOM 0 HD2 LYS A 68 -11.753 -2.465 -0.095 1.00 2.81 H new ATOM 0 HD3 LYS A 68 -12.507 -2.119 -1.638 1.00 2.81 H new ATOM 0 HE2 LYS A 68 -12.576 -4.831 -1.773 1.00 3.19 H new ATOM 0 HE3 LYS A 68 -12.555 -4.669 -0.029 1.00 3.19 H new ATOM 0 HZ1 LYS A 68 -14.821 -4.653 -0.883 1.00 4.66 H new ATOM 0 HZ2 LYS A 68 -14.457 -3.153 -0.174 1.00 4.66 H new ATOM 0 HZ3 LYS A 68 -14.477 -3.310 -1.864 1.00 4.66 H new ATOM 1075 N ILE A 69 -6.909 -2.061 -0.225 1.00 0.82 N ATOM 1076 CA ILE A 69 -5.430 -2.190 -0.052 1.00 0.72 C ATOM 1077 C ILE A 69 -5.043 -1.867 1.396 1.00 0.75 C ATOM 1078 O ILE A 69 -4.037 -2.335 1.892 1.00 0.81 O ATOM 1079 CB ILE A 69 -4.714 -1.215 -0.992 1.00 0.62 C ATOM 1080 CG1 ILE A 69 -5.249 -1.383 -2.426 1.00 0.69 C ATOM 1081 CG2 ILE A 69 -3.210 -1.501 -0.969 1.00 0.81 C ATOM 1082 CD1 ILE A 69 -6.195 -0.226 -2.763 1.00 2.10 C ATOM 0 H ILE A 69 -7.204 -1.337 -0.880 1.00 0.82 H new ATOM 0 HA ILE A 69 -5.135 -3.212 -0.288 1.00 0.72 H new ATOM 0 HB ILE A 69 -4.898 -0.193 -0.660 1.00 0.62 H new ATOM 0 HG12 ILE A 69 -4.420 -1.406 -3.133 1.00 0.69 H new ATOM 0 HG13 ILE A 69 -5.774 -2.334 -2.520 1.00 0.69 H new ATOM 0 HG21 ILE A 69 -2.698 -0.809 -1.637 1.00 0.81 H new ATOM 0 HG22 ILE A 69 -2.831 -1.374 0.045 1.00 0.81 H new ATOM 0 HG23 ILE A 69 -3.029 -2.524 -1.299 1.00 0.81 H new ATOM 0 HD11 ILE A 69 -6.572 -0.348 -3.779 1.00 2.10 H new ATOM 0 HD12 ILE A 69 -7.031 -0.224 -2.064 1.00 2.10 H new ATOM 0 HD13 ILE A 69 -5.656 0.718 -2.687 1.00 2.10 H new ATOM 1094 N ALA A 70 -5.829 -1.063 2.073 1.00 0.78 N ATOM 1095 CA ALA A 70 -5.505 -0.695 3.489 1.00 0.89 C ATOM 1096 C ALA A 70 -5.328 -1.958 4.340 1.00 1.00 C ATOM 1097 O ALA A 70 -4.605 -1.959 5.319 1.00 1.03 O ATOM 1098 CB ALA A 70 -6.639 0.151 4.067 1.00 1.02 C ATOM 0 H ALA A 70 -6.683 -0.645 1.705 1.00 0.78 H new ATOM 0 HA ALA A 70 -4.575 -0.126 3.502 1.00 0.89 H new ATOM 0 HB1 ALA A 70 -6.404 0.419 5.097 1.00 1.02 H new ATOM 0 HB2 ALA A 70 -6.755 1.058 3.473 1.00 1.02 H new ATOM 0 HB3 ALA A 70 -7.567 -0.420 4.043 1.00 1.02 H new ATOM 1104 N GLU A 71 -5.978 -3.032 3.969 1.00 1.11 N ATOM 1105 CA GLU A 71 -5.849 -4.303 4.745 1.00 1.27 C ATOM 1106 C GLU A 71 -4.383 -4.748 4.748 1.00 1.05 C ATOM 1107 O GLU A 71 -3.842 -5.125 5.770 1.00 0.97 O ATOM 1108 CB GLU A 71 -6.711 -5.387 4.095 1.00 1.56 C ATOM 1109 CG GLU A 71 -8.178 -5.162 4.468 1.00 1.90 C ATOM 1110 CD GLU A 71 -8.475 -5.839 5.806 1.00 1.86 C ATOM 1111 OE1 GLU A 71 -8.046 -6.968 5.984 1.00 2.85 O ATOM 1112 OE2 GLU A 71 -9.127 -5.219 6.630 1.00 2.51 O ATOM 0 H GLU A 71 -6.595 -3.083 3.159 1.00 1.11 H new ATOM 0 HA GLU A 71 -6.183 -4.141 5.770 1.00 1.27 H new ATOM 0 HB2 GLU A 71 -6.592 -5.361 3.012 1.00 1.56 H new ATOM 0 HB3 GLU A 71 -6.387 -6.373 4.428 1.00 1.56 H new ATOM 0 HG2 GLU A 71 -8.387 -4.094 4.534 1.00 1.90 H new ATOM 0 HG3 GLU A 71 -8.828 -5.567 3.692 1.00 1.90 H new ATOM 1119 N LYS A 72 -3.739 -4.696 3.609 1.00 0.99 N ATOM 1120 CA LYS A 72 -2.306 -5.100 3.535 1.00 0.88 C ATOM 1121 C LYS A 72 -1.457 -4.059 4.268 1.00 0.66 C ATOM 1122 O LYS A 72 -0.436 -4.375 4.851 1.00 0.67 O ATOM 1123 CB LYS A 72 -1.872 -5.180 2.069 1.00 0.99 C ATOM 1124 CG LYS A 72 -1.991 -6.625 1.576 1.00 1.38 C ATOM 1125 CD LYS A 72 -3.466 -7.024 1.514 1.00 1.65 C ATOM 1126 CE LYS A 72 -3.579 -8.509 1.160 1.00 2.25 C ATOM 1127 NZ LYS A 72 -4.860 -8.752 0.438 1.00 3.02 N ATOM 0 H LYS A 72 -4.147 -4.390 2.726 1.00 0.99 H new ATOM 0 HA LYS A 72 -2.172 -6.076 4.001 1.00 0.88 H new ATOM 0 HB2 LYS A 72 -2.494 -4.525 1.459 1.00 0.99 H new ATOM 0 HB3 LYS A 72 -0.844 -4.833 1.964 1.00 0.99 H new ATOM 0 HG2 LYS A 72 -1.535 -6.723 0.591 1.00 1.38 H new ATOM 0 HG3 LYS A 72 -1.450 -7.294 2.245 1.00 1.38 H new ATOM 0 HD2 LYS A 72 -3.947 -6.830 2.473 1.00 1.65 H new ATOM 0 HD3 LYS A 72 -3.986 -6.421 0.769 1.00 1.65 H new ATOM 0 HE2 LYS A 72 -2.736 -8.811 0.538 1.00 2.25 H new ATOM 0 HE3 LYS A 72 -3.540 -9.114 2.066 1.00 2.25 H new ATOM 0 HZ1 LYS A 72 -4.937 -9.761 0.197 1.00 3.02 H new ATOM 0 HZ2 LYS A 72 -5.658 -8.479 1.046 1.00 3.02 H new ATOM 0 HZ3 LYS A 72 -4.880 -8.186 -0.434 1.00 3.02 H new ATOM 1141 N ILE A 73 -1.880 -2.817 4.250 1.00 0.63 N ATOM 1142 CA ILE A 73 -1.112 -1.741 4.953 1.00 0.62 C ATOM 1143 C ILE A 73 -0.983 -2.097 6.438 1.00 0.59 C ATOM 1144 O ILE A 73 -0.029 -1.724 7.090 1.00 0.68 O ATOM 1145 CB ILE A 73 -1.848 -0.400 4.804 1.00 0.87 C ATOM 1146 CG1 ILE A 73 -2.073 -0.081 3.315 1.00 1.01 C ATOM 1147 CG2 ILE A 73 -1.021 0.720 5.440 1.00 1.05 C ATOM 1148 CD1 ILE A 73 -0.730 -0.003 2.578 1.00 0.86 C ATOM 0 H ILE A 73 -2.727 -2.502 3.777 1.00 0.63 H new ATOM 0 HA ILE A 73 -0.119 -1.655 4.512 1.00 0.62 H new ATOM 0 HB ILE A 73 -2.812 -0.473 5.307 1.00 0.87 H new ATOM 0 HG12 ILE A 73 -2.700 -0.849 2.862 1.00 1.01 H new ATOM 0 HG13 ILE A 73 -2.606 0.865 3.215 1.00 1.01 H new ATOM 0 HG21 ILE A 73 -1.548 1.668 5.331 1.00 1.05 H new ATOM 0 HG22 ILE A 73 -0.873 0.507 6.499 1.00 1.05 H new ATOM 0 HG23 ILE A 73 -0.053 0.784 4.944 1.00 1.05 H new ATOM 0 HD11 ILE A 73 -0.905 0.223 1.526 1.00 0.86 H new ATOM 0 HD12 ILE A 73 -0.117 0.782 3.021 1.00 0.86 H new ATOM 0 HD13 ILE A 73 -0.213 -0.959 2.662 1.00 0.86 H new ATOM 1160 N ASP A 74 -1.930 -2.831 6.966 1.00 0.85 N ATOM 1161 CA ASP A 74 -1.864 -3.232 8.401 1.00 0.96 C ATOM 1162 C ASP A 74 -1.074 -4.541 8.526 1.00 0.97 C ATOM 1163 O ASP A 74 -0.492 -4.827 9.555 1.00 1.05 O ATOM 1164 CB ASP A 74 -3.281 -3.436 8.941 1.00 1.17 C ATOM 1165 CG ASP A 74 -3.258 -3.379 10.469 1.00 2.09 C ATOM 1166 OD1 ASP A 74 -2.996 -2.311 10.999 1.00 2.30 O ATOM 1167 OD2 ASP A 74 -3.504 -4.404 11.084 1.00 3.49 O ATOM 0 H ASP A 74 -2.749 -3.170 6.461 1.00 0.85 H new ATOM 0 HA ASP A 74 -1.368 -2.450 8.976 1.00 0.96 H new ATOM 0 HB2 ASP A 74 -3.946 -2.667 8.548 1.00 1.17 H new ATOM 0 HB3 ASP A 74 -3.674 -4.397 8.608 1.00 1.17 H new ATOM 1172 N GLU A 75 -1.050 -5.337 7.482 1.00 0.99 N ATOM 1173 CA GLU A 75 -0.302 -6.631 7.525 1.00 1.13 C ATOM 1174 C GLU A 75 1.174 -6.373 7.847 1.00 1.06 C ATOM 1175 O GLU A 75 1.795 -7.127 8.573 1.00 1.19 O ATOM 1176 CB GLU A 75 -0.411 -7.326 6.167 1.00 1.26 C ATOM 1177 CG GLU A 75 -1.607 -8.280 6.174 1.00 1.38 C ATOM 1178 CD GLU A 75 -1.154 -9.664 6.644 1.00 1.97 C ATOM 1179 OE1 GLU A 75 -0.475 -10.333 5.882 1.00 3.00 O ATOM 1180 OE2 GLU A 75 -1.495 -10.031 7.755 1.00 2.82 O ATOM 0 H GLU A 75 -1.520 -5.143 6.598 1.00 0.99 H new ATOM 0 HA GLU A 75 -0.731 -7.266 8.300 1.00 1.13 H new ATOM 0 HB2 GLU A 75 -0.528 -6.585 5.376 1.00 1.26 H new ATOM 0 HB3 GLU A 75 0.505 -7.877 5.954 1.00 1.26 H new ATOM 0 HG2 GLU A 75 -2.387 -7.898 6.833 1.00 1.38 H new ATOM 0 HG3 GLU A 75 -2.038 -8.347 5.175 1.00 1.38 H new ATOM 1187 N PHE A 76 1.735 -5.311 7.322 1.00 0.92 N ATOM 1188 CA PHE A 76 3.177 -5.006 7.613 1.00 0.97 C ATOM 1189 C PHE A 76 3.233 -4.127 8.861 1.00 0.98 C ATOM 1190 O PHE A 76 4.148 -4.209 9.658 1.00 1.21 O ATOM 1191 CB PHE A 76 3.880 -4.235 6.457 1.00 1.17 C ATOM 1192 CG PHE A 76 3.021 -4.125 5.217 1.00 0.94 C ATOM 1193 CD1 PHE A 76 2.556 -5.272 4.569 1.00 2.10 C ATOM 1194 CD2 PHE A 76 2.699 -2.857 4.721 1.00 1.97 C ATOM 1195 CE1 PHE A 76 1.765 -5.147 3.420 1.00 2.24 C ATOM 1196 CE2 PHE A 76 1.911 -2.731 3.577 1.00 2.31 C ATOM 1197 CZ PHE A 76 1.442 -3.877 2.923 1.00 1.72 C ATOM 0 H PHE A 76 1.264 -4.645 6.709 1.00 0.92 H new ATOM 0 HA PHE A 76 3.694 -5.957 7.743 1.00 0.97 H new ATOM 0 HB2 PHE A 76 4.143 -3.235 6.801 1.00 1.17 H new ATOM 0 HB3 PHE A 76 4.812 -4.740 6.204 1.00 1.17 H new ATOM 0 HD1 PHE A 76 2.805 -6.250 4.952 1.00 2.10 H new ATOM 0 HD2 PHE A 76 3.062 -1.973 5.225 1.00 1.97 H new ATOM 0 HE1 PHE A 76 1.403 -6.031 2.916 1.00 2.24 H new ATOM 0 HE2 PHE A 76 1.663 -1.751 3.196 1.00 2.31 H new ATOM 0 HZ PHE A 76 0.832 -3.782 2.037 1.00 1.72 H new ATOM 1207 N LEU A 77 2.265 -3.265 9.004 1.00 0.99 N ATOM 1208 CA LEU A 77 2.238 -2.331 10.162 1.00 1.29 C ATOM 1209 C LEU A 77 1.450 -2.944 11.330 1.00 1.28 C ATOM 1210 O LEU A 77 0.961 -2.233 12.188 1.00 1.73 O ATOM 1211 CB LEU A 77 1.571 -1.023 9.715 1.00 1.57 C ATOM 1212 CG LEU A 77 2.535 -0.190 8.845 1.00 1.42 C ATOM 1213 CD1 LEU A 77 3.763 0.193 9.669 1.00 1.75 C ATOM 1214 CD2 LEU A 77 2.986 -0.983 7.613 1.00 2.76 C ATOM 0 H LEU A 77 1.481 -3.168 8.358 1.00 0.99 H new ATOM 0 HA LEU A 77 3.256 -2.140 10.501 1.00 1.29 H new ATOM 0 HB2 LEU A 77 0.664 -1.245 9.152 1.00 1.57 H new ATOM 0 HB3 LEU A 77 1.270 -0.445 10.589 1.00 1.57 H new ATOM 0 HG LEU A 77 2.010 0.705 8.512 1.00 1.42 H new ATOM 0 HD11 LEU A 77 4.444 0.782 9.055 1.00 1.75 H new ATOM 0 HD12 LEU A 77 3.453 0.782 10.532 1.00 1.75 H new ATOM 0 HD13 LEU A 77 4.269 -0.710 10.009 1.00 1.75 H new ATOM 0 HD21 LEU A 77 3.665 -0.373 7.016 1.00 2.76 H new ATOM 0 HD22 LEU A 77 3.499 -1.891 7.932 1.00 2.76 H new ATOM 0 HD23 LEU A 77 2.116 -1.250 7.013 1.00 2.76 H new ATOM 1226 N ALA A 78 1.322 -4.248 11.372 1.00 1.03 N ATOM 1227 CA ALA A 78 0.567 -4.896 12.486 1.00 1.14 C ATOM 1228 C ALA A 78 1.522 -5.212 13.642 1.00 1.64 C ATOM 1229 O ALA A 78 1.122 -5.257 14.790 1.00 2.00 O ATOM 1230 CB ALA A 78 -0.071 -6.192 11.984 1.00 1.25 C ATOM 0 H ALA A 78 1.709 -4.891 10.681 1.00 1.03 H new ATOM 0 HA ALA A 78 -0.211 -4.218 12.836 1.00 1.14 H new ATOM 0 HB1 ALA A 78 -0.622 -6.665 12.797 1.00 1.25 H new ATOM 0 HB2 ALA A 78 -0.754 -5.968 11.165 1.00 1.25 H new ATOM 0 HB3 ALA A 78 0.708 -6.868 11.632 1.00 1.25 H new