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 -170:sc= -0.147 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.171 X(o=-0.17,f=-0.049) USER MOD Single : A 27 LYS NZ :NH3+ 141:sc= -0.433 (180deg=-1.95) USER MOD Single : A 28 ASN : amide:sc= -0.0429 X(o=-0.043,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -2.24 X(o=-2.2,f=-2.5) 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= -0.386 X(o=-0.39,f=-0.045) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.863 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 51:sc= 1.2 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 110:sc= -0.962 USER MOD Single : A 51 HIS :FLIP no HE2:sc= -2.21 F(o=-5.3!,f=-2.2) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -115:sc= 0.675 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot -30:sc= 0.697 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ -102:sc= -0.0293 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.701 1.217 6.385 1.00 2.46 N ATOM 203 CA GLY A 13 8.078 0.179 7.253 1.00 1.63 C ATOM 204 C GLY A 13 7.703 -1.063 6.433 1.00 1.64 C ATOM 205 O GLY A 13 7.266 -2.058 6.982 1.00 2.50 O ATOM 0 HA2 GLY A 13 8.770 -0.100 8.048 1.00 1.63 H new ATOM 0 HA3 GLY A 13 7.188 0.586 7.733 1.00 1.63 H new ATOM 209 N GLY A 14 7.859 -1.017 5.131 1.00 1.34 N ATOM 210 CA GLY A 14 7.501 -2.195 4.290 1.00 1.33 C ATOM 211 C GLY A 14 6.188 -1.922 3.548 1.00 1.12 C ATOM 212 O GLY A 14 5.542 -2.836 3.070 1.00 1.19 O ATOM 0 H GLY A 14 8.219 -0.213 4.618 1.00 1.34 H new ATOM 0 HA2 GLY A 14 8.298 -2.399 3.575 1.00 1.33 H new ATOM 0 HA3 GLY A 14 7.399 -3.082 4.915 1.00 1.33 H new ATOM 216 N ILE A 15 5.793 -0.673 3.436 1.00 0.94 N ATOM 217 CA ILE A 15 4.530 -0.349 2.715 1.00 0.80 C ATOM 218 C ILE A 15 4.811 -0.316 1.223 1.00 0.64 C ATOM 219 O ILE A 15 4.281 -1.097 0.458 1.00 0.71 O ATOM 220 CB ILE A 15 4.012 1.034 3.109 1.00 0.71 C ATOM 221 CG1 ILE A 15 4.157 1.291 4.611 1.00 0.82 C ATOM 222 CG2 ILE A 15 2.543 1.114 2.739 1.00 0.71 C ATOM 223 CD1 ILE A 15 3.646 2.702 4.907 1.00 1.10 C ATOM 0 H ILE A 15 6.294 0.131 3.814 1.00 0.94 H new ATOM 0 HA ILE A 15 3.789 -1.106 2.972 1.00 0.80 H new ATOM 0 HB ILE A 15 4.600 1.786 2.582 1.00 0.71 H new ATOM 0 HG12 ILE A 15 3.589 0.554 5.179 1.00 0.82 H new ATOM 0 HG13 ILE A 15 5.199 1.193 4.914 1.00 0.82 H new ATOM 0 HG21 ILE A 15 2.152 2.094 3.012 1.00 0.71 H new ATOM 0 HG22 ILE A 15 2.430 0.964 1.665 1.00 0.71 H new ATOM 0 HG23 ILE A 15 1.991 0.341 3.274 1.00 0.71 H new ATOM 0 HD11 ILE A 15 3.740 2.907 5.973 1.00 1.10 H new ATOM 0 HD12 ILE A 15 4.234 3.427 4.345 1.00 1.10 H new ATOM 0 HD13 ILE A 15 2.599 2.779 4.614 1.00 1.10 H new ATOM 235 N THR A 16 5.637 0.606 0.813 1.00 0.52 N ATOM 236 CA THR A 16 5.967 0.740 -0.629 1.00 0.48 C ATOM 237 C THR A 16 6.684 -0.523 -1.116 1.00 0.50 C ATOM 238 O THR A 16 6.611 -0.876 -2.277 1.00 0.54 O ATOM 239 CB THR A 16 6.875 1.959 -0.845 1.00 0.55 C ATOM 240 OG1 THR A 16 7.433 1.903 -2.151 1.00 0.73 O ATOM 241 CG2 THR A 16 8.003 1.964 0.193 1.00 0.64 C ATOM 0 H THR A 16 6.101 1.278 1.424 1.00 0.52 H new ATOM 0 HA THR A 16 5.044 0.873 -1.194 1.00 0.48 H new ATOM 0 HB THR A 16 6.286 2.869 -0.734 1.00 0.55 H new ATOM 0 HG1 THR A 16 8.130 2.586 -2.238 1.00 0.73 H new ATOM 0 HG21 THR A 16 8.642 2.832 0.032 1.00 0.64 H new ATOM 0 HG22 THR A 16 7.576 2.009 1.195 1.00 0.64 H new ATOM 0 HG23 THR A 16 8.595 1.054 0.092 1.00 0.64 H new ATOM 249 N ASP A 17 7.381 -1.198 -0.236 1.00 0.53 N ATOM 250 CA ASP A 17 8.110 -2.435 -0.640 1.00 0.61 C ATOM 251 C ASP A 17 7.108 -3.565 -0.887 1.00 0.56 C ATOM 252 O ASP A 17 7.080 -4.158 -1.950 1.00 0.62 O ATOM 253 CB ASP A 17 9.073 -2.846 0.476 1.00 0.73 C ATOM 254 CG ASP A 17 10.101 -3.836 -0.074 1.00 1.85 C ATOM 255 OD1 ASP A 17 10.763 -3.496 -1.042 1.00 2.35 O ATOM 256 OD2 ASP A 17 10.208 -4.917 0.480 1.00 3.30 O ATOM 0 H ASP A 17 7.475 -0.943 0.747 1.00 0.53 H new ATOM 0 HA ASP A 17 8.671 -2.241 -1.554 1.00 0.61 H new ATOM 0 HB2 ASP A 17 9.578 -1.967 0.877 1.00 0.73 H new ATOM 0 HB3 ASP A 17 8.520 -3.299 1.299 1.00 0.73 H new ATOM 261 N MET A 18 6.289 -3.867 0.089 1.00 0.56 N ATOM 262 CA MET A 18 5.287 -4.961 -0.079 1.00 0.59 C ATOM 263 C MET A 18 4.182 -4.533 -1.058 1.00 0.55 C ATOM 264 O MET A 18 3.394 -5.351 -1.499 1.00 0.56 O ATOM 265 CB MET A 18 4.667 -5.296 1.280 1.00 0.69 C ATOM 266 CG MET A 18 5.756 -5.825 2.221 1.00 1.31 C ATOM 267 SD MET A 18 5.083 -7.146 3.263 1.00 1.82 S ATOM 268 CE MET A 18 6.657 -7.716 3.952 1.00 2.38 C ATOM 0 H MET A 18 6.272 -3.401 0.996 1.00 0.56 H new ATOM 0 HA MET A 18 5.789 -5.840 -0.482 1.00 0.59 H new ATOM 0 HB2 MET A 18 4.201 -4.408 1.708 1.00 0.69 H new ATOM 0 HB3 MET A 18 3.881 -6.042 1.160 1.00 0.69 H new ATOM 0 HG2 MET A 18 6.599 -6.201 1.641 1.00 1.31 H new ATOM 0 HG3 MET A 18 6.135 -5.015 2.845 1.00 1.31 H new ATOM 0 HE1 MET A 18 6.476 -8.545 4.637 1.00 2.38 H new ATOM 0 HE2 MET A 18 7.309 -8.049 3.144 1.00 2.38 H new ATOM 0 HE3 MET A 18 7.136 -6.898 4.491 1.00 2.38 H new ATOM 278 N LEU A 19 4.125 -3.271 -1.422 1.00 0.61 N ATOM 279 CA LEU A 19 3.080 -2.820 -2.385 1.00 0.69 C ATOM 280 C LEU A 19 3.606 -3.083 -3.792 1.00 0.71 C ATOM 281 O LEU A 19 2.889 -3.521 -4.672 1.00 0.74 O ATOM 282 CB LEU A 19 2.811 -1.321 -2.204 1.00 0.78 C ATOM 283 CG LEU A 19 1.509 -1.122 -1.421 1.00 0.68 C ATOM 284 CD1 LEU A 19 1.315 0.364 -1.125 1.00 1.84 C ATOM 285 CD2 LEU A 19 0.327 -1.636 -2.249 1.00 1.56 C ATOM 0 H LEU A 19 4.756 -2.541 -1.093 1.00 0.61 H new ATOM 0 HA LEU A 19 2.148 -3.358 -2.215 1.00 0.69 H new ATOM 0 HB2 LEU A 19 3.641 -0.854 -1.674 1.00 0.78 H new ATOM 0 HB3 LEU A 19 2.740 -0.834 -3.177 1.00 0.78 H new ATOM 0 HG LEU A 19 1.562 -1.676 -0.484 1.00 0.68 H new ATOM 0 HD11 LEU A 19 0.389 0.506 -0.568 1.00 1.84 H new ATOM 0 HD12 LEU A 19 2.154 0.730 -0.533 1.00 1.84 H new ATOM 0 HD13 LEU A 19 1.263 0.918 -2.062 1.00 1.84 H new ATOM 0 HD21 LEU A 19 -0.598 -1.494 -1.690 1.00 1.56 H new ATOM 0 HD22 LEU A 19 0.273 -1.084 -3.187 1.00 1.56 H new ATOM 0 HD23 LEU A 19 0.464 -2.697 -2.459 1.00 1.56 H new ATOM 297 N VAL A 20 4.872 -2.829 -3.991 1.00 0.73 N ATOM 298 CA VAL A 20 5.494 -3.068 -5.317 1.00 0.81 C ATOM 299 C VAL A 20 5.560 -4.579 -5.559 1.00 0.73 C ATOM 300 O VAL A 20 5.473 -5.033 -6.680 1.00 0.74 O ATOM 301 CB VAL A 20 6.900 -2.462 -5.325 1.00 0.94 C ATOM 302 CG1 VAL A 20 7.577 -2.723 -6.670 1.00 1.06 C ATOM 303 CG2 VAL A 20 6.796 -0.951 -5.100 1.00 1.04 C ATOM 0 H VAL A 20 5.505 -2.462 -3.280 1.00 0.73 H new ATOM 0 HA VAL A 20 4.906 -2.602 -6.108 1.00 0.81 H new ATOM 0 HB VAL A 20 7.492 -2.920 -4.532 1.00 0.94 H new ATOM 0 HG11 VAL A 20 8.576 -2.288 -6.665 1.00 1.06 H new ATOM 0 HG12 VAL A 20 7.650 -3.797 -6.838 1.00 1.06 H new ATOM 0 HG13 VAL A 20 6.988 -2.270 -7.468 1.00 1.06 H new ATOM 0 HG21 VAL A 20 7.794 -0.513 -5.105 1.00 1.04 H new ATOM 0 HG22 VAL A 20 6.200 -0.505 -5.896 1.00 1.04 H new ATOM 0 HG23 VAL A 20 6.320 -0.758 -4.139 1.00 1.04 H new ATOM 313 N GLU A 21 5.692 -5.356 -4.509 1.00 0.75 N ATOM 314 CA GLU A 21 5.733 -6.838 -4.674 1.00 0.72 C ATOM 315 C GLU A 21 4.347 -7.295 -5.126 1.00 0.60 C ATOM 316 O GLU A 21 4.199 -8.196 -5.940 1.00 0.68 O ATOM 317 CB GLU A 21 6.089 -7.502 -3.342 1.00 0.79 C ATOM 318 CG GLU A 21 6.508 -8.953 -3.589 1.00 1.47 C ATOM 319 CD GLU A 21 6.394 -9.747 -2.287 1.00 2.10 C ATOM 320 OE1 GLU A 21 5.368 -9.639 -1.637 1.00 3.16 O ATOM 321 OE2 GLU A 21 7.336 -10.452 -1.963 1.00 2.83 O ATOM 0 H GLU A 21 5.773 -5.025 -3.548 1.00 0.75 H new ATOM 0 HA GLU A 21 6.487 -7.118 -5.410 1.00 0.72 H new ATOM 0 HB2 GLU A 21 6.898 -6.956 -2.857 1.00 0.79 H new ATOM 0 HB3 GLU A 21 5.233 -7.469 -2.667 1.00 0.79 H new ATOM 0 HG2 GLU A 21 5.875 -9.400 -4.356 1.00 1.47 H new ATOM 0 HG3 GLU A 21 7.532 -8.989 -3.960 1.00 1.47 H new ATOM 328 N LEU A 22 3.322 -6.648 -4.619 1.00 0.64 N ATOM 329 CA LEU A 22 1.926 -6.996 -5.020 1.00 0.72 C ATOM 330 C LEU A 22 1.821 -6.909 -6.546 1.00 0.63 C ATOM 331 O LEU A 22 1.258 -7.771 -7.194 1.00 0.65 O ATOM 332 CB LEU A 22 0.956 -5.987 -4.389 1.00 1.22 C ATOM 333 CG LEU A 22 -0.429 -6.619 -4.174 1.00 1.08 C ATOM 334 CD1 LEU A 22 -0.951 -7.235 -5.473 1.00 1.93 C ATOM 335 CD2 LEU A 22 -0.344 -7.698 -3.106 1.00 2.37 C ATOM 0 H LEU A 22 3.397 -5.890 -3.941 1.00 0.64 H new ATOM 0 HA LEU A 22 1.677 -8.002 -4.684 1.00 0.72 H new ATOM 0 HB2 LEU A 22 1.354 -5.641 -3.435 1.00 1.22 H new ATOM 0 HB3 LEU A 22 0.865 -5.112 -5.033 1.00 1.22 H new ATOM 0 HG LEU A 22 -1.116 -5.836 -3.854 1.00 1.08 H new ATOM 0 HD11 LEU A 22 -1.932 -7.676 -5.298 1.00 1.93 H new ATOM 0 HD12 LEU A 22 -1.032 -6.461 -6.236 1.00 1.93 H new ATOM 0 HD13 LEU A 22 -0.261 -8.007 -5.812 1.00 1.93 H new ATOM 0 HD21 LEU A 22 -1.328 -8.142 -2.958 1.00 2.37 H new ATOM 0 HD22 LEU A 22 0.358 -8.469 -3.423 1.00 2.37 H new ATOM 0 HD23 LEU A 22 -0.001 -7.257 -2.170 1.00 2.37 H new ATOM 347 N ALA A 23 2.386 -5.877 -7.115 1.00 0.78 N ATOM 348 CA ALA A 23 2.358 -5.715 -8.595 1.00 1.01 C ATOM 349 C ALA A 23 3.337 -6.711 -9.229 1.00 1.08 C ATOM 350 O ALA A 23 3.169 -7.128 -10.359 1.00 1.27 O ATOM 351 CB ALA A 23 2.771 -4.286 -8.956 1.00 1.34 C ATOM 0 H ALA A 23 2.870 -5.134 -6.611 1.00 0.78 H new ATOM 0 HA ALA A 23 1.352 -5.905 -8.969 1.00 1.01 H new ATOM 0 HB1 ALA A 23 2.752 -4.164 -10.039 1.00 1.34 H new ATOM 0 HB2 ALA A 23 2.077 -3.580 -8.499 1.00 1.34 H new ATOM 0 HB3 ALA A 23 3.779 -4.094 -8.587 1.00 1.34 H new ATOM 357 N ASN A 24 4.356 -7.100 -8.500 1.00 1.01 N ATOM 358 CA ASN A 24 5.351 -8.074 -9.036 1.00 1.24 C ATOM 359 C ASN A 24 4.661 -9.399 -9.384 1.00 1.14 C ATOM 360 O ASN A 24 5.199 -10.192 -10.129 1.00 1.30 O ATOM 361 CB ASN A 24 6.433 -8.327 -7.985 1.00 1.50 C ATOM 362 CG ASN A 24 7.746 -8.691 -8.681 1.00 2.23 C ATOM 363 OD1 ASN A 24 8.328 -9.722 -8.407 1.00 3.90 O ATOM 364 ND2 ASN A 24 8.240 -7.881 -9.578 1.00 2.10 N ATOM 0 H ASN A 24 4.540 -6.780 -7.549 1.00 1.01 H new ATOM 0 HA ASN A 24 5.801 -7.660 -9.938 1.00 1.24 H new ATOM 0 HB2 ASN A 24 6.570 -7.439 -7.368 1.00 1.50 H new ATOM 0 HB3 ASN A 24 6.126 -9.134 -7.319 1.00 1.50 H new ATOM 0 HD21 ASN A 24 9.114 -8.114 -10.049 1.00 2.10 H new ATOM 0 HD22 ASN A 24 7.751 -7.016 -9.808 1.00 2.10 H new ATOM 371 N PHE A 25 3.477 -9.640 -8.838 1.00 0.97 N ATOM 372 CA PHE A 25 2.710 -10.916 -9.113 1.00 1.02 C ATOM 373 C PHE A 25 2.892 -11.391 -10.569 1.00 1.14 C ATOM 374 O PHE A 25 2.968 -12.574 -10.839 1.00 1.51 O ATOM 375 CB PHE A 25 1.220 -10.658 -8.858 1.00 0.85 C ATOM 376 CG PHE A 25 0.865 -11.068 -7.449 1.00 0.92 C ATOM 377 CD1 PHE A 25 1.494 -10.454 -6.361 1.00 1.67 C ATOM 378 CD2 PHE A 25 -0.095 -12.064 -7.233 1.00 2.32 C ATOM 379 CE1 PHE A 25 1.162 -10.834 -5.055 1.00 1.86 C ATOM 380 CE2 PHE A 25 -0.426 -12.445 -5.928 1.00 2.42 C ATOM 381 CZ PHE A 25 0.203 -11.830 -4.839 1.00 1.41 C ATOM 0 H PHE A 25 3.004 -8.996 -8.204 1.00 0.97 H new ATOM 0 HA PHE A 25 3.094 -11.694 -8.453 1.00 1.02 H new ATOM 0 HB2 PHE A 25 0.993 -9.602 -9.008 1.00 0.85 H new ATOM 0 HB3 PHE A 25 0.617 -11.218 -9.573 1.00 0.85 H new ATOM 0 HD1 PHE A 25 2.236 -9.687 -6.528 1.00 1.67 H new ATOM 0 HD2 PHE A 25 -0.580 -12.538 -8.074 1.00 2.32 H new ATOM 0 HE1 PHE A 25 1.646 -10.359 -4.215 1.00 1.86 H new ATOM 0 HE2 PHE A 25 -1.166 -13.213 -5.761 1.00 2.42 H new ATOM 0 HZ PHE A 25 -0.052 -12.124 -3.832 1.00 1.41 H new ATOM 391 N GLU A 26 2.979 -10.469 -11.497 1.00 1.02 N ATOM 392 CA GLU A 26 3.176 -10.846 -12.934 1.00 1.21 C ATOM 393 C GLU A 26 2.083 -11.819 -13.396 1.00 1.24 C ATOM 394 O GLU A 26 2.261 -12.548 -14.354 1.00 1.64 O ATOM 395 CB GLU A 26 4.544 -11.509 -13.099 1.00 1.75 C ATOM 396 CG GLU A 26 5.026 -11.334 -14.540 1.00 2.55 C ATOM 397 CD GLU A 26 6.556 -11.316 -14.569 1.00 2.85 C ATOM 398 OE1 GLU A 26 7.127 -10.343 -14.103 1.00 2.99 O ATOM 399 OE2 GLU A 26 7.131 -12.276 -15.055 1.00 3.79 O ATOM 0 H GLU A 26 2.922 -9.466 -11.321 1.00 1.02 H new ATOM 0 HA GLU A 26 3.120 -9.943 -13.542 1.00 1.21 H new ATOM 0 HB2 GLU A 26 5.261 -11.065 -12.408 1.00 1.75 H new ATOM 0 HB3 GLU A 26 4.478 -12.569 -12.853 1.00 1.75 H new ATOM 0 HG2 GLU A 26 4.650 -12.146 -15.162 1.00 2.55 H new ATOM 0 HG3 GLU A 26 4.633 -10.406 -14.956 1.00 2.55 H new ATOM 406 N LYS A 27 0.957 -11.833 -12.730 1.00 1.23 N ATOM 407 CA LYS A 27 -0.148 -12.751 -13.131 1.00 1.68 C ATOM 408 C LYS A 27 -1.478 -12.119 -12.731 1.00 1.93 C ATOM 409 O LYS A 27 -2.252 -11.692 -13.567 1.00 2.22 O ATOM 410 CB LYS A 27 0.016 -14.094 -12.417 1.00 2.19 C ATOM 411 CG LYS A 27 0.828 -15.045 -13.299 1.00 2.19 C ATOM 412 CD LYS A 27 0.370 -16.485 -13.051 1.00 3.10 C ATOM 413 CE LYS A 27 0.950 -16.986 -11.727 1.00 3.46 C ATOM 414 NZ LYS A 27 0.087 -16.527 -10.601 1.00 5.08 N ATOM 0 H LYS A 27 0.756 -11.244 -11.922 1.00 1.23 H new ATOM 0 HA LYS A 27 -0.123 -12.915 -14.208 1.00 1.68 H new ATOM 0 HB2 LYS A 27 0.518 -13.950 -11.460 1.00 2.19 H new ATOM 0 HB3 LYS A 27 -0.962 -14.526 -12.202 1.00 2.19 H new ATOM 0 HG2 LYS A 27 0.696 -14.786 -14.350 1.00 2.19 H new ATOM 0 HG3 LYS A 27 1.891 -14.946 -13.077 1.00 2.19 H new ATOM 0 HD2 LYS A 27 -0.719 -16.532 -13.024 1.00 3.10 H new ATOM 0 HD3 LYS A 27 0.696 -17.127 -13.869 1.00 3.10 H new ATOM 0 HE2 LYS A 27 1.010 -18.074 -11.733 1.00 3.46 H new ATOM 0 HE3 LYS A 27 1.965 -16.611 -11.597 1.00 3.46 H new ATOM 0 HZ1 LYS A 27 0.012 -17.283 -9.891 1.00 5.08 H new ATOM 0 HZ2 LYS A 27 0.507 -15.682 -10.164 1.00 5.08 H new ATOM 0 HZ3 LYS A 27 -0.861 -16.296 -10.962 1.00 5.08 H new ATOM 428 N ASN A 28 -1.736 -12.045 -11.453 1.00 2.04 N ATOM 429 CA ASN A 28 -3.003 -11.426 -10.972 1.00 2.53 C ATOM 430 C ASN A 28 -2.817 -9.907 -10.810 1.00 2.35 C ATOM 431 O ASN A 28 -3.691 -9.224 -10.313 1.00 2.92 O ATOM 432 CB ASN A 28 -3.365 -12.033 -9.615 1.00 2.74 C ATOM 433 CG ASN A 28 -4.886 -12.102 -9.474 1.00 3.78 C ATOM 434 OD1 ASN A 28 -5.460 -11.443 -8.630 1.00 4.58 O ATOM 435 ND2 ASN A 28 -5.569 -12.876 -10.272 1.00 4.35 N ATOM 0 H ASN A 28 -1.119 -12.389 -10.717 1.00 2.04 H new ATOM 0 HA ASN A 28 -3.797 -11.615 -11.695 1.00 2.53 H new ATOM 0 HB2 ASN A 28 -2.936 -13.031 -9.525 1.00 2.74 H new ATOM 0 HB3 ASN A 28 -2.942 -11.431 -8.811 1.00 2.74 H new ATOM 0 HD21 ASN A 28 -6.584 -12.928 -10.187 1.00 4.35 H new ATOM 0 HD22 ASN A 28 -5.088 -13.430 -10.981 1.00 4.35 H new ATOM 442 N VAL A 29 -1.682 -9.373 -11.211 1.00 1.91 N ATOM 443 CA VAL A 29 -1.437 -7.906 -11.063 1.00 2.13 C ATOM 444 C VAL A 29 -0.453 -7.459 -12.155 1.00 2.56 C ATOM 445 O VAL A 29 0.496 -6.738 -11.894 1.00 3.53 O ATOM 446 CB VAL A 29 -0.803 -7.609 -9.703 1.00 1.61 C ATOM 447 CG1 VAL A 29 -1.076 -6.153 -9.326 1.00 1.98 C ATOM 448 CG2 VAL A 29 -1.373 -8.523 -8.608 1.00 1.31 C ATOM 0 H VAL A 29 -0.916 -9.896 -11.635 1.00 1.91 H new ATOM 0 HA VAL A 29 -2.386 -7.377 -11.148 1.00 2.13 H new ATOM 0 HB VAL A 29 0.269 -7.791 -9.781 1.00 1.61 H new ATOM 0 HG11 VAL A 29 -0.626 -5.937 -8.357 1.00 1.98 H new ATOM 0 HG12 VAL A 29 -0.645 -5.495 -10.081 1.00 1.98 H new ATOM 0 HG13 VAL A 29 -2.152 -5.987 -9.271 1.00 1.98 H new ATOM 0 HG21 VAL A 29 -0.901 -8.286 -7.654 1.00 1.31 H new ATOM 0 HG22 VAL A 29 -2.449 -8.369 -8.529 1.00 1.31 H new ATOM 0 HG23 VAL A 29 -1.173 -9.564 -8.863 1.00 1.31 H new ATOM 496 N ILE A 33 -4.632 -4.447 -14.893 1.00 2.94 N ATOM 497 CA ILE A 33 -5.551 -5.337 -14.120 1.00 1.77 C ATOM 498 C ILE A 33 -6.563 -4.484 -13.355 1.00 1.89 C ATOM 499 O ILE A 33 -6.312 -3.333 -13.050 1.00 2.74 O ATOM 500 CB ILE A 33 -4.764 -6.205 -13.120 1.00 1.90 C ATOM 501 CG1 ILE A 33 -3.359 -6.548 -13.655 1.00 2.26 C ATOM 502 CG2 ILE A 33 -5.529 -7.503 -12.877 1.00 2.68 C ATOM 503 CD1 ILE A 33 -3.456 -7.277 -14.996 1.00 2.20 C ATOM 0 HA ILE A 33 -6.066 -5.992 -14.822 1.00 1.77 H new ATOM 0 HB ILE A 33 -4.652 -5.641 -12.194 1.00 1.90 H new ATOM 0 HG12 ILE A 33 -2.776 -5.635 -13.773 1.00 2.26 H new ATOM 0 HG13 ILE A 33 -2.832 -7.172 -12.933 1.00 2.26 H new ATOM 0 HG21 ILE A 33 -4.978 -8.123 -12.170 1.00 2.68 H new ATOM 0 HG22 ILE A 33 -6.513 -7.274 -12.469 1.00 2.68 H new ATOM 0 HG23 ILE A 33 -5.643 -8.040 -13.819 1.00 2.68 H new ATOM 0 HD11 ILE A 33 -2.454 -7.510 -15.357 1.00 2.20 H new ATOM 0 HD12 ILE A 33 -4.020 -8.201 -14.868 1.00 2.20 H new ATOM 0 HD13 ILE A 33 -3.963 -6.640 -15.721 1.00 2.20 H new ATOM 515 N HIS A 34 -7.704 -5.043 -13.038 1.00 1.61 N ATOM 516 CA HIS A 34 -8.737 -4.273 -12.286 1.00 1.78 C ATOM 517 C HIS A 34 -8.221 -3.989 -10.874 1.00 1.50 C ATOM 518 O HIS A 34 -8.431 -2.921 -10.330 1.00 1.78 O ATOM 519 CB HIS A 34 -10.033 -5.086 -12.208 1.00 2.23 C ATOM 520 CG HIS A 34 -9.745 -6.451 -11.643 1.00 2.18 C ATOM 521 ND1 HIS A 34 -9.798 -6.715 -10.283 1.00 2.58 N ATOM 522 CD2 HIS A 34 -9.408 -7.640 -12.242 1.00 3.00 C ATOM 523 CE1 HIS A 34 -9.501 -8.016 -10.111 1.00 2.88 C ATOM 524 NE2 HIS A 34 -9.255 -8.627 -11.273 1.00 3.10 N ATOM 0 H HIS A 34 -7.964 -6.002 -13.269 1.00 1.61 H new ATOM 0 HA HIS A 34 -8.938 -3.332 -12.799 1.00 1.78 H new ATOM 0 HB2 HIS A 34 -10.760 -4.569 -11.582 1.00 2.23 H new ATOM 0 HB3 HIS A 34 -10.475 -5.179 -13.200 1.00 2.23 H new ATOM 0 HD2 HIS A 34 -9.281 -7.787 -13.304 1.00 3.00 H new ATOM 0 HE1 HIS A 34 -9.466 -8.507 -9.150 1.00 2.88 H new ATOM 0 HE2 HIS A 34 -9.008 -9.606 -11.419 1.00 3.10 H new ATOM 532 N LYS A 35 -7.540 -4.938 -10.284 1.00 1.33 N ATOM 533 CA LYS A 35 -6.994 -4.736 -8.908 1.00 1.18 C ATOM 534 C LYS A 35 -5.554 -4.196 -8.979 1.00 1.02 C ATOM 535 O LYS A 35 -4.954 -3.897 -7.963 1.00 0.96 O ATOM 536 CB LYS A 35 -6.998 -6.072 -8.162 1.00 1.47 C ATOM 537 CG LYS A 35 -7.274 -5.828 -6.677 1.00 1.98 C ATOM 538 CD LYS A 35 -7.603 -7.157 -5.992 1.00 2.13 C ATOM 539 CE LYS A 35 -8.925 -7.703 -6.539 1.00 2.60 C ATOM 540 NZ LYS A 35 -9.694 -8.342 -5.433 1.00 3.00 N ATOM 0 H LYS A 35 -7.338 -5.848 -10.698 1.00 1.33 H new ATOM 0 HA LYS A 35 -7.617 -4.014 -8.381 1.00 1.18 H new ATOM 0 HB2 LYS A 35 -7.758 -6.732 -8.580 1.00 1.47 H new ATOM 0 HB3 LYS A 35 -6.038 -6.573 -8.287 1.00 1.47 H new ATOM 0 HG2 LYS A 35 -6.405 -5.369 -6.206 1.00 1.98 H new ATOM 0 HG3 LYS A 35 -8.104 -5.132 -6.560 1.00 1.98 H new ATOM 0 HD2 LYS A 35 -6.802 -7.875 -6.165 1.00 2.13 H new ATOM 0 HD3 LYS A 35 -7.675 -7.014 -4.914 1.00 2.13 H new ATOM 0 HE2 LYS A 35 -9.508 -6.896 -6.983 1.00 2.60 H new ATOM 0 HE3 LYS A 35 -8.732 -8.429 -7.329 1.00 2.60 H new ATOM 0 HZ1 LYS A 35 -10.592 -8.713 -5.804 1.00 3.00 H new ATOM 0 HZ2 LYS A 35 -9.138 -9.122 -5.029 1.00 3.00 H new ATOM 0 HZ3 LYS A 35 -9.890 -7.637 -4.694 1.00 3.00 H new ATOM 554 N TYR A 36 -4.994 -4.071 -10.162 1.00 1.11 N ATOM 555 CA TYR A 36 -3.600 -3.555 -10.289 1.00 1.15 C ATOM 556 C TYR A 36 -3.573 -2.062 -9.914 1.00 1.00 C ATOM 557 O TYR A 36 -2.568 -1.552 -9.456 1.00 1.17 O ATOM 558 CB TYR A 36 -3.128 -3.780 -11.743 1.00 1.39 C ATOM 559 CG TYR A 36 -1.829 -3.055 -12.020 1.00 1.59 C ATOM 560 CD1 TYR A 36 -1.838 -1.688 -12.320 1.00 2.86 C ATOM 561 CD2 TYR A 36 -0.621 -3.757 -11.986 1.00 1.84 C ATOM 562 CE1 TYR A 36 -0.637 -1.024 -12.584 1.00 3.13 C ATOM 563 CE2 TYR A 36 0.580 -3.095 -12.249 1.00 1.98 C ATOM 564 CZ TYR A 36 0.574 -1.727 -12.549 1.00 2.16 C ATOM 565 OH TYR A 36 1.760 -1.071 -12.809 1.00 2.50 O ATOM 0 H TYR A 36 -5.448 -4.306 -11.045 1.00 1.11 H new ATOM 0 HA TYR A 36 -2.926 -4.082 -9.614 1.00 1.15 H new ATOM 0 HB2 TYR A 36 -2.997 -4.847 -11.924 1.00 1.39 H new ATOM 0 HB3 TYR A 36 -3.895 -3.432 -12.434 1.00 1.39 H new ATOM 0 HD1 TYR A 36 -2.772 -1.147 -12.347 1.00 2.86 H new ATOM 0 HD2 TYR A 36 -0.616 -4.812 -11.756 1.00 1.84 H new ATOM 0 HE1 TYR A 36 -0.643 0.031 -12.815 1.00 3.13 H new ATOM 0 HE2 TYR A 36 1.513 -3.638 -12.221 1.00 1.98 H new ATOM 0 HH TYR A 36 2.505 -1.704 -12.742 1.00 2.50 H new ATOM 575 N ASN A 37 -4.667 -1.367 -10.101 1.00 0.84 N ATOM 576 CA ASN A 37 -4.707 0.087 -9.751 1.00 0.92 C ATOM 577 C ASN A 37 -4.723 0.269 -8.223 1.00 0.71 C ATOM 578 O ASN A 37 -4.545 1.365 -7.725 1.00 0.85 O ATOM 579 CB ASN A 37 -5.967 0.715 -10.350 1.00 1.09 C ATOM 580 CG ASN A 37 -5.697 2.184 -10.684 1.00 2.42 C ATOM 581 OD1 ASN A 37 -6.434 3.058 -10.271 1.00 3.92 O ATOM 582 ND2 ASN A 37 -4.665 2.492 -11.418 1.00 3.04 N ATOM 0 H ASN A 37 -5.535 -1.744 -10.481 1.00 0.84 H new ATOM 0 HA ASN A 37 -3.820 0.574 -10.155 1.00 0.92 H new ATOM 0 HB2 ASN A 37 -6.263 0.175 -11.250 1.00 1.09 H new ATOM 0 HB3 ASN A 37 -6.795 0.638 -9.645 1.00 1.09 H new ATOM 0 HD21 ASN A 37 -4.475 3.468 -11.647 1.00 3.04 H new ATOM 0 HD22 ASN A 37 -4.048 1.757 -11.764 1.00 3.04 H new ATOM 589 N ALA A 38 -4.945 -0.789 -7.479 1.00 0.57 N ATOM 590 CA ALA A 38 -4.984 -0.678 -5.988 1.00 0.60 C ATOM 591 C ALA A 38 -3.571 -0.505 -5.430 1.00 0.54 C ATOM 592 O ALA A 38 -3.343 0.236 -4.493 1.00 0.59 O ATOM 593 CB ALA A 38 -5.571 -1.970 -5.411 1.00 0.75 C ATOM 0 H ALA A 38 -5.101 -1.729 -7.844 1.00 0.57 H new ATOM 0 HA ALA A 38 -5.592 0.184 -5.714 1.00 0.60 H new ATOM 0 HB1 ALA A 38 -5.604 -1.901 -4.324 1.00 0.75 H new ATOM 0 HB2 ALA A 38 -6.580 -2.115 -5.797 1.00 0.75 H new ATOM 0 HB3 ALA A 38 -4.947 -2.815 -5.702 1.00 0.75 H new ATOM 599 N TYR A 39 -2.634 -1.221 -5.980 1.00 0.59 N ATOM 600 CA TYR A 39 -1.221 -1.165 -5.476 1.00 0.68 C ATOM 601 C TYR A 39 -0.432 -0.095 -6.227 1.00 0.64 C ATOM 602 O TYR A 39 0.589 0.370 -5.758 1.00 0.71 O ATOM 603 CB TYR A 39 -0.551 -2.541 -5.657 1.00 0.83 C ATOM 604 CG TYR A 39 -1.607 -3.618 -5.578 1.00 0.80 C ATOM 605 CD1 TYR A 39 -2.302 -3.820 -4.386 1.00 1.53 C ATOM 606 CD2 TYR A 39 -1.921 -4.369 -6.712 1.00 1.82 C ATOM 607 CE1 TYR A 39 -3.313 -4.782 -4.322 1.00 1.59 C ATOM 608 CE2 TYR A 39 -2.928 -5.336 -6.651 1.00 1.78 C ATOM 609 CZ TYR A 39 -3.627 -5.543 -5.454 1.00 0.82 C ATOM 610 OH TYR A 39 -4.624 -6.494 -5.393 1.00 0.86 O ATOM 0 H TYR A 39 -2.781 -1.853 -6.767 1.00 0.59 H new ATOM 0 HA TYR A 39 -1.233 -0.908 -4.417 1.00 0.68 H new ATOM 0 HB2 TYR A 39 -0.039 -2.586 -6.618 1.00 0.83 H new ATOM 0 HB3 TYR A 39 0.203 -2.696 -4.886 1.00 0.83 H new ATOM 0 HD1 TYR A 39 -2.059 -3.233 -3.513 1.00 1.53 H new ATOM 0 HD2 TYR A 39 -1.386 -4.203 -7.636 1.00 1.82 H new ATOM 0 HE1 TYR A 39 -3.852 -4.938 -3.399 1.00 1.59 H new ATOM 0 HE2 TYR A 39 -3.167 -5.923 -7.525 1.00 1.78 H new ATOM 0 HH TYR A 39 -4.714 -6.930 -6.266 1.00 0.86 H new ATOM 620 N ARG A 40 -0.896 0.305 -7.382 1.00 0.64 N ATOM 621 CA ARG A 40 -0.177 1.354 -8.151 1.00 0.71 C ATOM 622 C ARG A 40 -0.572 2.719 -7.587 1.00 0.65 C ATOM 623 O ARG A 40 0.250 3.606 -7.440 1.00 0.78 O ATOM 624 CB ARG A 40 -0.573 1.256 -9.623 1.00 0.78 C ATOM 625 CG ARG A 40 0.373 2.113 -10.467 1.00 1.12 C ATOM 626 CD ARG A 40 1.789 1.530 -10.406 1.00 0.82 C ATOM 627 NE ARG A 40 2.485 1.783 -11.707 1.00 1.64 N ATOM 628 CZ ARG A 40 3.790 1.638 -11.829 1.00 2.29 C ATOM 629 NH1 ARG A 40 4.537 1.252 -10.821 1.00 2.99 N ATOM 630 NH2 ARG A 40 4.351 1.879 -12.982 1.00 3.23 N ATOM 0 H ARG A 40 -1.743 -0.052 -7.824 1.00 0.64 H new ATOM 0 HA ARG A 40 0.902 1.222 -8.068 1.00 0.71 H new ATOM 0 HB2 ARG A 40 -0.531 0.218 -9.953 1.00 0.78 H new ATOM 0 HB3 ARG A 40 -1.601 1.592 -9.757 1.00 0.78 H new ATOM 0 HG2 ARG A 40 0.026 2.145 -11.500 1.00 1.12 H new ATOM 0 HG3 ARG A 40 0.375 3.139 -10.100 1.00 1.12 H new ATOM 0 HD2 ARG A 40 2.347 1.985 -9.588 1.00 0.82 H new ATOM 0 HD3 ARG A 40 1.746 0.459 -10.206 1.00 0.82 H new ATOM 0 HE ARG A 40 1.938 2.074 -12.517 1.00 1.64 H new ATOM 0 HH11 ARG A 40 4.110 1.056 -9.916 1.00 2.99 H new ATOM 0 HH12 ARG A 40 5.544 1.148 -10.943 1.00 2.99 H new ATOM 0 HH21 ARG A 40 3.781 2.175 -13.774 1.00 3.23 H new ATOM 0 HH22 ARG A 40 5.359 1.771 -13.091 1.00 3.23 H new ATOM 644 N LYS A 41 -1.828 2.883 -7.252 1.00 0.57 N ATOM 645 CA LYS A 41 -2.293 4.178 -6.679 1.00 0.62 C ATOM 646 C LYS A 41 -1.859 4.266 -5.215 1.00 0.52 C ATOM 647 O LYS A 41 -1.383 5.290 -4.764 1.00 0.56 O ATOM 648 CB LYS A 41 -3.820 4.256 -6.766 1.00 0.71 C ATOM 649 CG LYS A 41 -4.261 5.720 -6.694 1.00 1.72 C ATOM 650 CD LYS A 41 -5.760 5.790 -6.397 1.00 2.55 C ATOM 651 CE LYS A 41 -6.541 5.801 -7.711 1.00 2.81 C ATOM 652 NZ LYS A 41 -8.000 5.713 -7.423 1.00 4.02 N ATOM 0 H LYS A 41 -2.552 2.171 -7.352 1.00 0.57 H new ATOM 0 HA LYS A 41 -1.857 5.005 -7.240 1.00 0.62 H new ATOM 0 HB2 LYS A 41 -4.165 3.806 -7.697 1.00 0.71 H new ATOM 0 HB3 LYS A 41 -4.271 3.689 -5.952 1.00 0.71 H new ATOM 0 HG2 LYS A 41 -3.701 6.241 -5.917 1.00 1.72 H new ATOM 0 HG3 LYS A 41 -4.043 6.223 -7.636 1.00 1.72 H new ATOM 0 HD2 LYS A 41 -6.061 4.936 -5.790 1.00 2.55 H new ATOM 0 HD3 LYS A 41 -5.986 6.687 -5.820 1.00 2.55 H new ATOM 0 HE2 LYS A 41 -6.324 6.713 -8.268 1.00 2.81 H new ATOM 0 HE3 LYS A 41 -6.232 4.964 -8.337 1.00 2.81 H new ATOM 0 HZ1 LYS A 41 -8.531 5.720 -8.317 1.00 4.02 H new ATOM 0 HZ2 LYS A 41 -8.200 4.831 -6.909 1.00 4.02 H new ATOM 0 HZ3 LYS A 41 -8.289 6.526 -6.842 1.00 4.02 H new ATOM 666 N ALA A 42 -2.013 3.196 -4.469 1.00 0.46 N ATOM 667 CA ALA A 42 -1.602 3.218 -3.033 1.00 0.45 C ATOM 668 C ALA A 42 -0.091 3.413 -2.951 1.00 0.49 C ATOM 669 O ALA A 42 0.391 4.231 -2.202 1.00 0.71 O ATOM 670 CB ALA A 42 -1.970 1.898 -2.353 1.00 0.53 C ATOM 0 H ALA A 42 -2.405 2.312 -4.794 1.00 0.46 H new ATOM 0 HA ALA A 42 -2.119 4.035 -2.529 1.00 0.45 H new ATOM 0 HB1 ALA A 42 -1.664 1.930 -1.307 1.00 0.53 H new ATOM 0 HB2 ALA A 42 -3.048 1.747 -2.411 1.00 0.53 H new ATOM 0 HB3 ALA A 42 -1.461 1.076 -2.855 1.00 0.53 H new ATOM 676 N ALA A 43 0.653 2.664 -3.722 1.00 0.47 N ATOM 677 CA ALA A 43 2.141 2.792 -3.705 1.00 0.58 C ATOM 678 C ALA A 43 2.546 4.211 -4.125 1.00 0.58 C ATOM 679 O ALA A 43 3.615 4.680 -3.785 1.00 0.67 O ATOM 680 CB ALA A 43 2.742 1.781 -4.676 1.00 0.76 C ATOM 0 H ALA A 43 0.291 1.963 -4.368 1.00 0.47 H new ATOM 0 HA ALA A 43 2.511 2.599 -2.698 1.00 0.58 H new ATOM 0 HB1 ALA A 43 3.828 1.870 -4.668 1.00 0.76 H new ATOM 0 HB2 ALA A 43 2.458 0.773 -4.374 1.00 0.76 H new ATOM 0 HB3 ALA A 43 2.370 1.977 -5.682 1.00 0.76 H new ATOM 686 N SER A 44 1.704 4.897 -4.860 1.00 0.61 N ATOM 687 CA SER A 44 2.044 6.286 -5.294 1.00 0.73 C ATOM 688 C SER A 44 2.004 7.220 -4.078 1.00 0.55 C ATOM 689 O SER A 44 2.913 7.994 -3.847 1.00 0.47 O ATOM 690 CB SER A 44 1.029 6.758 -6.335 1.00 0.95 C ATOM 691 OG SER A 44 1.168 5.976 -7.515 1.00 1.70 O ATOM 0 H SER A 44 0.797 4.554 -5.177 1.00 0.61 H new ATOM 0 HA SER A 44 3.042 6.299 -5.732 1.00 0.73 H new ATOM 0 HB2 SER A 44 0.017 6.666 -5.941 1.00 0.95 H new ATOM 0 HB3 SER A 44 1.188 7.812 -6.563 1.00 0.95 H new ATOM 0 HG SER A 44 1.151 5.025 -7.281 1.00 1.70 H new ATOM 697 N VAL A 45 0.952 7.147 -3.303 1.00 0.59 N ATOM 698 CA VAL A 45 0.830 8.019 -2.094 1.00 0.49 C ATOM 699 C VAL A 45 1.467 7.326 -0.868 1.00 0.46 C ATOM 700 O VAL A 45 1.495 7.880 0.214 1.00 0.83 O ATOM 701 CB VAL A 45 -0.663 8.278 -1.828 1.00 0.60 C ATOM 702 CG1 VAL A 45 -1.393 6.944 -1.646 1.00 0.69 C ATOM 703 CG2 VAL A 45 -0.842 9.126 -0.563 1.00 0.58 C ATOM 0 H VAL A 45 0.166 6.516 -3.457 1.00 0.59 H new ATOM 0 HA VAL A 45 1.350 8.961 -2.266 1.00 0.49 H new ATOM 0 HB VAL A 45 -1.080 8.815 -2.680 1.00 0.60 H new ATOM 0 HG11 VAL A 45 -2.450 7.131 -1.458 1.00 0.69 H new ATOM 0 HG12 VAL A 45 -1.286 6.344 -2.550 1.00 0.69 H new ATOM 0 HG13 VAL A 45 -0.963 6.406 -0.801 1.00 0.69 H new ATOM 0 HG21 VAL A 45 -1.904 9.300 -0.389 1.00 0.58 H new ATOM 0 HG22 VAL A 45 -0.416 8.600 0.291 1.00 0.58 H new ATOM 0 HG23 VAL A 45 -0.334 10.082 -0.691 1.00 0.58 H new ATOM 713 N ILE A 46 1.963 6.124 -1.028 1.00 0.45 N ATOM 714 CA ILE A 46 2.580 5.396 0.118 1.00 0.65 C ATOM 715 C ILE A 46 4.088 5.672 0.143 1.00 0.52 C ATOM 716 O ILE A 46 4.636 6.104 1.138 1.00 0.63 O ATOM 717 CB ILE A 46 2.287 3.879 -0.056 1.00 1.09 C ATOM 718 CG1 ILE A 46 0.914 3.520 0.548 1.00 1.09 C ATOM 719 CG2 ILE A 46 3.365 2.998 0.597 1.00 1.88 C ATOM 720 CD1 ILE A 46 0.826 3.956 2.017 1.00 1.25 C ATOM 0 H ILE A 46 1.966 5.614 -1.911 1.00 0.45 H new ATOM 0 HA ILE A 46 2.162 5.733 1.066 1.00 0.65 H new ATOM 0 HB ILE A 46 2.288 3.683 -1.128 1.00 1.09 H new ATOM 0 HG12 ILE A 46 0.123 4.003 -0.026 1.00 1.09 H new ATOM 0 HG13 ILE A 46 0.750 2.445 0.474 1.00 1.09 H new ATOM 0 HG21 ILE A 46 3.115 1.947 0.448 1.00 1.88 H new ATOM 0 HG22 ILE A 46 4.332 3.209 0.141 1.00 1.88 H new ATOM 0 HG23 ILE A 46 3.412 3.212 1.665 1.00 1.88 H new ATOM 0 HD11 ILE A 46 -0.152 3.691 2.417 1.00 1.25 H new ATOM 0 HD12 ILE A 46 1.602 3.453 2.593 1.00 1.25 H new ATOM 0 HD13 ILE A 46 0.965 5.035 2.085 1.00 1.25 H new ATOM 732 N ALA A 47 4.760 5.377 -0.937 1.00 0.47 N ATOM 733 CA ALA A 47 6.233 5.576 -0.985 1.00 0.45 C ATOM 734 C ALA A 47 6.571 7.042 -0.685 1.00 0.48 C ATOM 735 O ALA A 47 7.584 7.339 -0.079 1.00 0.55 O ATOM 736 CB ALA A 47 6.745 5.175 -2.363 1.00 0.53 C ATOM 0 H ALA A 47 4.347 5.005 -1.792 1.00 0.47 H new ATOM 0 HA ALA A 47 6.716 4.954 -0.232 1.00 0.45 H new ATOM 0 HB1 ALA A 47 7.825 5.318 -2.406 1.00 0.53 H new ATOM 0 HB2 ALA A 47 6.510 4.127 -2.547 1.00 0.53 H new ATOM 0 HB3 ALA A 47 6.267 5.793 -3.123 1.00 0.53 H new ATOM 742 N LYS A 48 5.708 7.956 -1.060 1.00 0.54 N ATOM 743 CA LYS A 48 5.961 9.393 -0.742 1.00 0.71 C ATOM 744 C LYS A 48 5.814 9.544 0.773 1.00 0.75 C ATOM 745 O LYS A 48 6.556 10.253 1.425 1.00 0.87 O ATOM 746 CB LYS A 48 4.932 10.274 -1.456 1.00 0.90 C ATOM 747 CG LYS A 48 5.249 10.315 -2.953 1.00 1.53 C ATOM 748 CD LYS A 48 4.888 11.693 -3.513 1.00 1.72 C ATOM 749 CE LYS A 48 5.968 12.702 -3.119 1.00 2.50 C ATOM 750 NZ LYS A 48 6.039 13.780 -4.145 1.00 3.15 N ATOM 0 H LYS A 48 4.845 7.769 -1.570 1.00 0.54 H new ATOM 0 HA LYS A 48 6.954 9.698 -1.072 1.00 0.71 H new ATOM 0 HB2 LYS A 48 3.928 9.881 -1.296 1.00 0.90 H new ATOM 0 HB3 LYS A 48 4.950 11.282 -1.042 1.00 0.90 H new ATOM 0 HG2 LYS A 48 6.307 10.109 -3.117 1.00 1.53 H new ATOM 0 HG3 LYS A 48 4.689 9.540 -3.476 1.00 1.53 H new ATOM 0 HD2 LYS A 48 4.799 11.644 -4.598 1.00 1.72 H new ATOM 0 HD3 LYS A 48 3.919 12.012 -3.128 1.00 1.72 H new ATOM 0 HE2 LYS A 48 5.742 13.129 -2.142 1.00 2.50 H new ATOM 0 HE3 LYS A 48 6.933 12.203 -3.033 1.00 2.50 H new ATOM 0 HZ1 LYS A 48 6.773 14.466 -3.877 1.00 3.15 H new ATOM 0 HZ2 LYS A 48 6.274 13.365 -5.069 1.00 3.15 H new ATOM 0 HZ3 LYS A 48 5.120 14.263 -4.206 1.00 3.15 H new ATOM 764 N TYR A 49 4.869 8.829 1.331 1.00 0.77 N ATOM 765 CA TYR A 49 4.635 8.834 2.807 1.00 0.94 C ATOM 766 C TYR A 49 5.962 8.494 3.518 1.00 0.78 C ATOM 767 O TYR A 49 6.832 7.913 2.899 1.00 0.75 O ATOM 768 CB TYR A 49 3.607 7.703 3.098 1.00 1.34 C ATOM 769 CG TYR A 49 2.493 8.074 4.073 1.00 1.15 C ATOM 770 CD1 TYR A 49 2.320 9.377 4.547 1.00 1.35 C ATOM 771 CD2 TYR A 49 1.603 7.071 4.478 1.00 2.81 C ATOM 772 CE1 TYR A 49 1.272 9.680 5.422 1.00 1.40 C ATOM 773 CE2 TYR A 49 0.555 7.371 5.357 1.00 2.98 C ATOM 774 CZ TYR A 49 0.388 8.676 5.828 1.00 1.58 C ATOM 775 OH TYR A 49 -0.647 8.975 6.690 1.00 1.99 O ATOM 0 H TYR A 49 4.233 8.226 0.809 1.00 0.77 H new ATOM 0 HA TYR A 49 4.273 9.802 3.153 1.00 0.94 H new ATOM 0 HB2 TYR A 49 3.155 7.393 2.156 1.00 1.34 H new ATOM 0 HB3 TYR A 49 4.142 6.840 3.494 1.00 1.34 H new ATOM 0 HD1 TYR A 49 3.000 10.156 4.235 1.00 1.35 H new ATOM 0 HD2 TYR A 49 1.726 6.063 4.111 1.00 2.81 H new ATOM 0 HE1 TYR A 49 1.146 10.690 5.784 1.00 1.40 H new ATOM 0 HE2 TYR A 49 -0.125 6.593 5.671 1.00 2.98 H new ATOM 0 HH TYR A 49 -1.499 8.923 6.209 1.00 1.99 H new ATOM 785 N PRO A 50 6.087 8.803 4.802 1.00 0.92 N ATOM 786 CA PRO A 50 7.300 8.446 5.540 1.00 0.92 C ATOM 787 C PRO A 50 7.362 6.915 5.685 1.00 1.00 C ATOM 788 O PRO A 50 8.346 6.381 6.157 1.00 1.18 O ATOM 789 CB PRO A 50 7.157 9.121 6.911 1.00 1.09 C ATOM 790 CG PRO A 50 5.796 9.855 6.923 1.00 1.27 C ATOM 791 CD PRO A 50 5.079 9.514 5.611 1.00 1.25 C ATOM 0 HA PRO A 50 8.213 8.768 5.039 1.00 0.92 H new ATOM 0 HB2 PRO A 50 7.201 8.381 7.710 1.00 1.09 H new ATOM 0 HB3 PRO A 50 7.974 9.823 7.081 1.00 1.09 H new ATOM 0 HG2 PRO A 50 5.199 9.542 7.779 1.00 1.27 H new ATOM 0 HG3 PRO A 50 5.941 10.932 7.012 1.00 1.27 H new ATOM 0 HD2 PRO A 50 4.204 8.890 5.790 1.00 1.25 H new ATOM 0 HD3 PRO A 50 4.730 10.415 5.106 1.00 1.25 H new ATOM 799 N HIS A 51 6.314 6.196 5.282 1.00 1.00 N ATOM 800 CA HIS A 51 6.320 4.705 5.387 1.00 1.20 C ATOM 801 C HIS A 51 6.111 4.291 6.841 1.00 1.10 C ATOM 802 O HIS A 51 6.059 5.112 7.735 1.00 1.58 O ATOM 803 CB HIS A 51 7.640 4.093 4.895 1.00 1.64 C ATOM 804 CG HIS A 51 8.206 4.840 3.712 1.00 1.47 C ATOM 805 ND1 HIS A 51 9.198 5.785 3.614 1.00 2.53 N flip ATOM 806 CD2 HIS A 51 7.785 4.599 2.414 1.00 2.59 C flip ATOM 807 CE1 HIS A 51 9.395 6.123 2.280 1.00 3.09 C flip ATOM 808 NE2 HIS A 51 8.522 5.378 1.600 1.00 3.05 N flip ATOM 0 H HIS A 51 5.462 6.593 4.887 1.00 1.00 H new ATOM 0 HA HIS A 51 5.512 4.336 4.755 1.00 1.20 H new ATOM 0 HB2 HIS A 51 8.366 4.098 5.708 1.00 1.64 H new ATOM 0 HB3 HIS A 51 7.476 3.051 4.620 1.00 1.64 H new ATOM 0 HD1 HIS A 51 9.713 6.179 4.401 1.00 2.53 H new ATOM 0 HD2 HIS A 51 7.008 3.912 2.111 1.00 2.59 H new ATOM 0 HE1 HIS A 51 10.102 6.835 1.880 1.00 3.09 H new ATOM 816 N LYS A 52 5.986 3.008 7.076 1.00 1.18 N ATOM 817 CA LYS A 52 5.772 2.489 8.462 1.00 1.22 C ATOM 818 C LYS A 52 4.626 3.251 9.144 1.00 1.18 C ATOM 819 O LYS A 52 4.783 3.811 10.214 1.00 1.88 O ATOM 820 CB LYS A 52 7.062 2.647 9.273 1.00 1.50 C ATOM 821 CG LYS A 52 6.909 1.941 10.622 1.00 2.29 C ATOM 822 CD LYS A 52 7.811 2.616 11.658 1.00 2.55 C ATOM 823 CE LYS A 52 9.261 2.185 11.432 1.00 3.52 C ATOM 824 NZ LYS A 52 10.053 2.436 12.670 1.00 4.37 N ATOM 0 H LYS A 52 6.024 2.288 6.355 1.00 1.18 H new ATOM 0 HA LYS A 52 5.505 1.433 8.410 1.00 1.22 H new ATOM 0 HB2 LYS A 52 7.903 2.225 8.723 1.00 1.50 H new ATOM 0 HB3 LYS A 52 7.280 3.704 9.427 1.00 1.50 H new ATOM 0 HG2 LYS A 52 5.870 1.980 10.949 1.00 2.29 H new ATOM 0 HG3 LYS A 52 7.173 0.888 10.525 1.00 2.29 H new ATOM 0 HD2 LYS A 52 7.726 3.700 11.578 1.00 2.55 H new ATOM 0 HD3 LYS A 52 7.493 2.345 12.665 1.00 2.55 H new ATOM 0 HE2 LYS A 52 9.301 1.128 11.170 1.00 3.52 H new ATOM 0 HE3 LYS A 52 9.689 2.737 10.595 1.00 3.52 H new ATOM 0 HZ1 LYS A 52 11.039 2.143 12.517 1.00 4.37 H new ATOM 0 HZ2 LYS A 52 10.025 3.450 12.901 1.00 4.37 H new ATOM 0 HZ3 LYS A 52 9.648 1.891 13.458 1.00 4.37 H new ATOM 838 N ILE A 53 3.480 3.273 8.521 1.00 1.57 N ATOM 839 CA ILE A 53 2.313 3.993 9.111 1.00 1.76 C ATOM 840 C ILE A 53 1.907 3.312 10.420 1.00 1.74 C ATOM 841 O ILE A 53 1.429 2.193 10.426 1.00 2.01 O ATOM 842 CB ILE A 53 1.137 3.961 8.127 1.00 1.95 C ATOM 843 CG1 ILE A 53 1.574 4.559 6.788 1.00 2.65 C ATOM 844 CG2 ILE A 53 -0.028 4.783 8.685 1.00 2.29 C ATOM 845 CD1 ILE A 53 0.625 4.084 5.687 1.00 3.30 C ATOM 0 H ILE A 53 3.300 2.821 7.624 1.00 1.57 H new ATOM 0 HA ILE A 53 2.587 5.029 9.309 1.00 1.76 H new ATOM 0 HB ILE A 53 0.820 2.928 7.984 1.00 1.95 H new ATOM 0 HG12 ILE A 53 1.568 5.648 6.844 1.00 2.65 H new ATOM 0 HG13 ILE A 53 2.596 4.257 6.558 1.00 2.65 H new ATOM 0 HG21 ILE A 53 -0.861 4.757 7.982 1.00 2.29 H new ATOM 0 HG22 ILE A 53 -0.345 4.363 9.640 1.00 2.29 H new ATOM 0 HG23 ILE A 53 0.292 5.815 8.831 1.00 2.29 H new ATOM 0 HD11 ILE A 53 0.934 4.509 4.732 1.00 3.30 H new ATOM 0 HD12 ILE A 53 0.653 2.996 5.627 1.00 3.30 H new ATOM 0 HD13 ILE A 53 -0.390 4.408 5.917 1.00 3.30 H new ATOM 857 N LYS A 54 2.094 3.983 11.530 1.00 1.73 N ATOM 858 CA LYS A 54 1.721 3.387 12.847 1.00 1.82 C ATOM 859 C LYS A 54 0.274 3.762 13.195 1.00 1.78 C ATOM 860 O LYS A 54 -0.021 4.174 14.303 1.00 2.72 O ATOM 861 CB LYS A 54 2.666 3.918 13.928 1.00 2.33 C ATOM 862 CG LYS A 54 2.641 5.448 13.924 1.00 3.03 C ATOM 863 CD LYS A 54 3.027 5.968 15.311 1.00 3.27 C ATOM 864 CE LYS A 54 2.479 7.384 15.496 1.00 4.49 C ATOM 865 NZ LYS A 54 2.634 7.794 16.921 1.00 4.70 N ATOM 0 H LYS A 54 2.491 4.921 11.579 1.00 1.73 H new ATOM 0 HA LYS A 54 1.804 2.302 12.791 1.00 1.82 H new ATOM 0 HB2 LYS A 54 2.365 3.542 14.906 1.00 2.33 H new ATOM 0 HB3 LYS A 54 3.680 3.560 13.747 1.00 2.33 H new ATOM 0 HG2 LYS A 54 3.333 5.832 13.174 1.00 3.03 H new ATOM 0 HG3 LYS A 54 1.648 5.805 13.653 1.00 3.03 H new ATOM 0 HD2 LYS A 54 2.628 5.309 16.082 1.00 3.27 H new ATOM 0 HD3 LYS A 54 4.111 5.969 15.422 1.00 3.27 H new ATOM 0 HE2 LYS A 54 3.011 8.079 14.846 1.00 4.49 H new ATOM 0 HE3 LYS A 54 1.428 7.419 15.208 1.00 4.49 H new ATOM 0 HZ1 LYS A 54 2.262 8.757 17.048 1.00 4.70 H new ATOM 0 HZ2 LYS A 54 2.108 7.136 17.531 1.00 4.70 H new ATOM 0 HZ3 LYS A 54 3.641 7.776 17.180 1.00 4.70 H new ATOM 879 N SER A 55 -0.631 3.621 12.257 1.00 1.83 N ATOM 880 CA SER A 55 -2.060 3.965 12.524 1.00 1.87 C ATOM 881 C SER A 55 -2.887 3.695 11.267 1.00 1.77 C ATOM 882 O SER A 55 -2.420 3.878 10.158 1.00 2.70 O ATOM 883 CB SER A 55 -2.175 5.445 12.899 1.00 2.34 C ATOM 884 OG SER A 55 -1.571 6.234 11.883 1.00 3.88 O ATOM 0 H SER A 55 -0.439 3.281 11.315 1.00 1.83 H new ATOM 0 HA SER A 55 -2.431 3.355 13.348 1.00 1.87 H new ATOM 0 HB2 SER A 55 -3.223 5.722 13.016 1.00 2.34 H new ATOM 0 HB3 SER A 55 -1.687 5.629 13.856 1.00 2.34 H new ATOM 0 HG SER A 55 -0.790 6.698 12.250 1.00 3.88 H new ATOM 890 N GLY A 56 -4.110 3.263 11.433 1.00 1.50 N ATOM 891 CA GLY A 56 -4.976 2.979 10.250 1.00 1.65 C ATOM 892 C GLY A 56 -5.618 4.278 9.758 1.00 1.43 C ATOM 893 O GLY A 56 -5.909 4.429 8.587 1.00 1.55 O ATOM 0 H GLY A 56 -4.547 3.094 12.339 1.00 1.50 H new ATOM 0 HA2 GLY A 56 -4.384 2.530 9.453 1.00 1.65 H new ATOM 0 HA3 GLY A 56 -5.749 2.258 10.517 1.00 1.65 H new ATOM 897 N ALA A 57 -5.838 5.216 10.645 1.00 1.34 N ATOM 898 CA ALA A 57 -6.461 6.510 10.237 1.00 1.35 C ATOM 899 C ALA A 57 -5.539 7.240 9.255 1.00 1.13 C ATOM 900 O ALA A 57 -5.992 7.992 8.413 1.00 1.13 O ATOM 901 CB ALA A 57 -6.679 7.384 11.474 1.00 1.45 C ATOM 0 H ALA A 57 -5.612 5.140 11.637 1.00 1.34 H new ATOM 0 HA ALA A 57 -7.419 6.312 9.756 1.00 1.35 H new ATOM 0 HB1 ALA A 57 -7.134 8.329 11.176 1.00 1.45 H new ATOM 0 HB2 ALA A 57 -7.338 6.868 12.172 1.00 1.45 H new ATOM 0 HB3 ALA A 57 -5.721 7.578 11.956 1.00 1.45 H new ATOM 907 N GLU A 58 -4.251 7.023 9.360 1.00 1.03 N ATOM 908 CA GLU A 58 -3.294 7.703 8.437 1.00 0.89 C ATOM 909 C GLU A 58 -3.584 7.282 6.994 1.00 0.83 C ATOM 910 O GLU A 58 -3.687 8.110 6.105 1.00 0.85 O ATOM 911 CB GLU A 58 -1.861 7.308 8.812 1.00 0.97 C ATOM 912 CG GLU A 58 -1.249 8.387 9.708 1.00 1.58 C ATOM 913 CD GLU A 58 0.115 7.917 10.217 1.00 2.08 C ATOM 914 OE1 GLU A 58 0.972 7.645 9.392 1.00 2.89 O ATOM 915 OE2 GLU A 58 0.280 7.838 11.423 1.00 3.03 O ATOM 0 H GLU A 58 -3.822 6.403 10.047 1.00 1.03 H new ATOM 0 HA GLU A 58 -3.408 8.783 8.524 1.00 0.89 H new ATOM 0 HB2 GLU A 58 -1.861 6.349 9.329 1.00 0.97 H new ATOM 0 HB3 GLU A 58 -1.259 7.185 7.911 1.00 0.97 H new ATOM 0 HG2 GLU A 58 -1.140 9.318 9.151 1.00 1.58 H new ATOM 0 HG3 GLU A 58 -1.911 8.594 10.549 1.00 1.58 H new ATOM 922 N ALA A 59 -3.724 6.000 6.753 1.00 0.86 N ATOM 923 CA ALA A 59 -4.016 5.520 5.368 1.00 0.90 C ATOM 924 C ALA A 59 -5.332 6.133 4.883 1.00 0.96 C ATOM 925 O ALA A 59 -5.520 6.365 3.704 1.00 1.04 O ATOM 926 CB ALA A 59 -4.132 3.994 5.366 1.00 1.08 C ATOM 0 H ALA A 59 -3.648 5.266 7.457 1.00 0.86 H new ATOM 0 HA ALA A 59 -3.207 5.821 4.703 1.00 0.90 H new ATOM 0 HB1 ALA A 59 -4.345 3.647 4.355 1.00 1.08 H new ATOM 0 HB2 ALA A 59 -3.194 3.557 5.710 1.00 1.08 H new ATOM 0 HB3 ALA A 59 -4.940 3.690 6.032 1.00 1.08 H new ATOM 932 N LYS A 60 -6.240 6.404 5.788 1.00 1.01 N ATOM 933 CA LYS A 60 -7.544 7.014 5.391 1.00 1.17 C ATOM 934 C LYS A 60 -7.287 8.392 4.782 1.00 1.00 C ATOM 935 O LYS A 60 -7.898 8.771 3.801 1.00 1.08 O ATOM 936 CB LYS A 60 -8.437 7.158 6.626 1.00 1.43 C ATOM 937 CG LYS A 60 -9.902 7.243 6.190 1.00 2.24 C ATOM 938 CD LYS A 60 -10.806 7.153 7.421 1.00 2.67 C ATOM 939 CE LYS A 60 -10.934 5.691 7.854 1.00 2.50 C ATOM 940 NZ LYS A 60 -12.096 5.546 8.776 1.00 3.20 N ATOM 0 H LYS A 60 -6.133 6.228 6.787 1.00 1.01 H new ATOM 0 HA LYS A 60 -8.041 6.377 4.660 1.00 1.17 H new ATOM 0 HB2 LYS A 60 -8.294 6.308 7.293 1.00 1.43 H new ATOM 0 HB3 LYS A 60 -8.161 8.052 7.186 1.00 1.43 H new ATOM 0 HG2 LYS A 60 -10.082 8.179 5.661 1.00 2.24 H new ATOM 0 HG3 LYS A 60 -10.133 6.435 5.496 1.00 2.24 H new ATOM 0 HD2 LYS A 60 -10.392 7.749 8.234 1.00 2.67 H new ATOM 0 HD3 LYS A 60 -11.790 7.564 7.194 1.00 2.67 H new ATOM 0 HE2 LYS A 60 -11.067 5.052 6.981 1.00 2.50 H new ATOM 0 HE3 LYS A 60 -10.020 5.366 8.350 1.00 2.50 H new ATOM 0 HZ1 LYS A 60 -12.183 4.552 9.071 1.00 3.20 H new ATOM 0 HZ2 LYS A 60 -11.951 6.144 9.614 1.00 3.20 H new ATOM 0 HZ3 LYS A 60 -12.966 5.840 8.287 1.00 3.20 H new ATOM 954 N LYS A 61 -6.375 9.137 5.354 1.00 0.88 N ATOM 955 CA LYS A 61 -6.055 10.491 4.813 1.00 0.92 C ATOM 956 C LYS A 61 -5.493 10.345 3.395 1.00 0.78 C ATOM 957 O LYS A 61 -5.663 11.212 2.559 1.00 0.92 O ATOM 958 CB LYS A 61 -5.011 11.162 5.716 1.00 1.02 C ATOM 959 CG LYS A 61 -4.697 12.569 5.195 1.00 2.04 C ATOM 960 CD LYS A 61 -4.128 13.418 6.333 1.00 2.17 C ATOM 961 CE LYS A 61 -2.694 12.980 6.630 1.00 2.06 C ATOM 962 NZ LYS A 61 -2.114 13.856 7.686 1.00 2.73 N ATOM 0 H LYS A 61 -5.837 8.863 6.176 1.00 0.88 H new ATOM 0 HA LYS A 61 -6.957 11.103 4.786 1.00 0.92 H new ATOM 0 HB2 LYS A 61 -5.384 11.218 6.738 1.00 1.02 H new ATOM 0 HB3 LYS A 61 -4.101 10.563 5.742 1.00 1.02 H new ATOM 0 HG2 LYS A 61 -3.981 12.514 4.375 1.00 2.04 H new ATOM 0 HG3 LYS A 61 -5.601 13.032 4.798 1.00 2.04 H new ATOM 0 HD2 LYS A 61 -4.148 14.473 6.059 1.00 2.17 H new ATOM 0 HD3 LYS A 61 -4.745 13.309 7.225 1.00 2.17 H new ATOM 0 HE2 LYS A 61 -2.681 11.940 6.958 1.00 2.06 H new ATOM 0 HE3 LYS A 61 -2.090 13.036 5.724 1.00 2.06 H new ATOM 0 HZ1 LYS A 61 -1.138 13.557 7.888 1.00 2.73 H new ATOM 0 HZ2 LYS A 61 -2.113 14.843 7.357 1.00 2.73 H new ATOM 0 HZ3 LYS A 61 -2.685 13.780 8.552 1.00 2.73 H new ATOM 976 N LEU A 62 -4.827 9.251 3.125 1.00 0.70 N ATOM 977 CA LEU A 62 -4.253 9.036 1.765 1.00 0.87 C ATOM 978 C LEU A 62 -5.405 8.883 0.746 1.00 1.09 C ATOM 979 O LEU A 62 -6.197 7.973 0.877 1.00 1.36 O ATOM 980 CB LEU A 62 -3.410 7.756 1.763 1.00 1.00 C ATOM 981 CG LEU A 62 -2.365 7.810 2.884 1.00 0.97 C ATOM 982 CD1 LEU A 62 -1.592 6.489 2.909 1.00 1.11 C ATOM 983 CD2 LEU A 62 -1.391 8.977 2.641 1.00 1.02 C ATOM 0 H LEU A 62 -4.656 8.497 3.790 1.00 0.70 H new ATOM 0 HA LEU A 62 -3.628 9.887 1.494 1.00 0.87 H new ATOM 0 HB2 LEU A 62 -4.054 6.887 1.898 1.00 1.00 H new ATOM 0 HB3 LEU A 62 -2.915 7.639 0.799 1.00 1.00 H new ATOM 0 HG LEU A 62 -2.865 7.964 3.840 1.00 0.97 H new ATOM 0 HD11 LEU A 62 -0.846 6.519 3.704 1.00 1.11 H new ATOM 0 HD12 LEU A 62 -2.283 5.666 3.091 1.00 1.11 H new ATOM 0 HD13 LEU A 62 -1.095 6.340 1.950 1.00 1.11 H new ATOM 0 HD21 LEU A 62 -0.653 9.007 3.442 1.00 1.02 H new ATOM 0 HD22 LEU A 62 -0.885 8.836 1.686 1.00 1.02 H new ATOM 0 HD23 LEU A 62 -1.945 9.916 2.622 1.00 1.02 H new ATOM 995 N PRO A 63 -5.489 9.762 -0.243 1.00 1.18 N ATOM 996 CA PRO A 63 -6.566 9.674 -1.250 1.00 1.45 C ATOM 997 C PRO A 63 -6.453 8.374 -2.065 1.00 1.73 C ATOM 998 O PRO A 63 -7.388 7.982 -2.739 1.00 3.11 O ATOM 999 CB PRO A 63 -6.363 10.896 -2.159 1.00 1.62 C ATOM 1000 CG PRO A 63 -5.099 11.645 -1.671 1.00 1.62 C ATOM 1001 CD PRO A 63 -4.555 10.895 -0.446 1.00 1.30 C ATOM 0 HA PRO A 63 -7.552 9.664 -0.786 1.00 1.45 H new ATOM 0 HB2 PRO A 63 -6.245 10.585 -3.197 1.00 1.62 H new ATOM 0 HB3 PRO A 63 -7.234 11.550 -2.119 1.00 1.62 H new ATOM 0 HG2 PRO A 63 -4.348 11.683 -2.460 1.00 1.62 H new ATOM 0 HG3 PRO A 63 -5.341 12.676 -1.412 1.00 1.62 H new ATOM 0 HD2 PRO A 63 -3.538 10.542 -0.619 1.00 1.30 H new ATOM 0 HD3 PRO A 63 -4.523 11.542 0.431 1.00 1.30 H new ATOM 1009 N GLY A 64 -5.320 7.713 -2.024 1.00 1.58 N ATOM 1010 CA GLY A 64 -5.156 6.453 -2.813 1.00 1.90 C ATOM 1011 C GLY A 64 -5.367 5.229 -1.915 1.00 1.73 C ATOM 1012 O GLY A 64 -6.024 4.279 -2.299 1.00 2.04 O ATOM 0 H GLY A 64 -4.504 7.992 -1.479 1.00 1.58 H new ATOM 0 HA2 GLY A 64 -5.871 6.436 -3.636 1.00 1.90 H new ATOM 0 HA3 GLY A 64 -4.160 6.420 -3.255 1.00 1.90 H new ATOM 1016 N VAL A 65 -4.812 5.242 -0.730 1.00 1.64 N ATOM 1017 CA VAL A 65 -4.978 4.069 0.194 1.00 1.78 C ATOM 1018 C VAL A 65 -6.011 4.428 1.267 1.00 2.04 C ATOM 1019 O VAL A 65 -6.311 5.584 1.484 1.00 2.38 O ATOM 1020 CB VAL A 65 -3.636 3.673 0.882 1.00 1.87 C ATOM 1021 CG1 VAL A 65 -3.275 2.232 0.511 1.00 1.80 C ATOM 1022 CG2 VAL A 65 -2.477 4.588 0.450 1.00 2.06 C ATOM 0 H VAL A 65 -4.252 6.010 -0.359 1.00 1.64 H new ATOM 0 HA VAL A 65 -5.311 3.215 -0.397 1.00 1.78 H new ATOM 0 HB VAL A 65 -3.779 3.776 1.958 1.00 1.87 H new ATOM 0 HG11 VAL A 65 -2.337 1.956 0.993 1.00 1.80 H new ATOM 0 HG12 VAL A 65 -4.066 1.561 0.846 1.00 1.80 H new ATOM 0 HG13 VAL A 65 -3.165 2.151 -0.570 1.00 1.80 H new ATOM 0 HG21 VAL A 65 -1.561 4.277 0.953 1.00 2.06 H new ATOM 0 HG22 VAL A 65 -2.340 4.517 -0.629 1.00 2.06 H new ATOM 0 HG23 VAL A 65 -2.707 5.619 0.720 1.00 2.06 H new ATOM 1032 N GLY A 66 -6.554 3.443 1.940 1.00 2.51 N ATOM 1033 CA GLY A 66 -7.566 3.727 3.002 1.00 2.96 C ATOM 1034 C GLY A 66 -8.899 3.067 2.642 1.00 2.24 C ATOM 1035 O GLY A 66 -9.949 3.675 2.745 1.00 3.02 O ATOM 0 H GLY A 66 -6.340 2.456 1.799 1.00 2.51 H new ATOM 0 HA2 GLY A 66 -7.213 3.352 3.963 1.00 2.96 H new ATOM 0 HA3 GLY A 66 -7.701 4.803 3.110 1.00 2.96 H new ATOM 1039 N THR A 67 -8.865 1.827 2.225 1.00 1.92 N ATOM 1040 CA THR A 67 -10.126 1.117 1.861 1.00 1.62 C ATOM 1041 C THR A 67 -9.866 -0.391 1.838 1.00 1.48 C ATOM 1042 O THR A 67 -10.350 -1.125 2.679 1.00 2.63 O ATOM 1043 CB THR A 67 -10.598 1.583 0.479 1.00 2.30 C ATOM 1044 OG1 THR A 67 -10.735 2.997 0.481 1.00 3.07 O ATOM 1045 CG2 THR A 67 -11.948 0.940 0.152 1.00 2.89 C ATOM 0 H THR A 67 -8.014 1.274 2.121 1.00 1.92 H new ATOM 0 HA THR A 67 -10.899 1.342 2.596 1.00 1.62 H new ATOM 0 HB THR A 67 -9.867 1.287 -0.273 1.00 2.30 H new ATOM 0 HG1 THR A 67 -10.966 3.302 1.383 1.00 3.07 H new ATOM 0 HG21 THR A 67 -12.281 1.273 -0.831 1.00 2.89 H new ATOM 0 HG22 THR A 67 -11.844 -0.145 0.151 1.00 2.89 H new ATOM 0 HG23 THR A 67 -12.682 1.233 0.902 1.00 2.89 H new ATOM 1053 N LYS A 68 -9.101 -0.854 0.883 1.00 1.19 N ATOM 1054 CA LYS A 68 -8.797 -2.311 0.798 1.00 1.01 C ATOM 1055 C LYS A 68 -7.285 -2.518 0.915 1.00 0.84 C ATOM 1056 O LYS A 68 -6.825 -3.452 1.545 1.00 0.89 O ATOM 1057 CB LYS A 68 -9.286 -2.858 -0.546 1.00 1.24 C ATOM 1058 CG LYS A 68 -10.810 -2.994 -0.519 1.00 1.96 C ATOM 1059 CD LYS A 68 -11.197 -4.268 0.233 1.00 2.39 C ATOM 1060 CE LYS A 68 -11.069 -5.472 -0.700 1.00 2.87 C ATOM 1061 NZ LYS A 68 -10.967 -6.719 0.108 1.00 4.10 N ATOM 0 H LYS A 68 -8.673 -0.281 0.156 1.00 1.19 H new ATOM 0 HA LYS A 68 -9.302 -2.838 1.607 1.00 1.01 H new ATOM 0 HB2 LYS A 68 -8.984 -2.191 -1.353 1.00 1.24 H new ATOM 0 HB3 LYS A 68 -8.827 -3.827 -0.745 1.00 1.24 H new ATOM 0 HG2 LYS A 68 -11.254 -2.124 -0.035 1.00 1.96 H new ATOM 0 HG3 LYS A 68 -11.201 -3.027 -1.536 1.00 1.96 H new ATOM 0 HD2 LYS A 68 -10.553 -4.399 1.103 1.00 2.39 H new ATOM 0 HD3 LYS A 68 -12.219 -4.188 0.602 1.00 2.39 H new ATOM 0 HE2 LYS A 68 -11.933 -5.525 -1.363 1.00 2.87 H new ATOM 0 HE3 LYS A 68 -10.188 -5.363 -1.333 1.00 2.87 H new ATOM 0 HZ1 LYS A 68 -10.880 -7.538 -0.527 1.00 4.10 H new ATOM 0 HZ2 LYS A 68 -10.130 -6.667 0.723 1.00 4.10 H new ATOM 0 HZ3 LYS A 68 -11.820 -6.824 0.693 1.00 4.10 H new ATOM 1075 N ILE A 69 -6.513 -1.650 0.313 1.00 0.79 N ATOM 1076 CA ILE A 69 -5.028 -1.781 0.381 1.00 0.69 C ATOM 1077 C ILE A 69 -4.540 -1.332 1.759 1.00 0.68 C ATOM 1078 O ILE A 69 -3.539 -1.810 2.256 1.00 0.66 O ATOM 1079 CB ILE A 69 -4.387 -0.900 -0.695 1.00 0.69 C ATOM 1080 CG1 ILE A 69 -5.030 -1.196 -2.060 1.00 0.72 C ATOM 1081 CG2 ILE A 69 -2.882 -1.175 -0.757 1.00 0.81 C ATOM 1082 CD1 ILE A 69 -4.811 -2.663 -2.450 1.00 2.13 C ATOM 0 H ILE A 69 -6.850 -0.852 -0.225 1.00 0.79 H new ATOM 0 HA ILE A 69 -4.748 -2.821 0.215 1.00 0.69 H new ATOM 0 HB ILE A 69 -4.549 0.149 -0.445 1.00 0.69 H new ATOM 0 HG12 ILE A 69 -6.098 -0.980 -2.020 1.00 0.72 H new ATOM 0 HG13 ILE A 69 -4.601 -0.543 -2.820 1.00 0.72 H new ATOM 0 HG21 ILE A 69 -2.429 -0.547 -1.524 1.00 0.81 H new ATOM 0 HG22 ILE A 69 -2.431 -0.951 0.210 1.00 0.81 H new ATOM 0 HG23 ILE A 69 -2.714 -2.224 -1.001 1.00 0.81 H new ATOM 0 HD11 ILE A 69 -5.273 -2.855 -3.419 1.00 2.13 H new ATOM 0 HD12 ILE A 69 -3.742 -2.868 -2.511 1.00 2.13 H new ATOM 0 HD13 ILE A 69 -5.262 -3.311 -1.698 1.00 2.13 H new ATOM 1094 N ALA A 70 -5.241 -0.414 2.378 1.00 0.76 N ATOM 1095 CA ALA A 70 -4.823 0.074 3.726 1.00 0.81 C ATOM 1096 C ALA A 70 -4.843 -1.087 4.723 1.00 0.72 C ATOM 1097 O ALA A 70 -4.091 -1.105 5.680 1.00 0.71 O ATOM 1098 CB ALA A 70 -5.790 1.164 4.195 1.00 0.99 C ATOM 0 H ALA A 70 -6.086 0.018 2.006 1.00 0.76 H new ATOM 0 HA ALA A 70 -3.814 0.481 3.666 1.00 0.81 H new ATOM 0 HB1 ALA A 70 -5.486 1.521 5.179 1.00 0.99 H new ATOM 0 HB2 ALA A 70 -5.775 1.993 3.487 1.00 0.99 H new ATOM 0 HB3 ALA A 70 -6.799 0.755 4.253 1.00 0.99 H new ATOM 1104 N GLU A 71 -5.697 -2.056 4.505 1.00 0.73 N ATOM 1105 CA GLU A 71 -5.770 -3.221 5.435 1.00 0.76 C ATOM 1106 C GLU A 71 -4.472 -4.026 5.345 1.00 0.67 C ATOM 1107 O GLU A 71 -3.967 -4.517 6.337 1.00 0.68 O ATOM 1108 CB GLU A 71 -6.952 -4.111 5.048 1.00 0.92 C ATOM 1109 CG GLU A 71 -7.483 -4.826 6.291 1.00 1.46 C ATOM 1110 CD GLU A 71 -8.550 -3.961 6.962 1.00 2.42 C ATOM 1111 OE1 GLU A 71 -8.264 -2.807 7.237 1.00 3.72 O ATOM 1112 OE2 GLU A 71 -9.638 -4.466 7.191 1.00 2.96 O ATOM 0 H GLU A 71 -6.348 -2.089 3.720 1.00 0.73 H new ATOM 0 HA GLU A 71 -5.906 -2.863 6.456 1.00 0.76 H new ATOM 0 HB2 GLU A 71 -7.741 -3.509 4.597 1.00 0.92 H new ATOM 0 HB3 GLU A 71 -6.641 -4.841 4.301 1.00 0.92 H new ATOM 0 HG2 GLU A 71 -7.904 -5.793 6.015 1.00 1.46 H new ATOM 0 HG3 GLU A 71 -6.667 -5.021 6.987 1.00 1.46 H new ATOM 1119 N LYS A 72 -3.930 -4.161 4.161 1.00 0.66 N ATOM 1120 CA LYS A 72 -2.662 -4.932 3.995 1.00 0.73 C ATOM 1121 C LYS A 72 -1.500 -4.133 4.590 1.00 0.68 C ATOM 1122 O LYS A 72 -0.577 -4.692 5.157 1.00 0.77 O ATOM 1123 CB LYS A 72 -2.403 -5.176 2.506 1.00 0.87 C ATOM 1124 CG LYS A 72 -1.707 -6.526 2.323 1.00 1.54 C ATOM 1125 CD LYS A 72 -2.704 -7.658 2.591 1.00 2.28 C ATOM 1126 CE LYS A 72 -3.315 -8.132 1.269 1.00 2.04 C ATOM 1127 NZ LYS A 72 -4.675 -7.543 1.111 1.00 2.98 N ATOM 0 H LYS A 72 -4.313 -3.769 3.300 1.00 0.66 H new ATOM 0 HA LYS A 72 -2.748 -5.889 4.510 1.00 0.73 H new ATOM 0 HB2 LYS A 72 -3.344 -5.162 1.955 1.00 0.87 H new ATOM 0 HB3 LYS A 72 -1.783 -4.377 2.098 1.00 0.87 H new ATOM 0 HG2 LYS A 72 -1.311 -6.608 1.311 1.00 1.54 H new ATOM 0 HG3 LYS A 72 -0.860 -6.605 3.004 1.00 1.54 H new ATOM 0 HD2 LYS A 72 -2.202 -8.488 3.089 1.00 2.28 H new ATOM 0 HD3 LYS A 72 -3.490 -7.312 3.263 1.00 2.28 H new ATOM 0 HE2 LYS A 72 -2.679 -7.835 0.435 1.00 2.04 H new ATOM 0 HE3 LYS A 72 -3.374 -9.220 1.253 1.00 2.04 H new ATOM 0 HZ1 LYS A 72 -5.393 -8.259 1.343 1.00 2.98 H new ATOM 0 HZ2 LYS A 72 -4.778 -6.730 1.751 1.00 2.98 H new ATOM 0 HZ3 LYS A 72 -4.805 -7.228 0.128 1.00 2.98 H new ATOM 1141 N ILE A 73 -1.541 -2.831 4.467 1.00 0.65 N ATOM 1142 CA ILE A 73 -0.447 -1.983 5.023 1.00 0.72 C ATOM 1143 C ILE A 73 -0.400 -2.165 6.546 1.00 0.65 C ATOM 1144 O ILE A 73 0.664 -2.276 7.134 1.00 0.79 O ATOM 1145 CB ILE A 73 -0.709 -0.516 4.645 1.00 0.85 C ATOM 1146 CG1 ILE A 73 -0.653 -0.391 3.115 1.00 1.17 C ATOM 1147 CG2 ILE A 73 0.357 0.390 5.273 1.00 0.89 C ATOM 1148 CD1 ILE A 73 -0.958 1.047 2.683 1.00 1.03 C ATOM 0 H ILE A 73 -2.290 -2.317 4.003 1.00 0.65 H new ATOM 0 HA ILE A 73 0.518 -2.278 4.610 1.00 0.72 H new ATOM 0 HB ILE A 73 -1.688 -0.210 5.015 1.00 0.85 H new ATOM 0 HG12 ILE A 73 0.334 -0.683 2.756 1.00 1.17 H new ATOM 0 HG13 ILE A 73 -1.372 -1.073 2.662 1.00 1.17 H new ATOM 0 HG21 ILE A 73 0.161 1.427 4.998 1.00 0.89 H new ATOM 0 HG22 ILE A 73 0.326 0.290 6.358 1.00 0.89 H new ATOM 0 HG23 ILE A 73 1.342 0.098 4.910 1.00 0.89 H new ATOM 0 HD11 ILE A 73 -0.914 1.117 1.596 1.00 1.03 H new ATOM 0 HD12 ILE A 73 -1.955 1.326 3.025 1.00 1.03 H new ATOM 0 HD13 ILE A 73 -0.222 1.722 3.120 1.00 1.03 H new ATOM 1160 N ASP A 74 -1.541 -2.223 7.181 1.00 0.62 N ATOM 1161 CA ASP A 74 -1.566 -2.427 8.658 1.00 0.70 C ATOM 1162 C ASP A 74 -1.014 -3.821 8.968 1.00 0.73 C ATOM 1163 O ASP A 74 -0.437 -4.052 10.014 1.00 0.84 O ATOM 1164 CB ASP A 74 -3.006 -2.319 9.168 1.00 0.79 C ATOM 1165 CG ASP A 74 -3.000 -2.198 10.694 1.00 1.61 C ATOM 1166 OD1 ASP A 74 -2.814 -1.094 11.180 1.00 2.36 O ATOM 1167 OD2 ASP A 74 -3.181 -3.209 11.349 1.00 2.81 O ATOM 0 H ASP A 74 -2.457 -2.138 6.740 1.00 0.62 H new ATOM 0 HA ASP A 74 -0.958 -1.667 9.149 1.00 0.70 H new ATOM 0 HB2 ASP A 74 -3.495 -1.451 8.726 1.00 0.79 H new ATOM 0 HB3 ASP A 74 -3.577 -3.196 8.864 1.00 0.79 H new ATOM 1172 N GLU A 75 -1.181 -4.752 8.055 1.00 0.71 N ATOM 1173 CA GLU A 75 -0.661 -6.135 8.276 1.00 0.84 C ATOM 1174 C GLU A 75 0.856 -6.080 8.470 1.00 0.88 C ATOM 1175 O GLU A 75 1.411 -6.785 9.292 1.00 0.98 O ATOM 1176 CB GLU A 75 -0.990 -7.005 7.061 1.00 0.92 C ATOM 1177 CG GLU A 75 -0.826 -8.481 7.429 1.00 1.44 C ATOM 1178 CD GLU A 75 -0.995 -9.342 6.177 1.00 1.98 C ATOM 1179 OE1 GLU A 75 -0.332 -9.059 5.193 1.00 3.25 O ATOM 1180 OE2 GLU A 75 -1.786 -10.271 6.223 1.00 2.50 O ATOM 0 H GLU A 75 -1.657 -4.609 7.164 1.00 0.71 H new ATOM 0 HA GLU A 75 -1.127 -6.563 9.163 1.00 0.84 H new ATOM 0 HB2 GLU A 75 -2.010 -6.813 6.729 1.00 0.92 H new ATOM 0 HB3 GLU A 75 -0.332 -6.751 6.230 1.00 0.92 H new ATOM 0 HG2 GLU A 75 0.157 -8.650 7.869 1.00 1.44 H new ATOM 0 HG3 GLU A 75 -1.564 -8.764 8.180 1.00 1.44 H new ATOM 1187 N PHE A 76 1.527 -5.235 7.725 1.00 0.84 N ATOM 1188 CA PHE A 76 3.009 -5.116 7.870 1.00 0.95 C ATOM 1189 C PHE A 76 3.335 -4.631 9.273 1.00 1.01 C ATOM 1190 O PHE A 76 4.186 -5.174 9.953 1.00 1.15 O ATOM 1191 CB PHE A 76 3.566 -4.107 6.853 1.00 1.07 C ATOM 1192 CG PHE A 76 3.007 -4.354 5.462 1.00 0.96 C ATOM 1193 CD1 PHE A 76 2.724 -5.655 5.013 1.00 2.10 C ATOM 1194 CD2 PHE A 76 2.783 -3.264 4.612 1.00 1.90 C ATOM 1195 CE1 PHE A 76 2.217 -5.858 3.724 1.00 2.41 C ATOM 1196 CE2 PHE A 76 2.279 -3.469 3.322 1.00 2.05 C ATOM 1197 CZ PHE A 76 1.995 -4.765 2.879 1.00 1.71 C ATOM 0 H PHE A 76 1.111 -4.623 7.023 1.00 0.84 H new ATOM 0 HA PHE A 76 3.461 -6.092 7.691 1.00 0.95 H new ATOM 0 HB2 PHE A 76 3.319 -3.094 7.171 1.00 1.07 H new ATOM 0 HB3 PHE A 76 4.653 -4.177 6.827 1.00 1.07 H new ATOM 0 HD1 PHE A 76 2.898 -6.500 5.663 1.00 2.10 H new ATOM 0 HD2 PHE A 76 3.000 -2.262 4.953 1.00 1.90 H new ATOM 0 HE1 PHE A 76 1.997 -6.858 3.382 1.00 2.41 H new ATOM 0 HE2 PHE A 76 2.109 -2.626 2.669 1.00 2.05 H new ATOM 0 HZ PHE A 76 1.604 -4.922 1.884 1.00 1.71 H new ATOM 1207 N LEU A 77 2.677 -3.593 9.694 1.00 1.02 N ATOM 1208 CA LEU A 77 2.943 -3.025 11.042 1.00 1.22 C ATOM 1209 C LEU A 77 1.994 -3.628 12.085 1.00 1.22 C ATOM 1210 O LEU A 77 1.794 -3.063 13.144 1.00 1.49 O ATOM 1211 CB LEU A 77 2.771 -1.510 10.967 1.00 1.38 C ATOM 1212 CG LEU A 77 3.650 -0.965 9.831 1.00 1.31 C ATOM 1213 CD1 LEU A 77 2.928 0.173 9.120 1.00 1.58 C ATOM 1214 CD2 LEU A 77 4.970 -0.465 10.409 1.00 2.41 C ATOM 0 H LEU A 77 1.958 -3.108 9.157 1.00 1.02 H new ATOM 0 HA LEU A 77 3.960 -3.268 11.350 1.00 1.22 H new ATOM 0 HB2 LEU A 77 1.726 -1.258 10.789 1.00 1.38 H new ATOM 0 HB3 LEU A 77 3.053 -1.051 11.915 1.00 1.38 H new ATOM 0 HG LEU A 77 3.849 -1.759 9.112 1.00 1.31 H new ATOM 0 HD11 LEU A 77 3.556 0.556 8.315 1.00 1.58 H new ATOM 0 HD12 LEU A 77 1.990 -0.195 8.705 1.00 1.58 H new ATOM 0 HD13 LEU A 77 2.721 0.973 9.831 1.00 1.58 H new ATOM 0 HD21 LEU A 77 5.596 -0.078 9.605 1.00 2.41 H new ATOM 0 HD22 LEU A 77 4.774 0.328 11.131 1.00 2.41 H new ATOM 0 HD23 LEU A 77 5.485 -1.288 10.905 1.00 2.41 H new ATOM 1226 N ALA A 78 1.416 -4.770 11.802 1.00 1.09 N ATOM 1227 CA ALA A 78 0.490 -5.407 12.783 1.00 1.15 C ATOM 1228 C ALA A 78 1.294 -6.328 13.707 1.00 1.47 C ATOM 1229 O ALA A 78 1.348 -6.125 14.906 1.00 1.91 O ATOM 1230 CB ALA A 78 -0.572 -6.217 12.031 1.00 1.09 C ATOM 0 H ALA A 78 1.547 -5.287 10.933 1.00 1.09 H new ATOM 0 HA ALA A 78 -0.004 -4.640 13.379 1.00 1.15 H new ATOM 0 HB1 ALA A 78 -1.249 -6.683 12.747 1.00 1.09 H new ATOM 0 HB2 ALA A 78 -1.137 -5.555 11.375 1.00 1.09 H new ATOM 0 HB3 ALA A 78 -0.086 -6.990 11.436 1.00 1.09 H new