USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=12 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 -150:sc= 0.936 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= -3.61! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.921 K(o=-0.92,f=-1.6) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.325 K(o=-0.33,f=-1.3!) USER MOD Single : A 34 HIS : no HD1:sc= -0.71 K(o=-0.71,f=-2.7!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 111:sc= 0.872 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 30:sc= -0.899 USER MOD Single : A 41 LYS NZ :NH3+ -151:sc= -0.265 (180deg=-1.14!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : +bothHN:sc= -7.23! C(o=-7.2!,f=-15!) USER MOD Single : A 52 LYS NZ :NH3+ 162:sc= -0.0185 (180deg=-0.366) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0.0431 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot -56:sc= 0.986 USER MOD Single : A 68 LYS NZ :NH3+ 157:sc= -0.0572 (180deg=-0.839) USER MOD Single : A 72 LYS NZ :NH3+ -159:sc= -0.0163 (180deg=-0.213) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.753 1.581 7.524 1.00 1.88 N ATOM 203 CA GLY A 13 8.118 0.237 7.399 1.00 1.61 C ATOM 204 C GLY A 13 8.419 -0.354 6.021 1.00 1.30 C ATOM 205 O GLY A 13 9.361 0.033 5.356 1.00 2.54 O ATOM 0 HA2 GLY A 13 8.493 -0.426 8.179 1.00 1.61 H new ATOM 0 HA3 GLY A 13 7.041 0.319 7.542 1.00 1.61 H new ATOM 209 N GLY A 14 7.608 -1.280 5.590 1.00 1.53 N ATOM 210 CA GLY A 14 7.806 -1.907 4.253 1.00 1.17 C ATOM 211 C GLY A 14 6.541 -1.671 3.443 1.00 1.00 C ATOM 212 O GLY A 14 6.065 -2.537 2.732 1.00 1.18 O ATOM 0 H GLY A 14 6.807 -1.633 6.114 1.00 1.53 H new ATOM 0 HA2 GLY A 14 8.670 -1.472 3.750 1.00 1.17 H new ATOM 0 HA3 GLY A 14 8.001 -2.974 4.356 1.00 1.17 H new ATOM 216 N ILE A 15 5.987 -0.499 3.570 1.00 0.82 N ATOM 217 CA ILE A 15 4.739 -0.163 2.842 1.00 0.67 C ATOM 218 C ILE A 15 5.027 -0.005 1.360 1.00 0.55 C ATOM 219 O ILE A 15 4.547 -0.754 0.542 1.00 0.67 O ATOM 220 CB ILE A 15 4.191 1.165 3.353 1.00 0.58 C ATOM 221 CG1 ILE A 15 4.060 1.133 4.874 1.00 0.82 C ATOM 222 CG2 ILE A 15 2.820 1.418 2.734 1.00 0.61 C ATOM 223 CD1 ILE A 15 3.648 2.517 5.355 1.00 1.04 C ATOM 0 H ILE A 15 6.354 0.250 4.157 1.00 0.82 H new ATOM 0 HA ILE A 15 4.019 -0.965 3.003 1.00 0.67 H new ATOM 0 HB ILE A 15 4.878 1.963 3.072 1.00 0.58 H new ATOM 0 HG12 ILE A 15 3.319 0.392 5.174 1.00 0.82 H new ATOM 0 HG13 ILE A 15 5.006 0.840 5.329 1.00 0.82 H new ATOM 0 HG21 ILE A 15 2.426 2.367 3.098 1.00 0.61 H new ATOM 0 HG22 ILE A 15 2.912 1.456 1.649 1.00 0.61 H new ATOM 0 HG23 ILE A 15 2.141 0.612 3.013 1.00 0.61 H new ATOM 0 HD11 ILE A 15 3.550 2.511 6.441 1.00 1.04 H new ATOM 0 HD12 ILE A 15 4.406 3.244 5.063 1.00 1.04 H new ATOM 0 HD13 ILE A 15 2.693 2.789 4.906 1.00 1.04 H new ATOM 235 N THR A 16 5.781 0.997 1.013 1.00 0.48 N ATOM 236 CA THR A 16 6.073 1.247 -0.417 1.00 0.57 C ATOM 237 C THR A 16 6.770 0.026 -1.042 1.00 0.61 C ATOM 238 O THR A 16 6.701 -0.196 -2.233 1.00 0.69 O ATOM 239 CB THR A 16 6.979 2.476 -0.552 1.00 0.71 C ATOM 240 OG1 THR A 16 7.499 2.536 -1.875 1.00 0.91 O ATOM 241 CG2 THR A 16 8.134 2.396 0.454 1.00 0.79 C ATOM 0 H THR A 16 6.209 1.656 1.664 1.00 0.48 H new ATOM 0 HA THR A 16 5.133 1.425 -0.940 1.00 0.57 H new ATOM 0 HB THR A 16 6.396 3.374 -0.346 1.00 0.71 H new ATOM 0 HG1 THR A 16 8.380 2.966 -1.861 1.00 0.91 H new ATOM 0 HG21 THR A 16 8.770 3.275 0.348 1.00 0.79 H new ATOM 0 HG22 THR A 16 7.733 2.359 1.467 1.00 0.79 H new ATOM 0 HG23 THR A 16 8.721 1.498 0.263 1.00 0.79 H new ATOM 249 N ASP A 17 7.458 -0.754 -0.244 1.00 0.61 N ATOM 250 CA ASP A 17 8.182 -1.945 -0.790 1.00 0.69 C ATOM 251 C ASP A 17 7.257 -3.166 -0.867 1.00 0.63 C ATOM 252 O ASP A 17 6.849 -3.576 -1.936 1.00 0.74 O ATOM 253 CB ASP A 17 9.371 -2.270 0.117 1.00 0.88 C ATOM 254 CG ASP A 17 10.451 -1.200 -0.054 1.00 1.90 C ATOM 255 OD1 ASP A 17 11.090 -1.193 -1.093 1.00 2.59 O ATOM 256 OD2 ASP A 17 10.621 -0.407 0.858 1.00 3.04 O ATOM 0 H ASP A 17 7.550 -0.617 0.763 1.00 0.61 H new ATOM 0 HA ASP A 17 8.526 -1.709 -1.797 1.00 0.69 H new ATOM 0 HB2 ASP A 17 9.048 -2.312 1.157 1.00 0.88 H new ATOM 0 HB3 ASP A 17 9.774 -3.252 -0.132 1.00 0.88 H new ATOM 261 N MET A 18 6.950 -3.766 0.257 1.00 0.89 N ATOM 262 CA MET A 18 6.077 -4.988 0.265 1.00 1.01 C ATOM 263 C MET A 18 4.773 -4.740 -0.509 1.00 0.95 C ATOM 264 O MET A 18 4.158 -5.667 -1.010 1.00 1.06 O ATOM 265 CB MET A 18 5.753 -5.363 1.719 1.00 1.24 C ATOM 266 CG MET A 18 6.106 -6.832 1.967 1.00 1.51 C ATOM 267 SD MET A 18 5.156 -7.455 3.376 1.00 1.90 S ATOM 268 CE MET A 18 5.614 -9.197 3.204 1.00 2.31 C ATOM 0 H MET A 18 7.268 -3.462 1.177 1.00 0.89 H new ATOM 0 HA MET A 18 6.611 -5.804 -0.223 1.00 1.01 H new ATOM 0 HB2 MET A 18 6.313 -4.725 2.402 1.00 1.24 H new ATOM 0 HB3 MET A 18 4.695 -5.195 1.920 1.00 1.24 H new ATOM 0 HG2 MET A 18 5.888 -7.424 1.078 1.00 1.51 H new ATOM 0 HG3 MET A 18 7.174 -6.932 2.163 1.00 1.51 H new ATOM 0 HE1 MET A 18 5.130 -9.780 3.988 1.00 2.31 H new ATOM 0 HE2 MET A 18 5.293 -9.563 2.229 1.00 2.31 H new ATOM 0 HE3 MET A 18 6.696 -9.299 3.292 1.00 2.31 H new ATOM 278 N LEU A 19 4.355 -3.505 -0.625 1.00 0.85 N ATOM 279 CA LEU A 19 3.101 -3.209 -1.375 1.00 0.92 C ATOM 280 C LEU A 19 3.439 -3.168 -2.864 1.00 0.75 C ATOM 281 O LEU A 19 2.703 -3.668 -3.694 1.00 0.79 O ATOM 282 CB LEU A 19 2.514 -1.869 -0.921 1.00 1.07 C ATOM 283 CG LEU A 19 1.008 -1.844 -1.194 1.00 0.89 C ATOM 284 CD1 LEU A 19 0.409 -0.565 -0.608 1.00 1.49 C ATOM 285 CD2 LEU A 19 0.752 -1.878 -2.702 1.00 1.91 C ATOM 0 H LEU A 19 4.828 -2.691 -0.233 1.00 0.85 H new ATOM 0 HA LEU A 19 2.356 -3.981 -1.183 1.00 0.92 H new ATOM 0 HB2 LEU A 19 2.703 -1.720 0.142 1.00 1.07 H new ATOM 0 HB3 LEU A 19 3.002 -1.050 -1.449 1.00 1.07 H new ATOM 0 HG LEU A 19 0.544 -2.715 -0.731 1.00 0.89 H new ATOM 0 HD11 LEU A 19 -0.664 -0.544 -0.801 1.00 1.49 H new ATOM 0 HD12 LEU A 19 0.585 -0.540 0.467 1.00 1.49 H new ATOM 0 HD13 LEU A 19 0.878 0.302 -1.072 1.00 1.49 H new ATOM 0 HD21 LEU A 19 -0.322 -1.860 -2.889 1.00 1.91 H new ATOM 0 HD22 LEU A 19 1.217 -1.010 -3.170 1.00 1.91 H new ATOM 0 HD23 LEU A 19 1.179 -2.788 -3.123 1.00 1.91 H new ATOM 297 N VAL A 20 4.569 -2.598 -3.201 1.00 0.63 N ATOM 298 CA VAL A 20 4.989 -2.544 -4.630 1.00 0.63 C ATOM 299 C VAL A 20 5.390 -3.963 -5.095 1.00 0.60 C ATOM 300 O VAL A 20 5.551 -4.202 -6.275 1.00 0.73 O ATOM 301 CB VAL A 20 6.167 -1.551 -4.764 1.00 0.74 C ATOM 302 CG1 VAL A 20 6.924 -1.755 -6.082 1.00 0.81 C ATOM 303 CG2 VAL A 20 5.617 -0.124 -4.736 1.00 0.79 C ATOM 0 H VAL A 20 5.219 -2.167 -2.544 1.00 0.63 H new ATOM 0 HA VAL A 20 4.171 -2.199 -5.262 1.00 0.63 H new ATOM 0 HB VAL A 20 6.855 -1.724 -3.937 1.00 0.74 H new ATOM 0 HG11 VAL A 20 7.745 -1.041 -6.144 1.00 0.81 H new ATOM 0 HG12 VAL A 20 7.321 -2.769 -6.120 1.00 0.81 H new ATOM 0 HG13 VAL A 20 6.244 -1.600 -6.920 1.00 0.81 H new ATOM 0 HG21 VAL A 20 6.440 0.585 -4.830 1.00 0.79 H new ATOM 0 HG22 VAL A 20 4.922 0.015 -5.564 1.00 0.79 H new ATOM 0 HG23 VAL A 20 5.097 0.047 -3.794 1.00 0.79 H new ATOM 313 N GLU A 21 5.547 -4.900 -4.182 1.00 0.58 N ATOM 314 CA GLU A 21 5.925 -6.287 -4.586 1.00 0.73 C ATOM 315 C GLU A 21 4.665 -7.030 -5.034 1.00 0.70 C ATOM 316 O GLU A 21 4.614 -7.601 -6.110 1.00 0.74 O ATOM 317 CB GLU A 21 6.554 -7.014 -3.396 1.00 0.97 C ATOM 318 CG GLU A 21 7.618 -7.990 -3.900 1.00 1.46 C ATOM 319 CD GLU A 21 6.990 -9.370 -4.107 1.00 2.14 C ATOM 320 OE1 GLU A 21 5.966 -9.441 -4.766 1.00 3.43 O ATOM 321 OE2 GLU A 21 7.544 -10.333 -3.602 1.00 2.69 O ATOM 0 H GLU A 21 5.429 -4.759 -3.179 1.00 0.58 H new ATOM 0 HA GLU A 21 6.645 -6.252 -5.403 1.00 0.73 H new ATOM 0 HB2 GLU A 21 7.001 -6.294 -2.711 1.00 0.97 H new ATOM 0 HB3 GLU A 21 5.787 -7.551 -2.838 1.00 0.97 H new ATOM 0 HG2 GLU A 21 8.044 -7.629 -4.836 1.00 1.46 H new ATOM 0 HG3 GLU A 21 8.436 -8.055 -3.182 1.00 1.46 H new ATOM 328 N LEU A 22 3.637 -7.010 -4.219 1.00 0.86 N ATOM 329 CA LEU A 22 2.362 -7.694 -4.591 1.00 1.01 C ATOM 330 C LEU A 22 1.836 -7.041 -5.889 1.00 0.82 C ATOM 331 O LEU A 22 1.254 -7.697 -6.732 1.00 0.79 O ATOM 332 CB LEU A 22 1.393 -7.596 -3.369 1.00 1.59 C ATOM 333 CG LEU A 22 -0.079 -7.272 -3.718 1.00 1.05 C ATOM 334 CD1 LEU A 22 -0.202 -5.814 -4.166 1.00 2.06 C ATOM 335 CD2 LEU A 22 -0.614 -8.213 -4.809 1.00 1.57 C ATOM 0 H LEU A 22 3.628 -6.547 -3.310 1.00 0.86 H new ATOM 0 HA LEU A 22 2.483 -8.756 -4.806 1.00 1.01 H new ATOM 0 HB2 LEU A 22 1.421 -8.541 -2.827 1.00 1.59 H new ATOM 0 HB3 LEU A 22 1.766 -6.828 -2.691 1.00 1.59 H new ATOM 0 HG LEU A 22 -0.682 -7.423 -2.822 1.00 1.05 H new ATOM 0 HD11 LEU A 22 -1.242 -5.595 -4.410 1.00 2.06 H new ATOM 0 HD12 LEU A 22 0.128 -5.157 -3.361 1.00 2.06 H new ATOM 0 HD13 LEU A 22 0.419 -5.650 -5.046 1.00 2.06 H new ATOM 0 HD21 LEU A 22 -1.650 -7.960 -5.032 1.00 1.57 H new ATOM 0 HD22 LEU A 22 -0.012 -8.104 -5.711 1.00 1.57 H new ATOM 0 HD23 LEU A 22 -0.560 -9.244 -4.459 1.00 1.57 H new ATOM 347 N ALA A 23 2.082 -5.765 -6.063 1.00 0.89 N ATOM 348 CA ALA A 23 1.642 -5.074 -7.314 1.00 1.09 C ATOM 349 C ALA A 23 2.651 -5.387 -8.423 1.00 1.07 C ATOM 350 O ALA A 23 2.318 -5.403 -9.592 1.00 1.29 O ATOM 351 CB ALA A 23 1.583 -3.565 -7.080 1.00 1.49 C ATOM 0 H ALA A 23 2.569 -5.172 -5.391 1.00 0.89 H new ATOM 0 HA ALA A 23 0.650 -5.422 -7.602 1.00 1.09 H new ATOM 0 HB1 ALA A 23 1.262 -3.067 -7.995 1.00 1.49 H new ATOM 0 HB2 ALA A 23 0.874 -3.348 -6.281 1.00 1.49 H new ATOM 0 HB3 ALA A 23 2.571 -3.202 -6.797 1.00 1.49 H new ATOM 357 N ASN A 24 3.879 -5.672 -8.052 1.00 0.99 N ATOM 358 CA ASN A 24 4.914 -6.029 -9.060 1.00 1.29 C ATOM 359 C ASN A 24 4.651 -7.453 -9.581 1.00 1.31 C ATOM 360 O ASN A 24 5.317 -7.900 -10.494 1.00 1.64 O ATOM 361 CB ASN A 24 6.301 -5.967 -8.411 1.00 1.39 C ATOM 362 CG ASN A 24 6.966 -4.629 -8.743 1.00 2.69 C ATOM 363 OD1 ASN A 24 6.358 -3.586 -8.610 1.00 3.89 O ATOM 364 ND2 ASN A 24 8.198 -4.615 -9.173 1.00 3.16 N ATOM 0 H ASN A 24 4.204 -5.671 -7.085 1.00 0.99 H new ATOM 0 HA ASN A 24 4.872 -5.325 -9.891 1.00 1.29 H new ATOM 0 HB2 ASN A 24 6.213 -6.082 -7.331 1.00 1.39 H new ATOM 0 HB3 ASN A 24 6.919 -6.790 -8.770 1.00 1.39 H new ATOM 0 HD21 ASN A 24 8.650 -3.728 -9.397 1.00 3.16 H new ATOM 0 HD22 ASN A 24 8.709 -5.491 -9.285 1.00 3.16 H new ATOM 371 N PHE A 25 3.680 -8.160 -8.998 1.00 1.05 N ATOM 372 CA PHE A 25 3.309 -9.563 -9.414 1.00 1.18 C ATOM 373 C PHE A 25 3.585 -9.807 -10.905 1.00 1.45 C ATOM 374 O PHE A 25 4.149 -10.814 -11.288 1.00 1.78 O ATOM 375 CB PHE A 25 1.804 -9.736 -9.151 1.00 1.05 C ATOM 376 CG PHE A 25 1.571 -10.572 -7.916 1.00 1.08 C ATOM 377 CD1 PHE A 25 2.227 -10.261 -6.720 1.00 2.15 C ATOM 378 CD2 PHE A 25 0.683 -11.651 -7.967 1.00 1.96 C ATOM 379 CE1 PHE A 25 1.998 -11.032 -5.576 1.00 2.19 C ATOM 380 CE2 PHE A 25 0.451 -12.421 -6.824 1.00 2.14 C ATOM 381 CZ PHE A 25 1.108 -12.113 -5.626 1.00 1.45 C ATOM 0 H PHE A 25 3.117 -7.801 -8.227 1.00 1.05 H new ATOM 0 HA PHE A 25 3.908 -10.275 -8.847 1.00 1.18 H new ATOM 0 HB2 PHE A 25 1.337 -8.759 -9.028 1.00 1.05 H new ATOM 0 HB3 PHE A 25 1.331 -10.210 -10.011 1.00 1.05 H new ATOM 0 HD1 PHE A 25 2.910 -9.426 -6.680 1.00 2.15 H new ATOM 0 HD2 PHE A 25 0.176 -11.889 -8.890 1.00 1.96 H new ATOM 0 HE1 PHE A 25 2.507 -10.794 -4.654 1.00 2.19 H new ATOM 0 HE2 PHE A 25 -0.235 -13.254 -6.865 1.00 2.14 H new ATOM 0 HZ PHE A 25 0.929 -12.708 -4.742 1.00 1.45 H new ATOM 391 N GLU A 26 3.203 -8.874 -11.738 1.00 1.45 N ATOM 392 CA GLU A 26 3.447 -9.008 -13.212 1.00 1.76 C ATOM 393 C GLU A 26 2.997 -10.384 -13.729 1.00 1.82 C ATOM 394 O GLU A 26 3.506 -10.874 -14.720 1.00 2.20 O ATOM 395 CB GLU A 26 4.942 -8.833 -13.490 1.00 2.16 C ATOM 396 CG GLU A 26 5.282 -7.342 -13.534 1.00 3.18 C ATOM 397 CD GLU A 26 6.799 -7.161 -13.457 1.00 3.63 C ATOM 398 OE1 GLU A 26 7.380 -7.610 -12.484 1.00 4.05 O ATOM 399 OE2 GLU A 26 7.353 -6.574 -14.372 1.00 4.38 O ATOM 0 H GLU A 26 2.728 -8.015 -11.461 1.00 1.45 H new ATOM 0 HA GLU A 26 2.869 -8.241 -13.727 1.00 1.76 H new ATOM 0 HB2 GLU A 26 5.527 -9.328 -12.715 1.00 2.16 H new ATOM 0 HB3 GLU A 26 5.204 -9.305 -14.437 1.00 2.16 H new ATOM 0 HG2 GLU A 26 4.898 -6.898 -14.453 1.00 3.18 H new ATOM 0 HG3 GLU A 26 4.801 -6.824 -12.704 1.00 3.18 H new ATOM 406 N LYS A 27 2.051 -11.008 -13.069 1.00 1.62 N ATOM 407 CA LYS A 27 1.576 -12.349 -13.531 1.00 1.79 C ATOM 408 C LYS A 27 0.149 -12.593 -13.028 1.00 1.62 C ATOM 409 O LYS A 27 -0.809 -12.403 -13.754 1.00 1.73 O ATOM 410 CB LYS A 27 2.513 -13.436 -12.994 1.00 2.15 C ATOM 411 CG LYS A 27 3.759 -13.515 -13.879 1.00 3.35 C ATOM 412 CD LYS A 27 4.330 -14.933 -13.830 1.00 3.64 C ATOM 413 CE LYS A 27 3.749 -15.759 -14.979 1.00 3.88 C ATOM 414 NZ LYS A 27 4.562 -16.994 -15.162 1.00 4.51 N ATOM 0 H LYS A 27 1.589 -10.648 -12.234 1.00 1.62 H new ATOM 0 HA LYS A 27 1.578 -12.380 -14.621 1.00 1.79 H new ATOM 0 HB2 LYS A 27 2.797 -13.211 -11.966 1.00 2.15 H new ATOM 0 HB3 LYS A 27 2.001 -14.398 -12.980 1.00 2.15 H new ATOM 0 HG2 LYS A 27 3.507 -13.248 -14.905 1.00 3.35 H new ATOM 0 HG3 LYS A 27 4.506 -12.799 -13.538 1.00 3.35 H new ATOM 0 HD2 LYS A 27 5.417 -14.901 -13.905 1.00 3.64 H new ATOM 0 HD3 LYS A 27 4.090 -15.400 -12.875 1.00 3.64 H new ATOM 0 HE2 LYS A 27 2.713 -16.021 -14.765 1.00 3.88 H new ATOM 0 HE3 LYS A 27 3.746 -15.173 -15.898 1.00 3.88 H new ATOM 0 HZ1 LYS A 27 4.168 -17.556 -15.943 1.00 4.51 H new ATOM 0 HZ2 LYS A 27 5.544 -16.733 -15.384 1.00 4.51 H new ATOM 0 HZ3 LYS A 27 4.542 -17.555 -14.287 1.00 4.51 H new ATOM 428 N ASN A 28 -0.005 -13.007 -11.791 1.00 1.57 N ATOM 429 CA ASN A 28 -1.374 -13.257 -11.245 1.00 1.72 C ATOM 430 C ASN A 28 -2.172 -11.950 -11.274 1.00 1.58 C ATOM 431 O ASN A 28 -3.380 -11.953 -11.419 1.00 2.02 O ATOM 432 CB ASN A 28 -1.267 -13.767 -9.802 1.00 1.93 C ATOM 433 CG ASN A 28 -2.280 -14.890 -9.575 1.00 2.53 C ATOM 434 OD1 ASN A 28 -2.530 -15.686 -10.457 1.00 3.65 O ATOM 435 ND2 ASN A 28 -2.879 -14.990 -8.419 1.00 2.72 N ATOM 0 H ASN A 28 0.759 -13.182 -11.138 1.00 1.57 H new ATOM 0 HA ASN A 28 -1.881 -14.008 -11.852 1.00 1.72 H new ATOM 0 HB2 ASN A 28 -0.258 -14.130 -9.609 1.00 1.93 H new ATOM 0 HB3 ASN A 28 -1.452 -12.951 -9.103 1.00 1.93 H new ATOM 0 HD21 ASN A 28 -3.556 -15.736 -8.258 1.00 2.72 H new ATOM 0 HD22 ASN A 28 -2.670 -14.322 -7.677 1.00 2.72 H new ATOM 442 N VAL A 29 -1.498 -10.836 -11.145 1.00 1.23 N ATOM 443 CA VAL A 29 -2.197 -9.523 -11.172 1.00 1.32 C ATOM 444 C VAL A 29 -2.109 -8.933 -12.586 1.00 1.78 C ATOM 445 O VAL A 29 -2.984 -8.209 -13.020 1.00 2.68 O ATOM 446 CB VAL A 29 -1.539 -8.578 -10.161 1.00 1.07 C ATOM 447 CG1 VAL A 29 -2.331 -7.273 -10.081 1.00 1.28 C ATOM 448 CG2 VAL A 29 -1.533 -9.240 -8.784 1.00 1.07 C ATOM 0 H VAL A 29 -0.487 -10.783 -11.021 1.00 1.23 H new ATOM 0 HA VAL A 29 -3.246 -9.653 -10.905 1.00 1.32 H new ATOM 0 HB VAL A 29 -0.518 -8.366 -10.479 1.00 1.07 H new ATOM 0 HG11 VAL A 29 -1.859 -6.605 -9.361 1.00 1.28 H new ATOM 0 HG12 VAL A 29 -2.348 -6.797 -11.061 1.00 1.28 H new ATOM 0 HG13 VAL A 29 -3.352 -7.486 -9.764 1.00 1.28 H new ATOM 0 HG21 VAL A 29 -1.066 -8.571 -8.061 1.00 1.07 H new ATOM 0 HG22 VAL A 29 -2.558 -9.449 -8.476 1.00 1.07 H new ATOM 0 HG23 VAL A 29 -0.971 -10.173 -8.831 1.00 1.07 H new ATOM 496 N ILE A 33 -5.724 -7.672 -15.905 1.00 2.57 N ATOM 497 CA ILE A 33 -5.874 -6.687 -14.795 1.00 1.75 C ATOM 498 C ILE A 33 -7.294 -6.681 -14.221 1.00 2.25 C ATOM 499 O ILE A 33 -8.270 -6.494 -14.921 1.00 3.49 O ATOM 500 CB ILE A 33 -5.513 -5.274 -15.277 1.00 2.71 C ATOM 501 CG1 ILE A 33 -4.205 -5.273 -16.103 1.00 3.26 C ATOM 502 CG2 ILE A 33 -5.332 -4.376 -14.053 1.00 3.58 C ATOM 503 CD1 ILE A 33 -3.099 -6.052 -15.380 1.00 2.90 C ATOM 0 HA ILE A 33 -5.189 -6.992 -14.004 1.00 1.75 H new ATOM 0 HB ILE A 33 -6.316 -4.908 -15.917 1.00 2.71 H new ATOM 0 HG12 ILE A 33 -4.388 -5.717 -17.081 1.00 3.26 H new ATOM 0 HG13 ILE A 33 -3.880 -4.247 -16.275 1.00 3.26 H new ATOM 0 HG21 ILE A 33 -5.075 -3.367 -14.377 1.00 3.58 H new ATOM 0 HG22 ILE A 33 -6.260 -4.348 -13.482 1.00 3.58 H new ATOM 0 HG23 ILE A 33 -4.532 -4.771 -13.427 1.00 3.58 H new ATOM 0 HD11 ILE A 33 -2.190 -6.036 -15.981 1.00 2.90 H new ATOM 0 HD12 ILE A 33 -2.902 -5.590 -14.412 1.00 2.90 H new ATOM 0 HD13 ILE A 33 -3.418 -7.084 -15.232 1.00 2.90 H new ATOM 515 N HIS A 34 -7.390 -6.865 -12.934 1.00 2.10 N ATOM 516 CA HIS A 34 -8.717 -6.857 -12.243 1.00 2.76 C ATOM 517 C HIS A 34 -8.602 -5.920 -11.036 1.00 2.22 C ATOM 518 O HIS A 34 -9.451 -5.082 -10.799 1.00 2.72 O ATOM 519 CB HIS A 34 -9.137 -8.274 -11.758 1.00 3.71 C ATOM 520 CG HIS A 34 -8.120 -9.324 -12.128 1.00 4.16 C ATOM 521 ND1 HIS A 34 -6.795 -9.236 -11.739 1.00 4.52 N ATOM 522 CD2 HIS A 34 -8.221 -10.485 -12.854 1.00 5.04 C ATOM 523 CE1 HIS A 34 -6.156 -10.309 -12.229 1.00 5.37 C ATOM 524 NE2 HIS A 34 -6.978 -11.107 -12.917 1.00 5.66 N ATOM 0 H HIS A 34 -6.593 -7.024 -12.318 1.00 2.10 H new ATOM 0 HA HIS A 34 -9.480 -6.521 -12.946 1.00 2.76 H new ATOM 0 HB2 HIS A 34 -9.268 -8.262 -10.676 1.00 3.71 H new ATOM 0 HB3 HIS A 34 -10.102 -8.535 -12.193 1.00 3.71 H new ATOM 0 HD2 HIS A 34 -9.127 -10.859 -13.307 1.00 5.04 H new ATOM 0 HE1 HIS A 34 -5.104 -10.504 -12.085 1.00 5.37 H new ATOM 0 HE2 HIS A 34 -6.745 -11.982 -13.386 1.00 5.66 H new ATOM 532 N LYS A 35 -7.537 -6.054 -10.285 1.00 1.67 N ATOM 533 CA LYS A 35 -7.323 -5.177 -9.099 1.00 1.30 C ATOM 534 C LYS A 35 -5.858 -4.716 -9.068 1.00 1.02 C ATOM 535 O LYS A 35 -5.327 -4.381 -8.026 1.00 0.97 O ATOM 536 CB LYS A 35 -7.645 -5.958 -7.820 1.00 1.14 C ATOM 537 CG LYS A 35 -6.815 -7.249 -7.771 1.00 2.47 C ATOM 538 CD LYS A 35 -7.717 -8.435 -7.419 1.00 2.80 C ATOM 539 CE LYS A 35 -7.092 -9.728 -7.945 1.00 4.36 C ATOM 540 NZ LYS A 35 -7.711 -10.896 -7.256 1.00 4.85 N ATOM 0 H LYS A 35 -6.801 -6.741 -10.447 1.00 1.67 H new ATOM 0 HA LYS A 35 -7.977 -4.307 -9.163 1.00 1.30 H new ATOM 0 HB2 LYS A 35 -7.430 -5.344 -6.945 1.00 1.14 H new ATOM 0 HB3 LYS A 35 -8.708 -6.198 -7.788 1.00 1.14 H new ATOM 0 HG2 LYS A 35 -6.335 -7.420 -8.734 1.00 2.47 H new ATOM 0 HG3 LYS A 35 -6.020 -7.153 -7.031 1.00 2.47 H new ATOM 0 HD2 LYS A 35 -7.849 -8.496 -6.339 1.00 2.80 H new ATOM 0 HD3 LYS A 35 -8.706 -8.294 -7.854 1.00 2.80 H new ATOM 0 HE2 LYS A 35 -7.243 -9.806 -9.022 1.00 4.36 H new ATOM 0 HE3 LYS A 35 -6.016 -9.720 -7.774 1.00 4.36 H new ATOM 0 HZ1 LYS A 35 -7.286 -11.775 -7.614 1.00 4.85 H new ATOM 0 HZ2 LYS A 35 -7.545 -10.823 -6.232 1.00 4.85 H new ATOM 0 HZ3 LYS A 35 -8.734 -10.906 -7.441 1.00 4.85 H new ATOM 554 N TYR A 36 -5.202 -4.701 -10.206 1.00 0.96 N ATOM 555 CA TYR A 36 -3.775 -4.264 -10.260 1.00 0.79 C ATOM 556 C TYR A 36 -3.669 -2.801 -9.824 1.00 0.61 C ATOM 557 O TYR A 36 -2.799 -2.440 -9.059 1.00 0.64 O ATOM 558 CB TYR A 36 -3.262 -4.407 -11.697 1.00 0.97 C ATOM 559 CG TYR A 36 -1.756 -4.270 -11.733 1.00 0.91 C ATOM 560 CD1 TYR A 36 -1.155 -3.028 -11.490 1.00 1.91 C ATOM 561 CD2 TYR A 36 -0.962 -5.387 -12.017 1.00 2.07 C ATOM 562 CE1 TYR A 36 0.239 -2.907 -11.529 1.00 2.01 C ATOM 563 CE2 TYR A 36 0.432 -5.265 -12.056 1.00 2.36 C ATOM 564 CZ TYR A 36 1.032 -4.025 -11.812 1.00 1.58 C ATOM 565 OH TYR A 36 2.406 -3.905 -11.850 1.00 2.04 O ATOM 0 H TYR A 36 -5.600 -4.975 -11.104 1.00 0.96 H new ATOM 0 HA TYR A 36 -3.177 -4.883 -9.591 1.00 0.79 H new ATOM 0 HB2 TYR A 36 -3.556 -5.376 -12.100 1.00 0.97 H new ATOM 0 HB3 TYR A 36 -3.718 -3.647 -12.331 1.00 0.97 H new ATOM 0 HD1 TYR A 36 -1.767 -2.165 -11.273 1.00 1.91 H new ATOM 0 HD2 TYR A 36 -1.425 -6.344 -12.206 1.00 2.07 H new ATOM 0 HE1 TYR A 36 0.703 -1.950 -11.341 1.00 2.01 H new ATOM 0 HE2 TYR A 36 1.044 -6.128 -12.274 1.00 2.36 H new ATOM 0 HH TYR A 36 2.797 -4.380 -11.087 1.00 2.04 H new ATOM 575 N ASN A 37 -4.542 -1.958 -10.315 1.00 0.62 N ATOM 576 CA ASN A 37 -4.494 -0.509 -9.941 1.00 0.60 C ATOM 577 C ASN A 37 -4.836 -0.324 -8.454 1.00 0.66 C ATOM 578 O ASN A 37 -4.621 0.732 -7.893 1.00 0.79 O ATOM 579 CB ASN A 37 -5.503 0.266 -10.791 1.00 0.70 C ATOM 580 CG ASN A 37 -4.893 0.565 -12.162 1.00 1.69 C ATOM 581 OD1 ASN A 37 -4.307 1.610 -12.364 1.00 2.82 O ATOM 582 ND2 ASN A 37 -5.007 -0.315 -13.119 1.00 2.70 N ATOM 0 H ASN A 37 -5.289 -2.211 -10.961 1.00 0.62 H new ATOM 0 HA ASN A 37 -3.487 -0.133 -10.120 1.00 0.60 H new ATOM 0 HB2 ASN A 37 -6.418 -0.314 -10.907 1.00 0.70 H new ATOM 0 HB3 ASN A 37 -5.776 1.196 -10.292 1.00 0.70 H new ATOM 0 HD21 ASN A 37 -4.604 -0.126 -14.037 1.00 2.70 H new ATOM 0 HD22 ASN A 37 -5.499 -1.192 -12.949 1.00 2.70 H new ATOM 589 N ALA A 38 -5.371 -1.336 -7.815 1.00 0.74 N ATOM 590 CA ALA A 38 -5.730 -1.219 -6.371 1.00 0.94 C ATOM 591 C ALA A 38 -4.469 -1.012 -5.530 1.00 0.90 C ATOM 592 O ALA A 38 -4.332 -0.043 -4.805 1.00 0.89 O ATOM 593 CB ALA A 38 -6.402 -2.519 -5.922 1.00 1.11 C ATOM 0 H ALA A 38 -5.575 -2.242 -8.236 1.00 0.74 H new ATOM 0 HA ALA A 38 -6.401 -0.370 -6.238 1.00 0.94 H new ATOM 0 HB1 ALA A 38 -6.669 -2.445 -4.868 1.00 1.11 H new ATOM 0 HB2 ALA A 38 -7.302 -2.686 -6.513 1.00 1.11 H new ATOM 0 HB3 ALA A 38 -5.714 -3.352 -6.065 1.00 1.11 H new ATOM 599 N TYR A 39 -3.564 -1.941 -5.615 1.00 1.00 N ATOM 600 CA TYR A 39 -2.301 -1.863 -4.811 1.00 1.09 C ATOM 601 C TYR A 39 -1.296 -0.953 -5.510 1.00 1.07 C ATOM 602 O TYR A 39 -0.449 -0.356 -4.881 1.00 1.12 O ATOM 603 CB TYR A 39 -1.668 -3.260 -4.651 1.00 1.24 C ATOM 604 CG TYR A 39 -2.726 -4.345 -4.690 1.00 1.25 C ATOM 605 CD1 TYR A 39 -3.465 -4.644 -3.544 1.00 2.64 C ATOM 606 CD2 TYR A 39 -2.964 -5.039 -5.881 1.00 1.93 C ATOM 607 CE1 TYR A 39 -4.445 -5.640 -3.587 1.00 2.63 C ATOM 608 CE2 TYR A 39 -3.944 -6.033 -5.928 1.00 1.97 C ATOM 609 CZ TYR A 39 -4.687 -6.335 -4.780 1.00 1.28 C ATOM 610 OH TYR A 39 -5.656 -7.317 -4.821 1.00 1.31 O ATOM 0 H TYR A 39 -3.640 -2.764 -6.213 1.00 1.00 H new ATOM 0 HA TYR A 39 -2.551 -1.464 -3.828 1.00 1.09 H new ATOM 0 HB2 TYR A 39 -0.942 -3.427 -5.446 1.00 1.24 H new ATOM 0 HB3 TYR A 39 -1.125 -3.311 -3.707 1.00 1.24 H new ATOM 0 HD1 TYR A 39 -3.280 -4.107 -2.626 1.00 2.64 H new ATOM 0 HD2 TYR A 39 -2.389 -4.806 -6.765 1.00 1.93 H new ATOM 0 HE1 TYR A 39 -5.016 -5.874 -2.701 1.00 2.63 H new ATOM 0 HE2 TYR A 39 -4.128 -6.568 -6.848 1.00 1.97 H new ATOM 0 HH TYR A 39 -6.364 -7.105 -4.178 1.00 1.31 H new ATOM 620 N ARG A 40 -1.379 -0.850 -6.806 1.00 1.09 N ATOM 621 CA ARG A 40 -0.429 0.014 -7.555 1.00 1.14 C ATOM 622 C ARG A 40 -0.621 1.471 -7.125 1.00 1.06 C ATOM 623 O ARG A 40 0.331 2.204 -6.922 1.00 1.12 O ATOM 624 CB ARG A 40 -0.711 -0.134 -9.050 1.00 1.20 C ATOM 625 CG ARG A 40 0.531 0.261 -9.854 1.00 1.44 C ATOM 626 CD ARG A 40 0.736 1.775 -9.778 1.00 1.38 C ATOM 627 NE ARG A 40 1.438 2.249 -11.011 1.00 1.71 N ATOM 628 CZ ARG A 40 1.473 3.527 -11.334 1.00 2.83 C ATOM 629 NH1 ARG A 40 0.880 4.439 -10.597 1.00 4.20 N ATOM 630 NH2 ARG A 40 2.109 3.895 -12.412 1.00 3.38 N ATOM 0 H ARG A 40 -2.070 -1.331 -7.382 1.00 1.09 H new ATOM 0 HA ARG A 40 0.599 -0.282 -7.346 1.00 1.14 H new ATOM 0 HB2 ARG A 40 -0.990 -1.163 -9.277 1.00 1.20 H new ATOM 0 HB3 ARG A 40 -1.555 0.495 -9.334 1.00 1.20 H new ATOM 0 HG2 ARG A 40 1.408 -0.254 -9.463 1.00 1.44 H new ATOM 0 HG3 ARG A 40 0.417 -0.048 -10.893 1.00 1.44 H new ATOM 0 HD2 ARG A 40 -0.226 2.278 -9.679 1.00 1.38 H new ATOM 0 HD3 ARG A 40 1.321 2.029 -8.894 1.00 1.38 H new ATOM 0 HE ARG A 40 1.900 1.569 -11.615 1.00 1.71 H new ATOM 0 HH11 ARG A 40 0.378 4.165 -9.753 1.00 4.20 H new ATOM 0 HH12 ARG A 40 0.922 5.421 -10.869 1.00 4.20 H new ATOM 0 HH21 ARG A 40 2.572 3.197 -12.994 1.00 3.38 H new ATOM 0 HH22 ARG A 40 2.143 4.881 -12.673 1.00 3.38 H new ATOM 644 N LYS A 41 -1.850 1.893 -6.978 1.00 0.97 N ATOM 645 CA LYS A 41 -2.124 3.298 -6.559 1.00 0.92 C ATOM 646 C LYS A 41 -1.746 3.485 -5.088 1.00 0.81 C ATOM 647 O LYS A 41 -1.231 4.518 -4.701 1.00 0.77 O ATOM 648 CB LYS A 41 -3.611 3.606 -6.744 1.00 0.95 C ATOM 649 CG LYS A 41 -3.823 5.120 -6.725 1.00 1.51 C ATOM 650 CD LYS A 41 -5.321 5.427 -6.667 1.00 2.20 C ATOM 651 CE LYS A 41 -5.904 5.398 -8.081 1.00 2.46 C ATOM 652 NZ LYS A 41 -5.263 6.463 -8.904 1.00 2.71 N ATOM 0 H LYS A 41 -2.680 1.320 -7.131 1.00 0.97 H new ATOM 0 HA LYS A 41 -1.531 3.976 -7.172 1.00 0.92 H new ATOM 0 HB2 LYS A 41 -3.965 3.190 -7.687 1.00 0.95 H new ATOM 0 HB3 LYS A 41 -4.192 3.136 -5.950 1.00 0.95 H new ATOM 0 HG2 LYS A 41 -3.318 5.557 -5.864 1.00 1.51 H new ATOM 0 HG3 LYS A 41 -3.383 5.570 -7.615 1.00 1.51 H new ATOM 0 HD2 LYS A 41 -5.829 4.696 -6.038 1.00 2.20 H new ATOM 0 HD3 LYS A 41 -5.485 6.405 -6.215 1.00 2.20 H new ATOM 0 HE2 LYS A 41 -5.736 4.422 -8.535 1.00 2.46 H new ATOM 0 HE3 LYS A 41 -6.983 5.551 -8.045 1.00 2.46 H new ATOM 0 HZ1 LYS A 41 -5.929 6.784 -9.636 1.00 2.71 H new ATOM 0 HZ2 LYS A 41 -5.006 7.265 -8.294 1.00 2.71 H new ATOM 0 HZ3 LYS A 41 -4.407 6.084 -9.357 1.00 2.71 H new ATOM 666 N ALA A 42 -2.007 2.500 -4.261 1.00 0.79 N ATOM 667 CA ALA A 42 -1.671 2.629 -2.809 1.00 0.72 C ATOM 668 C ALA A 42 -0.166 2.864 -2.631 1.00 0.59 C ATOM 669 O ALA A 42 0.249 3.866 -2.095 1.00 0.61 O ATOM 670 CB ALA A 42 -2.076 1.352 -2.073 1.00 0.78 C ATOM 0 H ALA A 42 -2.437 1.615 -4.529 1.00 0.79 H new ATOM 0 HA ALA A 42 -2.215 3.479 -2.396 1.00 0.72 H new ATOM 0 HB1 ALA A 42 -1.830 1.448 -1.015 1.00 0.78 H new ATOM 0 HB2 ALA A 42 -3.149 1.193 -2.183 1.00 0.78 H new ATOM 0 HB3 ALA A 42 -1.538 0.503 -2.495 1.00 0.78 H new ATOM 676 N ALA A 43 0.651 1.943 -3.070 1.00 0.89 N ATOM 677 CA ALA A 43 2.132 2.100 -2.924 1.00 0.82 C ATOM 678 C ALA A 43 2.601 3.408 -3.577 1.00 0.74 C ATOM 679 O ALA A 43 3.628 3.950 -3.216 1.00 0.65 O ATOM 680 CB ALA A 43 2.826 0.913 -3.595 1.00 1.05 C ATOM 0 H ALA A 43 0.355 1.081 -3.528 1.00 0.89 H new ATOM 0 HA ALA A 43 2.386 2.132 -1.865 1.00 0.82 H new ATOM 0 HB1 ALA A 43 3.906 1.018 -3.494 1.00 1.05 H new ATOM 0 HB2 ALA A 43 2.506 -0.013 -3.118 1.00 1.05 H new ATOM 0 HB3 ALA A 43 2.561 0.887 -4.652 1.00 1.05 H new ATOM 686 N SER A 44 1.865 3.914 -4.534 1.00 0.86 N ATOM 687 CA SER A 44 2.278 5.182 -5.208 1.00 0.92 C ATOM 688 C SER A 44 2.151 6.357 -4.230 1.00 0.75 C ATOM 689 O SER A 44 2.948 7.277 -4.248 1.00 0.78 O ATOM 690 CB SER A 44 1.377 5.431 -6.417 1.00 1.16 C ATOM 691 OG SER A 44 1.785 6.628 -7.067 1.00 1.33 O ATOM 0 H SER A 44 0.996 3.504 -4.877 1.00 0.86 H new ATOM 0 HA SER A 44 3.315 5.094 -5.533 1.00 0.92 H new ATOM 0 HB2 SER A 44 1.435 4.590 -7.108 1.00 1.16 H new ATOM 0 HB3 SER A 44 0.337 5.512 -6.100 1.00 1.16 H new ATOM 0 HG SER A 44 1.210 6.790 -7.844 1.00 1.33 H new ATOM 697 N VAL A 45 1.145 6.339 -3.394 1.00 0.65 N ATOM 698 CA VAL A 45 0.940 7.461 -2.426 1.00 0.57 C ATOM 699 C VAL A 45 1.790 7.261 -1.157 1.00 0.43 C ATOM 700 O VAL A 45 2.132 8.224 -0.501 1.00 0.70 O ATOM 701 CB VAL A 45 -0.553 7.535 -2.056 1.00 0.63 C ATOM 702 CG1 VAL A 45 -1.002 6.209 -1.445 1.00 0.62 C ATOM 703 CG2 VAL A 45 -0.800 8.659 -1.042 1.00 0.61 C ATOM 0 H VAL A 45 0.453 5.592 -3.339 1.00 0.65 H new ATOM 0 HA VAL A 45 1.255 8.394 -2.894 1.00 0.57 H new ATOM 0 HB VAL A 45 -1.122 7.738 -2.963 1.00 0.63 H new ATOM 0 HG11 VAL A 45 -2.059 6.267 -1.185 1.00 0.62 H new ATOM 0 HG12 VAL A 45 -0.849 5.406 -2.166 1.00 0.62 H new ATOM 0 HG13 VAL A 45 -0.418 6.006 -0.547 1.00 0.62 H new ATOM 0 HG21 VAL A 45 -1.860 8.697 -0.792 1.00 0.61 H new ATOM 0 HG22 VAL A 45 -0.221 8.468 -0.139 1.00 0.61 H new ATOM 0 HG23 VAL A 45 -0.495 9.612 -1.474 1.00 0.61 H new ATOM 713 N ILE A 46 2.114 6.040 -0.789 1.00 0.36 N ATOM 714 CA ILE A 46 2.921 5.831 0.462 1.00 0.54 C ATOM 715 C ILE A 46 4.398 6.105 0.215 1.00 0.56 C ATOM 716 O ILE A 46 5.044 6.790 0.985 1.00 0.85 O ATOM 717 CB ILE A 46 2.810 4.391 0.963 1.00 0.88 C ATOM 718 CG1 ILE A 46 1.345 3.928 0.952 1.00 0.79 C ATOM 719 CG2 ILE A 46 3.380 4.319 2.392 1.00 1.95 C ATOM 720 CD1 ILE A 46 0.503 4.803 1.875 1.00 1.55 C ATOM 0 H ILE A 46 1.859 5.190 -1.292 1.00 0.36 H new ATOM 0 HA ILE A 46 2.520 6.523 1.203 1.00 0.54 H new ATOM 0 HB ILE A 46 3.377 3.732 0.305 1.00 0.88 H new ATOM 0 HG12 ILE A 46 0.950 3.974 -0.063 1.00 0.79 H new ATOM 0 HG13 ILE A 46 1.284 2.888 1.271 1.00 0.79 H new ATOM 0 HG21 ILE A 46 3.307 3.296 2.762 1.00 1.95 H new ATOM 0 HG22 ILE A 46 4.425 4.628 2.383 1.00 1.95 H new ATOM 0 HG23 ILE A 46 2.812 4.982 3.044 1.00 1.95 H new ATOM 0 HD11 ILE A 46 -0.532 4.462 1.856 1.00 1.55 H new ATOM 0 HD12 ILE A 46 0.889 4.735 2.892 1.00 1.55 H new ATOM 0 HD13 ILE A 46 0.550 5.838 1.538 1.00 1.55 H new ATOM 732 N ALA A 47 4.952 5.542 -0.827 1.00 0.44 N ATOM 733 CA ALA A 47 6.407 5.732 -1.113 1.00 0.51 C ATOM 734 C ALA A 47 6.760 7.225 -1.094 1.00 0.61 C ATOM 735 O ALA A 47 7.821 7.613 -0.640 1.00 0.82 O ATOM 736 CB ALA A 47 6.733 5.102 -2.458 1.00 0.55 C ATOM 0 H ALA A 47 4.456 4.954 -1.497 1.00 0.44 H new ATOM 0 HA ALA A 47 7.005 5.244 -0.343 1.00 0.51 H new ATOM 0 HB1 ALA A 47 7.793 5.236 -2.675 1.00 0.55 H new ATOM 0 HB2 ALA A 47 6.500 4.038 -2.427 1.00 0.55 H new ATOM 0 HB3 ALA A 47 6.140 5.580 -3.237 1.00 0.55 H new ATOM 742 N LYS A 48 5.852 8.069 -1.516 1.00 0.56 N ATOM 743 CA LYS A 48 6.108 9.537 -1.438 1.00 0.72 C ATOM 744 C LYS A 48 5.933 9.910 0.036 1.00 0.74 C ATOM 745 O LYS A 48 6.707 10.644 0.618 1.00 0.84 O ATOM 746 CB LYS A 48 5.090 10.294 -2.295 1.00 0.80 C ATOM 747 CG LYS A 48 5.383 10.046 -3.777 1.00 1.90 C ATOM 748 CD LYS A 48 4.071 10.059 -4.566 1.00 2.79 C ATOM 749 CE LYS A 48 3.761 11.485 -5.029 1.00 3.21 C ATOM 750 NZ LYS A 48 3.178 11.444 -6.400 1.00 4.36 N ATOM 0 H LYS A 48 4.949 7.805 -1.909 1.00 0.56 H new ATOM 0 HA LYS A 48 7.102 9.794 -1.805 1.00 0.72 H new ATOM 0 HB2 LYS A 48 4.079 9.965 -2.053 1.00 0.80 H new ATOM 0 HB3 LYS A 48 5.138 11.361 -2.078 1.00 0.80 H new ATOM 0 HG2 LYS A 48 6.057 10.813 -4.159 1.00 1.90 H new ATOM 0 HG3 LYS A 48 5.886 9.088 -3.904 1.00 1.90 H new ATOM 0 HD2 LYS A 48 4.147 9.395 -5.427 1.00 2.79 H new ATOM 0 HD3 LYS A 48 3.258 9.683 -3.945 1.00 2.79 H new ATOM 0 HE2 LYS A 48 3.063 11.960 -4.339 1.00 3.21 H new ATOM 0 HE3 LYS A 48 4.670 12.086 -5.026 1.00 3.21 H new ATOM 0 HZ1 LYS A 48 2.967 12.412 -6.716 1.00 4.36 H new ATOM 0 HZ2 LYS A 48 3.859 11.007 -7.054 1.00 4.36 H new ATOM 0 HZ3 LYS A 48 2.301 10.885 -6.388 1.00 4.36 H new ATOM 764 N TYR A 49 4.923 9.339 0.642 1.00 0.74 N ATOM 765 CA TYR A 49 4.640 9.545 2.091 1.00 0.82 C ATOM 766 C TYR A 49 5.853 9.037 2.896 1.00 0.80 C ATOM 767 O TYR A 49 6.584 8.202 2.400 1.00 0.84 O ATOM 768 CB TYR A 49 3.410 8.681 2.426 1.00 1.05 C ATOM 769 CG TYR A 49 2.598 9.262 3.554 1.00 0.89 C ATOM 770 CD1 TYR A 49 2.317 10.631 3.595 1.00 2.16 C ATOM 771 CD2 TYR A 49 2.120 8.416 4.562 1.00 1.26 C ATOM 772 CE1 TYR A 49 1.561 11.154 4.647 1.00 2.49 C ATOM 773 CE2 TYR A 49 1.361 8.940 5.612 1.00 1.24 C ATOM 774 CZ TYR A 49 1.082 10.311 5.656 1.00 1.52 C ATOM 775 OH TYR A 49 0.332 10.829 6.691 1.00 2.00 O ATOM 0 H TYR A 49 4.263 8.718 0.174 1.00 0.74 H new ATOM 0 HA TYR A 49 4.459 10.593 2.328 1.00 0.82 H new ATOM 0 HB2 TYR A 49 2.782 8.586 1.540 1.00 1.05 H new ATOM 0 HB3 TYR A 49 3.736 7.676 2.695 1.00 1.05 H new ATOM 0 HD1 TYR A 49 2.683 11.282 2.815 1.00 2.16 H new ATOM 0 HD2 TYR A 49 2.338 7.359 4.528 1.00 1.26 H new ATOM 0 HE1 TYR A 49 1.346 12.212 4.682 1.00 2.49 H new ATOM 0 HE2 TYR A 49 0.990 8.288 6.389 1.00 1.24 H new ATOM 0 HH TYR A 49 0.475 10.293 7.499 1.00 2.00 H new ATOM 785 N PRO A 50 6.046 9.516 4.119 1.00 0.86 N ATOM 786 CA PRO A 50 7.174 9.048 4.941 1.00 0.94 C ATOM 787 C PRO A 50 7.041 7.543 5.246 1.00 0.96 C ATOM 788 O PRO A 50 7.963 6.936 5.757 1.00 1.12 O ATOM 789 CB PRO A 50 7.105 9.879 6.230 1.00 1.09 C ATOM 790 CG PRO A 50 5.964 10.910 6.058 1.00 1.12 C ATOM 791 CD PRO A 50 5.206 10.544 4.773 1.00 1.00 C ATOM 0 HA PRO A 50 8.129 9.173 4.431 1.00 0.94 H new ATOM 0 HB2 PRO A 50 6.915 9.237 7.090 1.00 1.09 H new ATOM 0 HB3 PRO A 50 8.054 10.384 6.412 1.00 1.09 H new ATOM 0 HG2 PRO A 50 5.295 10.889 6.918 1.00 1.12 H new ATOM 0 HG3 PRO A 50 6.366 11.921 5.992 1.00 1.12 H new ATOM 0 HD2 PRO A 50 4.211 10.159 4.997 1.00 1.00 H new ATOM 0 HD3 PRO A 50 5.074 11.414 4.130 1.00 1.00 H new ATOM 799 N HIS A 51 5.917 6.920 4.922 1.00 0.93 N ATOM 800 CA HIS A 51 5.756 5.456 5.180 1.00 1.05 C ATOM 801 C HIS A 51 5.631 5.204 6.682 1.00 1.05 C ATOM 802 O HIS A 51 5.529 6.119 7.473 1.00 1.72 O ATOM 803 CB HIS A 51 6.954 4.636 4.645 1.00 1.41 C ATOM 804 CG HIS A 51 7.598 5.289 3.448 1.00 1.65 C ATOM 805 ND1 HIS A 51 8.838 5.904 3.528 1.00 2.15 N ATOM 806 CD2 HIS A 51 7.193 5.433 2.146 1.00 2.92 C ATOM 807 CE1 HIS A 51 9.134 6.384 2.309 1.00 2.95 C ATOM 808 NE2 HIS A 51 8.165 6.125 1.429 1.00 3.52 N ATOM 0 H HIS A 51 5.110 7.371 4.491 1.00 0.93 H new ATOM 0 HA HIS A 51 4.855 5.136 4.657 1.00 1.05 H new ATOM 0 HB2 HIS A 51 7.695 4.519 5.436 1.00 1.41 H new ATOM 0 HB3 HIS A 51 6.616 3.636 4.374 1.00 1.41 H new ATOM 0 HD1 HIS A 51 9.420 5.978 4.362 1.00 2.15 H new ATOM 0 HD2 HIS A 51 6.262 5.066 1.739 1.00 2.92 H new ATOM 0 HE1 HIS A 51 10.044 6.914 2.070 1.00 2.95 H new ATOM 0 HE2 HIS A 51 8.142 6.380 0.442 1.00 3.52 H new ATOM 816 N LYS A 52 5.650 3.955 7.061 1.00 0.86 N ATOM 817 CA LYS A 52 5.544 3.557 8.497 1.00 0.95 C ATOM 818 C LYS A 52 4.359 4.247 9.192 1.00 1.00 C ATOM 819 O LYS A 52 4.410 5.417 9.523 1.00 1.83 O ATOM 820 CB LYS A 52 6.842 3.914 9.231 1.00 1.28 C ATOM 821 CG LYS A 52 7.236 2.772 10.170 1.00 1.80 C ATOM 822 CD LYS A 52 8.045 3.329 11.342 1.00 2.28 C ATOM 823 CE LYS A 52 8.433 2.188 12.283 1.00 3.41 C ATOM 824 NZ LYS A 52 9.388 1.276 11.593 1.00 4.76 N ATOM 0 H LYS A 52 5.737 3.170 6.416 1.00 0.86 H new ATOM 0 HA LYS A 52 5.377 2.480 8.532 1.00 0.95 H new ATOM 0 HB2 LYS A 52 7.640 4.097 8.511 1.00 1.28 H new ATOM 0 HB3 LYS A 52 6.708 4.835 9.799 1.00 1.28 H new ATOM 0 HG2 LYS A 52 6.344 2.266 10.539 1.00 1.80 H new ATOM 0 HG3 LYS A 52 7.823 2.029 9.630 1.00 1.80 H new ATOM 0 HD2 LYS A 52 8.940 3.831 10.974 1.00 2.28 H new ATOM 0 HD3 LYS A 52 7.460 4.075 11.880 1.00 2.28 H new ATOM 0 HE2 LYS A 52 8.887 2.589 13.189 1.00 3.41 H new ATOM 0 HE3 LYS A 52 7.544 1.637 12.589 1.00 3.41 H new ATOM 0 HZ1 LYS A 52 9.882 0.692 12.298 1.00 4.76 H new ATOM 0 HZ2 LYS A 52 8.867 0.660 10.937 1.00 4.76 H new ATOM 0 HZ3 LYS A 52 10.083 1.839 11.062 1.00 4.76 H new ATOM 838 N ILE A 53 3.310 3.512 9.449 1.00 1.20 N ATOM 839 CA ILE A 53 2.129 4.100 10.155 1.00 1.41 C ATOM 840 C ILE A 53 1.654 3.132 11.242 1.00 1.58 C ATOM 841 O ILE A 53 1.653 1.929 11.056 1.00 1.77 O ATOM 842 CB ILE A 53 0.977 4.385 9.174 1.00 1.47 C ATOM 843 CG1 ILE A 53 0.493 3.078 8.502 1.00 1.94 C ATOM 844 CG2 ILE A 53 1.425 5.409 8.122 1.00 1.62 C ATOM 845 CD1 ILE A 53 1.513 2.551 7.480 1.00 2.90 C ATOM 0 H ILE A 53 3.218 2.527 9.201 1.00 1.20 H new ATOM 0 HA ILE A 53 2.432 5.046 10.604 1.00 1.41 H new ATOM 0 HB ILE A 53 0.138 4.803 9.731 1.00 1.47 H new ATOM 0 HG12 ILE A 53 0.318 2.320 9.265 1.00 1.94 H new ATOM 0 HG13 ILE A 53 -0.461 3.256 8.005 1.00 1.94 H new ATOM 0 HG21 ILE A 53 0.604 5.605 7.432 1.00 1.62 H new ATOM 0 HG22 ILE A 53 1.712 6.337 8.617 1.00 1.62 H new ATOM 0 HG23 ILE A 53 2.277 5.014 7.569 1.00 1.62 H new ATOM 0 HD11 ILE A 53 1.136 1.632 7.030 1.00 2.90 H new ATOM 0 HD12 ILE A 53 1.668 3.299 6.702 1.00 2.90 H new ATOM 0 HD13 ILE A 53 2.459 2.348 7.982 1.00 2.90 H new ATOM 857 N LYS A 54 1.259 3.649 12.378 1.00 1.73 N ATOM 858 CA LYS A 54 0.792 2.767 13.489 1.00 1.98 C ATOM 859 C LYS A 54 -0.630 2.277 13.201 1.00 2.09 C ATOM 860 O LYS A 54 -0.846 1.115 12.912 1.00 2.74 O ATOM 861 CB LYS A 54 0.806 3.550 14.803 1.00 2.39 C ATOM 862 CG LYS A 54 2.225 4.043 15.090 1.00 2.53 C ATOM 863 CD LYS A 54 2.166 5.254 16.023 1.00 2.99 C ATOM 864 CE LYS A 54 1.811 6.504 15.216 1.00 4.32 C ATOM 865 NZ LYS A 54 1.088 7.472 16.090 1.00 5.09 N ATOM 0 H LYS A 54 1.240 4.648 12.584 1.00 1.73 H new ATOM 0 HA LYS A 54 1.458 1.908 13.569 1.00 1.98 H new ATOM 0 HB2 LYS A 54 0.122 4.396 14.741 1.00 2.39 H new ATOM 0 HB3 LYS A 54 0.458 2.917 15.619 1.00 2.39 H new ATOM 0 HG2 LYS A 54 2.812 3.247 15.547 1.00 2.53 H new ATOM 0 HG3 LYS A 54 2.723 4.312 14.159 1.00 2.53 H new ATOM 0 HD2 LYS A 54 1.423 5.089 16.803 1.00 2.99 H new ATOM 0 HD3 LYS A 54 3.126 5.390 16.521 1.00 2.99 H new ATOM 0 HE2 LYS A 54 2.717 6.963 14.819 1.00 4.32 H new ATOM 0 HE3 LYS A 54 1.189 6.234 14.362 1.00 4.32 H new ATOM 0 HZ1 LYS A 54 0.847 8.322 15.541 1.00 5.09 H new ATOM 0 HZ2 LYS A 54 0.216 7.032 16.448 1.00 5.09 H new ATOM 0 HZ3 LYS A 54 1.696 7.738 16.891 1.00 5.09 H new ATOM 879 N SER A 55 -1.601 3.152 13.285 1.00 1.94 N ATOM 880 CA SER A 55 -3.011 2.741 13.024 1.00 2.13 C ATOM 881 C SER A 55 -3.319 2.879 11.533 1.00 1.72 C ATOM 882 O SER A 55 -2.452 3.192 10.739 1.00 2.24 O ATOM 883 CB SER A 55 -3.959 3.634 13.826 1.00 2.62 C ATOM 884 OG SER A 55 -3.501 4.978 13.765 1.00 2.76 O ATOM 0 H SER A 55 -1.475 4.136 13.524 1.00 1.94 H new ATOM 0 HA SER A 55 -3.147 1.702 13.326 1.00 2.13 H new ATOM 0 HB2 SER A 55 -4.970 3.564 13.425 1.00 2.62 H new ATOM 0 HB3 SER A 55 -4.003 3.299 14.862 1.00 2.62 H new ATOM 0 HG SER A 55 -4.107 5.554 14.276 1.00 2.76 H new ATOM 890 N GLY A 56 -4.550 2.651 11.150 1.00 1.84 N ATOM 891 CA GLY A 56 -4.926 2.767 9.710 1.00 1.70 C ATOM 892 C GLY A 56 -5.532 4.147 9.441 1.00 1.36 C ATOM 893 O GLY A 56 -6.333 4.314 8.540 1.00 1.76 O ATOM 0 H GLY A 56 -5.312 2.389 11.775 1.00 1.84 H new ATOM 0 HA2 GLY A 56 -4.048 2.617 9.082 1.00 1.70 H new ATOM 0 HA3 GLY A 56 -5.642 1.988 9.448 1.00 1.70 H new ATOM 897 N ALA A 57 -5.154 5.137 10.212 1.00 1.08 N ATOM 898 CA ALA A 57 -5.704 6.508 10.002 1.00 1.21 C ATOM 899 C ALA A 57 -4.863 7.232 8.950 1.00 1.02 C ATOM 900 O ALA A 57 -5.379 7.982 8.141 1.00 1.07 O ATOM 901 CB ALA A 57 -5.656 7.286 11.318 1.00 1.50 C ATOM 0 H ALA A 57 -4.487 5.052 10.979 1.00 1.08 H new ATOM 0 HA ALA A 57 -6.737 6.439 9.661 1.00 1.21 H new ATOM 0 HB1 ALA A 57 -6.058 8.287 11.164 1.00 1.50 H new ATOM 0 HB2 ALA A 57 -6.252 6.768 12.069 1.00 1.50 H new ATOM 0 HB3 ALA A 57 -4.624 7.358 11.661 1.00 1.50 H new ATOM 907 N GLU A 58 -3.573 7.010 8.955 1.00 0.90 N ATOM 908 CA GLU A 58 -2.689 7.679 7.956 1.00 0.82 C ATOM 909 C GLU A 58 -3.063 7.202 6.553 1.00 0.67 C ATOM 910 O GLU A 58 -3.019 7.958 5.601 1.00 0.69 O ATOM 911 CB GLU A 58 -1.229 7.328 8.246 1.00 0.92 C ATOM 912 CG GLU A 58 -0.799 7.983 9.561 1.00 1.51 C ATOM 913 CD GLU A 58 0.671 8.396 9.471 1.00 2.29 C ATOM 914 OE1 GLU A 58 1.024 9.047 8.500 1.00 3.30 O ATOM 915 OE2 GLU A 58 1.419 8.056 10.371 1.00 3.04 O ATOM 0 H GLU A 58 -3.094 6.392 9.610 1.00 0.90 H new ATOM 0 HA GLU A 58 -2.817 8.760 8.020 1.00 0.82 H new ATOM 0 HB2 GLU A 58 -1.109 6.246 8.310 1.00 0.92 H new ATOM 0 HB3 GLU A 58 -0.592 7.672 7.431 1.00 0.92 H new ATOM 0 HG2 GLU A 58 -1.420 8.855 9.765 1.00 1.51 H new ATOM 0 HG3 GLU A 58 -0.942 7.289 10.389 1.00 1.51 H new ATOM 922 N ALA A 59 -3.437 5.952 6.420 1.00 0.69 N ATOM 923 CA ALA A 59 -3.824 5.419 5.081 1.00 0.72 C ATOM 924 C ALA A 59 -5.055 6.175 4.576 1.00 0.82 C ATOM 925 O ALA A 59 -5.217 6.393 3.391 1.00 0.91 O ATOM 926 CB ALA A 59 -4.153 3.928 5.198 1.00 1.04 C ATOM 0 H ALA A 59 -3.490 5.279 7.184 1.00 0.69 H new ATOM 0 HA ALA A 59 -2.999 5.552 4.382 1.00 0.72 H new ATOM 0 HB1 ALA A 59 -4.436 3.540 4.219 1.00 1.04 H new ATOM 0 HB2 ALA A 59 -3.278 3.390 5.563 1.00 1.04 H new ATOM 0 HB3 ALA A 59 -4.980 3.791 5.895 1.00 1.04 H new ATOM 932 N LYS A 60 -5.919 6.580 5.473 1.00 0.95 N ATOM 933 CA LYS A 60 -7.141 7.331 5.061 1.00 1.22 C ATOM 934 C LYS A 60 -6.729 8.654 4.413 1.00 1.15 C ATOM 935 O LYS A 60 -7.229 9.022 3.367 1.00 1.27 O ATOM 936 CB LYS A 60 -8.006 7.614 6.292 1.00 1.63 C ATOM 937 CG LYS A 60 -8.624 6.307 6.794 1.00 1.73 C ATOM 938 CD LYS A 60 -9.742 5.868 5.844 1.00 1.98 C ATOM 939 CE LYS A 60 -11.093 6.332 6.392 1.00 2.64 C ATOM 940 NZ LYS A 60 -11.613 5.319 7.354 1.00 2.72 N ATOM 0 H LYS A 60 -5.829 6.421 6.477 1.00 0.95 H new ATOM 0 HA LYS A 60 -7.710 6.736 4.347 1.00 1.22 H new ATOM 0 HB2 LYS A 60 -7.402 8.068 7.077 1.00 1.63 H new ATOM 0 HB3 LYS A 60 -8.791 8.327 6.041 1.00 1.63 H new ATOM 0 HG2 LYS A 60 -7.860 5.532 6.855 1.00 1.73 H new ATOM 0 HG3 LYS A 60 -9.021 6.444 7.800 1.00 1.73 H new ATOM 0 HD2 LYS A 60 -9.576 6.289 4.852 1.00 1.98 H new ATOM 0 HD3 LYS A 60 -9.735 4.783 5.735 1.00 1.98 H new ATOM 0 HE2 LYS A 60 -10.985 7.297 6.887 1.00 2.64 H new ATOM 0 HE3 LYS A 60 -11.801 6.470 5.575 1.00 2.64 H new ATOM 0 HZ1 LYS A 60 -12.531 5.634 7.727 1.00 2.72 H new ATOM 0 HZ2 LYS A 60 -11.731 4.407 6.868 1.00 2.72 H new ATOM 0 HZ3 LYS A 60 -10.940 5.208 8.139 1.00 2.72 H new ATOM 954 N LYS A 61 -5.817 9.366 5.026 1.00 1.11 N ATOM 955 CA LYS A 61 -5.361 10.666 4.450 1.00 1.30 C ATOM 956 C LYS A 61 -4.713 10.414 3.085 1.00 1.13 C ATOM 957 O LYS A 61 -4.839 11.209 2.175 1.00 1.33 O ATOM 958 CB LYS A 61 -4.337 11.310 5.393 1.00 1.48 C ATOM 959 CG LYS A 61 -3.903 12.670 4.839 1.00 2.20 C ATOM 960 CD LYS A 61 -3.236 13.485 5.948 1.00 2.30 C ATOM 961 CE LYS A 61 -1.754 13.115 6.033 1.00 2.21 C ATOM 962 NZ LYS A 61 -1.171 13.682 7.282 1.00 2.84 N ATOM 0 H LYS A 61 -5.368 9.101 5.903 1.00 1.11 H new ATOM 0 HA LYS A 61 -6.214 11.334 4.331 1.00 1.30 H new ATOM 0 HB2 LYS A 61 -4.770 11.433 6.385 1.00 1.48 H new ATOM 0 HB3 LYS A 61 -3.470 10.658 5.502 1.00 1.48 H new ATOM 0 HG2 LYS A 61 -3.211 12.532 4.008 1.00 2.20 H new ATOM 0 HG3 LYS A 61 -4.767 13.207 4.448 1.00 2.20 H new ATOM 0 HD2 LYS A 61 -3.345 14.551 5.746 1.00 2.30 H new ATOM 0 HD3 LYS A 61 -3.726 13.290 6.902 1.00 2.30 H new ATOM 0 HE2 LYS A 61 -1.638 12.031 6.024 1.00 2.21 H new ATOM 0 HE3 LYS A 61 -1.222 13.500 5.163 1.00 2.21 H new ATOM 0 HZ1 LYS A 61 -0.164 13.431 7.340 1.00 2.84 H new ATOM 0 HZ2 LYS A 61 -1.270 14.717 7.272 1.00 2.84 H new ATOM 0 HZ3 LYS A 61 -1.673 13.294 8.106 1.00 2.84 H new ATOM 976 N LEU A 62 -4.024 9.312 2.947 1.00 0.88 N ATOM 977 CA LEU A 62 -3.361 8.989 1.650 1.00 0.96 C ATOM 978 C LEU A 62 -4.446 8.646 0.603 1.00 1.14 C ATOM 979 O LEU A 62 -5.129 7.654 0.756 1.00 1.36 O ATOM 980 CB LEU A 62 -2.436 7.783 1.850 1.00 1.00 C ATOM 981 CG LEU A 62 -1.454 8.070 2.995 1.00 0.98 C ATOM 982 CD1 LEU A 62 -0.972 6.749 3.614 1.00 1.21 C ATOM 983 CD2 LEU A 62 -0.253 8.853 2.452 1.00 1.28 C ATOM 0 H LEU A 62 -3.891 8.618 3.682 1.00 0.88 H new ATOM 0 HA LEU A 62 -2.777 9.841 1.303 1.00 0.96 H new ATOM 0 HB2 LEU A 62 -3.025 6.894 2.077 1.00 1.00 H new ATOM 0 HB3 LEU A 62 -1.888 7.576 0.931 1.00 1.00 H new ATOM 0 HG LEU A 62 -1.957 8.659 3.761 1.00 0.98 H new ATOM 0 HD11 LEU A 62 -0.276 6.960 4.426 1.00 1.21 H new ATOM 0 HD12 LEU A 62 -1.827 6.197 4.004 1.00 1.21 H new ATOM 0 HD13 LEU A 62 -0.471 6.152 2.852 1.00 1.21 H new ATOM 0 HD21 LEU A 62 0.445 9.058 3.264 1.00 1.28 H new ATOM 0 HD22 LEU A 62 0.247 8.265 1.683 1.00 1.28 H new ATOM 0 HD23 LEU A 62 -0.596 9.794 2.023 1.00 1.28 H new ATOM 995 N PRO A 63 -4.599 9.468 -0.431 1.00 1.29 N ATOM 996 CA PRO A 63 -5.626 9.215 -1.464 1.00 1.56 C ATOM 997 C PRO A 63 -5.342 7.900 -2.199 1.00 1.82 C ATOM 998 O PRO A 63 -6.248 7.158 -2.529 1.00 2.92 O ATOM 999 CB PRO A 63 -5.521 10.404 -2.433 1.00 1.79 C ATOM 1000 CG PRO A 63 -4.363 11.310 -1.946 1.00 1.80 C ATOM 1001 CD PRO A 63 -3.791 10.689 -0.664 1.00 1.45 C ATOM 0 HA PRO A 63 -6.623 9.124 -1.032 1.00 1.56 H new ATOM 0 HB2 PRO A 63 -5.332 10.054 -3.448 1.00 1.79 H new ATOM 0 HB3 PRO A 63 -6.458 10.961 -2.457 1.00 1.79 H new ATOM 0 HG2 PRO A 63 -3.590 11.387 -2.711 1.00 1.80 H new ATOM 0 HG3 PRO A 63 -4.723 12.321 -1.754 1.00 1.80 H new ATOM 0 HD2 PRO A 63 -2.735 10.446 -0.781 1.00 1.45 H new ATOM 0 HD3 PRO A 63 -3.868 11.379 0.176 1.00 1.45 H new ATOM 1009 N GLY A 64 -4.093 7.615 -2.466 1.00 2.28 N ATOM 1010 CA GLY A 64 -3.741 6.357 -3.191 1.00 2.60 C ATOM 1011 C GLY A 64 -4.232 5.137 -2.406 1.00 2.09 C ATOM 1012 O GLY A 64 -4.525 4.104 -2.978 1.00 2.22 O ATOM 0 H GLY A 64 -3.299 8.202 -2.212 1.00 2.28 H new ATOM 0 HA2 GLY A 64 -4.190 6.364 -4.184 1.00 2.60 H new ATOM 0 HA3 GLY A 64 -2.661 6.299 -3.329 1.00 2.60 H new ATOM 1016 N VAL A 65 -4.326 5.247 -1.104 1.00 1.74 N ATOM 1017 CA VAL A 65 -4.802 4.085 -0.284 1.00 1.59 C ATOM 1018 C VAL A 65 -6.101 4.480 0.427 1.00 1.60 C ATOM 1019 O VAL A 65 -6.090 5.238 1.376 1.00 2.30 O ATOM 1020 CB VAL A 65 -3.749 3.656 0.775 1.00 1.80 C ATOM 1021 CG1 VAL A 65 -3.605 2.133 0.753 1.00 1.86 C ATOM 1022 CG2 VAL A 65 -2.373 4.278 0.495 1.00 2.17 C ATOM 0 H VAL A 65 -4.095 6.087 -0.573 1.00 1.74 H new ATOM 0 HA VAL A 65 -4.967 3.240 -0.953 1.00 1.59 H new ATOM 0 HB VAL A 65 -4.095 4.004 1.748 1.00 1.80 H new ATOM 0 HG11 VAL A 65 -2.867 1.827 1.494 1.00 1.86 H new ATOM 0 HG12 VAL A 65 -4.566 1.673 0.986 1.00 1.86 H new ATOM 0 HG13 VAL A 65 -3.280 1.813 -0.237 1.00 1.86 H new ATOM 0 HG21 VAL A 65 -1.665 3.954 1.258 1.00 2.17 H new ATOM 0 HG22 VAL A 65 -2.022 3.958 -0.486 1.00 2.17 H new ATOM 0 HG23 VAL A 65 -2.454 5.365 0.514 1.00 2.17 H new ATOM 1032 N GLY A 66 -7.217 3.969 -0.030 1.00 1.43 N ATOM 1033 CA GLY A 66 -8.522 4.310 0.613 1.00 1.95 C ATOM 1034 C GLY A 66 -9.265 3.022 0.969 1.00 1.52 C ATOM 1035 O GLY A 66 -9.913 2.424 0.134 1.00 2.55 O ATOM 0 H GLY A 66 -7.280 3.329 -0.822 1.00 1.43 H new ATOM 0 HA2 GLY A 66 -8.353 4.905 1.510 1.00 1.95 H new ATOM 0 HA3 GLY A 66 -9.125 4.916 -0.063 1.00 1.95 H new ATOM 1039 N THR A 67 -9.166 2.590 2.205 1.00 1.99 N ATOM 1040 CA THR A 67 -9.854 1.330 2.645 1.00 2.16 C ATOM 1041 C THR A 67 -9.402 0.160 1.766 1.00 1.67 C ATOM 1042 O THR A 67 -8.729 0.348 0.774 1.00 2.67 O ATOM 1043 CB THR A 67 -11.386 1.483 2.556 1.00 2.94 C ATOM 1044 OG1 THR A 67 -11.813 1.323 1.211 1.00 2.81 O ATOM 1045 CG2 THR A 67 -11.813 2.863 3.068 1.00 4.03 C ATOM 0 H THR A 67 -8.633 3.061 2.936 1.00 1.99 H new ATOM 0 HA THR A 67 -9.585 1.134 3.683 1.00 2.16 H new ATOM 0 HB THR A 67 -11.848 0.715 3.176 1.00 2.94 H new ATOM 0 HG1 THR A 67 -11.337 1.960 0.639 1.00 2.81 H new ATOM 0 HG21 THR A 67 -12.897 2.957 2.999 1.00 4.03 H new ATOM 0 HG22 THR A 67 -11.504 2.977 4.107 1.00 4.03 H new ATOM 0 HG23 THR A 67 -11.342 3.637 2.462 1.00 4.03 H new ATOM 1053 N LYS A 68 -9.761 -1.046 2.130 1.00 1.70 N ATOM 1054 CA LYS A 68 -9.353 -2.241 1.327 1.00 1.19 C ATOM 1055 C LYS A 68 -7.816 -2.337 1.285 1.00 0.96 C ATOM 1056 O LYS A 68 -7.215 -2.982 2.124 1.00 1.14 O ATOM 1057 CB LYS A 68 -9.926 -2.127 -0.093 1.00 1.62 C ATOM 1058 CG LYS A 68 -11.286 -2.828 -0.153 1.00 2.25 C ATOM 1059 CD LYS A 68 -11.516 -3.382 -1.562 1.00 2.47 C ATOM 1060 CE LYS A 68 -12.329 -2.377 -2.382 1.00 4.10 C ATOM 1061 NZ LYS A 68 -11.488 -1.184 -2.683 1.00 5.66 N ATOM 0 H LYS A 68 -10.323 -1.256 2.955 1.00 1.70 H new ATOM 0 HA LYS A 68 -9.746 -3.146 1.791 1.00 1.19 H new ATOM 0 HB2 LYS A 68 -10.033 -1.078 -0.370 1.00 1.62 H new ATOM 0 HB3 LYS A 68 -9.241 -2.578 -0.810 1.00 1.62 H new ATOM 0 HG2 LYS A 68 -11.322 -3.637 0.577 1.00 2.25 H new ATOM 0 HG3 LYS A 68 -12.079 -2.127 0.107 1.00 2.25 H new ATOM 0 HD2 LYS A 68 -10.560 -3.575 -2.049 1.00 2.47 H new ATOM 0 HD3 LYS A 68 -12.044 -4.334 -1.508 1.00 2.47 H new ATOM 0 HE2 LYS A 68 -12.669 -2.839 -3.309 1.00 4.10 H new ATOM 0 HE3 LYS A 68 -13.220 -2.077 -1.830 1.00 4.10 H new ATOM 0 HZ1 LYS A 68 -11.861 -0.700 -3.525 1.00 5.66 H new ATOM 0 HZ2 LYS A 68 -11.507 -0.533 -1.872 1.00 5.66 H new ATOM 0 HZ3 LYS A 68 -10.509 -1.486 -2.862 1.00 5.66 H new ATOM 1075 N ILE A 69 -7.172 -1.704 0.326 1.00 0.75 N ATOM 1076 CA ILE A 69 -5.681 -1.765 0.248 1.00 0.63 C ATOM 1077 C ILE A 69 -5.075 -1.187 1.532 1.00 0.58 C ATOM 1078 O ILE A 69 -4.012 -1.592 1.967 1.00 0.58 O ATOM 1079 CB ILE A 69 -5.192 -0.945 -0.955 1.00 0.69 C ATOM 1080 CG1 ILE A 69 -5.903 -1.401 -2.242 1.00 0.89 C ATOM 1081 CG2 ILE A 69 -3.681 -1.127 -1.119 1.00 0.86 C ATOM 1082 CD1 ILE A 69 -5.664 -2.894 -2.488 1.00 2.21 C ATOM 0 H ILE A 69 -7.619 -1.149 -0.404 1.00 0.75 H new ATOM 0 HA ILE A 69 -5.371 -2.804 0.132 1.00 0.63 H new ATOM 0 HB ILE A 69 -5.421 0.106 -0.778 1.00 0.69 H new ATOM 0 HG12 ILE A 69 -6.972 -1.206 -2.162 1.00 0.89 H new ATOM 0 HG13 ILE A 69 -5.537 -0.824 -3.091 1.00 0.89 H new ATOM 0 HG21 ILE A 69 -3.335 -0.545 -1.973 1.00 0.86 H new ATOM 0 HG22 ILE A 69 -3.173 -0.785 -0.217 1.00 0.86 H new ATOM 0 HG23 ILE A 69 -3.457 -2.181 -1.284 1.00 0.86 H new ATOM 0 HD11 ILE A 69 -6.174 -3.198 -3.402 1.00 2.21 H new ATOM 0 HD12 ILE A 69 -4.595 -3.079 -2.590 1.00 2.21 H new ATOM 0 HD13 ILE A 69 -6.053 -3.468 -1.647 1.00 2.21 H new ATOM 1094 N ALA A 70 -5.749 -0.243 2.141 1.00 0.64 N ATOM 1095 CA ALA A 70 -5.227 0.372 3.399 1.00 0.76 C ATOM 1096 C ALA A 70 -5.071 -0.706 4.474 1.00 0.79 C ATOM 1097 O ALA A 70 -4.117 -0.705 5.230 1.00 0.87 O ATOM 1098 CB ALA A 70 -6.207 1.440 3.888 1.00 0.93 C ATOM 0 H ALA A 70 -6.642 0.129 1.819 1.00 0.64 H new ATOM 0 HA ALA A 70 -4.257 0.828 3.202 1.00 0.76 H new ATOM 0 HB1 ALA A 70 -5.827 1.889 4.806 1.00 0.93 H new ATOM 0 HB2 ALA A 70 -6.316 2.211 3.125 1.00 0.93 H new ATOM 0 HB3 ALA A 70 -7.177 0.982 4.083 1.00 0.93 H new ATOM 1104 N GLU A 71 -5.999 -1.626 4.542 1.00 0.90 N ATOM 1105 CA GLU A 71 -5.910 -2.711 5.560 1.00 1.04 C ATOM 1106 C GLU A 71 -4.674 -3.570 5.281 1.00 0.83 C ATOM 1107 O GLU A 71 -4.080 -4.129 6.183 1.00 0.76 O ATOM 1108 CB GLU A 71 -7.165 -3.583 5.491 1.00 1.35 C ATOM 1109 CG GLU A 71 -7.501 -4.104 6.890 1.00 1.93 C ATOM 1110 CD GLU A 71 -6.831 -5.461 7.102 1.00 2.66 C ATOM 1111 OE1 GLU A 71 -7.293 -6.427 6.516 1.00 2.97 O ATOM 1112 OE2 GLU A 71 -5.867 -5.514 7.848 1.00 4.06 O ATOM 0 H GLU A 71 -6.816 -1.671 3.934 1.00 0.90 H new ATOM 0 HA GLU A 71 -5.831 -2.271 6.554 1.00 1.04 H new ATOM 0 HB2 GLU A 71 -8.001 -3.006 5.096 1.00 1.35 H new ATOM 0 HB3 GLU A 71 -7.004 -4.418 4.809 1.00 1.35 H new ATOM 0 HG2 GLU A 71 -7.160 -3.396 7.645 1.00 1.93 H new ATOM 0 HG3 GLU A 71 -8.581 -4.197 7.005 1.00 1.93 H new ATOM 1119 N LYS A 72 -4.282 -3.673 4.034 1.00 0.81 N ATOM 1120 CA LYS A 72 -3.083 -4.490 3.684 1.00 0.81 C ATOM 1121 C LYS A 72 -1.845 -3.883 4.347 1.00 0.63 C ATOM 1122 O LYS A 72 -1.007 -4.587 4.882 1.00 0.79 O ATOM 1123 CB LYS A 72 -2.896 -4.498 2.165 1.00 0.95 C ATOM 1124 CG LYS A 72 -1.816 -5.514 1.786 1.00 1.36 C ATOM 1125 CD LYS A 72 -2.186 -6.186 0.461 1.00 1.61 C ATOM 1126 CE LYS A 72 -3.024 -7.435 0.740 1.00 1.77 C ATOM 1127 NZ LYS A 72 -2.140 -8.525 1.241 1.00 2.44 N ATOM 0 H LYS A 72 -4.744 -3.224 3.243 1.00 0.81 H new ATOM 0 HA LYS A 72 -3.222 -5.512 4.037 1.00 0.81 H new ATOM 0 HB2 LYS A 72 -3.836 -4.751 1.674 1.00 0.95 H new ATOM 0 HB3 LYS A 72 -2.613 -3.504 1.818 1.00 0.95 H new ATOM 0 HG2 LYS A 72 -0.850 -5.017 1.696 1.00 1.36 H new ATOM 0 HG3 LYS A 72 -1.717 -6.264 2.571 1.00 1.36 H new ATOM 0 HD2 LYS A 72 -2.745 -5.493 -0.167 1.00 1.61 H new ATOM 0 HD3 LYS A 72 -1.283 -6.456 -0.087 1.00 1.61 H new ATOM 0 HE2 LYS A 72 -3.796 -7.211 1.476 1.00 1.77 H new ATOM 0 HE3 LYS A 72 -3.534 -7.754 -0.169 1.00 1.77 H new ATOM 0 HZ1 LYS A 72 -2.605 -9.444 1.096 1.00 2.44 H new ATOM 0 HZ2 LYS A 72 -1.239 -8.508 0.722 1.00 2.44 H new ATOM 0 HZ3 LYS A 72 -1.958 -8.386 2.255 1.00 2.44 H new ATOM 1141 N ILE A 73 -1.729 -2.578 4.322 1.00 0.53 N ATOM 1142 CA ILE A 73 -0.551 -1.916 4.957 1.00 0.65 C ATOM 1143 C ILE A 73 -0.555 -2.219 6.460 1.00 0.62 C ATOM 1144 O ILE A 73 0.485 -2.408 7.068 1.00 0.80 O ATOM 1145 CB ILE A 73 -0.626 -0.402 4.723 1.00 0.85 C ATOM 1146 CG1 ILE A 73 -0.672 -0.129 3.214 1.00 1.06 C ATOM 1147 CG2 ILE A 73 0.609 0.273 5.328 1.00 1.11 C ATOM 1148 CD1 ILE A 73 -0.833 1.372 2.960 1.00 1.28 C ATOM 0 H ILE A 73 -2.400 -1.944 3.889 1.00 0.53 H new ATOM 0 HA ILE A 73 0.371 -2.295 4.516 1.00 0.65 H new ATOM 0 HB ILE A 73 -1.522 -0.002 5.197 1.00 0.85 H new ATOM 0 HG12 ILE A 73 0.242 -0.490 2.742 1.00 1.06 H new ATOM 0 HG13 ILE A 73 -1.501 -0.674 2.762 1.00 1.06 H new ATOM 0 HG21 ILE A 73 0.554 1.349 5.161 1.00 1.11 H new ATOM 0 HG22 ILE A 73 0.645 0.073 6.399 1.00 1.11 H new ATOM 0 HG23 ILE A 73 1.508 -0.122 4.855 1.00 1.11 H new ATOM 0 HD11 ILE A 73 -0.865 1.558 1.886 1.00 1.28 H new ATOM 0 HD12 ILE A 73 -1.759 1.721 3.416 1.00 1.28 H new ATOM 0 HD13 ILE A 73 0.010 1.907 3.396 1.00 1.28 H new ATOM 1160 N ASP A 74 -1.718 -2.277 7.057 1.00 0.56 N ATOM 1161 CA ASP A 74 -1.800 -2.580 8.515 1.00 0.63 C ATOM 1162 C ASP A 74 -1.298 -4.005 8.750 1.00 0.65 C ATOM 1163 O ASP A 74 -0.689 -4.299 9.762 1.00 0.75 O ATOM 1164 CB ASP A 74 -3.252 -2.461 8.985 1.00 0.71 C ATOM 1165 CG ASP A 74 -3.560 -1.002 9.326 1.00 1.69 C ATOM 1166 OD1 ASP A 74 -3.145 -0.562 10.386 1.00 2.25 O ATOM 1167 OD2 ASP A 74 -4.204 -0.349 8.521 1.00 3.05 O ATOM 0 H ASP A 74 -2.615 -2.127 6.596 1.00 0.56 H new ATOM 0 HA ASP A 74 -1.187 -1.874 9.075 1.00 0.63 H new ATOM 0 HB2 ASP A 74 -3.928 -2.814 8.206 1.00 0.71 H new ATOM 0 HB3 ASP A 74 -3.416 -3.092 9.859 1.00 0.71 H new ATOM 1172 N GLU A 75 -1.537 -4.890 7.810 1.00 0.68 N ATOM 1173 CA GLU A 75 -1.063 -6.300 7.961 1.00 0.81 C ATOM 1174 C GLU A 75 0.463 -6.297 8.061 1.00 0.89 C ATOM 1175 O GLU A 75 1.052 -7.103 8.756 1.00 1.00 O ATOM 1176 CB GLU A 75 -1.498 -7.123 6.746 1.00 0.95 C ATOM 1177 CG GLU A 75 -3.012 -7.345 6.796 1.00 2.07 C ATOM 1178 CD GLU A 75 -3.350 -8.697 6.165 1.00 2.29 C ATOM 1179 OE1 GLU A 75 -2.670 -9.660 6.475 1.00 2.37 O ATOM 1180 OE2 GLU A 75 -4.287 -8.746 5.383 1.00 3.58 O ATOM 0 H GLU A 75 -2.040 -4.694 6.945 1.00 0.68 H new ATOM 0 HA GLU A 75 -1.493 -6.742 8.860 1.00 0.81 H new ATOM 0 HB2 GLU A 75 -1.226 -6.605 5.826 1.00 0.95 H new ATOM 0 HB3 GLU A 75 -0.979 -8.082 6.738 1.00 0.95 H new ATOM 0 HG2 GLU A 75 -3.361 -7.316 7.828 1.00 2.07 H new ATOM 0 HG3 GLU A 75 -3.526 -6.544 6.264 1.00 2.07 H new ATOM 1187 N PHE A 76 1.102 -5.374 7.383 1.00 0.87 N ATOM 1188 CA PHE A 76 2.592 -5.281 7.445 1.00 1.00 C ATOM 1189 C PHE A 76 3.016 -5.026 8.883 1.00 1.13 C ATOM 1190 O PHE A 76 3.859 -5.709 9.434 1.00 1.42 O ATOM 1191 CB PHE A 76 3.074 -4.098 6.590 1.00 1.09 C ATOM 1192 CG PHE A 76 2.792 -4.292 5.103 1.00 0.98 C ATOM 1193 CD1 PHE A 76 2.125 -5.431 4.610 1.00 2.03 C ATOM 1194 CD2 PHE A 76 3.211 -3.299 4.208 1.00 2.05 C ATOM 1195 CE1 PHE A 76 1.885 -5.565 3.239 1.00 2.27 C ATOM 1196 CE2 PHE A 76 2.972 -3.435 2.838 1.00 2.33 C ATOM 1197 CZ PHE A 76 2.308 -4.568 2.352 1.00 1.80 C ATOM 0 H PHE A 76 0.652 -4.679 6.787 1.00 0.87 H new ATOM 0 HA PHE A 76 3.022 -6.212 7.075 1.00 1.00 H new ATOM 0 HB2 PHE A 76 2.586 -3.185 6.932 1.00 1.09 H new ATOM 0 HB3 PHE A 76 4.145 -3.961 6.738 1.00 1.09 H new ATOM 0 HD1 PHE A 76 1.799 -6.202 5.292 1.00 2.03 H new ATOM 0 HD2 PHE A 76 3.722 -2.423 4.579 1.00 2.05 H new ATOM 0 HE1 PHE A 76 1.373 -6.439 2.864 1.00 2.27 H new ATOM 0 HE2 PHE A 76 3.299 -2.666 2.154 1.00 2.33 H new ATOM 0 HZ PHE A 76 2.122 -4.673 1.293 1.00 1.80 H new ATOM 1207 N LEU A 77 2.449 -4.018 9.471 1.00 1.09 N ATOM 1208 CA LEU A 77 2.808 -3.649 10.866 1.00 1.42 C ATOM 1209 C LEU A 77 1.871 -4.343 11.867 1.00 1.48 C ATOM 1210 O LEU A 77 1.778 -3.942 13.012 1.00 1.80 O ATOM 1211 CB LEU A 77 2.705 -2.125 11.010 1.00 1.59 C ATOM 1212 CG LEU A 77 3.432 -1.439 9.835 1.00 1.43 C ATOM 1213 CD1 LEU A 77 2.613 -0.246 9.345 1.00 1.64 C ATOM 1214 CD2 LEU A 77 4.811 -0.968 10.290 1.00 2.33 C ATOM 0 H LEU A 77 1.741 -3.424 9.040 1.00 1.09 H new ATOM 0 HA LEU A 77 3.826 -3.974 11.080 1.00 1.42 H new ATOM 0 HB2 LEU A 77 1.658 -1.822 11.029 1.00 1.59 H new ATOM 0 HB3 LEU A 77 3.145 -1.809 11.956 1.00 1.59 H new ATOM 0 HG LEU A 77 3.547 -2.152 9.018 1.00 1.43 H new ATOM 0 HD11 LEU A 77 3.131 0.235 8.515 1.00 1.64 H new ATOM 0 HD12 LEU A 77 1.634 -0.589 9.011 1.00 1.64 H new ATOM 0 HD13 LEU A 77 2.489 0.469 10.158 1.00 1.64 H new ATOM 0 HD21 LEU A 77 5.323 -0.484 9.458 1.00 2.33 H new ATOM 0 HD22 LEU A 77 4.701 -0.259 11.111 1.00 2.33 H new ATOM 0 HD23 LEU A 77 5.395 -1.824 10.626 1.00 2.33 H new ATOM 1226 N ALA A 78 1.178 -5.378 11.449 1.00 1.32 N ATOM 1227 CA ALA A 78 0.253 -6.092 12.379 1.00 1.44 C ATOM 1228 C ALA A 78 0.996 -7.227 13.100 1.00 1.91 C ATOM 1229 O ALA A 78 0.527 -7.740 14.099 1.00 2.51 O ATOM 1230 CB ALA A 78 -0.916 -6.678 11.583 1.00 1.32 C ATOM 0 H ALA A 78 1.216 -5.757 10.503 1.00 1.32 H new ATOM 0 HA ALA A 78 -0.120 -5.384 13.119 1.00 1.44 H new ATOM 0 HB1 ALA A 78 -1.592 -7.200 12.260 1.00 1.32 H new ATOM 0 HB2 ALA A 78 -1.454 -5.874 11.081 1.00 1.32 H new ATOM 0 HB3 ALA A 78 -0.535 -7.379 10.840 1.00 1.32 H new