USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=14 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 Set 1.1: A 49 TYR OH : rot -163:sc= -0.419 USER MOD Set 1.2: A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -150:sc= -1.39! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.35 K(o=-2.4,f=-3.8!) USER MOD Single : A 27 LYS NZ :NH3+ -133:sc=-0.00441 (180deg=-0.38) USER MOD Single : A 28 ASN : amide:sc= -0.282 K(o=-0.28,f=-2.2!) USER MOD Single : A 34 HIS : no HE2:sc= -2.44 X(o=-2.4,f=-2.7!) USER MOD Single : A 35 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.145) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0569 X(o=-0.057,f=0) USER MOD Single : A 39 TYR OH : rot 30:sc= -0.0193 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 83:sc= 0.00828 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS :FLIP no HE2:sc= -1.86 F(o=-4.6!,f=-1.9) USER MOD Single : A 52 LYS NZ :NH3+ 143:sc=-0.00911 (180deg=-0.0836) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0.0298 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0238) USER MOD Single : A 72 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00359) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.625 0.004 8.599 1.00 1.63 N ATOM 203 CA GLY A 13 8.971 1.036 7.574 1.00 1.53 C ATOM 204 C GLY A 13 9.133 0.352 6.219 1.00 1.60 C ATOM 205 O GLY A 13 10.192 0.371 5.623 1.00 2.96 O ATOM 0 HA2 GLY A 13 8.189 1.793 7.523 1.00 1.53 H new ATOM 0 HA3 GLY A 13 9.893 1.548 7.851 1.00 1.53 H new ATOM 209 N GLY A 14 8.081 -0.252 5.736 1.00 1.32 N ATOM 210 CA GLY A 14 8.142 -0.947 4.420 1.00 1.33 C ATOM 211 C GLY A 14 6.763 -0.878 3.775 1.00 1.13 C ATOM 212 O GLY A 14 6.225 -1.870 3.323 1.00 1.16 O ATOM 0 H GLY A 14 7.174 -0.293 6.202 1.00 1.32 H new ATOM 0 HA2 GLY A 14 8.885 -0.476 3.777 1.00 1.33 H new ATOM 0 HA3 GLY A 14 8.447 -1.985 4.553 1.00 1.33 H new ATOM 216 N ILE A 15 6.190 0.295 3.737 1.00 1.01 N ATOM 217 CA ILE A 15 4.840 0.455 3.128 1.00 0.88 C ATOM 218 C ILE A 15 4.954 0.360 1.615 1.00 0.72 C ATOM 219 O ILE A 15 4.382 -0.509 0.993 1.00 0.75 O ATOM 220 CB ILE A 15 4.262 1.824 3.455 1.00 0.83 C ATOM 221 CG1 ILE A 15 4.419 2.157 4.938 1.00 1.09 C ATOM 222 CG2 ILE A 15 2.780 1.812 3.110 1.00 0.77 C ATOM 223 CD1 ILE A 15 3.836 3.552 5.183 1.00 1.36 C ATOM 0 H ILE A 15 6.602 1.153 4.104 1.00 1.01 H new ATOM 0 HA ILE A 15 4.195 -0.328 3.527 1.00 0.88 H new ATOM 0 HB ILE A 15 4.798 2.577 2.878 1.00 0.83 H new ATOM 0 HG12 ILE A 15 3.903 1.417 5.550 1.00 1.09 H new ATOM 0 HG13 ILE A 15 5.470 2.130 5.224 1.00 1.09 H new ATOM 0 HG21 ILE A 15 2.346 2.786 3.337 1.00 0.77 H new ATOM 0 HG22 ILE A 15 2.655 1.598 2.049 1.00 0.77 H new ATOM 0 HG23 ILE A 15 2.276 1.044 3.697 1.00 0.77 H new ATOM 0 HD11 ILE A 15 3.938 3.809 6.237 1.00 1.36 H new ATOM 0 HD12 ILE A 15 4.373 4.282 4.578 1.00 1.36 H new ATOM 0 HD13 ILE A 15 2.781 3.559 4.909 1.00 1.36 H new ATOM 235 N THR A 16 5.672 1.276 1.026 1.00 0.63 N ATOM 236 CA THR A 16 5.816 1.286 -0.454 1.00 0.56 C ATOM 237 C THR A 16 6.483 -0.007 -0.934 1.00 0.56 C ATOM 238 O THR A 16 6.213 -0.485 -2.019 1.00 0.57 O ATOM 239 CB THR A 16 6.668 2.486 -0.891 1.00 0.60 C ATOM 240 OG1 THR A 16 7.056 2.323 -2.247 1.00 0.62 O ATOM 241 CG2 THR A 16 7.919 2.590 -0.013 1.00 0.72 C ATOM 0 H THR A 16 6.168 2.023 1.512 1.00 0.63 H new ATOM 0 HA THR A 16 4.823 1.363 -0.896 1.00 0.56 H new ATOM 0 HB THR A 16 6.080 3.397 -0.784 1.00 0.60 H new ATOM 0 HG1 THR A 16 7.920 2.761 -2.395 1.00 0.62 H new ATOM 0 HG21 THR A 16 8.517 3.444 -0.331 1.00 0.72 H new ATOM 0 HG22 THR A 16 7.623 2.721 1.028 1.00 0.72 H new ATOM 0 HG23 THR A 16 8.509 1.678 -0.110 1.00 0.72 H new ATOM 249 N ASP A 17 7.363 -0.565 -0.142 1.00 0.70 N ATOM 250 CA ASP A 17 8.065 -1.816 -0.556 1.00 0.74 C ATOM 251 C ASP A 17 7.088 -2.994 -0.560 1.00 0.74 C ATOM 252 O ASP A 17 6.821 -3.585 -1.589 1.00 0.80 O ATOM 253 CB ASP A 17 9.205 -2.105 0.423 1.00 0.90 C ATOM 254 CG ASP A 17 10.420 -1.248 0.059 1.00 1.85 C ATOM 255 OD1 ASP A 17 10.258 -0.043 -0.051 1.00 3.14 O ATOM 256 OD2 ASP A 17 11.489 -1.810 -0.104 1.00 2.25 O ATOM 0 H ASP A 17 7.626 -0.206 0.776 1.00 0.70 H new ATOM 0 HA ASP A 17 8.465 -1.683 -1.561 1.00 0.74 H new ATOM 0 HB2 ASP A 17 8.886 -1.889 1.443 1.00 0.90 H new ATOM 0 HB3 ASP A 17 9.469 -3.162 0.389 1.00 0.90 H new ATOM 261 N MET A 18 6.564 -3.346 0.587 1.00 0.85 N ATOM 262 CA MET A 18 5.612 -4.495 0.663 1.00 0.96 C ATOM 263 C MET A 18 4.382 -4.238 -0.218 1.00 0.88 C ATOM 264 O MET A 18 3.680 -5.163 -0.590 1.00 0.97 O ATOM 265 CB MET A 18 5.175 -4.694 2.114 1.00 1.13 C ATOM 266 CG MET A 18 6.380 -5.131 2.951 1.00 2.15 C ATOM 267 SD MET A 18 6.095 -4.715 4.688 1.00 3.51 S ATOM 268 CE MET A 18 5.866 -6.406 5.290 1.00 3.44 C ATOM 0 H MET A 18 6.755 -2.885 1.477 1.00 0.85 H new ATOM 0 HA MET A 18 6.113 -5.393 0.302 1.00 0.96 H new ATOM 0 HB2 MET A 18 4.759 -3.768 2.511 1.00 1.13 H new ATOM 0 HB3 MET A 18 4.388 -5.446 2.169 1.00 1.13 H new ATOM 0 HG2 MET A 18 6.539 -6.204 2.845 1.00 2.15 H new ATOM 0 HG3 MET A 18 7.283 -4.638 2.592 1.00 2.15 H new ATOM 0 HE1 MET A 18 5.673 -6.387 6.363 1.00 3.44 H new ATOM 0 HE2 MET A 18 5.020 -6.863 4.777 1.00 3.44 H new ATOM 0 HE3 MET A 18 6.767 -6.987 5.093 1.00 3.44 H new ATOM 278 N LEU A 19 4.125 -3.002 -0.582 1.00 0.74 N ATOM 279 CA LEU A 19 2.954 -2.714 -1.458 1.00 0.70 C ATOM 280 C LEU A 19 3.351 -3.067 -2.886 1.00 0.69 C ATOM 281 O LEU A 19 2.569 -3.587 -3.659 1.00 0.77 O ATOM 282 CB LEU A 19 2.577 -1.233 -1.382 1.00 0.58 C ATOM 283 CG LEU A 19 1.130 -1.060 -1.852 1.00 0.78 C ATOM 284 CD1 LEU A 19 0.606 0.307 -1.408 1.00 1.85 C ATOM 285 CD2 LEU A 19 1.073 -1.155 -3.379 1.00 2.21 C ATOM 0 H LEU A 19 4.675 -2.188 -0.309 1.00 0.74 H new ATOM 0 HA LEU A 19 2.093 -3.299 -1.135 1.00 0.70 H new ATOM 0 HB2 LEU A 19 2.687 -0.869 -0.360 1.00 0.58 H new ATOM 0 HB3 LEU A 19 3.248 -0.642 -2.005 1.00 0.58 H new ATOM 0 HG LEU A 19 0.513 -1.845 -1.415 1.00 0.78 H new ATOM 0 HD11 LEU A 19 -0.424 0.428 -1.743 1.00 1.85 H new ATOM 0 HD12 LEU A 19 0.644 0.376 -0.321 1.00 1.85 H new ATOM 0 HD13 LEU A 19 1.224 1.092 -1.843 1.00 1.85 H new ATOM 0 HD21 LEU A 19 0.043 -1.032 -3.713 1.00 2.21 H new ATOM 0 HD22 LEU A 19 1.692 -0.371 -3.816 1.00 2.21 H new ATOM 0 HD23 LEU A 19 1.443 -2.130 -3.697 1.00 2.21 H new ATOM 297 N VAL A 20 4.584 -2.800 -3.222 1.00 0.67 N ATOM 298 CA VAL A 20 5.091 -3.119 -4.580 1.00 0.76 C ATOM 299 C VAL A 20 5.189 -4.646 -4.742 1.00 0.87 C ATOM 300 O VAL A 20 5.252 -5.146 -5.846 1.00 0.97 O ATOM 301 CB VAL A 20 6.468 -2.461 -4.751 1.00 0.81 C ATOM 302 CG1 VAL A 20 7.090 -2.865 -6.088 1.00 1.03 C ATOM 303 CG2 VAL A 20 6.300 -0.939 -4.720 1.00 0.74 C ATOM 0 H VAL A 20 5.268 -2.368 -2.601 1.00 0.67 H new ATOM 0 HA VAL A 20 4.414 -2.737 -5.344 1.00 0.76 H new ATOM 0 HB VAL A 20 7.121 -2.789 -3.942 1.00 0.81 H new ATOM 0 HG11 VAL A 20 8.065 -2.390 -6.194 1.00 1.03 H new ATOM 0 HG12 VAL A 20 7.208 -3.948 -6.122 1.00 1.03 H new ATOM 0 HG13 VAL A 20 6.441 -2.545 -6.903 1.00 1.03 H new ATOM 0 HG21 VAL A 20 7.273 -0.463 -4.841 1.00 0.74 H new ATOM 0 HG22 VAL A 20 5.641 -0.629 -5.531 1.00 0.74 H new ATOM 0 HG23 VAL A 20 5.866 -0.640 -3.766 1.00 0.74 H new ATOM 313 N GLU A 21 5.190 -5.390 -3.654 1.00 0.91 N ATOM 314 CA GLU A 21 5.262 -6.878 -3.760 1.00 1.06 C ATOM 315 C GLU A 21 3.875 -7.394 -4.149 1.00 1.16 C ATOM 316 O GLU A 21 3.723 -8.254 -5.005 1.00 1.33 O ATOM 317 CB GLU A 21 5.682 -7.469 -2.406 1.00 1.09 C ATOM 318 CG GLU A 21 6.796 -8.499 -2.615 1.00 1.36 C ATOM 319 CD GLU A 21 6.181 -9.885 -2.811 1.00 2.19 C ATOM 320 OE1 GLU A 21 5.646 -10.416 -1.851 1.00 3.27 O ATOM 321 OE2 GLU A 21 6.255 -10.393 -3.918 1.00 3.02 O ATOM 0 H GLU A 21 5.144 -5.026 -2.702 1.00 0.91 H new ATOM 0 HA GLU A 21 5.995 -7.173 -4.511 1.00 1.06 H new ATOM 0 HB2 GLU A 21 6.027 -6.675 -1.743 1.00 1.09 H new ATOM 0 HB3 GLU A 21 4.826 -7.939 -1.922 1.00 1.09 H new ATOM 0 HG2 GLU A 21 7.396 -8.230 -3.484 1.00 1.36 H new ATOM 0 HG3 GLU A 21 7.466 -8.505 -1.755 1.00 1.36 H new ATOM 328 N LEU A 22 2.853 -6.847 -3.536 1.00 1.14 N ATOM 329 CA LEU A 22 1.456 -7.257 -3.864 1.00 1.32 C ATOM 330 C LEU A 22 1.214 -6.945 -5.358 1.00 1.27 C ATOM 331 O LEU A 22 0.501 -7.652 -6.043 1.00 1.45 O ATOM 332 CB LEU A 22 0.506 -6.499 -2.889 1.00 1.53 C ATOM 333 CG LEU A 22 -0.853 -6.091 -3.499 1.00 1.67 C ATOM 334 CD1 LEU A 22 -0.661 -4.913 -4.457 1.00 2.56 C ATOM 335 CD2 LEU A 22 -1.509 -7.272 -4.232 1.00 1.83 C ATOM 0 H LEU A 22 2.930 -6.128 -2.817 1.00 1.14 H new ATOM 0 HA LEU A 22 1.268 -8.322 -3.730 1.00 1.32 H new ATOM 0 HB2 LEU A 22 0.324 -7.129 -2.018 1.00 1.53 H new ATOM 0 HB3 LEU A 22 1.013 -5.602 -2.533 1.00 1.53 H new ATOM 0 HG LEU A 22 -1.516 -5.790 -2.688 1.00 1.67 H new ATOM 0 HD11 LEU A 22 -1.623 -4.630 -4.884 1.00 2.56 H new ATOM 0 HD12 LEU A 22 -0.242 -4.066 -3.913 1.00 2.56 H new ATOM 0 HD13 LEU A 22 0.020 -5.202 -5.258 1.00 2.56 H new ATOM 0 HD21 LEU A 22 -2.464 -6.955 -4.651 1.00 1.83 H new ATOM 0 HD22 LEU A 22 -0.855 -7.610 -5.035 1.00 1.83 H new ATOM 0 HD23 LEU A 22 -1.674 -8.089 -3.530 1.00 1.83 H new ATOM 347 N ALA A 23 1.845 -5.913 -5.868 1.00 1.09 N ATOM 348 CA ALA A 23 1.699 -5.578 -7.319 1.00 1.11 C ATOM 349 C ALA A 23 2.688 -6.435 -8.121 1.00 1.20 C ATOM 350 O ALA A 23 2.484 -6.702 -9.289 1.00 1.28 O ATOM 351 CB ALA A 23 1.993 -4.094 -7.543 1.00 1.07 C ATOM 0 H ALA A 23 2.455 -5.289 -5.340 1.00 1.09 H new ATOM 0 HA ALA A 23 0.680 -5.783 -7.647 1.00 1.11 H new ATOM 0 HB1 ALA A 23 1.885 -3.857 -8.601 1.00 1.07 H new ATOM 0 HB2 ALA A 23 1.293 -3.493 -6.963 1.00 1.07 H new ATOM 0 HB3 ALA A 23 3.012 -3.873 -7.224 1.00 1.07 H new ATOM 357 N ASN A 24 3.739 -6.899 -7.482 1.00 1.26 N ATOM 358 CA ASN A 24 4.726 -7.776 -8.174 1.00 1.43 C ATOM 359 C ASN A 24 4.116 -9.172 -8.386 1.00 1.51 C ATOM 360 O ASN A 24 4.717 -10.006 -9.032 1.00 1.69 O ATOM 361 CB ASN A 24 5.991 -7.901 -7.321 1.00 1.55 C ATOM 362 CG ASN A 24 6.852 -6.648 -7.489 1.00 2.08 C ATOM 363 OD1 ASN A 24 6.754 -5.956 -8.484 1.00 2.40 O ATOM 364 ND2 ASN A 24 7.698 -6.323 -6.550 1.00 3.17 N ATOM 0 H ASN A 24 3.952 -6.703 -6.504 1.00 1.26 H new ATOM 0 HA ASN A 24 4.980 -7.338 -9.139 1.00 1.43 H new ATOM 0 HB2 ASN A 24 5.723 -8.032 -6.273 1.00 1.55 H new ATOM 0 HB3 ASN A 24 6.556 -8.785 -7.618 1.00 1.55 H new ATOM 0 HD21 ASN A 24 8.276 -5.489 -6.651 1.00 3.17 H new ATOM 0 HD22 ASN A 24 7.781 -6.903 -5.715 1.00 3.17 H new ATOM 371 N PHE A 25 2.923 -9.419 -7.838 1.00 1.44 N ATOM 372 CA PHE A 25 2.198 -10.740 -7.975 1.00 1.60 C ATOM 373 C PHE A 25 2.560 -11.460 -9.285 1.00 1.76 C ATOM 374 O PHE A 25 2.778 -12.657 -9.307 1.00 2.14 O ATOM 375 CB PHE A 25 0.692 -10.430 -7.983 1.00 1.32 C ATOM 376 CG PHE A 25 0.076 -10.624 -6.611 1.00 1.70 C ATOM 377 CD1 PHE A 25 0.786 -10.296 -5.447 1.00 2.10 C ATOM 378 CD2 PHE A 25 -1.230 -11.118 -6.514 1.00 3.06 C ATOM 379 CE1 PHE A 25 0.189 -10.463 -4.194 1.00 2.46 C ATOM 380 CE2 PHE A 25 -1.825 -11.287 -5.261 1.00 3.49 C ATOM 381 CZ PHE A 25 -1.117 -10.959 -4.100 1.00 2.71 C ATOM 0 H PHE A 25 2.413 -8.730 -7.285 1.00 1.44 H new ATOM 0 HA PHE A 25 2.483 -11.393 -7.150 1.00 1.60 H new ATOM 0 HB2 PHE A 25 0.533 -9.403 -8.312 1.00 1.32 H new ATOM 0 HB3 PHE A 25 0.190 -11.077 -8.703 1.00 1.32 H new ATOM 0 HD1 PHE A 25 1.794 -9.914 -5.519 1.00 2.10 H new ATOM 0 HD2 PHE A 25 -1.779 -11.369 -7.410 1.00 3.06 H new ATOM 0 HE1 PHE A 25 0.736 -10.209 -3.298 1.00 2.46 H new ATOM 0 HE2 PHE A 25 -2.832 -11.671 -5.189 1.00 3.49 H new ATOM 0 HZ PHE A 25 -1.577 -11.088 -3.132 1.00 2.71 H new ATOM 391 N GLU A 26 2.644 -10.727 -10.366 1.00 1.61 N ATOM 392 CA GLU A 26 3.015 -11.347 -11.679 1.00 1.90 C ATOM 393 C GLU A 26 2.053 -12.490 -12.023 1.00 1.92 C ATOM 394 O GLU A 26 2.410 -13.423 -12.717 1.00 2.40 O ATOM 395 CB GLU A 26 4.440 -11.896 -11.592 1.00 2.53 C ATOM 396 CG GLU A 26 5.436 -10.801 -11.980 1.00 2.91 C ATOM 397 CD GLU A 26 5.775 -10.920 -13.467 1.00 2.75 C ATOM 398 OE1 GLU A 26 5.962 -12.037 -13.923 1.00 3.63 O ATOM 399 OE2 GLU A 26 5.844 -9.895 -14.123 1.00 2.80 O ATOM 0 H GLU A 26 2.471 -9.722 -10.398 1.00 1.61 H new ATOM 0 HA GLU A 26 2.953 -10.587 -12.458 1.00 1.90 H new ATOM 0 HB2 GLU A 26 4.645 -12.246 -10.580 1.00 2.53 H new ATOM 0 HB3 GLU A 26 4.551 -12.754 -12.255 1.00 2.53 H new ATOM 0 HG2 GLU A 26 5.012 -9.819 -11.771 1.00 2.91 H new ATOM 0 HG3 GLU A 26 6.343 -10.891 -11.382 1.00 2.91 H new ATOM 406 N LYS A 27 0.840 -12.417 -11.546 1.00 1.66 N ATOM 407 CA LYS A 27 -0.156 -13.487 -11.843 1.00 1.89 C ATOM 408 C LYS A 27 -1.554 -12.877 -11.791 1.00 1.72 C ATOM 409 O LYS A 27 -2.262 -12.831 -12.780 1.00 1.64 O ATOM 410 CB LYS A 27 -0.041 -14.599 -10.798 1.00 2.65 C ATOM 411 CG LYS A 27 -0.749 -15.856 -11.310 1.00 3.63 C ATOM 412 CD LYS A 27 -0.990 -16.816 -10.144 1.00 4.81 C ATOM 413 CE LYS A 27 0.205 -17.760 -10.005 1.00 4.80 C ATOM 414 NZ LYS A 27 1.182 -17.182 -9.040 1.00 5.54 N ATOM 0 H LYS A 27 0.494 -11.658 -10.960 1.00 1.66 H new ATOM 0 HA LYS A 27 0.031 -13.908 -12.831 1.00 1.89 H new ATOM 0 HB2 LYS A 27 1.008 -14.816 -10.596 1.00 2.65 H new ATOM 0 HB3 LYS A 27 -0.486 -14.276 -9.857 1.00 2.65 H new ATOM 0 HG2 LYS A 27 -1.697 -15.588 -11.776 1.00 3.63 H new ATOM 0 HG3 LYS A 27 -0.143 -16.341 -12.075 1.00 3.63 H new ATOM 0 HD2 LYS A 27 -1.133 -16.255 -9.221 1.00 4.81 H new ATOM 0 HD3 LYS A 27 -1.902 -17.389 -10.313 1.00 4.81 H new ATOM 0 HE2 LYS A 27 -0.129 -18.739 -9.660 1.00 4.80 H new ATOM 0 HE3 LYS A 27 0.680 -17.909 -10.975 1.00 4.80 H new ATOM 0 HZ1 LYS A 27 2.140 -17.237 -9.441 1.00 5.54 H new ATOM 0 HZ2 LYS A 27 0.940 -16.188 -8.855 1.00 5.54 H new ATOM 0 HZ3 LYS A 27 1.149 -17.718 -8.149 1.00 5.54 H new ATOM 428 N ASN A 28 -1.943 -12.390 -10.644 1.00 2.02 N ATOM 429 CA ASN A 28 -3.283 -11.755 -10.503 1.00 2.42 C ATOM 430 C ASN A 28 -3.164 -10.253 -10.802 1.00 2.18 C ATOM 431 O ASN A 28 -4.127 -9.606 -11.168 1.00 2.80 O ATOM 432 CB ASN A 28 -3.786 -11.955 -9.070 1.00 3.00 C ATOM 433 CG ASN A 28 -5.288 -12.245 -9.087 1.00 3.89 C ATOM 434 OD1 ASN A 28 -5.800 -12.808 -10.034 1.00 4.21 O ATOM 435 ND2 ASN A 28 -6.023 -11.880 -8.072 1.00 4.93 N ATOM 0 H ASN A 28 -1.384 -12.406 -9.791 1.00 2.02 H new ATOM 0 HA ASN A 28 -3.985 -12.210 -11.202 1.00 2.42 H new ATOM 0 HB2 ASN A 28 -3.252 -12.780 -8.599 1.00 3.00 H new ATOM 0 HB3 ASN A 28 -3.585 -11.064 -8.476 1.00 3.00 H new ATOM 0 HD21 ASN A 28 -7.026 -12.068 -8.075 1.00 4.93 H new ATOM 0 HD22 ASN A 28 -5.595 -11.407 -7.276 1.00 4.93 H new ATOM 442 N VAL A 29 -1.988 -9.697 -10.637 1.00 1.62 N ATOM 443 CA VAL A 29 -1.784 -8.246 -10.893 1.00 1.77 C ATOM 444 C VAL A 29 -0.717 -8.075 -11.983 1.00 2.09 C ATOM 445 O VAL A 29 0.056 -7.136 -11.967 1.00 3.09 O ATOM 446 CB VAL A 29 -1.306 -7.590 -9.591 1.00 1.46 C ATOM 447 CG1 VAL A 29 -1.198 -6.073 -9.766 1.00 1.95 C ATOM 448 CG2 VAL A 29 -2.298 -7.908 -8.465 1.00 1.69 C ATOM 0 H VAL A 29 -1.153 -10.198 -10.332 1.00 1.62 H new ATOM 0 HA VAL A 29 -2.712 -7.780 -11.224 1.00 1.77 H new ATOM 0 HB VAL A 29 -0.322 -7.985 -9.337 1.00 1.46 H new ATOM 0 HG11 VAL A 29 -0.858 -5.622 -8.834 1.00 1.95 H new ATOM 0 HG12 VAL A 29 -0.485 -5.848 -10.559 1.00 1.95 H new ATOM 0 HG13 VAL A 29 -2.174 -5.667 -10.030 1.00 1.95 H new ATOM 0 HG21 VAL A 29 -1.959 -7.442 -7.539 1.00 1.69 H new ATOM 0 HG22 VAL A 29 -3.282 -7.520 -8.727 1.00 1.69 H new ATOM 0 HG23 VAL A 29 -2.358 -8.988 -8.327 1.00 1.69 H new ATOM 496 N ILE A 33 -5.336 -6.743 -16.034 1.00 2.41 N ATOM 497 CA ILE A 33 -5.885 -6.586 -14.665 1.00 1.66 C ATOM 498 C ILE A 33 -6.967 -5.507 -14.648 1.00 2.23 C ATOM 499 O ILE A 33 -6.995 -4.628 -15.489 1.00 3.27 O ATOM 500 CB ILE A 33 -4.764 -6.205 -13.706 1.00 1.91 C ATOM 501 CG1 ILE A 33 -3.480 -7.013 -14.007 1.00 2.17 C ATOM 502 CG2 ILE A 33 -5.229 -6.514 -12.284 1.00 2.66 C ATOM 503 CD1 ILE A 33 -2.379 -6.077 -14.515 1.00 3.08 C ATOM 0 HA ILE A 33 -6.327 -7.531 -14.351 1.00 1.66 H new ATOM 0 HB ILE A 33 -4.536 -5.145 -13.822 1.00 1.91 H new ATOM 0 HG12 ILE A 33 -3.145 -7.527 -13.106 1.00 2.17 H new ATOM 0 HG13 ILE A 33 -3.689 -7.780 -14.753 1.00 2.17 H new ATOM 0 HG21 ILE A 33 -4.442 -6.249 -11.578 1.00 2.66 H new ATOM 0 HG22 ILE A 33 -6.126 -5.936 -12.061 1.00 2.66 H new ATOM 0 HG23 ILE A 33 -5.452 -7.577 -12.197 1.00 2.66 H new ATOM 0 HD11 ILE A 33 -1.479 -6.654 -14.724 1.00 3.08 H new ATOM 0 HD12 ILE A 33 -2.714 -5.583 -15.427 1.00 3.08 H new ATOM 0 HD13 ILE A 33 -2.160 -5.327 -13.755 1.00 3.08 H new ATOM 515 N HIS A 34 -7.858 -5.571 -13.690 1.00 1.93 N ATOM 516 CA HIS A 34 -8.948 -4.555 -13.603 1.00 2.57 C ATOM 517 C HIS A 34 -8.819 -3.775 -12.290 1.00 2.51 C ATOM 518 O HIS A 34 -9.104 -2.593 -12.235 1.00 3.04 O ATOM 519 CB HIS A 34 -10.309 -5.257 -13.648 1.00 3.08 C ATOM 520 CG HIS A 34 -10.364 -6.325 -12.590 1.00 2.60 C ATOM 521 ND1 HIS A 34 -10.004 -7.639 -12.847 1.00 3.29 N ATOM 522 CD2 HIS A 34 -10.740 -6.291 -11.269 1.00 2.74 C ATOM 523 CE1 HIS A 34 -10.168 -8.335 -11.707 1.00 3.08 C ATOM 524 NE2 HIS A 34 -10.616 -7.562 -10.714 1.00 3.00 N ATOM 0 H HIS A 34 -7.876 -6.286 -12.963 1.00 1.93 H new ATOM 0 HA HIS A 34 -8.867 -3.866 -14.444 1.00 2.57 H new ATOM 0 HB2 HIS A 34 -11.108 -4.533 -13.489 1.00 3.08 H new ATOM 0 HB3 HIS A 34 -10.469 -5.698 -14.632 1.00 3.08 H new ATOM 0 HD1 HIS A 34 -9.675 -8.011 -13.738 1.00 3.29 H new ATOM 0 HD2 HIS A 34 -11.080 -5.412 -10.741 1.00 2.74 H new ATOM 0 HE1 HIS A 34 -9.962 -9.391 -11.607 1.00 3.08 H new ATOM 532 N LYS A 35 -8.392 -4.427 -11.237 1.00 2.11 N ATOM 533 CA LYS A 35 -8.245 -3.726 -9.926 1.00 2.29 C ATOM 534 C LYS A 35 -6.761 -3.628 -9.553 1.00 1.79 C ATOM 535 O LYS A 35 -6.412 -3.541 -8.390 1.00 1.72 O ATOM 536 CB LYS A 35 -8.998 -4.503 -8.842 1.00 2.65 C ATOM 537 CG LYS A 35 -8.499 -5.950 -8.801 1.00 2.44 C ATOM 538 CD LYS A 35 -9.182 -6.690 -7.649 1.00 2.49 C ATOM 539 CE LYS A 35 -8.345 -7.908 -7.253 1.00 2.97 C ATOM 540 NZ LYS A 35 -8.774 -8.390 -5.910 1.00 3.11 N ATOM 0 H LYS A 35 -8.139 -5.415 -11.230 1.00 2.11 H new ATOM 0 HA LYS A 35 -8.661 -2.722 -10.007 1.00 2.29 H new ATOM 0 HB2 LYS A 35 -8.849 -4.029 -7.872 1.00 2.65 H new ATOM 0 HB3 LYS A 35 -10.069 -4.483 -9.045 1.00 2.65 H new ATOM 0 HG2 LYS A 35 -8.715 -6.448 -9.746 1.00 2.44 H new ATOM 0 HG3 LYS A 35 -7.417 -5.970 -8.670 1.00 2.44 H new ATOM 0 HD2 LYS A 35 -9.300 -6.024 -6.794 1.00 2.49 H new ATOM 0 HD3 LYS A 35 -10.182 -7.005 -7.948 1.00 2.49 H new ATOM 0 HE2 LYS A 35 -8.465 -8.701 -7.991 1.00 2.97 H new ATOM 0 HE3 LYS A 35 -7.287 -7.646 -7.236 1.00 2.97 H new ATOM 0 HZ1 LYS A 35 -7.954 -8.781 -5.403 1.00 3.11 H new ATOM 0 HZ2 LYS A 35 -9.171 -7.597 -5.367 1.00 3.11 H new ATOM 0 HZ3 LYS A 35 -9.497 -9.129 -6.021 1.00 3.11 H new ATOM 554 N TYR A 36 -5.888 -3.635 -10.529 1.00 1.60 N ATOM 555 CA TYR A 36 -4.427 -3.535 -10.241 1.00 1.19 C ATOM 556 C TYR A 36 -4.068 -2.054 -10.010 1.00 1.11 C ATOM 557 O TYR A 36 -3.119 -1.744 -9.313 1.00 1.06 O ATOM 558 CB TYR A 36 -3.655 -4.181 -11.424 1.00 0.94 C ATOM 559 CG TYR A 36 -2.370 -3.449 -11.774 1.00 1.19 C ATOM 560 CD1 TYR A 36 -1.386 -3.253 -10.798 1.00 2.04 C ATOM 561 CD2 TYR A 36 -2.170 -2.975 -13.075 1.00 2.44 C ATOM 562 CE1 TYR A 36 -0.199 -2.584 -11.125 1.00 2.27 C ATOM 563 CE2 TYR A 36 -0.984 -2.305 -13.402 1.00 2.64 C ATOM 564 CZ TYR A 36 0.000 -2.109 -12.426 1.00 1.85 C ATOM 565 OH TYR A 36 1.169 -1.449 -12.748 1.00 2.21 O ATOM 0 H TYR A 36 -6.127 -3.706 -11.518 1.00 1.60 H new ATOM 0 HA TYR A 36 -4.147 -4.073 -9.335 1.00 1.19 H new ATOM 0 HB2 TYR A 36 -3.419 -5.215 -11.173 1.00 0.94 H new ATOM 0 HB3 TYR A 36 -4.302 -4.205 -12.301 1.00 0.94 H new ATOM 0 HD1 TYR A 36 -1.542 -3.617 -9.793 1.00 2.04 H new ATOM 0 HD2 TYR A 36 -2.930 -3.126 -13.827 1.00 2.44 H new ATOM 0 HE1 TYR A 36 0.562 -2.435 -10.373 1.00 2.27 H new ATOM 0 HE2 TYR A 36 -0.829 -1.940 -14.407 1.00 2.64 H new ATOM 0 HH TYR A 36 1.147 -1.186 -13.692 1.00 2.21 H new ATOM 575 N ASN A 37 -4.828 -1.144 -10.569 1.00 1.17 N ATOM 576 CA ASN A 37 -4.542 0.306 -10.358 1.00 1.13 C ATOM 577 C ASN A 37 -4.712 0.659 -8.871 1.00 1.07 C ATOM 578 O ASN A 37 -4.251 1.685 -8.418 1.00 1.01 O ATOM 579 CB ASN A 37 -5.512 1.143 -11.194 1.00 1.25 C ATOM 580 CG ASN A 37 -5.071 1.125 -12.658 1.00 2.04 C ATOM 581 OD1 ASN A 37 -5.799 0.671 -13.518 1.00 3.08 O ATOM 582 ND2 ASN A 37 -3.899 1.603 -12.979 1.00 3.08 N ATOM 0 H ASN A 37 -5.633 -1.344 -11.162 1.00 1.17 H new ATOM 0 HA ASN A 37 -3.518 0.519 -10.664 1.00 1.13 H new ATOM 0 HB2 ASN A 37 -6.523 0.746 -11.103 1.00 1.25 H new ATOM 0 HB3 ASN A 37 -5.537 2.168 -10.823 1.00 1.25 H new ATOM 0 HD21 ASN A 37 -3.594 1.595 -13.952 1.00 3.08 H new ATOM 0 HD22 ASN A 37 -3.288 1.984 -12.256 1.00 3.08 H new ATOM 589 N ALA A 38 -5.376 -0.185 -8.114 1.00 1.13 N ATOM 590 CA ALA A 38 -5.583 0.092 -6.661 1.00 1.11 C ATOM 591 C ALA A 38 -4.237 0.103 -5.933 1.00 0.96 C ATOM 592 O ALA A 38 -4.052 0.794 -4.948 1.00 0.81 O ATOM 593 CB ALA A 38 -6.452 -1.024 -6.068 1.00 1.25 C ATOM 0 H ALA A 38 -5.785 -1.059 -8.446 1.00 1.13 H new ATOM 0 HA ALA A 38 -6.066 1.062 -6.543 1.00 1.11 H new ATOM 0 HB1 ALA A 38 -6.612 -0.835 -5.006 1.00 1.25 H new ATOM 0 HB2 ALA A 38 -7.413 -1.048 -6.581 1.00 1.25 H new ATOM 0 HB3 ALA A 38 -5.949 -1.983 -6.194 1.00 1.25 H new ATOM 599 N TYR A 39 -3.318 -0.698 -6.391 1.00 1.05 N ATOM 600 CA TYR A 39 -1.985 -0.803 -5.718 1.00 0.95 C ATOM 601 C TYR A 39 -1.019 0.238 -6.276 1.00 0.85 C ATOM 602 O TYR A 39 -0.155 0.728 -5.576 1.00 0.82 O ATOM 603 CB TYR A 39 -1.392 -2.203 -5.954 1.00 1.15 C ATOM 604 CG TYR A 39 -2.494 -3.241 -6.041 1.00 1.26 C ATOM 605 CD1 TYR A 39 -3.478 -3.300 -5.048 1.00 1.86 C ATOM 606 CD2 TYR A 39 -2.527 -4.135 -7.113 1.00 2.08 C ATOM 607 CE1 TYR A 39 -4.496 -4.252 -5.129 1.00 1.92 C ATOM 608 CE2 TYR A 39 -3.545 -5.091 -7.194 1.00 2.15 C ATOM 609 CZ TYR A 39 -4.531 -5.150 -6.202 1.00 1.46 C ATOM 610 OH TYR A 39 -5.537 -6.092 -6.282 1.00 1.57 O ATOM 0 H TYR A 39 -3.430 -1.293 -7.212 1.00 1.05 H new ATOM 0 HA TYR A 39 -2.126 -0.630 -4.651 1.00 0.95 H new ATOM 0 HB2 TYR A 39 -0.808 -2.206 -6.875 1.00 1.15 H new ATOM 0 HB3 TYR A 39 -0.709 -2.456 -5.143 1.00 1.15 H new ATOM 0 HD1 TYR A 39 -3.450 -2.609 -4.219 1.00 1.86 H new ATOM 0 HD2 TYR A 39 -1.767 -4.088 -7.879 1.00 2.08 H new ATOM 0 HE1 TYR A 39 -5.257 -4.296 -4.364 1.00 1.92 H new ATOM 0 HE2 TYR A 39 -3.570 -5.784 -8.022 1.00 2.15 H new ATOM 0 HH TYR A 39 -6.348 -5.741 -5.859 1.00 1.57 H new ATOM 620 N ARG A 40 -1.146 0.563 -7.532 1.00 0.87 N ATOM 621 CA ARG A 40 -0.224 1.558 -8.145 1.00 0.85 C ATOM 622 C ARG A 40 -0.529 2.957 -7.599 1.00 0.81 C ATOM 623 O ARG A 40 0.358 3.776 -7.437 1.00 0.87 O ATOM 624 CB ARG A 40 -0.413 1.532 -9.662 1.00 0.99 C ATOM 625 CG ARG A 40 0.689 2.357 -10.337 1.00 1.29 C ATOM 626 CD ARG A 40 2.064 1.731 -10.061 1.00 1.00 C ATOM 627 NE ARG A 40 2.929 2.713 -9.319 1.00 2.51 N ATOM 628 CZ ARG A 40 3.141 3.936 -9.761 1.00 3.28 C ATOM 629 NH1 ARG A 40 2.774 4.305 -10.965 1.00 3.52 N ATOM 630 NH2 ARG A 40 3.785 4.783 -9.004 1.00 4.80 N ATOM 0 H ARG A 40 -1.851 0.181 -8.162 1.00 0.87 H new ATOM 0 HA ARG A 40 0.808 1.309 -7.899 1.00 0.85 H new ATOM 0 HB2 ARG A 40 -0.384 0.504 -10.024 1.00 0.99 H new ATOM 0 HB3 ARG A 40 -1.392 1.934 -9.923 1.00 0.99 H new ATOM 0 HG2 ARG A 40 0.512 2.404 -11.411 1.00 1.29 H new ATOM 0 HG3 ARG A 40 0.666 3.381 -9.965 1.00 1.29 H new ATOM 0 HD2 ARG A 40 1.948 0.819 -9.475 1.00 1.00 H new ATOM 0 HD3 ARG A 40 2.541 1.449 -11.000 1.00 1.00 H new ATOM 0 HE ARG A 40 3.366 2.422 -8.444 1.00 2.51 H new ATOM 0 HH11 ARG A 40 2.312 3.639 -11.584 1.00 3.52 H new ATOM 0 HH12 ARG A 40 2.950 5.258 -11.282 1.00 3.52 H new ATOM 0 HH21 ARG A 40 4.117 4.494 -8.084 1.00 4.80 H new ATOM 0 HH22 ARG A 40 3.956 5.733 -9.333 1.00 4.80 H new ATOM 644 N LYS A 41 -1.773 3.229 -7.306 1.00 0.77 N ATOM 645 CA LYS A 41 -2.144 4.569 -6.763 1.00 0.77 C ATOM 646 C LYS A 41 -1.811 4.621 -5.271 1.00 0.69 C ATOM 647 O LYS A 41 -1.302 5.608 -4.774 1.00 0.69 O ATOM 648 CB LYS A 41 -3.644 4.800 -6.962 1.00 0.81 C ATOM 649 CG LYS A 41 -3.876 5.563 -8.268 1.00 1.33 C ATOM 650 CD LYS A 41 -5.378 5.750 -8.494 1.00 1.73 C ATOM 651 CE LYS A 41 -5.905 4.629 -9.391 1.00 2.74 C ATOM 652 NZ LYS A 41 -7.366 4.450 -9.157 1.00 3.74 N ATOM 0 H LYS A 41 -2.551 2.579 -7.420 1.00 0.77 H new ATOM 0 HA LYS A 41 -1.585 5.344 -7.287 1.00 0.77 H new ATOM 0 HB2 LYS A 41 -4.169 3.845 -6.988 1.00 0.81 H new ATOM 0 HB3 LYS A 41 -4.050 5.364 -6.122 1.00 0.81 H new ATOM 0 HG2 LYS A 41 -3.381 6.533 -8.227 1.00 1.33 H new ATOM 0 HG3 LYS A 41 -3.438 5.016 -9.103 1.00 1.33 H new ATOM 0 HD2 LYS A 41 -5.903 5.743 -7.539 1.00 1.73 H new ATOM 0 HD3 LYS A 41 -5.569 6.719 -8.955 1.00 1.73 H new ATOM 0 HE2 LYS A 41 -5.720 4.870 -10.438 1.00 2.74 H new ATOM 0 HE3 LYS A 41 -5.376 3.700 -9.179 1.00 2.74 H new ATOM 0 HZ1 LYS A 41 -7.724 3.688 -9.767 1.00 3.74 H new ATOM 0 HZ2 LYS A 41 -7.530 4.202 -8.160 1.00 3.74 H new ATOM 0 HZ3 LYS A 41 -7.864 5.335 -9.380 1.00 3.74 H new ATOM 666 N ALA A 42 -2.096 3.563 -4.555 1.00 0.66 N ATOM 667 CA ALA A 42 -1.800 3.537 -3.093 1.00 0.62 C ATOM 668 C ALA A 42 -0.288 3.620 -2.872 1.00 0.59 C ATOM 669 O ALA A 42 0.169 4.144 -1.878 1.00 0.64 O ATOM 670 CB ALA A 42 -2.326 2.235 -2.490 1.00 0.65 C ATOM 0 H ALA A 42 -2.523 2.713 -4.923 1.00 0.66 H new ATOM 0 HA ALA A 42 -2.285 4.387 -2.613 1.00 0.62 H new ATOM 0 HB1 ALA A 42 -2.110 2.215 -1.422 1.00 0.65 H new ATOM 0 HB2 ALA A 42 -3.403 2.172 -2.644 1.00 0.65 H new ATOM 0 HB3 ALA A 42 -1.840 1.388 -2.974 1.00 0.65 H new ATOM 676 N ALA A 43 0.481 3.102 -3.793 1.00 0.74 N ATOM 677 CA ALA A 43 1.967 3.138 -3.657 1.00 0.77 C ATOM 678 C ALA A 43 2.499 4.497 -4.127 1.00 0.76 C ATOM 679 O ALA A 43 3.592 4.893 -3.771 1.00 0.78 O ATOM 680 CB ALA A 43 2.572 2.024 -4.509 1.00 0.82 C ATOM 0 H ALA A 43 0.140 2.651 -4.642 1.00 0.74 H new ATOM 0 HA ALA A 43 2.243 2.993 -2.613 1.00 0.77 H new ATOM 0 HB1 ALA A 43 3.658 2.043 -4.415 1.00 0.82 H new ATOM 0 HB2 ALA A 43 2.195 1.060 -4.168 1.00 0.82 H new ATOM 0 HB3 ALA A 43 2.295 2.173 -5.553 1.00 0.82 H new ATOM 686 N SER A 44 1.740 5.218 -4.918 1.00 0.81 N ATOM 687 CA SER A 44 2.210 6.554 -5.390 1.00 0.84 C ATOM 688 C SER A 44 2.149 7.538 -4.219 1.00 0.72 C ATOM 689 O SER A 44 2.986 8.410 -4.081 1.00 0.69 O ATOM 690 CB SER A 44 1.306 7.044 -6.520 1.00 0.97 C ATOM 691 OG SER A 44 1.850 6.635 -7.768 1.00 1.51 O ATOM 0 H SER A 44 0.819 4.938 -5.255 1.00 0.81 H new ATOM 0 HA SER A 44 3.233 6.480 -5.759 1.00 0.84 H new ATOM 0 HB2 SER A 44 0.301 6.640 -6.398 1.00 0.97 H new ATOM 0 HB3 SER A 44 1.219 8.130 -6.487 1.00 0.97 H new ATOM 0 HG SER A 44 1.582 5.711 -7.955 1.00 1.51 H new ATOM 697 N VAL A 45 1.161 7.395 -3.372 1.00 0.69 N ATOM 698 CA VAL A 45 1.023 8.305 -2.196 1.00 0.62 C ATOM 699 C VAL A 45 1.775 7.711 -0.995 1.00 0.50 C ATOM 700 O VAL A 45 2.195 8.425 -0.106 1.00 0.62 O ATOM 701 CB VAL A 45 -0.472 8.461 -1.860 1.00 0.68 C ATOM 702 CG1 VAL A 45 -1.090 7.082 -1.633 1.00 0.68 C ATOM 703 CG2 VAL A 45 -0.656 9.307 -0.592 1.00 0.64 C ATOM 0 H VAL A 45 0.438 6.680 -3.447 1.00 0.69 H new ATOM 0 HA VAL A 45 1.447 9.282 -2.428 1.00 0.62 H new ATOM 0 HB VAL A 45 -0.964 8.960 -2.694 1.00 0.68 H new ATOM 0 HG11 VAL A 45 -2.148 7.192 -1.395 1.00 0.68 H new ATOM 0 HG12 VAL A 45 -0.982 6.482 -2.536 1.00 0.68 H new ATOM 0 HG13 VAL A 45 -0.582 6.587 -0.805 1.00 0.68 H new ATOM 0 HG21 VAL A 45 -1.719 9.406 -0.371 1.00 0.64 H new ATOM 0 HG22 VAL A 45 -0.155 8.821 0.245 1.00 0.64 H new ATOM 0 HG23 VAL A 45 -0.225 10.296 -0.749 1.00 0.64 H new ATOM 713 N ILE A 46 1.931 6.411 -0.959 1.00 0.52 N ATOM 714 CA ILE A 46 2.637 5.757 0.185 1.00 0.57 C ATOM 715 C ILE A 46 4.149 6.025 0.087 1.00 0.55 C ATOM 716 O ILE A 46 4.758 6.543 1.003 1.00 0.69 O ATOM 717 CB ILE A 46 2.321 4.238 0.143 1.00 0.91 C ATOM 718 CG1 ILE A 46 1.074 3.974 0.987 1.00 0.80 C ATOM 719 CG2 ILE A 46 3.476 3.391 0.694 1.00 1.76 C ATOM 720 CD1 ILE A 46 0.578 2.547 0.752 1.00 1.78 C ATOM 0 H ILE A 46 1.597 5.770 -1.679 1.00 0.52 H new ATOM 0 HA ILE A 46 2.296 6.165 1.136 1.00 0.57 H new ATOM 0 HB ILE A 46 2.165 3.956 -0.898 1.00 0.91 H new ATOM 0 HG12 ILE A 46 1.302 4.120 2.043 1.00 0.80 H new ATOM 0 HG13 ILE A 46 0.292 4.687 0.728 1.00 0.80 H new ATOM 0 HG21 ILE A 46 3.209 2.335 0.644 1.00 1.76 H new ATOM 0 HG22 ILE A 46 4.372 3.567 0.099 1.00 1.76 H new ATOM 0 HG23 ILE A 46 3.668 3.668 1.730 1.00 1.76 H new ATOM 0 HD11 ILE A 46 -0.311 2.366 1.357 1.00 1.78 H new ATOM 0 HD12 ILE A 46 0.332 2.416 -0.302 1.00 1.78 H new ATOM 0 HD13 ILE A 46 1.358 1.840 1.033 1.00 1.78 H new ATOM 732 N ALA A 47 4.756 5.639 -1.002 1.00 0.51 N ATOM 733 CA ALA A 47 6.229 5.832 -1.163 1.00 0.55 C ATOM 734 C ALA A 47 6.603 7.303 -0.951 1.00 0.56 C ATOM 735 O ALA A 47 7.616 7.608 -0.348 1.00 0.65 O ATOM 736 CB ALA A 47 6.642 5.371 -2.553 1.00 0.63 C ATOM 0 H ALA A 47 4.292 5.194 -1.794 1.00 0.51 H new ATOM 0 HA ALA A 47 6.756 5.240 -0.415 1.00 0.55 H new ATOM 0 HB1 ALA A 47 7.716 5.509 -2.678 1.00 0.63 H new ATOM 0 HB2 ALA A 47 6.395 4.316 -2.675 1.00 0.63 H new ATOM 0 HB3 ALA A 47 6.111 5.957 -3.303 1.00 0.63 H new ATOM 742 N LYS A 48 5.779 8.217 -1.403 1.00 0.55 N ATOM 743 CA LYS A 48 6.080 9.664 -1.178 1.00 0.64 C ATOM 744 C LYS A 48 5.929 9.927 0.323 1.00 0.62 C ATOM 745 O LYS A 48 6.669 10.683 0.921 1.00 0.73 O ATOM 746 CB LYS A 48 5.087 10.527 -1.960 1.00 0.73 C ATOM 747 CG LYS A 48 5.331 10.352 -3.459 1.00 1.63 C ATOM 748 CD LYS A 48 6.618 11.077 -3.855 1.00 2.09 C ATOM 749 CE LYS A 48 6.781 11.036 -5.375 1.00 2.92 C ATOM 750 NZ LYS A 48 6.043 12.177 -5.985 1.00 3.15 N ATOM 0 H LYS A 48 4.917 8.025 -1.914 1.00 0.55 H new ATOM 0 HA LYS A 48 7.087 9.910 -1.516 1.00 0.64 H new ATOM 0 HB2 LYS A 48 4.065 10.241 -1.711 1.00 0.73 H new ATOM 0 HB3 LYS A 48 5.201 11.575 -1.682 1.00 0.73 H new ATOM 0 HG2 LYS A 48 5.408 9.293 -3.704 1.00 1.63 H new ATOM 0 HG3 LYS A 48 4.488 10.750 -4.024 1.00 1.63 H new ATOM 0 HD2 LYS A 48 6.586 12.110 -3.510 1.00 2.09 H new ATOM 0 HD3 LYS A 48 7.476 10.606 -3.374 1.00 2.09 H new ATOM 0 HE2 LYS A 48 7.837 11.089 -5.640 1.00 2.92 H new ATOM 0 HE3 LYS A 48 6.401 10.092 -5.767 1.00 2.92 H new ATOM 0 HZ1 LYS A 48 6.154 12.149 -7.019 1.00 3.15 H new ATOM 0 HZ2 LYS A 48 5.034 12.107 -5.743 1.00 3.15 H new ATOM 0 HZ3 LYS A 48 6.425 13.073 -5.620 1.00 3.15 H new ATOM 764 N TYR A 49 4.980 9.262 0.930 1.00 0.60 N ATOM 765 CA TYR A 49 4.741 9.386 2.398 1.00 0.69 C ATOM 766 C TYR A 49 6.050 9.081 3.155 1.00 0.71 C ATOM 767 O TYR A 49 6.886 8.369 2.636 1.00 0.82 O ATOM 768 CB TYR A 49 3.682 8.331 2.770 1.00 1.00 C ATOM 769 CG TYR A 49 2.825 8.784 3.924 1.00 0.79 C ATOM 770 CD1 TYR A 49 2.323 10.089 3.967 1.00 1.81 C ATOM 771 CD2 TYR A 49 2.532 7.888 4.958 1.00 1.57 C ATOM 772 CE1 TYR A 49 1.536 10.498 5.046 1.00 2.09 C ATOM 773 CE2 TYR A 49 1.741 8.301 6.035 1.00 1.58 C ATOM 774 CZ TYR A 49 1.244 9.605 6.080 1.00 1.32 C ATOM 775 OH TYR A 49 0.467 10.010 7.146 1.00 1.78 O ATOM 0 H TYR A 49 4.344 8.621 0.455 1.00 0.60 H new ATOM 0 HA TYR A 49 4.407 10.390 2.659 1.00 0.69 H new ATOM 0 HB2 TYR A 49 3.050 8.129 1.905 1.00 1.00 H new ATOM 0 HB3 TYR A 49 4.176 7.395 3.029 1.00 1.00 H new ATOM 0 HD1 TYR A 49 2.544 10.780 3.167 1.00 1.81 H new ATOM 0 HD2 TYR A 49 2.916 6.879 4.925 1.00 1.57 H new ATOM 0 HE1 TYR A 49 1.152 11.507 5.081 1.00 2.09 H new ATOM 0 HE2 TYR A 49 1.514 7.610 6.833 1.00 1.58 H new ATOM 0 HH TYR A 49 0.580 9.383 7.890 1.00 1.78 H new ATOM 785 N PRO A 50 6.207 9.600 4.367 1.00 0.81 N ATOM 786 CA PRO A 50 7.421 9.332 5.155 1.00 1.00 C ATOM 787 C PRO A 50 7.547 7.830 5.471 1.00 1.10 C ATOM 788 O PRO A 50 8.570 7.393 5.961 1.00 1.35 O ATOM 789 CB PRO A 50 7.258 10.156 6.440 1.00 1.15 C ATOM 790 CG PRO A 50 5.961 10.987 6.297 1.00 1.07 C ATOM 791 CD PRO A 50 5.232 10.488 5.044 1.00 0.90 C ATOM 0 HA PRO A 50 8.327 9.606 4.614 1.00 1.00 H new ATOM 0 HB2 PRO A 50 7.201 9.502 7.310 1.00 1.15 H new ATOM 0 HB3 PRO A 50 8.118 10.809 6.588 1.00 1.15 H new ATOM 0 HG2 PRO A 50 5.331 10.871 7.179 1.00 1.07 H new ATOM 0 HG3 PRO A 50 6.193 12.048 6.209 1.00 1.07 H new ATOM 0 HD2 PRO A 50 4.321 9.949 5.305 1.00 0.90 H new ATOM 0 HD3 PRO A 50 4.939 11.317 4.400 1.00 0.90 H new ATOM 799 N HIS A 51 6.526 7.030 5.191 1.00 1.03 N ATOM 800 CA HIS A 51 6.599 5.557 5.461 1.00 1.26 C ATOM 801 C HIS A 51 6.420 5.286 6.951 1.00 1.21 C ATOM 802 O HIS A 51 6.513 6.175 7.776 1.00 1.86 O ATOM 803 CB HIS A 51 7.942 4.953 5.012 1.00 1.79 C ATOM 804 CG HIS A 51 8.407 5.557 3.711 1.00 1.74 C ATOM 805 ND1 HIS A 51 9.318 6.548 3.434 1.00 2.43 N flip ATOM 806 CD2 HIS A 51 7.945 5.115 2.483 1.00 3.04 C flip ATOM 807 CE1 HIS A 51 9.422 6.718 2.057 1.00 3.20 C flip ATOM 808 NE2 HIS A 51 8.575 5.829 1.531 1.00 3.40 N flip ATOM 0 H HIS A 51 5.645 7.345 4.785 1.00 1.03 H new ATOM 0 HA HIS A 51 5.798 5.089 4.888 1.00 1.26 H new ATOM 0 HB2 HIS A 51 8.694 5.121 5.783 1.00 1.79 H new ATOM 0 HB3 HIS A 51 7.838 3.874 4.898 1.00 1.79 H new ATOM 0 HD1 HIS A 51 9.839 7.079 4.132 1.00 2.43 H new ATOM 0 HD2 HIS A 51 7.212 4.339 2.319 1.00 3.04 H new ATOM 0 HE1 HIS A 51 10.052 7.418 1.528 1.00 3.20 H new ATOM 816 N LYS A 52 6.167 4.050 7.289 1.00 0.95 N ATOM 817 CA LYS A 52 5.976 3.661 8.711 1.00 1.02 C ATOM 818 C LYS A 52 4.811 4.444 9.325 1.00 1.05 C ATOM 819 O LYS A 52 4.910 5.631 9.576 1.00 1.96 O ATOM 820 CB LYS A 52 7.259 3.949 9.493 1.00 1.34 C ATOM 821 CG LYS A 52 7.141 3.374 10.903 1.00 1.90 C ATOM 822 CD LYS A 52 8.102 4.114 11.839 1.00 2.44 C ATOM 823 CE LYS A 52 7.386 5.306 12.484 1.00 3.51 C ATOM 824 NZ LYS A 52 7.906 6.573 11.898 1.00 4.44 N ATOM 0 H LYS A 52 6.084 3.281 6.624 1.00 0.95 H new ATOM 0 HA LYS A 52 5.747 2.596 8.760 1.00 1.02 H new ATOM 0 HB2 LYS A 52 8.115 3.510 8.981 1.00 1.34 H new ATOM 0 HB3 LYS A 52 7.434 5.024 9.541 1.00 1.34 H new ATOM 0 HG2 LYS A 52 6.117 3.473 11.263 1.00 1.90 H new ATOM 0 HG3 LYS A 52 7.374 2.309 10.894 1.00 1.90 H new ATOM 0 HD2 LYS A 52 8.466 3.436 12.611 1.00 2.44 H new ATOM 0 HD3 LYS A 52 8.973 4.460 11.282 1.00 2.44 H new ATOM 0 HE2 LYS A 52 6.311 5.231 12.320 1.00 3.51 H new ATOM 0 HE3 LYS A 52 7.545 5.299 13.562 1.00 3.51 H new ATOM 0 HZ1 LYS A 52 7.128 7.256 11.801 1.00 4.44 H new ATOM 0 HZ2 LYS A 52 8.638 6.969 12.521 1.00 4.44 H new ATOM 0 HZ3 LYS A 52 8.316 6.380 10.962 1.00 4.44 H new ATOM 838 N ILE A 53 3.710 3.781 9.575 1.00 1.07 N ATOM 839 CA ILE A 53 2.534 4.474 10.176 1.00 1.25 C ATOM 840 C ILE A 53 2.062 3.705 11.414 1.00 1.35 C ATOM 841 O ILE A 53 2.064 2.489 11.439 1.00 1.51 O ATOM 842 CB ILE A 53 1.401 4.551 9.149 1.00 1.36 C ATOM 843 CG1 ILE A 53 1.078 3.151 8.621 1.00 1.79 C ATOM 844 CG2 ILE A 53 1.837 5.437 7.983 1.00 1.69 C ATOM 845 CD1 ILE A 53 -0.301 3.163 7.959 1.00 2.24 C ATOM 0 H ILE A 53 3.576 2.787 9.388 1.00 1.07 H new ATOM 0 HA ILE A 53 2.820 5.484 10.469 1.00 1.25 H new ATOM 0 HB ILE A 53 0.515 4.970 9.625 1.00 1.36 H new ATOM 0 HG12 ILE A 53 1.836 2.838 7.903 1.00 1.79 H new ATOM 0 HG13 ILE A 53 1.095 2.429 9.438 1.00 1.79 H new ATOM 0 HG21 ILE A 53 1.033 5.495 7.249 1.00 1.69 H new ATOM 0 HG22 ILE A 53 2.064 6.437 8.351 1.00 1.69 H new ATOM 0 HG23 ILE A 53 2.725 5.012 7.515 1.00 1.69 H new ATOM 0 HD11 ILE A 53 -0.532 2.167 7.582 1.00 2.24 H new ATOM 0 HD12 ILE A 53 -1.053 3.458 8.691 1.00 2.24 H new ATOM 0 HD13 ILE A 53 -0.301 3.873 7.132 1.00 2.24 H new ATOM 857 N LYS A 54 1.665 4.410 12.444 1.00 1.51 N ATOM 858 CA LYS A 54 1.196 3.733 13.690 1.00 1.70 C ATOM 859 C LYS A 54 -0.300 3.432 13.579 1.00 1.73 C ATOM 860 O LYS A 54 -0.700 2.295 13.401 1.00 2.20 O ATOM 861 CB LYS A 54 1.442 4.648 14.892 1.00 2.09 C ATOM 862 CG LYS A 54 2.921 4.605 15.277 1.00 2.54 C ATOM 863 CD LYS A 54 3.180 5.597 16.414 1.00 3.07 C ATOM 864 CE LYS A 54 4.669 5.596 16.764 1.00 4.01 C ATOM 865 NZ LYS A 54 4.979 4.410 17.612 1.00 4.48 N ATOM 0 H LYS A 54 1.646 5.429 12.475 1.00 1.51 H new ATOM 0 HA LYS A 54 1.745 2.801 13.823 1.00 1.70 H new ATOM 0 HB2 LYS A 54 1.149 5.670 14.650 1.00 2.09 H new ATOM 0 HB3 LYS A 54 0.827 4.331 15.735 1.00 2.09 H new ATOM 0 HG2 LYS A 54 3.198 3.598 15.588 1.00 2.54 H new ATOM 0 HG3 LYS A 54 3.540 4.854 14.415 1.00 2.54 H new ATOM 0 HD2 LYS A 54 2.866 6.598 16.116 1.00 3.07 H new ATOM 0 HD3 LYS A 54 2.590 5.325 17.289 1.00 3.07 H new ATOM 0 HE2 LYS A 54 5.268 5.572 15.853 1.00 4.01 H new ATOM 0 HE3 LYS A 54 4.930 6.513 17.293 1.00 4.01 H new ATOM 0 HZ1 LYS A 54 5.991 4.409 17.850 1.00 4.48 H new ATOM 0 HZ2 LYS A 54 4.417 4.452 18.486 1.00 4.48 H new ATOM 0 HZ3 LYS A 54 4.745 3.540 17.092 1.00 4.48 H new ATOM 879 N SER A 55 -1.127 4.440 13.685 1.00 1.82 N ATOM 880 CA SER A 55 -2.600 4.222 13.591 1.00 1.96 C ATOM 881 C SER A 55 -2.983 3.933 12.138 1.00 1.73 C ATOM 882 O SER A 55 -2.333 4.385 11.215 1.00 2.61 O ATOM 883 CB SER A 55 -3.333 5.475 14.071 1.00 2.40 C ATOM 884 OG SER A 55 -4.725 5.332 13.815 1.00 3.32 O ATOM 0 H SER A 55 -0.843 5.408 13.833 1.00 1.82 H new ATOM 0 HA SER A 55 -2.881 3.374 14.216 1.00 1.96 H new ATOM 0 HB2 SER A 55 -3.161 5.625 15.137 1.00 2.40 H new ATOM 0 HB3 SER A 55 -2.946 6.356 13.559 1.00 2.40 H new ATOM 0 HG SER A 55 -5.198 6.133 14.123 1.00 3.32 H new ATOM 890 N GLY A 56 -4.035 3.182 11.934 1.00 1.51 N ATOM 891 CA GLY A 56 -4.473 2.857 10.544 1.00 1.37 C ATOM 892 C GLY A 56 -5.007 4.117 9.856 1.00 1.11 C ATOM 893 O GLY A 56 -5.038 4.200 8.642 1.00 1.22 O ATOM 0 H GLY A 56 -4.611 2.779 12.673 1.00 1.51 H new ATOM 0 HA2 GLY A 56 -3.637 2.449 9.976 1.00 1.37 H new ATOM 0 HA3 GLY A 56 -5.247 2.090 10.568 1.00 1.37 H new ATOM 897 N ALA A 57 -5.433 5.098 10.617 1.00 1.10 N ATOM 898 CA ALA A 57 -5.970 6.355 10.009 1.00 1.10 C ATOM 899 C ALA A 57 -4.917 6.992 9.095 1.00 0.90 C ATOM 900 O ALA A 57 -5.245 7.729 8.183 1.00 0.99 O ATOM 901 CB ALA A 57 -6.338 7.339 11.121 1.00 1.32 C ATOM 0 H ALA A 57 -5.431 5.081 11.637 1.00 1.10 H new ATOM 0 HA ALA A 57 -6.855 6.115 9.419 1.00 1.10 H new ATOM 0 HB1 ALA A 57 -6.730 8.256 10.681 1.00 1.32 H new ATOM 0 HB2 ALA A 57 -7.096 6.893 11.765 1.00 1.32 H new ATOM 0 HB3 ALA A 57 -5.451 7.570 11.711 1.00 1.32 H new ATOM 907 N GLU A 58 -3.656 6.715 9.329 1.00 0.84 N ATOM 908 CA GLU A 58 -2.580 7.303 8.474 1.00 0.90 C ATOM 909 C GLU A 58 -2.790 6.874 7.018 1.00 0.82 C ATOM 910 O GLU A 58 -3.005 7.696 6.146 1.00 0.75 O ATOM 911 CB GLU A 58 -1.218 6.803 8.960 1.00 1.12 C ATOM 912 CG GLU A 58 -0.946 7.347 10.364 1.00 1.85 C ATOM 913 CD GLU A 58 -0.311 8.734 10.261 1.00 2.07 C ATOM 914 OE1 GLU A 58 0.658 8.868 9.532 1.00 2.74 O ATOM 915 OE2 GLU A 58 -0.805 9.639 10.914 1.00 3.10 O ATOM 0 H GLU A 58 -3.327 6.105 10.077 1.00 0.84 H new ATOM 0 HA GLU A 58 -2.616 8.390 8.540 1.00 0.90 H new ATOM 0 HB2 GLU A 58 -1.202 5.713 8.971 1.00 1.12 H new ATOM 0 HB3 GLU A 58 -0.434 7.127 8.275 1.00 1.12 H new ATOM 0 HG2 GLU A 58 -1.876 7.402 10.930 1.00 1.85 H new ATOM 0 HG3 GLU A 58 -0.283 6.672 10.905 1.00 1.85 H new ATOM 922 N ALA A 59 -2.734 5.594 6.756 1.00 0.94 N ATOM 923 CA ALA A 59 -2.932 5.098 5.362 1.00 0.96 C ATOM 924 C ALA A 59 -4.365 5.391 4.900 1.00 0.97 C ATOM 925 O ALA A 59 -4.642 5.437 3.717 1.00 1.01 O ATOM 926 CB ALA A 59 -2.685 3.589 5.318 1.00 1.25 C ATOM 0 H ALA A 59 -2.559 4.868 7.451 1.00 0.94 H new ATOM 0 HA ALA A 59 -2.230 5.606 4.700 1.00 0.96 H new ATOM 0 HB1 ALA A 59 -2.829 3.226 4.300 1.00 1.25 H new ATOM 0 HB2 ALA A 59 -1.664 3.378 5.637 1.00 1.25 H new ATOM 0 HB3 ALA A 59 -3.385 3.086 5.985 1.00 1.25 H new ATOM 932 N LYS A 60 -5.277 5.582 5.823 1.00 1.06 N ATOM 933 CA LYS A 60 -6.691 5.862 5.437 1.00 1.22 C ATOM 934 C LYS A 60 -6.803 7.272 4.846 1.00 1.08 C ATOM 935 O LYS A 60 -7.689 7.549 4.059 1.00 1.27 O ATOM 936 CB LYS A 60 -7.588 5.750 6.678 1.00 1.42 C ATOM 937 CG LYS A 60 -8.849 4.951 6.334 1.00 1.65 C ATOM 938 CD LYS A 60 -8.570 3.458 6.515 1.00 2.95 C ATOM 939 CE LYS A 60 -9.424 2.656 5.531 1.00 3.75 C ATOM 940 NZ LYS A 60 -10.716 2.293 6.177 1.00 3.95 N ATOM 0 H LYS A 60 -5.100 5.556 6.827 1.00 1.06 H new ATOM 0 HA LYS A 60 -7.010 5.137 4.688 1.00 1.22 H new ATOM 0 HB2 LYS A 60 -7.046 5.261 7.487 1.00 1.42 H new ATOM 0 HB3 LYS A 60 -7.861 6.744 7.032 1.00 1.42 H new ATOM 0 HG2 LYS A 60 -9.674 5.258 6.976 1.00 1.65 H new ATOM 0 HG3 LYS A 60 -9.152 5.154 5.307 1.00 1.65 H new ATOM 0 HD2 LYS A 60 -7.513 3.252 6.347 1.00 2.95 H new ATOM 0 HD3 LYS A 60 -8.795 3.157 7.538 1.00 2.95 H new ATOM 0 HE2 LYS A 60 -9.607 3.242 4.630 1.00 3.75 H new ATOM 0 HE3 LYS A 60 -8.893 1.755 5.223 1.00 3.75 H new ATOM 0 HZ1 LYS A 60 -11.297 1.748 5.509 1.00 3.95 H new ATOM 0 HZ2 LYS A 60 -10.531 1.718 7.024 1.00 3.95 H new ATOM 0 HZ3 LYS A 60 -11.223 3.159 6.450 1.00 3.95 H new ATOM 954 N LYS A 61 -5.920 8.166 5.222 1.00 0.94 N ATOM 955 CA LYS A 61 -5.990 9.557 4.682 1.00 0.98 C ATOM 956 C LYS A 61 -5.148 9.675 3.404 1.00 0.95 C ATOM 957 O LYS A 61 -5.372 10.552 2.592 1.00 1.08 O ATOM 958 CB LYS A 61 -5.489 10.554 5.739 1.00 0.96 C ATOM 959 CG LYS A 61 -4.008 10.301 6.067 1.00 1.41 C ATOM 960 CD LYS A 61 -3.270 11.640 6.157 1.00 1.56 C ATOM 961 CE LYS A 61 -1.794 11.391 6.465 1.00 2.28 C ATOM 962 NZ LYS A 61 -1.020 12.644 6.235 1.00 2.95 N ATOM 0 H LYS A 61 -5.158 7.992 5.877 1.00 0.94 H new ATOM 0 HA LYS A 61 -7.027 9.788 4.438 1.00 0.98 H new ATOM 0 HB2 LYS A 61 -5.617 11.573 5.374 1.00 0.96 H new ATOM 0 HB3 LYS A 61 -6.088 10.462 6.645 1.00 0.96 H new ATOM 0 HG2 LYS A 61 -3.920 9.761 7.010 1.00 1.41 H new ATOM 0 HG3 LYS A 61 -3.556 9.675 5.298 1.00 1.41 H new ATOM 0 HD2 LYS A 61 -3.369 12.185 5.219 1.00 1.56 H new ATOM 0 HD3 LYS A 61 -3.715 12.261 6.935 1.00 1.56 H new ATOM 0 HE2 LYS A 61 -1.677 11.063 7.498 1.00 2.28 H new ATOM 0 HE3 LYS A 61 -1.409 10.592 5.832 1.00 2.28 H new ATOM 0 HZ1 LYS A 61 -0.015 12.475 6.445 1.00 2.95 H new ATOM 0 HZ2 LYS A 61 -1.122 12.938 5.243 1.00 2.95 H new ATOM 0 HZ3 LYS A 61 -1.382 13.395 6.857 1.00 2.95 H new ATOM 976 N LEU A 62 -4.181 8.803 3.217 1.00 0.89 N ATOM 977 CA LEU A 62 -3.328 8.874 1.986 1.00 1.01 C ATOM 978 C LEU A 62 -4.234 8.810 0.733 1.00 1.17 C ATOM 979 O LEU A 62 -4.826 7.782 0.481 1.00 1.45 O ATOM 980 CB LEU A 62 -2.355 7.686 1.952 1.00 1.09 C ATOM 981 CG LEU A 62 -1.512 7.631 3.234 1.00 1.11 C ATOM 982 CD1 LEU A 62 -0.527 6.464 3.134 1.00 1.29 C ATOM 983 CD2 LEU A 62 -0.724 8.933 3.412 1.00 1.15 C ATOM 0 H LEU A 62 -3.947 8.048 3.862 1.00 0.89 H new ATOM 0 HA LEU A 62 -2.764 9.807 1.998 1.00 1.01 H new ATOM 0 HB2 LEU A 62 -2.913 6.757 1.839 1.00 1.09 H new ATOM 0 HB3 LEU A 62 -1.700 7.772 1.085 1.00 1.09 H new ATOM 0 HG LEU A 62 -2.175 7.497 4.088 1.00 1.11 H new ATOM 0 HD11 LEU A 62 0.076 6.418 4.041 1.00 1.29 H new ATOM 0 HD12 LEU A 62 -1.079 5.531 3.017 1.00 1.29 H new ATOM 0 HD13 LEU A 62 0.124 6.611 2.272 1.00 1.29 H new ATOM 0 HD21 LEU A 62 -0.132 8.878 4.325 1.00 1.15 H new ATOM 0 HD22 LEU A 62 -0.062 9.077 2.558 1.00 1.15 H new ATOM 0 HD23 LEU A 62 -1.417 9.772 3.479 1.00 1.15 H new ATOM 995 N PRO A 63 -4.337 9.896 -0.021 1.00 1.20 N ATOM 996 CA PRO A 63 -5.190 9.906 -1.226 1.00 1.43 C ATOM 997 C PRO A 63 -4.681 8.883 -2.249 1.00 1.72 C ATOM 998 O PRO A 63 -3.827 9.183 -3.062 1.00 2.70 O ATOM 999 CB PRO A 63 -5.074 11.334 -1.785 1.00 1.57 C ATOM 1000 CG PRO A 63 -4.108 12.124 -0.868 1.00 1.58 C ATOM 1001 CD PRO A 63 -3.641 11.176 0.245 1.00 1.28 C ATOM 0 HA PRO A 63 -6.223 9.639 -1.001 1.00 1.43 H new ATOM 0 HB2 PRO A 63 -4.699 11.314 -2.808 1.00 1.57 H new ATOM 0 HB3 PRO A 63 -6.052 11.814 -1.813 1.00 1.57 H new ATOM 0 HG2 PRO A 63 -3.256 12.493 -1.438 1.00 1.58 H new ATOM 0 HG3 PRO A 63 -4.609 12.994 -0.444 1.00 1.58 H new ATOM 0 HD2 PRO A 63 -2.559 11.048 0.225 1.00 1.28 H new ATOM 0 HD3 PRO A 63 -3.898 11.567 1.229 1.00 1.28 H new ATOM 1009 N GLY A 64 -5.202 7.681 -2.215 1.00 1.61 N ATOM 1010 CA GLY A 64 -4.754 6.640 -3.189 1.00 1.93 C ATOM 1011 C GLY A 64 -4.815 5.253 -2.543 1.00 1.72 C ATOM 1012 O GLY A 64 -5.059 4.263 -3.207 1.00 1.89 O ATOM 0 H GLY A 64 -5.918 7.377 -1.555 1.00 1.61 H new ATOM 0 HA2 GLY A 64 -5.387 6.665 -4.076 1.00 1.93 H new ATOM 0 HA3 GLY A 64 -3.737 6.852 -3.517 1.00 1.93 H new ATOM 1016 N VAL A 65 -4.592 5.174 -1.256 1.00 1.60 N ATOM 1017 CA VAL A 65 -4.631 3.847 -0.562 1.00 1.64 C ATOM 1018 C VAL A 65 -6.020 3.646 0.047 1.00 1.67 C ATOM 1019 O VAL A 65 -6.811 4.567 0.123 1.00 2.15 O ATOM 1020 CB VAL A 65 -3.577 3.777 0.561 1.00 1.71 C ATOM 1021 CG1 VAL A 65 -3.207 2.309 0.820 1.00 1.94 C ATOM 1022 CG2 VAL A 65 -2.308 4.547 0.169 1.00 1.98 C ATOM 0 H VAL A 65 -4.384 5.970 -0.654 1.00 1.60 H new ATOM 0 HA VAL A 65 -4.413 3.067 -1.292 1.00 1.64 H new ATOM 0 HB VAL A 65 -4.000 4.227 1.459 1.00 1.71 H new ATOM 0 HG11 VAL A 65 -2.462 2.256 1.614 1.00 1.94 H new ATOM 0 HG12 VAL A 65 -4.097 1.757 1.121 1.00 1.94 H new ATOM 0 HG13 VAL A 65 -2.799 1.871 -0.091 1.00 1.94 H new ATOM 0 HG21 VAL A 65 -1.579 4.483 0.977 1.00 1.98 H new ATOM 0 HG22 VAL A 65 -1.884 4.113 -0.737 1.00 1.98 H new ATOM 0 HG23 VAL A 65 -2.558 5.592 -0.012 1.00 1.98 H new ATOM 1032 N GLY A 66 -6.319 2.448 0.483 1.00 2.06 N ATOM 1033 CA GLY A 66 -7.654 2.180 1.091 1.00 2.25 C ATOM 1034 C GLY A 66 -8.444 1.225 0.196 1.00 2.17 C ATOM 1035 O GLY A 66 -8.165 1.085 -0.978 1.00 3.55 O ATOM 0 H GLY A 66 -5.693 1.643 0.443 1.00 2.06 H new ATOM 0 HA2 GLY A 66 -7.532 1.747 2.084 1.00 2.25 H new ATOM 0 HA3 GLY A 66 -8.202 3.114 1.216 1.00 2.25 H new ATOM 1039 N THR A 67 -9.437 0.571 0.748 1.00 1.74 N ATOM 1040 CA THR A 67 -10.265 -0.378 -0.059 1.00 2.29 C ATOM 1041 C THR A 67 -9.382 -1.504 -0.604 1.00 2.40 C ATOM 1042 O THR A 67 -8.902 -1.431 -1.717 1.00 3.73 O ATOM 1043 CB THR A 67 -10.916 0.372 -1.225 1.00 2.91 C ATOM 1044 OG1 THR A 67 -11.378 1.637 -0.772 1.00 2.70 O ATOM 1045 CG2 THR A 67 -12.094 -0.440 -1.764 1.00 4.15 C ATOM 0 H THR A 67 -9.710 0.654 1.727 1.00 1.74 H new ATOM 0 HA THR A 67 -11.041 -0.806 0.576 1.00 2.29 H new ATOM 0 HB THR A 67 -10.184 0.515 -2.020 1.00 2.91 H new ATOM 0 HG1 THR A 67 -11.793 2.119 -1.517 1.00 2.70 H new ATOM 0 HG21 THR A 67 -12.556 0.095 -2.594 1.00 4.15 H new ATOM 0 HG22 THR A 67 -11.739 -1.410 -2.111 1.00 4.15 H new ATOM 0 HG23 THR A 67 -12.829 -0.585 -0.972 1.00 4.15 H new ATOM 1053 N LYS A 68 -9.187 -2.546 0.181 1.00 1.85 N ATOM 1054 CA LYS A 68 -8.348 -3.729 -0.236 1.00 1.94 C ATOM 1055 C LYS A 68 -6.859 -3.445 -0.002 1.00 1.59 C ATOM 1056 O LYS A 68 -6.211 -4.128 0.769 1.00 1.61 O ATOM 1057 CB LYS A 68 -8.578 -4.093 -1.711 1.00 2.21 C ATOM 1058 CG LYS A 68 -8.301 -5.584 -1.916 1.00 3.45 C ATOM 1059 CD LYS A 68 -9.592 -6.378 -1.699 1.00 3.19 C ATOM 1060 CE LYS A 68 -9.400 -7.810 -2.202 1.00 4.65 C ATOM 1061 NZ LYS A 68 -8.472 -8.538 -1.292 1.00 5.82 N ATOM 0 H LYS A 68 -9.584 -2.628 1.117 1.00 1.85 H new ATOM 0 HA LYS A 68 -8.655 -4.576 0.378 1.00 1.94 H new ATOM 0 HB2 LYS A 68 -9.603 -3.859 -1.999 1.00 2.21 H new ATOM 0 HB3 LYS A 68 -7.924 -3.499 -2.350 1.00 2.21 H new ATOM 0 HG2 LYS A 68 -7.919 -5.759 -2.922 1.00 3.45 H new ATOM 0 HG3 LYS A 68 -7.533 -5.921 -1.220 1.00 3.45 H new ATOM 0 HD2 LYS A 68 -9.854 -6.385 -0.641 1.00 3.19 H new ATOM 0 HD3 LYS A 68 -10.417 -5.903 -2.229 1.00 3.19 H new ATOM 0 HE2 LYS A 68 -10.361 -8.323 -2.245 1.00 4.65 H new ATOM 0 HE3 LYS A 68 -8.999 -7.800 -3.215 1.00 4.65 H new ATOM 0 HZ1 LYS A 68 -8.421 -9.537 -1.575 1.00 5.82 H new ATOM 0 HZ2 LYS A 68 -7.524 -8.113 -1.350 1.00 5.82 H new ATOM 0 HZ3 LYS A 68 -8.821 -8.472 -0.315 1.00 5.82 H new ATOM 1075 N ILE A 69 -6.302 -2.459 -0.666 1.00 1.39 N ATOM 1076 CA ILE A 69 -4.850 -2.151 -0.486 1.00 1.15 C ATOM 1077 C ILE A 69 -4.560 -1.808 0.978 1.00 1.05 C ATOM 1078 O ILE A 69 -3.530 -2.170 1.510 1.00 1.01 O ATOM 1079 CB ILE A 69 -4.454 -0.958 -1.364 1.00 0.87 C ATOM 1080 CG1 ILE A 69 -4.952 -1.179 -2.804 1.00 1.01 C ATOM 1081 CG2 ILE A 69 -2.925 -0.804 -1.360 1.00 1.06 C ATOM 1082 CD1 ILE A 69 -6.187 -0.312 -3.075 1.00 2.11 C ATOM 0 H ILE A 69 -6.793 -1.855 -1.325 1.00 1.39 H new ATOM 0 HA ILE A 69 -4.273 -3.029 -0.776 1.00 1.15 H new ATOM 0 HB ILE A 69 -4.910 -0.051 -0.967 1.00 0.87 H new ATOM 0 HG12 ILE A 69 -4.162 -0.931 -3.512 1.00 1.01 H new ATOM 0 HG13 ILE A 69 -5.196 -2.230 -2.955 1.00 1.01 H new ATOM 0 HG21 ILE A 69 -2.643 0.044 -1.984 1.00 1.06 H new ATOM 0 HG22 ILE A 69 -2.579 -0.635 -0.340 1.00 1.06 H new ATOM 0 HG23 ILE A 69 -2.467 -1.712 -1.753 1.00 1.06 H new ATOM 0 HD11 ILE A 69 -6.530 -0.477 -4.096 1.00 2.11 H new ATOM 0 HD12 ILE A 69 -6.980 -0.581 -2.378 1.00 2.11 H new ATOM 0 HD13 ILE A 69 -5.930 0.739 -2.944 1.00 2.11 H new ATOM 1094 N ALA A 70 -5.455 -1.103 1.626 1.00 1.07 N ATOM 1095 CA ALA A 70 -5.230 -0.721 3.056 1.00 1.08 C ATOM 1096 C ALA A 70 -5.046 -1.976 3.914 1.00 1.21 C ATOM 1097 O ALA A 70 -4.346 -1.957 4.909 1.00 1.18 O ATOM 1098 CB ALA A 70 -6.434 0.073 3.566 1.00 1.21 C ATOM 0 H ALA A 70 -6.334 -0.775 1.226 1.00 1.07 H new ATOM 0 HA ALA A 70 -4.330 -0.109 3.124 1.00 1.08 H new ATOM 0 HB1 ALA A 70 -6.271 0.352 4.607 1.00 1.21 H new ATOM 0 HB2 ALA A 70 -6.557 0.973 2.964 1.00 1.21 H new ATOM 0 HB3 ALA A 70 -7.332 -0.540 3.490 1.00 1.21 H new ATOM 1104 N GLU A 71 -5.668 -3.064 3.536 1.00 1.40 N ATOM 1105 CA GLU A 71 -5.534 -4.326 4.325 1.00 1.57 C ATOM 1106 C GLU A 71 -4.065 -4.752 4.367 1.00 1.33 C ATOM 1107 O GLU A 71 -3.582 -5.247 5.368 1.00 1.31 O ATOM 1108 CB GLU A 71 -6.367 -5.428 3.666 1.00 1.93 C ATOM 1109 CG GLU A 71 -6.855 -6.406 4.736 1.00 2.43 C ATOM 1110 CD GLU A 71 -7.383 -7.675 4.065 1.00 3.71 C ATOM 1111 OE1 GLU A 71 -6.581 -8.400 3.500 1.00 5.18 O ATOM 1112 OE2 GLU A 71 -8.580 -7.901 4.128 1.00 3.81 O ATOM 0 H GLU A 71 -6.265 -3.133 2.712 1.00 1.40 H new ATOM 0 HA GLU A 71 -5.890 -4.158 5.341 1.00 1.57 H new ATOM 0 HB2 GLU A 71 -7.217 -4.992 3.142 1.00 1.93 H new ATOM 0 HB3 GLU A 71 -5.770 -5.955 2.922 1.00 1.93 H new ATOM 0 HG2 GLU A 71 -6.040 -6.654 5.416 1.00 2.43 H new ATOM 0 HG3 GLU A 71 -7.641 -5.945 5.334 1.00 2.43 H new ATOM 1119 N LYS A 72 -3.353 -4.560 3.286 1.00 1.24 N ATOM 1120 CA LYS A 72 -1.912 -4.946 3.250 1.00 1.15 C ATOM 1121 C LYS A 72 -1.084 -3.914 4.022 1.00 0.88 C ATOM 1122 O LYS A 72 -0.037 -4.226 4.558 1.00 0.96 O ATOM 1123 CB LYS A 72 -1.435 -5.000 1.798 1.00 1.30 C ATOM 1124 CG LYS A 72 -1.565 -6.431 1.272 1.00 1.59 C ATOM 1125 CD LYS A 72 -2.997 -6.670 0.789 1.00 1.41 C ATOM 1126 CE LYS A 72 -3.327 -8.161 0.886 1.00 1.98 C ATOM 1127 NZ LYS A 72 -2.593 -8.901 -0.180 1.00 2.41 N ATOM 0 H LYS A 72 -3.711 -4.150 2.423 1.00 1.24 H new ATOM 0 HA LYS A 72 -1.788 -5.926 3.710 1.00 1.15 H new ATOM 0 HB2 LYS A 72 -2.026 -4.320 1.184 1.00 1.30 H new ATOM 0 HB3 LYS A 72 -0.398 -4.669 1.732 1.00 1.30 H new ATOM 0 HG2 LYS A 72 -0.862 -6.594 0.455 1.00 1.59 H new ATOM 0 HG3 LYS A 72 -1.311 -7.143 2.058 1.00 1.59 H new ATOM 0 HD2 LYS A 72 -3.697 -6.092 1.393 1.00 1.41 H new ATOM 0 HD3 LYS A 72 -3.106 -6.329 -0.240 1.00 1.41 H new ATOM 0 HE2 LYS A 72 -3.048 -8.543 1.868 1.00 1.98 H new ATOM 0 HE3 LYS A 72 -4.401 -8.315 0.778 1.00 1.98 H new ATOM 0 HZ1 LYS A 72 -2.842 -9.910 -0.137 1.00 2.41 H new ATOM 0 HZ2 LYS A 72 -2.855 -8.519 -1.111 1.00 2.41 H new ATOM 0 HZ3 LYS A 72 -1.569 -8.791 -0.036 1.00 2.41 H new ATOM 1141 N ILE A 73 -1.547 -2.689 4.088 1.00 0.69 N ATOM 1142 CA ILE A 73 -0.788 -1.636 4.830 1.00 0.56 C ATOM 1143 C ILE A 73 -0.723 -2.019 6.311 1.00 0.57 C ATOM 1144 O ILE A 73 0.345 -2.160 6.885 1.00 0.70 O ATOM 1145 CB ILE A 73 -1.489 -0.277 4.678 1.00 0.65 C ATOM 1146 CG1 ILE A 73 -1.775 0.021 3.195 1.00 0.84 C ATOM 1147 CG2 ILE A 73 -0.591 0.823 5.244 1.00 0.76 C ATOM 1148 CD1 ILE A 73 -0.477 -0.019 2.380 1.00 0.93 C ATOM 0 H ILE A 73 -2.418 -2.374 3.660 1.00 0.69 H new ATOM 0 HA ILE A 73 0.220 -1.559 4.423 1.00 0.56 H new ATOM 0 HB ILE A 73 -2.433 -0.309 5.222 1.00 0.65 H new ATOM 0 HG12 ILE A 73 -2.482 -0.709 2.801 1.00 0.84 H new ATOM 0 HG13 ILE A 73 -2.242 1.001 3.098 1.00 0.84 H new ATOM 0 HG21 ILE A 73 -1.086 1.788 5.137 1.00 0.76 H new ATOM 0 HG22 ILE A 73 -0.399 0.629 6.299 1.00 0.76 H new ATOM 0 HG23 ILE A 73 0.353 0.838 4.700 1.00 0.76 H new ATOM 0 HD11 ILE A 73 -0.697 0.194 1.334 1.00 0.93 H new ATOM 0 HD12 ILE A 73 0.217 0.729 2.764 1.00 0.93 H new ATOM 0 HD13 ILE A 73 -0.026 -1.008 2.462 1.00 0.93 H new ATOM 1160 N ASP A 74 -1.863 -2.203 6.929 1.00 0.59 N ATOM 1161 CA ASP A 74 -1.885 -2.595 8.368 1.00 0.67 C ATOM 1162 C ASP A 74 -1.214 -3.961 8.529 1.00 0.71 C ATOM 1163 O ASP A 74 -0.652 -4.266 9.564 1.00 0.81 O ATOM 1164 CB ASP A 74 -3.333 -2.678 8.854 1.00 0.76 C ATOM 1165 CG ASP A 74 -3.385 -2.392 10.356 1.00 1.46 C ATOM 1166 OD1 ASP A 74 -2.982 -3.257 11.117 1.00 2.80 O ATOM 1167 OD2 ASP A 74 -3.826 -1.315 10.720 1.00 2.07 O ATOM 0 H ASP A 74 -2.781 -2.098 6.496 1.00 0.59 H new ATOM 0 HA ASP A 74 -1.348 -1.851 8.957 1.00 0.67 H new ATOM 0 HB2 ASP A 74 -3.950 -1.960 8.315 1.00 0.76 H new ATOM 0 HB3 ASP A 74 -3.741 -3.667 8.647 1.00 0.76 H new ATOM 1172 N GLU A 75 -1.264 -4.782 7.507 1.00 0.73 N ATOM 1173 CA GLU A 75 -0.626 -6.129 7.587 1.00 0.86 C ATOM 1174 C GLU A 75 0.881 -5.962 7.791 1.00 0.92 C ATOM 1175 O GLU A 75 1.504 -6.715 8.514 1.00 1.04 O ATOM 1176 CB GLU A 75 -0.886 -6.892 6.287 1.00 0.94 C ATOM 1177 CG GLU A 75 -0.673 -8.389 6.521 1.00 1.47 C ATOM 1178 CD GLU A 75 -1.465 -9.186 5.483 1.00 2.09 C ATOM 1179 OE1 GLU A 75 -2.585 -8.798 5.195 1.00 2.62 O ATOM 1180 OE2 GLU A 75 -0.938 -10.173 4.996 1.00 3.27 O ATOM 0 H GLU A 75 -1.721 -4.574 6.619 1.00 0.73 H new ATOM 0 HA GLU A 75 -1.047 -6.686 8.424 1.00 0.86 H new ATOM 0 HB2 GLU A 75 -1.904 -6.708 5.943 1.00 0.94 H new ATOM 0 HB3 GLU A 75 -0.216 -6.537 5.504 1.00 0.94 H new ATOM 0 HG2 GLU A 75 0.387 -8.632 6.450 1.00 1.47 H new ATOM 0 HG3 GLU A 75 -0.995 -8.660 7.526 1.00 1.47 H new ATOM 1187 N PHE A 76 1.465 -4.970 7.166 1.00 0.88 N ATOM 1188 CA PHE A 76 2.931 -4.736 7.325 1.00 1.00 C ATOM 1189 C PHE A 76 3.234 -4.418 8.780 1.00 0.96 C ATOM 1190 O PHE A 76 4.141 -4.967 9.375 1.00 1.12 O ATOM 1191 CB PHE A 76 3.373 -3.548 6.456 1.00 1.17 C ATOM 1192 CG PHE A 76 2.834 -3.666 5.040 1.00 1.07 C ATOM 1193 CD1 PHE A 76 2.661 -4.921 4.429 1.00 1.94 C ATOM 1194 CD2 PHE A 76 2.513 -2.501 4.332 1.00 2.28 C ATOM 1195 CE1 PHE A 76 2.169 -5.002 3.121 1.00 2.18 C ATOM 1196 CE2 PHE A 76 2.020 -2.584 3.025 1.00 2.46 C ATOM 1197 CZ PHE A 76 1.848 -3.834 2.419 1.00 1.74 C ATOM 0 H PHE A 76 0.987 -4.311 6.551 1.00 0.88 H new ATOM 0 HA PHE A 76 3.468 -5.632 7.015 1.00 1.00 H new ATOM 0 HB2 PHE A 76 3.023 -2.618 6.904 1.00 1.17 H new ATOM 0 HB3 PHE A 76 4.462 -3.500 6.430 1.00 1.17 H new ATOM 0 HD1 PHE A 76 2.908 -5.823 4.969 1.00 1.94 H new ATOM 0 HD2 PHE A 76 2.646 -1.535 4.796 1.00 2.28 H new ATOM 0 HE1 PHE A 76 2.037 -5.966 2.653 1.00 2.18 H new ATOM 0 HE2 PHE A 76 1.772 -1.683 2.484 1.00 2.46 H new ATOM 0 HZ PHE A 76 1.468 -3.897 1.410 1.00 1.74 H new ATOM 1207 N LEU A 77 2.492 -3.511 9.339 1.00 0.91 N ATOM 1208 CA LEU A 77 2.734 -3.108 10.751 1.00 1.13 C ATOM 1209 C LEU A 77 1.873 -3.940 11.715 1.00 1.25 C ATOM 1210 O LEU A 77 1.818 -3.657 12.897 1.00 1.64 O ATOM 1211 CB LEU A 77 2.409 -1.620 10.890 1.00 1.27 C ATOM 1212 CG LEU A 77 3.155 -0.835 9.796 1.00 1.14 C ATOM 1213 CD1 LEU A 77 2.251 0.257 9.236 1.00 1.76 C ATOM 1214 CD2 LEU A 77 4.419 -0.215 10.381 1.00 2.25 C ATOM 0 H LEU A 77 1.722 -3.026 8.878 1.00 0.91 H new ATOM 0 HA LEU A 77 3.778 -3.288 11.009 1.00 1.13 H new ATOM 0 HB2 LEU A 77 1.334 -1.460 10.800 1.00 1.27 H new ATOM 0 HB3 LEU A 77 2.703 -1.262 11.876 1.00 1.27 H new ATOM 0 HG LEU A 77 3.431 -1.515 8.990 1.00 1.14 H new ATOM 0 HD11 LEU A 77 2.784 0.809 8.462 1.00 1.76 H new ATOM 0 HD12 LEU A 77 1.356 -0.195 8.808 1.00 1.76 H new ATOM 0 HD13 LEU A 77 1.965 0.939 10.037 1.00 1.76 H new ATOM 0 HD21 LEU A 77 4.945 0.340 9.604 1.00 2.25 H new ATOM 0 HD22 LEU A 77 4.150 0.462 11.192 1.00 2.25 H new ATOM 0 HD23 LEU A 77 5.066 -1.003 10.765 1.00 2.25 H new ATOM 1226 N ALA A 78 1.207 -4.963 11.230 1.00 1.14 N ATOM 1227 CA ALA A 78 0.365 -5.805 12.130 1.00 1.34 C ATOM 1228 C ALA A 78 1.188 -6.974 12.696 1.00 1.87 C ATOM 1229 O ALA A 78 0.645 -7.863 13.326 1.00 2.81 O ATOM 1230 CB ALA A 78 -0.824 -6.357 11.341 1.00 1.28 C ATOM 0 H ALA A 78 1.212 -5.248 10.251 1.00 1.14 H new ATOM 0 HA ALA A 78 0.010 -5.191 12.958 1.00 1.34 H new ATOM 0 HB1 ALA A 78 -1.441 -6.973 11.996 1.00 1.28 H new ATOM 0 HB2 ALA A 78 -1.419 -5.530 10.954 1.00 1.28 H new ATOM 0 HB3 ALA A 78 -0.460 -6.962 10.511 1.00 1.28 H new