USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=10 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 -16:sc= -4.18! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.15) 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=-0.0026) USER MOD Single : A 34 HIS : no HD1:sc= -2.48 K(o=-2.5,f=-3.7!) 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) USER MOD Single : A 39 TYR OH : rot 180: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+ -151:sc= 0 (180deg=-0.0298) USER MOD Single : A 49 TYR OH : rot 130:sc= -0.996 USER MOD Single : A 51 HIS : no HD1:sc= -4.92 K(o=-4.9,f=-1.9) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.0273) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0023) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.181 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 9.395 0.386 8.712 1.00 1.66 N ATOM 203 CA GLY A 13 9.075 0.741 7.297 1.00 1.48 C ATOM 204 C GLY A 13 8.863 -0.535 6.482 1.00 1.36 C ATOM 205 O GLY A 13 8.536 -1.577 7.018 1.00 1.96 O ATOM 0 HA2 GLY A 13 8.179 1.360 7.261 1.00 1.48 H new ATOM 0 HA3 GLY A 13 9.886 1.329 6.867 1.00 1.48 H new ATOM 209 N GLY A 14 9.041 -0.456 5.188 1.00 1.50 N ATOM 210 CA GLY A 14 8.844 -1.656 4.324 1.00 1.43 C ATOM 211 C GLY A 14 7.407 -1.659 3.808 1.00 1.23 C ATOM 212 O GLY A 14 6.797 -2.697 3.642 1.00 1.30 O ATOM 0 H GLY A 14 9.315 0.392 4.692 1.00 1.50 H new ATOM 0 HA2 GLY A 14 9.545 -1.639 3.489 1.00 1.43 H new ATOM 0 HA3 GLY A 14 9.044 -2.566 4.890 1.00 1.43 H new ATOM 216 N ILE A 15 6.865 -0.494 3.565 1.00 1.10 N ATOM 217 CA ILE A 15 5.464 -0.400 3.070 1.00 0.97 C ATOM 218 C ILE A 15 5.438 -0.447 1.552 1.00 0.76 C ATOM 219 O ILE A 15 4.861 -1.334 0.955 1.00 0.82 O ATOM 220 CB ILE A 15 4.857 0.935 3.498 1.00 0.89 C ATOM 221 CG1 ILE A 15 4.999 1.104 5.011 1.00 1.09 C ATOM 222 CG2 ILE A 15 3.375 0.966 3.111 1.00 0.89 C ATOM 223 CD1 ILE A 15 4.308 2.399 5.432 1.00 1.10 C ATOM 0 H ILE A 15 7.338 0.401 3.690 1.00 1.10 H new ATOM 0 HA ILE A 15 4.900 -1.236 3.484 1.00 0.97 H new ATOM 0 HB ILE A 15 5.380 1.750 2.997 1.00 0.89 H new ATOM 0 HG12 ILE A 15 4.554 0.254 5.528 1.00 1.09 H new ATOM 0 HG13 ILE A 15 6.052 1.131 5.290 1.00 1.09 H new ATOM 0 HG21 ILE A 15 2.939 1.918 3.415 1.00 0.89 H new ATOM 0 HG22 ILE A 15 3.278 0.851 2.031 1.00 0.89 H new ATOM 0 HG23 ILE A 15 2.851 0.151 3.611 1.00 0.89 H new ATOM 0 HD11 ILE A 15 4.404 2.529 6.510 1.00 1.10 H new ATOM 0 HD12 ILE A 15 4.774 3.242 4.922 1.00 1.10 H new ATOM 0 HD13 ILE A 15 3.252 2.352 5.165 1.00 1.10 H new ATOM 235 N THR A 16 6.030 0.535 0.933 1.00 0.62 N ATOM 236 CA THR A 16 6.016 0.604 -0.546 1.00 0.54 C ATOM 237 C THR A 16 6.701 -0.624 -1.162 1.00 0.56 C ATOM 238 O THR A 16 6.552 -0.886 -2.339 1.00 0.55 O ATOM 239 CB THR A 16 6.720 1.882 -1.009 1.00 0.58 C ATOM 240 OG1 THR A 16 6.898 1.842 -2.417 1.00 0.69 O ATOM 241 CG2 THR A 16 8.077 2.005 -0.325 1.00 0.70 C ATOM 0 H THR A 16 6.526 1.297 1.396 1.00 0.62 H new ATOM 0 HA THR A 16 4.979 0.617 -0.880 1.00 0.54 H new ATOM 0 HB THR A 16 6.108 2.744 -0.744 1.00 0.58 H new ATOM 0 HG1 THR A 16 6.779 0.923 -2.736 1.00 0.69 H new ATOM 0 HG21 THR A 16 8.572 2.917 -0.660 1.00 0.70 H new ATOM 0 HG22 THR A 16 7.938 2.043 0.755 1.00 0.70 H new ATOM 0 HG23 THR A 16 8.693 1.143 -0.581 1.00 0.70 H new ATOM 249 N ASP A 17 7.450 -1.377 -0.390 1.00 0.65 N ATOM 250 CA ASP A 17 8.130 -2.583 -0.952 1.00 0.72 C ATOM 251 C ASP A 17 7.101 -3.703 -1.150 1.00 0.67 C ATOM 252 O ASP A 17 7.023 -4.306 -2.204 1.00 0.72 O ATOM 253 CB ASP A 17 9.217 -3.054 0.016 1.00 0.87 C ATOM 254 CG ASP A 17 10.548 -2.398 -0.355 1.00 1.40 C ATOM 255 OD1 ASP A 17 10.719 -1.231 -0.041 1.00 2.33 O ATOM 256 OD2 ASP A 17 11.375 -3.074 -0.945 1.00 2.38 O ATOM 0 H ASP A 17 7.618 -1.207 0.602 1.00 0.65 H new ATOM 0 HA ASP A 17 8.583 -2.331 -1.911 1.00 0.72 H new ATOM 0 HB2 ASP A 17 8.945 -2.796 1.039 1.00 0.87 H new ATOM 0 HB3 ASP A 17 9.310 -4.139 -0.025 1.00 0.87 H new ATOM 261 N MET A 18 6.315 -3.983 -0.140 1.00 0.67 N ATOM 262 CA MET A 18 5.289 -5.065 -0.256 1.00 0.68 C ATOM 263 C MET A 18 4.119 -4.593 -1.128 1.00 0.59 C ATOM 264 O MET A 18 3.417 -5.395 -1.723 1.00 0.67 O ATOM 265 CB MET A 18 4.770 -5.423 1.138 1.00 0.76 C ATOM 266 CG MET A 18 5.620 -6.549 1.727 1.00 1.25 C ATOM 267 SD MET A 18 7.129 -5.855 2.446 1.00 2.76 S ATOM 268 CE MET A 18 7.510 -7.234 3.553 1.00 2.81 C ATOM 0 H MET A 18 6.340 -3.508 0.762 1.00 0.67 H new ATOM 0 HA MET A 18 5.746 -5.940 -0.717 1.00 0.68 H new ATOM 0 HB2 MET A 18 4.807 -4.548 1.787 1.00 0.76 H new ATOM 0 HB3 MET A 18 3.727 -5.733 1.080 1.00 0.76 H new ATOM 0 HG2 MET A 18 5.055 -7.085 2.489 1.00 1.25 H new ATOM 0 HG3 MET A 18 5.873 -7.272 0.951 1.00 1.25 H new ATOM 0 HE1 MET A 18 8.423 -7.014 4.107 1.00 2.81 H new ATOM 0 HE2 MET A 18 6.686 -7.377 4.253 1.00 2.81 H new ATOM 0 HE3 MET A 18 7.651 -8.142 2.967 1.00 2.81 H new ATOM 278 N LEU A 19 3.917 -3.300 -1.229 1.00 0.49 N ATOM 279 CA LEU A 19 2.809 -2.782 -2.077 1.00 0.46 C ATOM 280 C LEU A 19 3.244 -2.956 -3.526 1.00 0.45 C ATOM 281 O LEU A 19 2.491 -3.385 -4.383 1.00 0.48 O ATOM 282 CB LEU A 19 2.570 -1.298 -1.766 1.00 0.48 C ATOM 283 CG LEU A 19 1.072 -1.054 -1.559 1.00 0.60 C ATOM 284 CD1 LEU A 19 0.861 0.293 -0.866 1.00 1.69 C ATOM 285 CD2 LEU A 19 0.363 -1.048 -2.917 1.00 1.74 C ATOM 0 H LEU A 19 4.474 -2.586 -0.759 1.00 0.49 H new ATOM 0 HA LEU A 19 1.879 -3.318 -1.887 1.00 0.46 H new ATOM 0 HB2 LEU A 19 3.123 -1.009 -0.872 1.00 0.48 H new ATOM 0 HB3 LEU A 19 2.940 -0.680 -2.584 1.00 0.48 H new ATOM 0 HG LEU A 19 0.659 -1.848 -0.937 1.00 0.60 H new ATOM 0 HD11 LEU A 19 -0.206 0.464 -0.720 1.00 1.69 H new ATOM 0 HD12 LEU A 19 1.363 0.287 0.101 1.00 1.69 H new ATOM 0 HD13 LEU A 19 1.275 1.089 -1.485 1.00 1.69 H new ATOM 0 HD21 LEU A 19 -0.703 -0.874 -2.770 1.00 1.74 H new ATOM 0 HD22 LEU A 19 0.777 -0.255 -3.540 1.00 1.74 H new ATOM 0 HD23 LEU A 19 0.510 -2.010 -3.408 1.00 1.74 H new ATOM 297 N VAL A 20 4.485 -2.655 -3.779 1.00 0.45 N ATOM 298 CA VAL A 20 5.049 -2.814 -5.138 1.00 0.48 C ATOM 299 C VAL A 20 5.262 -4.315 -5.422 1.00 0.50 C ATOM 300 O VAL A 20 5.520 -4.698 -6.545 1.00 0.58 O ATOM 301 CB VAL A 20 6.382 -2.058 -5.201 1.00 0.52 C ATOM 302 CG1 VAL A 20 7.054 -2.283 -6.552 1.00 0.63 C ATOM 303 CG2 VAL A 20 6.120 -0.561 -5.016 1.00 0.54 C ATOM 0 H VAL A 20 5.142 -2.299 -3.085 1.00 0.45 H new ATOM 0 HA VAL A 20 4.370 -2.410 -5.889 1.00 0.48 H new ATOM 0 HB VAL A 20 7.037 -2.426 -4.411 1.00 0.52 H new ATOM 0 HG11 VAL A 20 7.999 -1.741 -6.583 1.00 0.63 H new ATOM 0 HG12 VAL A 20 7.242 -3.348 -6.692 1.00 0.63 H new ATOM 0 HG13 VAL A 20 6.402 -1.922 -7.347 1.00 0.63 H new ATOM 0 HG21 VAL A 20 7.064 -0.018 -5.060 1.00 0.54 H new ATOM 0 HG22 VAL A 20 5.461 -0.206 -5.808 1.00 0.54 H new ATOM 0 HG23 VAL A 20 5.648 -0.391 -4.048 1.00 0.54 H new ATOM 313 N GLU A 21 5.153 -5.163 -4.418 1.00 0.57 N ATOM 314 CA GLU A 21 5.337 -6.625 -4.644 1.00 0.64 C ATOM 315 C GLU A 21 4.107 -7.162 -5.376 1.00 0.67 C ATOM 316 O GLU A 21 4.218 -7.846 -6.382 1.00 0.70 O ATOM 317 CB GLU A 21 5.486 -7.338 -3.298 1.00 0.81 C ATOM 318 CG GLU A 21 6.201 -8.674 -3.504 1.00 1.40 C ATOM 319 CD GLU A 21 5.758 -9.664 -2.425 1.00 2.35 C ATOM 320 OE1 GLU A 21 6.333 -9.635 -1.350 1.00 2.88 O ATOM 321 OE2 GLU A 21 4.849 -10.433 -2.691 1.00 3.56 O ATOM 0 H GLU A 21 4.944 -4.898 -3.455 1.00 0.57 H new ATOM 0 HA GLU A 21 6.233 -6.801 -5.240 1.00 0.64 H new ATOM 0 HB2 GLU A 21 6.051 -6.714 -2.605 1.00 0.81 H new ATOM 0 HB3 GLU A 21 4.505 -7.503 -2.852 1.00 0.81 H new ATOM 0 HG2 GLU A 21 5.973 -9.072 -4.493 1.00 1.40 H new ATOM 0 HG3 GLU A 21 7.281 -8.531 -3.460 1.00 1.40 H new ATOM 328 N LEU A 22 2.926 -6.845 -4.889 1.00 0.78 N ATOM 329 CA LEU A 22 1.690 -7.328 -5.576 1.00 0.94 C ATOM 330 C LEU A 22 1.653 -6.740 -6.984 1.00 0.85 C ATOM 331 O LEU A 22 1.244 -7.389 -7.923 1.00 1.01 O ATOM 332 CB LEU A 22 0.441 -6.892 -4.811 1.00 1.19 C ATOM 333 CG LEU A 22 -0.725 -7.808 -5.200 1.00 1.42 C ATOM 334 CD1 LEU A 22 -1.869 -7.631 -4.206 1.00 1.62 C ATOM 335 CD2 LEU A 22 -1.218 -7.449 -6.606 1.00 2.34 C ATOM 0 H LEU A 22 2.770 -6.279 -4.055 1.00 0.78 H new ATOM 0 HA LEU A 22 1.706 -8.417 -5.617 1.00 0.94 H new ATOM 0 HB2 LEU A 22 0.619 -6.945 -3.737 1.00 1.19 H new ATOM 0 HB3 LEU A 22 0.199 -5.855 -5.044 1.00 1.19 H new ATOM 0 HG LEU A 22 -0.385 -8.844 -5.187 1.00 1.42 H new ATOM 0 HD11 LEU A 22 -2.697 -8.283 -4.484 1.00 1.62 H new ATOM 0 HD12 LEU A 22 -1.524 -7.889 -3.205 1.00 1.62 H new ATOM 0 HD13 LEU A 22 -2.204 -6.594 -4.218 1.00 1.62 H new ATOM 0 HD21 LEU A 22 -2.047 -8.102 -6.879 1.00 2.34 H new ATOM 0 HD22 LEU A 22 -1.554 -6.412 -6.620 1.00 2.34 H new ATOM 0 HD23 LEU A 22 -0.405 -7.577 -7.320 1.00 2.34 H new ATOM 347 N ALA A 23 2.100 -5.519 -7.138 1.00 0.73 N ATOM 348 CA ALA A 23 2.119 -4.904 -8.496 1.00 0.82 C ATOM 349 C ALA A 23 3.216 -5.586 -9.325 1.00 0.84 C ATOM 350 O ALA A 23 3.146 -5.641 -10.537 1.00 1.03 O ATOM 351 CB ALA A 23 2.414 -3.407 -8.380 1.00 0.87 C ATOM 0 H ALA A 23 2.450 -4.926 -6.386 1.00 0.73 H new ATOM 0 HA ALA A 23 1.151 -5.035 -8.979 1.00 0.82 H new ATOM 0 HB1 ALA A 23 2.427 -2.961 -9.374 1.00 0.87 H new ATOM 0 HB2 ALA A 23 1.641 -2.929 -7.778 1.00 0.87 H new ATOM 0 HB3 ALA A 23 3.384 -3.263 -7.905 1.00 0.87 H new ATOM 357 N ASN A 24 4.221 -6.119 -8.670 1.00 0.73 N ATOM 358 CA ASN A 24 5.321 -6.814 -9.395 1.00 0.82 C ATOM 359 C ASN A 24 4.943 -8.283 -9.652 1.00 0.84 C ATOM 360 O ASN A 24 5.718 -9.027 -10.219 1.00 0.96 O ATOM 361 CB ASN A 24 6.596 -6.760 -8.551 1.00 0.91 C ATOM 362 CG ASN A 24 7.806 -7.074 -9.434 1.00 1.39 C ATOM 363 OD1 ASN A 24 8.336 -6.200 -10.091 1.00 2.04 O ATOM 364 ND2 ASN A 24 8.267 -8.294 -9.477 1.00 2.25 N ATOM 0 H ASN A 24 4.323 -6.099 -7.655 1.00 0.73 H new ATOM 0 HA ASN A 24 5.487 -6.317 -10.351 1.00 0.82 H new ATOM 0 HB2 ASN A 24 6.706 -5.773 -8.102 1.00 0.91 H new ATOM 0 HB3 ASN A 24 6.534 -7.477 -7.732 1.00 0.91 H new ATOM 0 HD21 ASN A 24 9.073 -8.514 -10.062 1.00 2.25 H new ATOM 0 HD22 ASN A 24 7.822 -9.027 -8.925 1.00 2.25 H new ATOM 371 N PHE A 25 3.757 -8.709 -9.240 1.00 0.84 N ATOM 372 CA PHE A 25 3.312 -10.132 -9.463 1.00 0.94 C ATOM 373 C PHE A 25 3.654 -10.603 -10.886 1.00 1.10 C ATOM 374 O PHE A 25 3.915 -11.768 -11.107 1.00 1.28 O ATOM 375 CB PHE A 25 1.793 -10.229 -9.232 1.00 0.91 C ATOM 376 CG PHE A 25 1.510 -11.059 -8.003 1.00 1.05 C ATOM 377 CD1 PHE A 25 1.870 -12.410 -7.982 1.00 2.41 C ATOM 378 CD2 PHE A 25 0.886 -10.483 -6.893 1.00 1.87 C ATOM 379 CE1 PHE A 25 1.605 -13.187 -6.852 1.00 2.63 C ATOM 380 CE2 PHE A 25 0.622 -11.259 -5.760 1.00 1.95 C ATOM 381 CZ PHE A 25 0.980 -12.612 -5.738 1.00 1.57 C ATOM 0 H PHE A 25 3.076 -8.124 -8.756 1.00 0.84 H new ATOM 0 HA PHE A 25 3.838 -10.777 -8.759 1.00 0.94 H new ATOM 0 HB2 PHE A 25 1.371 -9.231 -9.112 1.00 0.91 H new ATOM 0 HB3 PHE A 25 1.312 -10.677 -10.102 1.00 0.91 H new ATOM 0 HD1 PHE A 25 2.353 -12.853 -8.840 1.00 2.41 H new ATOM 0 HD2 PHE A 25 0.608 -9.440 -6.910 1.00 1.87 H new ATOM 0 HE1 PHE A 25 1.882 -14.231 -6.837 1.00 2.63 H new ATOM 0 HE2 PHE A 25 0.141 -10.814 -4.901 1.00 1.95 H new ATOM 0 HZ PHE A 25 0.775 -13.212 -4.864 1.00 1.57 H new ATOM 391 N GLU A 26 3.678 -9.686 -11.833 1.00 1.22 N ATOM 392 CA GLU A 26 4.032 -10.014 -13.266 1.00 1.48 C ATOM 393 C GLU A 26 2.817 -10.553 -14.032 1.00 1.79 C ATOM 394 O GLU A 26 2.439 -10.004 -15.051 1.00 2.85 O ATOM 395 CB GLU A 26 5.181 -11.034 -13.344 1.00 1.62 C ATOM 396 CG GLU A 26 5.841 -10.957 -14.722 1.00 2.54 C ATOM 397 CD GLU A 26 7.249 -11.551 -14.648 1.00 3.21 C ATOM 398 OE1 GLU A 26 8.077 -10.978 -13.961 1.00 3.62 O ATOM 399 OE2 GLU A 26 7.473 -12.571 -15.280 1.00 4.10 O ATOM 0 H GLU A 26 3.463 -8.702 -11.672 1.00 1.22 H new ATOM 0 HA GLU A 26 4.358 -9.083 -13.730 1.00 1.48 H new ATOM 0 HB2 GLU A 26 5.916 -10.830 -12.565 1.00 1.62 H new ATOM 0 HB3 GLU A 26 4.801 -12.040 -13.167 1.00 1.62 H new ATOM 0 HG2 GLU A 26 5.244 -11.501 -15.454 1.00 2.54 H new ATOM 0 HG3 GLU A 26 5.889 -9.921 -15.056 1.00 2.54 H new ATOM 406 N LYS A 27 2.210 -11.622 -13.575 1.00 1.65 N ATOM 407 CA LYS A 27 1.034 -12.181 -14.313 1.00 2.19 C ATOM 408 C LYS A 27 -0.166 -12.330 -13.373 1.00 1.82 C ATOM 409 O LYS A 27 -1.300 -12.132 -13.772 1.00 1.80 O ATOM 410 CB LYS A 27 1.398 -13.546 -14.914 1.00 3.21 C ATOM 411 CG LYS A 27 1.806 -14.525 -13.807 1.00 2.22 C ATOM 412 CD LYS A 27 0.592 -15.356 -13.385 1.00 3.11 C ATOM 413 CE LYS A 27 0.586 -16.679 -14.155 1.00 3.62 C ATOM 414 NZ LYS A 27 -0.816 -17.166 -14.292 1.00 5.07 N ATOM 0 H LYS A 27 2.475 -12.128 -12.730 1.00 1.65 H new ATOM 0 HA LYS A 27 0.766 -11.494 -15.115 1.00 2.19 H new ATOM 0 HB2 LYS A 27 0.548 -13.946 -15.467 1.00 3.21 H new ATOM 0 HB3 LYS A 27 2.215 -13.431 -15.626 1.00 3.21 H new ATOM 0 HG2 LYS A 27 2.602 -15.180 -14.162 1.00 2.22 H new ATOM 0 HG3 LYS A 27 2.201 -13.978 -12.951 1.00 2.22 H new ATOM 0 HD2 LYS A 27 0.624 -15.547 -12.312 1.00 3.11 H new ATOM 0 HD3 LYS A 27 -0.327 -14.804 -13.583 1.00 3.11 H new ATOM 0 HE2 LYS A 27 1.033 -16.541 -15.140 1.00 3.62 H new ATOM 0 HE3 LYS A 27 1.190 -17.420 -13.632 1.00 3.62 H new ATOM 0 HZ1 LYS A 27 -0.822 -18.065 -14.815 1.00 5.07 H new ATOM 0 HZ2 LYS A 27 -1.227 -17.312 -13.348 1.00 5.07 H new ATOM 0 HZ3 LYS A 27 -1.379 -16.461 -14.809 1.00 5.07 H new ATOM 428 N ASN A 28 0.070 -12.683 -12.137 1.00 1.84 N ATOM 429 CA ASN A 28 -1.056 -12.853 -11.174 1.00 1.84 C ATOM 430 C ASN A 28 -1.822 -11.535 -11.022 1.00 1.57 C ATOM 431 O ASN A 28 -2.985 -11.531 -10.663 1.00 1.79 O ATOM 432 CB ASN A 28 -0.499 -13.274 -9.813 1.00 2.30 C ATOM 433 CG ASN A 28 -1.524 -14.151 -9.091 1.00 2.69 C ATOM 434 OD1 ASN A 28 -2.431 -13.648 -8.458 1.00 3.10 O ATOM 435 ND2 ASN A 28 -1.418 -15.450 -9.160 1.00 3.35 N ATOM 0 H ASN A 28 0.998 -12.861 -11.752 1.00 1.84 H new ATOM 0 HA ASN A 28 -1.734 -13.619 -11.550 1.00 1.84 H new ATOM 0 HB2 ASN A 28 0.435 -13.820 -9.944 1.00 2.30 H new ATOM 0 HB3 ASN A 28 -0.272 -12.393 -9.213 1.00 2.30 H new ATOM 0 HD21 ASN A 28 -2.097 -16.043 -8.683 1.00 3.35 H new ATOM 0 HD22 ASN A 28 -0.657 -15.872 -9.691 1.00 3.35 H new ATOM 442 N VAL A 29 -1.182 -10.418 -11.283 1.00 1.42 N ATOM 443 CA VAL A 29 -1.883 -9.107 -11.137 1.00 1.36 C ATOM 444 C VAL A 29 -1.285 -8.069 -12.100 1.00 1.89 C ATOM 445 O VAL A 29 -2.004 -7.308 -12.718 1.00 2.48 O ATOM 446 CB VAL A 29 -1.739 -8.630 -9.685 1.00 0.94 C ATOM 447 CG1 VAL A 29 -2.429 -7.270 -9.488 1.00 1.22 C ATOM 448 CG2 VAL A 29 -2.383 -9.659 -8.755 1.00 1.18 C ATOM 0 H VAL A 29 -0.211 -10.360 -11.589 1.00 1.42 H new ATOM 0 HA VAL A 29 -2.938 -9.227 -11.383 1.00 1.36 H new ATOM 0 HB VAL A 29 -0.679 -8.521 -9.455 1.00 0.94 H new ATOM 0 HG11 VAL A 29 -2.315 -6.951 -8.452 1.00 1.22 H new ATOM 0 HG12 VAL A 29 -1.973 -6.532 -10.148 1.00 1.22 H new ATOM 0 HG13 VAL A 29 -3.489 -7.362 -9.724 1.00 1.22 H new ATOM 0 HG21 VAL A 29 -2.285 -9.327 -7.721 1.00 1.18 H new ATOM 0 HG22 VAL A 29 -3.439 -9.764 -9.004 1.00 1.18 H new ATOM 0 HG23 VAL A 29 -1.885 -10.621 -8.876 1.00 1.18 H new ATOM 496 N ILE A 33 -5.706 -5.473 -13.908 1.00 2.07 N ATOM 497 CA ILE A 33 -6.804 -6.017 -13.049 1.00 1.42 C ATOM 498 C ILE A 33 -7.536 -4.864 -12.360 1.00 1.67 C ATOM 499 O ILE A 33 -7.020 -3.768 -12.249 1.00 2.50 O ATOM 500 CB ILE A 33 -6.238 -6.960 -11.968 1.00 2.25 C ATOM 501 CG1 ILE A 33 -4.994 -7.718 -12.466 1.00 2.59 C ATOM 502 CG2 ILE A 33 -7.307 -7.970 -11.573 1.00 3.18 C ATOM 503 CD1 ILE A 33 -5.326 -8.519 -13.727 1.00 2.48 C ATOM 0 HA ILE A 33 -7.490 -6.575 -13.686 1.00 1.42 H new ATOM 0 HB ILE A 33 -5.946 -6.351 -11.112 1.00 2.25 H new ATOM 0 HG12 ILE A 33 -4.191 -7.012 -12.677 1.00 2.59 H new ATOM 0 HG13 ILE A 33 -4.633 -8.389 -11.686 1.00 2.59 H new ATOM 0 HG21 ILE A 33 -6.911 -8.639 -10.809 1.00 3.18 H new ATOM 0 HG22 ILE A 33 -8.177 -7.444 -11.180 1.00 3.18 H new ATOM 0 HG23 ILE A 33 -7.599 -8.551 -12.448 1.00 3.18 H new ATOM 0 HD11 ILE A 33 -4.436 -9.049 -14.066 1.00 2.48 H new ATOM 0 HD12 ILE A 33 -6.114 -9.238 -13.504 1.00 2.48 H new ATOM 0 HD13 ILE A 33 -5.665 -7.841 -14.510 1.00 2.48 H new ATOM 515 N HIS A 34 -8.733 -5.112 -11.882 1.00 1.57 N ATOM 516 CA HIS A 34 -9.498 -4.038 -11.181 1.00 1.83 C ATOM 517 C HIS A 34 -8.784 -3.713 -9.868 1.00 1.54 C ATOM 518 O HIS A 34 -8.585 -2.563 -9.527 1.00 1.89 O ATOM 519 CB HIS A 34 -10.927 -4.512 -10.894 1.00 2.39 C ATOM 520 CG HIS A 34 -10.895 -5.851 -10.206 1.00 2.49 C ATOM 521 ND1 HIS A 34 -10.800 -5.972 -8.828 1.00 3.57 N ATOM 522 CD2 HIS A 34 -10.949 -7.133 -10.693 1.00 2.63 C ATOM 523 CE1 HIS A 34 -10.799 -7.286 -8.536 1.00 3.76 C ATOM 524 NE2 HIS A 34 -10.888 -8.038 -9.637 1.00 3.20 N ATOM 0 H HIS A 34 -9.210 -6.011 -11.948 1.00 1.57 H new ATOM 0 HA HIS A 34 -9.549 -3.149 -11.809 1.00 1.83 H new ATOM 0 HB2 HIS A 34 -11.442 -3.784 -10.267 1.00 2.39 H new ATOM 0 HB3 HIS A 34 -11.489 -4.585 -11.825 1.00 2.39 H new ATOM 0 HD2 HIS A 34 -11.027 -7.399 -11.737 1.00 2.63 H new ATOM 0 HE1 HIS A 34 -10.734 -7.684 -7.534 1.00 3.76 H new ATOM 0 HE2 HIS A 34 -10.907 -9.056 -9.692 1.00 3.20 H new ATOM 532 N LYS A 35 -8.376 -4.725 -9.144 1.00 1.26 N ATOM 533 CA LYS A 35 -7.646 -4.494 -7.863 1.00 1.08 C ATOM 534 C LYS A 35 -6.169 -4.182 -8.163 1.00 0.87 C ATOM 535 O LYS A 35 -5.436 -3.739 -7.299 1.00 0.87 O ATOM 536 CB LYS A 35 -7.738 -5.751 -6.991 1.00 1.15 C ATOM 537 CG LYS A 35 -7.938 -5.349 -5.529 1.00 2.46 C ATOM 538 CD LYS A 35 -9.434 -5.303 -5.214 1.00 2.88 C ATOM 539 CE LYS A 35 -9.923 -6.704 -4.846 1.00 3.01 C ATOM 540 NZ LYS A 35 -11.410 -6.705 -4.757 1.00 3.88 N ATOM 0 H LYS A 35 -8.519 -5.705 -9.388 1.00 1.26 H new ATOM 0 HA LYS A 35 -8.094 -3.652 -7.335 1.00 1.08 H new ATOM 0 HB2 LYS A 35 -8.567 -6.376 -7.323 1.00 1.15 H new ATOM 0 HB3 LYS A 35 -6.830 -6.345 -7.094 1.00 1.15 H new ATOM 0 HG2 LYS A 35 -7.439 -6.062 -4.873 1.00 2.46 H new ATOM 0 HG3 LYS A 35 -7.486 -4.375 -5.343 1.00 2.46 H new ATOM 0 HD2 LYS A 35 -9.622 -4.613 -4.391 1.00 2.88 H new ATOM 0 HD3 LYS A 35 -9.986 -4.929 -6.076 1.00 2.88 H new ATOM 0 HE2 LYS A 35 -9.593 -7.424 -5.595 1.00 3.01 H new ATOM 0 HE3 LYS A 35 -9.491 -7.013 -3.894 1.00 3.01 H new ATOM 0 HZ1 LYS A 35 -11.742 -7.658 -4.507 1.00 3.88 H new ATOM 0 HZ2 LYS A 35 -11.715 -6.029 -4.027 1.00 3.88 H new ATOM 0 HZ3 LYS A 35 -11.813 -6.428 -5.675 1.00 3.88 H new ATOM 554 N TYR A 36 -5.729 -4.411 -9.380 1.00 0.84 N ATOM 555 CA TYR A 36 -4.312 -4.132 -9.749 1.00 0.76 C ATOM 556 C TYR A 36 -4.024 -2.635 -9.568 1.00 0.70 C ATOM 557 O TYR A 36 -3.040 -2.258 -8.961 1.00 0.75 O ATOM 558 CB TYR A 36 -4.101 -4.561 -11.212 1.00 0.90 C ATOM 559 CG TYR A 36 -2.716 -4.202 -11.696 1.00 0.94 C ATOM 560 CD1 TYR A 36 -1.599 -4.456 -10.892 1.00 1.73 C ATOM 561 CD2 TYR A 36 -2.552 -3.626 -12.959 1.00 2.09 C ATOM 562 CE1 TYR A 36 -0.321 -4.133 -11.349 1.00 1.83 C ATOM 563 CE2 TYR A 36 -1.273 -3.303 -13.419 1.00 2.18 C ATOM 564 CZ TYR A 36 -0.156 -3.556 -12.615 1.00 1.26 C ATOM 565 OH TYR A 36 1.109 -3.237 -13.069 1.00 1.49 O ATOM 0 H TYR A 36 -6.302 -4.783 -10.137 1.00 0.84 H new ATOM 0 HA TYR A 36 -3.627 -4.689 -9.109 1.00 0.76 H new ATOM 0 HB2 TYR A 36 -4.253 -5.637 -11.303 1.00 0.90 H new ATOM 0 HB3 TYR A 36 -4.846 -4.079 -11.845 1.00 0.90 H new ATOM 0 HD1 TYR A 36 -1.726 -4.902 -9.917 1.00 1.73 H new ATOM 0 HD2 TYR A 36 -3.414 -3.431 -13.579 1.00 2.09 H new ATOM 0 HE1 TYR A 36 0.540 -4.328 -10.727 1.00 1.83 H new ATOM 0 HE2 TYR A 36 -1.146 -2.858 -14.395 1.00 2.18 H new ATOM 0 HH TYR A 36 1.046 -2.846 -13.966 1.00 1.49 H new ATOM 575 N ASN A 37 -4.880 -1.786 -10.079 1.00 0.69 N ATOM 576 CA ASN A 37 -4.663 -0.316 -9.925 1.00 0.69 C ATOM 577 C ASN A 37 -4.682 0.060 -8.434 1.00 0.58 C ATOM 578 O ASN A 37 -4.205 1.108 -8.049 1.00 0.58 O ATOM 579 CB ASN A 37 -5.774 0.442 -10.655 1.00 0.83 C ATOM 580 CG ASN A 37 -5.324 0.757 -12.083 1.00 1.62 C ATOM 581 OD1 ASN A 37 -5.003 1.886 -12.395 1.00 2.83 O ATOM 582 ND2 ASN A 37 -5.288 -0.201 -12.968 1.00 2.55 N ATOM 0 H ASN A 37 -5.719 -2.048 -10.596 1.00 0.69 H new ATOM 0 HA ASN A 37 -3.696 -0.049 -10.351 1.00 0.69 H new ATOM 0 HB2 ASN A 37 -6.685 -0.156 -10.673 1.00 0.83 H new ATOM 0 HB3 ASN A 37 -6.009 1.365 -10.124 1.00 0.83 H new ATOM 0 HD21 ASN A 37 -4.990 -0.002 -13.923 1.00 2.55 H new ATOM 0 HD22 ASN A 37 -5.558 -1.149 -12.705 1.00 2.55 H new ATOM 589 N ALA A 38 -5.235 -0.786 -7.599 1.00 0.58 N ATOM 590 CA ALA A 38 -5.298 -0.489 -6.137 1.00 0.56 C ATOM 591 C ALA A 38 -3.884 -0.365 -5.555 1.00 0.47 C ATOM 592 O ALA A 38 -3.640 0.415 -4.654 1.00 0.45 O ATOM 593 CB ALA A 38 -6.025 -1.636 -5.431 1.00 0.64 C ATOM 0 H ALA A 38 -5.649 -1.677 -7.872 1.00 0.58 H new ATOM 0 HA ALA A 38 -5.828 0.452 -5.987 1.00 0.56 H new ATOM 0 HB1 ALA A 38 -6.077 -1.430 -4.362 1.00 0.64 H new ATOM 0 HB2 ALA A 38 -7.034 -1.729 -5.832 1.00 0.64 H new ATOM 0 HB3 ALA A 38 -5.482 -2.567 -5.595 1.00 0.64 H new ATOM 599 N TYR A 39 -2.960 -1.146 -6.049 1.00 0.54 N ATOM 600 CA TYR A 39 -1.555 -1.108 -5.516 1.00 0.60 C ATOM 601 C TYR A 39 -0.735 -0.059 -6.266 1.00 0.61 C ATOM 602 O TYR A 39 0.306 0.367 -5.802 1.00 0.65 O ATOM 603 CB TYR A 39 -0.877 -2.480 -5.692 1.00 0.77 C ATOM 604 CG TYR A 39 -1.904 -3.579 -5.587 1.00 0.73 C ATOM 605 CD1 TYR A 39 -2.487 -3.869 -4.354 1.00 1.82 C ATOM 606 CD2 TYR A 39 -2.290 -4.281 -6.731 1.00 2.29 C ATOM 607 CE1 TYR A 39 -3.458 -4.867 -4.260 1.00 1.91 C ATOM 608 CE2 TYR A 39 -3.265 -5.277 -6.640 1.00 2.22 C ATOM 609 CZ TYR A 39 -3.850 -5.572 -5.404 1.00 0.74 C ATOM 610 OH TYR A 39 -4.813 -6.557 -5.313 1.00 0.79 O ATOM 0 H TYR A 39 -3.114 -1.815 -6.804 1.00 0.54 H new ATOM 0 HA TYR A 39 -1.601 -0.855 -4.457 1.00 0.60 H new ATOM 0 HB2 TYR A 39 -0.379 -2.527 -6.660 1.00 0.77 H new ATOM 0 HB3 TYR A 39 -0.108 -2.615 -4.931 1.00 0.77 H new ATOM 0 HD1 TYR A 39 -2.187 -3.322 -3.472 1.00 1.82 H new ATOM 0 HD2 TYR A 39 -1.836 -4.054 -7.684 1.00 2.29 H new ATOM 0 HE1 TYR A 39 -3.907 -5.095 -3.305 1.00 1.91 H new ATOM 0 HE2 TYR A 39 -3.567 -5.819 -7.524 1.00 2.22 H new ATOM 0 HH TYR A 39 -4.968 -6.946 -6.199 1.00 0.79 H new ATOM 620 N ARG A 40 -1.184 0.350 -7.421 1.00 0.70 N ATOM 621 CA ARG A 40 -0.429 1.360 -8.207 1.00 0.78 C ATOM 622 C ARG A 40 -0.628 2.747 -7.585 1.00 0.69 C ATOM 623 O ARG A 40 0.311 3.506 -7.423 1.00 0.70 O ATOM 624 CB ARG A 40 -0.954 1.343 -9.640 1.00 0.94 C ATOM 625 CG ARG A 40 -0.091 2.254 -10.517 1.00 1.37 C ATOM 626 CD ARG A 40 1.318 1.665 -10.652 1.00 0.98 C ATOM 627 NE ARG A 40 1.767 1.737 -12.087 1.00 1.89 N ATOM 628 CZ ARG A 40 1.048 1.248 -13.077 1.00 3.19 C ATOM 629 NH1 ARG A 40 -0.006 0.499 -12.854 1.00 4.25 N ATOM 630 NH2 ARG A 40 1.427 1.464 -14.306 1.00 4.17 N ATOM 0 H ARG A 40 -2.048 0.024 -7.855 1.00 0.70 H new ATOM 0 HA ARG A 40 0.636 1.128 -8.202 1.00 0.78 H new ATOM 0 HB2 ARG A 40 -0.939 0.326 -10.031 1.00 0.94 H new ATOM 0 HB3 ARG A 40 -1.991 1.678 -9.661 1.00 0.94 H new ATOM 0 HG2 ARG A 40 -0.545 2.362 -11.502 1.00 1.37 H new ATOM 0 HG3 ARG A 40 -0.038 3.251 -10.079 1.00 1.37 H new ATOM 0 HD2 ARG A 40 2.013 2.213 -10.016 1.00 0.98 H new ATOM 0 HD3 ARG A 40 1.323 0.630 -10.312 1.00 0.98 H new ATOM 0 HE ARG A 40 2.660 2.180 -12.301 1.00 1.89 H new ATOM 0 HH11 ARG A 40 -0.285 0.283 -11.897 1.00 4.25 H new ATOM 0 HH12 ARG A 40 -0.546 0.132 -13.638 1.00 4.25 H new ATOM 0 HH21 ARG A 40 2.271 2.006 -14.492 1.00 4.17 H new ATOM 0 HH22 ARG A 40 0.879 1.091 -15.082 1.00 4.17 H new ATOM 644 N LYS A 41 -1.843 3.078 -7.229 1.00 0.67 N ATOM 645 CA LYS A 41 -2.116 4.411 -6.615 1.00 0.66 C ATOM 646 C LYS A 41 -1.698 4.400 -5.143 1.00 0.53 C ATOM 647 O LYS A 41 -1.065 5.322 -4.666 1.00 0.50 O ATOM 648 CB LYS A 41 -3.610 4.724 -6.718 1.00 0.77 C ATOM 649 CG LYS A 41 -3.823 6.237 -6.635 1.00 1.94 C ATOM 650 CD LYS A 41 -3.299 6.897 -7.912 1.00 2.38 C ATOM 651 CE LYS A 41 -3.941 8.275 -8.076 1.00 3.40 C ATOM 652 NZ LYS A 41 -3.541 8.857 -9.389 1.00 4.24 N ATOM 0 H LYS A 41 -2.661 2.479 -7.338 1.00 0.67 H new ATOM 0 HA LYS A 41 -1.545 5.174 -7.145 1.00 0.66 H new ATOM 0 HB2 LYS A 41 -4.008 4.341 -7.658 1.00 0.77 H new ATOM 0 HB3 LYS A 41 -4.153 4.225 -5.915 1.00 0.77 H new ATOM 0 HG2 LYS A 41 -4.882 6.459 -6.506 1.00 1.94 H new ATOM 0 HG3 LYS A 41 -3.305 6.641 -5.765 1.00 1.94 H new ATOM 0 HD2 LYS A 41 -2.214 6.993 -7.865 1.00 2.38 H new ATOM 0 HD3 LYS A 41 -3.527 6.273 -8.776 1.00 2.38 H new ATOM 0 HE2 LYS A 41 -5.026 8.191 -8.019 1.00 3.40 H new ATOM 0 HE3 LYS A 41 -3.629 8.932 -7.265 1.00 3.40 H new ATOM 0 HZ1 LYS A 41 -3.978 9.794 -9.501 1.00 4.24 H new ATOM 0 HZ2 LYS A 41 -2.506 8.951 -9.426 1.00 4.24 H new ATOM 0 HZ3 LYS A 41 -3.860 8.233 -10.157 1.00 4.24 H new ATOM 666 N ALA A 42 -2.050 3.364 -4.417 1.00 0.52 N ATOM 667 CA ALA A 42 -1.672 3.296 -2.971 1.00 0.47 C ATOM 668 C ALA A 42 -0.154 3.300 -2.838 1.00 0.43 C ATOM 669 O ALA A 42 0.408 4.056 -2.071 1.00 0.61 O ATOM 670 CB ALA A 42 -2.234 2.019 -2.344 1.00 0.52 C ATOM 0 H ALA A 42 -2.581 2.565 -4.764 1.00 0.52 H new ATOM 0 HA ALA A 42 -2.086 4.162 -2.454 1.00 0.47 H new ATOM 0 HB1 ALA A 42 -1.954 1.977 -1.291 1.00 0.52 H new ATOM 0 HB2 ALA A 42 -3.321 2.019 -2.431 1.00 0.52 H new ATOM 0 HB3 ALA A 42 -1.828 1.150 -2.862 1.00 0.52 H new ATOM 676 N ALA A 43 0.509 2.463 -3.586 1.00 0.44 N ATOM 677 CA ALA A 43 1.996 2.407 -3.522 1.00 0.51 C ATOM 678 C ALA A 43 2.581 3.745 -3.985 1.00 0.49 C ATOM 679 O ALA A 43 3.687 4.098 -3.628 1.00 0.59 O ATOM 680 CB ALA A 43 2.495 1.285 -4.426 1.00 0.66 C ATOM 0 H ALA A 43 0.081 1.811 -4.243 1.00 0.44 H new ATOM 0 HA ALA A 43 2.312 2.216 -2.497 1.00 0.51 H new ATOM 0 HB1 ALA A 43 3.583 1.240 -4.383 1.00 0.66 H new ATOM 0 HB2 ALA A 43 2.079 0.335 -4.091 1.00 0.66 H new ATOM 0 HB3 ALA A 43 2.180 1.477 -5.452 1.00 0.66 H new ATOM 686 N SER A 44 1.847 4.496 -4.773 1.00 0.48 N ATOM 687 CA SER A 44 2.365 5.814 -5.244 1.00 0.50 C ATOM 688 C SER A 44 2.389 6.792 -4.065 1.00 0.43 C ATOM 689 O SER A 44 3.301 7.584 -3.921 1.00 0.54 O ATOM 690 CB SER A 44 1.450 6.360 -6.342 1.00 0.64 C ATOM 691 OG SER A 44 2.168 7.303 -7.126 1.00 1.52 O ATOM 0 H SER A 44 0.915 4.251 -5.108 1.00 0.48 H new ATOM 0 HA SER A 44 3.372 5.693 -5.642 1.00 0.50 H new ATOM 0 HB2 SER A 44 1.091 5.545 -6.971 1.00 0.64 H new ATOM 0 HB3 SER A 44 0.572 6.831 -5.899 1.00 0.64 H new ATOM 0 HG SER A 44 1.585 7.653 -7.831 1.00 1.52 H new ATOM 697 N VAL A 45 1.388 6.739 -3.222 1.00 0.40 N ATOM 698 CA VAL A 45 1.334 7.658 -2.044 1.00 0.49 C ATOM 699 C VAL A 45 2.019 7.012 -0.822 1.00 0.55 C ATOM 700 O VAL A 45 2.187 7.651 0.199 1.00 0.77 O ATOM 701 CB VAL A 45 -0.139 7.967 -1.719 1.00 0.57 C ATOM 702 CG1 VAL A 45 -0.892 6.667 -1.422 1.00 0.51 C ATOM 703 CG2 VAL A 45 -0.230 8.895 -0.499 1.00 0.72 C ATOM 0 H VAL A 45 0.601 6.095 -3.300 1.00 0.40 H new ATOM 0 HA VAL A 45 1.862 8.581 -2.283 1.00 0.49 H new ATOM 0 HB VAL A 45 -0.589 8.460 -2.581 1.00 0.57 H new ATOM 0 HG11 VAL A 45 -1.933 6.894 -1.193 1.00 0.51 H new ATOM 0 HG12 VAL A 45 -0.846 6.013 -2.293 1.00 0.51 H new ATOM 0 HG13 VAL A 45 -0.433 6.168 -0.569 1.00 0.51 H new ATOM 0 HG21 VAL A 45 -1.277 9.106 -0.280 1.00 0.72 H new ATOM 0 HG22 VAL A 45 0.231 8.411 0.362 1.00 0.72 H new ATOM 0 HG23 VAL A 45 0.291 9.828 -0.712 1.00 0.72 H new ATOM 713 N ILE A 46 2.401 5.757 -0.909 1.00 0.61 N ATOM 714 CA ILE A 46 3.056 5.086 0.255 1.00 0.81 C ATOM 715 C ILE A 46 4.584 5.272 0.165 1.00 0.79 C ATOM 716 O ILE A 46 5.222 5.681 1.116 1.00 0.86 O ATOM 717 CB ILE A 46 2.619 3.587 0.265 1.00 1.04 C ATOM 718 CG1 ILE A 46 1.918 3.271 1.592 1.00 1.20 C ATOM 719 CG2 ILE A 46 3.790 2.610 0.076 1.00 2.40 C ATOM 720 CD1 ILE A 46 0.573 3.998 1.656 1.00 1.10 C ATOM 0 H ILE A 46 2.286 5.172 -1.736 1.00 0.61 H new ATOM 0 HA ILE A 46 2.745 5.530 1.201 1.00 0.81 H new ATOM 0 HB ILE A 46 1.946 3.451 -0.582 1.00 1.04 H new ATOM 0 HG12 ILE A 46 1.765 2.196 1.686 1.00 1.20 H new ATOM 0 HG13 ILE A 46 2.547 3.577 2.428 1.00 1.20 H new ATOM 0 HG21 ILE A 46 3.416 1.586 0.093 1.00 2.40 H new ATOM 0 HG22 ILE A 46 4.274 2.804 -0.881 1.00 2.40 H new ATOM 0 HG23 ILE A 46 4.511 2.746 0.882 1.00 2.40 H new ATOM 0 HD11 ILE A 46 0.080 3.769 2.601 1.00 1.10 H new ATOM 0 HD12 ILE A 46 0.737 5.073 1.583 1.00 1.10 H new ATOM 0 HD13 ILE A 46 -0.057 3.670 0.829 1.00 1.10 H new ATOM 732 N ALA A 47 5.165 4.964 -0.966 1.00 0.77 N ATOM 733 CA ALA A 47 6.643 5.113 -1.120 1.00 0.76 C ATOM 734 C ALA A 47 7.029 6.582 -0.940 1.00 0.74 C ATOM 735 O ALA A 47 8.019 6.895 -0.305 1.00 0.77 O ATOM 736 CB ALA A 47 7.063 4.615 -2.498 1.00 0.83 C ATOM 0 H ALA A 47 4.678 4.615 -1.791 1.00 0.77 H new ATOM 0 HA ALA A 47 7.155 4.521 -0.362 1.00 0.76 H new ATOM 0 HB1 ALA A 47 8.142 4.724 -2.611 1.00 0.83 H new ATOM 0 HB2 ALA A 47 6.791 3.565 -2.604 1.00 0.83 H new ATOM 0 HB3 ALA A 47 6.557 5.200 -3.266 1.00 0.83 H new ATOM 742 N LYS A 48 6.231 7.488 -1.454 1.00 0.75 N ATOM 743 CA LYS A 48 6.532 8.939 -1.263 1.00 0.78 C ATOM 744 C LYS A 48 6.333 9.252 0.224 1.00 0.82 C ATOM 745 O LYS A 48 7.018 10.071 0.804 1.00 0.88 O ATOM 746 CB LYS A 48 5.573 9.785 -2.105 1.00 0.82 C ATOM 747 CG LYS A 48 5.958 9.674 -3.582 1.00 1.92 C ATOM 748 CD LYS A 48 5.597 10.975 -4.302 1.00 1.89 C ATOM 749 CE LYS A 48 6.799 11.919 -4.284 1.00 2.43 C ATOM 750 NZ LYS A 48 7.771 11.508 -5.337 1.00 3.74 N ATOM 0 H LYS A 48 5.390 7.285 -1.994 1.00 0.75 H new ATOM 0 HA LYS A 48 7.551 9.167 -1.574 1.00 0.78 H new ATOM 0 HB2 LYS A 48 4.548 9.446 -1.959 1.00 0.82 H new ATOM 0 HB3 LYS A 48 5.613 10.826 -1.785 1.00 0.82 H new ATOM 0 HG2 LYS A 48 7.026 9.478 -3.677 1.00 1.92 H new ATOM 0 HG3 LYS A 48 5.437 8.834 -4.043 1.00 1.92 H new ATOM 0 HD2 LYS A 48 5.302 10.764 -5.330 1.00 1.89 H new ATOM 0 HD3 LYS A 48 4.743 11.447 -3.816 1.00 1.89 H new ATOM 0 HE2 LYS A 48 6.472 12.944 -4.456 1.00 2.43 H new ATOM 0 HE3 LYS A 48 7.277 11.897 -3.305 1.00 2.43 H new ATOM 0 HZ1 LYS A 48 8.733 11.774 -5.044 1.00 3.74 H new ATOM 0 HZ2 LYS A 48 7.722 10.478 -5.471 1.00 3.74 H new ATOM 0 HZ3 LYS A 48 7.537 11.985 -6.231 1.00 3.74 H new ATOM 764 N TYR A 49 5.412 8.555 0.845 1.00 0.89 N ATOM 765 CA TYR A 49 5.145 8.722 2.303 1.00 1.00 C ATOM 766 C TYR A 49 6.460 8.467 3.065 1.00 0.94 C ATOM 767 O TYR A 49 7.349 7.844 2.514 1.00 1.04 O ATOM 768 CB TYR A 49 4.118 7.621 2.693 1.00 1.44 C ATOM 769 CG TYR A 49 2.977 8.087 3.595 1.00 1.13 C ATOM 770 CD1 TYR A 49 2.788 9.431 3.928 1.00 1.59 C ATOM 771 CD2 TYR A 49 2.080 7.125 4.078 1.00 2.65 C ATOM 772 CE1 TYR A 49 1.715 9.816 4.739 1.00 1.66 C ATOM 773 CE2 TYR A 49 1.008 7.507 4.894 1.00 2.75 C ATOM 774 CZ TYR A 49 0.825 8.853 5.223 1.00 1.44 C ATOM 775 OH TYR A 49 -0.233 9.233 6.022 1.00 1.87 O ATOM 0 H TYR A 49 4.821 7.861 0.387 1.00 0.89 H new ATOM 0 HA TYR A 49 4.769 9.718 2.538 1.00 1.00 H new ATOM 0 HB2 TYR A 49 3.692 7.205 1.780 1.00 1.44 H new ATOM 0 HB3 TYR A 49 4.649 6.812 3.195 1.00 1.44 H new ATOM 0 HD1 TYR A 49 3.475 10.177 3.557 1.00 1.59 H new ATOM 0 HD2 TYR A 49 2.216 6.085 3.820 1.00 2.65 H new ATOM 0 HE1 TYR A 49 1.574 10.857 4.991 1.00 1.66 H new ATOM 0 HE2 TYR A 49 0.323 6.761 5.269 1.00 2.75 H new ATOM 0 HH TYR A 49 -1.062 8.842 5.675 1.00 1.87 H new ATOM 785 N PRO A 50 6.553 8.879 4.321 1.00 0.96 N ATOM 786 CA PRO A 50 7.753 8.591 5.108 1.00 1.05 C ATOM 787 C PRO A 50 7.822 7.069 5.347 1.00 1.19 C ATOM 788 O PRO A 50 8.811 6.571 5.843 1.00 1.38 O ATOM 789 CB PRO A 50 7.566 9.350 6.429 1.00 1.14 C ATOM 790 CG PRO A 50 6.205 10.081 6.352 1.00 1.13 C ATOM 791 CD PRO A 50 5.522 9.641 5.049 1.00 1.10 C ATOM 0 HA PRO A 50 8.677 8.895 4.616 1.00 1.05 H new ATOM 0 HB2 PRO A 50 7.585 8.661 7.274 1.00 1.14 H new ATOM 0 HB3 PRO A 50 8.377 10.063 6.581 1.00 1.14 H new ATOM 0 HG2 PRO A 50 5.586 9.831 7.214 1.00 1.13 H new ATOM 0 HG3 PRO A 50 6.348 11.161 6.365 1.00 1.13 H new ATOM 0 HD2 PRO A 50 4.645 9.026 5.250 1.00 1.10 H new ATOM 0 HD3 PRO A 50 5.183 10.500 4.470 1.00 1.10 H new ATOM 799 N HIS A 51 6.757 6.333 4.994 1.00 1.18 N ATOM 800 CA HIS A 51 6.704 4.845 5.168 1.00 1.36 C ATOM 801 C HIS A 51 6.167 4.524 6.578 1.00 1.05 C ATOM 802 O HIS A 51 5.091 4.974 6.919 1.00 1.83 O ATOM 803 CB HIS A 51 8.073 4.189 4.897 1.00 1.84 C ATOM 804 CG HIS A 51 8.686 4.752 3.642 1.00 1.69 C ATOM 805 ND1 HIS A 51 8.245 4.395 2.377 1.00 2.50 N ATOM 806 CD2 HIS A 51 9.720 5.634 3.442 1.00 2.83 C ATOM 807 CE1 HIS A 51 9.007 5.052 1.483 1.00 3.08 C ATOM 808 NE2 HIS A 51 9.920 5.822 2.079 1.00 3.15 N ATOM 0 H HIS A 51 5.912 6.731 4.584 1.00 1.18 H new ATOM 0 HA HIS A 51 6.023 4.420 4.431 1.00 1.36 H new ATOM 0 HB2 HIS A 51 8.739 4.360 5.743 1.00 1.84 H new ATOM 0 HB3 HIS A 51 7.953 3.110 4.798 1.00 1.84 H new ATOM 0 HD2 HIS A 51 10.291 6.110 4.225 1.00 2.83 H new ATOM 0 HE1 HIS A 51 8.893 4.966 0.412 1.00 3.08 H new ATOM 0 HE2 HIS A 51 10.615 6.420 1.631 1.00 3.15 H new ATOM 816 N LYS A 52 6.875 3.739 7.386 1.00 1.41 N ATOM 817 CA LYS A 52 6.402 3.366 8.774 1.00 1.18 C ATOM 818 C LYS A 52 5.571 4.478 9.430 1.00 1.45 C ATOM 819 O LYS A 52 5.796 5.654 9.215 1.00 2.40 O ATOM 820 CB LYS A 52 7.625 3.082 9.653 1.00 1.52 C ATOM 821 CG LYS A 52 7.179 2.539 11.018 1.00 2.10 C ATOM 822 CD LYS A 52 6.440 1.211 10.835 1.00 3.56 C ATOM 823 CE LYS A 52 6.650 0.329 12.069 1.00 4.80 C ATOM 824 NZ LYS A 52 6.823 -1.089 11.643 1.00 6.66 N ATOM 0 H LYS A 52 7.777 3.336 7.132 1.00 1.41 H new ATOM 0 HA LYS A 52 5.765 2.487 8.681 1.00 1.18 H new ATOM 0 HB2 LYS A 52 8.276 2.360 9.161 1.00 1.52 H new ATOM 0 HB3 LYS A 52 8.205 3.995 9.788 1.00 1.52 H new ATOM 0 HG2 LYS A 52 8.046 2.397 11.663 1.00 2.10 H new ATOM 0 HG3 LYS A 52 6.529 3.262 11.512 1.00 2.10 H new ATOM 0 HD2 LYS A 52 5.376 1.394 10.683 1.00 3.56 H new ATOM 0 HD3 LYS A 52 6.806 0.700 9.944 1.00 3.56 H new ATOM 0 HE2 LYS A 52 7.527 0.663 12.623 1.00 4.80 H new ATOM 0 HE3 LYS A 52 5.796 0.416 12.741 1.00 4.80 H new ATOM 0 HZ1 LYS A 52 6.966 -1.688 12.481 1.00 6.66 H new ATOM 0 HZ2 LYS A 52 5.974 -1.404 11.132 1.00 6.66 H new ATOM 0 HZ3 LYS A 52 7.651 -1.165 11.018 1.00 6.66 H new ATOM 838 N ILE A 53 4.608 4.094 10.220 1.00 1.57 N ATOM 839 CA ILE A 53 3.734 5.098 10.899 1.00 1.89 C ATOM 840 C ILE A 53 3.269 4.534 12.244 1.00 2.06 C ATOM 841 O ILE A 53 3.453 3.366 12.531 1.00 2.36 O ATOM 842 CB ILE A 53 2.512 5.414 10.021 1.00 2.00 C ATOM 843 CG1 ILE A 53 1.908 4.118 9.466 1.00 2.01 C ATOM 844 CG2 ILE A 53 2.936 6.308 8.853 1.00 2.37 C ATOM 845 CD1 ILE A 53 0.488 4.387 8.965 1.00 2.27 C ATOM 0 H ILE A 53 4.385 3.121 10.428 1.00 1.57 H new ATOM 0 HA ILE A 53 4.299 6.016 11.060 1.00 1.89 H new ATOM 0 HB ILE A 53 1.767 5.927 10.630 1.00 2.00 H new ATOM 0 HG12 ILE A 53 2.525 3.736 8.653 1.00 2.01 H new ATOM 0 HG13 ILE A 53 1.892 3.351 10.241 1.00 2.01 H new ATOM 0 HG21 ILE A 53 2.068 6.531 8.232 1.00 2.37 H new ATOM 0 HG22 ILE A 53 3.354 7.238 9.239 1.00 2.37 H new ATOM 0 HG23 ILE A 53 3.688 5.793 8.255 1.00 2.37 H new ATOM 0 HD11 ILE A 53 0.060 3.465 8.571 1.00 2.27 H new ATOM 0 HD12 ILE A 53 -0.126 4.749 9.790 1.00 2.27 H new ATOM 0 HD13 ILE A 53 0.517 5.139 8.177 1.00 2.27 H new ATOM 857 N LYS A 54 2.677 5.357 13.072 1.00 2.08 N ATOM 858 CA LYS A 54 2.207 4.874 14.405 1.00 2.36 C ATOM 859 C LYS A 54 0.798 4.289 14.279 1.00 2.16 C ATOM 860 O LYS A 54 0.597 3.100 14.438 1.00 2.28 O ATOM 861 CB LYS A 54 2.190 6.044 15.393 1.00 2.77 C ATOM 862 CG LYS A 54 1.912 5.517 16.802 1.00 3.18 C ATOM 863 CD LYS A 54 3.230 5.113 17.466 1.00 3.27 C ATOM 864 CE LYS A 54 2.974 3.985 18.467 1.00 4.10 C ATOM 865 NZ LYS A 54 2.860 2.690 17.738 1.00 4.80 N ATOM 0 H LYS A 54 2.499 6.343 12.882 1.00 2.08 H new ATOM 0 HA LYS A 54 2.884 4.100 14.767 1.00 2.36 H new ATOM 0 HB2 LYS A 54 3.146 6.567 15.371 1.00 2.77 H new ATOM 0 HB3 LYS A 54 1.425 6.766 15.106 1.00 2.77 H new ATOM 0 HG2 LYS A 54 1.413 6.283 17.396 1.00 3.18 H new ATOM 0 HG3 LYS A 54 1.239 4.661 16.755 1.00 3.18 H new ATOM 0 HD2 LYS A 54 3.945 4.787 16.710 1.00 3.27 H new ATOM 0 HD3 LYS A 54 3.671 5.971 17.974 1.00 3.27 H new ATOM 0 HE2 LYS A 54 3.787 3.936 19.192 1.00 4.10 H new ATOM 0 HE3 LYS A 54 2.059 4.181 19.026 1.00 4.10 H new ATOM 0 HZ1 LYS A 54 2.291 2.024 18.299 1.00 4.80 H new ATOM 0 HZ2 LYS A 54 2.400 2.848 16.819 1.00 4.80 H new ATOM 0 HZ3 LYS A 54 3.809 2.292 17.586 1.00 4.80 H new ATOM 879 N SER A 55 -0.178 5.117 13.997 1.00 2.24 N ATOM 880 CA SER A 55 -1.577 4.614 13.864 1.00 2.16 C ATOM 881 C SER A 55 -1.841 4.210 12.413 1.00 2.01 C ATOM 882 O SER A 55 -1.106 4.579 11.515 1.00 2.96 O ATOM 883 CB SER A 55 -2.556 5.716 14.272 1.00 2.46 C ATOM 884 OG SER A 55 -2.100 6.327 15.472 1.00 3.50 O ATOM 0 H SER A 55 -0.064 6.120 13.853 1.00 2.24 H new ATOM 0 HA SER A 55 -1.713 3.748 14.512 1.00 2.16 H new ATOM 0 HB2 SER A 55 -2.636 6.460 13.479 1.00 2.46 H new ATOM 0 HB3 SER A 55 -3.552 5.298 14.419 1.00 2.46 H new ATOM 0 HG SER A 55 -2.724 7.035 15.736 1.00 3.50 H new ATOM 890 N GLY A 56 -2.884 3.455 12.176 1.00 1.56 N ATOM 891 CA GLY A 56 -3.202 3.022 10.782 1.00 1.55 C ATOM 892 C GLY A 56 -4.378 3.839 10.235 1.00 1.21 C ATOM 893 O GLY A 56 -5.063 3.413 9.325 1.00 1.34 O ATOM 0 H GLY A 56 -3.530 3.119 12.890 1.00 1.56 H new ATOM 0 HA2 GLY A 56 -2.329 3.154 10.143 1.00 1.55 H new ATOM 0 HA3 GLY A 56 -3.449 1.960 10.769 1.00 1.55 H new ATOM 897 N ALA A 57 -4.613 5.009 10.778 1.00 1.16 N ATOM 898 CA ALA A 57 -5.740 5.855 10.286 1.00 1.04 C ATOM 899 C ALA A 57 -5.237 6.766 9.166 1.00 0.86 C ATOM 900 O ALA A 57 -5.973 7.122 8.264 1.00 0.93 O ATOM 901 CB ALA A 57 -6.280 6.707 11.436 1.00 1.19 C ATOM 0 H ALA A 57 -4.071 5.413 11.542 1.00 1.16 H new ATOM 0 HA ALA A 57 -6.537 5.216 9.906 1.00 1.04 H new ATOM 0 HB1 ALA A 57 -7.103 7.325 11.076 1.00 1.19 H new ATOM 0 HB2 ALA A 57 -6.637 6.056 12.234 1.00 1.19 H new ATOM 0 HB3 ALA A 57 -5.486 7.348 11.818 1.00 1.19 H new ATOM 907 N GLU A 58 -3.985 7.149 9.222 1.00 0.98 N ATOM 908 CA GLU A 58 -3.424 8.041 8.166 1.00 1.05 C ATOM 909 C GLU A 58 -3.382 7.295 6.829 1.00 0.72 C ATOM 910 O GLU A 58 -3.615 7.868 5.785 1.00 0.67 O ATOM 911 CB GLU A 58 -2.011 8.486 8.563 1.00 1.59 C ATOM 912 CG GLU A 58 -1.112 7.263 8.771 1.00 1.69 C ATOM 913 CD GLU A 58 -0.099 7.558 9.879 1.00 2.06 C ATOM 914 OE1 GLU A 58 0.766 8.388 9.658 1.00 2.70 O ATOM 915 OE2 GLU A 58 -0.207 6.948 10.930 1.00 3.05 O ATOM 0 H GLU A 58 -3.328 6.881 9.955 1.00 0.98 H new ATOM 0 HA GLU A 58 -4.058 8.921 8.062 1.00 1.05 H new ATOM 0 HB2 GLU A 58 -1.592 9.127 7.787 1.00 1.59 H new ATOM 0 HB3 GLU A 58 -2.051 9.077 9.478 1.00 1.59 H new ATOM 0 HG2 GLU A 58 -1.716 6.395 9.037 1.00 1.69 H new ATOM 0 HG3 GLU A 58 -0.593 7.018 7.844 1.00 1.69 H new ATOM 922 N ALA A 59 -3.095 6.017 6.852 1.00 0.86 N ATOM 923 CA ALA A 59 -3.047 5.234 5.579 1.00 0.98 C ATOM 924 C ALA A 59 -4.419 5.267 4.889 1.00 0.99 C ATOM 925 O ALA A 59 -4.530 4.990 3.710 1.00 1.31 O ATOM 926 CB ALA A 59 -2.670 3.784 5.886 1.00 1.48 C ATOM 0 H ALA A 59 -2.892 5.483 7.697 1.00 0.86 H new ATOM 0 HA ALA A 59 -2.302 5.676 4.917 1.00 0.98 H new ATOM 0 HB1 ALA A 59 -2.635 3.213 4.958 1.00 1.48 H new ATOM 0 HB2 ALA A 59 -1.692 3.756 6.366 1.00 1.48 H new ATOM 0 HB3 ALA A 59 -3.414 3.348 6.553 1.00 1.48 H new ATOM 932 N LYS A 60 -5.464 5.595 5.614 1.00 0.91 N ATOM 933 CA LYS A 60 -6.825 5.632 5.001 1.00 1.24 C ATOM 934 C LYS A 60 -7.085 7.000 4.356 1.00 1.22 C ATOM 935 O LYS A 60 -7.590 7.077 3.251 1.00 1.58 O ATOM 936 CB LYS A 60 -7.874 5.379 6.086 1.00 1.46 C ATOM 937 CG LYS A 60 -7.695 3.970 6.653 1.00 2.72 C ATOM 938 CD LYS A 60 -8.742 3.720 7.741 1.00 2.86 C ATOM 939 CE LYS A 60 -9.014 2.219 7.854 1.00 4.08 C ATOM 940 NZ LYS A 60 -7.851 1.551 8.501 1.00 5.70 N ATOM 0 H LYS A 60 -5.430 5.838 6.604 1.00 0.91 H new ATOM 0 HA LYS A 60 -6.887 4.861 4.233 1.00 1.24 H new ATOM 0 HB2 LYS A 60 -7.775 6.118 6.882 1.00 1.46 H new ATOM 0 HB3 LYS A 60 -8.876 5.490 5.671 1.00 1.46 H new ATOM 0 HG2 LYS A 60 -7.798 3.231 5.858 1.00 2.72 H new ATOM 0 HG3 LYS A 60 -6.692 3.857 7.066 1.00 2.72 H new ATOM 0 HD2 LYS A 60 -8.389 4.109 8.696 1.00 2.86 H new ATOM 0 HD3 LYS A 60 -9.664 4.250 7.502 1.00 2.86 H new ATOM 0 HE2 LYS A 60 -9.918 2.045 8.438 1.00 4.08 H new ATOM 0 HE3 LYS A 60 -9.187 1.794 6.865 1.00 4.08 H new ATOM 0 HZ1 LYS A 60 -8.050 0.536 8.609 1.00 5.70 H new ATOM 0 HZ2 LYS A 60 -7.005 1.677 7.910 1.00 5.70 H new ATOM 0 HZ3 LYS A 60 -7.685 1.973 9.437 1.00 5.70 H new ATOM 954 N LYS A 61 -6.762 8.076 5.036 1.00 1.09 N ATOM 955 CA LYS A 61 -7.015 9.431 4.453 1.00 1.45 C ATOM 956 C LYS A 61 -6.235 9.599 3.135 1.00 1.30 C ATOM 957 O LYS A 61 -6.583 10.419 2.307 1.00 1.51 O ATOM 958 CB LYS A 61 -6.626 10.529 5.470 1.00 1.69 C ATOM 959 CG LYS A 61 -5.103 10.709 5.546 1.00 1.51 C ATOM 960 CD LYS A 61 -4.713 11.244 6.924 1.00 1.91 C ATOM 961 CE LYS A 61 -3.188 11.338 7.018 1.00 2.38 C ATOM 962 NZ LYS A 61 -2.797 11.685 8.414 1.00 3.46 N ATOM 0 H LYS A 61 -6.337 8.074 5.963 1.00 1.09 H new ATOM 0 HA LYS A 61 -8.078 9.530 4.233 1.00 1.45 H new ATOM 0 HB2 LYS A 61 -7.091 11.472 5.185 1.00 1.69 H new ATOM 0 HB3 LYS A 61 -7.013 10.268 6.455 1.00 1.69 H new ATOM 0 HG2 LYS A 61 -4.605 9.757 5.361 1.00 1.51 H new ATOM 0 HG3 LYS A 61 -4.770 11.399 4.770 1.00 1.51 H new ATOM 0 HD2 LYS A 61 -5.160 12.225 7.086 1.00 1.91 H new ATOM 0 HD3 LYS A 61 -5.097 10.586 7.704 1.00 1.91 H new ATOM 0 HE2 LYS A 61 -2.736 10.390 6.727 1.00 2.38 H new ATOM 0 HE3 LYS A 61 -2.816 12.094 6.326 1.00 2.38 H new ATOM 0 HZ1 LYS A 61 -1.761 11.749 8.479 1.00 3.46 H new ATOM 0 HZ2 LYS A 61 -3.217 12.600 8.675 1.00 3.46 H new ATOM 0 HZ3 LYS A 61 -3.139 10.949 9.064 1.00 3.46 H new ATOM 976 N LEU A 62 -5.185 8.831 2.937 1.00 1.02 N ATOM 977 CA LEU A 62 -4.385 8.952 1.673 1.00 0.98 C ATOM 978 C LEU A 62 -5.323 8.846 0.444 1.00 1.11 C ATOM 979 O LEU A 62 -6.023 7.862 0.314 1.00 1.35 O ATOM 980 CB LEU A 62 -3.361 7.815 1.606 1.00 0.97 C ATOM 981 CG LEU A 62 -2.369 7.936 2.763 1.00 0.95 C ATOM 982 CD1 LEU A 62 -1.440 6.721 2.762 1.00 1.04 C ATOM 983 CD2 LEU A 62 -1.538 9.213 2.600 1.00 1.07 C ATOM 0 H LEU A 62 -4.849 8.128 3.595 1.00 1.02 H new ATOM 0 HA LEU A 62 -3.877 9.916 1.667 1.00 0.98 H new ATOM 0 HB2 LEU A 62 -3.870 6.853 1.652 1.00 0.97 H new ATOM 0 HB3 LEU A 62 -2.829 7.849 0.655 1.00 0.97 H new ATOM 0 HG LEU A 62 -2.915 7.980 3.705 1.00 0.95 H new ATOM 0 HD11 LEU A 62 -0.731 6.804 3.586 1.00 1.04 H new ATOM 0 HD12 LEU A 62 -2.030 5.812 2.881 1.00 1.04 H new ATOM 0 HD13 LEU A 62 -0.896 6.680 1.818 1.00 1.04 H new ATOM 0 HD21 LEU A 62 -0.832 9.296 3.426 1.00 1.07 H new ATOM 0 HD22 LEU A 62 -0.991 9.173 1.658 1.00 1.07 H new ATOM 0 HD23 LEU A 62 -2.199 10.080 2.599 1.00 1.07 H new ATOM 995 N PRO A 63 -5.330 9.847 -0.427 1.00 1.13 N ATOM 996 CA PRO A 63 -6.201 9.815 -1.618 1.00 1.35 C ATOM 997 C PRO A 63 -5.807 8.652 -2.534 1.00 1.51 C ATOM 998 O PRO A 63 -4.823 8.722 -3.248 1.00 2.31 O ATOM 999 CB PRO A 63 -5.965 11.161 -2.323 1.00 1.49 C ATOM 1000 CG PRO A 63 -4.890 11.933 -1.519 1.00 1.48 C ATOM 1001 CD PRO A 63 -4.498 11.069 -0.312 1.00 1.20 C ATOM 0 HA PRO A 63 -7.249 9.671 -1.357 1.00 1.35 H new ATOM 0 HB2 PRO A 63 -5.634 11.002 -3.349 1.00 1.49 H new ATOM 0 HB3 PRO A 63 -6.891 11.734 -2.372 1.00 1.49 H new ATOM 0 HG2 PRO A 63 -4.019 12.136 -2.142 1.00 1.48 H new ATOM 0 HG3 PRO A 63 -5.278 12.897 -1.189 1.00 1.48 H new ATOM 0 HD2 PRO A 63 -3.436 10.826 -0.329 1.00 1.20 H new ATOM 0 HD3 PRO A 63 -4.690 11.591 0.626 1.00 1.20 H new ATOM 1009 N GLY A 64 -6.571 7.588 -2.523 1.00 1.75 N ATOM 1010 CA GLY A 64 -6.248 6.421 -3.398 1.00 1.97 C ATOM 1011 C GLY A 64 -6.179 5.142 -2.560 1.00 1.71 C ATOM 1012 O GLY A 64 -6.515 4.070 -3.025 1.00 2.02 O ATOM 0 H GLY A 64 -7.404 7.478 -1.945 1.00 1.75 H new ATOM 0 HA2 GLY A 64 -7.006 6.317 -4.174 1.00 1.97 H new ATOM 0 HA3 GLY A 64 -5.296 6.587 -3.903 1.00 1.97 H new ATOM 1016 N VAL A 65 -5.738 5.248 -1.331 1.00 1.42 N ATOM 1017 CA VAL A 65 -5.637 4.033 -0.459 1.00 1.46 C ATOM 1018 C VAL A 65 -6.790 4.058 0.548 1.00 1.65 C ATOM 1019 O VAL A 65 -6.641 4.524 1.664 1.00 2.39 O ATOM 1020 CB VAL A 65 -4.286 3.990 0.304 1.00 1.49 C ATOM 1021 CG1 VAL A 65 -3.771 2.549 0.339 1.00 1.60 C ATOM 1022 CG2 VAL A 65 -3.222 4.873 -0.374 1.00 1.62 C ATOM 0 H VAL A 65 -5.444 6.121 -0.893 1.00 1.42 H new ATOM 0 HA VAL A 65 -5.692 3.145 -1.089 1.00 1.46 H new ATOM 0 HB VAL A 65 -4.460 4.367 1.312 1.00 1.49 H new ATOM 0 HG11 VAL A 65 -2.822 2.515 0.874 1.00 1.60 H new ATOM 0 HG12 VAL A 65 -4.498 1.915 0.848 1.00 1.60 H new ATOM 0 HG13 VAL A 65 -3.626 2.190 -0.680 1.00 1.60 H new ATOM 0 HG21 VAL A 65 -2.290 4.817 0.189 1.00 1.62 H new ATOM 0 HG22 VAL A 65 -3.053 4.522 -1.392 1.00 1.62 H new ATOM 0 HG23 VAL A 65 -3.569 5.906 -0.400 1.00 1.62 H new ATOM 1032 N GLY A 66 -7.941 3.569 0.159 1.00 1.53 N ATOM 1033 CA GLY A 66 -9.113 3.570 1.084 1.00 1.91 C ATOM 1034 C GLY A 66 -9.307 2.176 1.682 1.00 1.60 C ATOM 1035 O GLY A 66 -8.659 1.810 2.644 1.00 2.69 O ATOM 0 H GLY A 66 -8.119 3.168 -0.762 1.00 1.53 H new ATOM 0 HA2 GLY A 66 -8.958 4.298 1.880 1.00 1.91 H new ATOM 0 HA3 GLY A 66 -10.011 3.872 0.546 1.00 1.91 H new ATOM 1039 N THR A 67 -10.201 1.399 1.124 1.00 1.41 N ATOM 1040 CA THR A 67 -10.450 0.028 1.659 1.00 1.71 C ATOM 1041 C THR A 67 -9.674 -0.999 0.830 1.00 1.39 C ATOM 1042 O THR A 67 -9.200 -0.701 -0.247 1.00 2.58 O ATOM 1043 CB THR A 67 -11.949 -0.278 1.583 1.00 2.75 C ATOM 1044 OG1 THR A 67 -12.183 -1.622 1.992 1.00 4.52 O ATOM 1045 CG2 THR A 67 -12.442 -0.080 0.147 1.00 3.21 C ATOM 0 H THR A 67 -10.770 1.657 0.318 1.00 1.41 H new ATOM 0 HA THR A 67 -10.117 -0.024 2.696 1.00 1.71 H new ATOM 0 HB THR A 67 -12.491 0.398 2.244 1.00 2.75 H new ATOM 0 HG1 THR A 67 -13.142 -1.816 1.945 1.00 4.52 H new ATOM 0 HG21 THR A 67 -13.509 -0.298 0.095 1.00 3.21 H new ATOM 0 HG22 THR A 67 -12.267 0.952 -0.159 1.00 3.21 H new ATOM 0 HG23 THR A 67 -11.901 -0.752 -0.519 1.00 3.21 H new ATOM 1053 N LYS A 68 -9.552 -2.208 1.336 1.00 1.52 N ATOM 1054 CA LYS A 68 -8.814 -3.304 0.616 1.00 1.24 C ATOM 1055 C LYS A 68 -7.299 -3.128 0.788 1.00 0.96 C ATOM 1056 O LYS A 68 -6.670 -3.862 1.527 1.00 1.03 O ATOM 1057 CB LYS A 68 -9.177 -3.334 -0.879 1.00 1.33 C ATOM 1058 CG LYS A 68 -9.111 -4.775 -1.388 1.00 2.42 C ATOM 1059 CD LYS A 68 -10.337 -5.549 -0.900 1.00 2.38 C ATOM 1060 CE LYS A 68 -10.137 -7.043 -1.163 1.00 3.73 C ATOM 1061 NZ LYS A 68 -10.938 -7.831 -0.184 1.00 4.55 N ATOM 0 H LYS A 68 -9.941 -2.487 2.237 1.00 1.52 H new ATOM 0 HA LYS A 68 -9.115 -4.255 1.056 1.00 1.24 H new ATOM 0 HB2 LYS A 68 -10.177 -2.929 -1.030 1.00 1.33 H new ATOM 0 HB3 LYS A 68 -8.489 -2.705 -1.444 1.00 1.33 H new ATOM 0 HG2 LYS A 68 -9.072 -4.785 -2.477 1.00 2.42 H new ATOM 0 HG3 LYS A 68 -8.200 -5.256 -1.032 1.00 2.42 H new ATOM 0 HD2 LYS A 68 -10.490 -5.374 0.165 1.00 2.38 H new ATOM 0 HD3 LYS A 68 -11.231 -5.195 -1.413 1.00 2.38 H new ATOM 0 HE2 LYS A 68 -10.442 -7.288 -2.180 1.00 3.73 H new ATOM 0 HE3 LYS A 68 -9.081 -7.300 -1.076 1.00 3.73 H new ATOM 0 HZ1 LYS A 68 -10.803 -8.847 -0.362 1.00 4.55 H new ATOM 0 HZ2 LYS A 68 -10.626 -7.604 0.782 1.00 4.55 H new ATOM 0 HZ3 LYS A 68 -11.945 -7.593 -0.288 1.00 4.55 H new ATOM 1075 N ILE A 69 -6.702 -2.172 0.115 1.00 0.78 N ATOM 1076 CA ILE A 69 -5.229 -1.968 0.248 1.00 0.59 C ATOM 1077 C ILE A 69 -4.899 -1.519 1.672 1.00 0.53 C ATOM 1078 O ILE A 69 -3.970 -2.012 2.283 1.00 0.58 O ATOM 1079 CB ILE A 69 -4.763 -0.896 -0.746 1.00 0.55 C ATOM 1080 CG1 ILE A 69 -5.193 -1.286 -2.169 1.00 0.65 C ATOM 1081 CG2 ILE A 69 -3.235 -0.754 -0.685 1.00 0.79 C ATOM 1082 CD1 ILE A 69 -4.590 -2.642 -2.558 1.00 2.18 C ATOM 0 H ILE A 69 -7.173 -1.527 -0.519 1.00 0.78 H new ATOM 0 HA ILE A 69 -4.717 -2.906 0.035 1.00 0.59 H new ATOM 0 HB ILE A 69 -5.219 0.058 -0.482 1.00 0.55 H new ATOM 0 HG12 ILE A 69 -6.280 -1.335 -2.227 1.00 0.65 H new ATOM 0 HG13 ILE A 69 -4.870 -0.521 -2.876 1.00 0.65 H new ATOM 0 HG21 ILE A 69 -2.912 0.009 -1.393 1.00 0.79 H new ATOM 0 HG22 ILE A 69 -2.937 -0.463 0.322 1.00 0.79 H new ATOM 0 HG23 ILE A 69 -2.771 -1.706 -0.941 1.00 0.79 H new ATOM 0 HD11 ILE A 69 -4.904 -2.904 -3.568 1.00 2.18 H new ATOM 0 HD12 ILE A 69 -3.502 -2.581 -2.521 1.00 2.18 H new ATOM 0 HD13 ILE A 69 -4.934 -3.407 -1.862 1.00 2.18 H new ATOM 1094 N ALA A 70 -5.653 -0.587 2.208 1.00 0.55 N ATOM 1095 CA ALA A 70 -5.385 -0.100 3.599 1.00 0.57 C ATOM 1096 C ALA A 70 -5.349 -1.282 4.576 1.00 0.60 C ATOM 1097 O ALA A 70 -4.717 -1.218 5.613 1.00 0.67 O ATOM 1098 CB ALA A 70 -6.485 0.876 4.019 1.00 0.68 C ATOM 0 H ALA A 70 -6.443 -0.142 1.741 1.00 0.55 H new ATOM 0 HA ALA A 70 -4.419 0.405 3.618 1.00 0.57 H new ATOM 0 HB1 ALA A 70 -6.290 1.230 5.031 1.00 0.68 H new ATOM 0 HB2 ALA A 70 -6.500 1.724 3.334 1.00 0.68 H new ATOM 0 HB3 ALA A 70 -7.450 0.370 3.991 1.00 0.68 H new ATOM 1104 N GLU A 71 -6.015 -2.362 4.246 1.00 0.67 N ATOM 1105 CA GLU A 71 -6.013 -3.552 5.144 1.00 0.75 C ATOM 1106 C GLU A 71 -4.588 -4.103 5.231 1.00 0.65 C ATOM 1107 O GLU A 71 -4.090 -4.394 6.302 1.00 0.70 O ATOM 1108 CB GLU A 71 -6.943 -4.625 4.574 1.00 0.94 C ATOM 1109 CG GLU A 71 -7.561 -5.427 5.720 1.00 1.46 C ATOM 1110 CD GLU A 71 -8.022 -6.790 5.197 1.00 2.49 C ATOM 1111 OE1 GLU A 71 -7.186 -7.525 4.698 1.00 3.67 O ATOM 1112 OE2 GLU A 71 -9.203 -7.073 5.305 1.00 3.14 O ATOM 0 H GLU A 71 -6.560 -2.468 3.391 1.00 0.67 H new ATOM 0 HA GLU A 71 -6.361 -3.267 6.137 1.00 0.75 H new ATOM 0 HB2 GLU A 71 -7.728 -4.161 3.977 1.00 0.94 H new ATOM 0 HB3 GLU A 71 -6.387 -5.288 3.911 1.00 0.94 H new ATOM 0 HG2 GLU A 71 -6.832 -5.560 6.520 1.00 1.46 H new ATOM 0 HG3 GLU A 71 -8.405 -4.884 6.145 1.00 1.46 H new ATOM 1119 N LYS A 72 -3.930 -4.236 4.107 1.00 0.66 N ATOM 1120 CA LYS A 72 -2.533 -4.757 4.107 1.00 0.74 C ATOM 1121 C LYS A 72 -1.617 -3.734 4.784 1.00 0.67 C ATOM 1122 O LYS A 72 -0.635 -4.086 5.410 1.00 0.79 O ATOM 1123 CB LYS A 72 -2.069 -4.981 2.666 1.00 0.90 C ATOM 1124 CG LYS A 72 -1.124 -6.184 2.614 1.00 1.95 C ATOM 1125 CD LYS A 72 -1.942 -7.475 2.551 1.00 2.30 C ATOM 1126 CE LYS A 72 -0.998 -8.677 2.509 1.00 3.29 C ATOM 1127 NZ LYS A 72 -1.666 -9.811 1.811 1.00 3.25 N ATOM 0 H LYS A 72 -4.304 -4.005 3.187 1.00 0.66 H new ATOM 0 HA LYS A 72 -2.495 -5.702 4.649 1.00 0.74 H new ATOM 0 HB2 LYS A 72 -2.929 -5.153 2.019 1.00 0.90 H new ATOM 0 HB3 LYS A 72 -1.562 -4.091 2.294 1.00 0.90 H new ATOM 0 HG2 LYS A 72 -0.473 -6.111 1.743 1.00 1.95 H new ATOM 0 HG3 LYS A 72 -0.480 -6.192 3.493 1.00 1.95 H new ATOM 0 HD2 LYS A 72 -2.598 -7.545 3.419 1.00 2.30 H new ATOM 0 HD3 LYS A 72 -2.581 -7.470 1.668 1.00 2.30 H new ATOM 0 HE2 LYS A 72 -0.076 -8.411 1.992 1.00 3.29 H new ATOM 0 HE3 LYS A 72 -0.722 -8.971 3.522 1.00 3.29 H new ATOM 0 HZ1 LYS A 72 -1.023 -10.628 1.783 1.00 3.25 H new ATOM 0 HZ2 LYS A 72 -2.534 -10.070 2.322 1.00 3.25 H new ATOM 0 HZ3 LYS A 72 -1.908 -9.527 0.840 1.00 3.25 H new ATOM 1141 N ILE A 73 -1.941 -2.469 4.669 1.00 0.60 N ATOM 1142 CA ILE A 73 -1.103 -1.412 5.310 1.00 0.67 C ATOM 1143 C ILE A 73 -1.130 -1.611 6.829 1.00 0.75 C ATOM 1144 O ILE A 73 -0.137 -1.429 7.510 1.00 0.92 O ATOM 1145 CB ILE A 73 -1.666 -0.028 4.959 1.00 0.73 C ATOM 1146 CG1 ILE A 73 -1.753 0.132 3.432 1.00 0.81 C ATOM 1147 CG2 ILE A 73 -0.760 1.065 5.533 1.00 0.91 C ATOM 1148 CD1 ILE A 73 -0.361 0.011 2.797 1.00 0.92 C ATOM 0 H ILE A 73 -2.753 -2.124 4.157 1.00 0.60 H new ATOM 0 HA ILE A 73 -0.077 -1.482 4.948 1.00 0.67 H new ATOM 0 HB ILE A 73 -2.663 0.065 5.390 1.00 0.73 H new ATOM 0 HG12 ILE A 73 -2.415 -0.629 3.018 1.00 0.81 H new ATOM 0 HG13 ILE A 73 -2.188 1.101 3.186 1.00 0.81 H new ATOM 0 HG21 ILE A 73 -1.166 2.044 5.280 1.00 0.91 H new ATOM 0 HG22 ILE A 73 -0.708 0.963 6.617 1.00 0.91 H new ATOM 0 HG23 ILE A 73 0.240 0.967 5.111 1.00 0.91 H new ATOM 0 HD11 ILE A 73 -0.443 0.127 1.716 1.00 0.92 H new ATOM 0 HD12 ILE A 73 0.290 0.788 3.197 1.00 0.92 H new ATOM 0 HD13 ILE A 73 0.060 -0.968 3.026 1.00 0.92 H new ATOM 1160 N ASP A 74 -2.265 -1.996 7.358 1.00 0.75 N ATOM 1161 CA ASP A 74 -2.375 -2.222 8.827 1.00 0.89 C ATOM 1162 C ASP A 74 -1.637 -3.509 9.199 1.00 0.93 C ATOM 1163 O ASP A 74 -1.129 -3.647 10.296 1.00 1.10 O ATOM 1164 CB ASP A 74 -3.850 -2.347 9.215 1.00 0.91 C ATOM 1165 CG ASP A 74 -4.548 -1.001 9.010 1.00 2.11 C ATOM 1166 OD1 ASP A 74 -3.916 0.014 9.253 1.00 2.83 O ATOM 1167 OD2 ASP A 74 -5.701 -1.009 8.612 1.00 3.37 O ATOM 0 H ASP A 74 -3.122 -2.163 6.831 1.00 0.75 H new ATOM 0 HA ASP A 74 -1.931 -1.381 9.360 1.00 0.89 H new ATOM 0 HB2 ASP A 74 -4.332 -3.115 8.610 1.00 0.91 H new ATOM 0 HB3 ASP A 74 -3.938 -2.659 10.256 1.00 0.91 H new ATOM 1172 N GLU A 75 -1.566 -4.453 8.288 1.00 0.88 N ATOM 1173 CA GLU A 75 -0.852 -5.735 8.579 1.00 1.06 C ATOM 1174 C GLU A 75 0.608 -5.428 8.921 1.00 1.26 C ATOM 1175 O GLU A 75 1.182 -6.012 9.821 1.00 1.47 O ATOM 1176 CB GLU A 75 -0.911 -6.645 7.350 1.00 1.10 C ATOM 1177 CG GLU A 75 -1.047 -8.102 7.798 1.00 1.50 C ATOM 1178 CD GLU A 75 0.340 -8.742 7.883 1.00 3.04 C ATOM 1179 OE1 GLU A 75 0.878 -9.084 6.843 1.00 3.74 O ATOM 1180 OE2 GLU A 75 0.841 -8.879 8.987 1.00 4.49 O ATOM 0 H GLU A 75 -1.973 -4.389 7.355 1.00 0.88 H new ATOM 0 HA GLU A 75 -1.328 -6.238 9.421 1.00 1.06 H new ATOM 0 HB2 GLU A 75 -1.755 -6.367 6.719 1.00 1.10 H new ATOM 0 HB3 GLU A 75 -0.010 -6.521 6.749 1.00 1.10 H new ATOM 0 HG2 GLU A 75 -1.541 -8.150 8.768 1.00 1.50 H new ATOM 0 HG3 GLU A 75 -1.671 -8.653 7.094 1.00 1.50 H new ATOM 1187 N PHE A 76 1.201 -4.498 8.215 1.00 1.25 N ATOM 1188 CA PHE A 76 2.616 -4.125 8.499 1.00 1.50 C ATOM 1189 C PHE A 76 2.686 -3.489 9.875 1.00 1.60 C ATOM 1190 O PHE A 76 3.596 -3.732 10.645 1.00 1.80 O ATOM 1191 CB PHE A 76 3.109 -3.118 7.454 1.00 1.65 C ATOM 1192 CG PHE A 76 2.835 -3.639 6.063 1.00 1.25 C ATOM 1193 CD1 PHE A 76 3.269 -4.918 5.691 1.00 1.95 C ATOM 1194 CD2 PHE A 76 2.145 -2.840 5.144 1.00 2.20 C ATOM 1195 CE1 PHE A 76 3.013 -5.397 4.401 1.00 2.37 C ATOM 1196 CE2 PHE A 76 1.889 -3.319 3.854 1.00 2.12 C ATOM 1197 CZ PHE A 76 2.323 -4.597 3.482 1.00 1.75 C ATOM 0 H PHE A 76 0.763 -3.981 7.453 1.00 1.25 H new ATOM 0 HA PHE A 76 3.243 -5.016 8.462 1.00 1.50 H new ATOM 0 HB2 PHE A 76 2.610 -2.160 7.597 1.00 1.65 H new ATOM 0 HB3 PHE A 76 4.177 -2.943 7.582 1.00 1.65 H new ATOM 0 HD1 PHE A 76 3.801 -5.535 6.400 1.00 1.95 H new ATOM 0 HD2 PHE A 76 1.810 -1.854 5.430 1.00 2.20 H new ATOM 0 HE1 PHE A 76 3.347 -6.383 4.115 1.00 2.37 H new ATOM 0 HE2 PHE A 76 1.356 -2.702 3.145 1.00 2.12 H new ATOM 0 HZ PHE A 76 2.126 -4.966 2.486 1.00 1.75 H new ATOM 1207 N LEU A 77 1.736 -2.657 10.170 1.00 1.55 N ATOM 1208 CA LEU A 77 1.720 -1.956 11.481 1.00 1.77 C ATOM 1209 C LEU A 77 0.892 -2.744 12.505 1.00 1.69 C ATOM 1210 O LEU A 77 0.487 -2.211 13.520 1.00 2.02 O ATOM 1211 CB LEU A 77 1.128 -0.559 11.275 1.00 1.92 C ATOM 1212 CG LEU A 77 1.829 0.123 10.087 1.00 1.93 C ATOM 1213 CD1 LEU A 77 0.812 0.911 9.271 1.00 2.85 C ATOM 1214 CD2 LEU A 77 2.918 1.057 10.605 1.00 3.01 C ATOM 0 H LEU A 77 0.958 -2.428 9.552 1.00 1.55 H new ATOM 0 HA LEU A 77 2.736 -1.875 11.868 1.00 1.77 H new ATOM 0 HB2 LEU A 77 0.057 -0.630 11.087 1.00 1.92 H new ATOM 0 HB3 LEU A 77 1.254 0.038 12.178 1.00 1.92 H new ATOM 0 HG LEU A 77 2.282 -0.636 9.450 1.00 1.93 H new ATOM 0 HD11 LEU A 77 1.313 1.392 8.431 1.00 2.85 H new ATOM 0 HD12 LEU A 77 0.044 0.235 8.896 1.00 2.85 H new ATOM 0 HD13 LEU A 77 0.350 1.671 9.901 1.00 2.85 H new ATOM 0 HD21 LEU A 77 3.414 1.540 9.763 1.00 3.01 H new ATOM 0 HD22 LEU A 77 2.471 1.816 11.247 1.00 3.01 H new ATOM 0 HD23 LEU A 77 3.648 0.483 11.176 1.00 3.01 H new ATOM 1226 N ALA A 78 0.638 -4.007 12.251 1.00 1.40 N ATOM 1227 CA ALA A 78 -0.159 -4.822 13.214 1.00 1.38 C ATOM 1228 C ALA A 78 0.783 -5.484 14.221 1.00 1.68 C ATOM 1229 O ALA A 78 0.552 -5.451 15.415 1.00 2.13 O ATOM 1230 CB ALA A 78 -0.932 -5.900 12.451 1.00 1.21 C ATOM 0 H ALA A 78 0.950 -4.505 11.417 1.00 1.40 H new ATOM 0 HA ALA A 78 -0.862 -4.178 13.743 1.00 1.38 H new ATOM 0 HB1 ALA A 78 -1.515 -6.496 13.154 1.00 1.21 H new ATOM 0 HB2 ALA A 78 -1.602 -5.428 11.733 1.00 1.21 H new ATOM 0 HB3 ALA A 78 -0.230 -6.545 11.922 1.00 1.21 H new